# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_AlOC-61
_database_code_depnum_ccdc_archive 'CCDC 2117926'
loop_
_audit_author_name
_audit_author_address
'Yi Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AlOC-61
_chemical_formula_moiety         'C48 H120 Al12 N12 O36'
_chemical_formula_sum            'C48 H120 Al12 N12 O36'
_chemical_formula_weight         1765.31
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C N O Al I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   28.6072(7)
_cell_length_b                   28.6072(7)
_cell_length_c                   10.6348(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7537.2(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    6101
_cell_measurement_temperature    99.98(12)
_cell_measurement_theta_max      60.4930
_cell_measurement_theta_min      2.6750
_shelx_estimated_absorpt_T_max   0.603
_shelx_estimated_absorpt_T_min   0.399
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2808
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          1
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33637
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.803
_diffrn_reflns_theta_min         2.686
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -39.00   0.50    6.96    --  -75.09 167.00   1.00   98
  2  ω   -140.00-100.00   0.50    6.96    --  -75.09 167.00   1.00   80
  3  ω    -12.00  14.00   0.50    1.00    --   -0.62  19.00-180.00   52
  4  ω    -15.00  47.00   0.50    1.00    --   -0.62  38.00  60.00  124
  5  ω     76.00 102.00   0.50    6.96    --   73.84-125.00 120.00   52
  6  ω     22.00  74.00   0.50    6.96    --   73.84-125.00 120.00  104
  7  ω     80.00 118.00   0.50    6.96    --   73.84 124.00 169.00   76
  8  ω    -91.00 -15.00   0.50    6.96    --  -75.09  57.00-180.00  152
  9  ω    -69.00  -1.00   0.50    6.96    --  -75.09  38.00-180.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0527357000
_diffrn_orient_matrix_UB_12      -0.0195750000
_diffrn_orient_matrix_UB_13      0.0208516000
_diffrn_orient_matrix_UB_21      0.0082024000
_diffrn_orient_matrix_UB_22      0.0503492000
_diffrn_orient_matrix_UB_23      0.0042827000
_diffrn_orient_matrix_UB_31      -0.0085091000
_diffrn_orient_matrix_UB_32      -0.0015050000
_diffrn_orient_matrix_UB_33      -0.1241160000
_diffrn_oxdiff_digest_frames     
;
010cdd31135ef5046984ca550be82e1b39000250b64
;
_diffrn_oxdiff_digest_hkl        
;
019238ef49bf228b8eed4785aaff964bb82528
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5405
_reflns_number_total             11324
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.00016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         11324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0862
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1285P)²+12.4104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2785
_refine_ls_wR_factor_ref         0.3098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C00W(H00D,H00E), C00X(H00P,H00Q), C00Y(H00H,H00K), C00Z(H00R,
 H00S), C010(H01A,H01B), C011(H01C,H01D), C012(H01E,H01F), C013(H01Z,H),
 C014(H01G,H01H), C015(H01I,H01J), C016(H01K,H01L), C018(H01M,H01N), C019(H01,
 HA), C01B(H01O,H01P), C01C(H01Q,H01R), C01D(H0AA,HB), C01F(H01S,H01T),
 C01G(H1AA,HC), C01H(H2AA,HD), C01I(H01U,H01V), C01K(H01W,H01X), C01L(H01Y,HE),
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 O007(H007), O009(H009), O00C(H00C), O00E(H00L), O00F(H00F), O00G(H00G),
 O00I(H00I), O00J(H00J), O00L(H00O), O00M(H00M), O00N(H00N), O1(H1)
;
_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
Al01 Al 0.39026(5) 0.83914(5) 0.02750(11) 0.0313(3) Uani 1 1 d . . . . .
Al02 Al 0.27313(5) 0.77535(5) 0.06062(10) 0.0292(3) Uani 1 1 d . . . . .
Al03 Al 0.06263(5) 0.89326(5) 0.60173(10) 0.0306(3) Uani 1 1 d . . . . .
Al04 Al 0.21783(5) 0.72373(5) 0.29523(10) 0.0296(3) Uani 1 1 d . . . . .
Al05 Al 0.44214(5) 0.83556(5) 0.26210(10) 0.0301(3) Uani 1 1 d . . . . .
Al06 Al 0.11766(5) 0.94567(5) 0.36716(10) 0.0303(3) Uani 1 1 d . . . . .
O007 O 0.27469(11) 0.72761(11) 0.1787(2) 0.0285(6) Uani 1 1 d . . . . .
H007 H 0.295862 0.710539 0.182205 0.034 Uiso 1 1 calc R . . . .
O008 O 0.00789(11) 0.88459(10) 0.7118(2) 0.0266(6) Uani 1 1 d . . . . .
O009 O 0.06090(11) 0.94121(11) 0.4825(2) 0.0287(6) Uani 1 1 d . . . . .
H009 H 0.039504 0.958038 0.478796 0.034 Uiso 1 1 calc R . . . .
O00A O 0.32770(11) 0.78355(11) -0.0499(2) 0.0306(6) Uani 1 1 d . . . . .
O00B O 0.21096(11) 0.66124(11) 0.3730(2) 0.0294(6) Uani 1 1 d . . . . .
O00C O 0.33614(12) 0.83990(11) 0.1187(2) 0.0336(6) Uani 1 1 d . . . . .
H00C H 0.338580 0.865525 0.179062 0.040 Uiso 1 1 calc R . . . .
O00D O 0.44815(12) 0.88256(11) 0.1312(3) 0.0366(7) Uani 1 1 d . . . . .
O00E O 0.17181(11) 1.00061(12) 0.4571(2) 0.0355(7) Uani 1 1 d . . . . .
H00L H 0.195244 0.998816 0.517779 0.043 Uiso 1 1 calc R . . . .
O00F O 0.38661(12) 0.83492(11) 0.3540(2) 0.0342(7) Uani 1 1 d . . . . .
H00F H 0.349838 0.816088 0.328690 0.041 Uiso 1 1 calc R . . . .
O00G O 0.39405(11) 0.78627(11) 0.1436(2) 0.0295(6) Uani 1 1 d . . . . .
H00G H 0.376851 0.748020 0.140062 0.035 Uiso 1 1 calc R . . . .
O00H O 0.23257(12) 0.78155(12) 0.1920(2) 0.0349(7) Uani 1 1 d . . . . .
O00I O 0.21878(12) 0.72018(12) -0.0324(2) 0.0345(7) Uani 1 1 d . . . . .
H00I H 0.200848 0.683231 -0.008572 0.041 Uiso 1 1 calc R . . . .
O00J O 0.16274(11) 0.66917(12) 0.2027(2) 0.0353(7) Uani 1 1 d . . . . .
H00J H 0.139690 0.671498 0.141787 0.042 Uiso 1 1 calc R . . . .
O00K O 0.10367(13) 0.88768(13) 0.4688(3) 0.0381(7) Uani 1 1 d . . . . .
O00L O 0.11673(12) 0.94894(12) 0.6941(2) 0.0348(7) Uani 1 1 d . . . . .
H00O H 0.133854 0.985715 0.669042 0.042 Uiso 1 1 calc R . . . .
O00M O 0.17566(13) 0.73755(13) 0.4049(3) 0.0390(7) Uani 1 1 d . . . . .
H00M H 0.137480 0.719342 0.396867 0.047 Uiso 1 1 calc R . . . .
O00N O 0.40365(13) 0.89494(11) -0.0819(3) 0.0383(7) Uani 1 1 d . . . . .
H00N H 0.384908 0.914441 -0.075417 0.046 Uiso 1 1 calc R . . . .
N00P N 0.43045(14) 0.82079(14) -0.1047(3) 0.0326(8) Uani 1 1 d . . . . .
N00Q N 0.27620(14) 0.76349(14) 0.4285(3) 0.0330(8) Uani 1 1 d . . . . .
N00R N -0.09535(14) 0.84547(14) 0.7668(3) 0.0338(8) Uani 1 1 d . . . . .
N00S N 0.48978(16) 0.90733(14) 0.3561(3) 0.0403(9) Uani 1 1 d . . . . .
N00T N 0.08781(17) 0.84646(16) 0.6949(3) 0.0423(9) Uani 1 1 d . . . . .
N00U N 0.24994(16) 0.82440(15) -0.0330(3) 0.0397(9) Uani 1 1 d . . . . .
C00V C 0.33649(17) 0.74869(16) -0.1275(3) 0.0315(9) Uani 1 1 d . . . . .
H00A H 0.305976 0.729278 -0.186529 0.038 Uiso 1 1 calc R . . . .
H00B H 0.339990 0.721795 -0.075870 0.038 Uiso 1 1 calc R . . . .
C00W C 0.25519(16) 0.67001(16) 0.4492(3) 0.0302(8) Uani 1 1 d . . . . .
H00D H 0.285391 0.673593 0.396708 0.036 Uiso 1 1 calc R . . . .
H00E H 0.244486 0.639676 0.508573 0.036 Uiso 1 1 calc R . . . .
C00X C -0.00185(17) 0.91902(16) 0.7869(4) 0.0316(9) Uani 1 1 d . . . . .
H00P H -0.005846 0.945308 0.734073 0.038 Uiso 1 1 calc R . . . .
H00Q H 0.028337 0.939106 0.846387 0.038 Uiso 1 1 calc R . . . .
C00Y C 0.27166(17) 0.72237(16) 0.5203(3) 0.0310(9) Uani 1 1 d . . . . .
H00H H 0.244249 0.716307 0.584840 0.037 Uiso 1 1 calc R . . . .
H00K H 0.306707 0.734919 0.562968 0.037 Uiso 1 1 calc R . . . .
C00Z C -0.05439(18) 0.88268(18) 0.8585(3) 0.0346(9) Uani 1 1 d . . . . .
H00R H -0.048026 0.861728 0.923609 0.041 Uiso 1 1 calc R . . . .
H00S H -0.067333 0.904974 0.900590 0.041 Uiso 1 1 calc R . . . .
C010 C 0.38769(17) 0.78342(17) -0.1983(4) 0.0340(9) Uani 1 1 d . . . . .
H01A H 0.381678 0.804907 -0.262506 0.041 Uiso 1 1 calc R . . . .
H01B H 0.399744 0.760604 -0.241365 0.041 Uiso 1 1 calc R . . . .
C011 C 0.4432(2) 0.90696(18) -0.1752(4) 0.0463(12) Uani 1 1 d . . . . .
H01C H 0.470870 0.945676 -0.170143 0.056 Uiso 1 1 calc R . . . .
H01D H 0.426061 0.900247 -0.259227 0.056 Uiso 1 1 calc R . . . .
C012 C 0.2073(2) 0.7398(2) -0.1429(4) 0.0455(12) Uani 1 1 d . . . . .
H01E H 0.172895 0.711343 -0.179156 0.055 Uiso 1 1 calc R . . . .
H01F H 0.236208 0.748658 -0.205392 0.055 Uiso 1 1 calc R . . . .
C013 C -0.1342(2) 0.79296(18) 0.8226(4) 0.0429(11) Uani 1 1 d . . . . .
H01Z H -0.166180 0.773694 0.767323 0.052 Uiso 1 1 calc R . . . .
H H -0.146476 0.798385 0.905598 0.052 Uiso 1 1 calc R . . . .
C014 C 0.2632(2) 0.80314(19) 0.4829(4) 0.0456(11) Uani 1 1 d . . . . .
H01G H 0.275859 0.834697 0.426418 0.055 Uiso 1 1 calc R . . . .
H01H H 0.281207 0.815869 0.565380 0.055 Uiso 1 1 calc R . . . .
C015 C 0.46981(18) 0.87348(18) -0.1604(4) 0.0414(10) Uani 1 1 d . . . . .
H01I H 0.481914 0.867849 -0.243407 0.050 Uiso 1 1 calc R . . . .
H01J H 0.501786 0.892305 -0.105150 0.050 Uiso 1 1 calc R . . . .
C016 C 0.2042(2) 0.8095(2) 0.1701(4) 0.0497(13) Uani 1 1 d . . . . .
H01K H 0.203853 0.828855 0.247075 0.060 Uiso 1 1 calc R . . . .
H01L H 0.166428 0.783993 0.145532 0.060 Uiso 1 1 calc R . . . .
C018 C 0.4772(2) 0.93810(18) 0.1509(5) 0.0553(14) Uani 1 1 d . . . . .
H01M H 0.452434 0.951543 0.173103 0.066 Uiso 1 1 calc R . . . .
H01N H 0.496952 0.956712 0.073399 0.066 Uiso 1 1 calc R . . . .
C019 C 0.1299(2) 0.9313(2) 0.8053(4) 0.0470(12) Uani 1 1 d . . . . .
H01 H 0.101935 0.922881 0.870035 0.056 Uiso 1 1 calc R . . . .
HA H 0.164952 0.960083 0.838393 0.056 Uiso 1 1 calc R . . . .
C01B C 0.2019(2) 0.7754(2) 0.4990(4) 0.0447(11) Uani 1 1 d . . . . .
H01O H 0.191632 0.757362 0.581989 0.054 Uiso 1 1 calc R . . . .
H01P H 0.190394 0.802789 0.496245 0.054 Uiso 1 1 calc R . . . .
C01C C 0.4050(2) 0.8654(2) 0.4650(4) 0.0466(12) Uani 1 1 d . . . . .
H01Q H 0.414515 0.845891 0.527710 0.056 Uiso 1 1 calc R . . . .
H01R H 0.376265 0.870950 0.500978 0.056 Uiso 1 1 calc R . . . .
C01D C 0.1325(2) 0.8600(2) 0.4907(4) 0.0518(13) Uani 1 1 d . . . . .
H0AA H 0.170209 0.885704 0.515124 0.062 Uiso 1 1 calc R . . . .
HB H 0.132820 0.840554 0.414000 0.062 Uiso 1 1 calc R . . . .
C01F C 0.5164(2) 0.94918(19) 0.2564(5) 0.0551(14) Uani 1 1 d . . . . .
H01S H 0.548570 0.948532 0.224145 0.066 Uiso 1 1 calc R . . . .
H01T H 0.528452 0.985407 0.292118 0.066 Uiso 1 1 calc R . . . .
C01G C 0.1029(3) 0.8199(2) 0.5979(4) 0.0555(14) Uani 1 1 d . . . . .
H1AA H 0.070065 0.788045 0.564835 0.067 Uiso 1 1 calc R . . . .
HC H 0.126576 0.807533 0.634641 0.067 Uiso 1 1 calc R . . . .
C01H C 0.1333(2) 0.8826(2) 0.7765(5) 0.0539(13) Uani 1 1 d . . . . .
H2AA H 0.167901 0.893053 0.733598 0.065 Uiso 1 1 calc R . . . .
HD H 0.132115 0.863718 0.855500 0.065 Uiso 1 1 calc R . . . .
C01I C 0.2336(2) 0.8494(2) 0.0644(4) 0.0493(13) Uani 1 1 d . . . . .
H01U H 0.209548 0.861407 0.027375 0.059 Uiso 1 1 calc R . . . .
H01V H 0.265847 0.881559 0.098491 0.059 Uiso 1 1 calc R . . . .
C01K C 0.2032(3) 0.7878(2) -0.1181(5) 0.0599(15) Uani 1 1 d . . . . .
H01W H 0.168457 0.777686 -0.076651 0.072 Uiso 1 1 calc R . . . .
H01X H 0.205221 0.806600 -0.197876 0.072 Uiso 1 1 calc R . . . .
C01L C 0.4536(2) 0.9186(2) 0.4351(5) 0.0568(14) Uani 1 1 d . . . . .
H01Y H 0.442824 0.941827 0.388770 0.068 Uiso 1 1 calc R . . . .
HE H 0.472206 0.937419 0.513383 0.068 Uiso 1 1 calc R . . . .
O1 O 0.16047(13) 0.93262(12) 0.2575(3) 0.0401(7) Uiso 1 1 d . . . . .
H1 H 0.198665 0.951247 0.265303 0.048 Uiso 1 1 calc R . . . .
C5 C -0.1059(2) 0.7601(2) 0.8372(4) 0.0465(11) Uiso 1 1 d . . . . .
H5A H -0.087902 0.767824 0.920246 0.056 Uiso 1 1 calc R . . . .
H5B H -0.132998 0.721172 0.834048 0.056 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 Al02 2.9270(18) . ?
Al01 Al05 2.9307(16) . ?
Al01 O00A 1.888(3) . ?
Al01 O00C 1.837(3) . ?
Al01 O00D 1.856(3) . ?
Al01 O00G 1.997(3) . ?
Al01 O00N 1.854(3) . ?
Al01 N00P 2.044(4) . ?
Al02 Al04 2.9279(17) . ?
Al02 O007 1.872(3) . ?
Al02 O00A 1.873(3) . ?
Al02 O00C 1.927(3) . ?
Al02 O00H 1.880(3) . ?
Al02 O00I 1.853(3) . ?
Al02 N00U 2.081(4) . ?
Al03 Al06 2.9307(16) . ?
Al03 Al06 2.9230(19) 5_456 ?
Al03 O008 1.870(3) . ?
Al03 O009 1.887(3) . ?
Al03 O00E 1.915(3) 5_456 ?
Al03 O00K 1.895(3) . ?
Al03 O00L 1.853(3) . ?
Al03 N00T 2.063(4) . ?
Al04 Al05 2.9274(18) 2_665 ?
Al04 O007 2.004(3) . ?
Al04 O00B 1.889(3) . ?
Al04 O00H 1.850(3) . ?
Al04 O00J 1.852(3) . ?
Al04 O00M 1.857(3) . ?
Al04 N00Q 2.047(4) . ?
Al05 O00B 1.878(3) 3_565 ?
Al05 O00D 1.882(3) . ?
Al05 O00F 1.857(3) . ?
Al05 O00G 1.878(3) . ?
Al05 O00J 1.922(3) 3_565 ?
Al05 N00S 2.067(4) . ?
Al06 O008 1.901(3) 6_666 ?
Al06 O009 1.988(3) . ?
Al06 O00E 1.831(3) . ?
Al06 O00K 1.848(3) . ?
Al06 N00R 2.060(4) 6_666 ?
Al06 O1 1.859(3) . ?
O008 C00X 1.400(4) . ?
O00A C00V 1.410(5) . ?
O00B C00W 1.415(4) . ?
O00D C018 1.392(5) . ?
O00F C01C 1.404(5) . ?
O00H C016 1.416(5) . ?
O00I C012 1.410(5) . ?
O00K C01D 1.419(5) . ?
O00L C019 1.409(5) . ?
O00M C01B 1.386(5) . ?
O00N C011 1.411(6) . ?
N00P C010 1.524(5) . ?
N00P C015 1.481(5) . ?
N00Q C00Y 1.484(5) . ?
N00Q C014 1.478(5) . ?
N00R C00Z 1.487(5) . ?
N00R C013 1.475(5) . ?
N00S C01F 1.491(6) . ?
N00S C01L 1.490(7) . ?
N00T C01G 1.467(6) . ?
N00T C01H 1.474(7) . ?
N00U C01I 1.463(6) . ?
N00U C01K 1.517(6) . ?
C00V C010 1.498(6) . ?
C00W C00Y 1.527(5) . ?
C00X C00Z 1.536(6) . ?
C011 C015 1.501(7) . ?
C012 C01K 1.459(7) . ?
C013 C5 1.526(7) . ?
C014 C01B 1.530(7) . ?
C016 C01I 1.521(7) . ?
C018 C01F 1.504(7) . ?
C019 C01H 1.476(7) . ?
C01C C01L 1.495(7) . ?
C01D C01G 1.536(7) . ?
O1 C5 1.402(5) 6_666 ?

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
Al02 Al01 Al05 108.52(5) . . ?
O00A Al01 Al02 38.72(9) . . ?
O00A Al01 Al05 128.70(10) . . ?
O00A Al01 O00G 91.11(12) . . ?
O00A Al01 N00P 84.36(13) . . ?
O00C Al01 Al02 40.07(9) . . ?
O00C Al01 Al05 89.73(10) . . ?
O00C Al01 O00A 77.92(13) . . ?
O00C Al01 O00D 98.83(14) . . ?
O00C Al01 O00G 92.73(12) . . ?
O00C Al01 O00N 97.69(14) . . ?
O00C Al01 N00P 162.23(15) . . ?
O00D Al01 Al02 134.90(11) . . ?
O00D Al01 Al05 38.69(9) . . ?
O00D Al01 O00A 167.37(14) . . ?
O00D Al01 O00G 76.77(12) . . ?
O00D Al01 N00P 98.76(15) . . ?
O00G Al01 Al02 86.11(9) . . ?
O00G Al01 Al05 39.37(8) . . ?
O00G Al01 N00P 88.86(13) . . ?
O00N Al01 Al02 106.96(11) . . ?
O00N Al01 Al05 132.37(11) . . ?
O00N Al01 O00A 98.77(13) . . ?
O00N Al01 O00D 93.76(14) . . ?
O00N Al01 O00G 166.92(15) . . ?
O00N Al01 N00P 83.63(14) . . ?
N00P Al01 Al02 122.57(11) . . ?
N00P Al01 Al05 102.52(11) . . ?
Al01 Al02 Al04 125.34(5) . . ?
O007 Al02 Al01 95.63(10) . . ?
O007 Al02 Al04 42.65(9) . . ?
O007 Al02 O00A 100.94(13) . . ?
O007 Al02 O00C 97.58(12) . . ?
O007 Al02 O00H 79.14(12) . . ?
O007 Al02 N00U 160.85(15) . . ?
O00A Al02 Al01 39.08(9) . . ?
O00A Al02 Al04 143.55(10) . . ?
O00A Al02 O00C 76.09(12) . . ?
O00A Al02 O00H 165.84(14) . . ?
O00A Al02 N00U 98.17(14) . . ?
O00C Al02 Al01 37.85(9) . . ?
O00C Al02 Al04 102.75(9) . . ?
O00C Al02 N00U 88.17(14) . . ?
O00H Al02 Al01 126.78(11) . . ?
O00H Al02 Al04 37.92(9) . . ?
O00H Al02 O00C 89.83(13) . . ?
O00H Al02 N00U 82.64(14) . . ?
O00I Al02 Al01 132.72(11) . . ?
O00I Al02 Al04 90.78(10) . . ?
O00I Al02 O007 93.01(13) . . ?
O00I Al02 O00A 93.64(13) . . ?
O00I Al02 O00C 166.44(14) . . ?
O00I Al02 O00H 100.51(14) . . ?
O00I Al02 N00U 84.51(14) . . ?
N00U Al02 Al01 100.00(12) . . ?
N00U Al02 Al04 118.27(12) . . ?
Al06 Al03 Al06 125.00(5) 5_456 . ?
O008 Al03 Al06 39.56(9) . 5_456 ?
O008 Al03 Al06 143.21(10) . . ?
O008 Al03 O009 101.09(12) . . ?
O008 Al03 O00E 76.45(13) . 5_456 ?
O008 Al03 O00K 165.74(15) . . ?
O008 Al03 N00T 98.87(14) . . ?
O009 Al03 Al06 95.88(10) . 5_456 ?
O009 Al03 Al06 42.16(9) . . ?
O009 Al03 O00E 97.59(13) . 5_456 ?
