# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlOC-195-Eu
_database_code_depnum_ccdc_archive 'CCDC 2326475'
loop_
_audit_author_name
_audit_author_address
'Qian-ru Sun'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-06-04 deposited with the CCDC.	2024-06-26 downloaded from the CCDC.
;
_audit_creation_date             2024-06-03
_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        ?
_chemical_formula_moiety         '0.5(C96 H192 Al8 Eu8 N16 O64)'
_chemical_formula_sum            'C48 H96 Al4 Eu4 N8 O32'
_chemical_formula_weight         2013.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al Eu C N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.1771 0.1873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -2.6997 10.5010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.7753(5)
_cell_length_b                   10.2408(2)
_cell_length_c                   29.8910(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.950(3)
_cell_angle_gamma                90
_cell_volume                     7510.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17424
_cell_measurement_temperature    99.99(13)
_cell_measurement_theta_max      60.3330
_cell_measurement_theta_min      2.8960
_shelx_estimated_absorpt_T_max   0.412
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    17.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64697
_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            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            29888
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.536
_diffrn_reflns_theta_min         2.910
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00 105.00   0.50    2.20    --   72.28-117.00  90.00  156
  2  ω     92.00 118.00   0.50    2.20    --   72.28 117.00 178.00   52
  3  ω     75.00 100.00   0.50    2.20    --   72.28 162.00 -31.00   50
  4  ω     56.00 144.00   0.50    2.20    --   72.28  57.00-180.00  176
  5  ω   -140.00-115.00   0.50    2.20    --  -74.78-117.00  90.00   50
  6  ω   -148.00-103.00   0.50    2.20    --  -74.78 -99.00 150.00   90
  7  ω   -148.00 -88.00   0.50    2.20    --  -74.78 -99.00 -60.00  120
  8  ω    -74.00 -39.00   0.50    0.55    --   -1.25 -57.00-120.00   70
  9  ω    -19.00  14.00   0.50    0.55    --   -1.25 -57.00-120.00   66
 10  ω    -89.00 -64.00   0.50    2.20    --  -74.78 -57.00 150.00   50
 11  ω   -148.00-122.00   0.50    2.20    --  -74.78 -57.00 150.00   52
 12  ω   -107.00 -19.00   0.50    2.20    --  -74.78 117.00 178.00  176
 13  ω   -111.00 -86.00   0.50    2.20    --  -74.78 162.00 -31.00   50
 14  ω    -91.00  -2.00   0.50    2.20    --  -74.78  57.00-180.00  178
 15  ω    -71.00  -9.00   0.50    2.20    --  -74.78  38.00-180.00  124
 16  ω    -70.00 -45.00   0.50    2.20    --  -74.78  38.00 150.00   50
 17  ω     -3.00  31.00   0.50    0.55    --   -1.25  38.00 120.00   68
 18  ω     43.00  69.00   0.50    0.55    --   -1.25  38.00 120.00   52
;
_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      0.0301049000
_diffrn_orient_matrix_UB_12      0.0902823000
_diffrn_orient_matrix_UB_13      0.0340743000
_diffrn_orient_matrix_UB_21      0.0352116000
_diffrn_orient_matrix_UB_22      -0.0927275000
_diffrn_orient_matrix_UB_23      0.0280849000
_diffrn_orient_matrix_UB_31      0.0288681000
_diffrn_orient_matrix_UB_32      0.0189743000
_diffrn_orient_matrix_UB_33      -0.0248983000
_diffrn_oxdiff_digest_frames     
;
017397ec40f7956690a1bac5a54e700f2e01630544e
;
_diffrn_oxdiff_digest_hkl        
;
01f898a99324b2780c882124ac66e5a3d9259c
;
_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                6943
_reflns_number_total             8237
_reflns_odcompleteness_completeness 99.68
_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         1.960
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8237
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+60.6526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C016-C017
 1.37 with sigma of 0.01
 C01A-N00N
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C019) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00Z) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C018) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01B) \\sim Ueq, Uanis(C018) \\sim Ueq, Uanis(C016) \\sim Ueq,
Uanis(C017) \\sim Ueq, Uanis(C013) \\sim Ueq, Uanis(C01A) \\sim Ueq,
Uanis(C015) \\sim Ueq, Uanis(C014) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01A) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C013) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C013(0.8) H01G(0.8) H01H(0.8) H01I(0.8) C01A(0.8) H01U(0.8)
 H01V(0.8) C2(0.5) H2A(0.5) H2B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.2) H6A(0.2)
 H6B(0.2) C7(0.2) H7A(0.2) H7B(0.2) H7C(0.2)
5.a Riding coordinates:
 C013(H01G,H01H,H01I), C016(H01L,H01M), C017(H01N,H01O), C01A(H01U,H01V),
 C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B,H7C)
5.b Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00R(H00C,H00D), C00T(H00H,H00I), C00X(H00M,H00N), C00Y(H00O,
 H00P), C00Z(H00R,H00S), C010(H01A,H01B), C011(H01C,H01D), C012(H01E,H01F),
 C015(H01J,H01K), C018(H01P,H01Q), C01B(H01W,H01X)
5.c Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00U(H00U), C00V(H00V), C014(H014)
5.d Idealised Me refined as rotating group:
 C00S(H00E,H00F,H00G), C00W(H00J,H00K,H00L), C019(H01R,H01S,H01T)
;
_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
Eu01 Eu 0.38443(2) 0.21631(3) 0.63696(2) 0.03172(9) Uani 1 1 d . . . . .
Eu02 Eu 0.63867(2) 0.62244(3) 0.57085(2) 0.03067(9) Uani 1 1 d . . . . .
Al03 Al 0.43297(7) 0.30884(19) 0.55721(6) 0.0359(4) Uani 1 1 d . . . . .
Al04 Al 0.26883(7) 0.27760(19) 0.64376(7) 0.0361(4) Uani 1 1 d . . . . .
O005 O 0.19909(15) 0.2064(4) 0.61963(16) 0.0359(9) Uani 1 1 d . . . . .
O006 O 0.47075(16) 0.1105(4) 0.65944(14) 0.0373(9) Uani 1 1 d . . . . .
O007 O 0.07303(16) 0.2448(4) 0.50413(14) 0.0337(9) Uani 1 1 d . . . . .
O008 O 0.48898(17) 0.1780(5) 0.59689(16) 0.0448(11) Uani 1 1 d . . . . .
O009 O 0.29085(16) 0.1760(5) 0.60548(16) 0.0490(12) Uani 1 1 d . . . . .
O00A O 0.43342(17) 0.3748(4) 0.61551(15) 0.0396(10) Uani 1 1 d . . . . .
O00B O 0.38285(17) 0.0945(5) 0.70502(16) 0.0427(10) Uani 1 1 d . . . . .
O00C O 0.33689(16) 0.3549(5) 0.66507(18) 0.0453(11) Uani 1 1 d . . . . .
O00D O 0.30100(18) 0.1475(6) 0.69862(17) 0.0514(12) Uani 1 1 d . . . . .
O00E O 0.37909(18) 0.2008(6) 0.55691(15) 0.0513(13) Uani 1 1 d . . . . .
N00F N 0.08998(18) 0.2025(5) 0.60198(17) 0.0334(11) Uani 1 1 d . . . . .
O00G O 0.56652(19) 0.5020(5) 0.56894(18) 0.0514(12) Uani 1 1 d . . . . .
O00H O 0.17438(17) 0.4486(5) 0.65842(17) 0.0450(11) Uani 1 1 d . . . . .
O00I O 0.1133(2) 0.4358(5) 0.48608(18) 0.0536(13) Uani 1 1 d . . . . .
O00J O 0.25996(19) 0.3714(6) 0.69593(19) 0.0590(14) Uani 1 1 d . . . . .
O00K O 0.23057(18) 0.4017(5) 0.5945(2) 0.0527(13) Uani 1 1 d . . . . .
N00L N 0.4503(2) 0.3603(6) 0.71514(18) 0.0425(13) Uani 1 1 d . . . . .
N00M N 0.1655(3) 0.6209(6) 0.5584(3) 0.0582(16) Uani 1 1 d . . . . .
N00N N 0.3549(2) -0.0250(6) 0.5966(2) 0.0495(14) Uani 1 1 d D . . . .
O1 O 0.4938(3) 0.4165(7) 0.5676(2) 0.0742(18) Uani 1 1 d . . . . .
C00P C 0.0391(3) 0.1534(7) 0.5103(2) 0.0438(16) Uani 1 1 d . . . . .
H00A H 0.053339 0.064295 0.511167 0.053 Uiso 1 1 calc R . . . .
H00B H 0.002052 0.158600 0.481213 0.053 Uiso 1 1 calc R . . . .
C00Q C 0.4989(2) 0.1161(7) 0.6370(2) 0.0433(15) Uani 1 1 d . . . . .
H00Q H 0.531976 0.067814 0.651828 0.052 Uiso 1 1 calc R . . . .
C00R C 0.0362(3) 0.1783(8) 0.5585(2) 0.0436(15) Uani 1 1 d . . . . .
H00C H 0.012506 0.254910 0.553641 0.052 Uiso 1 1 calc R . . . .
H00D H 0.019317 0.101957 0.565949 0.052 Uiso 1 1 calc R . . . .
C00S C 0.0821(3) 0.2470(8) 0.6448(2) 0.0520(18) Uani 1 1 d . . . . .
H00E H 0.117714 0.258143 0.674664 0.078 Uiso 1 1 calc GR . . . .
H00F H 0.060819 0.181969 0.651980 0.078 Uiso 1 1 calc GR . . . .
H00G H 0.062656 0.330508 0.636217 0.078 Uiso 1 1 calc GR . . . .
C00T C 0.1241(3) 0.0850(7) 0.6154(3) 0.0525(18) Uani 1 1 d . . . . .
H00H H 0.118425 0.039746 0.584025 0.063 Uiso 1 1 calc R . . . .
H00I H 0.112889 0.024925 0.634748 0.063 Uiso 1 1 calc R . . . .
C00U C 0.3467(3) 0.0915(8) 0.7188(2) 0.0494(17) Uani 1 1 d . . . . .
H00U H 0.354712 0.040642 0.748010 0.059 Uiso 1 1 calc R . . . .
C00V C 0.2196(3) 0.4269(8) 0.6955(3) 0.0539(19) Uani 1 1 d . . . . .
H00V H 0.223998 0.456021 0.727362 0.065 Uiso 1 1 calc R . . . .
C00W C 0.4789(4) 0.2874(10) 0.7633(3) 0.072(3) Uani 1 1 d . . . . .
H00J H 0.452119 0.241333 0.770178 0.108 Uiso 1 1 calc GR . . . .
H00K H 0.499573 0.348544 0.790967 0.108 Uiso 1 1 calc GR . . . .
H00L H 0.503887 0.224004 0.760700 0.108 Uiso 1 1 calc GR . . . .
C00X C 0.1839(3) 0.1176(7) 0.6467(3) 0.0512(18) Uani 1 1 d . . . . .
H00M H 0.190503 0.156559 0.679387 0.061 Uiso 1 1 calc R . . . .
H00N H 0.206035 0.037004 0.653860 0.061 Uiso 1 1 calc R . . . .
C00Y C 0.4923(3) 0.4134(9) 0.7040(3) 0.064(2) Uani 1 1 d . . . . .
H00O H 0.519776 0.344618 0.710173 0.077 Uiso 1 1 calc R . . . .
H00P H 0.510921 0.486003 0.727757 0.077 Uiso 1 1 calc R . . . .
C00Z C 0.1227(5) 0.6608(10) 0.5091(4) 0.084(3) Uani 1 1 d . U . . .
H00R H 0.131998 0.747038 0.500288 0.101 Uiso 1 1 calc R . . . .
H00S H 0.088046 0.670047 0.510688 0.101 Uiso 1 1 calc R . . . .
C010 C 0.4715(4) 0.4614(10) 0.6520(3) 0.068(2) Uani 1 1 d . . . . .
H01A H 0.453908 0.547325 0.648973 0.082 Uiso 1 1 calc R . . . .
H01B H 0.502524 0.474253 0.644729 0.082 Uiso 1 1 calc R . . . .
C011 C 0.1153(5) 0.5649(9) 0.4692(4) 0.079(3) Uani 1 1 d . . . . .
H01C H 0.081147 0.584022 0.438004 0.095 Uiso 1 1 calc R . . . .
H01D H 0.146014 0.572006 0.461173 0.095 Uiso 1 1 calc R . . . .
C012 C 0.4172(3) 0.4617(10) 0.7218(3) 0.072(3) Uani 1 1 d . . . . .
H01E H 0.437150 0.493829 0.757128 0.087 Uiso 1 1 calc R . . . .
H01F H 0.414210 0.535642 0.699336 0.087 Uiso 1 1 calc R . . . .
C013 C 0.3911(5) -0.1315(10) 0.6207(4) 0.063(3) Uani 0.8 1 d . U P A 2
H01G H 0.425937 -0.114936 0.620916 0.095 Uiso 0.8 1 d R . P A 2
H01H H 0.397077 -0.140356 0.655566 0.095 Uiso 0.8 1 d R . P A 2
H01I H 0.375047 -0.212236 0.602006 0.095 Uiso 0.8 1 d R . P A 2
C014 C 0.5284(5) 0.4326(12) 0.5614(5) 0.100(3) Uani 1 1 d . U . . .
H014 H 0.529330 0.361853 0.541278 0.120 Uiso 1 1 calc R . . . .
C015 C 0.3651(4) 0.4272(12) 0.7125(4) 0.086(3) Uani 1 1 d . U . . .
H01J H 0.344224 0.507070 0.710686 0.103 Uiso 1 1 calc R . . . .
H01K H 0.367261 0.372821 0.740698 0.103 Uiso 1 1 calc R . . . .
C016 C 0.3005(4) -0.0394(10) 0.5876(5) 0.103(4) Uani 1 1 d D U . . .
H01L H 0.273184 -0.064466 0.552603 0.123 Uiso 1 1 d R . . . .
H01M H 0.300824 -0.104296 0.612273 0.123 Uiso 1 1 d R . . . .
C017 C 0.2660(3) 0.0571(11) 0.5852(5) 0.104(4) Uani 1 1 d D U . . .
H01N H 0.247185 0.026810 0.604378 0.125 Uiso 1 1 d R . . . .
H01O H 0.231505 0.089060 0.552048 0.125 Uiso 1 1 d R . . . .
C018 C 0.2185(5) 0.6134(11) 0.5609(6) 0.111(4) Uani 1 1 d . U . . .
H01P H 0.213826 0.585415 0.527445 0.134 Uiso 1 1 calc R . . . .
H01Q H 0.234628 0.702020 0.567587 0.134 Uiso 1 1 calc R . . . .
C019 C 0.1677(7) 0.7162(11) 0.5970(6) 0.128(5) Uani 1 1 d . U . . .
H01R H 0.131640 0.722732 0.595222 0.192 Uiso 1 1 calc GR . . . .
H01S H 0.178588 0.801922 0.590266 0.192 Uiso 1 1 calc GR . . . .
H01T H 0.194274 0.686489 0.630811 0.192 Uiso 1 1 calc GR . . . .
C01A C 0.3466(5) -0.0102(10) 0.5445(3) 0.066(3) Uani 0.8 1 d D U P A 2
H01U H 0.312907 -0.058658 0.522290 0.079 Uiso 0.8 1 d R . P A 2
H01V H 0.377007 -0.056898 0.542930 0.079 Uiso 0.8 1 d R . P A 2
C01B C 0.2542(5) 0.5310(14) 0.5967(6) 0.123(4) Uani 1 1 d . U . . .
H01W H 0.265842 0.569221 0.630655 0.147 Uiso 1 1 calc R . . . .
H01X H 0.286938 0.521503 0.591888 0.147 Uiso 1 1 calc R . . . .
C2 C 0.3766(6) 0.0548(14) 0.5362(5) 0.041(3) Uani 0.5 1 d . U P A 1
H2A H 0.339890 0.039566 0.507526 0.049 Uiso 0.5 1 d R . P A 1
H2B H 0.403200 0.047606 0.522946 0.049 Uiso 0.5 1 d R . P A 1
C5 C 0.3420(5) 0.1291(13) 0.5188(4) 0.038(3) Uani 0.5 1 d . . P A 2
H5A H 0.351030 0.121314 0.490587 0.045 Uiso 0.5 1 d R . P A 2
H5B H 0.309580 0.187674 0.506977 0.045 Uiso 0.5 1 d R . P A 2
C6 C 0.3880(15) -0.052(4) 0.5750(14) 0.053(8) Uani 0.2 1 d . U P A 1
H6A H 0.426709 -0.049205 0.601084 0.063 Uiso 0.2 1 d R . P A 1
H6B H 0.379529 -0.138955 0.558634 0.063 Uiso 0.2 1 d R . P A 1
C7 C 0.3724(16) -0.136(4) 0.6414(15) 0.056(10) Uani 0.2 1 d . U P A 1
H7A H 0.412152 -0.132339 0.661639 0.085 Uiso 0.2 1 d R . P A 1
H7B H 0.355532 -0.117839 0.663099 0.085 Uiso 0.2 1 d R . P A 1
H7C H 0.361592 -0.223419 0.626579 0.085 Uiso 0.2 1 d R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu01 O006 2.422(4) . ?
Eu01 O009 2.349(4) . ?
Eu01 O00A 2.390(4) . ?
Eu01 O00B 2.404(4) . ?
Eu01 O00C 2.346(4) . ?
Eu01 O00E 2.332(4) . ?
Eu01 N00L 2.641(5) . ?
Eu01 N00N 2.703(6) . ?
Eu02 Al03 3.4594(17) 5_666 ?
Eu02 Al04 3.3884(17) 6_665 ?
Eu02 O005 2.392(4) 6_665 ?
Eu02 O007 2.396(4) 6_665 ?
Eu02 N00F 2.662(5) 6_665 ?
Eu02 O00G 2.331(4) . ?
Eu02 O00H 2.435(4) 6_665 ?
Eu02 O00I 2.366(5) 6_665 ?
Eu02 O00K 2.320(4) 6_665 ?
Eu02 N00M 2.676(6) 6_665 ?
Al03 O007 1.880(4) 2_556 ?
Al03 O008 1.973(5) . ?
Al03 O00A 1.863(4) . ?
Al03 O00E 1.858(5) . ?
Al03 O00I 1.859(5) 2_556 ?
Al03 O1 1.918(6) . ?
Al04 O005 1.869(4) . ?
Al04 O009 1.850(5) . ?
Al04 O00C 1.865(5) . ?
Al04 O00D 1.972(5) . ?
Al04 O00J 1.943(5) . ?
Al04 O00K 1.856(5) . ?
O005 C00X 1.407(8) . ?
O006 C00Q 1.248(8) . ?
O007 C00P 1.401(7) . ?
O008 C00Q 1.266(8) . ?
O009 C017 1.391(11) . ?
O00A C010 1.420(8) . ?
O00B C00U 1.251(8) . ?
O00C C015 1.459(10) . ?
O00D C00U 1.260(8) . ?
O00E C2 1.608(14) . ?
O00E C5 1.341(12) . ?
N00F C00R 1.471(7) . ?
N00F C00S 1.467(8) . ?
N00F C00T 1.466(9) . ?
O00G C014 1.206(11) . ?
O00H C00V 1.245(8) . ?
O00I C011 1.426(9) . ?
O00J C00V 1.252(8) . ?
O00K C01B 1.465(14) . ?
N00L C00W 1.480(9) . ?
N00L C00Y 1.459(10) . ?
N00L C012 1.461(9) . ?
N00M C00Z 1.452(12) . ?
N00M C018 1.441(14) . ?
N00M C019 1.488(14) . ?
N00N C013 1.428(12) . ?
N00N C016 1.412(10) . ?
N00N C01A 1.473(10) . ?
N00N C6 1.38(4) . ?
N00N C7 1.65(5) . ?
O1 C014 1.072(10) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00P C00R 1.500(9) . ?
C00Q H00Q 0.9500 . ?
C00R H00C 0.9900 . ?
C00R H00D 0.9900 . ?
C00S H00E 0.9800 . ?
C00S H00F 0.9800 . ?
C00S H00G 0.9800 . ?
C00T H00H 0.9900 . ?
C00T H00I 0.9900 . ?
C00T C00X 1.513(9) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00J 0.9800 . ?
C00W H00K 0.9800 . ?
C00W H00L 0.9800 . ?
C00X H00M 0.9900 . ?
C00X H00N 0.9900 . ?
C00Y H00O 0.9900 . ?
C00Y H00P 0.9900 . ?
C00Y C010 1.467(12) . ?
C00Z H00R 0.9900 . ?
C00Z H00S 0.9900 . ?
C00Z C011 1.484(14) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C012 C015 1.384(12) . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9801 . ?
C013 H01I 0.9800 . ?
C014 H014 0.9500 . ?
C015 H01J 0.9900 . ?
C015 H01K 0.9900 . ?
C016 H01L 0.9955 . ?
C016 H01M 0.9900 . ?
C016 C017 1.354(8) . ?
C017 H01N 0.9899 . ?
C017 H01O 1.0567 . ?
C018 H01P 0.9900 . ?
C018 H01Q 0.9900 . ?
C018 C01B 1.359(16) . ?
C019 H01R 0.9800 . ?
C019 H01S 0.9800 . ?
C019 H01T 0.9800 . ?
C01A H01U 0.9901 . ?
C01A H01V 0.9902 . ?
C01A C5 1.597(16) . ?
C01B H01W 0.9900 . ?
C01B H01X 0.9900 . ?
C2 H2A 0.9899 . ?
C2 H2B 0.9900 . ?
C2 C6 1.52(4) . ?
C5 H5A 0.9893 . ?
C5 H5B 0.9987 . ?
C6 H6A 0.9899 . ?
C6 H6B 0.9901 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O006 Eu01 N00L 79.57(16) . . ?
O006 Eu01 N00N 76.64(15) . . ?
O009 Eu01 O006 142.95(17) . . ?
O009 Eu01 O00A 132.37(17) . . ?
O009 Eu01 O00B 78.01(16) . . ?
O009 Eu01 N00L 129.07(16) . . ?
O009 Eu01 N00N 67.21(17) . . ?
O00A Eu01 O006 76.37(15) . . ?
O00A Eu01 O00B 144.84(14) . . ?
O00A Eu01 N00L 67.22(16) . . ?
O00A Eu01 N00N 126.39(16) . . ?
O00B Eu01 O006 86.64(14) . . ?
O00B Eu01 N00L 79.68(16) . . ?
O00B Eu01 N00N 77.34(18) . . ?
O00C Eu01 O006 145.25(14) . . ?
O00C Eu01 O009 63.07(15) . . ?
O00C Eu01 O00A 99.90(16) . . ?
O00C Eu01 O00B 76.95(17) . . ?
O00C Eu01 N00L 67.56(16) . . ?
O00C Eu01 N00N 127.47(16) . . ?
O00E Eu01 O006 80.39(16) . . ?
O00E Eu01 O009 92.90(15) . . ?
O00E Eu01 O00A 62.71(15) . . ?
O00E Eu01 O00B 144.61(18) . . ?
O00E Eu01 O00C 129.24(18) . . ?
O00E Eu01 N00L 129.07(16) . . ?
O00E Eu01 N00N 67.70(19) . . ?
N00L Eu01 N00N 147.64(18) . . ?
Al04 Eu02 Al03 122.50(4) 6_665 5_666 ?
O005 Eu02 Al03 113.63(11) 6_665 5_666 ?
O005 Eu02 Al04 32.26(10) 6_665 6_665 ?
O005 Eu02 O007 97.72(14) 6_665 6_665 ?
O005 Eu02 N00F 67.64(14) 6_665 6_665 ?
O005 Eu02 O00H 75.39(15) 6_665 6_665 ?
O005 Eu02 N00M 127.28(18) 6_665 6_665 ?
O007 Eu02 Al03 31.24(10) 6_665 5_666 ?
O007 Eu02 Al04 122.03(11) 6_665 6_665 ?
O007 Eu02 N00F 66.16(13) 6_665 6_665 ?
O007 Eu02 O00H 146.27(14) 6_665 6_665 ?
O007 Eu02 N00M 124.45(18) 6_665 6_665 ?
N00F Eu02 Al03 97.29(10) 6_665 5_666 ?
N00F Eu02 Al04 97.78(11) 6_665 6_665 ?
N00F Eu02 N00M 153.55(19) 6_665 6_665 ?
O00G Eu02 Al03 92.21(12) . 5_666 ?
O00G Eu02 Al04 145.22(12) . 6_665 ?
O00G Eu02 O005 138.77(15) . 6_665 ?
O00G Eu02 O007 88.26(16) . 6_665 ?
O00G Eu02 N00F 78.05(17) . 6_665 ?
O00G Eu02 O00H 77.32(16) . 6_665 ?
O00G Eu02 O00I 91.08(18) . 6_665 ?
O00G Eu02 N00M 78.2(2) . 6_665 ?
O00H Eu02 Al03 169.53(11) 6_665 5_666 ?
O00H Eu02 Al04 67.95(11) 6_665 6_665 ?
O00H Eu02 N00F 80.97(15) 6_665 6_665 ?
O00H Eu02 N00M 82.6(2) 6_665 6_665 ?
O00I Eu02 Al03 30.47(12) 6_665 5_666 ?
O00I Eu02 Al04 117.26(14) 6_665 6_665 ?
O00I Eu02 O005 127.56(17) 6_665 6_665 ?
O00I Eu02 O007 61.51(14) 6_665 6_665 ?
O00I Eu02 N00F 126.77(15) 6_665 6_665 ?
O00I Eu02 O00H 147.42(17) 6_665 6_665 ?
O00I Eu02 N00M 65.14(19) 6_665 6_665 ?
O00K Eu02 Al03 109.83(14) 6_665 5_666 ?
O00K Eu02 Al04 31.40(12) 6_665 6_665 ?
O00K Eu02 O005 62.29(15) 6_665 6_665 ?
O00K Eu02 O007 127.85(17) 6_665 6_665 ?
O00K Eu02 N00F 129.16(15) 6_665 6_665 ?
O00K Eu02 O00G 139.59(19) 6_665 . ?
O00K Eu02 O00H 78.75(17) 6_665 6_665 ?
O00K Eu02 O00I 91.91(18) 6_665 6_665 ?
O00K Eu02 N00M 66.76(19) 6_665 6_665 ?
N00M Eu02 Al03 95.12(16) 6_665 5_666 ?
N00M Eu02 Al04 95.06(16) 6_665 6_665 ?
O007 Al03 Eu02 41.37(12) 2_556 5_666 ?
O007 Al03 O008 91.95(19) 2_556 . ?
O007 Al03 O1 91.6(2) 2_556 . ?
O008 Al03 Eu02 133.30(14) . 5_666 ?
O00A Al03 Eu02 135.18(16) . 5_666 ?
O00A Al03 O007 175.8(2) . 2_556 ?
O00A Al03 O008 91.5(2) . . ?
O00A Al03 O1 91.2(2) . . ?
O00E Al03 Eu02 94.09(14) . 5_666 ?
O00E Al03 O007 94.9(2) . 2_556 ?
O00E Al03 O008 90.3(2) . . ?
O00E Al03 O00A 82.67(19) . . ?
O00E Al03 O00I 97.0(3) . 2_556 ?
O00E Al03 O1 171.9(2) . . ?
O00I Al03 Eu02 40.18(14) 2_556 5_666 ?
O00I Al03 O007 81.27(19) 2_556 2_556 ?
O00I Al03 O008 170.5(2) 2_556 . ?
O00I Al03 O00A 95.6(2) 2_556 . ?
O00I Al03 O1 88.8(3) 2_556 . ?
O1 Al03 Eu02 93.9(2) . 5_666 ?
O1 Al03 O008 84.6(3) . . ?
O005 Al04 Eu02 43.08(13) . 6_565 ?
O005 Al04 O00D 92.3(2) . . ?
O005 Al04 O00J 90.3(2) . . ?
O009 Al04 Eu02 109.53(14) . 6_565 ?
O009 Al04 O005 97.2(2) . . ?
O009 Al04 O00C 82.8(2) . . ?
O009 Al04 O00D 89.0(2) . . ?
O009 Al04 O00J 167.8(2) . . ?
O009 Al04 O00K 97.3(2) . . ?
O00C Al04 Eu02 134.15(18) . 6_565 ?
O00C Al04 O005 177.0(2) . . ?
O00C Al04 O00D 90.6(2) . . ?
O00C Al04 O00J 90.3(2) . . ?
O00D Al04 Eu02 132.07(15) . 6_565 ?
O00J Al04 Eu02 82.45(15) . 6_565 ?
O00J Al04 O00D 81.1(2) . . ?
O00K Al04 Eu02 40.65(14) . 6_565 ?
O00K Al04 O005 81.8(2) . . ?
O00K Al04 O00C 95.3(2) . . ?
O00K Al04 O00D 171.9(2) . . ?
O00K Al04 O00J 93.3(3) . . ?
Al04 O005 Eu02 104.66(19) . 6_565 ?
C00X O005 Eu02 120.7(4) . 6_565 ?
C00X O005 Al04 124.5(4) . . ?
C00Q O006 Eu01 128.2(4) . . ?
Al03 O007 Eu02 107.40(18) 2_556 6_565 ?
C00P O007 Eu02 124.4(3) . 6_565 ?
C00P O007 Al03 127.2(3) . 2_556 ?
C00Q O008 Al03 132.0(4) . . ?
Al04 O009 Eu01 106.12(19) . . ?
C017 O009 Eu01 123.9(4) . . ?
C017 O009 Al04 121.5(5) . . ?
Al03 O00A Eu01 104.46(19) . . ?
C010 O00A Eu01 122.1(4) . . ?
C010 O00A Al03 128.3(4) . . ?
C00U O00B Eu01 128.8(4) . . ?
Al04 O00C Eu01 105.8(2) . . ?
C015 O00C Eu01 121.2(4) . . ?
C015 O00C Al04 123.0(5) . . ?
C00U O00D Al04 131.9(5) . . ?
Al03 O00E Eu01 106.90(18) . . ?
C2 O00E Eu01 115.4(6) . . ?
C2 O00E Al03 116.4(6) . . ?
C5 O00E Eu01 124.3(6) . . ?
C5 O00E Al03 128.8(6) . . ?
C00R N00F Eu02 106.0(3) . 6_565 ?
C00S N00F Eu02 113.8(4) . 6_565 ?
C00S N00F C00R 108.6(5) . . ?
C00T N00F Eu02 106.2(4) . 6_565 ?
C00T N00F C00R 111.2(5) . . ?
C00T N00F C00S 110.9(6) . . ?
C014 O00G Eu02 170.5(7) . . ?
C00V O00H Eu02 129.5(4) . 6_565 ?
Al03 O00I Eu02 109.3(2) 2_556 6_565 ?
C011 O00I Eu02 124.8(5) . 6_565 ?
C011 O00I Al03 122.1(5) . 2_556 ?
C00V O00J Al04 131.8(5) . . ?
Al04 O00K Eu02 107.9(2) . 6_565 ?
C01B O00K Eu02 121.0(6) . 6_565 ?
C01B O00K Al04 120.3(6) . . ?
C00W N00L Eu01 114.4(5) . . ?
C00Y N00L Eu01 107.6(4) . . ?
C00Y N00L C00W 106.8(6) . . ?
C00Y N00L C012 112.8(7) . . ?
C012 N00L Eu01 107.4(4) . . ?
C012 N00L C00W 108.1(6) . . ?
C00Z N00M Eu02 104.7(5) . 6_565 ?
C00Z N00M C019 108.6(9) . . ?
C018 N00M Eu02 106.7(5) . 6_565 ?
C018 N00M C00Z 113.4(9) . . ?
C018 N00M C019 108.9(10) . . ?
C019 N00M Eu02 114.6(6) . 6_565 ?
C013 N00N Eu01 118.6(5) . . ?
C013 N00N C01A 109.5(7) . . ?
C016 N00N Eu01 104.8(5) . . ?
C016 N00N C013 117.0(8) . . ?
C016 N00N C01A 100.7(9) . . ?
C016 N00N C7 88.1(16) . . ?
C01A N00N Eu01 104.0(5) . . ?
C6 N00N Eu01 105.2(17) . . ?
C6 N00N C016 141.1(17) . . ?
C6 N00N C7 104(2) . . ?
C7 N00N Eu01 110.9(14) . . ?
C014 O1 Al03 148.5(8) . . ?
O007 C00P H00A 109.5 . . ?
O007 C00P H00B 109.5 . . ?
O007 C00P C00R 110.8(5) . . ?
H00A C00P H00B 108.1 . . ?
C00R C00P H00A 109.5 . . ?
C00R C00P H00B 109.5 . . ?
O006 C00Q O008 128.2(6) . . ?
O006 C00Q H00Q 115.9 . . ?
O008 C00Q H00Q 115.9 . . ?
N00F C00R C00P 112.8(5) . . ?
N00F C00R H00C 109.0 . . ?
N00F C00R H00D 109.0 . . ?
C00P C00R H00C 109.0 . . ?
C00P C00R H00D 109.0 . . ?
H00C C00R H00D 107.8 . . ?
N00F C00S H00E 109.5 . . ?
N00F C00S H00F 109.5 . . ?
N00F C00S H00G 109.5 . . ?
H00E C00S H00F 109.5 . . ?
H00E C00S H00G 109.5 . . ?
H00F C00S H00G 109.5 . . ?
N00F C00T H00H 109.3 . . ?
N00F C00T H00I 109.3 . . ?
N00F C00T C00X 111.7(6) . . ?
H00H C00T H00I 107.9 . . ?
C00X C00T H00H 109.3 . . ?
C00X C00T H00I 109.3 . . ?
O00B C00U O00D 128.0(6) . . ?
O00B C00U H00U 116.0 . . ?
O00D C00U H00U 116.0 . . ?
O00H C00V O00J 128.0(6) . . ?
O00H C00V H00V 116.0 . . ?
O00J C00V H00V 116.0 . . ?
N00L C00W H00J 109.5 . . ?
N00L C00W H00K 109.5 . . ?
N00L C00W H00L 109.5 . . ?
H00J C00W H00K 109.5 . . ?
H00J C00W H00L 109.5 . . ?
H00K C00W H00L 109.5 . . ?
O005 C00X C00T 108.9(5) . . ?
O005 C00X H00M 109.9 . . ?
O005 C00X H00N 109.9 . . ?
C00T C00X H00M 109.9 . . ?
C00T C00X H00N 109.9 . . ?
H00M C00X H00N 108.3 . . ?
N00L C00Y H00O 108.7 . . ?
N00L C00Y H00P 108.7 . . ?
N00L C00Y C010 114.0(7) . . ?
H00O C00Y H00P 107.6 . . ?
C010 C00Y H00O 108.7 . . ?
C010 C00Y H00P 108.7 . . ?
N00M C00Z H00R 109.3 . . ?
N00M C00Z H00S 109.3 . . ?
N00M C00Z C011 111.7(8) . . ?
H00R C00Z H00S 108.0 . . ?
C011 C00Z H00R 109.3 . . ?
C011 C00Z H00S 109.3 . . ?
O00A C010 C00Y 112.7(7) . . ?
O00A C010 H01A 109.1 . . ?
O00A C010 H01B 109.1 . . ?
C00Y C010 H01A 109.1 . . ?
C00Y C010 H01B 109.1 . . ?
H01A C010 H01B 107.8 . . ?
O00I C011 C00Z 110.0(7) . . ?
O00I C011 H01C 109.7 . . ?
O00I C011 H01D 109.7 . . ?
C00Z C011 H01C 109.7 . . ?
C00Z C011 H01D 109.7 . . ?
H01C C011 H01D 108.2 . . ?
N00L C012 H01E 108.0 . . ?
N00L C012 H01F 108.0 . . ?
H01E C012 H01F 107.3 . . ?
C015 C012 N00L 117.1(8) . . ?
C015 C012 H01E 108.0 . . ?
C015 C012 H01F 108.0 . . ?
N00N C013 H01G 109.4 . . ?
N00N C013 H01H 109.5 . . ?
N00N C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
O00G C014 H014 106.6 . . ?
O1 C014 O00G 146.8(12) . . ?
O1 C014 H014 106.6 . . ?
O00C C015 H01J 109.4 . . ?
O00C C015 H01K 109.4 . . ?
C012 C015 O00C 111.2(7) . . ?
C012 C015 H01J 109.4 . . ?
C012 C015 H01K 109.4 . . ?
H01J C015 H01K 108.0 . . ?
N00N C016 H01L 116.6 . . ?
N00N C016 H01M 106.9 . . ?
H01L C016 H01M 110.3 . . ?
C017 C016 N00N 126.9(9) . . ?
C017 C016 H01L 87.8 . . ?
C017 C016 H01M 106.8 . . ?
O009 C017 H01N 108.1 . . ?
O009 C017 H01O 100.6 . . ?
C016 C017 O009 114.9(7) . . ?
C016 C017 H01N 107.1 . . ?
C016 C017 H01O 125.7 . . ?
H01N C017 H01O 98.5 . . ?
N00M C018 H01P 108.5 . . ?
N00M C018 H01Q 108.5 . . ?
H01P C018 H01Q 107.5 . . ?
C01B C018 N00M 115.2(11) . . ?
C01B C018 H01P 108.5 . . ?
C01B C018 H01Q 108.5 . . ?
N00M C019 H01R 109.5 . . ?
N00M C019 H01S 109.5 . . ?
N00M C019 H01T 109.5 . . ?
H01R C019 H01S 109.5 . . ?
H01R C019 H01T 109.5 . . ?
H01S C019 H01T 109.5 . . ?
N00N C01A H01U 106.7 . . ?
N00N C01A H01V 106.7 . . ?