O009 Al03 O00K 78.61(12) . . ?
O009 Al03 N00T 159.90(15) . . ?
O00E Al03 Al06 102.50(9) 5_456 . ?
O00E Al03 Al06 37.68(9) 5_456 5_456 ?
O00E Al03 N00T 89.32(15) 5_456 . ?
O00K Al03 Al06 126.18(12) . 5_456 ?
O00K Al03 Al06 37.91(9) . . ?
O00K Al03 O00E 89.41(14) . 5_456 ?
O00K Al03 N00T 82.62(14) . . ?
O00L Al03 Al06 133.34(10) . 5_456 ?
O00L Al03 Al06 90.43(10) . . ?
O00L Al03 O008 93.79(13) . . ?
O00L Al03 O009 92.61(13) . . ?
O00L Al03 O00E 167.04(13) . 5_456 ?
O00L Al03 O00K 100.48(15) . . ?
O00L Al03 N00T 83.73(15) . . ?
N00T Al03 Al06 101.00(13) . 5_456 ?
N00T Al03 Al06 117.92(12) . . ?
Al05 Al04 Al02 108.42(5) 2_665 . ?
O007 Al04 Al02 39.27(8) . . ?
O007 Al04 Al05 86.18(9) . 2_665 ?
O007 Al04 N00Q 89.05(13) . . ?
O00B Al04 Al02 128.68(10) . . ?
O00B Al04 Al05 38.87(9) . 2_665 ?
O00B Al04 O007 91.20(12) . . ?
O00B Al04 N00Q 83.83(13) . . ?
O00H Al04 Al02 38.65(9) . . ?
O00H Al04 Al05 135.02(10) . 2_665 ?
O00H Al04 O007 76.55(12) . . ?
O00H Al04 O00B 167.32(13) . . ?
O00H Al04 O00J 98.95(14) . . ?
O00H Al04 O00M 93.69(14) . . ?
O00H Al04 N00Q 98.98(14) . . ?
O00J Al04 Al02 89.41(10) . . ?
O00J Al04 Al05 40.01(10) . 2_665 ?
O00J Al04 O007 92.47(12) . . ?
O00J Al04 O00B 78.06(13) . . ?
O00J Al04 O00M 98.26(14) . . ?
O00J Al04 N00Q 161.86(15) . . ?
O00M Al04 Al02 132.26(11) . . ?
O00M Al04 Al05 107.26(12) . 2_665 ?
O00M Al04 O007 166.54(15) . . ?
O00M Al04 O00B 98.92(13) . . ?
O00M Al04 N00Q 83.28(14) . . ?
N00Q Al04 Al02 102.99(11) . . ?
N00Q Al04 Al05 122.22(11) . 2_665 ?
Al04 Al05 Al01 125.39(5) 3_565 . ?
O00B Al05 Al01 143.50(10) 3_565 . ?
O00B Al05 Al04 39.13(9) 3_565 3_565 ?
O00B Al05 O00D 166.22(15) 3_565 . ?
O00B Al05 O00G 101.13(13) 3_565 . ?
O00B Al05 O00J 76.60(12) 3_565 3_565 ?
O00B Al05 N00S 98.41(14) 3_565 . ?
O00D Al05 Al01 38.07(9) . . ?
O00D Al05 Al04 127.12(11) . 3_565 ?
O00D Al05 O00J 89.68(13) . 3_565 ?
O00D Al05 N00S 82.45(14) . . ?
O00F Al05 Al01 90.16(10) . . ?
O00F Al05 Al04 133.19(10) . 3_565 ?
O00F Al05 O00B 94.07(13) . 3_565 ?
O00F Al05 O00D 99.69(14) . . ?
O00F Al05 O00G 92.51(13) . . ?
O00F Al05 O00J 167.43(13) . 3_565 ?
O00F Al05 N00S 83.76(15) . . ?
O00G Al05 Al01 42.41(8) . . ?
O00G Al05 Al04 95.89(10) . 3_565 ?
O00G Al05 O00D 79.13(12) . . ?
O00G Al05 O00J 97.51(13) . 3_565 ?
O00G Al05 N00S 160.32(15) . . ?
O00J Al05 Al01 102.36(9) 3_565 . ?
O00J Al05 Al04 38.26(9) 3_565 3_565 ?
O00J Al05 N00S 89.23(15) 3_565 . ?
N00S Al05 Al01 118.09(11) . . ?
N00S Al05 Al04 100.75(12) . 3_565 ?
Al03 Al06 Al03 108.92(5) 6_666 . ?
O008 Al06 Al03 38.80(8) 6_666 6_666 ?
O008 Al06 Al03 128.87(9) 6_666 . ?
O008 Al06 O009 90.97(12) 6_666 . ?
O008 Al06 N00R 83.81(13) 6_666 6_666 ?
O009 Al06 Al03 86.17(9) . 6_666 ?
O009 Al06 Al03 39.57(8) . . ?
O009 Al06 N00R 89.18(13) . 6_666 ?
O00E Al06 Al03 39.76(10) . 6_666 ?
O00E Al06 Al03 90.11(10) . . ?
O00E Al06 O008 77.75(13) . 6_666 ?
O00E Al06 O009 92.63(12) . . ?
O00E Al06 O00K 100.11(14) . . ?
O00E Al06 N00R 161.49(15) . 6_666 ?
O00E Al06 O1 98.08(14) . . ?
O00K Al06 Al03 136.03(11) . 6_666 ?
O00K Al06 Al03 39.03(9) . . ?
O00K Al06 O008 167.90(13) . 6_666 ?
O00K Al06 O009 77.18(12) . . ?
O00K Al06 N00R 98.25(15) . 6_666 ?
O00K Al06 O1 93.18(14) . . ?
N00R Al06 Al03 122.17(11) 6_666 6_666 ?
N00R Al06 Al03 102.82(11) 6_666 . ?
O1 Al06 Al03 132.10(11) . . ?
O1 Al06 Al03 107.08(11) . 6_666 ?
O1 Al06 O008 98.91(13) . 6_666 ?
O1 Al06 O009 166.73(15) . . ?
O1 Al06 N00R 83.14(14) . 6_666 ?
Al02 O007 Al04 98.07(13) . . ?
Al03 O008 Al06 101.64(12) . 5_456 ?
C00X O008 Al03 135.4(2) . . ?
C00X O008 Al06 114.8(2) . 5_456 ?
Al03 O009 Al06 98.26(13) . . ?
Al02 O00A Al01 102.20(13) . . ?
C00V O00A Al01 114.9(2) . . ?
C00V O00A Al02 135.3(2) . . ?
Al05 O00B Al04 102.00(13) 2_665 . ?
C00W O00B Al04 115.0(2) . . ?
C00W O00B Al05 134.9(2) . 2_665 ?
Al01 O00C Al02 102.09(13) . . ?
Al01 O00D Al05 103.24(15) . . ?
C018 O00D Al01 132.6(3) . . ?
C018 O00D Al05 119.6(3) . . ?
Al06 O00E Al03 102.56(14) . 6_666 ?
C01C O00F Al05 112.5(3) . . ?
Al05 O00G Al01 98.22(13) . . ?
Al04 O00H Al02 103.43(14) . . ?
C016 O00H Al02 119.1(3) . . ?
C016 O00H Al04 131.6(3) . . ?
C012 O00I Al02 111.6(3) . . ?
Al04 O00J Al05 101.72(14) . 2_665 ?
Al06 O00K Al03 103.06(14) . . ?
C01D O00K Al03 118.8(2) . . ?
C01D O00K Al06 132.2(3) . . ?
C019 O00L Al03 113.3(3) . . ?
C01B O00M Al04 117.7(3) . . ?
C011 O00N Al01 116.5(3) . . ?
C010 N00P Al01 105.8(2) . . ?
C015 N00P Al01 104.7(3) . . ?
C015 N00P C010 112.8(3) . . ?
C00Y N00Q Al04 106.9(2) . . ?
C014 N00Q Al04 104.4(3) . . ?
C014 N00Q C00Y 113.3(3) . . ?
C00Z N00R Al06 106.7(3) . 5_456 ?
C013 N00R Al06 105.2(3) . 5_456 ?
C013 N00R C00Z 112.9(3) . . ?
C01F N00S Al05 105.8(3) . . ?
C01L N00S Al05 107.7(3) . . ?
C01L N00S C01F 111.0(4) . . ?
C01G N00T Al03 106.6(3) . . ?
C01G N00T C01H 113.1(4) . . ?
C01H N00T Al03 107.5(3) . . ?
C01I N00U Al02 106.2(3) . . ?
C01I N00U C01K 111.9(4) . . ?
C01K N00U Al02 106.8(3) . . ?
O00A C00V C010 106.6(3) . . ?
O00B C00W C00Y 105.5(3) . . ?
O008 C00X C00Z 106.2(3) . . ?
N00Q C00Y C00W 108.3(3) . . ?
N00R C00Z C00X 108.3(3) . . ?
C00V C010 N00P 108.2(3) . . ?
O00N C011 C015 111.8(3) . . ?
O00I C012 C01K 111.6(4) . . ?
N00R C013 C5 107.8(4) . . ?
N00Q C014 C01B 108.0(4) . . ?
N00P C015 C011 108.7(4) . . ?
O00H C016 C01I 106.7(4) . . ?
O00D C018 C01F 108.0(4) . . ?
O00L C019 C01H 108.6(4) . . ?
O00M C01B C014 110.9(3) . . ?
O00F C01C C01L 108.8(4) . . ?
O00K C01D C01G 106.3(4) . . ?
N00S C01F C018 109.5(4) . . ?
N00T C01G C01D 109.4(4) . . ?
N00T C01H C019 109.4(4) . . ?
N00U C01I C016 110.4(4) . . ?
C012 C01K N00U 107.4(4) . . ?
N00S C01L C01C 106.9(4) . . ?
C5 O1 Al06 117.2(3) 6_666 . ?
O1 C5 C013 111.7(4) 5_456 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 15.7 0.0 ?
2 -0.001 0.333 -0.375 389.0 127.8 ?
3 0.001 0.667 -0.778 389.0 127.8 ?
4 0.333 0.334 -0.378 389.0 127.8 ?
5 0.334 0.001 -0.203 389.0 127.8 ?
6 0.333 0.667 0.661 14.9 0.0 ?
7 0.666 0.999 -0.154 389.0 127.8 ?
8 0.667 0.666 -0.595 389.0 127.8 ?
9 0.667 0.333 0.339 14.9 0.0 ?

_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 2.016
_oxdiff_exptl_absorpt_empirical_full_min 0.510
####################################################################### 
# 
# 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_AlOC-64
_database_code_depnum_ccdc_archive 'CCDC 2117928'
loop_
_audit_author_name
_audit_author_address
'Yi Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AlOC-64
_chemical_formula_moiety         'C24 H60 Al6 N6 O18, 4(C4 H10 O2)'
_chemical_formula_sum            'C40 H100 Al6 N6 O26'
_chemical_formula_weight         1243.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O Al'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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 0.1770 0.1870 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3873(4)
_cell_length_b                   12.7993(4)
_cell_length_c                   12.8165(4)
_cell_angle_alpha                66.719(3)
_cell_angle_beta                 72.747(3)
_cell_angle_gamma                70.308(3)
_cell_volume                     1725.77(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16714
_cell_measurement_temperature    100.02(11)
_cell_measurement_theta_max      60.4870
_cell_measurement_theta_min      3.3690
_shelx_estimated_absorpt_T_max   0.444
_shelx_estimated_absorpt_T_min   0.444
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             668
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          1
_exptl_crystal_size_min          1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23055
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.730
_diffrn_reflns_theta_min         3.355
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     65.00  93.00   0.50    0.08    --   73.53 -77.00  90.00   56
  2  ω     12.00  90.00   0.50    0.08    --   73.53 -57.00  90.00  156
  3  ω     12.00  43.00   0.50    0.08    --   73.53 -77.00  90.00   62
  4  ω     10.00  35.00   0.50    0.08    --   73.53 -31.00  73.00   50
  5  ω      2.00  66.00   0.50    0.08    --   73.53 -38.00-120.00  128
  6  ω     67.00 148.00   0.50    0.08    --   73.53  31.00-127.00  162
  7  ω     26.00 106.00   0.50    0.08    --   73.53 -99.00  60.00  160
  8  ω    -14.00  22.00   0.50    0.05    --   -0.62  38.00-120.00   72
  9  ω     24.00  73.00   0.50    0.05    --   -0.62  38.00-120.00   98
 10  ω      5.00  30.00   0.50    0.05    --   -0.62  31.00-127.00   50
 11  ω   -108.00 -21.00   0.50    0.08    --  -74.78 125.00 -30.00  174
 12  ω   -108.00 -40.00   0.50    0.08    --  -74.78 125.00 -90.00  136
 13  ω    -94.00 -34.00   0.50    0.08    --  -74.78  77.00 -90.00  120
 14  ω    -31.00  -5.00   0.50    0.08    --  -74.78  77.00 -90.00   52
 15  ω    -80.00 -30.00   0.50    0.08    --  -74.78  57.00 -90.00  100
 16  ω    -68.00 -11.00   0.50    0.08    --  -74.78  31.00-127.00  114
 17  ω    -82.00 -54.00   0.50    0.08    --  -74.78  57.00   0.00   56
 18  ω   -103.00 -63.00   0.50    0.08    --  -74.78 125.00 120.00   80
 19  ω    -27.00  -2.00   0.50    0.08    --  -74.78  57.00   0.00   50
 20  ω   -143.00 -60.00   0.50    0.08    --  -74.78 -31.00  73.00  166
 21  ω    -31.00  16.00   0.50    0.05    --   -0.62 -57.00 -90.00   94
 22  ω    -70.00   4.00   0.50    0.05    --   -0.62 -31.00  73.00  148
 23  ω   -131.00 -93.00   0.50    0.08    --  -74.78 -38.00  30.00   76
 24  ω   -145.00 -85.00   0.50    0.08    --  -74.78-125.00-150.00  120
 25  ω   -128.00 -88.00   0.50    0.08    --  -74.78 -99.00-180.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0409272000
_diffrn_orient_matrix_UB_12      0.0564071000
_diffrn_orient_matrix_UB_13      0.0423861000
_diffrn_orient_matrix_UB_21      -0.0921502000
_diffrn_orient_matrix_UB_22      0.0922509000
_diffrn_orient_matrix_UB_23      -0.0213100000
_diffrn_orient_matrix_UB_31      -0.0592149000
_diffrn_orient_matrix_UB_32      -0.0463784000
_diffrn_orient_matrix_UB_33      0.1056791000
_diffrn_oxdiff_digest_frames     
;
01b26ac95bdad3444dfc76d10a22cfe263000410648
;
_diffrn_oxdiff_digest_hkl        
;
01da5064967f04a0b713c226ff373dafacfe54
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6761
_reflns_number_total             7779
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         7779
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²+4.0757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.1880
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H12 of O12, H27 of O27, H10 of O10, H11 of O11, H19 of
  O19, H26 of O26
 At 1.5 times of:
  H28 of O28, H39 of O39, H33 of O33, H34 of O34
2. Restrained distances
 H12_$1-O12_$1
 0.85 with sigma of 0.01
 H11-O11
 0.85 with sigma of 0.01
3.a Riding coordinates:
 O11(H11), O19(H19), O34(H34), O33(H33)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C14(H14A,H14B), C8(H8A,H8B), C5(H5A,H5B), C6(H6A,H6B), C18(H18A,
 H18B), C17(H17A,H17B), C15(H15A,H15B), C24(H24A,H24B), C35(H35A,H35B),
 C25(H25A,H25B), C22(H22A,H22B), C29(H29A,H29B), C36(H36A,H36B), C37(H37A,H37B),
  C30(H30A,H30B), C38(H38A,H38B), C32(H32A,H32B), C21(H21A,H21B), C31(H31A,H31B)
3.c Aromatic/amide H refined with riding coordinates:
 O12(H12), O10(H10), O27(H27), O26(H26)
3.d Tetrahedral OH refined with riding coordinates:
 O28(H28)
3.e Idealised tetrahedral OH refined as rotating group:
 O39(H39)
;
_atom_sites_solution_hydrogens   mixed
_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 0.12710(6) 0.67601(6) 0.91291(6) 0.01333(16) Uani 1 1 d . . . . .
Al2 Al 0.03763(7) 0.33447(6) 0.86432(6) 0.01384(17) Uani 1 1 d . . . . .
Al3 Al 0.18642(7) 0.49614(6) 0.80286(6) 0.01364(17) Uani 1 1 d . . . . .
O4 O 0.25286(15) 0.55508(15) 0.87377(15) 0.0150(3) Uani 1 1 d . . . . .
O11 O 0.05549(15) 0.60779(15) 0.85779(15) 0.0146(3) Uani 1 1 d D . . . .
H11 H -0.014017 0.622539 0.855849 0.018 Uiso 1 1 d DR . . . .
O12 O 0.14741(16) 0.36719(15) 0.92024(15) 0.0155(4) Uani 1 1 d D . . . .
H12 H 0.174566 0.326371 0.991289 0.019 Uiso 1 1 calc DR . . . .
O10 O 0.13462(16) 0.79418(15) 0.76976(15) 0.0160(4) Uani 1 1 d . . . . .
H10 H 0.102773 0.798061 0.709022 0.019 Uiso 1 1 calc R . . . .
O13 O -0.00498(16) 0.22694(15) 1.01269(15) 0.0156(4) Uani 1 1 d . . . . .
O20 O 0.09297(16) 0.45430(16) 0.74032(15) 0.0161(4) Uani 1 1 d . . . . .
O27 O -0.10036(16) 0.42014(16) 0.92958(15) 0.0161(4) Uani 1 1 d . . . . .
H27 H -0.146940 0.494839 0.892794 0.019 Uiso 1 1 calc R . . . .
O19 O -0.03062(17) 0.29984(17) 0.77593(16) 0.0192(4) Uani 1 1 d . . . . .
H19 H -0.082595 0.347203 0.758693 0.023 Uiso 1 1 d R . . . .
O26 O 0.33073(17) 0.42056(16) 0.73816(16) 0.0198(4) Uani 1 1 d . . . . .
H26 H 0.370631 0.344870 0.781059 0.024 Uiso 1 1 calc R . . . .
O28 O 0.40715(18) 0.20277(18) 0.79365(18) 0.0238(4) Uani 1 1 d . . . . .
H28 H 0.419845 0.151135 0.763567 0.036 Uiso 1 1 calc R . . . .
O34 O -0.19092(18) 0.6876(2) 0.85755(18) 0.0280(5) Uani 1 1 d . . . . .
H34 H -0.171820 0.751206 0.843474 0.042 Uiso 1 1 d R . . . .
O33 O 0.7934(2) 0.2065(2) 0.86919(18) 0.0294(5) Uani 1 1 d . . . . .
H33 H 0.845267 0.217283 0.876478 0.044 Uiso 1 1 d R . . . .
N23 N 0.1972(2) 0.6263(2) 0.64280(19) 0.0182(4) Uani 1 1 d . . . . .
N16 N 0.1666(2) 0.18911(19) 0.84014(19) 0.0168(4) Uani 1 1 d . . . . .
N7 N 0.2649(2) 0.7251(2) 0.92670(19) 0.0174(4) Uani 1 1 d . . . . .
O39 O -0.4442(3) 0.6646(3) 0.6104(2) 0.0480(7) Uani 1 1 d . . . . .
H39 H -0.449345 0.721887 0.548765 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.1913(2) 0.8770(2) 0.7592(2) 0.0200(5) Uani 1 1 d . . . . .
H9A H 0.138308 0.932965 0.799134 0.024 Uiso 1 1 calc R . . . .
H9B H 0.213538 0.921819 0.676525 0.024 Uiso 1 1 calc R . . . .
C14 C 0.0813(2) 0.1208(2) 1.0444(2) 0.0188(5) Uani 1 1 d . . . . .
H14A H 0.045845 0.059293 1.106982 0.023 Uiso 1 1 calc R . . . .
H14B H 0.141636 0.132400 1.072052 0.023 Uiso 1 1 calc R . . . .
C8 C 0.2994(2) 0.8128(2) 0.8128(2) 0.0205(5) Uani 1 1 d . . . . .
H8A H 0.360902 0.772510 0.761776 0.025 Uiso 1 1 calc R . . . .
H8B H 0.330148 0.868962 0.823866 0.025 Uiso 1 1 calc R . . . .
C5 C 0.3674(2) 0.5447(2) 0.8802(2) 0.0190(5) Uani 1 1 d . . . . .
H5A H 0.412965 0.574917 0.801872 0.023 Uiso 1 1 calc R . . . .
H5B H 0.406656 0.461330 0.915831 0.023 Uiso 1 1 calc R . . . .
C6 C 0.3592(2) 0.6168(2) 0.9543(2) 0.0203(5) Uani 1 1 d . . . . .
H6A H 0.342346 0.570571 1.037383 0.024 Uiso 1 1 calc R . . . .
H6B H 0.434356 0.636947 0.938155 0.024 Uiso 1 1 calc R . . . .
C18 C 0.0403(3) 0.2269(3) 0.7103(2) 0.0242(6) Uani 1 1 d . . . . .
H18A H 0.035230 0.268697 0.627735 0.029 Uiso 1 1 calc R . . . .
H18B H 0.011947 0.155301 0.736050 0.029 Uiso 1 1 calc R . . . .
C17 C 0.1669(3) 0.1922(3) 0.7242(2) 0.0221(6) Uani 1 1 d . . . . .
H17A H 0.206795 0.113958 0.715546 0.026 Uiso 1 1 calc R . . . .
H17B H 0.208826 0.250036 0.664400 0.026 Uiso 1 1 calc R . . . .
C15 C 0.1351(3) 0.0849(2) 0.9365(2) 0.0220(6) Uani 1 1 d . . . . .
H15A H 0.205525 0.018958 0.949426 0.026 Uiso 1 1 calc R . . . .
H15B H 0.078433 0.059171 0.917418 0.026 Uiso 1 1 calc R . . . .
C24 C 0.3230(3) 0.6095(3) 0.5908(3) 0.0299(7) Uani 1 1 d . . . . .
H24A H 0.359760 0.647776 0.619877 0.036 Uiso 1 1 calc R . . . .
H24B H 0.333351 0.645411 0.505607 0.036 Uiso 1 1 calc R . . . .
C35 C -0.3065(3) 0.7454(3) 0.8351(3) 0.0316(7) Uani 1 1 d . . . . .
H35A H -0.324282 0.828957 0.828705 0.038 Uiso 1 1 calc R . . . .
H35B H -0.363095 0.708672 0.900694 0.038 Uiso 1 1 calc R . . . .
C25 C 0.3802(3) 0.4776(3) 0.6240(3) 0.0335(7) Uani 1 1 d . . . . .
H25A H 0.368378 0.445452 0.570621 0.040 Uiso 1 1 calc R . . . .
H25B H 0.465230 0.463648 0.617179 0.040 Uiso 1 1 calc R . . . .
C22 C 0.1257(4) 0.6171(3) 0.5754(3) 0.0377(8) Uani 1 1 d . . . . .
H22A H 0.073576 0.695329 0.544373 0.045 Uiso 1 1 calc R . . . .
H22B H 0.177591 0.593395 0.508860 0.045 Uiso 1 1 calc R . . . .
C29 C 0.4531(3) 0.1523(4) 0.8952(3) 0.0432(9) Uani 1 1 d . . . . .
H29A H 0.478061 0.065987 0.913173 0.052 Uiso 1 1 calc R . . . .
H29B H 0.390280 0.169203 0.959573 0.052 Uiso 1 1 calc R . . . .
C36 C -0.3197(3) 0.7382(3) 0.7247(3) 0.0369(8) Uani 1 1 d . . . . .
H36A H -0.398493 0.785214 0.709049 0.044 Uiso 1 1 calc R . . . .
H36B H -0.262095 0.774527 0.660053 0.044 Uiso 1 1 calc R . . . .
C37 C -0.3034(4) 0.6152(3) 0.7260(3) 0.0417(8) Uani 1 1 d . . . . .
H37A H -0.222646 0.569548 0.735544 0.050 Uiso 1 1 calc R . . . .
H37B H -0.357214 0.576543 0.793618 0.050 Uiso 1 1 calc R . . . .
C30 C 0.5519(4) 0.1929(4) 0.8905(3) 0.0460(9) Uani 1 1 d . . . . .
H30A H 0.577681 0.152313 0.965919 0.055 Uiso 1 1 calc R . . . .
H30B H 0.525226 0.278008 0.879442 0.055 Uiso 1 1 calc R . . . .
C38 C -0.3255(4) 0.6120(4) 0.6182(4) 0.0488(10) Uani 1 1 d . . . . .
H38A H -0.275710 0.654675 0.549377 0.059 Uiso 1 1 calc R . . . .
H38B H -0.305314 0.529549 0.620245 0.059 Uiso 1 1 calc R . . . .
C32 C 0.7413(4) 0.2415(5) 0.7732(3) 0.0604(14) Uani 1 1 d . . . . .
H32A H 0.802569 0.229741 0.705877 0.073 Uiso 1 1 calc R . . . .
H32B H 0.701573 0.326279 0.753464 0.073 Uiso 1 1 calc R . . . .
C21 C 0.0560(5) 0.5339(5) 0.6418(4) 0.0703(18) Uani 1 1 d . . . . .
H21A H -0.025419 0.577651 0.662812 0.084 Uiso 1 1 calc R . . . .
H21B H 0.055560 0.490983 0.592528 0.084 Uiso 1 1 calc R . . . .
C31 C 0.6541(4) 0.1728(6) 0.7970(5) 0.0686(16) Uani 1 1 d . . . . .
H31A H 0.625510 0.194355 0.725030 0.082 Uiso 1 1 calc R . . . .
H31B H 0.694037 0.088039 0.819009 0.082 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 Al2 2.9596(10) 2_567 ?
Al1 O4 1.8972(19) . ?
Al1 O11 1.8520(19) . ?
Al1 O10 1.8607(19) . ?
Al1 O13 1.8854(19) 2_567 ?
Al1 O27 1.9010(19) 2_567 ?
Al1 N7 2.081(2) . ?
Al2 O12 1.9332(19) . ?
Al2 O13 1.9010(19) . ?
Al2 O20 1.8664(19) . ?
Al2 O27 1.854(2) . ?
Al2 O19 1.847(2) . ?
Al2 N16 2.066(2) . ?
Al3 O4 1.8645(19) . ?
Al3 O11 1.9298(19) . ?
Al3 O12 1.8342(19) . ?
Al3 O20 1.8913(19) . ?
Al3 O26 1.846(2) . ?
Al3 N23 2.071(2) . ?
O4 C5 1.405(3) . ?
O10 C9 1.402(3) . ?
O13 C14 1.413(3) . ?
O20 C21 1.361(4) . ?
O19 C18 1.407(3) . ?
O26 C25 1.406(3) . ?
O28 C29 1.401(4) . ?
O34 C35 1.428(4) . ?
O33 C32 1.404(4) . ?
N23 C24 1.480(4) . ?
N23 C22 1.466(4) . ?
N16 C17 1.470(3) . ?
N16 C15 1.490(3) . ?
N7 C8 1.493(3) . ?
N7 C6 1.476(3) . ?
O39 C38 1.412(5) . ?
C9 C8 1.516(4) . ?
C14 C15 1.523(4) . ?
C5 C6 1.529(4) . ?
C18 C17 1.524(4) . ?
C24 C25 1.530(4) . ?
C35 C36 1.513(5) . ?
C22 C21 1.439(5) . ?
C29 C30 1.459(6) . ?
C36 C37 1.513(5) . ?
C37 C38 1.504(5) . ?
C30 C31 1.493(6) . ?
C32 C31 1.505(7) . ?

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
O4 Al1 Al2 128.65(6) . 2_567 ?
O4 Al1 O27 91.69(8) . 2_567 ?
O4 Al1 N7 80.79(9) . . ?
O11 Al1 Al2 97.56(6) . 2_567 ?
O11 Al1 O4 77.85(8) . . ?
O11 Al1 O10 88.55(8) . . ?
O11 Al1 O13 105.83(9) . 2_567 ?
O11 Al1 O27 96.64(8) . 2_567 ?
O11 Al1 N7 155.94(9) . . ?
O10 Al1 Al2 131.96(7) . 2_567 ?
O10 Al1 O4 99.28(8) . . ?
O10 Al1 O13 93.67(8) . 2_567 ?
O10 Al1 O27 168.66(9) . 2_567 ?
O10 Al1 N7 84.05(9) . . ?
O13 Al1 Al2 38.78(6) 2_567 2_567 ?
O13 Al1 O4 166.66(9) 2_567 . ?
O13 Al1 O27 75.23(8) 2_567 2_567 ?
O13 Al1 N7 97.49(9) 2_567 . ?
O27 Al1 Al2 37.43(6) 2_567 2_567 ?
O27 Al1 N7 94.94(9) 2_567 . ?
N7 Al1 Al2 104.42(7) . 2_567 ?
O12 Al2 N16 87.42(9) . . ?
O13 Al2 O12 90.88(8) . . ?
O13 Al2 N16 83.60(9) . . ?
O20 Al2 O12 75.37(8) . . ?
O20 Al2 O13 165.35(9) . . ?
O20 Al2 N16 100.54(9) . . ?
O27 Al2 O12 99.34(8) . . ?
O27 Al2 O13 75.96(8) . . ?
O27 Al2 O20 100.91(9) . . ?
O27 Al2 N16 158.50(9) . . ?
O19 Al2 O12 163.23(9) . . ?
O19 Al2 O13 100.56(9) . . ?
O19 Al2 O20 93.96(9) . . ?
O19 Al2 O27 95.33(9) . . ?
O19 Al2 N16 81.78(9) . . ?
O4 Al3 O11 76.75(8) . . ?
O4 Al3 O20 169.48(9) . . ?
O4 Al3 N23 97.14(9) . . ?
O11 Al3 N23 87.23(9) . . ?
O12 Al3 O4 102.90(8) . . ?
O12 Al3 O11 94.55(8) . . ?
O12 Al3 O20 77.15(8) . . ?
O12 Al3 O26 97.96(9) . . ?
O12 Al3 N23 159.76(9) . . ?
O20 Al3 O11 92.74(8) . . ?
O20 Al3 N23 82.63(9) . . ?
O26 Al3 O4 92.35(9) . . ?
O26 Al3 O11 165.00(9) . . ?
O26 Al3 O20 98.07(9) . . ?
O26 Al3 N23 83.89(9) . . ?
Al3 O4 Al1 102.78(9) . . ?
C5 O4 Al1 120.88(15) . . ?
C5 O4 Al3 134.85(16) . . ?
Al1 O11 Al3 102.01(9) . . ?
Al3 O12 Al2 103.19(9) . . ?
C9 O10 Al1 114.29(16) . . ?
Al1 O13 Al2 102.82(9) 2_567 . ?
C14 O13 Al1 137.68(16) . 2_567 ?
C14 O13 Al2 114.69(15) . . ?
Al2 O20 Al3 103.60(9) . . ?
C21 O20 Al2 135.4(2) . . ?
C21 O20 Al3 117.0(2) . . ?
Al2 O27 Al1 104.02(9) . 2_567 ?
C18 O19 Al2 118.49(17) . . ?
C25 O26 Al3 118.46(18) . . ?
C24 N23 Al3 105.99(17) . . ?
C22 N23 Al3 108.97(17) . . ?
C22 N23 C24 114.4(3) . . ?
C17 N16 Al2 105.22(17) . . ?
C17 N16 C15 114.8(2) . . ?
C15 N16 Al2 106.60(16) . . ?
C8 N7 Al1 107.04(16) . . ?
C6 N7 Al1 106.39(16) . . ?
C6 N7 C8 112.3(2) . . ?
O10 C9 C8 108.7(2) . . ?
O13 C14 C15 106.6(2) . . ?
N7 C8 C9 107.5(2) . . ?
O4 C5 C6 107.2(2) . . ?
N7 C6 C5 108.7(2) . . ?
O19 C18 C17 110.6(2) . . ?
N16 C17 C18 107.7(2) . . ?
N16 C15 C14 107.6(2) . . ?
N23 C24 C25 108.3(2) . . ?
O34 C35 C36 111.4(3) . . ?
O26 C25 C24 109.7(2) . . ?
C21 C22 N23 113.1(3) . . ?
O28 C29 C30 114.9(3) . . ?
C37 C36 C35 114.9(3) . . ?
C38 C37 C36 113.4(3) . . ?
C29 C30 C31 114.6(4) . . ?
O39 C38 C37 109.7(4) . . ?
O33 C32 C31 111.4(4) . . ?
O20 C21 C22 114.6(3) . . ?
C30 C31 C32 113.8(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 1.967
_oxdiff_exptl_absorpt_empirical_full_min 0.491
####################################################################### 
# 
# 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_AlOC-63
_database_code_depnum_ccdc_archive 'CCDC 2117927'
loop_
_audit_author_name
_audit_author_address
'Yi Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AlOC-63
_chemical_formula_moiety         'C24 H60 Al6 N6 O18, 4(C6 H6 O)'
_chemical_formula_sum            'C48 H84 Al6 N6 O22'
_chemical_formula_weight         1259.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C  N O Al I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   22.4999(6)
_cell_length_b                   22.4999(6)
_cell_length_c                   12.7820(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5603.9(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    7922
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      58.3350
_cell_measurement_theta_min      3.0020
_shelx_estimated_absorpt_T_max   0.475
_shelx_estimated_absorpt_T_min   0.475
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          1
_exptl_crystal_size_min          1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21595
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        52.871
_diffrn_reflns_theta_max         52.871
_diffrn_reflns_theta_min         3.006
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00 117.00   0.50    5.00    --   72.28-133.00 173.00  114
  2  ω     59.00 142.00   0.50    5.00    --   72.28   9.00  28.00  166
  3  ω    -14.00  72.00   0.50    1.16    --   -1.25  57.00-180.00  172
  4  ω      6.00  69.00   0.50    5.00    --   72.28 -38.00  30.00  126
  5  ω      0.00  74.00   0.50    5.00    --   72.28 -57.00  30.00  148
  6  ω    -77.00 -48.00   0.50    5.00    --  -74.78  57.00-180.00   58
  7  ω   -147.00-107.00   0.50    5.00    --  -74.78-125.00   0.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0037614000
_diffrn_orient_matrix_UB_12      0.0612298000
_diffrn_orient_matrix_UB_13      0.0066815000
_diffrn_orient_matrix_UB_21      0.0682353000
_diffrn_orient_matrix_UB_22      0.0311832000
_diffrn_orient_matrix_UB_23      -0.0112240000
_diffrn_orient_matrix_UB_31      -0.0069601000
_diffrn_orient_matrix_UB_32      0.0005289000
_diffrn_orient_matrix_UB_33      -0.1039456000
_diffrn_oxdiff_digest_frames     
;
01d03a61d23715a328f3ee5fb746b4cac70086488c9
;
_diffrn_oxdiff_digest_hkl        
;
012ddb0205cb29846222b9435dbaa7e8026e4f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4581
_reflns_number_total             6574
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     52.86
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.766
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.1139
_refine_ls_restrained_S_all      2.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3035
_refine_ls_wR_factor_ref         0.3278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H00B of O00B, H00C of O00C, H006 of O006, H005 of O005,
  All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  H00U of O00M, H00N of O00G
2. Restrained distances
 H00N-O00G
 3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O00M) \\sim Ueq, Uanis(C01E) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: Al01(0.5) H004(0.5) H00E(0.5) H00F(0.5) H00G(0.5) Al1(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00S(H00H,H00I), C00W(H00J,H00K), C00Y(H00L,H00M), C00Z(H00A,H00D), C011(H01A,
 H01B), C013(H01C,H01D), C014(H01E,H01F), C016(H01G,H01H), C019(H01I,H01J),
 C01A(H01K,H01L), C01D(H01M,H01N), C01E(H01O,H01P)
5.b Aromatic/amide H refined with riding coordinates:
 O004(H004), O004(H00E), O005(H005), O006(H006), O00A(H00F), O00A(H00G),
 O00B(H00B), O00C(H00C), C00H(H00O), C00I(H00P), C00J(H00R), C00K(H00S),
 C00N(H00Q), C00P(H00V), C00T(H00T), C010(H010), C018(H018), C01C(H01Q)
5.c Tetrahedral OH refined with riding coordinates:
 O00M(H00U)
5.d Idealised tetrahedral OH refined as rotating group:
 O00G(H00N)
;
_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 0.1214(5) 0.1302(5) 0.9915(7) 0.0204(12) Uani 0.5 1 d . . P A 1
Al02 Al 0.37300(7) 0.56184(7) 0.68067(9) 0.0420(4) Uani 1 1 d . . . . .
Al03 Al 0.22850(7) 0.52197(7) 0.66430(9) 0.0420(4) Uani 1 1 d . . . . .
O004 O 0.03829(15) 0.09730(14) 0.92137(18) 0.0379(7) Uani 1 1 d . . . . .
H004 H 0.024334 0.073813 0.856356 0.046 Uiso 0.5 1 calc R . P A 1
H00E H 0.027034 0.069686 0.860284 0.046 Uiso 0.5 1 calc R . P A 2
O005 O 0.23831(16) 0.59814(16) 0.5933(2) 0.0459(7) Uani 1 1 d . . . . .
H005 H 0.261908 0.617747 0.529691 0.055 Uiso 1 1 calc R . . . .
O006 O 0.30703(16) 0.57201(15) 0.7516(2) 0.0436(7) Uani 1 1 d . . . . .
H006 H 0.311130 0.595892 0.814906 0.052 Uiso 1 1 calc R . . . .
O007 O 0.29454(16) 0.50838(15) 0.5995(2) 0.0474(8) Uani 1 1 d . . . . .
O008 O 0.07139(16) 0.16506(15) 1.0734(2) 0.0445(7) Uani 1 1 d . . . . .
O009 O 0.17504(17) 0.54689(17) 0.7458(2) 0.0515(8) Uani 1 1 d . . . . .
O00A O 0.16314(18) 0.21178(16) 0.9040(2) 0.0541(9) Uani 1 1 d . . . . .
H00F H 0.145868 0.211055 0.835939 0.065 Uiso 0.5 1 calc R . P A 1
H00G H 0.148960 0.208614 0.833259 0.065 Uiso 0.5 1 calc R . P A 2
O00B O 0.3674(2) 0.49287(17) 0.7677(2) 0.0600(10) Uani 1 1 d . . . . .
H00B H 0.352950 0.489149 0.838460 0.072 Uiso 1 1 calc R . . . .
O00C O 0.15949(18) 0.4598(2) 0.5775(3) 0.0629(10) Uani 1 1 d . . . . .
H00C H 0.152817 0.472664 0.509566 0.076 Uiso 1 1 calc R . . . .
N00D N 0.19900(19) 0.19673(19) 1.0929(2) 0.0469(9) Uani 1 1 d . . . . .
N00E N 0.4163(2) 0.5240(2) 0.5775(3) 0.0533(10) Uani 1 1 d . . . . .
N00F N 0.1910(2) 0.4409(2) 0.7674(3) 0.0538(10) Uani 1 1 d . . . . .
O00G O 0.1057(2) 0.2007(3) 0.7320(2) 0.0855(14) Uani 1 1 d D . . . .
H00N H 0.122716 0.182814 0.770438 0.128 Uiso 1 1 calc DGR . . . .
C00H C 0.2510(2) 0.2810(2) 0.5546(3) 0.0448(10) Uani 1 1 d . . . . .
H00O H 0.299359 0.299443 0.555493 0.054 Uiso 1 1 calc R . . . .
C00I C 0.2198(3) 0.2826(2) 0.4622(3) 0.0470(11) Uani 1 1 d . . . . .
H00P H 0.245897 0.303397 0.400943 0.056 Uiso 1 1 calc R . . . .
C00J C 0.3819(3) 0.4545(2) 1.0236(4) 0.0534(12) Uani 1 1 d . . . . .
H00R H 0.410431 0.464427 0.963838 0.064 Uiso 1 1 calc R . . . .
C00K C 0.4009(3) 0.4404(3) 1.1179(4) 0.0544(12) Uani 1 1 d . . . . .
H00S H 0.443326 0.440910 1.122391 0.065 Uiso 1 1 calc R . . . .
O00M O 0.2988(2) 0.4658(3) 0.9274(3) 0.119(2) Uani 1 1 d . U . . .
H00U H 0.272409 0.428185 0.898098 0.179 Uiso 1 1 calc R . . . .
C00N C 0.2145(2) 0.2535(2) 0.6451(3) 0.0450(11) Uani 1 1 d . . . . .
H00Q H 0.237574 0.254121 0.707707 0.054 Uiso 1 1 calc R . . . .
C00P C 0.3610(3) 0.4253(3) 1.2066(4) 0.0625(14) Uani 1 1 d . . . . .
H00V H 0.374750 0.414204 1.270503 0.075 Uiso 1 1 calc R . . . .
C00S C 0.2533(3) 0.2527(3) 1.0294(4) 0.0570(13) Uani 1 1 d . . . . .
H00H H 0.283776 0.237471 0.998507 0.068 Uiso 1 1 calc R . . . .
H00I H 0.281338 0.293304 1.073919 0.068 Uiso 1 1 calc R . . . .
C00T C 0.1489(3) 0.2526(3) 0.4628(3) 0.0544(13) Uani 1 1 d . . . . .
H00T H 0.125926 0.251745 0.399935 0.065 Uiso 1 1 calc R . . . .
C00V C 0.1433(3) 0.2247(3) 0.6444(3) 0.0547(13) Uani 1 1 d . . . . .
C00W C 0.2187(3) 0.2711(3) 0.9431(4) 0.0606(14) Uani 1 1 d . . . . .
H00J H 0.202860 0.301829 0.971308 0.073 Uiso 1 1 calc R . . . .
H00K H 0.251899 0.295648 0.886232 0.073 Uiso 1 1 calc R . . . .
C00Y C 0.1716(3) 0.2202(3) 1.1754(4) 0.0651(15) Uani 1 1 d . . . . .
H00L H 0.177845 0.202762 1.243280 0.078 Uiso 1 1 calc R . . . .
H00M H 0.198174 0.270946 1.178036 0.078 Uiso 1 1 calc R . . . .
C00Z C 0.1484(3) 0.4478(3) 0.8440(4) 0.0696(16) Uani 1 1 d . . . . .
H00A H 0.159827 0.437734 0.914183 0.084 Uiso 1 1 calc R . . . .
H00D H 0.099722 0.413803 0.829453 0.084 Uiso 1 1 calc R . . . .
C010 C 0.1111(3) 0.2241(3) 0.5515(3) 0.0600(14) Uani 1 1 d . . . . .
H010 H 0.062582 0.203875 0.549468 0.072 Uiso 1 1 calc R . . . .
C011 C 0.3684(3) 0.4860(4) 0.4958(4) 0.0764(18) Uani 1 1 d . . . . .
H01A H 0.359599 0.438220 0.496500 0.092 Uiso 1 1 calc R . . . .
H01B H 0.389358 0.506472 0.427518 0.092 Uiso 1 1 calc R . . . .
C012 C 0.3211(3) 0.4542(4) 1.0171(4) 0.0749(18) Uani 1 1 d . . . . .
C013 C 0.1179(3) 0.3939(3) 0.6152(5) 0.0791(19) Uani 1 1 d . . . . .
H01C H 0.105696 0.360536 0.557299 0.095 Uiso 1 1 calc R . . . .
H01D H 0.074992 0.389606 0.643450 0.095 Uiso 1 1 calc R . . . .
C014 C 0.3848(4) 0.4479(3) 0.7258(4) 0.086(2) Uani 1 1 d . . . . .
H01E H 0.343911 0.408710 0.693673 0.103 Uiso 1 1 calc R . . . .
H01F H 0.402179 0.429908 0.781321 0.103 Uiso 1 1 calc R . . . .
C016 C 0.1541(3) 0.3781(3) 0.6994(5) 0.0713(16) Uani 1 1 d . . . . .
H01G H 0.187325 0.366458 0.668179 0.086 Uiso 1 1 calc R . . . .
H01H H 0.120625 0.338462 0.741489 0.086 Uiso 1 1 calc R . . . .
C018 C 0.3021(3) 0.4267(3) 1.2001(4) 0.0698(16) Uani 1 1 d . . . . .
H018 H 0.274639 0.418215 1.260852 0.084 Uiso 1 1 calc R . . . .
C019 C 0.4406(4) 0.4854(3) 0.6422(4) 0.0776(18) Uani 1 1 d . . . . .
H01I H 0.485145 0.517219 0.675470 0.093 Uiso 1 1 calc R . . . .
H01J H 0.446205 0.452152 0.598735 0.093 Uiso 1 1 calc R . . . .
C01A C 0.1574(4) 0.5188(3) 0.8439(5) 0.089(2) Uani 1 1 d . . . . .
H01K H 0.114164 0.516488 0.866116 0.107 Uiso 1 1 calc R . . . .
H01L H 0.193785 0.548165 0.894353 0.107 Uiso 1 1 calc R . . . .
C01C C 0.2811(3) 0.4404(4) 1.1067(4) 0.092(2) Uani 1 1 d . . . . .
H01Q H 0.238914 0.440478 1.103257 0.110 Uiso 1 1 calc R . . . .
C01D C 0.3039(4) 0.4845(5) 0.5051(5) 0.104(3) Uani 1 1 d . . . . .
H01M H 0.300625 0.512646 0.448194 0.124 Uiso 1 1 calc R . . . .
H01N H 0.266137 0.436746 0.495138 0.124 Uiso 1 1 calc R . . . .
C01E C 0.1005(3) 0.1986(4) 1.1624(5) 0.091(2) Uani 1 1 d . U . . .
H01O H 0.074781 0.168469 1.221924 0.110 Uiso 1 1 calc R . . . .
H01P H 0.095130 0.239610 1.166201 0.110 Uiso 1 1 calc R . . . .
Al1 Al 0.1206(6) 0.1434(6) 0.9905(9) 0.040(3) Uani 0.5 1 d . . P A 2


_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 Al01 2.845(9) 5_557 ?
Al01 Al01 2.845(9) 6_557 ?
Al01 O004 1.798(10) 5_557 ?