N00N C01A C5 122.6(8) . . ?
H01U C01A H01V 106.6 . . ?
C5 C01A H01U 106.7 . . ?
C5 C01A H01V 106.6 . . ?
O00K C01B H01W 109.1 . . ?
O00K C01B H01X 109.1 . . ?
C018 C01B O00K 112.3(10) . . ?
C018 C01B H01W 109.1 . . ?
C018 C01B H01X 109.1 . . ?
H01W C01B H01X 107.9 . . ?
O00E C2 H2A 108.7 . . ?
O00E C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C6 C2 O00E 114.8(16) . . ?
C6 C2 H2A 108.0 . . ?
C6 C2 H2B 109.0 . . ?
O00E C5 C01A 103.0(8) . . ?
O00E C5 H5A 111.6 . . ?
O00E C5 H5B 100.3 . . ?
C01A C5 H5A 110.0 . . ?
C01A C5 H5B 124.2 . . ?
H5A C5 H5B 107.1 . . ?
N00N C6 C2 106(3) . . ?
N00N C6 H6A 110.0 . . ?
N00N C6 H6B 110.8 . . ?
C2 C6 H6A 110.1 . . ?
C2 C6 H6B 110.8 . . ?
H6A C6 H6B 109.5 . . ?
N00N C7 H7A 107.0 . . ?
N00N C7 H7B 110.8 . . ?
N00N C7 H7C 110.6 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu01 O006 C00Q O008 -0.4(10) . . . . ?
Eu01 O009 C017 C016 4.1(16) . . . . ?
Eu01 O00A C010 C00Y 21.6(10) . . . . ?
Eu01 O00B C00U O00D 3.5(12) . . . . ?
Eu01 O00C C015 C012 32.8(12) . . . . ?
Eu01 O00E C2 C6 -10.2(19) . . . . ?
Eu01 O00E C5 C01A -50.6(11) . . . . ?
Eu01 N00L C00Y C010 42.8(9) . . . . ?
Eu01 N00L C012 C015 36.5(10) . . . . ?
Eu01 N00N C016 C017 17.6(16) . . . . ?
Eu01 N00N C01A C5 -13.9(11) . . . . ?
Eu01 N00N C6 C2 -59(2) . . . . ?
Eu02 Al03 O00A Eu01 103.0(2) 5_666 . . . ?
Eu02 Al03 O00A C010 -102.3(7) 5_666 . . . ?
Eu02 Al03 O00E Eu01 -150.13(19) 5_666 . . . ?
Eu02 Al03 O00E C2 79.2(6) 5_666 . . . ?
Eu02 Al03 O00E C5 27.8(9) 5_666 . . . ?
Eu02 Al04 O005 C00X -145.1(6) 6_565 . . . ?
Eu02 Al04 O009 Eu01 146.87(14) 6_565 . . . ?
Eu02 Al04 O009 C017 -64.0(7) 6_565 . . . ?
Eu02 Al04 O00C Eu01 -122.71(17) 6_565 . . . ?
Eu02 Al04 O00C C015 91.7(7) 6_565 . . . ?
Eu02 Al04 O00K C01B 144.8(9) 6_565 . . . ?
Eu02 O005 C00X C00T 38.7(8) 6_565 . . . ?
Eu02 O007 C00P C00R 17.9(8) 6_565 . . . ?
Eu02 N00F C00R C00P 48.1(7) 6_565 . . . ?
Eu02 N00F C00T C00X 45.5(7) 6_565 . . . ?
Eu02 O00H C00V O00J 6.5(13) 6_565 . . . ?
Eu02 O00I C011 C00Z -13.6(12) 6_565 . . . ?
Eu02 O00K C01B C018 -33.3(17) 6_565 . . . ?
Eu02 N00M C00Z C011 -53.0(9) 6_565 . . . ?
Eu02 N00M C018 C01B -40.2(15) 6_565 . . . ?
Al03 O007 C00P C00R -149.5(5) 2_556 . . . ?
Al03 O008 C00Q O006 9.6(11) . . . . ?
Al03 O00A C010 C00Y -129.2(6) . . . . ?
Al03 O00E C2 C6 116.4(18) . . . . ?
Al03 O00E C5 C01A 131.8(7) . . . . ?
Al03 O00I C011 C00Z 142.4(7) 2_556 . . . ?
Al03 O1 C014 O00G -179.1(14) . . . . ?
Al04 O005 C00X C00T 178.6(5) . . . . ?
Al04 O009 C017 C016 -139.5(10) . . . . ?
Al04 O00C C015 C012 173.3(7) . . . . ?
Al04 O00D C00U O00B -8.3(13) . . . . ?
Al04 O00J C00V O00H -8.5(14) . . . . ?
Al04 O00K C01B C018 -173.5(11) . . . . ?
O005 Al04 O009 Eu01 -170.6(2) . . . . ?
O005 Al04 O009 C017 -21.4(7) . . . . ?
O005 Al04 O00K Eu02 15.4(2) . . . 6_565 ?
O005 Al04 O00K C01B 160.2(9) . . . . ?
O007 Al03 O00E Eu01 168.4(2) 2_556 . . . ?
O007 Al03 O00E C2 37.7(6) 2_556 . . . ?
O007 Al03 O00E C5 -13.7(9) 2_556 . . . ?
O007 C00P C00R N00F -45.8(8) . . . . ?
O008 Al03 O00A Eu01 -75.6(2) . . . . ?
O008 Al03 O00A C010 79.2(7) . . . . ?
O008 Al03 O00E Eu01 76.4(2) . . . . ?
O008 Al03 O00E C2 -54.3(6) . . . . ?
O008 Al03 O00E C5 -105.7(9) . . . . ?
O009 Al04 O005 Eu02 -111.0(2) . . . 6_565 ?
O009 Al04 O005 C00X 103.9(5) . . . . ?
O009 Al04 O00C Eu01 -12.4(2) . . . . ?
O009 Al04 O00C C015 -158.0(7) . . . . ?
O009 Al04 O00K Eu02 111.6(3) . . . 6_565 ?
O009 Al04 O00K C01B -103.6(9) . . . . ?
O00A Al03 O00E Eu01 -15.1(2) . . . . ?
O00A Al03 O00E C2 -145.7(6) . . . . ?
O00A Al03 O00E C5 162.8(9) . . . . ?
O00C Al04 O009 Eu01 12.5(2) . . . . ?
O00C Al04 O009 C017 161.6(7) . . . . ?
O00C Al04 O00K Eu02 -165.0(2) . . . 6_565 ?
O00C Al04 O00K C01B -20.2(9) . . . . ?
O00D Al04 O005 Eu02 159.7(2) . . . 6_565 ?
O00D Al04 O005 C00X 14.6(5) . . . . ?
O00D Al04 O009 Eu01 -78.3(2) . . . . ?
O00D Al04 O009 C017 70.8(7) . . . . ?
O00D Al04 O00C Eu01 76.4(2) . . . . ?
O00D Al04 O00C C015 -69.2(7) . . . . ?
O00E Al03 O00A Eu01 14.5(2) . . . . ?
O00E Al03 O00A C010 169.3(7) . . . . ?
O00E C2 C6 N00N 50(3) . . . . ?
N00F C00T C00X O005 -57.0(8) . . . . ?
O00I Al03 O00A Eu01 110.8(2) 2_556 . . . ?
O00I Al03 O00A C010 -94.4(7) 2_556 . . . ?
O00I Al03 O00E Eu01 -109.9(2) 2_556 . . . ?
O00I Al03 O00E C2 119.5(6) 2_556 . . . ?
O00I Al03 O00E C5 68.1(9) 2_556 . . . ?
O00J Al04 O005 Eu02 78.6(2) . . . 6_565 ?
O00J Al04 O005 C00X -66.5(6) . . . . ?
O00J Al04 O009 Eu01 -43.3(14) . . . . ?
O00J Al04 O009 C017 105.8(13) . . . . ?
O00J Al04 O00C Eu01 157.5(2) . . . . ?
O00J Al04 O00C C015 11.9(7) . . . . ?
O00J Al04 O00K Eu02 -74.4(3) . . . 6_565 ?
O00J Al04 O00K C01B 70.4(9) . . . . ?
O00K Al04 O005 Eu02 -14.7(2) . . . 6_565 ?
O00K Al04 O005 C00X -159.7(6) . . . . ?
O00K Al04 O009 Eu01 106.9(2) . . . . ?
O00K Al04 O009 C017 -104.0(7) . . . . ?
O00K Al04 O00C Eu01 -109.1(3) . . . . ?
O00K Al04 O00C C015 105.3(7) . . . . ?
N00L C00Y C010 O00A -44.3(11) . . . . ?
N00L C012 C015 O00C -46.4(13) . . . . ?
N00M C00Z C011 O00I 46.9(12) . . . . ?
N00M C018 C01B O00K 49.8(19) . . . . ?
N00N C016 C017 O009 -16(2) . . . . ?
N00N C01A C5 O00E 38.8(14) . . . . ?
O1 Al03 O00A Eu01 -160.2(3) . . . . ?
O1 Al03 O00A C010 -5.5(7) . . . . ?
C00R N00F C00T C00X 160.4(6) . . . . ?
C00S N00F C00R C00P 170.7(6) . . . . ?
C00S N00F C00T C00X -78.6(7) . . . . ?
C00T N00F C00R C00P -67.0(7) . . . . ?
C00W N00L C00Y C010 166.0(8) . . . . ?
C00W N00L C012 C015 -87.3(9) . . . . ?
C00Y N00L C012 C015 154.9(9) . . . . ?
C00Z N00M C018 C01B -155.0(12) . . . . ?
C012 N00L C00Y C010 -75.5(9) . . . . ?
C013 N00N C016 C017 151.3(13) . . . . ?
C013 N00N C01A C5 -141.7(10) . . . . ?
C016 N00N C01A C5 94.4(11) . . . . ?
C016 N00N C6 C2 80(3) . . . . ?
C018 N00M C00Z C011 62.9(11) . . . . ?
C019 N00M C00Z C011 -175.8(9) . . . . ?
C019 N00M C018 C01B 84.0(14) . . . . ?
C01A N00N C016 C017 -90.1(15) . . . . ?
C6 N00N C016 C017 -122(3) . . . . ?
C7 N00N C016 C017 129(2) . . . . ?
C7 N00N C6 C2 -176(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.750 0.750 229.6 33.7 '2 NH6'
2 0.250 0.750 0.250 229.6 33.7 '2 NH6'
3 0.250 0.154 1.000 37.6 3.3 '0.2 COH'
4 0.250 0.346 0.500 37.6 3.4 '0.2 COH'
5 0.750 0.250 0.250 229.6 33.7 '2 NH6'
6 0.750 0.250 0.750 229.6 33.7 '2 NH6'
7 0.750 0.654 0.500 37.6 3.3 '0.2 COH'
8 0.750 0.846 0.000 37.6 3.4 '0.2 COH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.375
_oxdiff_exptl_absorpt_empirical_full_min 0.308
####################################################################### 
# 
# 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-195-Dy
_database_code_depnum_ccdc_archive 'CCDC 2335744'
loop_
_audit_author_name
_audit_author_address
'Qian-ru Sun'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-06-04 deposited with the CCDC.	2024-06-26 downloaded from the CCDC.
;
_audit_creation_date             2024-06-03
_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        ?
_chemical_formula_moiety         '0.5(C96 H192 Al8 Dy8 N16 O64), C3 H7 N O'
_chemical_formula_sum            'C51 H103 Al4 Dy4 N9 O33'
_chemical_formula_weight         2128.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al Dy C H O N'
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'
Dy Dy -5.8843 12.3930 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   29.1901(9)
_cell_length_b                   10.2991(3)
_cell_length_c                   27.6382(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.946(2)
_cell_angle_gamma                90
_cell_volume                     8207.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    262(2)
_cell_measurement_theta_max      55.5770
_cell_measurement_theta_min      2.6880
_shelx_estimated_absorpt_T_max   0.441
_shelx_estimated_absorpt_T_min   0.245
_exptl_absorpt_coefficient_mu    19.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22955
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        52.923
_diffrn_reflns_theta_max         52.923
_diffrn_reflns_theta_min         2.665
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      262(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  28.00   0.50    0.17    --   -1.17 -99.00  90.00   70
  2  ω     -8.00  28.00   0.50    0.17    --   -1.17 -99.00  30.00   72
  3  ω     -5.00  21.00   0.50    0.17    --   -1.17 -99.00 -60.00   52
  4  ω     92.00 117.00   0.50    0.68    --   67.97 104.00 -57.00   50
  5  ω     88.00 139.00   0.50    0.68    --   67.97 125.00-120.00  102
  6  ω     53.00 128.00   0.50    0.68    --   67.97  57.00 -60.00  150
  7  ω     45.00 139.00   0.50    0.68    --   67.97  57.00 -90.00  188
  8  ω     32.00  86.00   0.50    0.68    --   67.97-104.00-159.00  108
  9  ω      3.00  45.00   0.50    0.68    --   67.97 -38.00 120.00   84
 10  ω     47.00  73.00   0.50    0.17    --   -1.17  57.00-150.00   52
 11  ω    -21.00  15.00   0.50    0.17    --   -1.17  57.00-150.00   72
 12  ω   -103.00 -13.00   0.50    0.68    --  -70.31 104.00 -57.00  180
 13  ω    -70.00 -23.00   0.50    0.68    --  -70.31  38.00-120.00   94
 14  ω   -119.00 -92.00   0.50    0.68    --  -70.31-104.00-159.00   54
 15  ω   -126.00-100.00   0.50    0.68    --  -70.31 -99.00 -90.00   52
 16  ω   -143.00-105.00   0.50    0.68    --  -70.31 -99.00  60.00   76
 17  ω   -146.00 -88.00   0.50    0.68    --  -70.31 -99.00  90.00  116
;
_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      -0.0277702000
_diffrn_orient_matrix_UB_12      0.0389150000
_diffrn_orient_matrix_UB_13      0.0314870000
_diffrn_orient_matrix_UB_21      0.0186944000
_diffrn_orient_matrix_UB_22      0.1188646000
_diffrn_orient_matrix_UB_23      0.0009801000
_diffrn_orient_matrix_UB_31      -0.0322030000
_diffrn_orient_matrix_UB_32      0.0355451000
_diffrn_orient_matrix_UB_33      -0.0375921000
_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                5323
_reflns_number_total             7185
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     53.78
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_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    ?
_refine_diff_density_max         2.053
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7185
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      0.931
_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)+(0.1421P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-O2
 1.4 with sigma of 0.01
3. Restrained planarity
 C2, N1, C3, C10
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O007) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(N1) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C017) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O00B, O00D, N00O, C00Z, H00T, H00U, C013, H01E, C019, H01M, H01N, C01B, H01R,
 H01S, C01D, H01W, H01X, H01Y, N1, C3, H3A, H3B, H3C, C10, H10A, H10B, H10C, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: N1(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C2(0.5) H2(0.5) O2(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00R(H00C,H00D), C00T(H00E,H00F), C00U(H00G,H00H), C00V(H00I,
 H00J), C00X(H00N,H00O), C00Y(H00P,H00R), C00Z(H00T,H00U), C011(H01A,H01B),
 C012(H01C,H01D), C013(H01E,H01F), C015(H01G,H01H), C016(H01I,H01J), C017(H01K,
 H01L), C019(H01M,H01N), C01B(H01R,H01S)
7.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00S(H00S), C010(H010), C014(H014), C2(H2)
7.c Idealised Me refined as rotating group:
 C00W(H00K,H00L,H00M), C01A(H01O,H01P,H01Q), C01C(H01T,H01U,H01V), C01D(H01W,
 H01X,H01Y), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C)
;
_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
Dy01 Dy 0.31420(2) 0.62800(5) 0.36335(2) 0.03898(19) Uani 1 1 d . . . . .
Dy02 Dy 0.12313(2) 0.47685(5) 0.41257(2) 0.0464(2) Uani 1 1 d . . . . .
Al03 Al 0.37832(10) 0.5358(3) 0.46919(9) 0.0457(7) Uani 1 1 d . . . . .
Al04 Al 0.19828(10) 0.5703(3) 0.33963(9) 0.0440(7) Uani 1 1 d . . . . .
O05 O 0.3588(2) 0.4599(6) 0.4080(2) 0.0455(16) Uani 1 1 d . . . . .
O006 O 0.2532(2) 0.4994(6) 0.3237(2) 0.0452(16) Uani 1 1 d . . . . .
O007 O 0.3940(3) 0.6206(7) 0.5291(2) 0.0517(17) Uani 1 1 d . U . . .
O008 O 0.1530(2) 0.4275(7) 0.4931(2) 0.0500(16) Uani 1 1 d . . . . .
O009 O 0.2393(2) 0.6926(6) 0.3706(2) 0.0474(16) Uani 1 1 d . . . . .
O00A O 0.3292(2) 0.6435(7) 0.4461(2) 0.0503(17) Uani 1 1 d . . . . .
O00B O 0.3557(2) 0.6364(7) 0.6402(2) 0.0506(16) Uani 1 1 d . U . . .
O00C O 0.3916(3) 0.7007(7) 0.3665(2) 0.0559(18) Uani 1 1 d . . . . .
O00D O 0.4404(3) 0.3672(8) 0.5623(3) 0.063(2) Uani 1 1 d . U . . .
O00E O 0.1887(3) 0.7588(8) 0.2090(2) 0.061(2) Uani 1 1 d . . . . .
O00F O 0.1958(3) 0.4654(8) 0.3934(2) 0.058(2) Uani 1 1 d . . . . .
O00G O 0.1609(3) 0.4430(8) 0.2962(2) 0.063(2) Uani 1 1 d . . . . .
O00H O 0.4324(3) 0.4185(9) 0.4831(2) 0.063(2) Uani 1 1 d . . . . .
O00I O 0.4241(3) 0.6412(9) 0.4426(3) 0.071(2) Uani 1 1 d . . . . .
N00J N 0.3428(3) 0.4520(9) 0.3050(3) 0.050(2) Uani 1 1 d . . . . .
O00K O 0.1023(3) 0.3815(8) 0.3343(3) 0.069(2) Uani 1 1 d . . . . .
N00L N 0.3092(4) 0.8739(8) 0.3965(4) 0.065(3) Uani 1 1 d . . . . .
O00M O 0.1894(3) 0.6847(9) 0.2832(3) 0.069(2) Uani 1 1 d . . . . .
N00N N 0.1577(4) 0.2336(9) 0.4234(3) 0.065(3) Uani 1 1 d . . . . .
N00O N 0.4476(4) 0.6273(11) 0.6223(3) 0.073(2) Uani 1 1 d . U . . .
C00P C 0.2591(4) 0.4008(11) 0.2913(4) 0.056(3) Uani 1 1 d . . . . .
H00A H 0.232131 0.396408 0.266005 0.067 Uiso 1 1 calc R . . . .
H00B H 0.261844 0.318508 0.308580 0.067 Uiso 1 1 calc R . . . .
C00Q C 0.1252(4) 0.3837(12) 0.2998(4) 0.064(3) Uani 1 1 d . . . . .
H00Q H 0.113573 0.332873 0.272841 0.077 Uiso 1 1 calc R . . . .
C00R C 0.3859(4) 0.3768(12) 0.3831(4) 0.064(3) Uani 1 1 d . . . . .
H00C H 0.394621 0.299982 0.402646 0.076 Uiso 1 1 calc R . . . .
H00D H 0.413966 0.421134 0.377687 0.076 Uiso 1 1 calc R . . . .
C00S C 0.4526(4) 0.3670(13) 0.5210(4) 0.068(4) Uani 1 1 d . . . . .
H00S H 0.479933 0.323159 0.518384 0.082 Uiso 1 1 calc R . . . .
C00T C 0.3007(4) 0.4221(13) 0.2686(4) 0.063(3) Uani 1 1 d . . . . .
H00E H 0.294957 0.493503 0.245559 0.075 Uiso 1 1 calc R . . . .
H00F H 0.306555 0.345042 0.250355 0.075 Uiso 1 1 calc R . . . .
C00U C 0.3583(5) 0.3390(12) 0.3353(4) 0.068(3) Uani 1 1 d . . . . .
H00G H 0.377039 0.283700 0.317718 0.082 Uiso 1 1 calc R . . . .
H00H H 0.331471 0.289302 0.341152 0.082 Uiso 1 1 calc R . . . .
C00V C 0.2263(4) 0.8198(12) 0.3822(4) 0.067(3) Uani 1 1 d . . . . .
H00I H 0.221361 0.822505 0.416094 0.080 Uiso 1 1 calc R . . . .
H00J H 0.197265 0.842244 0.361775 0.080 Uiso 1 1 calc R . . . .
C00W C 0.3793(5) 0.4949(14) 0.2792(5) 0.075(4) Uani 1 1 d . . . . .
H00K H 0.373514 0.582823 0.268447 0.112 Uiso 1 1 calc GR . . . .
H00L H 0.380404 0.439940 0.251392 0.112 Uiso 1 1 calc GR . . . .
H00M H 0.408484 0.490615 0.300753 0.112 Uiso 1 1 calc GR . . . .
C00X C 0.2620(5) 0.9162(12) 0.3747(5) 0.069(3) Uani 1 1 d . . . . .
H00N H 0.255074 0.998192 0.389254 0.083 Uiso 1 1 calc R . . . .
H00O H 0.261140 0.930249 0.339860 0.083 Uiso 1 1 calc R . . . .
C00Y C 0.1688(5) 0.3034(13) 0.5085(4) 0.079(4) Uani 1 1 d . . . . .
H00P H 0.157567 0.282988 0.538916 0.095 Uiso 1 1 calc R . . . .
H00R H 0.202375 0.304287 0.515230 0.095 Uiso 1 1 calc R . . . .
C00Z C 0.3904(5) 0.7090(17) 0.6706(5) 0.090(4) Uani 1 1 d . U . . .
H00T H 0.377691 0.793548 0.676587 0.108 Uiso 1 1 calc R U . . .
H00U H 0.397586 0.665198 0.701922 0.108 Uiso 1 1 calc R U . . .
C010 C 0.4227(4) 0.6942(13) 0.4008(5) 0.071(4) Uani 1 1 d . . . . .
H010 H 0.450074 0.734475 0.395777 0.086 Uiso 1 1 calc R . . . .
C011 C 0.3073(5) 0.7425(13) 0.4700(4) 0.072(4) Uani 1 1 d . . . . .
H01A H 0.318615 0.740888 0.504940 0.087 Uiso 1 1 calc R . . . .
H01B H 0.274011 0.728560 0.465158 0.087 Uiso 1 1 calc R . . . .
C012 C 0.3176(6) 0.8665(13) 0.4497(5) 0.091(5) Uani 1 1 d . . . . .
H01C H 0.349982 0.886713 0.460977 0.109 Uiso 1 1 calc R . . . .
H01D H 0.299160 0.932697 0.462584 0.109 Uiso 1 1 calc R . . . .
C013 C 0.4244(5) 0.7276(14) 0.5409(4) 0.081(4) Uani 1 1 d . U . . .
H01E H 0.407124 0.800320 0.551196 0.098 Uiso 1 1 calc R U . . .
H01F H 0.437088 0.753823 0.511969 0.098 Uiso 1 1 calc R . . . .
C014 C 0.1947(7) 0.6822(16) 0.2422(5) 0.100(5) Uani 1 1 d . . . . .
H014 H 0.206123 0.603004 0.233144 0.120 Uiso 1 1 calc R . . . .
C015 C 0.2060(5) 0.2450(13) 0.4122(7) 0.091(5) Uani 1 1 d . . . . .
H01G H 0.206381 0.214311 0.379053 0.109 Uiso 1 1 calc R . . . .
H01H H 0.226009 0.188209 0.434152 0.109 Uiso 1 1 calc R . . . .
C016 C 0.1542(7) 0.2039(14) 0.4737(5) 0.097(5) Uani 1 1 d . . . . .
H01I H 0.122100 0.182877 0.475647 0.117 Uiso 1 1 calc R . . . .
H01J H 0.172471 0.126769 0.483157 0.117 Uiso 1 1 calc R . . . .
C017 C 0.2260(5) 0.3795(15) 0.4166(6) 0.087(4) Uani 1 1 d . U . . .
H01K H 0.233478 0.402927 0.450940 0.104 Uiso 1 1 calc R . . . .
H01L H 0.254475 0.381693 0.402560 0.104 Uiso 1 1 calc R . . . .
C019 C 0.4627(5) 0.6932(17) 0.5805(4) 0.087(3) Uani 1 1 d . U . . .
H01M H 0.484346 0.637472 0.567051 0.105 Uiso 1 1 calc R U . . .
H01N H 0.479068 0.771972 0.592020 0.105 Uiso 1 1 calc R U . . .
C01A C 0.3432(6) 0.9696(13) 0.3817(7) 0.106(6) Uani 1 1 d . . . . .
H01O H 0.374047 0.945575 0.396273 0.159 Uiso 1 1 calc GR . . . .
H01P H 0.336267 1.054829 0.392559 0.159 Uiso 1 1 calc GR . . . .
H01Q H 0.341070 0.969478 0.346650 0.159 Uiso 1 1 calc GR . . . .
C01B C 0.4305(5) 0.7267(17) 0.6521(5) 0.098(4) Uani 1 1 d . U . . .
H01R H 0.454737 0.743224 0.679558 0.118 Uiso 1 1 calc R U . . .
H01S H 0.426878 0.805492 0.632641 0.118 Uiso 1 1 calc R U . . .
C01C C 0.1333(9) 0.1322(14) 0.3916(7) 0.134(8) Uani 1 1 d . . . . .
H01T H 0.100486 0.139747 0.391507 0.200 Uiso 1 1 calc GR . . . .
H01U H 0.143637 0.048192 0.403746 0.200 Uiso 1 1 calc GR . . . .
H01V H 0.139825 0.142696 0.358833 0.200 Uiso 1 1 calc GR . . . .
C01D C 0.4871(5) 0.563(2) 0.6505(5) 0.108(5) Uani 1 1 d . U . . .
H01W H 0.476478 0.500208 0.671965 0.163 Uiso 1 1 calc GR U . . .
H01X H 0.506255 0.626067 0.669605 0.163 Uiso 1 1 calc GR U . . .
H01Y H 0.504739 0.519970 0.628714 0.163 Uiso 1 1 calc GR U . . .
N1 N 0.4834(8) 0.895(2) 0.3003(6) 0.080(5) Uani 0.5 1 d . U P B .
C3 C 0.4779(12) 0.766(3) 0.2960(11) 0.095(7) Uani 0.5 1 d . U P . .
H3A H 0.491948 0.724860 0.325685 0.142 Uiso 0.5 1 calc GR U P . .
H3B H 0.492308 0.735810 0.269171 0.142 Uiso 0.5 1 calc GR U P . .
H3C H 0.445382 0.746069 0.289849 0.142 Uiso 0.5 1 calc GR U P . .
C10 C 0.5301(11) 0.936(4) 0.2944(13) 0.109(8) Uani 0.5 1 d . U P . .
H10A H 0.543849 0.870821 0.276204 0.163 Uiso 0.5 1 calc GR U P . .
H10B H 0.548575 0.946156 0.326020 0.163 Uiso 0.5 1 calc GR U P . .
H10C H 0.528446 1.016523 0.277012 0.163 Uiso 0.5 1 calc GR U P . .
C2 C 0.4504(11) 0.963(3) 0.3075(9) 0.084(6) Uani 0.5 1 d D U P . .
H2 H 0.422462 0.925677 0.312282 0.101 Uiso 0.5 1 calc R . P A .
O2 O 0.4556(12) 1.098(3) 0.3082(13) 0.183(13) Uani 0.5 1 d D U P B 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
Dy01 Al03 3.356(3) . ?
Dy01 Al04 3.398(3) . ?
Dy01 O05 2.391(6) . ?
Dy01 O006 2.350(6) . ?
Dy01 O009 2.324(6) . ?
Dy01 O00A 2.265(6) . ?
Dy01 O00C 2.370(7) . ?
Dy01 O00E 2.305(6) 7_565 ?
Dy01 N00J 2.646(8) . ?
Dy01 N00L 2.706(9) . ?
Dy02 Al03 3.330(3) 2_556 ?
Dy02 Al04 3.343(3) . ?
Dy02 O007 2.301(6) 2_556 ?
Dy02 O008 2.318(6) . ?
Dy02 O00B 2.343(6) 2_556 ?
Dy02 O00D 2.366(7) 2_556 ?
Dy02 O00F 2.267(7) . ?
Dy02 O00K 2.368(7) . ?
Dy02 N00N 2.700(9) . ?
Dy02 N00O 2.640(10) 2_556 ?
Al03 O05 1.869(6) . ?
Al03 O007 1.864(7) . ?
Al03 O008 1.861(7) 2_556 ?
Al03 O00A 1.847(7) . ?
Al03 O00H 1.978(8) . ?
Al03 O00I 1.953(8) . ?
Al04 O006 1.874(7) . ?
Al04 O009 1.854(8) . ?
Al04 O00B 1.879(7) 2_556 ?
Al04 O00F 1.848(7) . ?
Al04 O00G 1.986(8) . ?
Al04 O00M 1.939(8) . ?
O05 C00R 1.415(12) . ?
O006 C00P 1.382(12) . ?
O007 C013 1.421(13) . ?
O008 C00Y 1.402(14) . ?
O009 C00V 1.415(14) . ?
O00A C011 1.422(12) . ?
O00B C00Z 1.423(14) . ?
O00C C010 1.206(14) . ?
O00D C00S 1.247(12) . ?
O00E C014 1.202(15) . ?
O00F C017 1.341(15) . ?
O00G C00Q 1.222(13) . ?
O00H C00S 1.239(13) . ?
O00I C010 1.273(14) . ?
N00J C00T 1.494(14) . ?
N00J C00U 1.465(14) . ?
N00J C00W 1.441(13) . ?
O00K C00Q 1.249(13) . ?
N00L C00X 1.479(16) . ?
N00L C012 1.454(16) . ?
N00L C01A 1.501(17) . ?
O00M C014 1.170(14) . ?
N00N C015 1.496(17) . ?
N00N C016 1.445(15) . ?
N00N C01C 1.474(19) . ?
N00O C019 1.468(16) . ?
N00O C01B 1.449(17) . ?
N00O C01D 1.448(18) . ?
C00P H00A 0.9700 . ?
C00P H00B 0.9700 . ?
C00P C00T 1.466(15) . ?
C00Q H00Q 0.9300 . ?
C00R H00C 0.9700 . ?
C00R H00D 0.9700 . ?
C00R C00U 1.488(15) . ?
C00S H00S 0.9300 . ?
C00T H00E 0.9700 . ?
C00T H00F 0.9700 . ?
C00U H00G 0.9700 . ?
C00U H00H 0.9700 . ?
C00V H00I 0.9700 . ?
C00V H00J 0.9700 . ?
C00V C00X 1.478(16) . ?
C00W H00K 0.9600 . ?
C00W H00L 0.9600 . ?
C00W H00M 0.9600 . ?
C00X H00N 0.9700 . ?
C00X H00O 0.9700 . ?
C00Y H00P 0.9700 . ?
C00Y H00R 0.9700 . ?
C00Y C016 1.425(19) . ?
C00Z H00T 0.9700 . ?
C00Z H00U 0.9700 . ?
C00Z C01B 1.361(18) . ?
C010 H010 0.9300 . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C011 C012 1.446(19) . ?
C012 H01C 0.9700 . ?
C012 H01D 0.9700 . ?
C013 H01E 0.9700 . ?
C013 H01F 0.9700 . ?
C013 C019 1.481(19) . ?
C014 H014 0.9300 . ?
C015 H01G 0.9700 . ?
C015 H01H 0.9700 . ?
C015 C017 1.501(19) . ?
C016 H01I 0.9700 . ?
C016 H01J 0.9700 . ?
C017 H01K 0.9700 . ?
C017 H01L 0.9700 . ?
C019 H01M 0.9700 . ?
C019 H01N 0.9700 . ?
C01A H01O 0.9600 . ?
C01A H01P 0.9600 . ?
C01A H01Q 0.9600 . ?
C01B H01R 0.9700 . ?
C01B H01S 0.9700 . ?
C01C H01T 0.9600 . ?
C01C H01U 0.9600 . ?
C01C H01V 0.9600 . ?
C01D H01W 0.9600 . ?
C01D H01X 0.9600 . ?
C01D H01Y 0.9600 . ?
N1 C3 1.33(3) . ?
N1 C10 1.46(4) . ?
N1 C2 1.23(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C2 H2 0.9300 . ?
C2 O2 1.393(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
Al03 Dy01 Al04 121.49(7) . . ?
O05 Dy01 Al03 32.83(15) . . ?
O05 Dy01 Al04 114.75(18) . . ?
O05 Dy01 N00J 67.7(2) . . ?
O05 Dy01 N00L 123.8(3) . . ?
O006 Dy01 Al03 121.76(17) . . ?
O006 Dy01 Al04 31.93(16) . . ?
O006 Dy01 O05 98.3(2) . . ?
O006 Dy01 O00C 147.7(2) . . ?
O006 Dy01 N00J 67.5(2) . . ?
O006 Dy01 N00L 127.5(3) . . ?
O009 Dy01 Al03 114.22(17) . . ?
O009 Dy01 Al04 31.19(17) . . ?
O009 Dy01 O05 127.3(2) . . ?
O009 Dy01 O006 63.0(2) . . ?
O009 Dy01 O00C 144.2(3) . . ?
O009 Dy01 N00J 129.7(3) . . ?
O009 Dy01 N00L 66.5(3) . . ?
O00A Dy01 Al03 31.36(17) . . ?
O00A Dy01 Al04 103.74(19) . . ?
O00A Dy01 O05 61.7(2) . . ?
O00A Dy01 O006 121.6(2) . . ?
O00A Dy01 O009 85.9(2) . . ?
O00A Dy01 O00C 84.6(2) . . ?
O00A Dy01 O00E 144.6(3) . 7_565 ?
O00A Dy01 N00J 129.3(2) . . ?
O00A Dy01 N00L 66.7(3) . . ?
O00C Dy01 Al03 69.98(17) . . ?
O00C Dy01 Al04 167.98(18) . . ?
O00C Dy01 O05 76.7(2) . . ?
O00C Dy01 N00J 81.4(3) . . ?
O00C Dy01 N00L 78.1(3) . . ?
O00E Dy01 Al03 147.1(2) 7_565 . ?
O00E Dy01 Al04 91.2(2) 7_565 . ?
O00E Dy01 O05 139.3(2) 7_565 . ?
O00E Dy01 O006 87.6(3) 7_565 . ?
O00E Dy01 O009 91.3(2) 7_565 . ?
O00E Dy01 O00C 77.2(3) 7_565 . ?
O00E Dy01 N00J 77.9(3) 7_565 . ?
O00E Dy01 N00L 79.9(3) 7_565 . ?
N00J Dy01 Al03 98.73(19) . . ?
N00J Dy01 Al04 99.3(2) . . ?
N00J Dy01 N00L 152.5(3) . . ?
N00L Dy01 Al03 91.2(2) . . ?
N00L Dy01 Al04 97.1(2) . . ?
Al03 Dy02 Al04 130.45(7) 2_556 . ?
O007 Dy02 Al03 32.59(17) 2_556 2_556 ?
O007 Dy02 Al04 118.15(19) 2_556 . ?
O007 Dy02 O008 63.8(2) 2_556 . ?
O007 Dy02 O00B 95.3(2) 2_556 2_556 ?
O007 Dy02 O00D 80.5(3) 2_556 2_556 ?
O007 Dy02 O00K 148.7(3) 2_556 . ?
O007 Dy02 N00N 129.6(2) 2_556 . ?
O007 Dy02 N00O 68.7(3) 2_556 2_556 ?
O008 Dy02 Al03 32.64(17) . 2_556 ?
O008 Dy02 Al04 117.24(17) . . ?
O008 Dy02 O00B 131.0(3) . 2_556 ?
O008 Dy02 O00D 79.0(3) . 2_556 ?
O008 Dy02 O00K 142.3(3) . . ?
O008 Dy02 N00N 67.2(3) . . ?
O008 Dy02 N00O 129.5(3) . 2_556 ?
O00B Dy02 Al03 121.87(18) 2_556 2_556 ?
O00B Dy02 Al04 33.03(17) 2_556 . ?
O00B Dy02 O00D 144.3(3) 2_556 2_556 ?
O00B Dy02 O00K 77.1(3) 2_556 . ?
O00B Dy02 N00N 126.1(2) 2_556 . ?
O00B Dy02 N00O 68.1(3) 2_556 2_556 ?
O00D Dy02 Al03 70.66(18) 2_556 2_556 ?
O00D Dy02 Al04 158.78(18) 2_556 . ?
O00D Dy02 N00N 79.7(3) 2_556 . ?
O00D Dy02 N00O 77.5(3) 2_556 2_556 ?
O00F Dy02 Al03 113.19(19) . 2_556 ?
O00F Dy02 Al04 31.66(18) . . ?
O00F Dy02 O007 120.7(3) . 2_556 ?
O00F Dy02 O008 89.2(2) . . ?
O00F Dy02 O00B 62.9(2) . 2_556 ?
O00F Dy02 O00D 148.0(3) . 2_556 ?
O00F Dy02 O00K 83.2(3) . . ?
O00F Dy02 N00N 68.3(3) . . ?
O00F Dy02 N00O 130.6(3) . 2_556 ?
O00K Dy02 Al03 158.7(2) . 2_556 ?
O00K Dy02 Al04 70.60(19) . . ?
O00K Dy02 O00D 88.2(3) . 2_556 ?
O00K Dy02 N00N 75.8(3) . . ?