Al01 O004 1.862(11) . ?
Al01 O008 1.770(10) 5_557 ?
Al01 O008 1.965(9) . ?
Al01 O00A 1.943(10) . ?
Al01 N00D 2.087(11) . ?
Al02 Al03 2.9211(18) 2_665 ?
Al02 Al03 2.9160(19) . ?
Al02 O005 1.906(3) 2_665 ?
Al02 O006 1.849(3) . ?
Al02 O007 1.875(3) . ?
Al02 O009 1.865(3) 2_665 ?
Al02 O00B 1.862(3) . ?
Al02 N00E 2.060(4) . ?
Al03 O005 1.853(3) . ?
Al03 O006 1.909(3) . ?
Al03 O007 1.855(3) . ?
Al03 O009 1.877(3) . ?
Al03 O00C 1.851(4) . ?
Al03 N00F 2.059(4) . ?
O004 Al1 1.835(13) . ?
O004 Al1 2.039(11) 6_557 ?
O007 C01D 1.379(6) . ?
O008 C01E 1.340(6) . ?
O008 Al1 2.010(11) 6_557 ?
O008 Al1 1.769(11) . ?
O009 C01A 1.371(6) . ?
O00A C00W 1.387(6) . ?
O00A Al1 1.741(11) . ?
O00B C014 1.364(6) . ?
O00C C013 1.386(7) . ?
N00D C00S 1.483(6) . ?
N00D C00Y 1.448(6) . ?
N00D Al1 2.037(14) . ?
N00E C011 1.437(7) . ?
N00E C019 1.485(6) . ?
N00F C00Z 1.433(7) . ?
N00F C016 1.506(6) . ?
O00G C00V 1.344(5) . ?
C00H C00I 1.384(6) . ?
C00H C00N 1.373(6) . ?
C00I C00T 1.388(7) . ?
C00J C00K 1.368(6) . ?
C00J C012 1.367(7) . ?
C00K C00P 1.380(7) . ?
O00M C012 1.329(6) . ?
C00N C00V 1.396(6) . ?
C00P C018 1.345(8) . ?
C00S C00W 1.521(7) . ?
C00T C010 1.369(7) . ?
C00V C010 1.387(6) . ?
C00Y C01E 1.431(8) . ?
C00Z C01A 1.507(8) . ?
C011 C01D 1.441(8) . ?
C012 C01C 1.393(7) . ?
C013 C016 1.496(9) . ?
C014 C019 1.540(9) . ?
C018 C01C 1.374(8) . ?

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
Al01 Al01 Al01 119.42(10) 5_557 6_557 ?
O004 Al01 Al01 38.19(19) . 6_557 ?
O004 Al01 Al01 39.8(2) 5_557 5_557 ?
O004 Al01 Al01 92.8(3) 5_557 6_557 ?
O004 Al01 Al01 101.1(3) . 5_557 ?
O004 Al01 O004 98.5(5) 5_557 . ?
O004 Al01 O008 92.7(3) 5_557 . ?
O004 Al01 O008 75.7(4) . . ?
O004 Al01 O00A 90.8(5) . . ?
O004 Al01 O00A 170.4(6) 5_557 . ?
O004 Al01 N00D 91.5(5) 5_557 . ?
O004 Al01 N00D 153.9(6) . . ?
O008 Al01 Al01 142.6(5) 5_557 6_557 ?
O008 Al01 Al01 37.9(3) . 6_557 ?
O008 Al01 Al01 43.0(4) 5_557 5_557 ?
O008 Al01 Al01 132.1(4) . 5_557 ?
O008 Al01 O004 82.4(5) 5_557 5_557 ?
O008 Al01 O004 105.7(5) 5_557 . ?
O008 Al01 O008 175.0(6) 5_557 . ?
O008 Al01 O00A 92.9(4) 5_557 . ?
O008 Al01 N00D 99.5(5) 5_557 . ?
O008 Al01 N00D 79.8(4) . . ?
O00A Al01 Al01 135.9(5) . 5_557 ?
O00A Al01 Al01 96.0(5) . 6_557 ?
O00A Al01 O008 91.9(5) . . ?
O00A Al01 N00D 81.1(4) . . ?
N00D Al01 Al01 101.9(6) . 5_557 ?
N00D Al01 Al01 117.7(5) . 6_557 ?
Al03 Al02 Al03 119.60(6) . 2_665 ?
O005 Al02 Al03 93.12(11) 2_665 . ?
O005 Al02 Al03 38.34(9) 2_665 2_665 ?
O005 Al02 N00E 89.69(15) 2_665 . ?
O006 Al02 Al03 98.59(11) . 2_665 ?
O006 Al02 Al03 39.87(9) . . ?
O006 Al02 O005 95.53(15) . 2_665 ?
O006 Al02 O007 78.11(14) . . ?
O006 Al02 O009 101.34(15) . 2_665 ?
O006 Al02 O00B 94.92(15) . . ?
O006 Al02 N00E 160.10(17) . . ?
O007 Al02 Al03 38.34(10) . . ?
O007 Al02 Al03 130.76(11) . 2_665 ?
O007 Al02 O005 92.59(13) . 2_665 ?
O007 Al02 N00E 82.49(16) . . ?
O009 Al02 Al03 38.82(9) 2_665 2_665 ?
O009 Al02 Al03 139.55(12) 2_665 . ?
O009 Al02 O005 77.05(13) 2_665 2_665 ?
O009 Al02 O007 169.56(15) 2_665 . ?
O009 Al02 N00E 98.55(17) 2_665 . ?
O00B Al02 Al03 130.68(13) . 2_665 ?
O00B Al02 Al03 100.69(13) . . ?
O00B Al02 O005 166.18(17) . 2_665 ?
O00B Al02 O007 98.39(16) . . ?
O00B Al02 O009 92.05(15) . 2_665 ?
O00B Al02 N00E 83.50(15) . . ?
N00E Al02 Al03 120.82(13) . . ?
N00E Al02 Al03 97.40(13) . 2_665 ?
Al02 Al03 Al02 119.38(6) . 3_565 ?
O005 Al03 Al02 98.73(11) . . ?
O005 Al03 Al02 39.65(9) . 3_565 ?
O005 Al03 O006 95.38(15) . . ?
O005 Al03 O007 101.48(14) . . ?
O005 Al03 O009 78.08(13) . . ?
O005 Al03 N00F 160.10(17) . . ?
O006 Al03 Al02 38.36(9) . . ?
O006 Al03 Al02 92.75(10) . 3_565 ?
O006 Al03 N00F 89.82(15) . . ?
O007 Al03 Al02 139.39(11) . 3_565 ?
O007 Al03 Al02 38.83(9) . . ?
O007 Al03 O006 77.10(13) . . ?
O007 Al03 O009 169.42(16) . . ?
O007 Al03 N00F 98.41(17) . . ?
O009 Al03 Al02 38.54(10) . 3_565 ?
O009 Al03 Al02 130.61(12) . . ?
O009 Al03 O006 92.39(14) . . ?
O009 Al03 N00F 82.53(16) . . ?
O00C Al03 Al02 131.34(13) . . ?
O00C Al03 Al02 100.01(14) . 3_565 ?
O00C Al03 O005 94.12(16) . . ?
O00C Al03 O006 167.23(17) . . ?
O00C Al03 O007 92.66(15) . . ?
O00C Al03 O009 97.92(16) . . ?
O00C Al03 N00F 84.09(17) . . ?
N00F Al03 Al02 97.25(13) . . ?
N00F Al03 Al02 121.06(14) . 3_565 ?
Al01 O004 Al01 102.01(13) 6_557 . ?
Al01 O004 Al1 5.7(6) 6_557 6_557 ?
Al01 O004 Al1 107.7(6) . 6_557 ?
Al1 O004 Al1 102.03(13) . 6_557 ?
Al03 O005 Al02 102.01(14) . 3_565 ?
Al02 O006 Al03 101.77(13) . . ?
Al03 O007 Al02 102.84(14) . . ?
C01D O007 Al02 117.1(3) . . ?
C01D O007 Al03 138.2(3) . . ?
Al01 O008 Al01 99.1(5) 6_557 . ?
Al01 O008 Al1 5.8(6) 6_557 6_557 ?
Al01 O008 Al1 104.9(4) . 6_557 ?
C01E O008 Al01 117.4(5) . . ?
C01E O008 Al01 141.7(5) . 6_557 ?
C01E O008 Al1 117.8(5) . . ?
C01E O008 Al1 136.2(5) . 6_557 ?
Al1 O008 Al01 99.9(6) . 6_557 ?
Al1 O008 Al1 105.6(5) . 6_557 ?
Al02 O009 Al03 102.64(14) 3_565 . ?
C01A O009 Al02 136.4(3) . 3_565 ?
C01A O009 Al03 116.8(3) . . ?
C00W O00A Al01 118.6(4) . . ?
C00W O00A Al1 117.0(5) . . ?
C014 O00B Al02 117.3(3) . . ?
C013 O00C Al03 117.5(3) . . ?
C00S N00D Al01 107.9(3) . . ?
C00S N00D Al1 104.5(4) . . ?
C00Y N00D Al01 111.0(4) . . ?
C00Y N00D C00S 114.2(4) . . ?
C00Y N00D Al1 106.4(4) . . ?
C011 N00E Al02 110.0(3) . . ?
C011 N00E C019 116.3(5) . . ?
C019 N00E Al02 105.9(3) . . ?
C00Z N00F Al03 109.9(3) . . ?
C00Z N00F C016 114.3(5) . . ?
C016 N00F Al03 104.6(3) . . ?
C00N C00H C00I 122.2(5) . . ?
C00H C00I C00T 117.3(4) . . ?
C012 C00J C00K 118.7(5) . . ?
C00J C00K C00P 122.7(5) . . ?
C00H C00N C00V 119.5(4) . . ?
C018 C00P C00K 118.1(5) . . ?
N00D C00S C00W 108.2(4) . . ?
C010 C00T C00I 121.7(4) . . ?
O00G C00V C00N 121.8(4) . . ?
O00G C00V C010 119.2(5) . . ?
C010 C00V C00N 118.9(4) . . ?
O00A C00W C00S 109.7(4) . . ?
C01E C00Y N00D 113.5(4) . . ?
N00F C00Z C01A 111.8(4) . . ?
C00T C010 C00V 120.3(5) . . ?
N00E C011 C01D 113.7(5) . . ?
C00J C012 C01C 119.1(5) . . ?
O00M C012 C00J 121.8(5) . . ?
O00M C012 C01C 119.2(5) . . ?
O00C C013 C016 110.4(5) . . ?
O00B C014 C019 108.9(5) . . ?
C013 C016 N00F 107.6(5) . . ?
C00P C018 C01C 120.9(5) . . ?
N00E C019 C014 105.6(5) . . ?
O009 C01A C00Z 110.1(5) . . ?
C018 C01C C012 120.5(6) . . ?
O007 C01D C011 114.3(5) . . ?
O008 C01E C00Y 116.0(5) . . ?
O004 Al1 O004 91.3(5) . 5_557 ?
O004 Al1 O008 97.6(5) . 5_557 ?
O004 Al1 N00D 167.1(7) . . ?
O008 Al1 O004 71.0(4) 5_557 5_557 ?
O008 Al1 O004 91.2(5) . 5_557 ?
O008 Al1 O004 81.4(5) . . ?
O008 Al1 O008 162.1(7) . 5_557 ?
O008 Al1 N00D 93.7(5) 5_557 . ?
O008 Al1 N00D 86.0(5) . . ?
O00A Al1 O004 98.5(6) . . ?
O00A Al1 O004 161.0(7) . 5_557 ?
O00A Al1 O008 106.3(6) . . ?
O00A Al1 O008 91.6(5) . 5_557 ?
O00A Al1 N00D 87.5(5) . . ?
N00D Al1 O004 86.4(5) . 5_557 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 209.6 54.4 ?
2 0.333 0.667 0.214 633.4 184.9 ?
3 -0.333 0.333 0.786 633.4 186.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.737
_oxdiff_exptl_absorpt_empirical_full_min 0.438
####################################################################### 
# 
# 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_AlOC-62
_database_code_depnum_ccdc_archive 'CCDC 2117930'
loop_
_audit_author_name
_audit_author_address
'Yi Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AlOC-62
_chemical_formula_moiety         'C56 H104 Al8 N8 O24'
_chemical_formula_sum            'C56 H104 Al8 N8 O24'
_chemical_formula_weight         1489.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O Al'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   17.3306(2)
_cell_length_b                   17.6352(3)
_cell_length_c                   27.9553(4)
_cell_angle_alpha                85.3990(10)
_cell_angle_beta                 75.2440(10)
_cell_angle_gamma                80.3140(10)
_cell_volume                     8138.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    55390
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      60.3020
_cell_measurement_theta_min      2.2060
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            117233
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.783
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     87.00 112.00   0.50    0.60    --   73.66 131.00 143.00   50
  2  ω     73.00 106.00   0.50    0.60    --   73.66 138.00 -41.00   66
  3  ω     51.00 143.00   0.50    0.60    --   73.66  77.00 -60.00  184
  4  ω     47.00  90.00   0.50    0.60    --   73.66 -57.00  90.00   86
  5  ω      6.00 106.00   0.50    0.60    --   73.66 -99.00  90.00  200
  6  ω     38.00 105.00   0.50    0.60    --   73.66-131.00  72.00  134
  7  ω     62.00  95.00   0.50    0.60    --   73.66-138.00-102.00   66
  8  ω     74.00 110.00   0.50    0.60    --   73.66-125.00-180.00   72
  9  ω      5.00  31.00   0.50    0.60    --   73.66 -38.00-150.00   52
 10  ω    -12.00  14.00   0.50    0.11    --   -0.62 -57.00 -30.00   52
 11  ω   -120.00 -59.00   0.50    0.60    --  -74.91 138.00 -41.00  122
 12  ω   -107.00 -48.00   0.50    0.60    --  -74.91 131.00 143.00  118
 13  ω    -73.00  14.00   0.50    0.11    --   -0.62 -57.00 120.00  174
 14  ω    -73.00 -47.00   0.50    0.11    --   -0.62 -57.00 -30.00   52
 15  ω   -120.00 -70.00   0.50    0.60    --  -74.91-138.00-102.00  100
 16  ω   -121.00 -79.00   0.50    0.60    --  -74.91-125.00-150.00   84
 17  ω   -135.00-110.00   0.50    0.60    --  -74.91-131.00  72.00   50
 18  ω   -147.00-110.00   0.50    0.60    --  -74.91 -57.00 150.00   74
 19  ω    -92.00 -60.00   0.50    0.60    --  -74.91 -57.00 150.00   64
 20  ω   -141.00 -59.00   0.50    0.60    --  -74.91 -57.00 120.00  164
 21  ω   -146.00 -51.00   0.50    0.60    --  -74.91 -77.00  90.00  190
 22  ω   -137.00 -61.00   0.50    0.60    --  -74.91 -57.00-150.00  152
 23  ω    -36.00  -1.00   0.50    0.60    --  -74.91  38.00 -60.00   70
 24  ω    -30.00  -3.00   0.50    0.60    --  -74.91  57.00 -30.00   54
 25  ω    -98.00 -13.00   0.50    0.60    --  -74.91  77.00 -30.00  170
 26  ω    -89.00 -43.00   0.50    0.60    --  -74.91  57.00 -30.00   92
 27  ω    -15.00  72.00   0.50    0.11    --   -0.62  38.00 -90.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0684397000
_diffrn_orient_matrix_UB_12      0.0148275000
_diffrn_orient_matrix_UB_13      -0.0152792000
_diffrn_orient_matrix_UB_21      -0.0429696000
_diffrn_orient_matrix_UB_22      0.0038756000
_diffrn_orient_matrix_UB_23      0.0471429000
_diffrn_orient_matrix_UB_31      0.0029813000
_diffrn_orient_matrix_UB_32      0.0755579000
_diffrn_orient_matrix_UB_33      -0.0014021000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27028
_reflns_number_total             36587
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1761
_refine_ls_number_reflns         36587
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1087P)²+10.9017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2395
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H03M-C03C
 3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C055) \\sim Ueq, Uanis(C059) \\sim Ueq, Uanis(C052) \\sim Ueq,
Uanis(C054) \\sim Ueq, Uanis(C05C) \\sim Ueq, Uanis(C053) \\sim Ueq,
Uanis(C058) \\sim Ueq, Uanis(C057) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C050) \\sim Ueq, Uanis(C04Y) \\sim Ueq, Uanis(C05A) \\sim Ueq,
Uanis(C056) \\sim Ueq, Uanis(C04W) \\sim Ueq, Uanis(C051) \\sim Ueq,
Uanis(C05B) \\sim Ueq, Uanis(C04X) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Riding coordinates:
 C04R(H04O,H04P,H04Q)
4.b Ternary CH refined with riding coordinates:
 C027(H027), C02A(H02A), C02C(H02), C02E(H02F), C02F(H02G), C02G(H02H),
 C02H(H02I), C02K(H02L), C02L(H9AA), C02S(H2BA), C02U(H3BA), C02V(H02X),
 C02Y(H4BA), C02Z(H5BA), C030(H030), C035(H035), C03B(H03K), C03K(H3CA),
 C03P(H1AA), C03Q(H5CA), C03U(H3AA), C03X(H5AA), C041(H041), C042(H042),
 C046(H046), C047(H047), C04B(H0DA), C04I(H5DA), C04K(H04M), C04N(H04N),
 C04T(H2EA), C04V(H4EA)
4.c Secondary CH2 refined with riding coordinates:
 C02B(H02B,H02C), C02D(H02D,H02E), C02I(H8AA,H), C02J(H02J,H02K), C02N(H1BA,
 HC), C02P(H02P,H02Q), C02Q(H02R,H02S), C02R(H02T,H02U), C02T(H02V,H02W),
 C02W(H02Y,HD), C02X(H02Z,HE), C031(H03A,H03B), C032(H03C,H03D), C033(H6BA,HF),
 C034(H03E,H03F), C036(H7BA,HG), C037(H8BA,HH), C038(H03G,H03H), C03A(H03I,
 H03J), C03D(H0CA,HK), C03F(H1CA,HL), C03H(H03U,H03V), C03I(H2CA,HM), C03L(H4CA,
 HN), C03O(H0AA,HS), C03R(H6CA,HT), C03T(H7CA,HW), C03W(H8CA,HZ), C044(H04X,
 H04Y), C048(H04Z,H0FA), C04D(H2DA,H7FA), C04G(H3DA,H8FA)
4.d Aromatic/amide H refined with riding coordinates:
 O00M(H00M), O00Y(H00Y), O011(H011), O012(H012), O014(H014), O018(H018),
 O01D(H01D), O01E(H01E), O01G(H01G), O01H(H01H), O01K(H01K), O01O(H01O),
 O01P(H01P), O01Q(H01Q), O01R(H01R), O01V(H01V)
4.e Idealised Me refined as rotating group:
 C02M(H0BA,HA,HB), C02O(H02M,H02N,H02O), C039(H9BA,HI,HJ), C03C(H03L,H03M,
 H03N), C03E(H03O,H03P,H03Q), C03G(H03R,H03S,H03T), C03J(H03W,H03X,H03Y),
 C03M(H03Z,HO,HP), C03N(H03,HQ,HR), C03S(H2AA,HU,HV), C03V(H4AA,HX,HY),
 C03Y(H6AA,H6EA,H7EA), C03Z(H7AA,H8EA,H9EA), C040(H04R,H04S,H04T), C043(H04U,
 H04V,H04W), C045(H04A,H04B,H04C), C049(H04,H1FA,H2FA), C04A(H9CA,H3FA,H4FA),
 C04C(H1DA,H5FA,H6FA), C04E(H04D,H04E,H04F), C04F(H04G,H04H,H04I), C04H(H4DA,
 H9FA,H0GA), C04J(H04J,H04K,H04L), C04L(H6DA,H1GA,H2GA), C04M(H7DA,H3GA,H4GA),
 C04O(H8DA,H5GA,H6GA), C04P(H9DA,H7GA,H8GA), C04Q(H0EA,H9GA,H0HA), C04S(H1EA,
 H1HA,H2HA), C04U(H3EA,H3HA,H4HA), C04Z(H5EA,H5HA,H6HA)
;
_atom_sites_solution_hydrogens   mixed
_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 0.58761(5) 0.73767(6) 0.52787(3) 0.02906(19) Uani 1 1 d . . . . .
Al8 Al 0.43639(5) 0.70825(6) 0.59935(3) 0.0303(2) Uani 1 1 d . . . . .
Al7 Al 0.26353(5) 0.73206(6) 0.59893(3) 0.0312(2) Uani 1 1 d . . . . .
Al4 Al 0.37238(6) 0.82171(6) 0.34068(3) 0.0329(2) Uani 1 1 d . . . . .
Al2 Al 0.63556(5) 0.76548(6) 0.41942(3) 0.0303(2) Uani 1 1 d . . . . .
Al3 Al 0.54214(6) 0.81948(6) 0.34459(3) 0.0317(2) Uani 1 1 d . . . . .
Al07 Al 0.17825(6) 0.64703(6) 0.05451(3) 0.0356(2) Uani 1 1 d . . . . .
Al6 Al 0.17477(6) 0.75876(6) 0.52060(4) 0.0351(2) Uani 1 1 d . . . . .
Al09 Al 0.15569(6) 0.43677(6) 0.20917(4) 0.0347(2) Uani 1 1 d . . . . .
Al5 Al 0.21819(6) 0.81215(6) 0.41516(4) 0.0355(2) Uani 1 1 d . . . . .
Al0B Al 0.12323(6) 0.58790(6) 0.15801(4) 0.0368(2) Uani 1 1 d . . . . .
Al0C Al 0.24557(6) 0.57489(6) -0.04206(3) 0.0359(2) Uani 1 1 d . . . . .
Al0D Al 0.32385(6) 0.41841(6) -0.07369(4) 0.0389(2) Uani 1 1 d . . . . .
Al0E Al 0.21279(7) 0.27774(6) 0.17541(4) 0.0413(2) Uani 1 1 d . . . . .
Al0F Al 0.29725(7) 0.20724(6) 0.07934(4) 0.0464(3) Uani 1 1 d . . . . .
Al0G Al 0.32641(7) 0.26284(7) -0.02535(4) 0.0450(3) Uani 1 1 d . . . . .
O00H O 0.53724(12) 0.65560(13) 0.56516(8) 0.0331(5) Uani 1 1 d . . . . .
O00I O 0.62915(13) 0.81196(13) 0.48001(8) 0.0315(5) Uani 1 1 d . . . . .
O00J O 0.48122(13) 0.78281(13) 0.55054(8) 0.0323(5) Uani 1 1 d . . . . .
O00K O 0.57739(13) 0.70315(13) 0.46644(8) 0.0318(5) Uani 1 1 d . . . . .
O00L O 0.45514(13) 0.75867(12) 0.36111(8) 0.0315(4) Uani 1 1 d . . . . .
O00M O 0.62087(13) 0.77152(14) 0.57867(8) 0.0350(5) Uani 1 1 d . . . . .
H00M H 0.591316 0.815358 0.596308 0.042 Uiso 1 1 calc R . . . .
O00N O 0.36787(12) 0.67849(13) 0.56571(8) 0.0331(5) Uani 1 1 d . . . . .
O00O O 0.61734(13) 0.73472(13) 0.36069(8) 0.0337(5) Uani 1 1 d . . . . .
O00P O 0.24933(13) 0.80073(13) 0.54745(8) 0.0332(5) Uani 1 1 d . . . . .
O00Q O 0.33790(13) 0.77691(13) 0.62173(8) 0.0327(5) Uani 1 1 d . . . . .
O00R O 0.24574(13) 0.72999(14) 0.46086(8) 0.0366(5) Uani 1 1 d . . . . .
O00S O 0.54423(13) 0.83781(13) 0.40820(8) 0.0334(5) Uani 1 1 d . . . . .
O00T O 0.28863(14) 0.76060(13) 0.35888(8) 0.0357(5) Uani 1 1 d . . . . .
O00U O 0.20704(13) 0.67916(14) 0.56455(9) 0.0358(5) Uani 1 1 d . . . . .
O00V O 0.19977(15) 0.64615(14) 0.11703(8) 0.0381(5) Uani 1 1 d . . . . .
O00W O 0.34954(13) 0.51580(15) -0.06644(8) 0.0382(5) Uani 1 1 d . . . . .
O00X O 0.31112(14) 0.85631(13) 0.40467(8) 0.0357(5) Uani 1 1 d . . . . .
O00Y O 0.17255(13) 0.77668(14) 0.64327(8) 0.0375(5) Uani 1 1 d . . . . .
H00Y H 0.148703 0.828064 0.637497 0.045 Uiso 1 1 calc R . . . .
O00Z O 0.26446(13) 0.57808(14) 0.02246(8) 0.0352(5) Uani 1 1 d . . . . .
O010 O 0.45029(15) 0.88922(13) 0.33700(8) 0.0362(5) Uani 1 1 d . . . . .
O011 O 0.61782(15) 0.88190(14) 0.31529(8) 0.0399(5) Uani 1 1 d . . . . .
H011 H 0.628620 0.920260 0.333632 0.048 Uiso 1 1 calc R . . . .
O012 O 0.73257(13) 0.70245(14) 0.41664(8) 0.0360(5) Uani 1 1 d . . . . .
H012 H 0.734108 0.649761 0.427169 0.043 Uiso 1 1 calc R . . . .
O013 O 0.20728(14) 0.50239(14) 0.16202(8) 0.0371(5) Uani 1 1 d . . . . .
O014 O 0.41666(13) 0.63480(15) 0.64947(9) 0.0395(5) Uani 1 1 d . . . . .
H014 H 0.396806 0.589662 0.644689 0.047 Uiso 1 1 calc R . . . .
O015 O 0.22392(14) 0.47517(15) -0.03643(9) 0.0413(5) Uani 1 1 d . . . . .
O016 O 0.14324(14) 0.36492(14) 0.16430(8) 0.0374(5) Uani 1 1 d . . . . .
O017 O 0.16269(13) 0.84824(14) 0.47803(9) 0.0384(5) Uani 1 1 d . . . . .
O018 O 0.40779(15) 0.79432(14) 0.27586(8) 0.0387(5) Uani 1 1 d . . . . .
H018 H 0.438970 0.745341 0.267640 0.046 Uiso 1 1 calc R . . . .
O019 O 0.14767(14) 0.62753(14) -0.00379(8) 0.0396(5) Uani 1 1 d . . . . .
O01A O 0.06790(14) 0.51019(14) 0.19591(9) 0.0385(5) Uani 1 1 d . . . . .
O01B O 0.11558(14) 0.57263(14) 0.09476(8) 0.0381(5) Uani 1 1 d . . . . .
O01C O 0.24143(14) 0.35505(15) 0.20873(9) 0.0421(6) Uani 1 1 d . . . . .
O01D O 0.41854(14) 0.38287(15) -0.11872(8) 0.0422(6) Uani 1 1 d . . . . .
H01D H 0.465430 0.361584 -0.107693 0.051 Uiso 1 1 calc R . . . .
O01E O 0.22624(16) 0.73154(15) 0.02819(9) 0.0455(6) Uani 1 1 d . . . . .
H01E H 0.283033 0.726173 0.015094 0.055 Uiso 1 1 calc R . . . .
O01F O 0.19892(17) 0.21088(15) 0.12998(10) 0.0483(6) Uani 1 1 d . . . . .
O01G O 0.16620(15) 0.88849(16) 0.38052(10) 0.0461(6) Uani 1 1 d . . . . .
H01G H 0.180996 0.938532 0.375281 0.055 Uiso 1 1 calc R . . . .
O01H O 0.14031(17) 0.24277(15) 0.22956(9) 0.0474(6) Uani 1 1 d . . . . .
H01H H 0.083848 0.257632 0.233384 0.057 Uiso 1 1 calc R . . . .
O01I O 0.30009(15) 0.28772(15) 0.11713(9) 0.0442(6) Uani 1 1 d . . . . .
O01J O 0.35469(15) 0.36258(15) -0.02107(9) 0.0426(6) Uani 1 1 d . . . . .
O01K O 0.22053(16) 0.59535(16) -0.10230(9) 0.0454(6) Uani 1 1 d . . . . .
H01K H 0.186282 0.566496 -0.112451 0.054 Uiso 1 1 calc R . . . .
O01L O 0.24552(16) 0.26741(16) 0.03264(10) 0.0481(6) Uani 1 1 d . . . . .
O01M O 0.38291(15) 0.21929(14) 0.02321(10) 0.0461(6) Uani 1 1 d . . . . .
O01N O 0.27592(15) 0.32669(16) -0.07011(10) 0.0481(6) Uani 1 1 d . . . . .
O01O O 0.09143(15) 0.71587(17) 0.50955(10) 0.0491(6) Uani 1 1 d . . . . .
H01O H 0.101115 0.671492 0.490467 0.059 Uiso 1 1 calc R . . . .
O01P O 0.16742(17) 0.48504(16) 0.26226(9) 0.0467(6) Uani 1 1 d . . . . .
H01P H 0.206451 0.518631 0.257489 0.056 Uiso 1 1 calc R . . . .
O01Q O 0.03684(17) 0.66625(16) 0.16996(10) 0.0544(7) Uani 1 1 d . . . . .
H01Q H -0.004871 0.670448 0.153030 0.065 Uiso 1 1 calc R . . . .
O01R O 0.30582(18) 0.17100(18) -0.04249(11) 0.0586(7) Uani 1 1 d . . . . .
H01R H 0.253778 0.156169 -0.031246 0.070 Uiso 1 1 calc R . . . .
N01S N 0.57357(18) 0.77164(17) 0.27602(10) 0.0380(6) Uani 1 1 d . . . . .
N01T N 0.69138(15) 0.65814(16) 0.51991(10) 0.0343(6) Uani 1 1 d . . . . .
N01U N 0.70776(17) 0.84748(17) 0.38812(10) 0.0373(6) Uani 1 1 d . . . . .
O01V O 0.3572(2) 0.13471(17) 0.11170(12) 0.0641(8) Uani 1 1 d . . . . .
H01V H 0.394731 0.148902 0.127582 0.077 Uiso 1 1 calc R . . . .
N01W N 0.25381(16) 0.63942(17) 0.64822(11) 0.0385(6) Uani 1 1 d . . . . .
N01X N 0.06613(19) 0.39097(18) 0.26159(11) 0.0426(7) Uani 1 1 d . . . . .
N01Y N 0.47427(17) 0.76318(18) 0.65008(10) 0.0389(6) Uani 1 1 d . . . . .
N01Z N 0.13611(18) 0.74796(19) 0.40318(12) 0.0442(7) Uani 1 1 d . . . . .
N020 N 0.43713(19) 0.23479(19) -0.07444(12) 0.0481(7) Uani 1 1 d . . . . .
N021 N 0.08506(17) 0.8232(2) 0.57099(12) 0.0457(7) Uani 1 1 d . . . . .
N022 N 0.3092(2) 0.91719(17) 0.31241(12) 0.0441(7) Uani 1 1 d . . . . .
N023 N 0.30767(19) 0.66702(19) -0.06230(11) 0.0443(7) Uani 1 1 d . . . . .
N024 N 0.27971(18) 0.4461(2) -0.13543(11) 0.0452(7) Uani 1 1 d . . . . .
N025 N 0.1559(2) 0.6323(2) 0.21450(11) 0.0535(9) Uani 1 1 d . . . . .
N026 N 0.0733(2) 0.72498(19) 0.06721(12) 0.0505(8) Uani 1 1 d . . . . .
C027 C 0.2551(2) 0.7143(2) 0.33286(13) 0.0386(7) Uani 1 1 d . . . . .
H027 H 0.236092 0.746409 0.305716 0.046 Uiso 1 1 calc R . . . .
N028 N 0.2985(2) 0.2065(2) 0.20473(15) 0.0643(10) Uani 1 1 d . . . . .
N029 N 0.2603(3) 0.1142(2) 0.05742(16) 0.0714(12) Uani 1 1 d . . . . .
C02A C 0.5883(2) 0.5886(2) 0.57555(15) 0.0437(8) Uani 1 1 d . . . . .
H02A H 0.602497 0.594173 0.607459 0.052 Uiso 1 1 calc R . . . .
C02B C 0.2016(2) 0.6685(2) 0.69531(14) 0.0465(9) Uani 1 1 d . . . . .
H02B H 0.234754 0.686367 0.714962 0.056 Uiso 1 1 calc R . . . .
H02C H 0.174737 0.626529 0.714633 0.056 Uiso 1 1 calc R . . . .
C02C C 0.4144(2) 0.5562(2) -0.08998(14) 0.0438(8) Uani 1 1 d . . . . .
H02 H 0.417489 0.561737 -0.126269 0.053 Uiso 1 1 calc R . . . .
C02D C 0.1822(2) 0.6868(2) 0.36974(15) 0.0456(8) Uani 1 1 d . . . . .
H02D H 0.146505 0.670389 0.351306 0.055 Uiso 1 1 calc R . . . .
H02E H 0.201246 0.641796 0.389525 0.055 Uiso 1 1 calc R . . . .
C02E C 0.3309(2) 0.8238(2) 0.66149(14) 0.0427(8) Uani 1 1 d . . . . .
H02F H 0.306293 0.796974 0.693220 0.051 Uiso 1 1 calc R . . . .
C02F C 0.6791(2) 0.8685(2) 0.47828(13) 0.0398(8) Uani 1 1 d . . . . .
H02G H 0.731750 0.842979 0.484784 0.048 Uiso 1 1 calc R . . . .
C02G C 0.1707(2) 0.6169(2) 0.59117(16) 0.0486(9) Uani 1 1 d . . . . .
H02H H 0.116006 0.637549 0.611728 0.058 Uiso 1 1 calc R . . . .
C02H C 0.6639(2) 0.6874(2) 0.32155(13) 0.0432(8) Uani 1 1 d . . . . .
H02I H 0.715357 0.708007 0.306240 0.052 Uiso 1 1 calc R . . . .
C02I C 0.3501(2) 0.4465(2) -0.17782(13) 0.0450(8) Uani 1 1 d . . . . .
H8AA H 0.366167 0.498442 -0.182764 0.054 Uiso 1 1 calc R . . . .
H H 0.335651 0.434667 -0.208151 0.054 Uiso 1 1 calc R . . . .
C02J C 0.6945(3) 0.9051(2) 0.42558(14) 0.0469(9) Uani 1 1 d . . . . .
H02J H 0.647563 0.944273 0.422758 0.056 Uiso 1 1 calc R . . . .
H02K H 0.742474 0.931462 0.419330 0.056 Uiso 1 1 calc R . . . .
C02K C 0.1034(2) 0.9107(2) 0.49611(15) 0.0475(9) Uani 1 1 d . . . . .
H02L H 0.053203 0.906742 0.485645 0.057 Uiso 1 1 calc R . . . .
C02L C 0.4208(2) 0.3875(3) -0.16935(14) 0.0498(9) Uani 1 1 d . . . . .
H9AA H 0.412692 0.336273 -0.178511 0.060 Uiso 1 1 calc R . . . .
C02M C 0.5002(2) 0.4040(3) -0.20049(14) 0.0532(10) Uani 1 1 d . . . . .
H0BA H 0.509697 0.454175 -0.192480 0.080 Uiso 1 1 calc GR . . . .
HA H 0.499963 0.404659 -0.235532 0.080 Uiso 1 1 calc GR . . . .
HB H 0.543253 0.363902 -0.193928 0.080 Uiso 1 1 calc GR . . . .
C02N C 0.4971(2) 0.2182(2) -0.04506(16) 0.0518(10) Uani 1 1 d . . . . .
H1BA H 0.515707 0.266656 -0.040546 0.062 Uiso 1 1 calc R . . . .
HC H 0.544414 0.183088 -0.063201 0.062 Uiso 1 1 calc R . . . .
C02O C 0.3156(2) 0.6461(2) 0.31067(14) 0.0465(9) Uani 1 1 d . . . . .
H02M H 0.360431 0.664567 0.286050 0.070 Uiso 1 1 calc GR . . . .
H02N H 0.289158 0.614061 0.294696 0.070 Uiso 1 1 calc GR . . . .
H02O H 0.336233 0.615663 0.336891 0.070 Uiso 1 1 calc GR . . . .
C02P C 0.3124(3) 0.9025(2) 0.26102(14) 0.0490(9) Uani 1 1 d . . . . .
H02P H 0.312209 0.951703 0.241251 0.059 Uiso 1 1 calc R . . . .
H02Q H 0.263921 0.880664 0.259889 0.059 Uiso 1 1 calc R . . . .
C02Q C 0.0856(2) 0.9035(3) 0.55295(15) 0.0556(11) Uani 1 1 d . . . . .
H02R H 0.127118 0.924743 0.564126 0.067 Uiso 1 1 calc R . . . .
H02S H 0.032445 0.934170 0.567258 0.067 Uiso 1 1 calc R . . . .
C02R C 0.6134(3) 0.6928(2) 0.28311(15) 0.0500(9) Uani 1 1 d . . . . .
H02T H 0.648931 0.674702 0.251104 0.060 Uiso 1 1 calc R . . . .
H02U H 0.571966 0.658464 0.294111 0.060 Uiso 1 1 calc R . . . .
C02S C 0.2397(3) 0.6908(3) 0.13930(14) 0.0590(12) Uani 1 1 d . . . . .
H2BA H 0.211004 0.745104 0.140729 0.071 Uiso 1 1 calc R . . . .
C02T C 0.6233(3) 0.8214(3) 0.24144(14) 0.0554(11) Uani 1 1 d . . . . .
H02V H 0.589756 0.853437 0.221254 0.066 Uiso 1 1 calc R . . . .
H02W H 0.667437 0.788973 0.218727 0.066 Uiso 1 1 calc R . . . .
C02U C 0.4630(2) 0.1811(2) 0.00591(16) 0.0494(9) Uani 1 1 d . . . . .
H3BA H 0.461748 0.125503 0.002021 0.059 Uiso 1 1 calc R . . . .
C02V C 0.1389(2) 0.7341(3) 0.68559(14) 0.0487(9) Uani 1 1 d . . . . .
H02X H 0.093742 0.711628 0.678665 0.058 Uiso 1 1 calc R . . . .
C02W C 0.0753(3) 0.8011(3) 0.3836(2) 0.0630(13) Uani 1 1 d . . . . .
H02Y H 0.059645 0.775202 0.358164 0.076 Uiso 1 1 calc R . . . .
HD H 0.026429 0.814178 0.410756 0.076 Uiso 1 1 calc R . . . .
C02X C 0.4171(2) 0.8344(2) 0.66145(16) 0.0511(9) Uani 1 1 d . . . . .
H02Z H 0.434488 0.875332 0.636594 0.061 Uiso 1 1 calc R . . . .
HE H 0.417463 0.851204 0.694345 0.061 Uiso 1 1 calc R . . . .
C02Y C 0.2524(3) 0.3117(3) -0.11322(18) 0.0583(11) Uani 1 1 d . . . . .
H4BA H 0.300307 0.283767 -0.136736 0.070 Uiso 1 1 calc R . . . .
C02Z C 0.0839(2) 0.6794(3) -0.01656(16) 0.0570(11) Uani 1 1 d . . . . .
H5BA H 0.106353 0.723397 -0.037120 0.068 Uiso 1 1 calc R . . . .
C030 C 0.4373(3) 0.9618(2) 0.31243(17) 0.0516(10) Uani 1 1 d . . . . .
H030 H 0.463427 0.957095 0.276301 0.062 Uiso 1 1 calc R . . . .
C031 C 0.7908(2) 0.8075(3) 0.37149(16) 0.0526(10) Uani 1 1 d . . . . .
H03A H 0.828839 0.840533 0.376312 0.063 Uiso 1 1 calc R . . . .
H03B H 0.802502 0.798344 0.335695 0.063 Uiso 1 1 calc R . . . .
C032 C 0.7401(2) 0.6831(3) 0.54996(15) 0.0504(9) Uani 1 1 d . . . . .
H03C H 0.780657 0.712430 0.528485 0.060 Uiso 1 1 calc R . . . .
H03D H 0.769391 0.637191 0.564014 0.060 Uiso 1 1 calc R . . . .
C033 C 0.3939(2) 0.6358(2) -0.06851(15) 0.0495(9) Uani 1 1 d . . . . .
H6BA H 0.407372 0.632749 -0.035997 0.059 Uiso 1 1 calc R . . . .
HF H 0.426968 0.671087 -0.090787 0.059 Uiso 1 1 calc R . . . .
C034 C 0.6652(2) 0.5826(2) 0.53338(17) 0.0520(10) Uani 1 1 d . . . . .
H03E H 0.708752 0.546514 0.543777 0.062 Uiso 1 1 calc R . . . .
H03F H 0.654931 0.561816 0.504114 0.062 Uiso 1 1 calc R . . . .
C035 C -0.0079(2) 0.5101(3) 0.23087(17) 0.0562(11) Uani 1 1 d . . . . .
H035 H -0.011211 0.543670 0.258710 0.067 Uiso 1 1 calc R . . . .
C036 C 0.2269(3) 0.3897(3) -0.13712(19) 0.0652(12) Uani 1 1 d . . . . .
H7BA H 0.227796 0.382705 -0.172052 0.078 Uiso 1 1 calc R . . . .
HG H 0.170761 0.410089 -0.119804 0.078 Uiso 1 1 calc R . . . .
C037 C -0.0108(2) 0.4271(3) 0.25055(19) 0.0632(12) Uani 1 1 d . . . . .
H8BA H -0.054879 0.426210 0.281033 0.076 Uiso 1 1 calc R . . . .
HH H -0.022838 0.396944 0.225665 0.076 Uiso 1 1 calc R . . . .
C038 C 0.2242(3) 0.5813(2) 0.62545(17) 0.0546(10) Uani 1 1 d . . . . .
H03G H 0.193185 0.549699 0.651921 0.065 Uiso 1 1 calc R . . . .
H03H H 0.271023 0.546784 0.606303 0.065 Uiso 1 1 calc R . . . .
C039 C 0.4947(2) 0.5155(3) -0.08248(19) 0.0642(12) Uani 1 1 d . . . . .
H9BA H 0.492649 0.510673 -0.047017 0.096 Uiso 1 1 calc GR . . . .
HI H 0.537414 0.545221 -0.099493 0.096 Uiso 1 1 calc GR . . . .
HJ H 0.506197 0.464087 -0.096054 0.096 Uiso 1 1 calc GR . . . .
C03A C 0.4803(3) 0.7082(3) 0.69142(15) 0.0602(11) Uani 1 1 d . . . . .
H03I H 0.462467 0.735977 0.722703 0.072 Uiso 1 1 calc R . . . .
H03J H 0.537497 0.684857 0.687693 0.072 Uiso 1 1 calc R . . . .
C03B C 0.6900(3) 0.7318(3) 0.59080(19) 0.0664(13) Uani 1 1 d . . . . .
H03K H 0.668785 0.693445 0.617110 0.080 Uiso 1 1 calc R . . . .
C03C C 0.1302(3) 0.9879(3) 0.47721(19) 0.0627(12) Uani 1 1 d D . . . .
H03L H 0.180002 0.991730 0.486785 0.094 Uiso 1 1 calc GR . . . .
H03M H 0.087853 1.029668 0.491640 0.094 Uiso 1 1 calc DGR . . . .
H03N H 0.140128 0.991833 0.441055 0.094 Uiso 1 1 calc GR . . . .
C03D C 0.4299(3) 0.1708(3) -0.10313(17) 0.0619(12) Uani 1 1 d . . . . .
H0CA H 0.483013 0.137779 -0.113306 0.074 Uiso 1 1 calc R . . . .
HK H 0.412798 0.191569 -0.133409 0.074 Uiso 1 1 calc R . . . .
C03E C 0.2798(3) 0.9012(3) 0.6565(2) 0.0663(13) Uani 1 1 d . . . . .
H03O H 0.303496 0.927351 0.625266 0.099 Uiso 1 1 calc GR . . . .
H03P H 0.277792 0.932702 0.684228 0.099 Uiso 1 1 calc GR . . . .
H03Q H 0.224934 0.893593 0.656748 0.099 Uiso 1 1 calc GR . . . .
C03F C 0.2850(3) 0.7050(3) -0.10681(16) 0.0631(12) Uani 1 1 d . . . . .
H1CA H 0.243856 0.750835 -0.096980 0.076 Uiso 1 1 calc R . . . .
HL H 0.333074 0.722696 -0.129484 0.076 Uiso 1 1 calc R . . . .
C03G C 0.6408(3) 0.9292(2) 0.51564(16) 0.0609(12) Uani 1 1 d . . . . .
H03R H 0.589589 0.954884 0.509155 0.091 Uiso 1 1 calc GR . . . .
H03S H 0.677162 0.967148 0.513072 0.091 Uiso 1 1 calc GR . . . .
H03T H 0.630816 0.905085 0.549019 0.091 Uiso 1 1 calc GR . . . .
C03H C 0.0096(2) 0.7931(3) 0.57507(18) 0.0632(12) Uani 1 1 d . . . . .
H03U H -0.035963 0.836207 0.579495 0.076 Uiso 1 1 calc R . . . .
H03V H -0.000330 0.757690 0.604561 0.076 Uiso 1 1 calc R . . . .
C03I C 0.2347(3) 0.6574(3) 0.19228(15) 0.0675(14) Uani 1 1 d . . . . .
H2CA H 0.278250 0.613058 0.191748 0.081 Uiso 1 1 calc R . . . .
HM H 0.243043 0.696982 0.212894 0.081 Uiso 1 1 calc R . . . .
C03J C 0.4706(3) 1.0230(3) 0.3327(2) 0.0683(13) Uani 1 1 d . . . . .
H03W H 0.444396 1.028355 0.367993 0.103 Uiso 1 1 calc GR . . . .
H03X H 0.459990 1.072212 0.314833 0.103 Uiso 1 1 calc GR . . . .
H03Y H 0.528955 1.008023 0.328417 0.103 Uiso 1 1 calc GR . . . .
C03K C 0.2956(3) 0.3322(3) 0.2391(2) 0.0650(13) Uani 1 1 d . . . . .