O00K Dy02 N00O 80.5(3) . 2_556 ?
N00N Dy02 Al03 97.03(19) . 2_556 ?
N00N Dy02 Al04 93.7(2) . . ?
N00O Dy02 Al03 97.1(2) 2_556 2_556 ?
N00O Dy02 Al04 99.2(2) 2_556 . ?
N00O Dy02 N00N 147.4(4) 2_556 . ?
Dy02 Al03 Dy01 144.74(10) 2_556 . ?
O05 Al03 Dy01 43.9(2) . . ?
O05 Al03 Dy02 139.7(2) . 2_556 ?
O05 Al03 O00H 92.4(3) . . ?
O05 Al03 O00I 91.3(3) . . ?
O007 Al03 Dy01 131.9(3) . . ?
O007 Al03 Dy02 41.7(2) . 2_556 ?
O007 Al03 O05 175.5(4) . . ?
O007 Al03 O00H 92.1(3) . . ?
O007 Al03 O00I 89.2(3) . . ?
O008 Al03 Dy01 113.7(2) 2_556 . ?
O008 Al03 Dy02 42.2(2) 2_556 2_556 ?
O008 Al03 O05 98.5(3) 2_556 . ?
O008 Al03 O007 81.8(3) 2_556 . ?
O008 Al03 O00H 88.5(3) 2_556 . ?
O008 Al03 O00I 165.7(4) 2_556 . ?
O00A Al03 Dy01 39.7(2) . . ?
O00A Al03 Dy02 108.8(2) . 2_556 ?
O00A Al03 O05 80.0(3) . . ?
O00A Al03 O007 95.5(3) . . ?
O00A Al03 O008 97.5(3) . 2_556 ?
O00A Al03 O00H 170.9(3) . . ?
O00A Al03 O00I 94.3(4) . . ?
O00H Al03 Dy01 131.5(2) . . ?
O00H Al03 Dy02 80.2(2) . 2_556 ?
O00I Al03 Dy01 80.6(2) . . ?
O00I Al03 Dy02 125.8(2) . 2_556 ?
O00I Al03 O00H 80.7(4) . . ?
Dy02 Al04 Dy01 131.40(8) . . ?
O006 Al04 Dy01 41.5(2) . . ?
O006 Al04 Dy02 134.0(2) . . ?
O006 Al04 O00B 176.2(3) . 2_556 ?
O006 Al04 O00G 90.6(3) . . ?
O006 Al04 O00M 93.5(3) . . ?
O009 Al04 Dy01 40.5(2) . . ?
O009 Al04 Dy02 110.8(2) . . ?
O009 Al04 O006 81.9(3) . . ?
O009 Al04 O00B 97.4(3) . 2_556 ?
O009 Al04 O00G 169.4(3) . . ?
O009 Al04 O00M 87.4(4) . . ?
O00B Al04 Dy01 137.4(3) 2_556 . ?
O00B Al04 Dy02 42.8(2) 2_556 . ?
O00B Al04 O00G 90.6(3) 2_556 . ?
O00B Al04 O00M 90.3(3) 2_556 . ?
O00F Al04 Dy01 96.3(2) . . ?
O00F Al04 Dy02 40.1(2) . . ?
O00F Al04 O006 95.9(3) . . ?
O00F Al04 O009 97.4(3) . . ?
O00F Al04 O00B 80.4(3) . 2_556 ?
O00F Al04 O00G 90.8(4) . . ?
O00F Al04 O00M 169.9(4) . . ?
O00G Al04 Dy01 132.1(3) . . ?
O00G Al04 Dy02 79.8(2) . . ?
O00M Al04 Dy01 93.1(3) . . ?
O00M Al04 Dy02 129.9(3) . . ?
O00M Al04 O00G 85.6(4) . . ?
Al03 O05 Dy01 103.3(3) . . ?
C00R O05 Dy01 119.1(5) . . ?
C00R O05 Al03 125.4(6) . . ?
Al04 O006 Dy01 106.5(3) . . ?
C00P O006 Dy01 123.6(6) . . ?
C00P O006 Al04 129.5(6) . . ?
Al03 O007 Dy02 105.7(3) . 2_556 ?
C013 O007 Dy02 122.3(6) . 2_556 ?
C013 O007 Al03 128.7(7) . . ?
Al03 O008 Dy02 105.2(3) 2_556 . ?
C00Y O008 Dy02 123.3(6) . . ?
C00Y O008 Al03 122.8(6) . 2_556 ?
Al04 O009 Dy01 108.3(3) . . ?
C00V O009 Dy01 125.0(7) . . ?
C00V O009 Al04 123.8(7) . . ?
Al03 O00A Dy01 109.0(3) . . ?
C011 O00A Dy01 119.4(6) . . ?
C011 O00A Al03 130.6(7) . . ?
Al04 O00B Dy02 104.2(3) 2_556 2_556 ?
C00Z O00B Dy02 120.3(7) . 2_556 ?
C00Z O00B Al04 124.6(7) . 2_556 ?
C010 O00C Dy01 127.4(7) . . ?
C00S O00D Dy02 128.1(7) . 2_556 ?
C014 O00E Dy01 167.3(9) . 7_565 ?
Al04 O00F Dy02 108.3(3) . . ?
C017 O00F Dy02 119.5(7) . . ?
C017 O00F Al04 131.6(8) . . ?
C00Q O00G Al04 132.5(7) . . ?
C00S O00H Al03 133.2(7) . . ?
C010 O00I Al03 130.7(8) . . ?
C00T N00J Dy01 104.3(6) . . ?
C00U N00J Dy01 107.1(5) . . ?
C00U N00J C00T 111.7(10) . . ?
C00W N00J Dy01 114.8(7) . . ?
C00W N00J C00T 109.1(9) . . ?
C00W N00J C00U 109.8(10) . . ?
C00Q O00K Dy02 126.8(7) . . ?
C00X N00L Dy01 103.5(7) . . ?
C00X N00L C01A 108.0(10) . . ?
C012 N00L Dy01 106.5(7) . . ?
C012 N00L C00X 115.4(11) . . ?
C012 N00L C01A 107.2(12) . . ?
C01A N00L Dy01 116.6(8) . . ?
C014 O00M Al04 138.2(10) . . ?
C015 N00N Dy02 104.6(7) . . ?
C016 N00N Dy02 102.8(7) . . ?
C016 N00N C015 115.2(13) . . ?
C016 N00N C01C 108.9(12) . . ?
C01C N00N Dy02 117.0(10) . . ?
C01C N00N C015 108.5(13) . . ?
C019 N00O Dy02 107.3(7) . 2_556 ?
C01B N00O Dy02 107.7(7) . 2_556 ?
C01B N00O C019 107.0(12) . . ?
C01B N00O C01D 109.5(12) . . ?
C01D N00O Dy02 116.1(10) . 2_556 ?
C01D N00O C019 108.9(11) . . ?
O006 C00P H00A 109.4 . . ?
O006 C00P H00B 109.4 . . ?
O006 C00P C00T 111.3(9) . . ?
H00A C00P H00B 108.0 . . ?
C00T C00P H00A 109.4 . . ?
C00T C00P H00B 109.4 . . ?
O00G C00Q O00K 129.4(10) . . ?
O00G C00Q H00Q 115.3 . . ?
O00K C00Q H00Q 115.3 . . ?
O05 C00R H00C 109.9 . . ?
O05 C00R H00D 109.9 . . ?
O05 C00R C00U 109.0(9) . . ?
H00C C00R H00D 108.3 . . ?
C00U C00R H00C 109.9 . . ?
C00U C00R H00D 109.9 . . ?
O00D C00S H00S 116.2 . . ?
O00H C00S O00D 127.5(11) . . ?
O00H C00S H00S 116.2 . . ?
N00J C00T H00E 109.0 . . ?
N00J C00T H00F 109.0 . . ?
C00P C00T N00J 113.1(8) . . ?
C00P C00T H00E 109.0 . . ?
C00P C00T H00F 109.0 . . ?
H00E C00T H00F 107.8 . . ?
N00J C00U C00R 112.1(10) . . ?
N00J C00U H00G 109.2 . . ?
N00J C00U H00H 109.2 . . ?
C00R C00U H00G 109.2 . . ?
C00R C00U H00H 109.2 . . ?
H00G C00U H00H 107.9 . . ?
O009 C00V H00I 109.3 . . ?
O009 C00V H00J 109.3 . . ?
O009 C00V C00X 111.7(10) . . ?
H00I C00V H00J 107.9 . . ?
C00X C00V H00I 109.3 . . ?
C00X C00V H00J 109.3 . . ?
N00J C00W H00K 109.5 . . ?
N00J C00W H00L 109.5 . . ?
N00J C00W H00M 109.5 . . ?
H00K C00W H00L 109.5 . . ?
H00K C00W H00M 109.5 . . ?
H00L C00W H00M 109.5 . . ?
N00L C00X H00N 109.2 . . ?
N00L C00X H00O 109.2 . . ?
C00V C00X N00L 112.1(11) . . ?
C00V C00X H00N 109.2 . . ?
C00V C00X H00O 109.2 . . ?
H00N C00X H00O 107.9 . . ?
O008 C00Y H00P 108.8 . . ?
O008 C00Y H00R 108.8 . . ?
O008 C00Y C016 113.6(11) . . ?
H00P C00Y H00R 107.7 . . ?
C016 C00Y H00P 108.8 . . ?
C016 C00Y H00R 108.8 . . ?
O00B C00Z H00T 108.5 . . ?
O00B C00Z H00U 108.5 . . ?
H00T C00Z H00U 107.5 . . ?
C01B C00Z O00B 115.0(11) . . ?
C01B C00Z H00T 108.5 . . ?
C01B C00Z H00U 108.5 . . ?
O00C C010 O00I 130.7(11) . . ?
O00C C010 H010 114.7 . . ?
O00I C010 H010 114.7 . . ?
O00A C011 H01A 110.0 . . ?
O00A C011 H01B 110.0 . . ?
O00A C011 C012 108.4(11) . . ?
H01A C011 H01B 108.4 . . ?
C012 C011 H01A 110.0 . . ?
C012 C011 H01B 110.0 . . ?
N00L C012 H01C 108.5 . . ?
N00L C012 H01D 108.5 . . ?
C011 C012 N00L 115.2(10) . . ?
C011 C012 H01C 108.5 . . ?
C011 C012 H01D 108.5 . . ?
H01C C012 H01D 107.5 . . ?
O007 C013 H01E 109.4 . . ?
O007 C013 H01F 109.4 . . ?
O007 C013 C019 110.9(11) . . ?
H01E C013 H01F 108.0 . . ?
C019 C013 H01E 109.4 . . ?
C019 C013 H01F 109.4 . . ?
O00E C014 H014 112.8 . . ?
O00M C014 O00E 134.5(15) . . ?
O00M C014 H014 112.8 . . ?
N00N C015 H01G 108.5 . . ?
N00N C015 H01H 108.5 . . ?
N00N C015 C017 115.0(11) . . ?
H01G C015 H01H 107.5 . . ?
C017 C015 H01G 108.5 . . ?
C017 C015 H01H 108.5 . . ?
N00N C016 H01I 108.3 . . ?
N00N C016 H01J 108.3 . . ?
C00Y C016 N00N 116.1(12) . . ?
C00Y C016 H01I 108.3 . . ?
C00Y C016 H01J 108.3 . . ?
H01I C016 H01J 107.4 . . ?
O00F C017 C015 110.5(13) . . ?
O00F C017 H01K 109.5 . . ?
O00F C017 H01L 109.5 . . ?
C015 C017 H01K 109.5 . . ?
C015 C017 H01L 109.5 . . ?
H01K C017 H01L 108.1 . . ?
N00O C019 C013 114.1(11) . . ?
N00O C019 H01M 108.7 . . ?
N00O C019 H01N 108.7 . . ?
C013 C019 H01M 108.7 . . ?
C013 C019 H01N 108.7 . . ?
H01M C019 H01N 107.6 . . ?
N00L C01A H01O 109.5 . . ?
N00L C01A H01P 109.5 . . ?
N00L C01A H01Q 109.5 . . ?
H01O C01A H01P 109.5 . . ?
H01O C01A H01Q 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
N00O C01B H01R 107.1 . . ?
N00O C01B H01S 107.1 . . ?
C00Z C01B N00O 120.8(13) . . ?
C00Z C01B H01R 107.1 . . ?
C00Z C01B H01S 107.1 . . ?
H01R C01B H01S 106.8 . . ?
N00N C01C H01T 109.5 . . ?
N00N C01C H01U 109.5 . . ?
N00N C01C H01V 109.5 . . ?
H01T C01C H01U 109.5 . . ?
H01T C01C H01V 109.5 . . ?
H01U C01C H01V 109.5 . . ?
N00O C01D H01W 109.5 . . ?
N00O C01D H01X 109.5 . . ?
N00O C01D H01Y 109.5 . . ?
H01W C01D H01X 109.5 . . ?
H01W C01D H01Y 109.5 . . ?
H01X C01D H01Y 109.5 . . ?
C3 N1 C10 112(3) . . ?
C2 N1 C3 120(3) . . ?
C2 N1 C10 128(3) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C2 H2 120.5 . . ?
N1 C2 O2 119(3) . . ?
O2 C2 H2 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy01 Al03 O05 C00R 141.3(9) . . . . ?
Dy01 Al03 O007 Dy02 129.9(2) . . . 2_556 ?
Dy01 Al03 O007 C013 -70.6(11) . . . . ?
Dy01 Al03 O00A C011 -168.1(12) . . . . ?
Dy01 Al04 O006 C00P -173.3(10) . . . . ?
Dy01 Al04 O009 C00V 161.9(9) . . . . ?
Dy01 Al04 O00F Dy02 154.4(3) . . . . ?
Dy01 Al04 O00F C017 -34.4(12) . . . . ?
Dy01 O05 C00R C00U -43.1(12) . . . . ?
Dy01 O006 C00P C00T -25.0(12) . . . . ?
Dy01 O009 C00V C00X 17.2(13) . . . . ?
Dy01 O00A C011 C012 -55.7(13) . . . . ?
Dy01 O00C C010 O00I 5(2) . . . . ?
Dy01 O00E C014 O00M 170(3) 7_565 . . . ?
Dy01 N00J C00T C00P -46.3(11) . . . . ?
Dy01 N00J C00U C00R -42.4(11) . . . . ?
Dy01 N00L C00X C00V 48.9(10) . . . . ?
Dy01 N00L C012 C011 -24.3(15) . . . . ?
Dy02 Al03 O05 Dy01 126.5(3) 2_556 . . . ?
Dy02 Al03 O05 C00R -92.2(9) 2_556 . . . ?
Dy02 Al03 O007 C013 159.5(12) 2_556 . . . ?
Dy02 Al03 O00A Dy01 -160.2(2) 2_556 . . . ?
Dy02 Al03 O00A C011 31.7(10) 2_556 . . . ?
Dy02 Al04 O006 Dy01 -107.3(3) . . . . ?
Dy02 Al04 O006 C00P 79.4(9) . . . . ?
Dy02 Al04 O009 Dy01 130.2(2) . . . . ?
Dy02 Al04 O009 C00V -68.0(8) . . . . ?
Dy02 Al04 O00F C017 171.2(14) . . . . ?
Dy02 O007 C013 C019 35.7(15) 2_556 . . . ?
Dy02 O008 C00Y C016 -15.1(17) . . . . ?
Dy02 O00B C00Z C01B 30(2) 2_556 . . . ?
Dy02 O00D C00S O00H -4(2) 2_556 . . . ?
Dy02 O00F C017 C015 54.6(14) . . . . ?
Dy02 O00K C00Q O00G -7(2) . . . . ?
Dy02 N00N C015 C017 20.6(15) . . . . ?
Dy02 N00N C016 C00Y -44.6(15) . . . . ?
Dy02 N00O C019 C013 35.6(15) 2_556 . . . ?
Dy02 N00O C01B C00Z 20.9(19) 2_556 . . . ?
Al03 O05 C00R C00U -179.0(8) . . . . ?
Al03 O007 C013 C019 -120.8(10) . . . . ?
Al03 O008 C00Y C016 127.6(11) 2_556 . . . ?
Al03 O00A C011 C012 111.3(11) . . . . ?
Al03 O00H C00S O00D 7(2) . . . . ?
Al03 O00I C010 O00C 5(2) . . . . ?
Al04 O006 C00P C00T 147.3(8) . . . . ?
Al04 O009 C00V C00X -141.6(9) . . . . ?
Al04 O00B C00Z C01B 168.2(12) 2_556 . . . ?
Al04 O00F C017 C015 -115.8(12) . . . . ?
Al04 O00G C00Q O00K -4(2) . . . . ?
Al04 O00M C014 O00E -179.1(13) . . . . ?
O05 Al03 O00A Dy01 -21.0(3) . . . . ?
O05 Al03 O00A C011 170.9(10) . . . . ?
O05 C00R C00U N00J 57.5(13) . . . . ?
O006 Al04 O009 Dy01 -3.9(3) . . . . ?
O006 Al04 O009 C00V 157.9(8) . . . . ?
O006 Al04 O00F Dy02 -163.9(3) . . . . ?
O006 Al04 O00F C017 7.3(12) . . . . ?
O006 C00P C00T N00J 49.5(14) . . . . ?
O007 Al03 O00A Dy01 159.2(3) . . . . ?
O007 Al03 O00A C011 -8.9(10) . . . . ?
O007 C013 C019 N00O -47.3(17) . . . . ?
O008 Al03 O05 Dy01 115.4(3) 2_556 . . . ?
O008 Al03 O05 C00R -103.3(8) 2_556 . . . ?
O008 Al03 O007 Dy02 15.4(3) 2_556 . . 2_556 ?
O008 Al03 O007 C013 174.9(11) 2_556 . . . ?
O008 Al03 O00A Dy01 -118.4(3) 2_556 . . . ?
O008 Al03 O00A C011 73.6(10) 2_556 . . . ?
O008 C00Y C016 N00N 43.8(19) . . . . ?
O009 Al04 O006 Dy01 3.8(3) . . . . ?
O009 Al04 O006 C00P -169.5(9) . . . . ?
O009 Al04 O00F Dy02 113.6(4) . . . . ?
O009 Al04 O00F C017 -75.2(12) . . . . ?
O009 C00V C00X N00L -47.1(13) . . . . ?
O00A Al03 O05 Dy01 19.2(3) . . . . ?
O00A Al03 O05 C00R 160.5(8) . . . . ?
O00A Al03 O007 Dy02 112.2(3) . . . 2_556 ?
O00A Al03 O007 C013 -88.3(10) . . . . ?
O00A C011 C012 N00L 50.1(17) . . . . ?
O00B Al04 O009 Dy01 172.3(3) 2_556 . . . ?
O00B Al04 O009 C00V -25.9(8) 2_556 . . . ?
O00B Al04 O00F Dy02 17.3(4) 2_556 . . . ?
O00B Al04 O00F C017 -171.5(12) 2_556 . . . ?
O00B C00Z C01B N00O -34(2) . . . . ?
O00F Al04 O006 Dy01 -92.9(4) . . . . ?
O00F Al04 O006 C00P 93.8(9) . . . . ?
O00F Al04 O009 Dy01 91.1(3) . . . . ?
O00F Al04 O009 C00V -107.1(8) . . . . ?
O00G Al04 O006 Dy01 176.3(3) . . . . ?
O00G Al04 O006 C00P 3.0(9) . . . . ?
O00G Al04 O009 Dy01 -49(2) . . . . ?
O00G Al04 O009 C00V 113(2) . . . . ?
O00G Al04 O00F Dy02 -73.2(4) . . . . ?
O00G Al04 O00F C017 98.0(12) . . . . ?
O00H Al03 O05 Dy01 -155.7(3) . . . . ?
O00H Al03 O05 C00R -14.5(9) . . . . ?
O00H Al03 O007 Dy02 -72.8(4) . . . 2_556 ?
O00H Al03 O007 C013 86.7(10) . . . . ?
O00I Al03 O05 Dy01 -75.0(4) . . . . ?
O00I Al03 O05 C00R 66.3(9) . . . . ?
O00I Al03 O007 Dy02 -153.5(4) . . . 2_556 ?
O00I Al03 O007 C013 6.0(10) . . . . ?
O00I Al03 O00A Dy01 69.6(4) . . . . ?
O00I Al03 O00A C011 -98.5(10) . . . . ?
O00M Al04 O006 Dy01 90.7(4) . . . . ?
O00M Al04 O006 C00P -82.6(9) . . . . ?
O00M Al04 O009 Dy01 -97.8(3) . . . . ?
O00M Al04 O009 C00V 64.0(8) . . . . ?
O00M Al04 O00F Dy02 -5(3) . . . . ?
O00M Al04 O00F C017 167(2) . . . . ?
N00N C015 C017 O00F -47.7(18) . . . . ?
C00T N00J C00U C00R -156.1(9) . . . . ?
C00U N00J C00T C00P 69.1(12) . . . . ?
C00W N00J C00T C00P -169.4(11) . . . . ?
C00W N00J C00U C00R 82.8(12) . . . . ?
C00X N00L C012 C011 89.9(14) . . . . ?
C012 N00L C00X C00V -67.1(13) . . . . ?
C015 N00N C016 C00Y 68.5(16) . . . . ?
C016 N00N C015 C017 -91.5(16) . . . . ?
C019 N00O C01B C00Z 135.9(16) . . . . ?
C01A N00L C00X C00V 173.1(11) . . . . ?
C01A N00L C012 C011 -149.8(13) . . . . ?
C01B N00O C019 C013 -79.7(14) . . . . ?
C01C N00N C015 C017 146.2(14) . . . . ?
C01C N00N C016 C00Y -169.4(15) . . . . ?
C01D N00O C019 C013 162.0(14) . . . . ?
C01D N00O C01B C00Z -106.2(18) . . . . ?
C3 N1 C2 O2 -175(3) . . . . ?
C10 N1 C2 O2 3(4) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.116
_oxdiff_exptl_absorpt_empirical_full_min 0.138
# start Validation Reply Form
_vrf_PLAT601_AlOC-195-Dy         
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 143 Ang**3
RESPONSE: It caused by disorder in the solvent molecules. If the SQEEZE command is used, it can destroy the original composition, especially by increasing the disorder of the guest molecules.
;





####################################################################### 
# 
# 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-195-Er
_database_code_depnum_ccdc_archive 'CCDC 2335745'
loop_
_audit_author_name
_audit_author_address
'Qian-ru Sun'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-06-04 deposited with the CCDC.	2024-06-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_AlOC-195-Er         
;
PROBLEM: Check Calcd Resid. Dens.  0.21Ang From Er01          -19.45 eA-3
RESPONSE: This is may caused by the disordered heavy endohedral Er atom. And it is also possible that the interfering data makes absorption correction not be optimal. Although we tried re-preparing the crystals to include the data, we were not able to get better data.
;
_vrf_PLAT974_AlOC-195-Er         
;
PROBLEM: Check Calcd Negative Resid. Density on      Er02     -16.44 eA-3
RESPONSE: This is may caused by the disordered heavy endohedral Er atom. And it is also possible that the interfering data makes absorption correction not be optimal. Although we tried re-preparing the crystals to include the data, we were not able to get better data.
;
_vrf_PLAT971_AlOC-195-Er         
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Er01            2.78 eA-3
RESPONSE: The above Alerts appear around Er atoms (Er01 2.80 eA-3,  Er01 2.59 eA-3,  Er02 2.51 eA-3, Er02 2.51 eA-3). This may be related to the presence of heavy atoms and more should be related to the crystal quality. The crystals appear extremely thinly layered, probably due to disturbed reflections between these components. Although we tried to prepare new crystals to avoid this problem, we were not able to get better data in a limited time due to the crystal quality and equipment situation.
;
_vrf_PLAT971_AlOC-195-Er_2       
;
PROBLEM: Check Calcd Resid. Dens.  0.80Ang From Er01            2.60 eA-3
RESPONSE: The above Alerts appear around Er atoms (Er01 2.80 eA-3,  Er01 2.59 eA-3,  Er02 2.51 eA-3, Er02 2.51 eA-3). This may be related to the presence of heavy atoms and more should be related to the crystal quality. The crystals appear extremely thinly layered, probably due to disturbed reflections between these components. Although we tried to prepare new crystals to avoid this problem, we were not able to get better data in a limited time due to the crystal quality and equipment situation.
;
_vrf_PLAT971_AlOC-195-Er_3       
;
PROBLEM: Check Calcd Resid. Dens.  0.79Ang From Er02            2.52 eA-3
RESPONSE: The above Alerts appear around Er atoms (Er01 2.80 eA-3,  Er01 2.59 eA-3,  Er02 2.51 eA-3, Er02 2.51 eA-3). This may be related to the presence of heavy atoms and more should be related to the crystal quality. The crystals appear extremely thinly layered, probably due to disturbed reflections between these components. Although we tried to prepare new crystals to avoid this problem, we were not able to get better data in a limited time due to the crystal quality and equipment situation.
;
_vrf_PLAT971_AlOC-195-Er_4       
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Er02            2.51 eA-3
RESPONSE: The above Alerts appear around Er atoms (Er01 2.80 eA-3,  Er01 2.59 eA-3,  Er02 2.51 eA-3, Er02 2.51 eA-3). This may be related to the presence of heavy atoms and more should be related to the crystal quality. The crystals appear extremely thinly layered, probably due to disturbed reflections between these components. Although we tried to prepare new crystals to avoid this problem, we were not able to get better data in a limited time due to the crystal quality and equipment situation.
;
# Added during the CSD deposition process: Tuesday 04 June 2024 11:22 AM
# end Validation Reply Form

_audit_creation_date             2024-06-03
_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        ?
_chemical_formula_moiety         '2(C96 H192 Al8 Er8 N16 O64), 8(C3 H7 N O)'
_chemical_formula_sum            'C216 H440 Al16 Er16 N40 O136'
_chemical_formula_weight         8881.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al Er C H O N'
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'
Er Er -15.5100 8.8948 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   28.9871(8)
_cell_length_b                   10.1594(3)
_cell_length_c                   27.5988(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.049(2)
_cell_angle_gamma                90
_cell_volume                     8026.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12420
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      59.7400
_cell_measurement_theta_min      2.7200
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.436
_exptl_absorpt_coefficient_mu    14.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23628
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        52.931
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_min         2.819
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.973
_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   -105.00  -7.00   0.50    1.02    --  -78.59  93.00 -36.00  196
  2  ω    -68.00 -17.00   0.50    1.02    --  -78.59  38.00 -90.00  102
  3  ω   -107.00 -81.00   0.50    1.02    --  -78.59 125.00-150.00   52
  4  ω    -35.00  -4.00   0.50    0.26    --   -1.25  93.00 -36.00   62
  5  ω    -23.00  72.00   0.50    0.26    --   -1.25  57.00  30.00  190
  6  ω    -29.00  21.00   0.50    0.26    --   -1.25 -93.00-148.00  100
  7  ω   -121.00 -84.00   0.50    1.02    --  -78.59 -93.00-148.00   74
  8  ω   -130.00-104.00   0.50    1.02    --  -78.59 -99.00 -90.00   52
  9  ω   -152.00 -88.00   0.50    1.02    --  -78.59 -99.00   0.00  128
 10  ω   -151.00 -88.00   0.50    1.02    --  -78.59 -99.00 150.00  126
 11  ω     -2.00  47.00   0.50    1.02    --   76.09 -38.00-120.00   98
 12  ω      0.00  70.00   0.50    1.02    --   76.09 -38.00-150.00  140
 13  ω     29.00  54.00   0.50    1.02    --   76.09 -93.00-148.00   50
 14  ω     43.00  93.00   0.50    1.02    --   76.09 -57.00 120.00  100
 15  ω     94.00 119.00   0.50    1.02    --   76.09  93.00 -36.00   50
 16  ω     80.00 148.00   0.50    1.02    --   76.09 125.00-120.00  136
 17  ω     80.00 132.00   0.50    1.02    --   76.09 125.00  90.00  104
;
_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      -0.0452415000
_diffrn_orient_matrix_UB_12      -0.0054237000
_diffrn_orient_matrix_UB_13      0.0046825000
_diffrn_orient_matrix_UB_21      -0.0028329000
_diffrn_orient_matrix_UB_22      -0.1216519000
_diffrn_orient_matrix_UB_23      -0.0190100000
_diffrn_orient_matrix_UB_31      0.0115254000
_diffrn_orient_matrix_UB_32      -0.0505122000
_diffrn_orient_matrix_UB_33      0.0450717000
_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                5593
_reflns_number_total             6902
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_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         1.925
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6902
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.026
_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)+(0.0644P)²+141.3275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 O01F, C01E, N013, C01H, C01I
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C01A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O00F) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01I) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01H) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O01F) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C00Q(H00D,H00E), C00R(H00F,H00G), C00S(H00H,H00I), C00T(H00J,H00K), C00V(H00L,
 H00M), C00Y(H00N,H00O), C00Z(H00P,H00Q), C011(H01A,H01B), C012(H01C,H01D),
 C014(H01E,H01F), C015(H01G,H01H), C016(H01I,H01J), C017(H01K,H01L), C018(H01M,
 H01N), C01A(H01R,H01S), C01D(H01Z,H)
4.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00W(H00W), C00X(H00X), C010(H010), C01E(H01)
4.c Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00C), C019(H01O,H01P,H01Q), C01B(H01T,H01U,H01V), C01C(H01W,
 H01X,H01Y), C01H(H0AA,HA,HB), C01I(H1AA,HC,HD)
;
_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
Er01 Er 0.18609(2) 0.62921(5) 0.63667(2) 0.01528(15) Uani 1 1 d . . . . .
Er02 Er 0.37819(2) 0.48413(5) 0.58722(2) 0.02214(16) Uani 1 1 d . . . . .
Al03 Al 0.12189(9) 0.5388(2) 0.53079(8) 0.0251(5) Uani 1 1 d . . . . .
Al04 Al 0.30246(9) 0.5754(3) 0.65941(8) 0.0261(5) Uani 1 1 d . . . . .
O005 O 0.2472(2) 0.5000(6) 0.67412(18) 0.0274(13) Uani 1 1 d . . . . .
O006 O 0.3090(2) 0.7601(6) 0.79105(19) 0.0344(14) Uani 1 1 d . . . . .
O007 O 0.1420(2) 0.4610(5) 0.59189(18) 0.0274(13) Uani 1 1 d . . . . .
O008 O 0.3403(2) 0.4475(7) 0.7028(2) 0.0358(15) Uani 1 1 d . . . . .
O009 O 0.3476(2) 0.4286(6) 0.50739(18) 0.0299(13) Uani 1 1 d . . . . .
O00A O 0.1716(2) 0.6470(6) 0.55488(18) 0.0280(13) Uani 1 1 d . . . . .
O00B O 0.3050(2) 0.4723(6) 0.6044(2) 0.0341(14) Uani 1 1 d . . . . .
O00C O 0.0668(2) 0.4223(7) 0.51708(19) 0.0347(14) Uani 1 1 d . . . . .
O00D O 0.14358(19) 0.6443(6) 0.36012(19) 0.0292(13) Uani 1 1 d . . . . .
O00E O 0.2600(2) 0.6967(6) 0.6289(2) 0.0302(13) Uani 1 1 d . . . . .
O00F O 0.0583(2) 0.3742(6) 0.4365(2) 0.0358(15) Uani 1 1 d . U . . .
O00G O 0.1064(2) 0.6275(6) 0.47148(19) 0.0325(14) Uani 1 1 d . . . . .
O00H O 0.1092(2) 0.7004(6) 0.63536(19) 0.0341(14) Uani 1 1 d . . . . .
O00I O 0.4004(2) 0.3898(7) 0.66438(19) 0.0383(16) Uani 1 1 d . . . . .
O00J O 0.0764(2) 0.6446(7) 0.5593(2) 0.0382(15) Uani 1 1 d . . . . .
O00K O 0.3112(2) 0.6911(7) 0.7159(2) 0.0426(16) Uani 1 1 d . . . . .
N00L N 0.1577(2) 0.4506(7) 0.6949(2) 0.0276(16) Uani 1 1 d . . . . .
N00M N 0.1891(3) 0.8802(7) 0.6064(3) 0.0340(17) Uani 1 1 d . . . . .
N00N N 0.0517(3) 0.6392(9) 0.3796(2) 0.0387(19) Uani 1 1 d . . . . .
N00O N 0.3457(3) 0.2365(8) 0.5792(3) 0.0390(18) Uani 1 1 d . . . . .
C00P C 0.1204(3) 0.4966(9) 0.7212(3) 0.035(2) Uani 1 1 d . . . . .
H00A H 0.129983 0.579050 0.738261 0.053 Uiso 1 1 calc GR . . . .
H00B H 0.114484 0.429893 0.745146 0.053 Uiso 1 1 calc GR . . . .
H00C H 0.091786 0.511384 0.697714 0.053 Uiso 1 1 calc GR . . . .
C00Q C 0.2737(3) 0.8256(9) 0.6177(3) 0.032(2) Uani 1 1 d . . . . .
H00D H 0.277687 0.830589 0.582776 0.038 Uiso 1 1 calc R . . . .
H00E H 0.304043 0.847367 0.638049 0.038 Uiso 1 1 calc R . . . .
C00R C 0.1419(3) 0.3358(8) 0.6646(3) 0.030(2) Uani 1 1 d . . . . .
H00F H 0.122452 0.279108 0.682559 0.036 Uiso 1 1 calc R . . . .
H00G H 0.169342 0.283842 0.658718 0.036 Uiso 1 1 calc R . . . .
C00S C 0.1139(3) 0.3753(9) 0.6161(3) 0.0261(18) Uani 1 1 d . . . . .
H00H H 0.105078 0.296360 0.595721 0.031 Uiso 1 1 calc R . . . .
H00I H 0.084915 0.420987 0.621444 0.031 Uiso 1 1 calc R . . . .
C00T C 0.1995(3) 0.4195(9) 0.7313(3) 0.033(2) Uani 1 1 d . . . . .
H00J H 0.193449 0.339418 0.749733 0.039 Uiso 1 1 calc R . . . .
H00K H 0.205693 0.492972 0.755001 0.039 Uiso 1 1 calc R . . . .
C00U C 0.0762(3) 0.6931(10) 0.6008(3) 0.037(2) Uani 1 1 d . . . . .
H00U H 0.047360 0.728842 0.606716 0.045 Uiso 1 1 calc R . . . .
C00V C 0.2429(3) 0.3971(9) 0.7065(3) 0.033(2) Uani 1 1 d . . . . .
H00L H 0.271151 0.392591 0.731780 0.040 Uiso 1 1 calc R . . . .
H00M H 0.239821 0.312493 0.688490 0.040 Uiso 1 1 calc R . . . .
C00W C 0.0460(3) 0.3727(10) 0.4778(3) 0.037(2) Uani 1 1 d . . . . .
H00W H 0.017487 0.328758 0.479955 0.044 Uiso 1 1 calc R . . . .
C00X C 0.3780(3) 0.3894(10) 0.6994(3) 0.038(2) Uani 1 1 d . . . . .
H00X H 0.391091 0.338585 0.727074 0.045 Uiso 1 1 calc R . . . .
C00Y C 0.1931(4) 0.7452(10) 0.5315(3) 0.042(2) Uani 1 1 d . . . . .
H00N H 0.181911 0.742277 0.495725 0.050 Uiso 1 1 calc R . . . .
H00O H 0.227352 0.731668 0.537080 0.050 Uiso 1 1 calc R . . . .
C00Z C 0.2366(3) 0.9239(9) 0.6279(3) 0.036(2) Uani 1 1 d . . . . .
H00P H 0.238359 0.934773 0.663750 0.043 Uiso 1 1 calc R . . . .
H00Q H 0.242998 1.010555 0.613869 0.043 Uiso 1 1 calc R . . . .
C010 C 0.3024(4) 0.6808(11) 0.7568(3) 0.048(3) Uani 1 1 d . . . . .
H010 H 0.288415 0.599871 0.763880 0.058 Uiso 1 1 calc R . . . .
C011 C 0.2962(4) 0.2458(10) 0.5872(4) 0.051(3) Uani 1 1 d . . . . .
H01A H 0.294241 0.215654 0.620916 0.062 Uiso 1 1 calc R . . . .
H01B H 0.277162 0.184755 0.564197 0.062 Uiso 1 1 calc R . . . .
C012 C 0.0748(4) 0.7347(11) 0.4608(3) 0.051(3) Uani 1 1 d . . . . .
H01C H 0.091313 0.810668 0.448892 0.061 Uiso 1 1 calc R . . . .
H01D H 0.062877 0.761819 0.490927 0.061 Uiso 1 1 calc R . . . .
N013 N 0.4814(4) 0.6126(13) 0.7979(4) 0.084(4) Uani 1 1 d . . . . .
C014 C 0.0349(4) 0.6944(11) 0.4223(3) 0.046(3) Uani 1 1 d . . . . .
H01E H 0.015564 0.628183 0.436163 0.055 Uiso 1 1 calc R . . . .
H01F H 0.015000 0.771930 0.412197 0.055 Uiso 1 1 calc R . . . .
C015 C 0.3311(4) 0.3030(10) 0.4932(3) 0.043(2) Uani 1 1 d . . . . .
H01G H 0.339758 0.281904 0.460754 0.051 Uiso 1 1 calc R . . . .
H01H H 0.296534 0.302658 0.489577 0.051 Uiso 1 1 calc R . . . .
C016 C 0.3501(4) 0.1993(10) 0.5291(3) 0.041(2) Uani 1 1 d . . . . .
H01I H 0.333186 0.115747 0.520635 0.050 Uiso 1 1 calc R . . . .
H01J H 0.383497 0.184439 0.526891 0.050 Uiso 1 1 calc R . . . .