H3CA H 0.264094 0.323205 0.273778 0.078 Uiso 1 1 calc R . . . .
C03L C 0.0773(3) 0.4042(3) 0.31022(14) 0.0624(12) Uani 1 1 d . . . . .
H4CA H 0.109290 0.357725 0.321793 0.075 Uiso 1 1 calc R . . . .
HN H 0.023874 0.412764 0.334138 0.075 Uiso 1 1 calc R . . . .
C03M C 0.3817(3) 0.8083(3) 0.19528(15) 0.0611(12) Uani 1 1 d . . . . .
H03Z H 0.434263 0.779161 0.179723 0.092 Uiso 1 1 calc GR . . . .
HO H 0.364494 0.847071 0.171427 0.092 Uiso 1 1 calc GR . . . .
HP H 0.341813 0.773094 0.205852 0.092 Uiso 1 1 calc GR . . . .
C03N C 0.6832(3) 0.6047(2) 0.33892(19) 0.0653(13) Uani 1 1 d . . . . .
H03 H 0.714141 0.602186 0.364029 0.098 Uiso 1 1 calc GR . . . .
HQ H 0.715170 0.574238 0.310772 0.098 Uiso 1 1 calc GR . . . .
HR H 0.632873 0.584013 0.353242 0.098 Uiso 1 1 calc GR . . . .
C03O C 0.3459(3) 0.9835(2) 0.3197(2) 0.0625(12) Uani 1 1 d . . . . .
H0AA H 0.321546 1.002037 0.353535 0.075 Uiso 1 1 calc R . . . .
HS H 0.334489 1.025858 0.295847 0.075 Uiso 1 1 calc R . . . .
C03P C 0.3883(3) 0.8466(3) 0.23853(16) 0.0618(12) Uani 1 1 d . . . . .
H1AA H 0.433478 0.877443 0.226981 0.074 Uiso 1 1 calc R . . . .
C03Q C 0.1528(3) 0.1511(3) 0.13317(19) 0.0677(13) Uani 1 1 d . . . . .
H5CA H 0.169498 0.109508 0.156669 0.081 Uiso 1 1 calc R . . . .
C03R C 0.2539(3) 0.1596(3) 0.24549(18) 0.0691(13) Uani 1 1 d . . . . .
H6CA H 0.255334 0.107987 0.233497 0.083 Uiso 1 1 calc R . . . .
HT H 0.281338 0.152952 0.272930 0.083 Uiso 1 1 calc R . . . .
C03S C 0.8746(3) 0.6779(3) 0.3786(2) 0.0798(17) Uani 1 1 d . . . . .
H2AA H 0.884147 0.638800 0.404308 0.120 Uiso 1 1 calc GR . . . .
HU H 0.921630 0.704656 0.367273 0.120 Uiso 1 1 calc GR . . . .
HV H 0.866087 0.653027 0.350676 0.120 Uiso 1 1 calc GR . . . .
C03T C 0.0283(3) 0.7095(3) 0.03232(19) 0.0695(14) Uani 1 1 d . . . . .
H7CA H -0.006551 0.757478 0.025381 0.083 Uiso 1 1 calc R . . . .
HW H -0.007073 0.671045 0.047661 0.083 Uiso 1 1 calc R . . . .
C03U C 0.8031(2) 0.7333(3) 0.3989(2) 0.0698(14) Uani 1 1 d . . . . .
H3AA H 0.814483 0.748761 0.429812 0.084 Uiso 1 1 calc R . . . .
C03V C 0.1620(4) 0.5578(3) 0.5579(2) 0.0799(16) Uani 1 1 d . . . . .
H4AA H 0.126682 0.581514 0.536679 0.120 Uiso 1 1 calc GR . . . .
HX H 0.138473 0.515428 0.578042 0.120 Uiso 1 1 calc GR . . . .
HY H 0.215255 0.537889 0.537223 0.120 Uiso 1 1 calc GR . . . .
C03W C 0.0879(4) 0.6923(3) 0.23671(19) 0.0838(18) Uani 1 1 d . . . . .
H8CA H 0.056262 0.671374 0.268153 0.101 Uiso 1 1 calc R . . . .
HZ H 0.109837 0.736915 0.244440 0.101 Uiso 1 1 calc R . . . .
C03X C 0.4315(4) 0.6470(4) 0.69448(19) 0.085(2) Uani 1 1 d . . . . .
H5AA H 0.377198 0.672267 0.712989 0.103 Uiso 1 1 calc R . . . .
C03Y C 0.1043(3) 0.7837(3) 0.72982(16) 0.0668(13) Uani 1 1 d . . . . .
H6AA H 0.147886 0.804691 0.738253 0.100 Uiso 1 1 calc GR . . . .
H6EA H 0.078155 0.752613 0.758014 0.100 Uiso 1 1 calc GR . . . .
H7EA H 0.064550 0.826100 0.721934 0.100 Uiso 1 1 calc GR . . . .
C03Z C 0.5492(3) 0.5166(3) 0.5793(2) 0.0745(15) Uani 1 1 d . . . . .
H7AA H 0.498993 0.521959 0.605433 0.112 Uiso 1 1 calc GR . . . .
H8EA H 0.586238 0.471680 0.587186 0.112 Uiso 1 1 calc GR . . . .
H9EA H 0.537263 0.509675 0.547615 0.112 Uiso 1 1 calc GR . . . .
C040 C 0.5164(3) 0.1874(4) 0.0398(2) 0.0748(14) Uani 1 1 d . . . . .
H04R H 0.517119 0.241764 0.044243 0.112 Uiso 1 1 calc GR . . . .
H04S H 0.571370 0.162107 0.025211 0.112 Uiso 1 1 calc GR . . . .
H04T H 0.495487 0.162263 0.071957 0.112 Uiso 1 1 calc GR . . . .
C041 C 0.1196(4) 0.4726(3) 0.30902(16) 0.0739(15) Uani 1 1 d . . . . .
H041 H 0.075564 0.517933 0.314040 0.089 Uiso 1 1 calc R . . . .
C042 C 0.6584(4) 0.8722(4) 0.26653(15) 0.086(2) Uani 1 1 d . . . . .
H042 H 0.707102 0.835871 0.271243 0.104 Uiso 1 1 calc R . . . .
C043 C 0.3276(3) 0.6901(4) 0.11077(16) 0.0728(15) Uani 1 1 d . . . . .
H04U H 0.356806 0.637463 0.111011 0.109 Uiso 1 1 calc GR . . . .
H04V H 0.352663 0.723762 0.126471 0.109 Uiso 1 1 calc GR . . . .
H04W H 0.329651 0.708537 0.076518 0.109 Uiso 1 1 calc GR . . . .
C044 C 0.0979(3) 0.8020(3) 0.0633(2) 0.0711(14) Uani 1 1 d . . . . .
H04X H 0.100299 0.816433 0.096285 0.085 Uiso 1 1 calc R . . . .
H04Y H 0.057044 0.840451 0.051861 0.085 Uiso 1 1 calc R . . . .
C045 C 0.7299(3) 0.7769(4) 0.6156(2) 0.0764(16) Uani 1 1 d . . . . .
H04A H 0.750999 0.817947 0.592854 0.115 Uiso 1 1 calc GR . . . .
H04B H 0.774465 0.743489 0.625918 0.115 Uiso 1 1 calc GR . . . .
H04C H 0.691014 0.799555 0.644761 0.115 Uiso 1 1 calc GR . . . .
C046 C 0.3695(3) 0.1240(3) -0.0726(2) 0.0773(16) Uani 1 1 d . . . . .
H046 H 0.397694 0.090287 -0.049751 0.093 Uiso 1 1 calc R . . . .
C047 C 0.1789(3) 0.8031(3) 0.0276(2) 0.0744(15) Uani 1 1 d . . . . .
H047 H 0.167703 0.809579 -0.005950 0.089 Uiso 1 1 calc R . . . .
C048 C 0.3462(3) 0.2572(3) 0.2201(3) 0.0833(17) Uani 1 1 d . . . . .
H04Z H 0.390690 0.268281 0.191629 0.100 Uiso 1 1 calc R . . . .
H0FA H 0.370519 0.230385 0.246493 0.100 Uiso 1 1 calc R . . . .
C049 C -0.0782(3) 0.5374(4) 0.2077(3) 0.0870(19) Uani 1 1 d . . . . .
H04 H -0.075295 0.590087 0.194099 0.130 Uiso 1 1 calc GR . . . .
H1FA H -0.128986 0.536388 0.233000 0.130 Uiso 1 1 calc GR . . . .
H2FA H -0.075833 0.503438 0.181164 0.130 Uiso 1 1 calc GR . . . .
C04A C 0.1153(4) 0.1471(3) 0.2956(2) 0.0845(17) Uani 1 1 d . . . . .
H9CA H 0.065917 0.179591 0.312729 0.127 Uiso 1 1 calc GR . . . .
H3FA H 0.141624 0.118050 0.319965 0.127 Uiso 1 1 calc GR . . . .
H4FA H 0.101471 0.111127 0.275210 0.127 Uiso 1 1 calc GR . . . .
C04B C 0.2534(5) 0.6545(3) -0.1327(2) 0.0884(19) Uani 1 1 d . . . . .
H0DA H 0.303930 0.625956 -0.153497 0.106 Uiso 1 1 calc R . . . .
C04C C 0.0377(3) 0.6430(4) -0.0444(2) 0.0872(19) Uani 1 1 d . . . . .
H1DA H 0.073228 0.625795 -0.076106 0.131 Uiso 1 1 calc GR . . . .
H5FA H -0.007758 0.680543 -0.050357 0.131 Uiso 1 1 calc GR . . . .
H6FA H 0.017144 0.598630 -0.024903 0.131 Uiso 1 1 calc GR . . . .
C04D C 0.1734(4) 0.1192(4) 0.0814(2) 0.0884(19) Uani 1 1 d . . . . .
H2DA H 0.157657 0.067342 0.083811 0.106 Uiso 1 1 calc R . . . .
H7FA H 0.142039 0.152954 0.060732 0.106 Uiso 1 1 calc R . . . .
C04E C 0.4444(4) 0.5788(3) 0.7255(2) 0.0840(17) Uani 1 1 d . . . . .
H04D H 0.397886 0.551323 0.731338 0.126 Uiso 1 1 calc GR . . . .
H04E H 0.450602 0.593557 0.757149 0.126 Uiso 1 1 calc GR . . . .
H04F H 0.493289 0.545112 0.708890 0.126 Uiso 1 1 calc GR . . . .
C04F C 0.0489(3) 0.9370(3) 0.3497(2) 0.0853(18) Uani 1 1 d . . . . .
H04G H 0.007106 0.953198 0.379506 0.128 Uiso 1 1 calc GR . . . .
H04H H 0.023514 0.922901 0.324830 0.128 Uiso 1 1 calc GR . . . .
H04I H 0.079041 0.979509 0.336405 0.128 Uiso 1 1 calc GR . . . .
C04G C 0.3117(5) 0.0446(3) 0.0698(3) 0.098(2) Uani 1 1 d . . . . .
H3DA H 0.356253 0.029579 0.040578 0.118 Uiso 1 1 calc R . . . .
H8FA H 0.279592 0.001882 0.079150 0.118 Uiso 1 1 calc R . . . .
C04H C 0.0628(3) 0.1785(4) 0.1508(2) 0.0877(19) Uani 1 1 d . . . . .
H4DA H 0.050960 0.199103 0.183832 0.132 Uiso 1 1 calc GR . . . .
H9FA H 0.033372 0.135256 0.152100 0.132 Uiso 1 1 calc GR . . . .
H0GA H 0.045943 0.218943 0.127728 0.132 Uiso 1 1 calc GR . . . .
C04I C 0.1693(4) 0.1948(4) 0.2643(3) 0.108(3) Uani 1 1 d . . . . .
H5DA H 0.174025 0.232123 0.288172 0.130 Uiso 1 1 calc R . . . .
C04J C 0.6968(5) 0.9332(4) 0.24049(19) 0.104(3) Uani 1 1 d . . . . .
H04J H 0.655861 0.975523 0.233952 0.157 Uiso 1 1 calc GR . . . .
H04K H 0.732500 0.914945 0.209041 0.157 Uiso 1 1 calc GR . . . .
H04L H 0.728588 0.951298 0.260407 0.157 Uiso 1 1 calc GR . . . .
C04K C 0.0133(3) 0.7518(5) 0.5306(2) 0.102(2) Uani 1 1 d . . . . .
H04M H 0.001131 0.793106 0.505769 0.123 Uiso 1 1 calc R . . . .
C04L C 0.1849(4) 0.2637(4) -0.1023(3) 0.106(2) Uani 1 1 d . . . . .
H6DA H 0.203667 0.212630 -0.089160 0.159 Uiso 1 1 calc GR . . . .
H1GA H 0.168634 0.258402 -0.132775 0.159 Uiso 1 1 calc GR . . . .
H2GA H 0.138660 0.289019 -0.077729 0.159 Uiso 1 1 calc GR . . . .
C04M C 0.3483(4) 0.3934(4) 0.2387(3) 0.095(2) Uani 1 1 d . . . . .
H7DA H 0.379833 0.402237 0.204812 0.143 Uiso 1 1 calc GR . . . .
H3GA H 0.385022 0.375770 0.260162 0.143 Uiso 1 1 calc GR . . . .
H4GA H 0.313973 0.441406 0.250777 0.143 Uiso 1 1 calc GR . . . .
C04N C 0.1046(4) 0.8701(4) 0.3624(3) 0.109(3) Uani 1 1 d . . . . .
H04N H 0.135261 0.852979 0.328637 0.131 Uiso 1 1 calc R . . . .
C04O C 0.2103(4) 0.6866(4) -0.1696(2) 0.096(2) Uani 1 1 d . . . . .
H8DA H 0.208030 0.645758 -0.190744 0.144 Uiso 1 1 calc GR . . . .
H5GA H 0.238362 0.726370 -0.189894 0.144 Uiso 1 1 calc GR . . . .
H6GA H 0.155254 0.709507 -0.153106 0.144 Uiso 1 1 calc GR . . . .
C04P C 0.1586(5) 0.4737(4) 0.34962(18) 0.102(2) Uani 1 1 d . . . . .
H9DA H 0.203270 0.430800 0.346857 0.153 Uiso 1 1 calc GR . . . .
H7GA H 0.119121 0.468663 0.381333 0.153 Uiso 1 1 calc GR . . . .
H8GA H 0.179430 0.522461 0.347864 0.153 Uiso 1 1 calc GR . . . .
C04Q C 0.2191(4) 0.8678(3) 0.0313(3) 0.099(2) Uani 1 1 d . . . . .
H0EA H 0.235421 0.862972 0.062644 0.149 Uiso 1 1 calc GR . . . .
H9GA H 0.182036 0.916036 0.030087 0.149 Uiso 1 1 calc GR . . . .
H0HA H 0.267044 0.867965 0.003643 0.149 Uiso 1 1 calc GR . . . .
C04R C -0.0480(4) 0.7005(5) 0.5351(3) 0.115(3) Uani 1 1 d . . . . .
H04O H -0.033058 0.667478 0.506556 0.173 Uiso 1 1 d R . . . .
H04P H -0.100398 0.732478 0.535896 0.173 Uiso 1 1 d R . . . .
H04Q H -0.051778 0.668438 0.565616 0.173 Uiso 1 1 d R . . . .
C04S C -0.0447(5) 0.7631(4) 0.2245(3) 0.116(3) Uani 1 1 d . . . . .
H1EA H -0.065586 0.790813 0.197480 0.174 Uiso 1 1 calc GR . . . .
H1HA H -0.039566 0.800103 0.247415 0.174 Uiso 1 1 calc GR . . . .
H2HA H -0.082083 0.728387 0.242223 0.174 Uiso 1 1 calc GR . . . .
C04T C 0.3459(5) 0.0586(3) 0.1122(3) 0.114(3) Uani 1 1 d . . . . .
H2EA H 0.301572 0.052525 0.142432 0.137 Uiso 1 1 calc R . . . .
C04U C 0.3429(4) 0.0718(5) -0.1014(3) 0.113(3) Uani 1 1 d . . . . .
H3EA H 0.310184 0.037418 -0.078805 0.170 Uiso 1 1 calc GR . . . .
H3HA H 0.390130 0.041255 -0.122262 0.170 Uiso 1 1 calc GR . . . .
H4HA H 0.310450 0.102081 -0.122391 0.170 Uiso 1 1 calc GR . . . .
C04V C 0.0350(5) 0.7179(4) 0.2040(3) 0.116(3) Uani 1 1 d . . . . .
H4EA H 0.063811 0.757893 0.182686 0.139 Uiso 1 1 calc R . . . .
C04W C 0.3008(5) 0.6611(5) 0.4532(3) 0.120(3) Uani 1 1 d . U . . .
C04X C 0.4942(5) 0.8992(5) 0.4380(3) 0.120(3) Uani 1 1 d . U . . .
C04Y C 0.5265(7) 0.6541(6) 0.4585(3) 0.144(4) Uani 1 1 d . U . . .
C04Z C 0.4141(6) 0.0029(4) 0.1202(4) 0.159(5) Uani 1 1 d . . . . .
H5EA H 0.462516 0.010208 0.094134 0.239 Uiso 1 1 calc GR . . . .
H5HA H 0.402371 -0.049370 0.119268 0.239 Uiso 1 1 calc GR . . . .
H6HA H 0.423405 0.010235 0.152534 0.239 Uiso 1 1 calc GR . . . .
C050 C 0.3878(4) 0.6188(7) 0.5320(4) 0.164(4) Uani 1 1 d . U . . .
C051 C 0.3041(5) 0.8528(6) 0.5237(3) 0.134(3) Uani 1 1 d . U . . .
C052 C 0.1459(5) 0.4531(5) -0.0183(5) 0.161(4) Uani 1 1 d . U . . .
C053 C 0.3561(6) 0.3422(6) 0.1069(4) 0.149(4) Uani 1 1 d . U . . .
C054 C 0.3997(7) 0.3898(5) 0.0091(4) 0.148(4) Uani 1 1 d . U . . .
C055 C 0.0644(7) 0.5267(7) 0.0833(3) 0.160(4) Uani 1 1 d . U . . .
C056 C 0.4499(5) 0.6901(6) 0.3897(4) 0.147(4) Uani 1 1 d . U . . .
C057 C 0.2812(6) 0.4804(6) 0.1258(4) 0.164(4) Uani 1 1 d . U . . .
C058 C 0.0993(7) 0.3788(6) 0.1272(4) 0.159(4) Uani 1 1 d . U . . .
C059 C 0.3158(6) 0.5240(6) 0.0446(3) 0.154(4) Uani 1 1 d . U . . .
C05A C 0.3396(6) 0.8863(7) 0.4406(4) 0.165(4) Uani 1 1 d . U . . .
C05B C 0.4473(6) 0.8603(7) 0.5381(5) 0.179(5) Uani 1 1 d . U . . .
C05C C 0.1723(6) 0.3156(8) 0.0409(4) 0.189(5) Uani 1 1 d . 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
Al1 Al8 2.9589(12) . ?
Al1 Al2 2.9561(12) . ?
Al1 O00H 1.914(2) . ?
Al1 O00I 1.890(2) . ?
Al1 O00J 1.851(2) . ?
Al1 O00K 1.926(2) . ?
Al1 O00M 1.837(2) . ?
Al1 N01T 2.061(3) . ?
Al8 Al7 2.9572(12) . ?
Al8 O00H 1.891(2) . ?
Al8 O00J 1.926(2) . ?
Al8 O00N 1.852(2) . ?
Al8 O00Q 1.911(2) . ?
Al8 O014 1.836(2) . ?
Al8 N01Y 2.071(3) . ?
Al7 Al6 2.9478(13) . ?
Al7 O00N 1.933(2) . ?
Al7 O00P 1.843(2) . ?
Al7 O00Q 1.880(2) . ?
Al7 O00U 1.919(2) . ?
Al7 O00Y 1.840(2) . ?
Al7 N01W 2.052(3) . ?
Al4 Al3 2.9653(13) . ?
Al4 Al5 2.9606(14) . ?
Al4 O00L 1.843(2) . ?
Al4 O00T 1.894(2) . ?
Al4 O00X 1.921(2) . ?
Al4 O010 1.924(2) . ?
Al4 O018 1.835(3) . ?
Al4 N022 2.066(3) . ?
Al2 Al3 2.9649(13) . ?
Al2 O00I 1.910(2) . ?
Al2 O00K 1.849(2) . ?
Al2 O00O 1.885(2) . ?
Al2 O00S 1.934(2) . ?
Al2 O012 1.840(2) . ?
Al2 N01U 2.067(3) . ?
Al3 O00L 1.936(2) . ?
Al3 O00O 1.916(2) . ?
Al3 O00S 1.843(2) . ?
Al3 O010 1.888(3) . ?
Al3 O011 1.843(2) . ?
Al3 N01S 2.063(3) . ?
Al07 Al0B 2.9687(13) . ?
Al07 Al0C 2.9520(14) . ?
Al07 O00V 1.876(2) . ?
Al07 O00Z 1.843(2) . ?
Al07 O019 1.910(3) . ?
Al07 O01B 1.946(3) . ?
Al07 O01E 1.839(3) . ?
Al07 N026 2.057(3) . ?
Al6 Al5 2.9673(14) . ?
Al6 O00P 1.920(2) . ?
Al6 O00R 1.854(2) . ?
Al6 O00U 1.898(3) . ?
Al6 O017 1.914(3) . ?
Al6 O01O 1.840(3) . ?
Al6 N021 2.059(3) . ?
Al09 Al0B 2.9597(14) . ?
Al09 Al0E 2.9580(16) . ?
Al09 O013 1.838(2) . ?
Al09 O016 1.926(3) . ?
Al09 O01A 1.917(3) . ?
Al09 O01C 1.886(3) . ?
Al09 O01P 1.839(3) . ?
Al09 N01X 2.069(3) . ?
Al5 O00R 1.934(3) . ?
Al5 O00T 1.915(3) . ?
Al5 O00X 1.852(3) . ?
Al5 O017 1.879(3) . ?
Al5 O01G 1.841(3) . ?
Al5 N01Z 2.065(3) . ?
Al0B O00V 1.903(3) . ?
Al0B O013 1.930(3) . ?
Al0B O01A 1.901(2) . ?
Al0B O01B 1.850(3) . ?
Al0B O01Q 1.840(3) . ?
Al0B N025 2.057(3) . ?
Al0C Al0D 2.9594(15) . ?
Al0C O00W 1.911(2) . ?
Al0C O00Z 1.920(2) . ?
Al0C O015 1.845(3) . ?
Al0C O019 1.895(3) . ?
Al0C O01K 1.837(3) . ?
Al0C N023 2.061(3) . ?
Al0D Al0G 2.9580(16) . ?
Al0D O00W 1.884(3) . ?
Al0D O015 1.937(3) . ?
Al0D O01D 1.844(3) . ?
Al0D O01J 1.847(3) . ?
Al0D O01N 1.923(3) . ?
Al0D N024 2.053(3) . ?
Al0E Al0F 2.9703(16) . ?
Al0E O016 1.845(3) . ?
Al0E O01C 1.908(3) . ?
Al0E O01F 1.885(3) . ?
Al0E O01H 1.842(3) . ?
Al0E O01I 1.940(3) . ?
Al0E N028 2.069(4) . ?
Al0F Al0G 2.9554(16) . ?
Al0F O01F 1.913(3) . ?
Al0F O01I 1.850(3) . ?
Al0F O01L 1.920(3) . ?
Al0F O01M 1.891(3) . ?
Al0F O01V 1.839(3) . ?
Al0F N029 2.047(4) . ?
Al0G O01J 1.924(3) . ?
Al0G O01L 1.851(3) . ?
Al0G O01M 1.910(3) . ?
Al0G O01N 1.897(3) . ?
Al0G O01R 1.840(3) . ?
Al0G N020 2.063(3) . ?
O00H C02A 1.410(4) . ?
O00I C02F 1.417(4) . ?
O00J C05B 1.447(9) . ?
O00K C04Y 1.401(7) . ?
O00L C056 1.398(9) . ?
O00M C03B 1.389(5) . ?
O00N C050 1.409(8) . ?
O00O C02H 1.419(4) . ?
O00P C051 1.435(9) . ?
O00Q C02E 1.407(4) . ?
O00R C04W 1.406(7) . ?
O00S C04X 1.443(8) . ?
O00T C027 1.416(4) . ?
O00U C02G 1.421(4) . ?
O00V C02S 1.403(5) . ?
O00W C02C 1.421(4) . ?
O00X C05A 1.398(9) . ?
O00Y C02V 1.399(4) . ?
O00Z C059 1.409(8) . ?
O010 C030 1.414(4) . ?
O011 C042 1.375(5) . ?
O012 C03U 1.382(5) . ?
O013 C057 1.431(10) . ?
O014 C03X 1.386(5) . ?
O015 C052 1.426(8) . ?
O016 C058 1.419(9) . ?
O017 C02K 1.403(4) . ?
O018 C03P 1.405(5) . ?
O019 C02Z 1.412(4) . ?
O01A C035 1.424(4) . ?
O01B C055 1.405(8) . ?
O01C C03K 1.410(4) . ?
O01D C02L 1.402(4) . ?
O01E C047 1.386(5) . ?
O01F C03Q 1.411(5) . ?
O01G C04N 1.385(6) . ?
O01H C04I 1.373(6) . ?
O01I C053 1.441(9) . ?
O01J C054 1.441(10) . ?
O01K C04B 1.394(6) . ?
O01L C05C 1.380(10) . ?
O01M C02U 1.418(4) . ?
O01N C02Y 1.423(5) . ?
O01O C04K 1.395(6) . ?
O01P C041 1.381(5) . ?
O01Q C04V 1.361(7) . ?
O01R C046 1.395(5) . ?
N01S C02R 1.467(5) . ?
N01S C02T 1.464(5) . ?
N01T C032 1.469(4) . ?
N01T C034 1.469(5) . ?
N01U C02J 1.467(5) . ?
N01U C031 1.467(5) . ?
O01V C04T 1.386(7) . ?
N01W C02B 1.469(5) . ?
N01W C038 1.472(5) . ?
N01X C037 1.473(5) . ?
N01X C03L 1.462(5) . ?
N01Y C02X 1.465(5) . ?
N01Y C03A 1.461(5) . ?
N01Z C02D 1.472(5) . ?
N01Z C02W 1.473(5) . ?
N020 C02N 1.461(6) . ?
N020 C03D 1.476(6) . ?
N021 C02Q 1.465(6) . ?
N021 C03H 1.468(5) . ?
N022 C02P 1.465(5) . ?
N022 C03O 1.473(5) . ?
N023 C033 1.474(5) . ?
N023 C03F 1.475(5) . ?
N024 C02I 1.469(5) . ?
N024 C036 1.471(6) . ?
N025 C03I 1.474(6) . ?
N025 C03W 1.486(7) . ?
N026 C03T 1.461(6) . ?
N026 C044 1.478(6) . ?
C027 C02D 1.534(5) . ?
C027 C02O 1.514(5) . ?
N028 C03R 1.481(6) . ?
N028 C048 1.470(7) . ?
N029 C04D 1.475(6) . ?
N029 C04G 1.462(8) . ?
C02A C034 1.533(5) . ?
C02A C03Z 1.521(6) . ?
C02B C02V 1.508(6) . ?
C02C C033 1.522(6) . ?
C02C C039 1.512(5) . ?
C02E C02X 1.536(5) . ?
C02E C03E 1.515(6) . ?
C02F C02J 1.537(5) . ?
C02F C03G 1.505(5) . ?
C02G C038 1.528(6) . ?
C02G C03V 1.501(6) . ?
C02H C02R 1.538(5) . ?
C02H C03N 1.510(6) . ?
C02I C02L 1.523(5) . ?
C02K C02Q 1.538(6) . ?
C02K C03C 1.524(6) . ?
C02L C02M 1.490(5) . ?
C02N C02U 1.536(6) . ?
C02P C03P 1.530(7) . ?
C02S C03I 1.536(6) . ?
C02S C043 1.527(7) . ?
C02T C042 1.472(6) . ?
C02U C040 1.504(7) . ?
C02V C03Y 1.507(6) . ?
C02W C04N 1.424(7) . ?
C02Y C036 1.528(7) . ?
C02Y C04L 1.512(7) . ?
C02Z C03T 1.533(6) . ?
C02Z C04C 1.493(7) . ?
C030 C03J 1.515(6) . ?
C030 C03O 1.530(6) . ?
C031 C03U 1.474(6) . ?
C032 C03B 1.482(6) . ?
C035 C037 1.526(6) . ?
C035 C049 1.513(7) . ?
C03A C03X 1.465(7) . ?
C03B C045 1.451(6) . ?
C03D C046 1.492(7) . ?
C03F C04B 1.444(8) . ?
C03H C04K 1.472(7) . ?
C03K C048 1.511(8) . ?
C03K C04M 1.523(7) . ?
C03L C041 1.508(6) . ?
C03M C03P 1.469(6) . ?
C03Q C04D 1.529(7) . ?
C03Q C04H 1.518(7) . ?
C03R C04I 1.471(8) . ?
C03S C03U 1.462(6) . ?
C03W C04V 1.449(9) . ?
C03X C04E 1.445(7) . ?
C041 C04P 1.464(7) . ?
C042 C04J 1.413(7) . ?
C044 C047 1.503(7) . ?
C046 C04U 1.469(8) . ?
C047 C04Q 1.457(8) . ?
C04A C04I 1.443(7) . ?
C04B C04O 1.450(7) . ?
C04F C04N 1.476(7) . ?
C04G C04T 1.507(11) . ?
C04K C04R 1.484(8) . ?
C04S C04V 1.474(9) . ?
C04T C04Z 1.457(10) . ?

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
Al2 Al1 Al8 134.48(4) . . ?
O00H Al1 Al8 38.68(7) . . ?
O00H Al1 Al2 129.29(8) . . ?
O00H Al1 O00K 92.16(10) . . ?
O00H Al1 N01T 83.72(11) . . ?
O00I Al1 Al8 141.17(8) . . ?
O00I Al1 Al2 39.19(7) . . ?
O00I Al1 O00H 167.72(10) . . ?
O00I Al1 O00K 75.84(10) . . ?
O00I Al1 N01T 98.05(11) . . ?
O00J Al1 Al8 39.35(7) . . ?
O00J Al1 Al2 108.26(8) . . ?
O00J Al1 O00H 76.74(10) . . ?
O00J Al1 O00I 101.82(10) . . ?
O00J Al1 O00K 97.14(10) . . ?
O00J Al1 N01T 160.12(11) . . ?
O00K Al1 Al8 103.57(7) . . ?
O00K Al1 Al2 37.54(7) . . ?
O00K Al1 N01T 87.08(11) . . ?
O00M Al1 Al8 89.09(8) . . ?
O00M Al1 Al2 132.05(8) . . ?
O00M Al1 O00H 96.40(10) . . ?
O00M Al1 O00I 95.87(10) . . ?
O00M Al1 O00J 94.19(11) . . ?
O00M Al1 O00K 167.11(10) . . ?
O00M Al1 N01T 84.31(11) . . ?
N01T Al1 Al8 120.77(9) . . ?
N01T Al1 Al2 86.90(9) . . ?
Al7 Al8 Al1 135.46(4) . . ?
O00H Al8 Al1 39.24(7) . . ?
O00H Al8 Al7 140.75(8) . . ?
O00H Al8 O00J 75.51(10) . . ?
O00H Al8 O00Q 167.47(11) . . ?
O00H Al8 N01Y 99.31(11) . . ?
O00J Al8 Al1 37.54(7) . . ?
O00J Al8 Al7 103.97(7) . . ?
O00J Al8 N01Y 86.89(11) . . ?
O00N Al8 Al1 109.39(8) . . ?
O00N Al8 Al7 39.60(7) . . ?
O00N Al8 O00H 101.16(10) . . ?
O00N Al8 O00J 97.66(10) . . ?
O00N Al8 O00Q 76.70(10) . . ?
O00N Al8 N01Y 159.53(12) . . ?
O00Q Al8 Al1 129.43(8) . . ?
O00Q Al8 Al7 38.37(7) . . ?
O00Q Al8 O00J 92.43(10) . . ?
O00Q Al8 N01Y 83.19(11) . . ?
O014 Al8 Al1 131.42(9) . . ?
O014 Al8 Al7 89.23(8) . . ?
O014 Al8 O00H 95.95(11) . . ?
O014 Al8 O00J 166.56(11) . . ?
O014 Al8 O00N 94.15(11) . . ?
O014 Al8 O00Q 96.52(11) . . ?
O014 Al8 N01Y 84.25(12) . . ?
N01Y Al8 Al1 86.35(9) . . ?
N01Y Al8 Al7 119.93(9) . . ?
Al6 Al7 Al8 134.29(4) . . ?
O00N Al7 Al8 37.63(7) . . ?
O00N Al7 Al6 103.38(8) . . ?
O00N Al7 N01W 87.39(11) . . ?
O00P Al7 Al8 107.99(8) . . ?
O00P Al7 Al6 39.37(7) . . ?
O00P Al7 O00N 96.94(10) . . ?
O00P Al7 O00Q 99.77(10) . . ?
O00P Al7 O00U 77.49(10) . . ?
O00P Al7 N01W 161.60(12) . . ?
O00Q Al7 Al8 39.12(7) . . ?
O00Q Al7 Al6 139.14(8) . . ?
O00Q Al7 O00N 75.52(10) . . ?
O00Q Al7 O00U 167.87(11) . . ?
O00Q Al7 N01W 98.63(11) . . ?
O00U Al7 Al8 130.13(8) . . ?
O00U Al7 Al6 39.18(8) . . ?
O00U Al7 O00N 92.99(10) . . ?
O00U Al7 N01W 84.45(12) . . ?
O00Y Al7 Al8 131.86(8) . . ?
O00Y Al7 Al6 89.42(8) . . ?
O00Y Al7 O00N 166.97(11) . . ?
O00Y Al7 O00P 94.52(11) . . ?
O00Y Al7 O00Q 96.46(11) . . ?
O00Y Al7 O00U 95.54(11) . . ?
O00Y Al7 N01W 83.65(12) . . ?
N01W Al7 Al8 86.32(8) . . ?
N01W Al7 Al6 122.22(9) . . ?
Al5 Al4 Al3 135.07(4) . . ?
O00L Al4 Al3 39.42(7) . . ?
O00L Al4 Al5 109.46(8) . . ?
O00L Al4 O00T 101.59(10) . . ?
O00L Al4 O00X 97.56(10) . . ?
O00L Al4 O010 76.77(10) . . ?
O00L Al4 N022 160.25(12) . . ?
O00T Al4 Al3 141.01(8) . . ?
O00T Al4 Al5 39.26(7) . . ?
O00T Al4 O00X 75.54(10) . . ?
O00T Al4 O010 167.62(11) . . ?
O00T Al4 N022 98.11(12) . . ?
O00X Al4 Al3 103.53(8) . . ?
O00X Al4 Al5 37.50(7) . . ?
O00X Al4 O010 92.42(11) . . ?
O00X Al4 N022 85.94(12) . . ?
O010 Al4 Al3 38.49(7) . . ?
O010 Al4 Al5 129.33(9) . . ?
O010 Al4 N022 83.68(12) . . ?
O018 Al4 Al3 89.53(9) . . ?
O018 Al4 Al5 131.91(9) . . ?
O018 Al4 O00L 94.79(11) . . ?
O018 Al4 O00T 96.60(11) . . ?
O018 Al4 O00X 166.47(12) . . ?
O018 Al4 O010 95.77(11) . . ?
O018 Al4 N022 84.28(12) . . ?
N022 Al4 Al3 120.84(10) . . ?
N022 Al4 Al5 85.11(10) . . ?
Al1 Al2 Al3 132.82(4) . . ?
O00I Al2 Al1 38.68(7) . . ?
O00I Al2 Al3 127.80(8) . . ?
O00I Al2 O00S 91.13(10) . . ?
O00I Al2 N01U 83.98(11) . . ?
O00K Al2 Al1 39.40(7) . . ?
O00K Al2 Al3 108.58(7) . . ?
O00K Al2 O00I 77.17(10) . . ?
O00K Al2 O00O 101.42(10) . . ?
O00K Al2 O00S 96.90(10) . . ?
O00K Al2 N01U 160.62(11) . . ?
O00O Al2 Al1 140.68(8) . . ?
O00O Al2 Al3 39.11(7) . . ?
O00O Al2 O00I 166.06(11) . . ?
O00O Al2 O00S 75.19(10) . . ?
O00O Al2 N01U 97.96(11) . . ?
O00S Al2 Al1 101.52(7) . . ?
O00S Al2 Al3 37.21(7) . . ?
O00S Al2 N01U 87.87(11) . . ?
O012 Al2 Al1 90.24(8) . . ?
O012 Al2 Al3 133.12(8) . . ?
O012 Al2 O00I 96.61(11) . . ?
O012 Al2 O00K 93.79(11) . . ?
O012 Al2 O00O 97.32(11) . . ?
O012 Al2 O00S 167.97(11) . . ?
O012 Al2 N01U 83.83(12) . . ?
N01U Al2 Al1 121.25(9) . . ?
N01U Al2 Al3 86.52(9) . . ?
Al2 Al3 Al4 134.34(4) . . ?
O00L Al3 Al4 37.22(7) . . ?
O00L Al3 Al2 103.43(7) . . ?
O00L Al3 N01S 86.45(11) . . ?
O00O Al3 Al4 128.71(8) . . ?
O00O Al3 Al2 38.37(7) . . ?
O00O Al3 O00L 91.91(10) . . ?
O00O Al3 N01S 84.02(11) . . ?
O00S Al3 Al4 109.00(8) . . ?
O00S Al3 Al2 39.38(8) . . ?
O00S Al3 O00L 97.86(10) . . ?
O00S Al3 O00O 76.59(10) . . ?
O00S Al3 O010 101.10(11) . . ?
O00S Al3 N01S 160.23(13) . . ?
O010 Al3 Al4 39.37(7) . . ?
O010 Al3 Al2 140.45(8) . . ?
O010 Al3 O00L 75.48(10) . . ?
O010 Al3 O00O 166.85(11) . . ?
O010 Al3 N01S 98.66(12) . . ?
O011 Al3 Al4 132.57(9) . . ?
O011 Al3 Al2 89.37(8) . . ?
O011 Al3 O00L 166.74(11) . . ?
O011 Al3 O00O 96.12(11) . . ?
O011 Al3 O00S 94.26(11) . . ?
O011 Al3 O010 96.97(11) . . ?
O011 Al3 N01S 83.92(11) . . ?
N01S Al3 Al4 86.09(9) . . ?
N01S Al3 Al2 120.85(10) . . ?
Al0C Al07 Al0B 134.58(5) . . ?
O00V Al07 Al0B 38.56(8) . . ?
O00V Al07 Al0C 140.25(9) . . ?
O00V Al07 O019 167.52(12) . . ?
O00V Al07 O01B 75.07(11) . . ?
O00V Al07 N026 98.52(13) . . ?
O00Z Al07 Al0B 108.16(8) . . ?
O00Z Al07 Al0C 39.27(7) . . ?
O00Z Al07 O00V 100.99(11) . . ?
O00Z Al07 O019 76.98(10) . . ?
O00Z Al07 O01B 97.73(11) . . ?
O00Z Al07 N026 160.49(13) . . ?
O019 Al07 Al0B 129.97(9) . . ?
O019 Al07 Al0C 38.92(7) . . ?
O019 Al07 O01B 92.90(11) . . ?
O019 Al07 N026 83.97(13) . . ?
O01B Al07 Al0B 37.42(8) . . ?
O01B Al07 Al0C 104.21(9) . . ?
O01B Al07 N026 87.30(12) . . ?
O01E Al07 Al0B 132.10(10) . . ?
O01E Al07 Al0C 88.56(9) . . ?
O01E Al07 O00V 96.60(12) . . ?
O01E Al07 O00Z 93.57(12) . . ?
O01E Al07 O019 95.82(12) . . ?
O01E Al07 O01B 167.04(12) . . ?
O01E Al07 N026 84.10(13) . . ?
N026 Al07 Al0B 87.28(10) . . ?
N026 Al07 Al0C 121.23(11) . . ?
Al7 Al6 Al5 133.44(4) . . ?
O00P Al6 Al7 37.52(7) . . ?
O00P Al6 Al5 102.06(8) . . ?
O00P Al6 N021 86.20(12) . . ?
O00R Al6 Al7 108.66(8) . . ?
O00R Al6 Al5 39.41(8) . . ?
O00R Al6 O00P 97.12(11) . . ?
O00R Al6 O00U 101.56(11) . . ?
O00R Al6 O017 76.53(11) . . ?
O00R Al6 N021 159.66(13) . . ?
O00U Al6 Al7 39.70(7) . . ?
O00U Al6 Al5 140.91(8) . . ?
O00U Al6 O00P 76.18(10) . . ?
O00U Al6 O017 167.14(11) . . ?
O00U Al6 N021 98.73(12) . . ?
O017 Al6 Al7 128.43(8) . . ?
O017 Al6 Al5 38.12(7) . . ?
O017 Al6 O00P 91.35(11) . . ?
O017 Al6 N021 83.35(12) . . ?
O01O Al6 Al7 132.59(11) . . ?
O01O Al6 Al5 90.34(10) . . ?
O01O Al6 O00P 167.12(12) . . ?
O01O Al6 O00R 94.68(12) . . ?
O01O Al6 O00U 96.43(12) . . ?
O01O Al6 O017 96.41(12) . . ?
O01O Al6 N021 84.51(13) . . ?
N021 Al6 Al7 86.16(9) . . ?
N021 Al6 Al5 120.26(11) . . ?
Al0E Al09 Al0B 133.97(4) . . ?
O013 Al09 Al0B 39.35(8) . . ?
O013 Al09 Al0E 108.05(9) . . ?
O013 Al09 O016 97.05(11) . . ?
O013 Al09 O01A 77.21(10) . . ?
O013 Al09 O01C 99.99(11) . . ?
O013 Al09 O01P 95.16(12) . . ?
O013 Al09 N01X 161.22(13) . . ?
O016 Al09 Al0B 103.22(8) . . ?
O016 Al09 Al0E 37.37(7) . . ?
O016 Al09 N01X 86.73(12) . . ?
O01A Al09 Al0B 38.97(7) . . ?
O01A Al09 Al0E 129.35(9) . . ?
O01A Al09 O016 92.42(11) . . ?
O01A Al09 N01X 84.27(12) . . ?
O01C Al09 Al0B 139.32(9) . . ?
O01C Al09 Al0E 39.04(8) . . ?
O01C Al09 O016 75.20(11) . . ?
O01C Al09 O01A 166.98(12) . . ?
O01C Al09 N01X 98.77(12) . . ?
O01P Al09 Al0B 90.25(9) . . ?
O01P Al09 Al0E 131.63(10) . . ?
O01P Al09 O016 166.25(12) . . ?
O01P Al09 O01A 96.45(12) . . ?
O01P Al09 O01C 96.47(13) . . ?
O01P Al09 N01X 83.73(12) . . ?
N01X Al09 Al0B 121.87(10) . . ?
N01X Al09 Al0E 86.09(10) . . ?
Al4 Al5 Al6 134.42(4) . . ?
O00R Al5 Al4 104.06(8) . . ?
O00R Al5 Al6 37.50(7) . . ?
O00R Al5 N01Z 87.01(12) . . ?
O00T Al5 Al4 38.75(7) . . ?
O00T Al5 Al6 130.04(8) . . ?
O00T Al5 O00R 92.86(10) . . ?
O00T Al5 N01Z 83.65(12) . . ?
O00X Al5 Al4 39.14(7) . . ?
O00X Al5 Al6 107.93(8) . . ?
O00X Al5 O00R 97.41(11) . . ?
O00X Al5 O00T 76.64(10) . . ?
O00X Al5 O017 100.51(11) . . ?
O00X Al5 N01Z 159.97(13) . . ?
O017 Al5 Al4 139.65(9) . . ?
O017 Al5 Al6 38.96(8) . . ?
O017 Al5 O00R 75.48(10) . . ?
O017 Al5 O00T 167.65(11) . . ?
O017 Al5 N01Z 99.51(12) . . ?
O01G Al5 Al4 90.05(10) . . ?
O01G Al5 Al6 130.82(10) . . ?
O01G Al5 O00R 165.73(13) . . ?
O01G Al5 O00T 96.93(12) . . ?
O01G Al5 O00X 94.95(12) . . ?
O01G Al5 O017 95.28(12) . . ?
O01G Al5 N01Z 83.79(13) . . ?
N01Z Al5 Al4 120.84(10) . . ?
N01Z Al5 Al6 87.46(10) . . ?
Al09 Al0B Al07 133.41(5) . . ?
O00V Al0B Al07 37.91(8) . . ?
O00V Al0B Al09 127.71(9) . . ?
O00V Al0B O013 91.08(11) . . ?
O00V Al0B N025 83.46(12) . . ?
O013 Al0B Al07 101.90(8) . . ?
O013 Al0B Al09 37.15(7) . . ?
O013 Al0B N025 85.84(14) . . ?
O01A Al0B Al07 141.67(9) . . ?
O01A Al0B Al09 39.38(7) . . ?
O01A Al0B O00V 166.27(12) . . ?
O01A Al0B O013 75.45(10) . . ?
O01A Al0B N025 97.94(12) . . ?
O01B Al0B Al07 39.73(8) . . ?
O01B Al0B Al09 109.25(9) . . ?
O01B Al0B O00V 76.70(11) . . ?
O01B Al0B O013 97.49(11) . . ?
O01B Al0B O01A 102.07(12) . . ?
O01B Al0B N025 159.92(13) . . ?
O01Q Al0B Al07 91.08(9) . . ?
O01Q Al0B Al09 132.16(10) . . ?
O01Q Al0B O00V 97.38(12) . . ?
O01Q Al0B O013 166.64(12) . . ?
O01Q Al0B O01A 96.34(12) . . ?
O01Q Al0B O01B 94.51(13) . . ?
O01Q Al0B N025 84.89(16) . . ?