C017 C 0.1815(4) 0.8781(10) 0.5520(3) 0.046(3) Uani 1 1 d . . . . .
H01K H 0.201162 0.946739 0.540026 0.056 Uiso 1 1 calc R . . . .
H01L H 0.148418 0.899724 0.539647 0.056 Uiso 1 1 calc R . . . .
C018 C 0.2748(4) 0.3823(11) 0.5803(4) 0.053(3) Uani 1 1 d . . . . .
H01M H 0.268336 0.404165 0.544944 0.064 Uiso 1 1 calc R . . . .
H01N H 0.244941 0.384579 0.593404 0.064 Uiso 1 1 calc R . . . .
C019 C 0.3693(5) 0.1358(11) 0.6121(4) 0.067(4) Uani 1 1 d . . . . .
H01O H 0.402451 0.133096 0.608938 0.100 Uiso 1 1 calc GR . . . .
H01P H 0.355068 0.049722 0.603339 0.100 Uiso 1 1 calc GR . . . .
H01Q H 0.366050 0.157039 0.646043 0.100 Uiso 1 1 calc GR . . . .
C01A C 0.1074(3) 0.7113(10) 0.3276(4) 0.043(2) Uani 1 1 d . U . . .
H01R H 0.120776 0.790075 0.313964 0.052 Uiso 1 1 calc R . . . .
H01S H 0.095334 0.652306 0.299966 0.052 Uiso 1 1 calc R . . . .
C01B C 0.1546(4) 0.9733(10) 0.6228(5) 0.056(3) Uani 1 1 d . . . . .
H01T H 0.122793 0.944132 0.609842 0.083 Uiso 1 1 calc GR . . . .
H01U H 0.159590 1.061803 0.610500 0.083 Uiso 1 1 calc GR . . . .
H01V H 0.158752 0.974885 0.658713 0.083 Uiso 1 1 calc GR . . . .
C01C C 0.0128(4) 0.5719(15) 0.3487(4) 0.067(4) Uani 1 1 d . . . . .
H01W H 0.023081 0.541226 0.318442 0.100 Uiso 1 1 calc GR . . . .
H01X H -0.013361 0.633325 0.340427 0.100 Uiso 1 1 calc GR . . . .
H01Y H 0.002698 0.496510 0.366499 0.100 Uiso 1 1 calc GR . . . .
C01D C 0.0696(4) 0.7506(13) 0.3521(4) 0.058(3) Uani 1 1 d . . . . .
H01Z H 0.043751 0.784896 0.327536 0.070 Uiso 1 1 calc R . . . .
H H 0.080180 0.822777 0.375280 0.070 Uiso 1 1 calc R . . . .
C01E C 0.4497(7) 0.5310(19) 0.8050(5) 0.101(6) Uani 1 1 d . . . . .
H01 H 0.419454 0.564705 0.807000 0.121 Uiso 1 1 calc R . . . .
O01F O 0.4559(7) 0.408(2) 0.8095(7) 0.197(8) Uani 1 1 d . U . . .
C01H C 0.4756(8) 0.7503(18) 0.7898(6) 0.120(6) Uani 1 1 d . U . . .
H0AA H 0.475365 0.769561 0.755003 0.180 Uiso 1 1 calc GR . . . .
HA H 0.501390 0.797601 0.809572 0.180 Uiso 1 1 calc GR . . . .
HB H 0.445910 0.778460 0.799312 0.180 Uiso 1 1 calc GR . . . .
C01I C 0.5273(8) 0.578(3) 0.7884(8) 0.151(8) Uani 1 1 d . U . . .
H1AA H 0.549148 0.575968 0.819358 0.226 Uiso 1 1 calc GR . . . .
HC H 0.537820 0.642794 0.766309 0.226 Uiso 1 1 calc GR . . . .
HD H 0.526221 0.490509 0.773060 0.226 Uiso 1 1 calc GR . . . .


_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
Er01 Al03 3.337(2) . ?
Er01 Al04 3.377(3) . ?
Er01 O005 2.313(5) . ?
Er01 O006 2.275(5) 7_566 ?
Er01 O007 2.363(5) . ?
Er01 O00A 2.238(5) . ?
Er01 O00E 2.292(6) . ?
Er01 O00H 2.338(6) . ?
Er01 N00L 2.639(7) . ?
Er01 N00M 2.688(8) . ?
Er02 Al03 3.304(2) 2_556 ?
Er02 Al04 3.320(2) . ?
Er02 O009 2.312(5) . ?
Er02 O00B 2.247(6) . ?
Er02 O00D 2.334(6) 2_556 ?
Er02 O00F 2.333(6) 2_556 ?
Er02 O00G 2.274(6) 2_556 ?
Er02 O00I 2.332(5) . ?
Er02 N00N 2.620(8) 2_556 ?
Er02 N00O 2.684(8) . ?
Al03 O007 1.870(5) . ?
Al03 O009 1.855(6) 2_556 ?
Al03 O00A 1.850(6) . ?
Al03 O00C 1.976(7) . ?
Al03 O00G 1.861(6) . ?
Al03 O00J 1.961(7) . ?
Al04 O005 1.877(6) . ?
Al04 O008 1.978(7) . ?
Al04 O00B 1.855(6) . ?
Al04 O00D 1.869(6) 2_556 ?
Al04 O00E 1.849(6) . ?
Al04 O00K 1.938(6) . ?
O005 C00V 1.395(10) . ?
O006 C010 1.233(11) . ?
O007 C00S 1.428(9) . ?
O008 C00X 1.259(11) . ?
O009 C015 1.397(11) . ?
O00A C00Y 1.389(11) . ?
O00B C018 1.364(11) . ?
O00C C00W 1.259(10) . ?
O00D C01A 1.439(10) . ?
O00E C00Q 1.417(11) . ?
O00F C00W 1.248(10) . ?
O00G C012 1.423(11) . ?
O00H C00U 1.241(10) . ?
O00I C00X 1.246(11) . ?
O00J C00U 1.247(10) . ?
O00K C010 1.201(10) . ?
N00L C00P 1.471(10) . ?
N00L C00R 1.465(11) . ?
N00L C00T 1.483(10) . ?
N00M C00Z 1.481(12) . ?
N00M C017 1.484(11) . ?
N00M C01B 1.497(12) . ?
N00N C014 1.456(12) . ?
N00N C01C 1.472(13) . ?
N00N C01D 1.500(13) . ?
N00O C011 1.489(13) . ?
N00O C016 1.459(11) . ?
N00O C019 1.464(12) . ?
C00P H00A 0.9800 . ?
C00P H00B 0.9800 . ?
C00P H00C 0.9800 . ?
C00Q H00D 0.9900 . ?
C00Q H00E 0.9900 . ?
C00Q C00Z 1.526(13) . ?
C00R H00F 0.9900 . ?
C00R H00G 0.9900 . ?
C00R C00S 1.508(11) . ?
C00S H00H 0.9900 . ?
C00S H00I 0.9900 . ?
C00T H00J 0.9900 . ?
C00T H00K 0.9900 . ?
C00T C00V 1.538(12) . ?
C00U H00U 0.9500 . ?
C00V H00L 0.9900 . ?
C00V H00M 0.9900 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y H00N 0.9900 . ?
C00Y H00O 0.9900 . ?
C00Y C017 1.522(14) . ?
C00Z H00P 0.9900 . ?
C00Z H00Q 0.9900 . ?
C010 H010 0.9500 . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C018 1.518(16) . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C012 C014 1.500(14) . ?
N013 C01E 1.276(19) . ?
N013 C01H 1.42(2) . ?
N013 C01I 1.44(2) . ?
C014 H01E 0.9900 . ?
C014 H01F 0.9900 . ?
C015 H01G 0.9900 . ?
C015 H01H 0.9900 . ?
C015 C016 1.492(13) . ?
C016 H01I 0.9900 . ?
C016 H01J 0.9900 . ?
C017 H01K 0.9900 . ?
C017 H01L 0.9900 . ?
C018 H01M 0.9900 . ?
C018 H01N 0.9900 . ?
C019 H01O 0.9800 . ?
C019 H01P 0.9800 . ?
C019 H01Q 0.9800 . ?
C01A H01R 0.9900 . ?
C01A H01S 0.9900 . ?
C01A C01D 1.432(14) . ?
C01B H01T 0.9800 . ?
C01B H01U 0.9800 . ?
C01B H01V 0.9800 . ?
C01C H01W 0.9800 . ?
C01C H01X 0.9800 . ?
C01C H01Y 0.9800 . ?
C01D H01Z 0.9900 . ?
C01D H 0.9900 . ?
C01E H01 0.9500 . ?
C01E O01F 1.26(2) . ?
C01H H0AA 0.9800 . ?
C01H HA 0.9800 . ?
C01H HB 0.9800 . ?
C01I H1AA 0.9800 . ?
C01I HC 0.9800 . ?
C01I HD 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Al03 Er01 Al04 121.42(6) . . ?
O005 Er01 Al03 121.16(14) . . ?
O005 Er01 Al04 32.12(15) . . ?
O005 Er01 O007 97.9(2) . . ?
O005 Er01 O00H 147.48(19) . . ?
O005 Er01 N00L 68.2(2) . . ?
O005 Er01 N00M 128.1(2) . . ?
O006 Er01 Al03 148.59(16) 7_566 . ?
O006 Er01 Al04 89.66(16) 7_566 . ?
O006 Er01 O005 87.2(2) 7_566 . ?
O006 Er01 O007 140.4(2) 7_566 . ?
O006 Er01 O00E 90.2(2) 7_566 . ?
O006 Er01 O00H 77.8(2) 7_566 . ?
O006 Er01 N00L 77.8(2) 7_566 . ?
O006 Er01 N00M 78.6(2) 7_566 . ?
O007 Er01 Al03 33.04(13) . . ?
O007 Er01 Al04 115.01(15) . . ?
O007 Er01 N00L 68.05(19) . . ?
O007 Er01 N00M 124.4(2) . . ?
O00A Er01 Al03 31.60(15) . . ?
O00A Er01 Al04 102.97(15) . . ?
O00A Er01 O005 120.4(2) . . ?
O00A Er01 O006 145.2(2) . 7_566 ?
O00A Er01 O007 61.99(19) . . ?
O00A Er01 O00E 84.9(2) . . ?
O00A Er01 O00H 86.1(2) . . ?
O00A Er01 N00L 130.0(2) . . ?
O00A Er01 N00M 67.7(2) . . ?
O00E Er01 Al03 113.62(14) . . ?
O00E Er01 Al04 31.22(15) . . ?
O00E Er01 O005 63.3(2) . . ?
O00E Er01 O007 127.2(2) . . ?
O00E Er01 O00H 144.0(2) . . ?
O00E Er01 N00L 130.4(2) . . ?
O00E Er01 N00M 67.1(2) . . ?
O00H Er01 Al03 70.88(14) . . ?
O00H Er01 Al04 167.12(15) . . ?
O00H Er01 O007 77.2(2) . . ?
O00H Er01 N00L 80.5(2) . . ?
O00H Er01 N00M 77.2(2) . . ?
N00L Er01 Al03 99.17(15) . . ?
N00L Er01 Al04 99.99(16) . . ?
N00L Er01 N00M 150.4(2) . . ?
N00M Er01 Al03 91.71(16) . . ?
N00M Er01 Al04 97.56(17) . . ?
Al03 Er02 Al04 130.29(6) 2_556 . ?
O009 Er02 Al03 32.96(15) . 2_556 ?
O009 Er02 Al04 116.67(15) . . ?
O009 Er02 O00D 131.5(2) . 2_556 ?
O009 Er02 O00F 79.5(2) . 2_556 ?
O009 Er02 O00I 141.2(2) . . ?
O009 Er02 N00N 129.8(2) . 2_556 ?
O009 Er02 N00O 67.4(2) . . ?
O00B Er02 Al03 111.27(15) . 2_556 ?
O00B Er02 Al04 32.17(14) . . ?
O00B Er02 O009 87.39(19) . . ?
O00B Er02 O00D 63.2(2) . 2_556 ?
O00B Er02 O00F 147.7(2) . 2_556 ?
O00B Er02 O00G 118.8(2) . 2_556 ?
O00B Er02 O00I 85.4(2) . . ?
O00B Er02 N00N 131.6(2) . 2_556 ?
O00B Er02 N00O 68.7(2) . . ?
O00D Er02 Al03 122.57(14) 2_556 2_556 ?
O00D Er02 Al04 33.14(15) 2_556 . ?
O00D Er02 N00N 68.5(2) 2_556 2_556 ?
O00D Er02 N00O 125.4(2) 2_556 . ?
O00F Er02 Al03 71.48(14) 2_556 2_556 ?
O00F Er02 Al04 158.00(15) 2_556 . ?
O00F Er02 O00D 144.2(2) 2_556 2_556 ?
O00F Er02 N00N 77.5(2) 2_556 2_556 ?
O00F Er02 N00O 79.1(2) 2_556 . ?
O00G Er02 Al03 32.85(15) 2_556 2_556 ?
O00G Er02 Al04 118.09(16) 2_556 . ?
O00G Er02 O009 64.3(2) 2_556 . ?
O00G Er02 O00D 95.7(2) 2_556 2_556 ?
O00G Er02 O00F 81.7(2) 2_556 2_556 ?
O00G Er02 O00I 149.0(2) 2_556 . ?
O00G Er02 N00N 68.6(2) 2_556 2_556 ?
O00G Er02 N00O 130.4(2) 2_556 . ?
O00I Er02 Al03 157.92(16) . 2_556 ?
O00I Er02 Al04 71.38(16) . . ?
O00I Er02 O00D 77.4(2) . 2_556 ?
O00I Er02 O00F 86.7(2) . 2_556 ?
O00I Er02 N00N 80.8(2) . 2_556 ?
O00I Er02 N00O 74.5(2) . . ?
N00N Er02 Al03 97.10(16) 2_556 2_556 ?
N00N Er02 Al04 99.92(16) 2_556 . ?
N00N Er02 N00O 146.7(3) 2_556 . ?
N00O Er02 Al03 97.50(16) . 2_556 ?
N00O Er02 Al04 93.12(17) . . ?
Er02 Al03 Er01 145.43(8) 2_556 . ?
O007 Al03 Er01 43.55(18) . . ?
O007 Al03 Er02 140.3(2) . 2_556 ?
O007 Al03 O00C 92.7(3) . . ?
O007 Al03 O00J 90.2(3) . . ?
O009 Al03 Er01 114.4(2) 2_556 . ?
O009 Al03 Er02 42.69(17) 2_556 2_556 ?
O009 Al03 O007 98.5(3) 2_556 . ?
O009 Al03 O00C 88.5(3) 2_556 . ?
O009 Al03 O00G 82.1(3) 2_556 . ?
O009 Al03 O00J 166.1(3) 2_556 . ?
O00A Al03 Er01 39.33(16) . . ?
O00A Al03 Er02 109.51(18) . 2_556 ?
O00A Al03 O007 79.2(3) . . ?
O00A Al03 O009 98.5(3) . 2_556 ?
O00A Al03 O00C 170.0(3) . . ?
O00A Al03 O00G 95.4(3) . . ?
O00A Al03 O00J 93.7(3) . . ?
O00C Al03 Er01 130.93(18) . . ?
O00C Al03 Er02 80.52(17) . 2_556 ?
O00G Al03 Er01 131.4(2) . . ?
O00G Al03 Er02 41.53(19) . 2_556 ?
O00G Al03 O007 174.6(3) . . ?
O00G Al03 O00C 92.6(3) . . ?
O00G Al03 O00J 90.2(3) . . ?
O00J Al03 Er01 79.36(19) . . ?
O00J Al03 Er02 126.29(19) . 2_556 ?
O00J Al03 O00C 80.2(3) . . ?
Er02 Al04 Er01 132.00(7) . . ?
O005 Al04 Er01 40.93(17) . . ?
O005 Al04 Er02 133.1(2) . . ?
O005 Al04 O008 90.7(3) . . ?
O005 Al04 O00K 94.7(3) . . ?
O008 Al04 Er01 131.4(2) . . ?
O008 Al04 Er02 79.84(18) . . ?
O00B Al04 Er01 96.2(2) . . ?
O00B Al04 Er02 40.16(18) . . ?
O00B Al04 O005 95.3(3) . . ?
O00B Al04 O008 92.0(3) . . ?
O00B Al04 O00D 80.3(3) . 2_556 ?
O00B Al04 O00K 169.7(3) . . ?
O00D Al04 Er01 137.9(2) 2_556 . ?
O00D Al04 Er02 43.04(18) 2_556 . ?
O00D Al04 O005 175.5(3) 2_556 . ?
O00D Al04 O008 90.6(3) 2_556 . ?
O00D Al04 O00K 89.7(3) 2_556 . ?
O00E Al04 Er01 39.97(18) . . ?
O00E Al04 Er02 111.58(19) . . ?
O00E Al04 O005 80.8(3) . . ?
O00E Al04 O008 168.6(3) . . ?
O00E Al04 O00B 96.5(3) . . ?
O00E Al04 O00D 98.4(3) . 2_556 ?
O00E Al04 O00K 87.5(3) . . ?
O00K Al04 Er01 92.9(2) . . ?
O00K Al04 Er02 129.6(2) . . ?
O00K Al04 O008 85.5(3) . . ?
Al04 O005 Er01 106.9(3) . . ?
C00V O005 Er01 124.9(5) . . ?
C00V O005 Al04 127.6(5) . . ?
C010 O006 Er01 167.2(6) . 7_566 ?
Al03 O007 Er01 103.4(2) . . ?
C00S O007 Er01 119.9(4) . . ?
C00S O007 Al03 124.1(5) . . ?
C00X O008 Al04 131.9(6) . . ?
Al03 O009 Er02 104.4(3) 2_556 . ?
C015 O009 Er02 123.6(5) . . ?
C015 O009 Al03 124.4(5) . 2_556 ?
Al03 O00A Er01 109.1(3) . . ?
C00Y O00A Er01 120.0(5) . . ?
C00Y O00A Al03 129.9(5) . . ?
Al04 O00B Er02 107.7(3) . . ?
C018 O00B Er02 119.2(5) . . ?
C018 O00B Al04 132.2(6) . . ?
C00W O00C Al03 131.9(6) . . ?
Al04 O00D Er02 103.8(3) 2_556 2_556 ?
C01A O00D Er02 118.4(5) . 2_556 ?
C01A O00D Al04 124.0(5) . 2_556 ?
Al04 O00E Er01 108.8(3) . . ?
C00Q O00E Er01 126.6(5) . . ?
C00Q O00E Al04 121.7(5) . . ?
C00W O00F Er02 127.8(6) . 2_556 ?
Al03 O00G Er02 105.6(3) . 2_556 ?
C012 O00G Er02 122.3(5) . 2_556 ?
C012 O00G Al03 127.7(6) . . ?
C00U O00H Er01 127.6(5) . . ?
C00X O00I Er02 127.3(6) . . ?
C00U O00J Al03 133.2(6) . . ?
C010 O00K Al04 133.1(7) . . ?
C00P N00L Er01 114.0(5) . . ?
C00P N00L C00T 108.6(6) . . ?
C00R N00L Er01 107.5(4) . . ?
C00R N00L C00P 110.2(7) . . ?
C00R N00L C00T 111.5(7) . . ?
C00T N00L Er01 105.0(5) . . ?
C00Z N00M Er01 103.5(5) . . ?
C00Z N00M C017 112.9(7) . . ?
C00Z N00M C01B 108.3(8) . . ?
C017 N00M Er01 107.1(5) . . ?
C017 N00M C01B 108.3(8) . . ?
C01B N00M Er01 116.8(6) . . ?
C014 N00N Er02 106.8(5) . 2_556 ?
C014 N00N C01C 109.0(8) . . ?
C014 N00N C01D 107.8(9) . . ?
C01C N00N Er02 113.9(7) . 2_556 ?
C01C N00N C01D 110.5(8) . . ?
C01D N00N Er02 108.7(5) . 2_556 ?
C011 N00O Er02 105.2(6) . . ?
C016 N00O Er02 103.8(5) . . ?
C016 N00O C011 112.8(8) . . ?
C016 N00O C019 107.7(8) . . ?
C019 N00O Er02 118.7(7) . . ?
C019 N00O C011 108.6(8) . . ?
N00L C00P H00A 109.5 . . ?
N00L C00P H00B 109.5 . . ?
N00L C00P H00C 109.5 . . ?
H00A C00P H00B 109.5 . . ?
H00A C00P H00C 109.5 . . ?
H00B C00P H00C 109.5 . . ?
O00E C00Q H00D 109.8 . . ?
O00E C00Q H00E 109.8 . . ?
O00E C00Q C00Z 109.6(7) . . ?
H00D C00Q H00E 108.2 . . ?
C00Z C00Q H00D 109.8 . . ?
C00Z C00Q H00E 109.8 . . ?
N00L C00R H00F 109.3 . . ?
N00L C00R H00G 109.3 . . ?
N00L C00R C00S 111.7(7) . . ?
H00F C00R H00G 107.9 . . ?
C00S C00R H00F 109.3 . . ?
C00S C00R H00G 109.3 . . ?
O007 C00S C00R 108.2(6) . . ?
O007 C00S H00H 110.1 . . ?
O007 C00S H00I 110.1 . . ?
C00R C00S H00H 110.1 . . ?
C00R C00S H00I 110.1 . . ?
H00H C00S H00I 108.4 . . ?
N00L C00T H00J 109.3 . . ?
N00L C00T H00K 109.3 . . ?
N00L C00T C00V 111.6(7) . . ?
H00J C00T H00K 108.0 . . ?
C00V C00T H00J 109.3 . . ?
C00V C00T H00K 109.3 . . ?
O00H C00U O00J 128.0(9) . . ?
O00H C00U H00U 116.0 . . ?
O00J C00U H00U 116.0 . . ?
O005 C00V C00T 109.6(7) . . ?
O005 C00V H00L 109.8 . . ?
O005 C00V H00M 109.8 . . ?
C00T C00V H00L 109.8 . . ?
C00T C00V H00M 109.8 . . ?
H00L C00V H00M 108.2 . . ?
O00C C00W H00W 116.0 . . ?
O00F C00W O00C 128.0(9) . . ?
O00F C00W H00W 116.0 . . ?
O008 C00X H00X 115.8 . . ?
O00I C00X O008 128.4(8) . . ?
O00I C00X H00X 115.8 . . ?
O00A C00Y H00N 109.9 . . ?
O00A C00Y H00O 109.9 . . ?
O00A C00Y C017 108.8(8) . . ?
H00N C00Y H00O 108.3 . . ?
C017 C00Y H00N 109.9 . . ?
C017 C00Y H00O 109.9 . . ?
N00M C00Z C00Q 111.7(7) . . ?
N00M C00Z H00P 109.3 . . ?
N00M C00Z H00Q 109.3 . . ?
C00Q C00Z H00P 109.3 . . ?
C00Q C00Z H00Q 109.3 . . ?
H00P C00Z H00Q 107.9 . . ?
O006 C010 H010 115.4 . . ?
O00K C010 O006 129.3(10) . . ?
O00K C010 H010 115.4 . . ?
N00O C011 H01A 108.5 . . ?
N00O C011 H01B 108.5 . . ?
N00O C011 C018 115.0(8) . . ?
H01A C011 H01B 107.5 . . ?
C018 C011 H01A 108.5 . . ?
C018 C011 H01B 108.5 . . ?
O00G C012 H01C 109.7 . . ?
O00G C012 H01D 109.7 . . ?
O00G C012 C014 109.8(9) . . ?
H01C C012 H01D 108.2 . . ?
C014 C012 H01C 109.7 . . ?
C014 C012 H01D 109.7 . . ?
C01E N013 C01H 126.3(16) . . ?
C01E N013 C01I 125.2(18) . . ?
C01H N013 C01I 107.7(17) . . ?
N00N C014 C012 111.0(9) . . ?
N00N C014 H01E 109.4 . . ?
N00N C014 H01F 109.4 . . ?
C012 C014 H01E 109.4 . . ?
C012 C014 H01F 109.4 . . ?
H01E C014 H01F 108.0 . . ?
O009 C015 H01G 109.1 . . ?
O009 C015 H01H 109.1 . . ?
O009 C015 C016 112.5(7) . . ?
H01G C015 H01H 107.8 . . ?
C016 C015 H01G 109.1 . . ?
C016 C015 H01H 109.1 . . ?
N00O C016 C015 111.6(8) . . ?
N00O C016 H01I 109.3 . . ?
N00O C016 H01J 109.3 . . ?
C015 C016 H01I 109.3 . . ?
C015 C016 H01J 109.3 . . ?
H01I C016 H01J 108.0 . . ?
N00M C017 C00Y 112.5(7) . . ?
N00M C017 H01K 109.1 . . ?
N00M C017 H01L 109.1 . . ?
C00Y C017 H01K 109.1 . . ?
C00Y C017 H01L 109.1 . . ?
H01K C017 H01L 107.8 . . ?
O00B C018 C011 109.5(9) . . ?
O00B C018 H01M 109.8 . . ?
O00B C018 H01N 109.8 . . ?
C011 C018 H01M 109.8 . . ?
C011 C018 H01N 109.8 . . ?
H01M C018 H01N 108.2 . . ?
N00O C019 H01O 109.5 . . ?
N00O C019 H01P 109.5 . . ?
N00O C019 H01Q 109.5 . . ?
H01O C019 H01P 109.5 . . ?
H01O C019 H01Q 109.5 . . ?
H01P C019 H01Q 109.5 . . ?
O00D C01A H01R 109.2 . . ?
O00D C01A H01S 109.2 . . ?
H01R C01A H01S 107.9 . . ?
C01D C01A O00D 112.1(8) . . ?
C01D C01A H01R 109.2 . . ?
C01D C01A H01S 109.2 . . ?
N00M C01B H01T 109.5 . . ?
N00M C01B H01U 109.5 . . ?
N00M C01B H01V 109.5 . . ?
H01T C01B H01U 109.5 . . ?
H01T C01B H01V 109.5 . . ?
H01U C01B H01V 109.5 . . ?
N00N C01C H01W 109.5 . . ?
N00N C01C H01X 109.5 . . ?
N00N C01C H01Y 109.5 . . ?
H01W C01C H01X 109.5 . . ?
H01W C01C H01Y 109.5 . . ?
H01X C01C H01Y 109.5 . . ?
N00N C01D H01Z 109.2 . . ?
N00N C01D H 109.2 . . ?
C01A C01D N00N 112.2(10) . . ?
C01A C01D H01Z 109.2 . . ?
C01A C01D H 109.2 . . ?
H01Z C01D H 107.9 . . ?
N013 C01E H01 117.9 . . ?
O01F C01E N013 124(2) . . ?
O01F C01E H01 117.9 . . ?
N013 C01H H0AA 109.5 . . ?
N013 C01H HA 109.5 . . ?
N013 C01H HB 109.5 . . ?
H0AA C01H HA 109.5 . . ?
H0AA C01H HB 109.5 . . ?
HA C01H HB 109.5 . . ?
N013 C01I H1AA 109.5 . . ?
N013 C01I HC 109.5 . . ?
N013 C01I HD 109.5 . . ?
H1AA C01I HC 109.5 . . ?
H1AA C01I HD 109.5 . . ?
HC C01I HD 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er01 Al03 O007 C00S 141.2(7) . . . . ?
Er01 Al03 O00A C00Y -168.1(9) . . . . ?
Er01 Al03 O00G Er02 131.33(19) . . . 2_556 ?
Er01 Al03 O00G C012 -72.3(8) . . . . ?
Er01 Al04 O005 C00V -172.1(8) . . . . ?
Er01 Al04 O00B Er02 156.3(2) . . . . ?
Er01 Al04 O00B C018 -35.5(9) . . . . ?
Er01 Al04 O00E C00Q 161.9(7) . . . . ?
Er01 O005 C00V C00T -25.2(9) . . . . ?
Er01 O006 C010 O00K -180(100) 7_566 . . . ?
Er01 O007 C00S C00R -43.4(8) . . . . ?
Er01 O00A C00Y C017 -56.9(9) . . . . ?
Er01 O00E C00Q C00Z 18.5(9) . . . . ?
Er01 O00H C00U O00J 1.2(15) . . . . ?
Er01 N00L C00R C00S -41.9(8) . . . . ?
Er01 N00L C00T C00V -46.5(8) . . . . ?
Er01 N00M C00Z C00Q 49.0(7) . . . . ?
Er01 N00M C017 C00Y -22.0(10) . . . . ?
Er02 Al03 O007 Er01 127.1(2) 2_556 . . . ?
Er02 Al03 O007 C00S -91.7(6) 2_556 . . . ?
Er02 Al03 O00A Er01 -161.08(17) 2_556 . . . ?
Er02 Al03 O00A C00Y 30.9(8) 2_556 . . . ?
Er02 Al03 O00G C012 156.4(9) 2_556 . . . ?
Er02 Al04 O005 Er01 -108.6(2) . . . . ?
Er02 Al04 O005 C00V 79.3(7) . . . . ?
Er02 Al04 O00B C018 168.2(11) . . . . ?
Er02 Al04 O00E Er01 130.40(18) . . . . ?
Er02 Al04 O00E C00Q -67.7(6) . . . . ?
Er02 O009 C015 C016 -20.6(11) . . . . ?
Er02 O00B C018 C011 55.5(10) . . . . ?
Er02 O00D C01A C01D 44.7(11) 2_556 . . . ?
Er02 O00F C00W O00C -5.5(15) 2_556 . . . ?
Er02 O00G C012 C014 36.1(11) 2_556 . . . ?
Er02 O00I C00X O008 -6.0(15) . . . . ?
Er02 N00N C014 C012 42.7(9) 2_556 . . . ?
Er02 N00N C01D C01A 33.2(10) 2_556 . . . ?
Er02 N00O C011 C018 19.1(10) . . . . ?
Er02 N00O C016 C015 -47.8(9) . . . . ?
Al03 O007 C00S C00R -178.8(5) . . . . ?
Al03 O009 C015 C016 124.1(7) 2_556 . . . ?
Al03 O00A C00Y C017 110.0(7) . . . . ?
Al03 O00C C00W O00F 8.2(16) . . . . ?
Al03 O00G C012 C014 -116.8(8) . . . . ?
Al03 O00J C00U O00H 9.8(16) . . . . ?
Al04 O005 C00V C00T 145.5(6) . . . . ?
Al04 O008 C00X O00I -6.3(15) . . . . ?
Al04 O00B C018 C011 -111.7(9) . . . . ?
Al04 O00D C01A C01D 178.4(8) 2_556 . . . ?
Al04 O00E C00Q C00Z -140.1(6) . . . . ?
Al04 O00K C010 O006 -179.7(8) . . . . ?
O005 Al04 O00B Er02 -162.6(3) . . . . ?
O005 Al04 O00B C018 5.6(9) . . . . ?
O005 Al04 O00E Er01 -2.5(3) . . . . ?
O005 Al04 O00E C00Q 159.4(6) . . . . ?
O007 Al03 O00A Er01 -21.3(3) . . . . ?
O007 Al03 O00A C00Y 170.7(8) . . . . ?
O008 Al04 O005 Er01 174.7(3) . . . . ?
O008 Al04 O005 C00V 2.6(7) . . . . ?
O008 Al04 O00B Er02 -71.7(3) . . . . ?
O008 Al04 O00B C018 96.6(9) . . . . ?
O008 Al04 O00E Er01 -45.6(16) . . . . ?
O008 Al04 O00E C00Q 116.4(15) . . . . ?
O009 Al03 O007 Er01 116.6(3) 2_556 . . . ?
O009 Al03 O007 C00S -102.2(6) 2_556 . . . ?
O009 Al03 O00A Er01 -118.4(3) 2_556 . . . ?
O009 Al03 O00A C00Y 73.5(8) 2_556 . . . ?
O009 Al03 O00G Er02 15.6(3) 2_556 . . 2_556 ?
O009 Al03 O00G C012 172.0(8) 2_556 . . . ?
O009 C015 C016 N00O 48.7(11) . . . . ?
O00A Al03 O007 Er01 19.5(3) . . . . ?
O00A Al03 O007 C00S 160.7(6) . . . . ?
O00A Al03 O00G Er02 113.5(3) . . . 2_556 ?
O00A Al03 O00G C012 -90.1(8) . . . . ?
O00A C00Y C017 N00M 48.6(11) . . . . ?
O00B Al04 O005 Er01 -93.3(3) . . . . ?
O00B Al04 O005 C00V 94.7(7) . . . . ?
O00B Al04 O00E Er01 91.9(3) . . . . ?
O00B Al04 O00E C00Q -106.2(6) . . . . ?
O00C Al03 O007 Er01 -154.5(3) . . . . ?
O00C Al03 O007 C00S -13.3(6) . . . . ?
O00C Al03 O00A Er01 15.5(18) . . . . ?
O00C Al03 O00A C00Y -152.6(16) . . . . ?
O00C Al03 O00G Er02 -72.5(3) . . . 2_556 ?
O00C Al03 O00G C012 83.9(8) . . . . ?
O00D Al04 O00B Er02 18.6(3) 2_556 . . . ?
O00D Al04 O00B C018 -173.2(9) 2_556 . . . ?
O00D Al04 O00E Er01 173.0(3) 2_556 . . . ?
O00D Al04 O00E C00Q -25.1(6) 2_556 . . . ?
O00D C01A C01D N00N -51.1(12) . . . . ?
O00E Al04 O005 Er01 2.5(2) . . . . ?
O00E Al04 O005 C00V -169.6(7) . . . . ?
O00E Al04 O00B Er02 116.1(3) . . . . ?
O00E Al04 O00B C018 -75.7(9) . . . . ?
O00E C00Q C00Z N00M -47.6(9) . . . . ?
O00G Al03 O00A Er01 158.7(3) . . . . ?
O00G Al03 O00A C00Y -9.3(8) . . . . ?
O00G C012 C014 N00N -52.6(11) . . . . ?
O00J Al03 O007 Er01 -74.3(3) . . . . ?
O00J Al03 O007 C00S 66.9(6) . . . . ?
O00J Al03 O00A Er01 68.2(3) . . . . ?
O00J Al03 O00A C00Y -99.9(8) . . . . ?
O00J Al03 O00G Er02 -152.7(3) . . . 2_556 ?
O00J Al03 O00G C012 3.7(8) . . . . ?
O00K Al04 O005 Er01 89.1(3) . . . . ?
O00K Al04 O005 C00V -82.9(7) . . . . ?
O00K Al04 O00B Er02 4(2) . . . . ?
O00K Al04 O00B C018 172.1(17) . . . . ?
O00K Al04 O00E Er01 -97.6(3) . . . . ?
O00K Al04 O00E C00Q 64.3(6) . . . . ?
N00L C00R C00S O007 56.7(9) . . . . ?
N00L C00T C00V O005 49.2(10) . . . . ?
N00O C011 C018 O00B -46.7(12) . . . . ?
C00P N00L C00R C00S 82.8(8) . . . . ?
C00P N00L C00T C00V -168.8(7) . . . . ?
C00R N00L C00T C00V 69.6(9) . . . . ?
C00T N00L C00R C00S -156.5(7) . . . . ?
C00Z N00M C017 C00Y 91.3(10) . . . . ?
C011 N00O C016 C015 65.6(10) . . . . ?
C014 N00N C01D C01A 148.5(9) . . . . ?
C016 N00O C011 C018 -93.4(10) . . . . ?
C017 N00M C00Z C00Q -66.5(9) . . . . ?
C019 N00O C011 C018 147.2(9) . . . . ?
C019 N00O C016 C015 -174.5(9) . . . . ?
C01B N00M C00Z C00Q 173.6(7) . . . . ?
C01B N00M C017 C00Y -148.8(9) . . . . ?
C01C N00N C014 C012 166.2(9) . . . . ?
C01C N00N C01D C01A -92.5(11) . . . . ?
C01D N00N C014 C012 -73.9(10) . . . . ?
C01H N013 C01E O01F 176.1(17) . . . . ?
C01I N013 C01E O01F 8(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 172.7 39.5 '2 N2H6'
2 0.000 0.500 1.000 172.7 39.5 '2 N2H6'
3 0.250 0.026 0.500 23.6 0.0 ?
4 0.250 0.474 0.000 23.6 0.0 ?
5 0.500 0.000 0.500 172.7 39.5 '2 N2H6'
6 0.500 0.500 0.000 172.7 39.5 '2 N2H6'
7 0.750 -0.026 0.500 23.6 0.0 ?
8 0.750 0.526 1.000 23.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.254
_oxdiff_exptl_absorpt_empirical_full_min 0.457
####################################################################### 
# 
# 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-195-Gd
_database_code_depnum_ccdc_archive 'CCDC 2335746'
loop_
_audit_author_name
_audit_author_address
'Qian-ru Sun'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-06-04 deposited with the CCDC.	2024-06-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_AlOC-195-Gd         
;
PROBLEM: Check Calcd Positive Resid. Density on      Gd01       1.68 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density close to the gadolinium atoms. These are mainly caused by the issues in crystal quality. Despite several attempts, we have not been able to obtain higher quality crystals of this compound.
;
# Added during the CSD deposition process: Tuesday 04 June 2024 11:22 AM
# end Validation Reply Form

_audit_creation_date             2024-06-03
_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        ?
_chemical_formula_moiety         '0.5(C95.97 H191.95 Al8 Gd8 N16 O64)'
_chemical_formula_sum            'C47.99 H95.97 Al4 Gd4 N8 O32'
_chemical_formula_weight         2034.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 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'
Gd Gd -3.5623 12.1113 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.5463(7)
_cell_length_b                   10.2945(2)
_cell_length_c                   29.7052(8)
_cell_angle_alpha                90
_cell_angle_beta                 117.751(3)
_cell_angle_gamma                90
_cell_volume                     7454.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12335
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.1460
_cell_measurement_theta_min      3.1350
_shelx_estimated_absorpt_T_max   0.245
_shelx_estimated_absorpt_T_min   0.245
_exptl_absorpt_coefficient_mu    19.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22513
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        52.925
_diffrn_reflns_theta_max         52.925
_diffrn_reflns_theta_min         4.009
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.975
_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     51.00  77.00   0.50    0.65    --   77.36-125.00-180.00   52
  2  ω     12.00  37.00   0.50    0.65    --   77.36 -41.00-140.00   50
  3  ω     80.00 149.00   0.50    0.65    --   77.36 125.00  30.00  138
  4  ω     79.00 104.00   0.50    0.65    --   77.36  41.00  11.00   50
  5  ω     -1.00  71.00   0.50    0.65    --   77.36 -38.00 120.00  144
  6  ω    -24.00  76.00   0.50    0.15    --   -0.55  41.00  11.00  200
  7  ω    -68.00   0.00   0.50    0.65    --  -78.46  38.00 120.00  136
  8  ω    -72.00   0.00   0.50    0.65    --  -78.46  41.00  11.00  144
  9  ω    -41.00  -8.00   0.50    0.65    --  -78.46  38.00-180.00   66
 10  ω    -68.00 -13.00   0.50    0.15    --   -0.55 -41.00-140.00  110
 11  ω   -156.00 -93.00   0.50    0.65    --  -78.46 -41.00-140.00  126
 12  ω    -55.00 -30.00   0.50    0.65    --  -78.46 125.00 120.00   50
 13  ω   -109.00 -62.00   0.50    0.65    --  -78.46 125.00 120.00   94
 14  ω    -71.00 -41.00   0.50    0.15    --   -0.55 -57.00 -90.00   60
 15  ω     -8.00  17.00   0.50    0.15    --   -0.55 -99.00-180.00   50
 16  ω   -147.00-121.00   0.50    0.65    --  -78.46-125.00   0.00   52
 17  ω   -118.00 -80.00   0.50    0.65    --  -78.46-125.00   0.00   76
 18  ω   -150.00-119.00   0.50    0.65    --  -78.46 -99.00 150.00   62
;
_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      0.0393797000
_diffrn_orient_matrix_UB_12      0.0293245000
_diffrn_orient_matrix_UB_13      0.0467466000
_diffrn_orient_matrix_UB_21      -0.0282706000
_diffrn_orient_matrix_UB_22      -0.0610369000
_diffrn_orient_matrix_UB_23      0.0201857000
_diffrn_orient_matrix_UB_31      0.0258406000
_diffrn_orient_matrix_UB_32      -0.1110775000
_diffrn_orient_matrix_UB_33      0.0012303000
_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                5058
_reflns_number_total             6430
_reflns_odcompleteness_completeness 99.72
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_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    ?
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6430
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.001
_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)+(0.0529P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1065
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H00A,H00B,H00C} of C00P, All C(H,H) groups, All C(H,H,H,
  H) groups
 At 1.5 times of:
  {H01T,H01U,H01V} of C019, {H01K,H01L,H01M} of C015, {H00L,H00M,H00N} of C00X
2. Restrained distances
 N00O-C01B
 1.43 with sigma of 0.02
 C01B-C3
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C01B) \\sim Ueq, Uanis(C01A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C01D) \\sim Ueq, Uanis(C018) \\sim Ueq, Uanis(C016) \\sim Ueq,
Uanis(C017) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C019) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01D) \\sim Ueq, Uanis(C01A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C017) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C011) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C01A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01D) \\sim Ueq, Uanis(C018) \\sim Ueq, Uanis(C014) \\sim Ueq,
Uanis(C017) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C014) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C015) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C015) \\sim Ueq, Uanis(C014) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: H01C(0.5) H01D(0.5) H01E(0.5) H01F(0.5) C014(0.8) H01I(0.8)
 H01J(0.8) C016(0.6) H01N(0.6) H01O(0.6) C017(0.5) H01P(0.5) H01Q(0.5)
 C018(0.5) H01R(0.5) H01S(0.5) C01A(0.6) H01W(0.6) H01X(0.6) C01D(0.66)
 H01Y(0.66) H(0.66) C1(0.5) H1A(0.5) H1B(0.5) C2(0.4) H2A(0.4) H2B(0.4)
 C3(0.33333) H3A(0.33333) H3B(0.33333) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) C01B(0.4) H01Z(0.4) HA(0.4)
 C8(0.2) H8A(0.2) H8B(0.2)
5.a Riding coordinates:
 C014(H01I,H01J), C015(H01K,H01L,H01M), C016(H01N,H01O), C019(H01T,H01U,H01V),
 C4(H4A,H4B), C01B(H01Z,HA), C8(H8A,H8B)
5.b Secondary CH2 refined with riding coordinates:
 C00R(H00D,H00E), C00T(H00F,H00G), C00V(H00H,H00I), C00W(H00J,H00K), C00Y(H00O,
 H00P), C00Z(H00R,H00T), C010(H01A,H01B), C011(H01C,H01D), C011(H01E,H01F),
 C012(H01G,H01H), C017(H01P,H01Q), C018(H01R,H01S), C01A(H01W,H01X), C01D(H01Y,
 H), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B)
5.c Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00S(H00S), C00U(H00U), C013(H013)
5.d Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00C), C00X(H00L,H00M,H00N)
;
_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
Gd01 Gd 0.13765(2) 0.37439(3) 0.57167(2) 0.02429(11) Uani 1 1 d . . . . .
Gd02 Gd 0.38435(2) 0.20972(4) 0.63699(2) 0.02646(11) Uani 1 1 d . . . . .
Al03 Al 0.26802(8) 0.27525(19) 0.64244(8) 0.0247(4) Uani 1 1 d . . . . .
Al04 Al 0.43122(8) 0.3085(2) 0.55641(8) 0.0283(4) Uani 1 1 d . . . . .
O005 O 0.07279(19) 0.2441(4) 0.50423(17) 0.0252(10) Uani 1 1 d . . . . .
O006 O 0.19792(18) 0.2051(4) 0.61962(19) 0.0288(11) Uani 1 1 d . . . . .
O007 O 0.47112(18) 0.1109(4) 0.65964(18) 0.0286(10) Uani 1 1 d . . . . .
O008 O 0.3829(2) 0.0903(5) 0.70560(19) 0.0328(11) Uani 1 1 d . . . . .
O009 O 0.5647(2) 0.5056(5) 0.5689(2) 0.0416(13) Uani 1 1 d . . . . .
O00A O 0.4895(2) 0.1825(5) 0.5976(2) 0.0373(12) Uani 1 1 d . . . . .
O00B O 0.4301(2) 0.3727(5) 0.61474(18) 0.0348(12) Uani 1 1 d . . . . .
O00C O 0.3005(2) 0.1483(5) 0.6988(2) 0.0417(13) Uani 1 1 d . . . . .
O00D O 0.2906(2) 0.1711(6) 0.60511(19) 0.0421(13) Uani 1 1 d . . . . .
O00E O 0.1730(2) 0.4436(5) 0.65881(19) 0.0346(11) Uani 1 1 d . . . . .
O00F O 0.3783(2) 0.2002(6) 0.5567(2) 0.0506(16) Uani 1 1 d . . . . .
O00G O 0.3358(2) 0.3531(5) 0.6614(2) 0.0406(13) Uani 1 1 d . . . . .
N00H N 0.0882(2) 0.2019(5) 0.6023(2) 0.0279(13) Uani 1 1 d . . . . .
O00I O 0.2607(2) 0.3751(6) 0.6948(2) 0.0517(15) Uani 1 1 d . . . . .
O00J O 0.2282(2) 0.3927(5) 0.5918(2) 0.0497(16) Uani 1 1 d . . . . .
N00K N 0.4499(2) 0.3510(6) 0.7159(2) 0.0338(14) Uani 1 1 d . . . . .
O00L O 0.1164(3) 0.4308(5) 0.4882(2) 0.0534(16) Uani 1 1 d . . . . .
N00M N 0.3555(3) -0.0287(6) 0.5970(3) 0.0428(17) Uani 1 1 d . . . . .
O00N O 0.4909(3) 0.4228(7) 0.5667(3) 0.068(2) Uani 1 1 d . . . . .
N00O N 0.1676(3) 0.6175(6) 0.5622(3) 0.055(2) Uani 1 1 d D . . . .
C00P C 0.0791(3) 0.2443(8) 0.6440(3) 0.0380(18) Uani 1 1 d . . . . .
H00A H 0.057467 0.324472 0.634506 0.046 Uiso 1 1 calc GR . . . .
H00B H 0.114520 0.260462 0.673909 0.046 Uiso 1 1 calc GR . . . .
H00C H 0.059254 0.176752 0.651996 0.046 Uiso 1 1 calc GR . . . .
C00Q C 0.4988(3) 0.1197(7) 0.6368(3) 0.0366(18) Uani 1 1 d . . . . .
H00Q H 0.532106 0.071580 0.651276 0.044 Uiso 1 1 calc R . . . .
C00R C 0.4903(3) 0.4114(9) 0.7031(3) 0.045(2) Uani 1 1 d . . . . .
H00D H 0.518242 0.345762 0.706796 0.054 Uiso 1 1 calc R . . . .
H00E H 0.509271 0.482329 0.727516 0.054 Uiso 1 1 calc R . . . .
C00S C 0.3462(3) 0.0882(8) 0.7188(3) 0.043(2) Uani 1 1 d . . . . .
H00S H 0.353072 0.035085 0.747270 0.051 Uiso 1 1 calc R . . . .
C00T C 0.0350(3) 0.1754(8) 0.5585(3) 0.0368(18) Uani 1 1 d . . . . .
H00F H 0.010281 0.250076 0.553294 0.044 Uiso 1 1 calc R . . . .
H00G H 0.018519 0.098140 0.565867 0.044 Uiso 1 1 calc R . . . .
C00U C 0.2193(3) 0.4264(8) 0.6955(3) 0.0387(18) Uani 1 1 d . . . . .
H00U H 0.224061 0.455056 0.727691 0.046 Uiso 1 1 calc R . . . .
C00V C 0.0389(3) 0.1517(8) 0.5098(3) 0.0386(19) Uani 1 1 d . . . . .
H00H H 0.053824 0.063732 0.510656 0.046 Uiso 1 1 calc R . . . .
H00I H 0.001834 0.156241 0.480260 0.046 Uiso 1 1 calc R . . . .
C00W C 0.4654(4) 0.4649(8) 0.6504(3) 0.053(2) Uani 1 1 d . . . . .
H00J H 0.444326 0.544377 0.648717 0.063 Uiso 1 1 calc R . . . .
H00K H 0.494796 0.489128 0.641747 0.063 Uiso 1 1 calc R . . . .
C00X C 0.4803(4) 0.2804(9) 0.7631(3) 0.055(2) Uani 1 1 d . . . . .
H00L H 0.455167 0.225389 0.769517 0.083 Uiso 1 1 calc GR . . . .
H00M H 0.498312 0.342219 0.791212 0.083 Uiso 1 1 calc GR . . . .
H00N H 0.508165 0.226005 0.760611 0.083 Uiso 1 1 calc GR . . . .
C00Y C 0.1220(5) 0.5600(9) 0.4723(4) 0.072(3) Uani 1 1 d . . . . .
H00O H 0.088891 0.582644 0.440408 0.087 Uiso 1 1 calc R . . . .
H00P H 0.154086 0.563261 0.465715 0.087 Uiso 1 1 calc R . . . .
C00Z C 0.1232(3) 0.0851(8) 0.6169(4) 0.047(2) Uani 1 1 d . . . . .
H00R H 0.117647 0.038293 0.585797 0.056 Uiso 1 1 calc R . . . .
H00T H 0.111673 0.026548 0.636698 0.056 Uiso 1 1 calc R . . . .
C010 C 0.1833(3) 0.1163(7) 0.6483(4) 0.044(2) Uani 1 1 d . . . . .
H01A H 0.190182 0.155908 0.681079 0.052 Uiso 1 1 calc R . . . .
H01B H 0.205529 0.036024 0.655437 0.052 Uiso 1 1 calc R . . . .
C011 C 0.4164(4) 0.4443(9) 0.7253(4) 0.060(3) Uani 1 1 d . U . . .
H01C H 0.436318 0.466917 0.761845 0.072 Uiso 0.5 1 calc R . P A 1
H01D H 0.415399 0.523904 0.706178 0.072 Uiso 0.5 1 calc R . P A 1
H01E H 0.436009 0.528495 0.734114 0.072 Uiso 0.5 1 calc R . P B 2
H01F H 0.412631 0.415125 0.755255 0.072 Uiso 0.5 1 calc R . P B 2
C012 C 0.1296(5) 0.6562(10) 0.5133(5) 0.077(3) Uani 1 1 d . . . . .
H01G H 0.141567 0.740186 0.505573 0.093 Uiso 1 1 calc R . . . .
H01H H 0.093720 0.670537 0.512667 0.093 Uiso 1 1 calc R . . . .
C013 C 0.5283(5) 0.4311(12) 0.5614(6) 0.088(4) Uani 1 1 d . . . . .
H013 H 0.532722 0.354233 0.546071 0.106 Uiso 1 1 calc R . . . .
C014 C 0.3484(5) -0.0101(11) 0.5426(4) 0.053(3) Uani 0.8 1 d . U P C 1
H01I H 0.381123 -0.048830 0.542179 0.064 Uiso 0.8 1 d R . P C 1
H01J H 0.315383 -0.060290 0.519759 0.064 Uiso 0.8 1 d R . P C 1
C015 C 0.3892(6) -0.1356(10) 0.6216(5) 0.088(4) Uani 1 1 d . U . . .
H01K H 0.397186 -0.210604 0.599075 0.133 Uiso 1 1 d R . . . .
H01L H 0.419336 -0.097904 0.641005 0.133 Uiso 1 1 d R . . . .
H01M H 0.369906 -0.189114 0.635725 0.133 Uiso 1 1 d R . . . .
C016 C 0.2957(5) -0.0348(13) 0.5784(5) 0.037(3) Uani 0.6 1 d . U P C 1
H01N H 0.296936 -0.111526 0.563364 0.045 Uiso 0.6 1 d R . P C 1
H01O H 0.291226 -0.081106 0.605454 0.045 Uiso 0.6 1 d R . P C 1
C017 C 0.2614(6) 0.0875(15) 0.5680(6) 0.032(3) Uani 0.5 1 d . U P C 1
H01P H 0.253498 0.124474 0.534481 0.038 Uiso 0.5 1 calc R . P C 1
H01Q H 0.226107 0.067844 0.567819 0.038 Uiso 0.5 1 calc R . P C 1
C018 C 0.3411(6) 0.1280(12) 0.5189(5) 0.026(3) Uani 0.5 1 d . U P C 1
H01R H 0.348351 0.127244 0.489216 0.031 Uiso 0.5 1 calc R . P C 1
H01S H 0.303494 0.161069 0.507948 0.031 Uiso 0.5 1 calc R . P C 1
C019 C 0.1682(6) 0.7096(10) 0.6005(5) 0.101(4) Uani 1 1 d . U . . .
H01T H 0.136269 0.692202 0.605795 0.152 Uiso 1 1 d R . . . .
H01U H 0.149069 0.795352 0.577265 0.152 Uiso 1 1 d R . . . .
H01V H 0.181729 0.745952 0.638535 0.152 Uiso 1 1 d R . . . .
C01A C 0.2262(6) 0.6065(13) 0.5679(7) 0.049(4) Uani 0.6 1 d . U P D 1
H01W H 0.228844 0.662845 0.542096 0.059 Uiso 0.6 1 calc R . P D 1
H01X H 0.252682 0.639224 0.601854 0.059 Uiso 0.6 1 calc R . P D 1
C01D C 0.2411(6) 0.4778(13) 0.5621(6) 0.051(3) Uani 0.66 1 d . U P D 1
H01Y H 0.221147 0.451759 0.525882 0.061 Uiso 0.66 1 calc R . P D 1
H H 0.280942 0.473950 0.572897 0.061 Uiso 0.66 1 calc R . P D 1
C1 C 0.2678(5) 0.0268(12) 0.5956(6) 0.024(3) Uani 0.5 1 d . . P C 2
H1A H 0.245847 0.014153 0.613826 0.028 Uiso 0.5 1 calc R . P C 2
H1B H 0.242783 0.015852 0.558801 0.028 Uiso 0.5 1 calc R . P C 2
C2 C 0.3098(8) -0.075(2) 0.6117(10) 0.042(5) Uani 0.4 1 d . U P C 2
H2A H 0.293413 -0.157528 0.594534 0.050 Uiso 0.4 1 calc R . P C 2
H2B H 0.326147 -0.088000 0.648948 0.050 Uiso 0.4 1 calc R . P C 2
C3 C 0.2559(9) 0.532(2) 0.6026(10) 0.040(5) Uani 0.3333 1 d D U P D 2
H3A H 0.285835 0.533734 0.638047 0.048 Uiso 0.3333 1 calc R . P D 2
H3B H 0.272866 0.544674 0.579962 0.048 Uiso 0.3333 1 calc R . P D 2
C4 C 0.3768(7) 0.0512(15) 0.5371(6) 0.036(4) Uani 0.5 1 d . . P C 2
H4A H 0.338793 0.034807 0.510433 0.044 Uiso 0.5 1 d R . P C 2
H4B H 0.402043 0.047247 0.521983 0.044 Uiso 0.5 1 d R . P C 2
C5 C 0.3649(7) 0.4181(19) 0.7148(7) 0.046(4) Uani 0.5 1 d . U P E 1
H5A H 0.345636 0.499222 0.714825 0.055 Uiso 0.5 1 calc R . P E 1
H5B H 0.364387 0.358841 0.740781 0.055 Uiso 0.5 1 calc R . P E 1
C6 C 0.3590(6) 0.4664(14) 0.6812(7) 0.035(3) Uani 0.5 1 d . U P E 2
H6A H 0.336146 0.513412 0.693552 0.042 Uiso 0.5 1 calc R . P E 2
H6B H 0.361457 0.520254 0.654705 0.042 Uiso 0.5 1 calc R . P E 2
C01B C 0.2221(8) 0.637(3) 0.5963(13) 0.094(11) Uani 0.4 1 d D U P D 2
H01Z H 0.234341 0.701598 0.578997 0.113 Uiso 0.4 1 d R . P D 2
HA H 0.238111 0.710918 0.622227 0.113 Uiso 0.4 1 d R . P D 2
C8 C 0.394(2) -0.066(5) 0.5784(19) 0.056(12) Uani 0.2 1 d . U P C 2
H8A H 0.432087 -0.059391 0.605290 0.068 Uiso 0.2 1 d R . P C 2
H8B H 0.386647 -0.153581 0.563180 0.068 Uiso 0.2 1 d R . P C 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
Gd01 Al04 3.437(2) 2_556 ?
Gd01 O005 2.381(5) . ?
Gd01 O006 2.371(4) . ?
Gd01 O009 2.328(5) 6_565 ?
Gd01 O00E 2.410(5) . ?
Gd01 N00H 2.644(5) . ?
Gd01 O00J 2.286(5) . ?
Gd01 O00L 2.340(5) . ?
Gd01 N00O 2.690(6) . ?
Gd02 O007 2.388(4) . ?
Gd02 O008 2.397(5) . ?
Gd02 O00B 2.369(5) . ?
Gd02 O00D 2.334(5) . ?
Gd02 O00F 2.313(5) . ?
Gd02 O00G 2.322(5) . ?
Gd02 N00K 2.632(6) . ?
Gd02 N00M 2.681(6) . ?
Al03 O006 1.869(5) . ?
Al03 O00C 1.978(5) . ?
Al03 O00D 1.846(5) . ?
Al03 O00G 1.863(5) . ?
Al03 O00I 1.952(6) . ?
Al03 O00J 1.843(5) . ?
Al04 O005 1.874(5) 2_556 ?
Al04 O00A 1.981(6) . ?
Al04 O00B 1.869(5) . ?
Al04 O00F 1.839(5) . ?
Al04 O00L 1.856(6) 2_556 ?
Al04 O00N 1.928(6) . ?
O005 C00V 1.395(8) . ?
O006 C010 1.428(8) . ?
O007 C00Q 1.237(9) . ?
O008 C00S 1.241(9) . ?
O009 C013 1.198(11) . ?
O00A C00Q 1.251(9) . ?
O00B C00W 1.418(9) . ?
O00C C00S 1.275(9) . ?
O00D C017 1.334(15) . ?
O00D C1 1.586(14) . ?
O00E C00U 1.245(9) . ?
O00F C018 1.341(14) . ?
O00F C4 1.635(16) . ?
O00G C5 1.556(17) . ?
O00G C6 1.328(15) . ?
N00H C00P 1.441(9) . ?
N00H C00T 1.463(9) . ?
N00H C00Z 1.474(9) . ?
O00I C00U 1.266(9) . ?
O00J C01D 1.401(12) . ?
O00J C3 1.59(2) . ?
N00K C00R 1.474(10) . ?
N00K C00X 1.450(11) . ?
N00K C011 1.445(10) . ?
O00L C00Y 1.444(10) . ?
N00M C014 1.545(14) . ?
N00M C015 1.406(13) . ?
N00M C016 1.475(14) . ?
N00M C2 1.59(2) . ?
N00M C8 1.44(5) . ?
O00N C013 1.113(11) . ?
N00O C012 1.396(14) . ?
N00O C019 1.475(14) . ?
N00O C01A 1.546(17) . ?
N00O C01B 1.380(18) . ?
C00P H00A 0.9800 . ?
C00P H00B 0.9800 . ?
C00P H00C 0.9800 . ?
C00Q H00Q 0.9500 . ?
C00R H00D 0.9900 . ?
C00R H00E 0.9900 . ?
C00R C00W 1.490(12) . ?
C00S H00S 0.9500 . ?
C00T H00F 0.9900 . ?
C00T H00G 0.9900 . ?
C00T C00V 1.519(10) . ?
C00U H00U 0.9500 . ?
C00V H00H 0.9900 . ?
C00V H00I 0.9900 . ?
C00W H00J 0.9900 . ?
C00W H00K 0.9900 . ?
C00X H00L 0.9800 . ?
C00X H00M 0.9800 . ?
C00X H00N 0.9800 . ?
C00Y H00O 0.9900 . ?
C00Y H00P 0.9900 . ?
C00Y C012 1.507(16) . ?
C00Z H00R 0.9900 . ?
C00Z H00T 0.9900 . ?
C00Z C010 1.510(11) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C011 H01E 0.9900 . ?
C011 H01F 0.9900 . ?
C011 C5 1.331(19) . ?
C011 C6 1.530(18) . ?
C012 H01G 0.9900 . ?
C012 H01H 0.9900 . ?
C013 H013 0.9500 . ?
C014 H01I 0.9901 . ?
C014 H01J 0.9899 . ?
C014 C018 1.558(17) . ?
C015 H01K 1.1094 . ?
C015 H01L 0.8524 . ?
C015 H01M 0.9839 . ?
C016 H01N 0.9158 . ?
C016 H01O 0.9900 . ?
C016 C017 1.52(2) . ?
C017 H01P 0.9900 . ?
C017 H01Q 0.9900 . ?
C018 H01R 0.9900 . ?
C018 H01S 0.9900 . ?
C019 H01T 0.9799 . ?
C019 H01U 1.0930 . ?
C019 H01V 1.0785 . ?
C01A H01W 0.9900 . ?
C01A H01X 0.9900 . ?
C01A C01D 1.42(2) . ?
C01D H01Y 0.9900 . ?
C01D H 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.46(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C01B 1.375(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9899 . ?
C4 C8 1.62(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C01B H01Z 0.9902 . ?
C01B HA 1.0263 . ?
C8 H8A 0.9901 . ?
C8 H8B 0.9899 . ?

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
O005 Gd01 Al04 31.40(11) . 2_556 ?
O005 Gd01 O00E 147.10(15) . . ?
O005 Gd01 N00H 66.81(16) . . ?
O005 Gd01 N00O 125.6(2) . . ?
O006 Gd01 Al04 113.02(12) . 2_556 ?
O006 Gd01 O005 97.61(16) . . ?
O006 Gd01 O00E 75.66(17) . . ?
O006 Gd01 N00H 68.19(16) . . ?
O006 Gd01 N00O 125.7(2) . . ?
O009 Gd01 Al04 92.47(14) 6_565 2_556 ?
O009 Gd01 O005 88.40(17) 6_565 . ?
O009 Gd01 O006 139.74(17) 6_565 . ?
O009 Gd01 O00E 77.97(17) 6_565 . ?
O009 Gd01 N00H 78.11(18) 6_565 . ?
O009 Gd01 O00L 92.5(2) 6_565 . ?
O009 Gd01 N00O 78.7(2) 6_565 . ?
O00E Gd01 Al04 170.39(12) . 2_556 ?
O00E Gd01 N00H 81.04(17) . . ?
O00E Gd01 N00O 81.2(2) . . ?
N00H Gd01 Al04 98.11(13) . 2_556 ?
N00H Gd01 N00O 153.2(2) . . ?
O00J Gd01 Al04 106.14(16) . 2_556 ?
O00J Gd01 O005 124.5(2) . . ?
O00J Gd01 O006 61.98(16) . . ?
O00J Gd01 O009 141.7(2) . 6_565 ?
O00J Gd01 O00E 81.32(19) . . ?
O00J Gd01 N00H 129.79(17) . . ?
O00J Gd01 O00L 87.7(2) . . ?
O00J Gd01 N00O 66.4(2) . . ?
O00L Gd01 Al04 30.60(14) . 2_556 ?
O00L Gd01 O005 61.90(16) . . ?
O00L Gd01 O006 125.4(2) . . ?
O00L Gd01 O00E 147.26(18) . . ?
O00L Gd01 N00H 128.06(19) . . ?
O00L Gd01 N00O 66.2(2) . . ?
N00O Gd01 Al04 96.08(19) . 2_556 ?
O007 Gd02 O008 87.32(16) . . ?
O007 Gd02 N00K 78.65(17) . . ?
O007 Gd02 N00M 77.65(17) . . ?
O008 Gd02 N00K 78.57(18) . . ?
O008 Gd02 N00M 77.82(19) . . ?
O00B Gd02 O007 77.75(16) . . ?
O00B Gd02 O008 145.31(17) . . ?
O00B Gd02 N00K 67.93(18) . . ?
O00B Gd02 N00M 127.63(18) . . ?
O00D Gd02 O007 144.59(18) . . ?
O00D Gd02 O008 78.68(19) . . ?
O00D Gd02 O00B 129.72(19) . . ?
O00D Gd02 N00K 128.74(18) . . ?
O00D Gd02 N00M 67.71(19) . . ?
O00F Gd02 O007 81.65(19) . . ?
O00F Gd02 O008 146.4(2) . . ?
O00F Gd02 O00B 62.29(18) . . ?
O00F Gd02 O00D 92.26(18) . . ?
O00F Gd02 O00G 124.9(2) . . ?
O00F Gd02 N00K 129.19(19) . . ?
O00F Gd02 N00M 68.9(2) . . ?
O00G Gd02 O007 145.97(18) . . ?
O00G Gd02 O008 79.64(17) . . ?
O00G Gd02 O00B 95.44(17) . . ?
O00G Gd02 O00D 63.01(18) . . ?
O00G Gd02 N00K 68.06(18) . . ?
O00G Gd02 N00M 128.73(17) . . ?
N00K Gd02 N00M 147.1(2) . . ?
O006 Al03 O00C 92.0(2) . . ?
O006 Al03 O00I 91.1(2) . . ?
O00D Al03 O006 97.9(2) . . ?
O00D Al03 O00C 88.7(3) . . ?
O00D Al03 O00G 82.0(2) . . ?
O00D Al03 O00I 166.7(3) . . ?
O00G Al03 O006 176.0(3) . . ?
O00G Al03 O00C 91.9(2) . . ?
O00G Al03 O00I 89.6(3) . . ?
O00I Al03 O00C 81.2(3) . . ?
O00J Al03 O006 80.5(2) . . ?
O00J Al03 O00C 170.9(2) . . ?
O00J Al03 O00D 97.4(3) . . ?
O00J Al03 O00G 95.5(3) . . ?
O00J Al03 O00I 93.6(3) . . ?
O005 Al04 Gd01 41.46(14) 2_556 2_556 ?
O005 Al04 O00A 91.7(2) 2_556 . ?
O005 Al04 O00N 91.8(2) 2_556 . ?
O00A Al04 Gd01 133.12(16) . 2_556 ?
O00B Al04 Gd01 135.86(18) . 2_556 ?
O00B Al04 O005 176.1(2) . 2_556 ?
O00B Al04 O00A 91.0(2) . . ?
O00B Al04 O00N 91.1(3) . . ?
O00F Al04 Gd01 95.47(19) . 2_556 ?
O00F Al04 O005 95.7(2) . 2_556 ?
O00F Al04 O00A 90.9(3) . . ?
O00F Al04 O00B 81.6(2) . . ?
O00F Al04 O00L 96.7(3) . 2_556 ?
O00F Al04 O00N 171.6(3) . . ?
O00L Al04 Gd01 39.94(16) 2_556 2_556 ?
O00L Al04 O005 81.3(2) 2_556 2_556 ?
O00L Al04 O00A 170.1(3) 2_556 . ?
O00L Al04 O00B 96.3(2) 2_556 . ?
O00L Al04 O00N 88.0(3) 2_556 . ?
O00N Al04 Gd01 92.6(2) . 2_556 ?
O00N Al04 O00A 85.2(3) . . ?
Al04 O005 Gd01 107.14(19) 2_556 . ?
C00V O005 Gd01 124.5(4) . . ?
C00V O005 Al04 127.7(4) . 2_556 ?
Al03 O006 Gd01 104.48(19) . . ?
C010 O006 Gd01 121.1(4) . . ?
C010 O006 Al03 124.1(5) . . ?
C00Q O007 Gd02 127.4(5) . . ?
C00S O008 Gd02 128.0(5) . . ?
C013 O009 Gd01 168.8(7) . 6_665 ?
C00Q O00A Al04 132.1(5) . . ?
Al04 O00B Gd02 104.4(2) . . ?
C00W O00B Gd02 122.3(4) . . ?
C00W O00B Al04 128.9(5) . . ?
C00S O00C Al03 132.4(5) . . ?
Al03 O00D Gd02 106.0(2) . . ?
C017 O00D Gd02 125.0(7) . . ?
C017 O00D Al03 129.0(7) . . ?
C1 O00D Gd02 120.3(6) . . ?
C1 O00D Al03 115.8(6) . . ?
C00U O00E Gd01 129.4(5) . . ?
Al04 O00F Gd02 107.6(2) . . ?
C018 O00F Gd02 123.3(6) . . ?
C018 O00F Al04 129.1(6) . . ?
C4 O00F Gd02 112.6(7) . . ?
C4 O00F Al04 117.1(7) . . ?
Al03 O00G Gd02 105.9(2) . . ?
C5 O00G Gd02 119.6(7) . . ?
C5 O00G Al03 117.4(7) . . ?
C6 O00G Gd02 118.0(7) . . ?
C6 O00G Al03 135.9(7) . . ?
C00P N00H Gd01 114.6(4) . . ?
C00P N00H C00T 108.6(5) . . ?
C00P N00H C00Z 110.1(6) . . ?
C00T N00H Gd01 106.4(4) . . ?
C00T N00H C00Z 110.9(6) . . ?
C00Z N00H Gd01 106.2(4) . . ?
C00U O00I Al03 131.3(5) . . ?
Al03 O00J Gd01 108.7(2) . . ?
C01D O00J Gd01 117.0(6) . . ?
C01D O00J Al03 134.0(6) . . ?
C3 O00J Gd01 119.3(8) . . ?
C3 O00J Al03 112.4(9) . . ?
C00R N00K Gd02 106.8(4) . . ?
C00X N00K Gd02 115.6(5) . . ?
C00X N00K C00R 107.2(7) . . ?
C011 N00K Gd02 107.7(5) . . ?
C011 N00K C00R 113.4(7) . . ?
C011 N00K C00X 106.3(7) . . ?
Al04 O00L Gd01 109.5(2) 2_556 . ?
C00Y O00L Gd01 124.3(6) . . ?
C00Y O00L Al04 122.7(6) . 2_556 ?
C014 N00M Gd02 102.6(5) . . ?
C015 N00M Gd02 119.9(6) . . ?
C015 N00M C014 111.9(8) . . ?
C015 N00M C016 120.8(9) . . ?
C015 N00M C2 92.2(11) . . ?
C015 N00M C8 65(2) . . ?
C016 N00M Gd02 104.7(6) . . ?
C016 N00M C014 92.3(8) . . ?
C2 N00M Gd02 105.0(8) . . ?
C8 N00M Gd02 107.0(19) . . ?
C8 N00M C2 147(2) . . ?
C013 O00N Al04 143.2(8) . . ?
C012 N00O Gd01 104.9(6) . . ?
C012 N00O C019 110.6(8) . . ?
C012 N00O C01A 111.9(10) . . ?
C019 N00O Gd01 114.3(7) . . ?
C019 N00O C01A 109.1(10) . . ?
C01A N00O Gd01 106.0(6) . . ?
C01B N00O Gd01 109.9(13) . . ?
C01B N00O C012 139.0(17) . . ?
C01B N00O C019 74.0(15) . . ?
N00H C00P H00A 109.5 . . ?
N00H C00P H00B 109.5 . . ?
N00H C00P H00C 109.5 . . ?
H00A C00P H00B 109.5 . . ?
H00A C00P H00C 109.5 . . ?
H00B C00P H00C 109.5 . . ?
O007 C00Q O00A 129.5(7) . . ?
O007 C00Q H00Q 115.3 . . ?
O00A C00Q H00Q 115.3 . . ?
N00K C00R H00D 109.0 . . ?
N00K C00R H00E 109.0 . . ?
N00K C00R C00W 113.1(7) . . ?
H00D C00R H00E 107.8 . . ?
C00W C00R H00D 109.0 . . ?
C00W C00R H00E 109.0 . . ?
O008 C00S O00C 128.0(7) . . ?
O008 C00S H00S 116.0 . . ?
O00C C00S H00S 116.0 . . ?
N00H C00T H00F 109.0 . . ?
N00H C00T H00G 109.0 . . ?
N00H C00T C00V 113.0(6) . . ?
H00F C00T H00G 107.8 . . ?
C00V C00T H00F 109.0 . . ?
C00V C00T H00G 109.0 . . ?
O00E C00U O00I 127.5(7) . . ?
O00E C00U H00U 116.2 . . ?
O00I C00U H00U 116.2 . . ?
O005 C00V C00T 110.5(6) . . ?
O005 C00V H00H 109.5 . . ?
O005 C00V H00I 109.5 . . ?
C00T C00V H00H 109.5 . . ?
C00T C00V H00I 109.5 . . ?
H00H C00V H00I 108.1 . . ?
O00B C00W C00R 111.0(7) . . ?
O00B C00W H00J 109.4 . . ?
O00B C00W H00K 109.4 . . ?
C00R C00W H00J 109.4 . . ?
C00R C00W H00K 109.4 . . ?
H00J C00W H00K 108.0 . . ?
N00K C00X H00L 109.5 . . ?
N00K C00X H00M 109.5 . . ?
N00K C00X H00N 109.5 . . ?
H00L C00X H00M 109.5 . . ?
H00L C00X H00N 109.5 . . ?
H00M C00X H00N 109.5 . . ?
O00L C00Y H00O 109.7 . . ?
O00L C00Y H00P 109.7 . . ?
O00L C00Y C012 109.6(8) . . ?
H00O C00Y H00P 108.2 . . ?
C012 C00Y H00O 109.7 . . ?
C012 C00Y H00P 109.7 . . ?
N00H C00Z H00R 109.0 . . ?
N00H C00Z H00T 109.0 . . ?
N00H C00Z C010 112.8(6) . . ?
H00R C00Z H00T 107.8 . . ?
C010 C00Z H00R 109.0 . . ?
C010 C00Z H00T 109.0 . . ?
O006 C010 C00Z 107.5(6) . . ?
O006 C010 H01A 110.2 . . ?
O006 C010 H01B 110.2 . . ?
C00Z C010 H01A 110.2 . . ?
C00Z C010 H01B 110.2 . . ?
H01A C010 H01B 108.5 . . ?
N00K C011 H01C 106.9 . . ?
N00K C011 H01D 106.9 . . ?
N00K C011 H01E 108.4 . . ?
N00K C011 H01F 108.4 . . ?
N00K C011 C6 115.6(8) . . ?
H01C C011 H01D 106.7 . . ?
H01E C011 H01F 107.4 . . ?
C5 C011 N00K 121.8(10) . . ?
C5 C011 H01C 106.9 . . ?
C5 C011 H01D 106.9 . . ?
C6 C011 H01E 108.4 . . ?
C6 C011 H01F 108.4 . . ?
N00O C012 C00Y 114.0(9) . . ?
N00O C012 H01G 108.7 . . ?
N00O C012 H01H 108.7 . . ?
C00Y C012 H01G 108.7 . . ?
C00Y C012 H01H 108.7 . . ?
H01G C012 H01H 107.6 . . ?
O009 C013 H013 109.7 . . ?
O00N C013 O009 140.5(11) . . ?
O00N C013 H013 109.7 . . ?
N00M C014 H01I 106.9 . . ?
N00M C014 H01J 106.3 . . ?
N00M C014 C018 120.8(9) . . ?
H01I C014 H01J 109.5 . . ?
C018 C014 H01I 106.8 . . ?