N025 Al0B Al07 120.20(10) . . ?
N025 Al0B Al09 85.33(11) . . ?
Al07 Al0C Al0D 134.66(4) . . ?
O00W Al0C Al07 128.75(8) . . ?
O00W Al0C Al0D 38.42(8) . . ?
O00W Al0C O00Z 91.90(10) . . ?
O00W Al0C N023 83.48(12) . . ?
O00Z Al0C Al07 37.40(7) . . ?
O00Z Al0C Al0D 103.22(8) . . ?
O00Z Al0C N023 87.06(12) . . ?
O015 Al0C Al07 109.06(8) . . ?
O015 Al0C Al0D 39.63(8) . . ?
O015 Al0C O00W 76.86(11) . . ?
O015 Al0C O00Z 97.32(11) . . ?
O015 Al0C O019 101.44(12) . . ?
O015 Al0C N023 159.96(13) . . ?
O019 Al0C Al07 39.29(8) . . ?
O019 Al0C Al0D 141.05(9) . . ?
O019 Al0C O00W 167.06(11) . . ?
O019 Al0C O00Z 75.51(10) . . ?
O019 Al0C N023 98.59(13) . . ?
O01K Al0C Al07 132.09(10) . . ?
O01K Al0C Al0D 89.46(10) . . ?
O01K Al0C O00W 96.55(11) . . ?
O01K Al0C O00Z 167.05(13) . . ?
O01K Al0C O015 94.15(13) . . ?
O01K Al0C O019 96.37(11) . . ?
O01K Al0C N023 84.18(13) . . ?
N023 Al0C Al07 86.25(10) . . ?
N023 Al0C Al0D 120.33(10) . . ?
Al0G Al0D Al0C 134.55(4) . . ?
O00W Al0D Al0C 39.10(7) . . ?
O00W Al0D Al0G 140.73(9) . . ?
O00W Al0D O015 75.36(11) . . ?
O00W Al0D O01N 167.17(12) . . ?
O00W Al0D N024 97.46(13) . . ?
O015 Al0D Al0C 37.43(8) . . ?
O015 Al0D Al0G 103.25(9) . . ?
O015 Al0D N024 87.05(12) . . ?
O01D Al0D Al0C 132.45(10) . . ?
O01D Al0D Al0G 89.06(9) . . ?
O01D Al0D O00W 96.87(12) . . ?
O01D Al0D O015 167.39(12) . . ?
O01D Al0D O01J 93.64(11) . . ?
O01D Al0D O01N 95.96(12) . . ?
O01D Al0D N024 84.12(12) . . ?
O01J Al0D Al0C 109.24(9) . . ?
O01J Al0D Al0G 39.27(9) . . ?
O01J Al0D O00W 101.50(12) . . ?
O01J Al0D O015 97.60(11) . . ?
O01J Al0D O01N 77.12(12) . . ?
O01J Al0D N024 161.04(15) . . ?
O01N Al0D Al0C 128.95(9) . . ?
O01N Al0D Al0G 38.94(9) . . ?
O01N Al0D O015 92.10(12) . . ?
O01N Al0D N024 84.37(13) . . ?
N024 Al0D Al0C 85.59(10) . . ?
N024 Al0D Al0G 121.78(11) . . ?
Al09 Al0E Al0F 135.26(4) . . ?
O016 Al0E Al09 39.32(8) . . ?
O016 Al0E Al0F 109.21(9) . . ?
O016 Al0E O01C 76.59(11) . . ?
O016 Al0E O01F 101.11(12) . . ?
O016 Al0E O01I 98.29(11) . . ?
O016 Al0E N028 159.38(16) . . ?
O01C Al0E Al09 38.51(8) . . ?
O01C Al0E Al0F 129.66(9) . . ?
O01C Al0E O01I 92.74(12) . . ?
O01C Al0E N028 83.07(15) . . ?
O01F Al0E Al09 140.42(10) . . ?
O01F Al0E Al0F 38.90(8) . . ?
O01F Al0E O01C 167.32(12) . . ?
O01F Al0E O01I 75.14(12) . . ?
O01F Al0E N028 99.47(16) . . ?
O01H Al0E Al09 89.34(10) . . ?
O01H Al0E Al0F 131.45(11) . . ?
O01H Al0E O016 94.52(12) . . ?
O01H Al0E O01C 96.23(12) . . ?
O01H Al0E O01F 96.39(13) . . ?
O01H Al0E O01I 165.79(13) . . ?
O01H Al0E N028 84.31(14) . . ?
O01I Al0E Al09 104.48(9) . . ?
O01I Al0E Al0F 37.34(9) . . ?
O01I Al0E N028 85.86(14) . . ?
N028 Al0E Al09 120.08(14) . . ?
N028 Al0E Al0F 86.34(13) . . ?
Al0G Al0F Al0E 134.57(5) . . ?
O01F Al0F Al0E 38.21(9) . . ?
O01F Al0F Al0G 130.44(10) . . ?
O01F Al0F O01L 93.26(12) . . ?
O01F Al0F N029 83.75(14) . . ?
O01I Al0F Al0E 39.48(8) . . ?
O01I Al0F Al0G 108.08(9) . . ?
O01I Al0F O01F 76.57(12) . . ?
O01I Al0F O01L 97.09(13) . . ?
O01I Al0F O01M 101.66(13) . . ?
O01I Al0F N029 160.14(14) . . ?
O01L Al0F Al0E 103.71(9) . . ?
O01L Al0F Al0G 37.57(8) . . ?
O01L Al0F N029 86.54(17) . . ?
O01M Al0F Al0E 141.15(10) . . ?
O01M Al0F Al0G 39.20(9) . . ?
O01M Al0F O01F 168.81(13) . . ?
O01M Al0F O01L 75.90(12) . . ?
O01M Al0F N029 98.16(15) . . ?
O01V Al0F Al0E 89.59(11) . . ?
O01V Al0F Al0G 131.50(11) . . ?
O01V Al0F O01F 95.76(13) . . ?
O01V Al0F O01I 94.82(15) . . ?
O01V Al0F O01L 166.46(15) . . ?
O01V Al0F O01M 95.41(13) . . ?
O01V Al0F N029 84.43(19) . . ?
N029 Al0F Al0E 120.68(12) . . ?
N029 Al0F Al0G 86.68(13) . . ?
Al0F Al0G Al0D 132.96(5) . . ?
O01J Al0G Al0D 37.41(8) . . ?
O01J Al0G Al0F 101.15(9) . . ?
O01J Al0G N020 88.24(13) . . ?
O01L Al0G Al0D 108.57(10) . . ?
O01L Al0G Al0F 39.24(9) . . ?
O01L Al0G O01J 95.97(13) . . ?
O01L Al0G O01M 77.10(12) . . ?
O01L Al0G O01N 102.58(12) . . ?
O01L Al0G N020 160.63(15) . . ?
O01M Al0G Al0D 128.25(10) . . ?
O01M Al0G Al0F 38.74(8) . . ?
O01M Al0G O01J 91.54(12) . . ?
O01M Al0G N020 83.91(13) . . ?
O01N Al0G Al0D 39.59(9) . . ?
O01N Al0G Al0F 141.75(9) . . ?
O01N Al0G O01J 75.93(12) . . ?
O01N Al0G O01M 167.40(14) . . ?
O01N Al0G N020 96.79(13) . . ?
O01R Al0G Al0D 133.32(12) . . ?
O01R Al0G Al0F 89.83(11) . . ?
O01R Al0G O01J 168.87(14) . . ?
O01R Al0G O01L 93.70(13) . . ?
O01R Al0G O01M 95.98(14) . . ?
O01R Al0G O01N 96.61(15) . . ?
O01R Al0G N020 84.43(14) . . ?
N020 Al0G Al0D 86.17(10) . . ?
N020 Al0G Al0F 121.39(11) . . ?
Al8 O00H Al1 102.09(11) . . ?
C02A O00H Al1 117.28(19) . . ?
C02A O00H Al8 134.3(2) . . ?
Al1 O00I Al2 102.14(11) . . ?
C02F O00I Al1 134.9(2) . . ?
C02F O00I Al2 117.44(19) . . ?
Al1 O00J Al8 103.11(11) . . ?
C05B O00J Al1 125.7(4) . . ?
C05B O00J Al8 130.6(4) . . ?
Al2 O00K Al1 103.06(11) . . ?
C04Y O00K Al1 129.2(4) . . ?
C04Y O00K Al2 126.7(4) . . ?
Al4 O00L Al3 103.36(11) . . ?
C056 O00L Al4 126.9(4) . . ?
C056 O00L Al3 128.8(4) . . ?
C03B O00M Al1 118.7(2) . . ?
Al8 O00N Al7 102.77(11) . . ?
C050 O00N Al8 125.9(3) . . ?
C050 O00N Al7 130.1(3) . . ?
Al2 O00O Al3 102.52(11) . . ?
C02H O00O Al2 134.4(2) . . ?
C02H O00O Al3 117.4(2) . . ?
Al7 O00P Al6 103.10(12) . . ?
C051 O00P Al7 124.9(3) . . ?
C051 O00P Al6 128.2(3) . . ?
Al7 O00Q Al8 102.51(11) . . ?
C02E O00Q Al8 118.6(2) . . ?
C02E O00Q Al7 133.7(2) . . ?
Al6 O00R Al5 103.10(12) . . ?
C04W O00R Al6 125.4(3) . . ?
C04W O00R Al5 131.3(3) . . ?
Al3 O00S Al2 103.41(11) . . ?
C04X O00S Al2 130.4(3) . . ?
C04X O00S Al3 125.7(3) . . ?
Al4 O00T Al5 101.98(11) . . ?
C027 O00T Al4 134.5(2) . . ?
C027 O00T Al5 117.7(2) . . ?
Al6 O00U Al7 101.11(12) . . ?
C02G O00U Al7 116.2(2) . . ?
C02G O00U Al6 133.7(2) . . ?
Al07 O00V Al0B 103.53(12) . . ?
C02S O00V Al07 134.9(2) . . ?
C02S O00V Al0B 119.0(2) . . ?
Al0D O00W Al0C 102.48(12) . . ?
C02C O00W Al0C 117.9(2) . . ?
C02C O00W Al0D 134.4(2) . . ?
Al5 O00X Al4 103.36(11) . . ?
C05A O00X Al4 127.3(4) . . ?
C05A O00X Al5 126.6(5) . . ?
C02V O00Y Al7 119.3(2) . . ?
Al07 O00Z Al0C 103.34(11) . . ?
C059 O00Z Al07 126.8(4) . . ?
C059 O00Z Al0C 127.2(4) . . ?
Al3 O010 Al4 102.14(11) . . ?
C030 O010 Al4 116.8(2) . . ?
C030 O010 Al3 135.1(2) . . ?
C042 O011 Al3 119.1(2) . . ?
C03U O012 Al2 118.6(3) . . ?
Al09 O013 Al0B 103.49(12) . . ?
C057 O013 Al09 124.9(5) . . ?
C057 O013 Al0B 127.9(4) . . ?
C03X O014 Al8 118.2(3) . . ?
Al0C O015 Al0D 102.94(12) . . ?
C052 O015 Al0C 125.2(4) . . ?
C052 O015 Al0D 130.4(4) . . ?
Al0E O016 Al09 103.32(12) . . ?
C058 O016 Al09 128.2(4) . . ?
C058 O016 Al0E 128.1(4) . . ?
Al5 O017 Al6 102.92(12) . . ?
C02K O017 Al6 118.5(2) . . ?
C02K O017 Al5 135.7(2) . . ?
C03P O018 Al4 119.3(3) . . ?
Al0C O019 Al07 101.79(11) . . ?
C02Z O019 Al07 117.2(3) . . ?
C02Z O019 Al0C 132.7(2) . . ?
Al0B O01A Al09 101.65(11) . . ?
C035 O01A Al09 115.9(2) . . ?
C035 O01A Al0B 134.6(2) . . ?
Al0B O01B Al07 102.85(12) . . ?
C055 O01B Al07 131.3(4) . . ?
C055 O01B Al0B 125.0(4) . . ?
Al09 O01C Al0E 102.45(12) . . ?
C03K O01C Al09 134.3(3) . . ?
C03K O01C Al0E 118.5(3) . . ?
C02L O01D Al0D 119.5(2) . . ?
C047 O01E Al07 119.5(3) . . ?
Al0E O01F Al0F 102.89(14) . . ?
C03Q O01F Al0E 134.9(3) . . ?
C03Q O01F Al0F 118.0(3) . . ?
C04N O01G Al5 117.4(3) . . ?
C04I O01H Al0E 118.8(3) . . ?
Al0F O01I Al0E 103.18(13) . . ?
C053 O01I Al0E 128.4(4) . . ?
C053 O01I Al0F 128.4(4) . . ?
Al0D O01J Al0G 103.33(14) . . ?
C054 O01J Al0D 124.2(4) . . ?
C054 O01J Al0G 131.8(4) . . ?
C04B O01K Al0C 118.0(3) . . ?
Al0G O01L Al0F 103.19(13) . . ?
C05C O01L Al0F 129.5(4) . . ?
C05C O01L Al0G 126.2(4) . . ?
Al0F O01M Al0G 102.05(13) . . ?
C02U O01M Al0F 135.0(2) . . ?
C02U O01M Al0G 117.4(2) . . ?
Al0G O01N Al0D 101.47(14) . . ?
C02Y O01N Al0D 115.8(2) . . ?
C02Y O01N Al0G 133.1(3) . . ?
C04K O01O Al6 116.6(3) . . ?
C041 O01P Al09 120.2(3) . . ?
C04V O01Q Al0B 117.4(4) . . ?
C046 O01R Al0G 117.5(3) . . ?
C02R N01S Al3 106.0(2) . . ?
C02T N01S Al3 107.6(2) . . ?
C02T N01S C02R 115.4(3) . . ?
C032 N01T Al1 106.9(2) . . ?
C034 N01T Al1 106.3(2) . . ?
C034 N01T C032 116.7(3) . . ?
C02J N01U Al2 106.5(2) . . ?
C02J N01U C031 116.1(3) . . ?
C031 N01U Al2 107.6(2) . . ?
C04T O01V Al0F 117.9(5) . . ?
C02B N01W Al7 106.8(2) . . ?
C02B N01W C038 116.0(3) . . ?
C038 N01W Al7 106.8(2) . . ?
C037 N01X Al09 105.9(2) . . ?
C03L N01X Al09 107.1(2) . . ?
C03L N01X C037 116.9(4) . . ?
C02X N01Y Al8 106.4(2) . . ?
C03A N01Y Al8 107.1(3) . . ?
C03A N01Y C02X 116.7(3) . . ?
C02D N01Z Al5 107.0(2) . . ?
C02D N01Z C02W 114.8(3) . . ?
C02W N01Z Al5 107.4(3) . . ?
C02N N020 Al0G 106.8(2) . . ?
C02N N020 C03D 116.0(3) . . ?
C03D N020 Al0G 106.6(3) . . ?
C02Q N021 Al6 106.0(2) . . ?
C02Q N021 C03H 115.7(3) . . ?
C03H N021 Al6 107.6(3) . . ?
C02P N022 Al4 107.6(2) . . ?
C02P N022 C03O 116.0(3) . . ?
C03O N022 Al4 106.1(2) . . ?
C033 N023 Al0C 106.4(2) . . ?
C033 N023 C03F 115.8(3) . . ?
C03F N023 Al0C 107.3(3) . . ?
C02I N024 Al0D 106.6(2) . . ?
C02I N024 C036 115.2(3) . . ?
C036 N024 Al0D 107.3(3) . . ?
C03I N025 Al0B 106.1(2) . . ?
C03I N025 C03W 117.1(4) . . ?
C03W N025 Al0B 106.6(3) . . ?
C03T N026 Al07 106.7(3) . . ?
C03T N026 C044 117.0(4) . . ?
C044 N026 Al07 106.3(3) . . ?
O00T C027 C02D 107.2(3) . . ?
O00T C027 C02O 112.1(3) . . ?
C02O C027 C02D 110.4(3) . . ?
C03R N028 Al0E 106.7(3) . . ?
C048 N028 Al0E 106.4(3) . . ?
C048 N028 C03R 114.7(4) . . ?
C04D N029 Al0F 106.3(3) . . ?
C04G N029 Al0F 108.3(4) . . ?
C04G N029 C04D 115.7(5) . . ?
O00H C02A C034 106.7(3) . . ?
O00H C02A C03Z 112.2(3) . . ?
C03Z C02A C034 110.2(3) . . ?
N01W C02B C02V 110.0(3) . . ?
O00W C02C C033 106.6(3) . . ?
O00W C02C C039 112.5(3) . . ?
C039 C02C C033 111.0(3) . . ?
N01Z C02D C027 111.6(3) . . ?
O00Q C02E C02X 106.6(3) . . ?
O00Q C02E C03E 111.9(3) . . ?
C03E C02E C02X 110.3(3) . . ?
O00I C02F C02J 107.0(3) . . ?
O00I C02F C03G 112.2(3) . . ?
C03G C02F C02J 110.3(3) . . ?
O00U C02G C038 106.4(3) . . ?
O00U C02G C03V 112.8(4) . . ?
C03V C02G C038 110.7(4) . . ?
O00O C02H C02R 106.3(3) . . ?
O00O C02H C03N 112.3(3) . . ?
C03N C02H C02R 110.2(3) . . ?
N024 C02I C02L 110.9(3) . . ?
N01U C02J C02F 111.8(3) . . ?
O017 C02K C02Q 106.8(3) . . ?
O017 C02K C03C 112.3(3) . . ?
C03C C02K C02Q 110.7(4) . . ?
O01D C02L C02I 108.6(3) . . ?
O01D C02L C02M 112.2(3) . . ?
C02M C02L C02I 113.0(3) . . ?
N020 C02N C02U 112.0(3) . . ?
N022 C02P C03P 111.0(3) . . ?
N021 C02Q C02K 111.6(3) . . ?
N01S C02R C02H 112.0(3) . . ?
O00V C02S C03I 107.0(3) . . ?
O00V C02S C043 111.8(4) . . ?
C043 C02S C03I 110.6(4) . . ?
N01S C02T C042 112.9(3) . . ?
O01M C02U C02N 106.8(3) . . ?
O01M C02U C040 113.2(4) . . ?
C040 C02U C02N 109.6(4) . . ?
O00Y C02V C02B 109.2(3) . . ?
O00Y C02V C03Y 112.0(4) . . ?
C03Y C02V C02B 111.8(4) . . ?
C04N C02W N01Z 111.9(4) . . ?
N01Y C02X C02E 111.7(3) . . ?
O01N C02Y C036 106.9(4) . . ?
O01N C02Y C04L 113.1(4) . . ?
C04L C02Y C036 110.7(4) . . ?
O019 C02Z C03T 106.2(3) . . ?
O019 C02Z C04C 113.0(4) . . ?
C04C C02Z C03T 110.2(4) . . ?
O010 C030 C03J 112.2(3) . . ?
O010 C030 C03O 106.6(3) . . ?
C03J C030 C03O 110.2(4) . . ?
N01U C031 C03U 111.5(3) . . ?
N01T C032 C03B 112.2(3) . . ?
N023 C033 C02C 111.6(3) . . ?
N01T C034 C02A 111.2(3) . . ?
O01A C035 C037 106.6(3) . . ?
O01A C035 C049 112.2(4) . . ?
C049 C035 C037 109.4(4) . . ?
N024 C036 C02Y 112.5(3) . . ?
N01X C037 C035 111.6(3) . . ?
N01W C038 C02G 112.8(3) . . ?
N01Y C03A C03X 112.6(3) . . ?
O00M C03B C032 111.2(3) . . ?
O00M C03B C045 114.6(4) . . ?
C045 C03B C032 118.5(4) . . ?
N020 C03D C046 110.1(4) . . ?
C04B C03F N023 112.4(4) . . ?
N021 C03H C04K 111.1(3) . . ?
N025 C03I C02S 111.5(4) . . ?
O01C C03K C048 107.1(4) . . ?
O01C C03K C04M 111.6(4) . . ?
C048 C03K C04M 111.3(5) . . ?
N01X C03L C041 112.1(3) . . ?
N022 C03O C030 111.2(3) . . ?
O018 C03P C02P 108.9(3) . . ?
O018 C03P C03M 112.8(4) . . ?
C03M C03P C02P 113.3(4) . . ?
O01F C03Q C04D 106.5(4) . . ?
O01F C03Q C04H 112.4(4) . . ?
C04H C03Q C04D 110.8(5) . . ?
C04I C03R N028 112.5(4) . . ?
N026 C03T C02Z 112.5(3) . . ?
O012 C03U C031 112.6(4) . . ?
O012 C03U C03S 115.1(4) . . ?
C03S C03U C031 118.0(4) . . ?
C04V C03W N025 112.2(4) . . ?
O014 C03X C03A 113.0(3) . . ?
O014 C03X C04E 115.6(5) . . ?
C04E C03X C03A 119.8(4) . . ?
O01P C041 C03L 110.6(4) . . ?
O01P C041 C04P 115.2(5) . . ?
C04P C041 C03L 115.1(4) . . ?
O011 C042 C02T 112.8(4) . . ?
O011 C042 C04J 118.1(4) . . ?
C04J C042 C02T 121.3(4) . . ?
N026 C044 C047 111.1(4) . . ?
O01R C046 C03D 110.6(4) . . ?
O01R C046 C04U 113.4(5) . . ?
C04U C046 C03D 113.8(5) . . ?
O01E C047 C044 110.1(4) . . ?
O01E C047 C04Q 114.6(5) . . ?
C04Q C047 C044 115.4(5) . . ?
N028 C048 C03K 112.1(4) . . ?
O01K C04B C03F 113.3(4) . . ?
O01K C04B C04O 114.9(5) . . ?
C03F C04B C04O 119.6(5) . . ?
N029 C04D C03Q 111.7(5) . . ?
N029 C04G C04T 110.2(5) . . ?
O01H C04I C03R 112.5(4) . . ?
O01H C04I C04A 117.2(6) . . ?
C04A C04I C03R 117.4(5) . . ?
O01O C04K C03H 111.9(4) . . ?
O01O C04K C04R 112.5(6) . . ?
C03H C04K C04R 116.6(5) . . ?
O01G C04N C02W 114.6(4) . . ?
O01G C04N C04F 114.5(5) . . ?
C02W C04N C04F 120.5(5) . . ?
O01V C04T C04G 111.3(5) . . ?
O01V C04T C04Z 114.1(8) . . ?
C04Z C04T C04G 116.4(7) . . ?
O01Q C04V C03W 114.5(5) . . ?
O01Q C04V C04S 115.4(7) . . ?
C03W C04V C04S 118.7(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 1096.6 181.8 ?
2 0.000 0.500 0.500 154.4 18.2 ?
3 0.204 0.287 0.776 10.6 0.0 ?
4 0.250 0.527 0.755 10.9 0.0 ?
5 0.348 0.476 0.328 11.3 0.0 ?
6 0.652 0.524 0.672 11.3 0.0 ?
7 0.750 0.473 0.245 10.9 0.0 ?
8 0.796 0.713 0.224 10.6 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.161
_oxdiff_exptl_absorpt_empirical_full_min 0.540