C018 C014 H01J 106.4 . . ?
N00M C015 H01K 119.9 . . ?
N00M C015 H01L 101.2 . . ?
N00M C015 H01M 107.7 . . ?
H01K C015 H01L 108.6 . . ?
H01K C015 H01M 99.5 . . ?
H01L C015 H01M 121.1 . . ?
N00M C016 H01N 86.1 . . ?
N00M C016 H01O 105.0 . . ?
N00M C016 C017 121.5(10) . . ?
H01N C016 H01O 91.6 . . ?
C017 C016 H01N 140.9 . . ?
C017 C016 H01O 105.3 . . ?
O00D C017 C016 106.7(12) . . ?
O00D C017 H01P 110.4 . . ?
O00D C017 H01Q 110.4 . . ?
C016 C017 H01P 110.4 . . ?
C016 C017 H01Q 110.4 . . ?
H01P C017 H01Q 108.6 . . ?
O00F C018 C014 103.8(11) . . ?
O00F C018 H01R 111.0 . . ?
O00F C018 H01S 111.0 . . ?
C014 C018 H01R 111.0 . . ?
C014 C018 H01S 111.0 . . ?
H01R C018 H01S 109.0 . . ?
N00O C019 H01T 108.5 . . ?
N00O C019 H01U 101.7 . . ?
N00O C019 H01V 154.9 . . ?
H01T C019 H01U 92.5 . . ?
H01T C019 H01V 78.1 . . ?
H01U C019 H01V 102.2 . . ?
N00O C01A H01W 108.8 . . ?
N00O C01A H01X 108.8 . . ?
H01W C01A H01X 107.7 . . ?
C01D C01A N00O 113.7(11) . . ?
C01D C01A H01W 108.8 . . ?
C01D C01A H01X 108.8 . . ?
O00J C01D C01A 109.5(11) . . ?
O00J C01D H01Y 109.8 . . ?
O00J C01D H 109.8 . . ?
C01A C01D H01Y 109.8 . . ?
C01A C01D H 109.8 . . ?
H01Y C01D H 108.2 . . ?
O00D C1 H1A 108.5 . . ?
O00D C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 O00D 114.9(11) . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
N00M C2 H2A 110.1 . . ?
N00M C2 H2B 110.1 . . ?
C1 C2 N00M 107.8(16) . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.5 . . ?
O00J C3 H3A 108.1 . . ?
O00J C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C01B C3 O00J 116.7(19) . . ?
C01B C3 H3A 108.1 . . ?
C01B C3 H3B 108.1 . . ?
O00F C4 H4A 106.7 . . ?
O00F C4 H4B 107.1 . . ?
H4A C4 H4B 109.5 . . ?
C8 C4 O00F 118.4(19) . . ?
C8 C4 H4A 107.6 . . ?
C8 C4 H4B 107.5 . . ?
O00G C5 H5A 110.1 . . ?
O00G C5 H5B 110.1 . . ?
C011 C5 O00G 108.2(11) . . ?
C011 C5 H5A 110.1 . . ?
C011 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
O00G C6 C011 109.9(11) . . ?
O00G C6 H6A 109.7 . . ?
O00G C6 H6B 109.7 . . ?
C011 C6 H6A 109.7 . . ?
C011 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N00O C01B H01Z 103.5 . . ?
N00O C01B HA 126.7 . . ?
C3 C01B N00O 115(2) . . ?
C3 C01B H01Z 103.1 . . ?
C3 C01B HA 116.8 . . ?
H01Z C01B HA 76.1 . . ?
N00M C8 C4 95(3) . . ?
N00M C8 H8A 111.7 . . ?
N00M C8 H8B 113.3 . . ?
C4 C8 H8A 112.5 . . ?
C4 C8 H8B 114.0 . . ?
H8A C8 H8B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd01 Al04 O00B Gd02 105.4(2) 2_556 . . . ?
Gd01 Al04 O00B C00W -98.2(7) 2_556 . . . ?
Gd01 Al04 O00F Gd02 -152.5(2) 2_556 . . . ?
Gd01 Al04 O00F C018 26.4(10) 2_556 . . . ?
Gd01 Al04 O00F C4 79.5(7) 2_556 . . . ?
Gd01 O005 C00V C00T 18.6(9) . . . . ?
Gd01 O006 C010 C00Z 39.5(8) . . . . ?
Gd01 O009 C013 O00N -161(2) 6_665 . . . ?
Gd01 O00E C00U O00I 5.4(12) . . . . ?
Gd01 N00H C00T C00V 46.6(7) . . . . ?
Gd01 N00H C00Z C010 44.4(8) . . . . ?
Gd01 O00J C01D C01A 62.7(14) . . . . ?
Gd01 O00J C3 C01B -4(3) . . . . ?
Gd01 O00L C00Y C012 -14.1(13) . . . . ?
Gd01 N00O C012 C00Y -50.2(10) . . . . ?
Gd01 N00O C01A C01D 16.3(15) . . . . ?
Gd01 N00O C01B C3 39(3) . . . . ?
Gd02 O007 C00Q O00A 1.4(12) . . . . ?
Gd02 O008 C00S O00C 0.4(13) . . . . ?
Gd02 O00B C00W C00R 27.5(10) . . . . ?
Gd02 O00D C017 C016 43.1(15) . . . . ?
Gd02 O00D C1 C2 4.3(16) . . . . ?
Gd02 O00F C018 C014 -52.8(13) . . . . ?
Gd02 O00F C4 C8 -14(2) . . . . ?
Gd02 O00G C5 C011 37.2(18) . . . . ?
Gd02 O00G C6 C011 -52.7(14) . . . . ?
Gd02 N00K C00R C00W 43.9(8) . . . . ?
Gd02 N00K C011 C5 30.9(15) . . . . ?
Gd02 N00K C011 C6 -17.6(11) . . . . ?
Gd02 N00M C014 C018 -18.1(12) . . . . ?
Gd02 N00M C016 C017 20.4(14) . . . . ?
Gd02 N00M C2 C1 52.4(15) . . . . ?
Gd02 N00M C8 C4 -62(2) . . . . ?
Al03 O006 C010 C00Z 179.1(5) . . . . ?
Al03 O00C C00S O008 -3.6(14) . . . . ?
Al03 O00D C017 C016 -135.5(8) . . . . ?
Al03 O00D C1 C2 -125.2(13) . . . . ?
Al03 O00G C5 C011 167.7(10) . . . . ?
Al03 O00G C6 C011 132.5(9) . . . . ?
Al03 O00I C00U O00E -12.7(13) . . . . ?
Al03 O00J C01D C01A -123.8(11) . . . . ?
Al03 O00J C3 C01B -133(2) . . . . ?
Al04 O005 C00V C00T -150.5(5) 2_556 . . . ?
Al04 O00A C00Q O007 6.2(13) . . . . ?
Al04 O00B C00W C00R -125.2(6) . . . . ?
Al04 O00F C018 C014 128.4(8) . . . . ?
Al04 O00F C4 C8 112(2) . . . . ?
Al04 O00L C00Y C012 142.3(8) 2_556 . . . ?
Al04 O00N C013 O009 -179.5(12) . . . . ?
O005 Al04 O00F Gd02 165.8(3) 2_556 . . . ?
O005 Al04 O00F C018 -15.2(10) 2_556 . . . ?
O005 Al04 O00F C4 37.8(8) 2_556 . . . ?
O006 Al03 O00D Gd02 -169.6(2) . . . . ?
O006 Al03 O00D C017 9.2(11) . . . . ?
O006 Al03 O00D C1 -33.5(7) . . . . ?
O006 Al03 O00J Gd01 17.4(3) . . . . ?
O006 Al03 O00J C01D -156.5(11) . . . . ?
O006 Al03 O00J C3 151.8(10) . . . . ?
O00A Al04 O00B Gd02 -74.6(2) . . . . ?
O00A Al04 O00B C00W 81.8(7) . . . . ?
O00A Al04 O00F Gd02 74.0(3) . . . . ?
O00A Al04 O00F C018 -107.1(10) . . . . ?
O00A Al04 O00F C4 -54.0(7) . . . . ?
O00B Al04 O00F Gd02 -16.9(3) . . . . ?
O00B Al04 O00F C018 162.0(10) . . . . ?
O00B Al04 O00F C4 -144.9(8) . . . . ?
O00C Al03 O006 Gd01 158.3(2) . . . . ?
O00C Al03 O006 C010 13.4(6) . . . . ?
O00C Al03 O00D Gd02 -77.8(3) . . . . ?
O00C Al03 O00D C017 101.0(11) . . . . ?
O00C Al03 O00D C1 58.4(7) . . . . ?
O00C Al03 O00G Gd02 74.0(3) . . . . ?
O00C Al03 O00G C5 -62.6(10) . . . . ?
O00C Al03 O00G C6 -110.8(13) . . . . ?
O00D Al03 O006 Gd01 -112.7(2) . . . . ?
O00D Al03 O006 C010 102.4(6) . . . . ?
O00D Al03 O00G Gd02 -14.4(3) . . . . ?
O00D Al03 O00G C5 -151.0(10) . . . . ?
O00D Al03 O00G C6 160.7(13) . . . . ?
O00D Al03 O00J Gd01 114.2(3) . . . . ?
O00D Al03 O00J C01D -59.7(11) . . . . ?
O00D Al03 O00J C3 -111.4(10) . . . . ?
O00D C1 C2 N00M -40.3(18) . . . . ?
O00F Al04 O00B Gd02 16.2(3) . . . . ?
O00F Al04 O00B C00W 172.6(7) . . . . ?
O00F C4 C8 N00M 53(3) . . . . ?
O00G Al03 O00D Gd02 14.4(3) . . . . ?
O00G Al03 O00D C017 -166.8(11) . . . . ?
O00G Al03 O00D C1 150.5(7) . . . . ?
O00G Al03 O00J Gd01 -163.2(3) . . . . ?
O00G Al03 O00J C01D 23.0(11) . . . . ?
O00G Al03 O00J C3 -28.8(10) . . . . ?
N00H C00T C00V O005 -45.2(9) . . . . ?
N00H C00Z C010 O006 -56.3(9) . . . . ?
O00I Al03 O006 Gd01 77.1(3) . . . . ?
O00I Al03 O006 C010 -67.9(6) . . . . ?
O00I Al03 O00D Gd02 -37.0(13) . . . . ?
O00I Al03 O00D C017 141.8(14) . . . . ?
O00I Al03 O00D C1 99.1(13) . . . . ?
O00I Al03 O00G Gd02 155.2(3) . . . . ?
O00I Al03 O00G C5 18.6(10) . . . . ?
O00I Al03 O00G C6 -29.6(13) . . . . ?
O00I Al03 O00J Gd01 -73.2(3) . . . . ?
O00I Al03 O00J C01D 112.9(11) . . . . ?
O00I Al03 O00J C3 61.2(10) . . . . ?
O00J Al03 O006 Gd01 -16.4(3) . . . . ?
O00J Al03 O006 C010 -161.3(6) . . . . ?
O00J Al03 O00D Gd02 108.9(3) . . . . ?
O00J Al03 O00D C017 -72.3(11) . . . . ?
O00J Al03 O00D C1 -114.9(7) . . . . ?
O00J Al03 O00G Gd02 -111.2(3) . . . . ?
O00J Al03 O00G C5 112.2(10) . . . . ?
O00J Al03 O00G C6 63.9(13) . . . . ?
O00J C3 C01B N00O -26(4) . . . . ?
N00K C00R C00W O00B -48.7(10) . . . . ?
N00K C011 C5 O00G -45(2) . . . . ?
N00K C011 C6 O00G 45.1(16) . . . . ?
O00L Al04 O00B Gd02 112.1(3) 2_556 . . . ?
O00L Al04 O00B C00W -91.5(7) 2_556 . . . ?
O00L Al04 O00F Gd02 -112.3(3) 2_556 . . . ?
O00L Al04 O00F C018 66.6(10) 2_556 . . . ?
O00L Al04 O00F C4 119.6(7) 2_556 . . . ?
O00L C00Y C012 N00O 46.0(13) . . . . ?
N00M C014 C018 O00F 43.4(15) . . . . ?
N00M C016 C017 O00D -40.0(17) . . . . ?
O00N Al04 O00B Gd02 -159.8(3) . . . . ?
O00N Al04 O00B C00W -3.4(7) . . . . ?
N00O C01A C01D O00J -48.0(17) . . . . ?
C00P N00H C00T C00V 170.4(7) . . . . ?
C00P N00H C00Z C010 -80.2(8) . . . . ?
C00R N00K C011 C5 148.9(14) . . . . ?
C00R N00K C011 C6 100.4(11) . . . . ?
C00T N00H C00Z C010 159.6(7) . . . . ?
C00X N00K C00R C00W 168.4(7) . . . . ?
C00X N00K C011 C5 -93.6(14) . . . . ?
C00X N00K C011 C6 -142.2(10) . . . . ?
C00Z N00H C00T C00V -68.4(8) . . . . ?
C011 N00K C00R C00W -74.6(9) . . . . ?
C012 N00O C01A C01D -97.4(13) . . . . ?
C012 N00O C01B C3 -107(3) . . . . ?
C014 N00M C016 C017 -83.2(13) . . . . ?
C015 N00M C014 C018 -147.9(12) . . . . ?
C015 N00M C016 C017 159.5(12) . . . . ?
C015 N00M C2 C1 174.2(14) . . . . ?
C015 N00M C8 C4 -177(3) . . . . ?
C016 N00M C014 C018 87.5(13) . . . . ?
C019 N00O C012 C00Y -173.9(10) . . . . ?
C019 N00O C01A C01D 139.8(13) . . . . ?
C019 N00O C01B C3 149(3) . . . . ?
C01A N00O C012 C00Y 64.2(12) . . . . ?
C2 N00M C8 C4 133(3) . . . . ?
C01B N00O C012 C00Y 97(2) . . . . ?
C8 N00M C2 C1 -142(4) . . . . ?

_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 0.250 0.750 0.750 265.5 33.0 '0.8 NC3OH8'
2 0.250 0.750 0.250 265.5 33.0 '0.8 NC3OH8'
3 0.250 0.754 0.500 13.5 1.1 '2.2 NH6'
4 0.250 0.746 1.000 13.5 0.8 '2.2 NH6'
5 0.750 0.250 0.250 265.5 33.0 '0.8 NC3OH8'
6 0.750 0.250 0.750 265.5 33.0 '0.8 NC3OH8'
7 0.750 0.254 1.000 13.5 1.1 '2.2 NH6'
8 0.750 0.246 0.500 13.5 0.8 '2.2 NH6'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.617
_oxdiff_exptl_absorpt_empirical_full_min 0.422
####################################################################### 
# 
# 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-195-Tm
_database_code_depnum_ccdc_archive 'CCDC 2335750'
loop_
_audit_author_name
_audit_author_address
'Qian-ru Sun'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-06-04 deposited with the CCDC.	2024-06-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_AlOC-195-Tm         
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From Tm01            3.80 eA-3
RESPONSE: Most of the above Alerts appear around Tm atoms (Tm01 3.80 eA-3,  Tm01 3.68 eA-3,  Tm02 3.55 eA-3, Tm02 3.02 eA-3), but also around C atom ( C00Z 2.53 eA-3) and O atom ( O00F 3.70 eA-3). This may be related to the presence of heavy atoms and more should be related to the crystal quality. The crystals appear extremely thinly layered, probably due to disturbed reflections between these components. Although we tried to prepare new crystals to avoid this problem, we were not able to get better data in a limited time due to the crystal quality and equipment situation.
;
_vrf_PLAT971_AlOC-195-Tm_2       
;
PROBLEM: Check Calcd Resid. Dens.  1.24Ang From O00F            3.70 eA-3
RESPONSE: Most of the above Alerts appear around Tm atoms (Tm01 3.80 eA-3,  Tm01 3.68 eA-3,  Tm02 3.55 eA-3, Tm02 3.02 eA-3), but also around C atom ( C00Z 2.53 eA-3) and O atom ( O00F 3.70 eA-3). This may be related to the presence of heavy atoms and more should be related to the crystal quality. The crystals appear extremely thinly layered, probably due to disturbed reflections between these components. Although we tried to prepare new crystals to avoid this problem, we were not able to get better data in a limited time due to the crystal quality and equipment situation.
;
_vrf_PLAT971_AlOC-195-Tm_3       
;
PROBLEM: Check Calcd Resid. Dens.  1.09Ang From Tm01            3.68 eA-3
RESPONSE: Most of the above Alerts appear around Tm atoms (Tm01 3.80 eA-3,  Tm01 3.68 eA-3,  Tm02 3.55 eA-3, Tm02 3.02 eA-3), but also around C atom ( C00Z 2.53 eA-3) and O atom ( O00F 3.70 eA-3). This may be related to the presence of heavy atoms and more should be related to the crystal quality. The crystals appear extremely thinly layered, probably due to disturbed reflections between these components. Although we tried to prepare new crystals to avoid this problem, we were not able to get better data in a limited time due to the crystal quality and equipment situation.
;
_vrf_PLAT971_AlOC-195-Tm_4       
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From Tm02            3.55 eA-3
RESPONSE: Most of the above Alerts appear around Tm atoms (Tm01 3.80 eA-3,  Tm01 3.68 eA-3,  Tm02 3.55 eA-3, Tm02 3.02 eA-3), but also around C atom ( C00Z 2.53 eA-3) and O atom ( O00F 3.70 eA-3). This may be related to the presence of heavy atoms and more should be related to the crystal quality. The crystals appear extremely thinly layered, probably due to disturbed reflections between these components. Although we tried to prepare new crystals to avoid this problem, we were not able to get better data in a limited time due to the crystal quality and equipment situation.
;
_vrf_PLAT973_AlOC-195-Tm         
;
PROBLEM: Check Calcd Positive Resid. Density on      Tm01       2.16 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density close to the Tm atom. This may be related to the presence of heavy atoms and more should be related to the crystal quality. Despite several attempts, we have not been able to obtain higher quality crystals of this compound.
;
# start Validation Reply Form
_vrf_PLAT213_AlOC-195-Tm         
;
PROBLEM: Atom O005            has ADP max/min Ratio .....        5.0 prolat
RESPONSE: The above Alert may be caused by poorer crystal quality as well as som
;
_vrf_PLAT971_AlOC-195-Tm_5       
;
PROBLEM: Check Calcd Resid. Dens.  0.93Ang From Tm02            3.02 eA-3
RESPONSE: Most of the above Alerts appear around Tm atoms (Tm01 3.80 eA-3,  Tm01 3.68 eA-3,  Tm02 3.55 eA-3, Tm02 3.02 eA-3), but also around C atom ( C00Z 2.53 eA-3) and O atom ( O00F 3.70 eA-3). This may be related to the presence of heavy atoms and more should be related to the crystal quality. The crystals appear extremely thinly layered, probably due to disturbed reflections between these components. Although we tried to prepare new crystals to avoid this problem, we were not able to get better data in a limited time due to the crystal quality and equipment situation.
;
_vrf_PLAT971_AlOC-195-Tm_6       
;
PROBLEM: Check Calcd Resid. Dens.  1.96Ang From C00Z            2.53 eA-3
RESPONSE: Most of the above Alerts appear around Tm atoms (Tm01 3.80 eA-3,  Tm01 3.68 eA-3,  Tm02 3.55 eA-3, Tm02 3.02 eA-3), but also around C atom ( C00Z 2.53 eA-3) and O atom ( O00F 3.70 eA-3). This may be related to the presence of heavy atoms and more should be related to the crystal quality. The crystals appear extremely thinly layered, probably due to disturbed reflections between these components. Although we tried to prepare new crystals to avoid this problem, we were not able to get better data in a limited time due to the crystal quality and equipment situation.
;
_vrf_PLAT213_AlOC-195-Tm_2       
;
PROBLEM: Atom N00N            has ADP max/min Ratio .....        3.2 prolat
RESPONSE: The above Alert may be caused by poorer crystal quality as well as som
;
# Added during the CSD deposition process: Tuesday 04 June 2024 11:22 AM
# end Validation Reply Form

_audit_creation_date             2024-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H96 Al4 N8 O32 Tm4'
_chemical_formula_sum            'C48 H96 Al4 N8 O32 Tm4'
_chemical_formula_weight         2080.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         Al4Tm4H96C32N8
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'
Tm Tm -8.6984 9.6689 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.5990(6)
_cell_length_b                   10.1083(3)
_cell_length_c                   28.8433(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.182(2)
_cell_angle_gamma                90
_cell_volume                     7943.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11450
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      59.8690
_cell_measurement_theta_min      2.7200
_shelx_estimated_absorpt_T_max   0.517
_shelx_estimated_absorpt_T_min   0.376
_exptl_absorpt_coefficient_mu    15.200
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-32 2 2 0.0638
9 7 2 0.0323
5 -6 -2 0.0320
0 1 21 0.0323
1 -2 -21 0.0324

_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-32.4567 2.0975 2.4499 0.4763 0.2018 1.5202
9.2414 6.6391 1.8185 -0.9584 -0.2846 0.0205
5.1920 -5.5642 -1.8830 0.5117 0.1456 -0.5719
-0.2025 1.3447 20.9596 -0.5668 0.8236 0.0204
1.2552 -1.5538 -20.9804 0.5652 -0.8212 -0.0790

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25357
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.340
_diffrn_reflns_theta_min         2.698
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -16.00   0.50    0.36    --  -78.59  83.00  83.00  192
  2  ω     -6.00  20.00   0.50    0.09    --   -1.41  83.00  83.00   52
  3  ω    -19.00  61.00   0.50    0.09    --   -1.41  57.00-180.00  160
  4  ω    -48.00  -7.00   0.50    0.36    --  -78.59  57.00-150.00   82
  5  ω    -95.00 -55.00   0.50    0.36    --  -78.59  57.00-150.00   80
  6  ω   -153.00 -44.00   0.50    0.36    --  -78.59 -19.00 -30.00  218
  7  ω   -151.00 -89.00   0.50    0.36    --  -78.59 -99.00 120.00  124
  8  ω   -141.00-116.00   0.50    0.36    --  -78.59 -83.00 -36.00   50
  9  ω   -143.00 -56.00   0.50    0.36    --  -78.59 -57.00 -60.00  174
 10  ω    -13.00  13.00   0.50    0.09    --   -1.41 -83.00 -36.00   52
 11  ω     -8.00  29.00   0.50    0.09    --   -1.41 -99.00  60.00   74
 12  ω      2.00  70.00   0.50    0.36    --   75.78 -38.00 -30.00  136
 13  ω     46.00  72.00   0.50    0.36    --   75.78 -83.00 -36.00   52
 14  ω    114.00 140.00   0.50    0.36    --   75.78  83.00  83.00   52
 15  ω     82.00 143.00   0.50    0.36    --   75.78 125.00   0.00  122
 16  ω    -17.00  59.00   0.50    0.09    --   -1.41  57.00 -90.00  152
 17  ω     -8.00  17.00   0.50    0.09    --   -1.41 -99.00   0.00   50
 18  ω     75.00 102.00   0.50    0.36    --   75.78  77.00-150.00   54
 19  ω      6.00  31.50   0.50    0.36    --   75.78 -38.00 -60.00   51
;
_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      -0.0231053000
_diffrn_orient_matrix_UB_12      -0.1066037000
_diffrn_orient_matrix_UB_13      -0.0204277000
_diffrn_orient_matrix_UB_21      -0.0060096000
_diffrn_orient_matrix_UB_22      -0.0460568000
_diffrn_orient_matrix_UB_23      0.0421906000
_diffrn_orient_matrix_UB_31      -0.0429760000
_diffrn_orient_matrix_UB_32      0.0638854000
_diffrn_orient_matrix_UB_33      -0.0035389000
_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                6250
_reflns_number_total             8304
_reflns_odcompleteness_completeness 97.68
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.624
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8304
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0884
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1032P)²+326.9733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2193
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C00S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00Z) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O006) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O005) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C00Q(H00F,H00G), C00U(H00H,H00I), C00V(H00J,H00K), C00X(H00L,
 H00M), C00Z(H00N,H00O), C010(H01A,H01B), C011(H01C,H01D), C012(H01E,H01F),
 C014(H01J,H01K), C016(H01O,H01P), C017(H01Q,H01R), C018(H01S,H01T), C019(H01U,
 H01V), C01A(H01W,H01X), C01D(H01Z,HB)
3.b Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00T(H00T), C00W(H00W), C00Y(H00Y)
3.c Idealised Me refined as rotating group:
 C00P(H00C,H00D,H00E), C013(H01G,H01H,H01I), C015(H01L,H01M,H01N), C01B(H01Y,H,
 HA)
;
_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
Tm01 Tm 0.61381(2) 0.37934(6) 0.56416(2) 0.02098(17) Uani 1 1 d . . . . .
Tm02 Tm 0.83752(2) 0.23713(7) 0.62865(2) 0.0295(2) Uani 1 1 d . . . . .
Al03 Al 0.59063(12) 0.3271(3) 0.44734(11) 0.0220(7) Uani 1 1 d . . . . .
Al04 Al 0.71940(12) 0.2897(3) 0.62879(12) 0.0243(7) Uani 1 1 d . . . . .
O005 O 0.6584(2) 0.2114(7) 0.6071(3) 0.0273(18) Uani 1 1 d . U . . .
O006 O 0.7418(3) 0.1796(8) 0.4025(3) 0.0237(16) Uani 1 1 d . U . . .
O007 O 0.7331(3) 0.1710(10) 0.6841(3) 0.036(2) Uani 1 1 d . . . . .
O008 O 0.5757(3) 0.2514(8) 0.5023(3) 0.0260(17) Uani 1 1 d . . . . .
O009 O 0.6216(3) 0.4504(9) 0.4901(3) 0.033(2) Uani 1 1 d . . . . .
O00A O 0.8897(3) 0.3981(8) 0.6068(3) 0.0283(18) Uani 1 1 d . . . . .
O00B O 0.4587(3) 0.5101(8) 0.4408(3) 0.034(2) Uani 1 1 d . . . . .
O00C O 0.8142(3) 0.1270(9) 0.6920(3) 0.035(2) Uani 1 1 d . . . . .
O00D O 0.5465(3) 0.1992(9) 0.4087(3) 0.0328(19) Uani 1 1 d . . . . .
O00E O 0.6913(3) 0.3966(9) 0.6752(3) 0.033(2) Uani 1 1 d . . . . .
O00F O 0.7787(3) 0.3792(8) 0.6445(3) 0.0295(18) Uani 1 1 d . . . . .
O00G O 0.6453(3) 0.2236(9) 0.4439(3) 0.034(2) Uani 1 1 d . . . . .
O00H O 0.6149(3) 0.4519(8) 0.6414(3) 0.0303(19) Uani 1 1 d . . . . .
O00I O 0.5854(3) 0.1433(10) 0.3489(3) 0.038(2) Uani 1 1 d . . . . .
O00J O 0.6950(3) 0.3967(8) 0.5786(3) 0.0295(19) Uani 1 1 d . . . . .
N00K N 0.5554(3) 0.2018(9) 0.5925(3) 0.023(2) Uani 1 1 d . . . . .
N00L N 0.6431(4) 0.6331(10) 0.5618(4) 0.032(2) Uani 1 1 d . . . . .
O00M O 0.5346(3) 0.4456(9) 0.4393(3) 0.039(2) Uani 1 1 d . . . . .
N00N N 0.8716(4) 0.3916(12) 0.6994(4) 0.037(3) Uani 1 1 d . . . . .
C00O C 0.6344(4) 0.1240(11) 0.6368(4) 0.023(2) Uani 1 1 d . U . . .
H00A H 0.628620 0.170592 0.665581 0.027 Uiso 1 1 calc R U . . .
H00B H 0.654882 0.044922 0.645941 0.027 Uiso 1 1 calc R U . . .
C00P C 0.5290(5) 0.2468(13) 0.6304(4) 0.031(3) Uani 1 1 d . . . . .
H00C H 0.552852 0.273091 0.657791 0.046 Uiso 1 1 calc R U . . .
H00D H 0.508603 0.174626 0.639175 0.046 Uiso 1 1 calc R U . . .
H00E H 0.508197 0.322586 0.619377 0.046 Uiso 1 1 calc R U . . .
C00Q C 0.6326(5) 0.5794(12) 0.4770(4) 0.033(3) Uani 1 1 d . . . . .
H00F H 0.612292 0.602224 0.446577 0.039 Uiso 1 1 calc R U . . .
H00G H 0.667556 0.585309 0.473348 0.039 Uiso 1 1 calc R U . . .
N00R N 0.6696(4) -0.0139(11) 0.4033(5) 0.044(3) Uani 1 1 d . . . . .
C00S C 0.4935(6) 0.4325(17) 0.4465(6) 0.052(4) Uani 1 1 d . U . . .
H00S H 0.486544 0.348494 0.458707 0.062 Uiso 1 1 calc R U . . .
C00T C 0.5500(5) 0.1443(13) 0.3710(5) 0.034(3) Uani 1 1 d . . . . .
H00T H 0.521879 0.096414 0.356887 0.041 Uiso 1 1 calc R U . . .
C00U C 0.5866(4) 0.0853(12) 0.6074(5) 0.030(3) Uani 1 1 d . . . . .
H00H H 0.593296 0.037160 0.579169 0.036 Uiso 1 1 calc R U . . .
H00I H 0.568673 0.024672 0.625618 0.036 Uiso 1 1 calc R U . . .
C00V C 0.9214(5) 0.4682(14) 0.6419(5) 0.040(3) Uani 1 1 d . . . . .
H00J H 0.950249 0.411943 0.653297 0.048 Uiso 1 1 calc R U . . .
H00K H 0.933458 0.548422 0.627644 0.048 Uiso 1 1 calc R U . . .
C00W C 0.6504(4) 0.4447(13) 0.6735(4) 0.028(3) Uani 1 1 d . . . . .
H00W H 0.644782 0.483764 0.702147 0.033 Uiso 1 1 calc R U . . .
C00X C 0.5195(5) 0.1702(13) 0.5507(4) 0.031(3) Uani 1 1 d . . . . .
H00L H 0.495647 0.243791 0.544528 0.038 Uiso 1 1 calc R U . . .
H00M H 0.501092 0.089807 0.557024 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.7722(5) 0.1218(14) 0.7043(5) 0.037(3) Uani 1 1 d . . . . .
H00Y H 0.770307 0.074514 0.732408 0.045 Uiso 1 1 calc R U . . .
C00Z C 0.6220(4) 0.6752(12) 0.5147(4) 0.029(3) Uani 1 1 d . U . . .
H00N H 0.635256 0.763323 0.508600 0.035 Uiso 1 1 calc R U . . .
H00O H 0.585991 0.684119 0.512929 0.035 Uiso 1 1 calc R U . . .
C010 C 0.7560(5) 0.0521(14) 0.4183(5) 0.041(3) Uani 1 1 d . . . . .
H01A H 0.760466 0.050541 0.453074 0.049 Uiso 1 1 calc R U . . .
H01B H 0.787889 0.030230 0.408716 0.049 Uiso 1 1 calc R U . . .
C011 C 0.6696(6) 0.1312(16) 0.4744(4) 0.049(4) Uani 1 1 d . . . . .
H01C H 0.656915 0.134018 0.504644 0.058 Uiso 1 1 calc R U . . .
H01D H 0.705098 0.151387 0.480581 0.058 Uiso 1 1 calc R U . . .
C012 C 0.6614(6) -0.0038(13) 0.4529(5) 0.044(4) Uani 1 1 d . . . . .
H01E H 0.683673 -0.066904 0.472033 0.053 Uiso 1 1 calc R U . . .
H01F H 0.627341 -0.031439 0.454544 0.053 Uiso 1 1 calc R U . . .
C013 C 0.6372(5) -0.1142(15) 0.3781(6) 0.053(4) Uani 1 1 d . . . . .
H01G H 0.603229 -0.096623 0.382251 0.080 Uiso 1 1 calc R U . . .
H01H H 0.647028 -0.202004 0.390603 0.080 Uiso 1 1 calc R U . . .
H01I H 0.639677 -0.111044 0.344602 0.080 Uiso 1 1 calc R U . . .
C014 C 0.7191(5) -0.0506(14) 0.3994(6) 0.043(3) Uani 1 1 d . . . . .
H01J H 0.721335 -0.066490 0.365948 0.052 Uiso 1 1 calc R U . . .
H01K H 0.727276 -0.134460 0.416615 0.052 Uiso 1 1 calc R U . . .
C015 C 0.6275(6) 0.7259(13) 0.5965(6) 0.046(4) Uani 1 1 d . . . . .
H01L H 0.591648 0.725192 0.593566 0.069 Uiso 1 1 calc R U . . .
H01M H 0.638695 0.815483 0.590638 0.069 Uiso 1 1 calc R U . . .
H01N H 0.641926 0.698383 0.628346 0.069 Uiso 1 1 calc R U . . .
C016 C 0.6989(5) 0.6295(14) 0.5693(5) 0.040(3) Uani 1 1 d . . . . .
H01O H 0.710901 0.699857 0.550103 0.049 Uiso 1 1 calc R U . . .
H01P H 0.711545 0.648998 0.602703 0.049 Uiso 1 1 calc R U . . .
C017 C 0.5427(5) 0.1472(12) 0.5073(4) 0.032(3) Uani 1 1 d . . . . .
H01Q H 0.560458 0.061790 0.510031 0.038 Uiso 1 1 calc R U . . .
H01R H 0.516853 0.143188 0.479231 0.038 Uiso 1 1 calc R U . . .
C018 C 0.7194(5) 0.4979(13) 0.5566(5) 0.039(3) Uani 1 1 d . . . . .
H01S H 0.713506 0.485817 0.522052 0.047 Uiso 1 1 calc R U . . .
H01T H 0.755176 0.494197 0.567731 0.047 Uiso 1 1 calc R U . . .
C019 C 0.8288(5) 0.4489(15) 0.7162(5) 0.043(3) Uani 1 1 d . . . . .
H01U H 0.839039 0.527994 0.735566 0.052 Uiso 1 1 calc R U . . .
H01V H 0.815138 0.383714 0.736301 0.052 Uiso 1 1 calc R U . . .
C01A C 0.7901(5) 0.4869(15) 0.6761(6) 0.049(4) Uani 1 1 d . . . . .
H01W H 0.760155 0.514905 0.688238 0.059 Uiso 1 1 calc R U . . .
H01X H 0.801823 0.562729 0.659160 0.059 Uiso 1 1 calc R U . . .
C01B C 0.9018(6) 0.323(2) 0.7382(5) 0.065(5) Uani 1 1 d . . . . .
H01Y H 0.885405 0.241243 0.745329 0.097 Uiso 1 1 calc R U . . .
H H 0.906637 0.380189 0.766038 0.097 Uiso 1 1 calc R U . . .
HA H 0.933758 0.301640 0.729383 0.097 Uiso 1 1 calc R U . . .
C01D C 0.8992(7) 0.506(2) 0.6802(7) 0.069(6) Uani 1 1 d . . . . .
H01Z H 0.875991 0.578949 0.670486 0.083 Uiso 1 1 calc R U . . .
HB H 0.924758 0.539195 0.705508 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm01 O005 2.334(8) . ?
Tm01 O008 2.316(8) . ?
Tm01 O009 2.295(9) . ?
Tm01 O00B 2.277(8) 5_666 ?
Tm01 O00H 2.342(9) . ?
Tm01 O00J 2.219(8) . ?
Tm01 N00K 2.628(9) . ?
Tm01 N00L 2.693(10) . ?
Tm02 Al03 3.310(3) 2_656 ?
Tm02 O006 2.305(7) 2_656 ?
Tm02 O00A 2.326(8) . ?
Tm02 O00C 2.317(9) . ?
Tm02 O00F 2.268(8) . ?
Tm02 O00G 2.221(9) 2_656 ?
Tm02 O00I 2.325(9) 2_656 ?
Tm02 N00N 2.622(11) . ?
Tm02 N00R 2.696(12) 2_656 ?
Al03 O008 1.865(9) . ?
Al03 O009 1.863(9) . ?
Al03 O00A 1.876(9) 2_656 ?
Al03 O00D 1.991(9) . ?
Al03 O00G 1.853(9) . ?
Al03 O00M 1.941(9) . ?
Al04 O005 1.875(8) . ?
Al04 O006 1.872(8) 2_656 ?
Al04 O007 1.983(9) . ?
Al04 O00E 1.972(9) . ?
Al04 O00F 1.863(9) . ?
Al04 O00J 1.847(9) . ?
O005 C00O 1.459(13) . ?
O006 C010 1.402(15) . ?
O007 C00Y 1.246(15) . ?
O008 C017 1.414(14) . ?
O009 C00Q 1.404(15) . ?
O00A C00V 1.418(15) . ?
O00B C00S 1.231(17) . ?
O00C C00Y 1.265(15) . ?
O00D C00T 1.240(15) . ?
O00E C00W 1.225(13) . ?
O00F C01A 1.422(17) . ?
O00G C011 1.381(16) . ?
O00H C00W 1.237(13) . ?
O00I C00T 1.248(16) . ?
O00J C018 1.428(15) . ?
N00K C00P 1.478(14) . ?
N00K C00U 1.481(14) . ?
N00K C00X 1.471(14) . ?
N00L C00Z 1.454(16) . ?
N00L C015 1.486(17) . ?
N00L C016 1.521(17) . ?
O00M C00S 1.192(17) . ?
N00N C019 1.464(19) . ?
N00N C01B 1.461(18) . ?
N00N C01D 1.54(2) . ?
C00O H00A 0.9900 . ?
C00O H00B 0.9900 . ?
C00O C00U 1.503(16) . ?
C00P H00C 0.9800 . ?
C00P H00D 0.9800 . ?
C00P H00E 0.9800 . ?
C00Q H00F 0.9900 . ?
C00Q H00G 0.9900 . ?
C00Q C00Z 1.520(18) . ?
N00R C012 1.487(19) . ?
N00R C013 1.465(17) . ?
N00R C014 1.439(18) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00H 0.9900 . ?
C00U H00I 0.9900 . ?
C00V H00J 0.9900 . ?
C00V H00K 0.9900 . ?
C00V C01D 1.40(2) . ?
C00W H00W 0.9500 . ?
C00X H00L 0.9900 . ?
C00X H00M 0.9900 . ?
C00X C017 1.511(18) . ?
C00Y H00Y 0.9500 . ?
C00Z H00N 0.9900 . ?
C00Z H00O 0.9900 . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C014 1.49(2) . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C011 C012 1.50(2) . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H01J 0.9900 . ?
C014 H01K 0.9900 . ?
C015 H01L 0.9800 . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C016 H01O 0.9900 . ?
C016 H01P 0.9900 . ?
C016 C018 1.51(2) . ?
C017 H01Q 0.9900 . ?
C017 H01R 0.9900 . ?
C018 H01S 0.9900 . ?
C018 H01T 0.9900 . ?
C019 H01U 0.9900 . ?
C019 H01V 0.9900 . ?
C019 C01A 1.49(2) . ?
C01A H01W 0.9900 . ?
C01A H01X 0.9900 . ?
C01B H01Y 0.9800 . ?
C01B H 0.9800 . ?
C01B HA 0.9800 . ?
C01D H01Z 0.9900 . ?
C01D HB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 Tm01 O00H 78.3(3) . . ?
O005 Tm01 N00K 68.6(3) . . ?
O005 Tm01 N00L 124.8(3) . . ?
O008 Tm01 O005 98.0(3) . . ?
O008 Tm01 O00H 147.5(3) . . ?
O008 Tm01 N00K 68.4(3) . . ?
O008 Tm01 N00L 127.9(3) . . ?
O009 Tm01 O005 127.0(3) . . ?
O009 Tm01 O008 63.7(3) . . ?
O009 Tm01 O00H 143.0(3) . . ?
O009 Tm01 N00K 131.0(3) . . ?
O009 Tm01 N00L 66.8(3) . . ?
O00B Tm01 O005 140.8(3) 5_666 . ?
O00B Tm01 O008 86.5(3) 5_666 . ?
O00B Tm01 O009 90.0(3) 5_666 . ?
O00B Tm01 O00H 77.5(3) 5_666 . ?
O00B Tm01 N00K 77.2(3) 5_666 . ?
O00B Tm01 N00L 78.2(3) 5_666 . ?
O00H Tm01 N00K 80.4(3) . . ?
O00H Tm01 N00L 76.5(3) . . ?
O00J Tm01 O005 61.8(3) . . ?
O00J Tm01 O008 120.6(3) . . ?
O00J Tm01 O009 84.7(3) . . ?
O00J Tm01 O00B 145.5(3) . 5_666 ?
O00J Tm01 O00H 86.4(3) . . ?
O00J Tm01 N00K 130.3(3) . . ?
O00J Tm01 N00L 68.3(3) . . ?
N00K Tm01 N00L 149.3(3) . . ?
O006 Tm02 Al03 116.33(19) 2_656 2_656 ?
O006 Tm02 O00A 131.4(3) 2_656 . ?
O006 Tm02 O00C 79.6(3) 2_656 . ?
O006 Tm02 O00I 140.9(3) 2_656 2_656 ?
O006 Tm02 N00N 130.8(3) 2_656 . ?
O006 Tm02 N00R 67.5(3) 2_656 2_656 ?
O00A Tm02 Al03 33.5(2) . 2_656 ?
O00A Tm02 N00N 68.5(3) . . ?
O00A Tm02 N00R 125.5(3) . 2_656 ?
O00C Tm02 Al03 157.8(2) . 2_656 ?
O00C Tm02 O00A 144.3(3) . . ?
O00C Tm02 O00I 86.6(3) . 2_656 ?
O00C Tm02 N00N 77.4(3) . . ?
O00C Tm02 N00R 78.7(4) . 2_656 ?
O00F Tm02 Al03 118.9(2) . 2_656 ?
O00F Tm02 O006 64.7(3) . 2_656 ?
O00F Tm02 O00A 96.1(3) . . ?
O00F Tm02 O00C 81.2(3) . . ?
O00F Tm02 O00I 148.7(3) . 2_656 ?
O00F Tm02 N00N 69.2(3) . . ?
O00F Tm02 N00R 130.5(3) . 2_656 ?
O00G Tm02 Al03 32.1(2) 2_656 2_656 ?
O00G Tm02 O006 87.1(3) 2_656 2_656 ?
O00G Tm02 O00A 63.5(3) 2_656 . ?
O00G Tm02 O00C 147.2(3) 2_656 . ?
O00G Tm02 O00F 119.7(3) 2_656 . ?
O00G Tm02 O00I 85.1(3) 2_656 2_656 ?
O00G Tm02 N00N 131.8(3) 2_656 . ?
O00G Tm02 N00R 68.6(4) 2_656 2_656 ?
O00I Tm02 Al03 71.2(2) 2_656 2_656 ?
O00I Tm02 O00A 77.4(3) 2_656 . ?
O00I Tm02 N00N 80.1(3) 2_656 . ?
O00I Tm02 N00R 74.0(3) 2_656 2_656 ?
N00N Tm02 Al03 100.0(2) . 2_656 ?
N00N Tm02 N00R 145.5(4) . 2_656 ?
N00R Tm02 Al03 92.9(3) 2_656 2_656 ?
O008 Al03 Tm02 133.4(3) . 2_656 ?
O008 Al03 O00A 175.8(4) . 2_656 ?
O008 Al03 O00D 90.6(4) . . ?
O008 Al03 O00M 94.3(4) . . ?
O009 Al03 Tm02 111.2(3) . 2_656 ?
O009 Al03 O008 81.5(4) . . ?
O009 Al03 O00A 97.6(4) . 2_656 ?
O009 Al03 O00D 168.6(4) . . ?
O009 Al03 O00M 86.6(4) . . ?
O00A Al03 Tm02 43.1(3) 2_656 2_656 ?
O00A Al03 O00D 90.9(4) 2_656 . ?
O00A Al03 O00M 89.7(4) 2_656 . ?
O00D Al03 Tm02 80.1(3) . 2_656 ?
O00G Al03 Tm02 39.6(3) . 2_656 ?
O00G Al03 O008 96.1(4) . . ?
O00G Al03 O009 97.0(4) . . ?
O00G Al03 O00A 79.9(4) . 2_656 ?
O00G Al03 O00D 91.9(4) . . ?
O00G Al03 O00M 169.4(4) . . ?
O00M Al03 Tm02 129.8(3) . 2_656 ?
O00M Al03 O00D 85.9(4) . . ?
O005 Al04 O007 93.4(4) . . ?
O005 Al04 O00E 91.6(4) . . ?
O006 Al04 O005 98.1(4) 2_656 . ?
O006 Al04 O007 88.7(4) 2_656 . ?
O006 Al04 O00E 165.8(4) 2_656 . ?
O00E Al04 O007 80.3(4) . . ?
O00F Al04 O005 173.7(4) . . ?
O00F Al04 O006 81.9(4) . 2_656 ?
O00F Al04 O007 92.9(4) . . ?
O00F Al04 O00E 89.6(4) . . ?
O00J Al04 O005 77.9(4) . . ?
O00J Al04 O006 97.8(4) . 2_656 ?
O00J Al04 O007 169.7(4) . . ?
O00J Al04 O00E 94.4(4) . . ?
O00J Al04 O00F 95.9(4) . . ?
Al04 O005 Tm01 103.8(3) . . ?
C00O O005 Tm01 120.1(6) . . ?
C00O O005 Al04 121.8(7) . . ?
Al04 O006 Tm02 104.1(4) 2_656 2_656 ?
C010 O006 Tm02 123.8(7) . 2_656 ?
C010 O006 Al04 123.5(7) . 2_656 ?
C00Y O007 Al04 131.2(8) . . ?
Al03 O008 Tm01 106.9(4) . . ?
C017 O008 Tm01 123.9(7) . . ?
C017 O008 Al03 128.7(7) . . ?
Al03 O009 Tm01 107.8(4) . . ?
C00Q O009 Tm01 126.7(7) . . ?
C00Q O009 Al03 122.5(8) . . ?
Al03 O00A Tm02 103.4(4) 2_656 . ?
C00V O00A Tm02 119.6(8) . . ?
C00V O00A Al03 123.9(8) . 2_656 ?
C00S O00B Tm01 168.8(10) . 5_666 ?
C00Y O00C Tm02 128.5(8) . . ?
C00T O00D Al03 130.9(8) . . ?
C00W O00E Al04 130.7(8) . . ?
Al04 O00F Tm02 105.8(4) . . ?
C01A O00F Tm02 121.4(8) . . ?
C01A O00F Al04 128.6(9) . . ?
Al03 O00G Tm02 108.3(4) . 2_656 ?
C011 O00G Tm02 119.2(8) . 2_656 ?
C011 O00G Al03 131.5(9) . . ?
C00W O00H Tm01 125.6(7) . . ?
C00T O00I Tm02 127.6(8) . 2_656 ?
Al04 O00J Tm01 109.4(4) . . ?
C018 O00J Tm01 120.5(7) . . ?
C018 O00J Al04 129.0(7) . . ?
C00P N00K Tm01 114.8(7) . . ?
C00P N00K C00U 111.3(9) . . ?
C00U N00K Tm01 106.0(6) . . ?
C00X N00K Tm01 105.1(7) . . ?
C00X N00K C00P 109.1(9) . . ?
C00X N00K C00U 110.4(10) . . ?
C00Z N00L Tm01 103.0(7) . . ?
C00Z N00L C015 109.2(10) . . ?
C00Z N00L C016 112.7(10) . . ?
C015 N00L Tm01 117.7(8) . . ?
C015 N00L C016 108.3(11) . . ?
C016 N00L Tm01 106.0(7) . . ?
C00S O00M Al03 132.2(11) . . ?
C019 N00N Tm02 106.6(7) . . ?
C019 N00N C01D 107.3(13) . . ?
C01B N00N Tm02 113.8(10) . . ?
C01B N00N C019 109.1(11) . . ?
C01B N00N C01D 112.1(13) . . ?
C01D N00N Tm02 107.6(8) . . ?
O005 C00O H00A 110.7 . . ?
O005 C00O H00B 110.7 . . ?
O005 C00O C00U 105.4(9) . . ?
H00A C00O H00B 108.8 . . ?
C00U C00O H00A 110.7 . . ?
C00U C00O H00B 110.7 . . ?
N00K C00P H00C 109.5 . . ?
N00K C00P H00D 109.5 . . ?
N00K C00P H00E 109.5 . . ?
H00C C00P H00D 109.5 . . ?
H00C C00P H00E 109.5 . . ?
H00D C00P H00E 109.5 . . ?
O009 C00Q H00F 109.9 . . ?
O009 C00Q H00G 109.9 . . ?
O009 C00Q C00Z 108.9(10) . . ?
H00F C00Q H00G 108.3 . . ?
C00Z C00Q H00F 109.9 . . ?
C00Z C00Q H00G 109.9 . . ?
C012 N00R Tm02 104.5(8) . 2_656 ?
C013 N00R Tm02 118.5(10) . 2_656 ?
C013 N00R C012 110.5(12) . . ?
C014 N00R Tm02 103.5(8) . 2_656 ?
C014 N00R C012 112.6(12) . . ?
C014 N00R C013 107.2(12) . . ?
O00B C00S H00S 114.8 . . ?
O00M C00S O00B 130.5(16) . . ?
O00M C00S H00S 114.8 . . ?
O00D C00T O00I 129.0(11) . . ?
O00D C00T H00T 115.5 . . ?
O00I C00T H00T 115.5 . . ?
N00K C00U C00O 111.9(10) . . ?
N00K C00U H00H 109.2 . . ?
N00K C00U H00I 109.2 . . ?
C00O C00U H00H 109.2 . . ?
C00O C00U H00I 109.2 . . ?
H00H C00U H00I 107.9 . . ?
O00A C00V H00J 108.8 . . ?
O00A C00V H00K 108.8 . . ?
H00J C00V H00K 107.7 . . ?
C01D C00V O00A 113.6(12) . . ?
C01D C00V H00J 108.8 . . ?
C01D C00V H00K 108.8 . . ?
O00E C00W O00H 131.9(11) . . ?
O00E C00W H00W 114.1 . . ?
O00H C00W H00W 114.1 . . ?
N00K C00X H00L 108.9 . . ?
N00K C00X H00M 108.9 . . ?
N00K C00X C017 113.2(10) . . ?
H00L C00X H00M 107.8 . . ?
C017 C00X H00L 108.9 . . ?
C017 C00X H00M 108.9 . . ?
O007 C00Y O00C 128.0(12) . . ?
O007 C00Y H00Y 116.0 . . ?
O00C C00Y H00Y 116.0 . . ?
N00L C00Z C00Q 112.8(10) . . ?
N00L C00Z H00N 109.0 . . ?
N00L C00Z H00O 109.0 . . ?
C00Q C00Z H00N 109.0 . . ?
C00Q C00Z H00O 109.0 . . ?
H00N C00Z H00O 107.8 . . ?
O006 C010 H01A 109.1 . . ?
O006 C010 H01B 109.1 . . ?
O006 C010 C014 112.5(10) . . ?
H01A C010 H01B 107.8 . . ?
C014 C010 H01A 109.1 . . ?
C014 C010 H01B 109.1 . . ?
O00G C011 H01C 109.9 . . ?
O00G C011 H01D 109.9 . . ?
O00G C011 C012 109.0(12) . . ?
H01C C011 H01D 108.3 . . ?
C012 C011 H01C 109.9 . . ?
C012 C011 H01D 109.9 . . ?
N00R C012 C011 115.1(11) . . ?
N00R C012 H01E 108.5 . . ?
N00R C012 H01F 108.5 . . ?
C011 C012 H01E 108.5 . . ?
C011 C012 H01F 108.5 . . ?
H01E C012 H01F 107.5 . . ?
N00R C013 H01G 109.5 . . ?
N00R C013 H01H 109.5 . . ?
N00R C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
N00R C014 C010 113.1(12) . . ?
N00R C014 H01J 109.0 . . ?
N00R C014 H01K 109.0 . . ?
C010 C014 H01J 109.0 . . ?
C010 C014 H01K 109.0 . . ?
H01J C014 H01K 107.8 . . ?
N00L C015 H01L 109.5 . . ?
N00L C015 H01M 109.5 . . ?
N00L C015 H01N 109.5 . . ?
H01L C015 H01M 109.5 . . ?
H01L C015 H01N 109.5 . . ?
H01M C015 H01N 109.5 . . ?
N00L C016 H01O 108.9 . . ?
N00L C016 H01P 108.9 . . ?
H01O C016 H01P 107.7 . . ?
C018 C016 N00L 113.2(10) . . ?
C018 C016 H01O 108.9 . . ?
C018 C016 H01P 108.9 . . ?
O008 C017 C00X 109.5(10) . . ?
O008 C017 H01Q 109.8 . . ?
O008 C017 H01R 109.8 . . ?
C00X C017 H01Q 109.8 . . ?
C00X C017 H01R 109.8 . . ?
H01Q C017 H01R 108.2 . . ?
O00J C018 C016 107.5(11) . . ?
O00J C018 H01S 110.2 . . ?
O00J C018 H01T 110.2 . . ?
C016 C018 H01S 110.2 . . ?
C016 C018 H01T 110.2 . . ?
H01S C018 H01T 108.5 . . ?
N00N C019 H01U 109.4 . . ?
N00N C019 H01V 109.4 . . ?
N00N C019 C01A 111.0(11) . . ?
H01U C019 H01V 108.0 . . ?
C01A C019 H01U 109.4 . . ?
C01A C019 H01V 109.4 . . ?
O00F C01A C019 110.9(12) . . ?
O00F C01A H01W 109.5 . . ?
O00F C01A H01X 109.5 . . ?
C019 C01A H01W 109.5 . . ?
C019 C01A H01X 109.5 . . ?
H01W C01A H01X 108.0 . . ?
N00N C01B H01Y 109.5 . . ?
N00N C01B H 109.5 . . ?
N00N C01B HA 109.5 . . ?
H01Y C01B H 109.5 . . ?
H01Y C01B HA 109.5 . . ?
H C01B HA 109.5 . . ?
N00N C01D H01Z 109.0 . . ?
N00N C01D HB 109.0 . . ?
C00V C01D N00N 112.8(15) . . ?
C00V C01D H01Z 109.0 . . ?
C00V C01D HB 109.0 . . ?
H01Z C01D HB 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tm01 O005 C00O C00U 45.4(11) . . . . ?
Tm01 O008 C017 C00X 24.9(13) . . . . ?
Tm01 O009 C00Q C00Z -18.7(14) . . . . ?
Tm01 O00B C00S O00M -180(100) 5_666 . . . ?
Tm01 O00H C00W O00E -3(2) . . . . ?
Tm01 O00J C018 C016 57.5(13) . . . . ?
Tm01 N00K C00U C00O 44.8(11) . . . . ?
Tm01 N00K C00X C017 46.0(11) . . . . ?
Tm01 N00L C00Z C00Q -49.5(10) . . . . ?
Tm01 N00L C016 C018 22.8(13) . . . . ?
Tm02 Al03 O008 Tm01 108.2(3) 2_656 . . . ?
Tm02 Al03 O008 C017 -79.4(10) 2_656 . . . ?
Tm02 Al03 O009 Tm01 -130.3(3) 2_656 . . . ?
Tm02 Al03 O009 C00Q 67.9(9) 2_656 . . . ?
Tm02 Al03 O00G C011 -168.5(15) 2_656 . . . ?
Tm02 O006 C010 C014 18.4(16) 2_656 . . . ?
Tm02 O00A C00V C01D -42.1(17) . . . . ?
Tm02 O00C C00Y O007 3(2) . . . . ?
Tm02 O00F C01A C019 -36.8(16) . . . . ?
Tm02 O00G C011 C012 -56.7(15) 2_656 . . . ?
Tm02 O00I C00T O00D 3(2) 2_656 . . . ?
Tm02 N00N C019 C01A -41.0(13) . . . . ?
Tm02 N00N C01D C00V -31.8(17) . . . . ?
Tm02 N00R C012 C011 -20.1(14) 2_656 . . . ?
Tm02 N00R C014 C010 46.7(13) 2_656 . . . ?
Al03 O008 C017 C00X -146.3(8) . . . . ?
Al03 O009 C00Q C00Z 139.4(8) . . . . ?
Al03 O00A C00V C01D -176.8(12) 2_656 . . . ?
Al03 O00D C00T O00I 9(2) . . . . ?
Al03 O00G C011 C012 110.7(12) . . . . ?
Al03 O00M C00S O00B -179.8(12) . . . . ?
Al04 O005 C00O C00U 178.7(7) . . . . ?
Al04 O006 C010 C014 -124.3(11) 2_656 . . . ?
Al04 O007 C00Y O00C -6(2) . . . . ?
Al04 O00E C00W O00H -7(2) . . . . ?
Al04 O00F C01A C019 117.1(11) . . . . ?
Al04 O00J C018 C016 -108.8(11) . . . . ?
O005 Al04 O00J Tm01 22.5(4) . . . . ?
O005 Al04 O00J C018 -170.0(11) . . . . ?
O005 C00O C00U N00K -59.5(12) . . . . ?
O006 Al04 O005 Tm01 -117.0(4) 2_656 . . . ?
O006 Al04 O005 C00O 103.5(8) 2_656 . . . ?
O006 Al04 O00F Tm02 -15.6(4) 2_656 . . . ?
O006 Al04 O00F C01A -172.6(11) 2_656 . . . ?
O006 Al04 O00J Tm01 119.2(4) 2_656 . . . ?
O006 Al04 O00J C018 -73.4(11) 2_656 . . . ?
O006 C010 C014 N00R -46.9(17) . . . . ?
O007 Al04 O005 Tm01 153.9(4) . . . . ?
O007 Al04 O005 C00O 14.3(8) . . . . ?
O007 Al04 O00F Tm02 72.7(4) . . . . ?
O007 Al04 O00F C01A -84.3(11) . . . . ?
O007 Al04 O00J Tm01 -10(3) . . . . ?
O007 Al04 O00J C018 158(2) . . . . ?
O008 Al03 O009 Tm01 3.1(4) . . . . ?
O008 Al03 O009 C00Q -158.7(10) . . . . ?
O008 Al03 O00G Tm02 162.7(4) . . . 2_656 ?
O008 Al03 O00G C011 -5.8(13) . . . . ?
O009 Al03 O008 Tm01 -3.0(4) . . . . ?
O009 Al03 O008 C017 169.3(10) . . . . ?
O009 Al03 O00G Tm02 -115.1(4) . . . 2_656 ?
O009 Al03 O00G C011 76.4(13) . . . . ?
O009 C00Q C00Z N00L 48.4(13) . . . . ?
O00A Al03 O009 Tm01 -172.8(4) 2_656 . . . ?
O00A Al03 O009 C00Q 25.5(10) 2_656 . . . ?
O00A Al03 O00G Tm02 -18.6(4) 2_656 . . 2_656 ?
O00A Al03 O00G C011 172.9(13) 2_656 . . . ?
O00A C00V C01D N00N 49(2) . . . . ?
O00D Al03 O008 Tm01 -174.9(4) . . . . ?
O00D Al03 O008 C017 -2.5(10) . . . . ?
O00D Al03 O009 Tm01 49(2) . . . . ?
O00D Al03 O009 C00Q -113(2) . . . . ?
O00D Al03 O00G Tm02 71.9(4) . . . 2_656 ?
O00D Al03 O00G C011 -96.6(13) . . . . ?
O00E Al04 O005 Tm01 73.5(4) . . . . ?
O00E Al04 O005 C00O -66.1(8) . . . . ?
O00E Al04 O00F Tm02 153.0(4) . . . . ?
O00E Al04 O00F C01A -4.0(11) . . . . ?
O00E Al04 O00J Tm01 -68.2(4) . . . . ?
O00E Al04 O00J C018 99.3(11) . . . . ?
O00F Al04 O00J Tm01 -158.3(4) . . . . ?
O00F Al04 O00J C018 9.2(11) . . . . ?
O00G Al03 O008 Tm01 93.1(4) . . . . ?
O00G Al03 O008 C017 -94.5(9) . . . . ?
O00G Al03 O009 Tm01 -92.1(4) . . . . ?
O00G Al03 O009 C00Q 106.1(9) . . . . ?
O00G C011 C012 N00R 47.9(18) . . . . ?
O00J Al04 O005 Tm01 -20.7(4) . . . . ?
O00J Al04 O005 C00O -160.3(8) . . . . ?
O00J Al04 O00F Tm02 -112.6(4) . . . . ?
O00J Al04 O00F C01A 90.4(11) . . . . ?
N00K C00X C017 O008 -48.8(14) . . . . ?
N00L C016 C018 O00J -48.8(15) . . . . ?
O00M Al03 O008 Tm01 -88.9(4) . . . . ?
O00M Al03 O008 C017 83.4(10) . . . . ?
O00M Al03 O009 Tm01 98.0(4) . . . . ?
O00M Al03 O009 C00Q -63.8(9) . . . . ?
O00M Al03 O00G Tm02 -6(3) . . . 2_656 ?
O00M Al03 O00G C011 -175(2) . . . . ?
N00N C019 C01A O00F 52.2(17) . . . . ?
C00P N00K C00U C00O -80.6(12) . . . . ?
C00P N00K C00X C017 169.5(10) . . . . ?
C00U N00K C00X C017 -67.9(13) . . . . ?
C00X N00K C00U C00O 158.1(10) . . . . ?
C00Z N00L C016 C018 -89.2(13) . . . . ?
C012 N00R C014 C010 -65.6(15) . . . . ?
C013 N00R C012 C011 -148.7(13) . . . . ?
C013 N00R C014 C010 172.7(13) . . . . ?
C014 N00R C012 C011 91.6(15) . . . . ?
C015 N00L C00Z C00Q -175.3(10) . . . . ?
C015 N00L C016 C018 149.9(12) . . . . ?
C016 N00L C00Z C00Q 64.3(13) . . . . ?
C019 N00N C01D C00V -146.2(14) . . . . ?
C01B N00N C019 C01A -164.3(14) . . . . ?
C01B N00N C01D C00V 94.1(17) . . . . ?
C01D N00N C019 C01A 74.0(14) . . . . ?

_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 -0.389 -0.204 0.250 781.9 196.1 '4.8 NC3OH7'
2 -0.731 -0.691 0.750 781.9 196.1 '4.8 NC3OH7'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.971
_oxdiff_exptl_absorpt_empirical_full_min 0.281
####################################################################### 
# 
# 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-195-Sm
_database_code_depnum_ccdc_archive 'CCDC 2335748'
loop_
_audit_author_name
_audit_author_address
'Qian-ru Sun'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-06-15 deposited with the CCDC.	2024-06-26 downloaded from the CCDC.
;
_audit_creation_date             2024-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AlOC-195-Sm
_chemical_formula_moiety         'C48 H96 Al4 N8 O32 Sm4'
_chemical_formula_sum            'C48 H96 Al4 N8 O32 Sm4'
_chemical_formula_weight         2006.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al Sm C H O N'
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'
Sm Sm -2.1958 10.6963 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.9072(5)
_cell_length_b                   10.2096(2)
_cell_length_c                   29.8833(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.087(3)
_cell_angle_gamma                90
_cell_volume                     7511.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14543
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.9640
_cell_measurement_theta_min      2.6390
_shelx_estimated_absorpt_T_max   0.286
_shelx_estimated_absorpt_T_min   0.026
_exptl_absorpt_coefficient_mu    16.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21872
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        52.932
_diffrn_reflns_theta_max         52.932
_diffrn_reflns_theta_min         2.915
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     79.00 105.00   0.50    0.05    --   75.78 125.00-120.00   52
  2  ω    115.00 145.00   0.50    0.05    --   75.78 125.00-120.00   60
  3  ω     96.00 155.00   0.50    0.05    --   75.78  38.00 150.00  118
  4  ω     95.00 120.00   0.50    0.05    --   75.78 100.00 156.00   50
  5  ω    -71.00 -15.00   0.50    0.05    --  -78.59  38.00   0.00  112
  6  ω    -89.00 -64.00   0.50    0.05    --  -78.59 125.00   0.00   50
  7  ω   -105.00 -13.00   0.50    0.05    --  -78.59 100.00 156.00  184
  8  ω    -18.00  56.00   0.50    0.05    --   -1.41  57.00  30.00  148
  9  ω    -41.00 -16.00   0.50    0.05    --   -1.41 100.00 156.00   50
 10  ω     15.00  65.00   0.50    0.05    --   75.78 -38.00  90.00  100
 11  ω     12.00  86.00   0.50    0.05    --   75.78-100.00  51.00  148
 12  ω     -6.00  33.00   0.50    0.05    --   -1.41 -99.00 -90.00   78
 13  ω     -8.00  19.00   0.50    0.05    --   -1.41-100.00  51.00   54
 14  ω   -121.00 -91.00   0.50    0.05    --  -78.59-100.00  51.00   60
 15  ω   -149.00 -82.00   0.50    0.05    --  -78.59-125.00 -30.00  134
 16  ω   -153.00-104.00   0.50    0.05    --  -78.59 -99.00 -60.00   98
 17  ω   -150.00 -88.00   0.50    0.05    --  -78.59 -99.00-150.00  124
;
_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      0.0054538000
_diffrn_orient_matrix_UB_12      -0.0313532000
_diffrn_orient_matrix_UB_13      0.0456695000
_diffrn_orient_matrix_UB_21      -0.0158309000
_diffrn_orient_matrix_UB_22      0.1208346000
_diffrn_orient_matrix_UB_23      0.0045962000
_diffrn_orient_matrix_UB_31      -0.0517649000
_diffrn_orient_matrix_UB_32      -0.0403131000
_diffrn_orient_matrix_UB_33      -0.0217526000
_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                5521
_reflns_number_total             6511
_reflns_odcompleteness_completeness 99.68
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.849
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6511
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.340
_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)+(0.1046P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00Z-N00L = C00Z-C013
 1 with sigma of 0.02
 C00Z-C013
 1.46 with sigma of 0.01
 N00L-Sm01 = N00L-C00X = N00L-C00Z = N00L-C012
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C01D) \\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C010) \\sim Ueq, Uanis(C015) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C0) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01C) \\sim Ueq, Uanis(C01D) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C018) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C016) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C01A) \\sim Ueq, Uanis(C018) \\sim Ueq, Uanis(C016) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00X) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C019) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01E) \\sim Ueq, Uanis(C01D) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Sm01) \\sim Ueq, Uanis(Sm02) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C013) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C014) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00Z) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C018) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O00H) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00Z) \\sim Ueq, Uanis(N00L) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: H01L(0.55) H01M(0.55) H01N(0.45) H01O(0.45) C018(0.55) H01P(0.55)
 H01Q(0.55) C019(0.5) H01R(0.5) H01S(0.5) C01A(0.45) H01T(0.45) H01U(0.45)
 H01Y(0.5) H(0.5) HA(0.5) HB(0.5) C01D(0.5) H01Z(0.5) HC(0.5) C01E(0.5)
 H01(0.5) HD(0.5) H1AA(0.5) H1AB(0.5) H1BC(0.5) H1BD(0.5) C0(0.5) H0A(0.5)
 H0B(0.5)
5.a Riding coordinates:
 C00X(H00L,H00M,H00N), C011(H01C,H01D,H01E)
5.b Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00T(H00F,H00G), C00U(H00H,H00I), C00V(H00J,H00K), C00Y(H00O,
 H00P), C00Z(H00R,H00T), C010(H01A,H01B), C012(H01F,H01G), C013(H01H,H01I),
 C015(H01J,H01K), C016(H01L,H01M), C016(H01N,H01O), C018(H01P,H01Q), C019(H01R,
 H01S), C01A(H01T,H01U), C01C(H01Y,H), C01C(HA,HB), C01D(H01Z,HC), C01E(H01,HD),
  C1(H1AA,H1AB), C1(H1BC,H1BD), C0(H0A,H0B)
5.c Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00S(H00S), C00W(H00W), C014(H014)
5.d Idealised Me refined as rotating group:
 C00R(H00C,H00D,H00E), C01B(H01V,H01W,H01X)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm01 Sm 0.61527(2) 0.21668(4) 0.36239(2) 0.02475(15) Uani 1 1 d D U . . .
Sm02 Sm 0.86056(2) 0.37840(4) 0.42960(2) 0.02277(15) Uani 1 1 d . U . A 1
Al03 Al 0.56591(8) 0.3079(2) 0.44203(8) 0.0266(5) Uani 1 1 d . . . . .
Al04 Al 0.73046(8) 0.2781(2) 0.35510(8) 0.0254(5) Uani 1 1 d . . . . .
O005 O 0.57334(19) 0.2449(5) 0.50416(18) 0.0246(11) Uani 1 1 d . . . . .
O006 O 0.69978(19) 0.2073(5) 0.62011(19) 0.0271(12) Uani 1 1 d . . . . .
O007 O 0.5650(2) 0.3734(5) 0.38304(19) 0.0303(13) Uani 1 1 d . . . . .
O008 O 0.5112(2) 0.1748(6) 0.40298(19) 0.0374(14) Uani 1 1 d . . . . .
O009 O 0.5291(2) 0.1083(5) 0.34012(19) 0.0293(12) Uani 1 1 d . . . . .
O00A O 0.6987(2) 0.1466(6) 0.3000(2) 0.0371(14) Uani 1 1 d . . . . .
O00B O 0.66259(19) 0.3552(6) 0.3337(2) 0.0319(13) Uani 1 1 d . . . . .
O00C O 0.7388(2) 0.3744(6) 0.3035(2) 0.0359(14) Uani 1 1 d . . . . .
O00D O 0.61735(19) 0.0931(6) 0.29397(19) 0.0306(12) Uani 1 1 d . . . . .
O00E O 0.70880(18) 0.1785(6) 0.39407(19) 0.0341(13) Uani 1 1 d . . . . .
O00F O 0.76824(19) 0.4003(6) 0.4050(2) 0.0317(13) Uani 1 1 d . . . . .
O00G O 0.8252(2) 0.4510(6) 0.3419(2) 0.0321(12) Uani 1 1 d . . . . .
O00H O 0.6203(2) 0.2000(7) 0.44304(19) 0.0418(16) Uani 1 1 d . U . . .
O00I O 0.4325(2) 0.4982(6) 0.4313(2) 0.0377(14) Uani 1 1 d . . . . .
N00J N 0.5907(2) 0.2048(6) 0.6022(2) 0.0239(14) Uani 1 1 d . . . . .
O00K O 0.8877(2) 0.4372(6) 0.5150(2) 0.0445(16) Uani 1 1 d . . . . .
N00L N 0.5521(3) 0.3570(7) 0.2870(2) 0.0372(17) Uani 1 1 d D U . . .
O00M O 0.5047(3) 0.4122(7) 0.4313(3) 0.059(2) Uani 1 1 d . . . . .
N00N N 0.6459(2) -0.0259(8) 0.4035(3) 0.0400(18) Uani 1 1 d . . . . .
N00O N 0.8344(3) 0.6224(7) 0.4436(3) 0.0422(19) Uani 1 1 d . . . . .
C00P C 0.5400(3) 0.1496(9) 0.5109(3) 0.0300(18) Uani 1 1 d . . . . .
H00A H 0.555775 0.061362 0.513479 0.036 Uiso 1 1 calc R U . . .
H00B H 0.503305 0.150403 0.481151 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.7796(3) 0.4292(9) 0.3041(3) 0.036(2) Uani 1 1 d . . . . .
H00Q H 0.775409 0.457641 0.272246 0.044 Uiso 1 1 calc R U . . .
C00R C 0.5828(4) 0.2503(10) 0.6448(3) 0.038(2) Uani 1 1 d . . . . .
H00C H 0.563389 0.334048 0.636032 0.057 Uiso 1 1 calc R U . . .
H00D H 0.618256 0.261804 0.674828 0.057 Uiso 1 1 calc R U . . .
H00E H 0.561569 0.185382 0.652140 0.057 Uiso 1 1 calc R U . . .
C00S C 0.5013(3) 0.1131(9) 0.3631(3) 0.034(2) Uani 1 1 d . . . . .
H00S H 0.468623 0.063717 0.348510 0.041 Uiso 1 1 calc R U . . .
C00T C 0.5358(3) 0.1793(9) 0.5583(3) 0.0299(18) Uani 1 1 d . . . . .
H00F H 0.512401 0.257019 0.552513 0.036 Uiso 1 1 calc R U . . .
H00G H 0.518743 0.104246 0.566389 0.036 Uiso 1 1 calc R U . . .
C00U C 0.6846(3) 0.1187(9) 0.6473(3) 0.039(2) Uani 1 1 d . . . . .
H00H H 0.690994 0.158428 0.679842 0.046 Uiso 1 1 calc R U . . .
H00I H 0.706712 0.038008 0.654748 0.046 Uiso 1 1 calc R U . . .
C00V C 0.6248(3) 0.0856(9) 0.6155(4) 0.040(2) Uani 1 1 d . . . . .
H00J H 0.619133 0.040598 0.584100 0.048 Uiso 1 1 calc R U . . .
H00K H 0.613538 0.025057 0.634779 0.048 Uiso 1 1 calc R U . . .
C00W C 0.6532(3) 0.0912(9) 0.2803(3) 0.035(2) Uani 1 1 d . . . . .
H00W H 0.644922 0.040715 0.250828 0.042 Uiso 1 1 calc R U . . .
C00X C 0.5220(3) 0.2914(10) 0.2362(3) 0.051(3) Uani 1 1 d D U . . .
H00L H 0.549024 0.252438 0.228062 0.076 Uiso 1 1 d R U . . .
H00M H 0.498414 0.350408 0.208772 0.076 Uiso 1 1 d R U . . .
H00N H 0.499974 0.221898 0.240052 0.076 Uiso 1 1 d R U . . .
C00Y C 0.5256(4) 0.4595(12) 0.3466(3) 0.055(3) Uani 1 1 d . . . . .
H00O H 0.541895 0.547443 0.349828 0.067 Uiso 1 1 calc R U . . .
H00P H 0.494374 0.467956 0.353471 0.067 Uiso 1 1 calc R U . . .
C00Z C 0.5811(3) 0.4573(10) 0.2798(4) 0.056(3) Uani 1 1 d D U . . .
H00R H 0.584323 0.529252 0.303242 0.068 Uiso 1 1 calc R U . . .
H00T H 0.559131 0.490961 0.244857 0.068 Uiso 1 1 calc R U . . .
C010 C 0.8775(4) 0.6631(12) 0.4918(4) 0.060(3) Uani 1 1 d . U . . .
H01A H 0.868120 0.748979 0.501022 0.072 Uiso 1 1 calc R U . . .
H01B H 0.911190 0.674111 0.489029 0.072 Uiso 1 1 calc R U . . .
C011 C 0.6108(5) -0.1313(10) 0.3801(4) 0.063(3) Uani 1 1 d . . . . .
H01C H 0.573041 -0.095373 0.366331 0.094 Uiso 1 1 d R U . . .
H01D H 0.623871 -0.199283 0.398821 0.094 Uiso 1 1 d R U . . .
H01E H 0.596621 -0.180113 0.347201 0.094 Uiso 1 1 d R U . . .
C012 C 0.5065(3) 0.4112(11) 0.2948(3) 0.051(3) Uani 1 1 d D . . . .
H01F H 0.488817 0.483758 0.270526 0.061 Uiso 1 1 calc R U . . .
H01G H 0.479017 0.341899 0.287572 0.061 Uiso 1 1 calc R U . . .
C013 C 0.6328(3) 0.4305(12) 0.2863(4) 0.062(3) Uani 1 1 d D U . . .
H01H H 0.652199 0.513304 0.288337 0.075 Uiso 1 1 calc R U . . .
H01I H 0.630354 0.379140 0.257238 0.075 Uiso 1 1 calc R U . . .
C014 C 0.4697(5) 0.4300(13) 0.4376(5) 0.075(3) Uani 1 1 d . U . . .
H014 H 0.468501 0.357837 0.457143 0.090 Uiso 1 1 calc R U . . .
C015 C 0.8875(5) 0.5645(11) 0.5336(4) 0.064(3) Uani 1 1 d . U . . .
H01J H 0.922771 0.582566 0.563679 0.077 Uiso 1 1 calc R U . . .
H01K H 0.858505 0.571385 0.543678 0.077 Uiso 1 1 calc R U . . .
C016 C 0.6527(6) -0.0084(12) 0.4555(4) 0.077(4) Uani 1 1 d . U . . .
H01L H 0.651451 -0.096637 0.468612 0.093 Uiso 0.55 1 calc R U P B 1
H01M H 0.689803 0.026062 0.476780 0.093 Uiso 0.55 1 calc R U P B 1
H01N H 0.684832 -0.060909 0.478292 0.093 Uiso 0.45 1 calc R U P C 2
H01O H 0.620888 -0.050384 0.455745 0.093 Uiso 0.45 1 calc R U P C 2
C018 C 0.6231(6) 0.0575(15) 0.4624(5) 0.030(3) Uani 0.55 1 d . U P D 1
H01P H 0.634705 0.059671 0.499181 0.037 Uiso 0.55 1 calc R U P D 1
H01Q H 0.586339 0.018443 0.445079 0.037 Uiso 0.55 1 calc R U P D 1
C019 C 0.7033(7) -0.0301(18) 0.4201(7) 0.034(4) Uani 0.5 1 d . U P E 1
H01R H 0.720155 -0.041051 0.457310 0.041 Uiso 0.5 1 calc R U P E 1
H01S H 0.709106 -0.114097 0.406785 0.041 Uiso 0.5 1 calc R U P E 1
C01A C 0.6599(6) 0.1363(16) 0.4826(6) 0.024(4) Uani 0.45 1 d . U P D 2
H01T H 0.652974 0.132826 0.512146 0.029 Uiso 0.45 1 calc R U P D 2
H01U H 0.696154 0.174732 0.492834 0.029 Uiso 0.45 1 calc R U P D 2
C01B C 0.8284(6) 0.7206(12) 0.4047(5) 0.096(5) Uani 1 1 d . U . . .
H01V H 0.864091 0.739550 0.407439 0.144 Uiso 1 1 calc R U . . .
H01W H 0.812814 0.801335 0.410142 0.144 Uiso 1 1 calc R U . . .
H01X H 0.804311 0.685878 0.370866 0.144 Uiso 1 1 calc R U . . .
C01C C 0.7824(6) 0.6049(15) 0.4451(7) 0.095(5) Uani 1 1 d . U . . .
H01Y H 0.787701 0.549157 0.474212 0.114 Uiso 0.5 1 calc R U P A 1
H H 0.767733 0.690655 0.448341 0.114 Uiso 0.5 1 calc R U P A 1
HA H 0.791514 0.595574 0.481245 0.114 Uiso 0.5 1 calc R U P A 2
HB H 0.761906 0.687854 0.433049 0.114 Uiso 0.5 1 calc R U P A 2
C01D C 0.7457(9) 0.542(2) 0.3976(10) 0.057(6) Uani 0.5 1 d . U P A 1
H01Z H 0.747095 0.585493 0.368522 0.068 Uiso 0.5 1 calc R U P A 1
HC H 0.707891 0.543399 0.392088 0.068 Uiso 0.5 1 calc R U P A 1
C01E C 0.7460(9) 0.502(3) 0.4184(10) 0.057(6) Uani 0.5 1 d . U P A 2
H01 H 0.730398 0.467477 0.439661 0.068 Uiso 0.5 1 calc R U P A 2
HD H 0.715807 0.538638 0.387213 0.068 Uiso 0.5 1 calc R U P A 2
C1 C 0.7331(4) 0.0503(14) 0.4133(6) 0.083(4) Uani 1 1 d . U . . .
H1AA H 0.744134 0.011680 0.389106 0.100 Uiso 0.5 1 calc R U P E 1
H1AB H 0.766491 0.063062 0.445910 0.100 Uiso 0.5 1 calc R U P E 1
H1BC H 0.749346 0.050106 0.450720 0.100 Uiso 0.5 1 calc R U P E 2
H1BD H 0.762726 0.035215 0.404463 0.100 Uiso 0.5 1 calc R U P E 2
C0 C 0.6912(8) -0.064(2) 0.3913(9) 0.049(5) Uani 0.5 1 d . U P E 2
H0A H 0.677206 -0.072993 0.354264 0.059 Uiso 0.5 1 calc R U P E 2
H0B H 0.707851 -0.148597 0.407767 0.059 Uiso 0.5 1 calc R U P E 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
Sm01 O007 2.393(5) . ?
Sm01 O009 2.438(5) . ?
Sm01 O00B 2.354(5) . ?
Sm01 O00D 2.426(5) . ?
Sm01 O00E 2.353(5) . ?
Sm01 O00H 2.353(5) . ?
Sm01 N00L 2.549(7) . ?
Sm01 N00N 2.717(7) . ?
Sm02 O005 2.396(5) 2_656 ?
Sm02 O006 2.396(5) 2_656 ?
Sm02 O00F 2.334(5) . ?
Sm02 O00G 2.441(5) . ?
Sm02 O00I 2.351(5) 6_665 ?
Sm02 N00J 2.667(6) 2_656 ?
Sm02 O00K 2.371(6) . ?
Sm02 N00O 2.684(7) . ?
Al03 O005 1.882(5) . ?
Al03 O007 1.874(5) . ?
Al03 O008 1.965(6) . ?
Al03 O00H 1.865(6) . ?
Al03 O00K 1.871(6) 2_656 ?
Al03 O00M 1.909(6) . ?
Al04 O006 1.872(5) 2_656 ?
Al04 O00A 1.981(6) . ?
Al04 O00B 1.864(5) . ?
Al04 O00C 1.933(6) . ?
Al04 O00E 1.849(6) . ?
Al04 O00F 1.848(6) . ?
O005 C00P 1.424(9) . ?
O006 C00U 1.407(9) . ?
O007 C00Y 1.428(10) . ?
O008 C00S 1.258(9) . ?
O009 C00S 1.255(9) . ?
O00A C00W 1.256(9) . ?
O00B C013 1.476(11) . ?
O00C C00Q 1.260(9) . ?
O00D C00W 1.246(9) . ?
O00E C1 1.462(13) . ?
O00F C01D 1.55(2) . ?
O00F C01E 1.36(2) . ?
O00G C00Q 1.261(10) . ?
O00H C018 1.554(16) . ?
O00H C01A 1.345(16) . ?
O00I C014 1.189(12) . ?
N00J C00R 1.466(9) . ?
N00J C00T 1.497(9) . ?
N00J C00V 1.479(10) . ?
O00K C015 1.415(12) . ?
N00L C00X 1.502(10) . ?
N00L C00Z 1.383(9) . ?
N00L C012 1.503(9) . ?
O00M C014 1.092(11) . ?
N00N C011 1.401(13) . ?
N00N C016 1.484(14) . ?
N00N C019 1.435(17) . ?
N00N C0 1.52(2) . ?
N00O C010 1.436(13) . ?
N00O C01B 1.485(15) . ?
N00O C01C 1.482(15) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00P C00T 1.508(10) . ?
C00Q H00Q 0.9500 . ?
C00R H00C 0.9800 . ?
C00R H00D 0.9800 . ?
C00R H00E 0.9800 . ?
C00S H00S 0.9500 . ?
C00T H00F 0.9900 . ?
C00T H00G 0.9900 . ?
C00U H00H 0.9900 . ?
C00U H00I 0.9900 . ?
C00U C00V 1.521(10) . ?
C00V H00J 0.9900 . ?
C00V H00K 0.9900 . ?
C00W H00W 0.9500 . ?
C00X H00L 0.9805 . ?
C00X H00M 0.9799 . ?
C00X H00N 0.9794 . ?
C00Y H00O 0.9900 . ?
C00Y H00P 0.9900 . ?
C00Y C012 1.465(13) . ?
C00Z H00R 0.9900 . ?
C00Z H00T 0.9900 . ?
C00Z C013 1.389(8) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C015 1.523(16) . ?
C011 H01C 1.0038 . ?
C011 H01D 0.8574 . ?
C011 H01E 1.0024 . ?
C012 H01F 0.9900 . ?
C012 H01G 0.9900 . ?
C013 H01H 0.9900 . ?
C013 H01I 0.9900 . ?
C014 H014 0.9500 . ?
C015 H01J 0.9900 . ?
C015 H01K 0.9900 . ?
C016 H01L 0.9900 . ?
C016 H01M 0.9900 . ?
C016 H01N 0.9900 . ?
C016 H01O 0.9900 . ?
C016 C018 1.157(18) . ?
C016 C01A 1.65(2) . ?
C018 H01P 0.9900 . ?
C018 H01Q 0.9900 . ?
C019 H01R 0.9900 . ?
C019 H01S 0.9900 . ?
C019 C1 1.252(19) . ?
C01A H01T 0.9900 . ?
C01A H01U 0.9900 . ?
C01B H01V 0.9800 . ?
C01B H01W 0.9800 . ?
C01B H01X 0.9800 . ?
C01C H01Y 0.9900 . ?
C01C H 0.9900 . ?
C01C HA 0.9900 . ?
C01C HB 0.9900 . ?
C01C C01D 1.45(3) . ?
C01C C01E 1.42(3) . ?
C01D H01Z 0.9900 . ?
C01D HC 0.9900 . ?
C01E H01 0.9900 . ?
C01E HD 0.9900 . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 C0 1.57(2) . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O007 Sm01 O009 75.57(18) . . ?
O007 Sm01 O00D 144.54(17) . . ?
O007 Sm01 N00L 66.85(19) . . ?
O007 Sm01 N00N 126.2(2) . . ?
O009 Sm01 N00L 80.28(19) . . ?
O009 Sm01 N00N 76.72(18) . . ?
O00B Sm01 O007 100.9(2) . . ?
O00B Sm01 O009 145.44(17) . . ?
O00B Sm01 O00D 76.46(19) . . ?
O00B Sm01 N00L 67.27(19) . . ?
O00B Sm01 N00N 126.91(19) . . ?
O00D Sm01 O009 86.90(17) . . ?
O00D Sm01 N00L 80.1(2) . . ?
O00D Sm01 N00N 77.3(2) . . ?
O00E Sm01 O007 133.0(2) . . ?
O00E Sm01 O009 143.1(2) . . ?
O00E Sm01 O00B 62.60(18) . . ?
O00E Sm01 O00D 77.92(18) . . ?
O00E Sm01 O00H 93.20(17) . . ?
O00E Sm01 N00L 128.55(19) . . ?
O00E Sm01 N00N 67.3(2) . . ?
O00H Sm01 O007 62.86(18) . . ?
O00H Sm01 O009 79.78(19) . . ?
O00H Sm01 O00B 130.0(2) . . ?
O00H Sm01 O00D 144.3(2) . . ?
O00H Sm01 N00L 128.99(19) . . ?
O00H Sm01 N00N 67.5(2) . . ?
N00L Sm01 N00N 148.4(2) . . ?
O005 Sm02 O00G 145.57(17) 2_656 . ?
O005 Sm02 N00J 65.98(17) 2_656 2_656 ?
O005 Sm02 N00O 124.0(2) 2_656 . ?
O006 Sm02 O005 98.08(17) 2_656 2_656 ?
O006 Sm02 O00G 75.20(18) 2_656 . ?
O006 Sm02 N00J 67.79(17) 2_656 2_656 ?
O006 Sm02 N00O 127.6(2) 2_656 . ?
O00F Sm02 O005 128.39(19) . 2_656 ?
O00F Sm02 O006 61.66(17) . 2_656 ?
O00F Sm02 O00G 78.74(18) . . ?
O00F Sm02 O00I 139.5(2) . 6_665 ?
O00F Sm02 N00J 128.65(18) . 2_656 ?
O00F Sm02 O00K 93.47(19) . . ?
O00F Sm02 N00O 67.6(2) . . ?
O00G Sm02 N00J 80.52(18) . 2_656 ?
O00G Sm02 N00O 83.3(2) . . ?
O00I Sm02 O005 88.24(18) 6_665 2_656 ?
O00I Sm02 O006 138.42(18) 6_665 2_656 ?
O00I Sm02 O00G 76.70(18) 6_665 . ?
O00I Sm02 N00J 77.9(2) 6_665 2_656 ?
O00I Sm02 O00K 90.2(2) 6_665 . ?
O00I Sm02 N00O 78.0(2) 6_665 . ?
N00J Sm02 N00O 153.5(2) 2_656 . ?
O00K Sm02 O005 61.52(18) . 2_656 ?
O00K Sm02 O006 128.8(2) . 2_656 ?
O00K Sm02 O00G 147.3(2) . . ?
O00K Sm02 N00J 126.38(19) . 2_656 ?
O00K Sm02 N00O 64.5(2) . . ?
O005 Al03 Sm02 41.13(16) . 2_656 ?
O005 Al03 O008 92.5(2) . . ?
O005 Al03 O00M 91.8(3) . . ?
O007 Al03 Sm02 134.8(2) . 2_656 ?
O007 Al03 O005 175.1(3) . . ?
O007 Al03 O008 91.4(2) . . ?
O007 Al03 O00M 91.6(3) . . ?
O008 Al03 Sm02 133.64(17) . 2_656 ?
O00H Al03 Sm02 92.95(18) . 2_656 ?
O00H Al03 O005 94.1(2) . . ?
O00H Al03 O007 82.9(2) . . ?
O00H Al03 O008 90.0(3) . . ?
O00H Al03 O00K 96.4(3) . 2_656 ?
O00H Al03 O00M 172.1(3) . . ?
O00K Al03 Sm02 40.21(18) 2_656 2_656 ?
O00K Al03 O005 81.0(2) 2_656 . ?
O00K Al03 O007 95.4(3) 2_656 . ?
O00K Al03 O008 171.2(3) 2_656 . ?
O00K Al03 O00M 89.8(3) 2_656 . ?
O00M Al03 Sm02 95.0(2) . 2_656 ?
O00M Al03 O008 84.4(3) . . ?
O006 Al04 O00A 92.4(2) 2_656 . ?
O006 Al04 O00C 91.1(2) 2_656 . ?
O00B Al04 O006 176.6(3) . 2_656 ?
O00B Al04 O00A 91.0(2) . . ?
O00B Al04 O00C 89.8(2) . . ?
O00C Al04 O00A 81.7(3) . . ?
O00E Al04 O006 97.2(2) . 2_656 ?
O00E Al04 O00A 90.0(3) . . ?
O00E Al04 O00B 82.4(2) . . ?
O00E Al04 O00C 168.5(2) . . ?
O00F Al04 O006 81.4(2) . 2_656 ?
O00F Al04 O00A 172.2(2) . . ?
O00F Al04 O00B 95.3(3) . . ?
O00F Al04 O00C 93.7(3) . . ?
O00F Al04 O00E 95.4(3) . . ?
Al03 O005 Sm02 107.8(2) . 2_656 ?
C00P O005 Sm02 124.9(4) . 2_656 ?
C00P O005 Al03 126.6(4) . . ?
Al04 O006 Sm02 105.1(2) 2_656 2_656 ?
C00U O006 Sm02 120.8(4) . 2_656 ?
C00U O006 Al04 124.0(5) . 2_656 ?
Al03 O007 Sm01 104.7(2) . . ?
C00Y O007 Sm01 123.3(5) . . ?
C00Y O007 Al03 127.0(5) . . ?
C00S O008 Al03 132.2(5) . . ?
C00S O009 Sm01 128.1(5) . . ?
C00W O00A Al04 130.8(5) . . ?
Al04 O00B Sm01 106.0(3) . . ?
C013 O00B Sm01 120.2(4) . . ?
C013 O00B Al04 124.8(5) . . ?
C00Q O00C Al04 131.3(5) . . ?
C00W O00D Sm01 128.8(5) . . ?
Al04 O00E Sm01 106.6(2) . . ?
C1 O00E Sm01 121.9(5) . . ?
C1 O00E Al04 120.7(6) . . ?
Al04 O00F Sm02 108.4(2) . . ?
C01D O00F Sm02 116.5(10) . . ?
C01D O00F Al04 118.4(10) . . ?
C01E O00F Al04 125.9(10) . . ?
C00Q O00G Sm02 129.3(5) . . ?
Al03 O00H Sm01 106.6(2) . . ?
C018 O00H Sm01 114.6(6) . . ?
C018 O00H Al03 117.2(6) . . ?
C01A O00H Sm01 124.3(8) . . ?
C01A O00H Al03 128.7(8) . . ?
C014 O00I Sm02 172.0(7) . 6_565 ?
C00R N00J Sm02 114.2(5) . 2_656 ?
C00R N00J C00T 107.8(6) . . ?
C00R N00J C00V 111.5(7) . . ?
C00T N00J Sm02 106.7(4) . 2_656 ?
C00V N00J Sm02 105.8(4) . 2_656 ?
C00V N00J C00T 110.8(6) . . ?
Al03 O00K Sm02 109.1(3) 2_656 . ?
C015 O00K Sm02 126.6(6) . . ?
C015 O00K Al03 120.5(6) . 2_656 ?
C00X N00L Sm01 117.9(5) . . ?
C00X N00L C012 102.0(7) . . ?
C00Z N00L Sm01 110.0(5) . . ?
C00Z N00L C00X 105.3(7) . . ?
C00Z N00L C012 110.6(8) . . ?
C012 N00L Sm01 110.7(5) . . ?
C014 O00M Al03 149.9(8) . . ?
C011 N00N Sm01 118.5(5) . . ?
C011 N00N C016 109.2(8) . . ?
C011 N00N C019 123.6(10) . . ?
C011 N00N C0 98.4(11) . . ?
C016 N00N Sm01 102.8(6) . . ?
C016 N00N C0 124.7(11) . . ?
C019 N00N Sm01 104.3(8) . . ?
C019 N00N C016 94.0(10) . . ?
C0 N00N Sm01 104.4(8) . . ?
C010 N00O Sm02 105.3(6) . . ?
C010 N00O C01B 108.8(9) . . ?
C010 N00O C01C 112.0(10) . . ?
C01B N00O Sm02 116.3(7) . . ?
C01C N00O Sm02 103.6(7) . . ?
C01C N00O C01B 110.7(10) . . ?
O005 C00P H00A 109.7 . . ?
O005 C00P H00B 109.7 . . ?
O005 C00P C00T 109.9(6) . . ?
H00A C00P H00B 108.2 . . ?
C00T C00P H00A 109.7 . . ?
C00T C00P H00B 109.7 . . ?
O00C C00Q O00G 128.1(7) . . ?
O00C C00Q H00Q 115.9 . . ?
O00G C00Q H00Q 115.9 . . ?
N00J C00R H00C 109.5 . . ?
N00J C00R H00D 109.5 . . ?
N00J C00R H00E 109.5 . . ?
H00C C00R H00D 109.5 . . ?
H00C C00R H00E 109.5 . . ?
H00D C00R H00E 109.5 . . ?
O008 C00S H00S 115.8 . . ?
O009 C00S O008 128.4(8) . . ?
O009 C00S H00S 115.8 . . ?
N00J C00T C00P 111.0(6) . . ?
N00J C00T H00F 109.4 . . ?
N00J C00T H00G 109.4 . . ?
C00P C00T H00F 109.4 . . ?
C00P C00T H00G 109.4 . . ?
H00F C00T H00G 108.0 . . ?
O006 C00U H00H 109.9 . . ?
O006 C00U H00I 109.9 . . ?
O006 C00U C00V 108.9(7) . . ?
H00H C00U H00I 108.3 . . ?
C00V C00U H00H 109.9 . . ?
C00V C00U H00I 109.9 . . ?
N00J C00V C00U 111.3(7) . . ?
N00J C00V H00J 109.4 . . ?
N00J C00V H00K 109.4 . . ?
C00U C00V H00J 109.4 . . ?
C00U C00V H00K 109.4 . . ?
H00J C00V H00K 108.0 . . ?
O00A C00W H00W 115.5 . . ?
O00D C00W O00A 129.1(8) . . ?
O00D C00W H00W 115.5 . . ?
N00L C00X H00L 107.5 . . ?
N00L C00X H00M 114.0 . . ?
N00L C00X H00N 106.8 . . ?
H00L C00X H00M 109.4 . . ?
H00L C00X H00N 109.5 . . ?
H00M C00X H00N 109.5 . . ?
O007 C00Y H00O 109.3 . . ?
O007 C00Y H00P 109.3 . . ?
O007 C00Y C012 111.5(8) . . ?
H00O C00Y H00P 108.0 . . ?
C012 C00Y H00O 109.3 . . ?
C012 C00Y H00P 109.3 . . ?
N00L C00Z H00R 107.7 . . ?
N00L C00Z H00T 107.7 . . ?
N00L C00Z C013 118.5(9) . . ?
H00R C00Z H00T 107.1 . . ?
C013 C00Z H00R 107.7 . . ?
C013 C00Z H00T 107.7 . . ?
N00O C010 H01A 109.2 . . ?
N00O C010 H01B 109.2 . . ?
N00O C010 C015 112.0(9) . . ?
H01A C010 H01B 107.9 . . ?
C015 C010 H01A 109.2 . . ?
C015 C010 H01B 109.2 . . ?
N00N C011 H01C 106.1 . . ?
N00N C011 H01D 108.3 . . ?
N00N C011 H01E 137.0 . . ?
H01C C011 H01D 127.2 . . ?
H01C C011 H01E 85.7 . . ?
H01D C011 H01E 95.1 . . ?
N00L C012 H01F 109.2 . . ?
N00L C012 H01G 109.2 . . ?
C00Y C012 N00L 111.9(7) . . ?
C00Y C012 H01F 109.2 . . ?
C00Y C012 H01G 109.2 . . ?
H01F C012 H01G 107.9 . . ?
O00B C013 H01H 110.0 . . ?
O00B C013 H01I 110.0 . . ?
C00Z C013 O00B 108.4(8) . . ?
C00Z C013 H01H 110.0 . . ?
C00Z C013 H01I 110.0 . . ?
H01H C013 H01I 108.4 . . ?
O00I C014 H014 105.7 . . ?
O00M C014 O00I 148.5(12) . . ?
O00M C014 H014 105.7 . . ?
O00K C015 C010 108.6(9) . . ?
O00K C015 H01J 110.0 . . ?
O00K C015 H01K 110.0 . . ?
C010 C015 H01J 110.0 . . ?
C010 C015 H01K 110.0 . . ?
H01J C015 H01K 108.4 . . ?
N00N C016 H01L 107.2 . . ?
N00N C016 H01M 107.2 . . ?
N00N C016 H01N 106.5 . . ?
N00N C016 H01O 106.5 . . ?
N00N C016 C01A 123.2(10) . . ?
H01L C016 H01M 106.8 . . ?
H01N C016 H01O 106.5 . . ?
C018 C016 N00N 120.4(12) . . ?
C018 C016 H01L 107.2 . . ?
C018 C016 H01M 107.2 . . ?
C01A C016 H01N 106.5 . . ?
C01A C016 H01O 106.5 . . ?
O00H C018 H01P 108.9 . . ?
O00H C018 H01Q 108.9 . . ?
C016 C018 O00H 113.2(12) . . ?
C016 C018 H01P 108.9 . . ?
C016 C018 H01Q 108.9 . . ?
H01P C018 H01Q 107.8 . . ?
N00N C019 H01R 104.8 . . ?
N00N C019 H01S 104.8 . . ?
H01R C019 H01S 105.8 . . ?
C1 C019 N00N 130.0(15) . . ?
C1 C019 H01R 104.8 . . ?
C1 C019 H01S 104.8 . . ?
O00H C01A C016 98.2(11) . . ?
O00H C01A H01T 112.1 . . ?
O00H C01A H01U 112.1 . . ?
C016 C01A H01T 112.1 . . ?
C016 C01A H01U 112.1 . . ?
H01T C01A H01U 109.8 . . ?
N00O C01B H01V 109.5 . . ?
N00O C01B H01W 109.5 . . ?
N00O C01B H01X 109.5 . . ?
H01V C01B H01W 109.5 . . ?
H01V C01B H01X 109.5 . . ?
H01W C01B H01X 109.5 . . ?
N00O C01C H01Y 110.6 . . ?
N00O C01C H 110.6 . . ?
N00O C01C HA 106.9 . . ?
N00O C01C HB 106.9 . . ?
H01Y C01C H 108.7 . . ?
HA C01C HB 106.7 . . ?
C01D C01C N00O 105.8(15) . . ?
C01D C01C H01Y 110.6 . . ?
C01D C01C H 110.6 . . ?
C01E C01C N00O 121.5(13) . . ?
C01E C01C HA 107.0 . . ?
C01E C01C HB 106.9 . . ?
O00F C01D H01Z 111.2 . . ?
O00F C01D HC 111.2 . . ?
C01C C01D O00F 102.7(15) . . ?
C01C C01D H01Z 111.2 . . ?
C01C C01D HC 111.2 . . ?
H01Z C01D HC 109.1 . . ?
O00F C01E C01C 115.3(16) . . ?
O00F C01E H01 108.5 . . ?
O00F C01E HD 108.5 . . ?
C01C C01E H01 108.5 . . ?
C01C C01E HD 108.5 . . ?
H01 C01E HD 107.5 . . ?
O00E C1 H1AA 108.4 . . ?
O00E C1 H1AB 108.4 . . ?
O00E C1 H1BC 109.0 . . ?
O00E C1 H1BD 109.0 . . ?
O00E C1 C0 112.8(10) . . ?
C019 C1 O00E 115.4(11) . . ?
C019 C1 H1AA 108.4 . . ?
C019 C1 H1AB 108.4 . . ?
H1AA C1 H1AB 107.5 . . ?
H1BC C1 H1BD 107.8 . . ?
C0 C1 H1BC 109.0 . . ?
C0 C1 H1BD 109.0 . . ?
N00N C0 C1 104.3(15) . . ?
N00N C0 H0A 110.9 . . ?
N00N C0 H0B 110.9 . . ?
C1 C0 H0A 110.9 . . ?
C1 C0 H0B 110.9 . . ?
H0A C0 H0B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm01 O007 C00Y C012 19.8(11) . . . . ?
Sm01 O009 C00S O008 0.1(13) . . . . ?
Sm01 O00B C013 C00Z 29.6(12) . . . . ?
Sm01 O00D C00W O00A 4.4(14) . . . . ?
Sm01 O00E C1 C019 -12.1(18) . . . . ?
Sm01 O00E C1 C0 23.2(16) . . . . ?
Sm01 O00H C018 C016 44.0(15) . . . . ?
Sm01 O00H C01A C016 -56.4(13) . . . . ?
Sm01 N00L C00Z C013 39.3(11) . . . . ?
Sm01 N00L C012 C00Y 43.1(10) . . . . ?
Sm01 N00N C016 C018 38.2(15) . . . . ?
Sm01 N00N C016 C01A -18.3(13) . . . . ?
Sm01 N00N C019 C1 -7(2) . . . . ?
Sm01 N00N C0 C1 54.9(13) . . . . ?
Sm02 Al03 O005 C00P 170.7(7) 2_656 . . . ?
Sm02 Al03 O007 Sm01 101.0(3) 2_656 . . . ?
Sm02 Al03 O007 C00Y -103.6(8) 2_656 . . . ?
Sm02 Al03 O00H Sm01 -149.2(2) 2_656 . . . ?
Sm02 Al03 O00H C018 80.9(7) 2_656 . . . ?
Sm02 O005 C00P C00T 21.8(9) 2_656 . . . ?
Sm02 O006 C00U C00V 38.6(9) 2_656 . . . ?
Sm02 O00F C01D C01C -52.8(19) . . . . ?
Sm02 O00G C00Q O00C 7.4(14) . . . . ?
Sm02 N00J C00T C00P 49.3(7) 2_656 . . . ?
Sm02 N00J C00V C00U 46.3(8) 2_656 . . . ?
Sm02 O00K C015 C010 -11.1(12) . . . . ?
Sm02 N00O C010 C015 -52.6(9) . . . . ?
Sm02 N00O C01C C01D -57.1(14) . . . . ?
Al03 O005 C00P C00T -147.3(5) . . . . ?
Al03 O007 C00Y C012 -131.3(7) . . . . ?
Al03 O008 C00S O009 10.0(14) . . . . ?
Al03 O00H C018 C016 170.0(11) . . . . ?
Al03 O00H C01A C016 132.5(9) . . . . ?
Al03 O00K C015 C010 144.9(7) 2_656 . . . ?
Al03 O00M C014 O00I 177.2(15) . . . . ?
Al04 O006 C00U C00V 178.7(5) 2_656 . . . ?
Al04 O00A C00W O00D -8.9(15) . . . . ?
Al04 O00B C013 C00Z 172.0(7) . . . . ?
Al04 O00C C00Q O00G -10.7(15) . . . . ?
Al04 O00E C1 C019 -151.6(12) . . . . ?
Al04 O00E C1 C0 -116.4(12) . . . . ?
Al04 O00F C01D C01C 175.2(11) . . . . ?
Al04 O00F C01E C01C -160.5(14) . . . . ?
O005 Al03 O00H Sm01 169.6(3) . . . . ?
O005 Al03 O00H C018 39.7(7) . . . . ?
O005 Al03 O00H C01A -18.0(11) . . . . ?
O005 C00P C00T N00J -48.2(9) . . . . ?
O006 Al04 O00E Sm01 -170.4(3) 2_656 . . . ?
O006 Al04 O00E C1 -25.5(8) 2_656 . . . ?
O006 Al04 O00F Sm02 15.9(3) 2_656 . . . ?
O006 Al04 O00F C01D 151.4(12) 2_656 . . . ?
O006 Al04 O00F C01E -175.8(16) 2_656 . . . ?
O006 C00U C00V N00J -57.6(10) . . . . ?
O007 Al03 O00H Sm01 -14.3(3) . . . . ?
O007 Al03 O00H C018 -144.2(7) . . . . ?
O007 Al03 O00H C01A 158.0(11) . . . . ?
O007 C00Y C012 N00L -41.3(12) . . . . ?
O008 Al03 O005 Sm02 179.9(2) . . . 2_656 ?
O008 Al03 O005 C00P -9.4(6) . . . . ?
O008 Al03 O007 Sm01 -75.9(3) . . . . ?
O008 Al03 O007 C00Y 79.5(8) . . . . ?
O008 Al03 O00H Sm01 77.1(3) . . . . ?
O008 Al03 O00H C018 -52.8(7) . . . . ?
O008 Al03 O00H C01A -110.5(11) . . . . ?
O00A Al04 O00B Sm01 76.9(3) . . . . ?
O00A Al04 O00B C013 -69.8(8) . . . . ?
O00A Al04 O00E Sm01 -78.0(3) . . . . ?
O00A Al04 O00E C1 66.9(8) . . . . ?
O00B Al04 O00E Sm01 13.0(3) . . . . ?
O00B Al04 O00E C1 157.9(8) . . . . ?
O00B Al04 O00F Sm02 -164.8(3) . . . . ?
O00B Al04 O00F C01D -29.3(12) . . . . ?
O00B Al04 O00F C01E 3.5(16) . . . . ?
O00C Al04 O00B Sm01 158.6(3) . . . . ?
O00C Al04 O00B C013 11.9(8) . . . . ?
O00C Al04 O00E Sm01 -34.5(16) . . . . ?
O00C Al04 O00E C1 110.4(15) . . . . ?
O00C Al04 O00F Sm02 -74.7(3) . . . . ?
O00C Al04 O00F C01D 60.9(12) . . . . ?
O00C Al04 O00F C01E 93.6(16) . . . . ?
O00E Al04 O00B Sm01 -12.9(3) . . . . ?
O00E Al04 O00B C013 -159.6(8) . . . . ?
O00E Al04 O00F Sm02 112.3(3) . . . . ?
O00E Al04 O00F C01D -112.1(12) . . . . ?
O00E Al04 O00F C01E -79.3(16) . . . . ?
O00E C1 C0 N00N -54.5(17) . . . . ?
O00F Al04 O00B Sm01 -107.7(3) . . . . ?
O00F Al04 O00B C013 105.6(8) . . . . ?
O00F Al04 O00E Sm01 107.6(3) . . . . ?
O00F Al04 O00E C1 -107.4(8) . . . . ?
O00H Al03 O005 Sm02 89.8(3) . . . 2_656 ?
O00H Al03 O005 C00P -99.5(6) . . . . ?
O00H Al03 O007 Sm01 14.0(3) . . . . ?
O00H Al03 O007 C00Y 169.3(8) . . . . ?
O00K Al03 O005 Sm02 -6.0(3) 2_656 . . 2_656 ?
O00K Al03 O005 C00P 164.6(6) 2_656 . . . ?
O00K Al03 O007 Sm01 109.7(3) 2_656 . . . ?
O00K Al03 O007 C00Y -94.9(8) 2_656 . . . ?
O00K Al03 O00H Sm01 -109.0(3) 2_656 . . . ?
O00K Al03 O00H C018 121.1(7) 2_656 . . . ?
O00K Al03 O00H C01A 63.4(11) 2_656 . . . ?
N00L C00Z C013 O00B -46.0(14) . . . . ?
O00M Al03 O005 Sm02 -95.6(3) . . . 2_656 ?
O00M Al03 O005 C00P 75.1(6) . . . . ?
O00M Al03 O007 Sm01 -160.3(3) . . . . ?
O00M Al03 O007 C00Y -5.0(8) . . . . ?
N00N C016 C018 O00H -56.7(18) . . . . ?
N00N C016 C01A O00H 45.0(16) . . . . ?
N00N C019 C1 O00E 13(3) . . . . ?
N00O C010 C015 O00K 45.0(12) . . . . ?
N00O C01C C01D O00F 72.8(18) . . . . ?
N00O C01C C01E O00F 19(3) . . . . ?
C00R N00J C00T C00P 172.3(7) . . . . ?
C00R N00J C00V C00U -78.3(8) . . . . ?
C00T N00J C00V C00U 161.5(7) . . . . ?
C00V N00J C00T C00P -65.4(8) . . . . ?
C00X N00L C00Z C013 -88.7(11) . . . . ?
C00X N00L C012 C00Y 169.4(9) . . . . ?
C00Z N00L C012 C00Y -79.1(11) . . . . ?
C010 N00O C01C C01D -170.1(13) . . . . ?
C010 N00O C01C C01E -142.1(19) . . . . ?
C011 N00N C016 C018 -88.5(15) . . . . ?
C011 N00N C016 C01A -145.0(12) . . . . ?
C011 N00N C019 C1 132.4(19) . . . . ?
C011 N00N C0 C1 177.3(11) . . . . ?
C012 N00L C00Z C013 161.9(9) . . . . ?
C016 N00N C019 C1 -111(2) . . . . ?
C016 N00N C0 C1 -62.3(16) . . . . ?
C019 N00N C016 C018 143.8(16) . . . . ?
C01B N00O C010 C015 -178.0(10) . . . . ?
C01B N00O C01C C01D 68.3(15) . . . . ?
C01B N00O C01C C01E 96(2) . . . . ?
C01C N00O C010 C015 59.3(12) . . . . ?
C0 N00N C016 C01A 99.7(16) . . . . ?

_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 0.250 0.250 0.250 218.4 39.5 '2.6 COH'
2 0.250 0.250 0.750 218.4 39.5 '2.6 COH'
3 0.250 0.636 0.500 23.7 5.1 '0.2 NC2H6'
4 0.250 0.864 0.000 23.7 5.0 '0.2 NC2H6'
5 0.750 0.750 0.750 218.4 39.5 '2.6 COH'
6 0.750 0.750 0.250 218.4 39.5 '2.6 COH'
7 0.750 0.136 0.000 23.7 5.1 '0.2 NC2H6'
8 0.750 0.364 0.500 23.7 5.0 '0.2 NC2H6'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.162
_oxdiff_exptl_absorpt_empirical_full_min 0.332
####################################################################### 
# 
# 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-195-Tb
_database_code_depnum_ccdc_archive 'CCDC 2335749'
loop_
_audit_author_name
_audit_author_address
'Qian-ru Sun'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-06-15 deposited with the CCDC.	2024-06-26 downloaded from the CCDC.
;
_audit_creation_date             2024-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H96 Al4 N8 O32 Tb4, 2(C3 H7 N O)'
_chemical_formula_sum            'C54 H110 Al4 N10 O34 Tb4'
_chemical_formula_weight         2187.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al Tb C H O N'
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'
Tb Tb -4.4163 11.6542 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.9239(5)
_cell_length_b                   10.1329(2)
_cell_length_c                   28.9993(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.256(2)
_cell_angle_gamma                90
_cell_volume                     8098.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13298
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      53.5190
_cell_measurement_theta_min      2.7780
_shelx_estimated_absorpt_T_max   0.450
_shelx_estimated_absorpt_T_min   0.252
_exptl_absorpt_coefficient_mu    18.998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
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    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25133
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        52.930
_diffrn_reflns_theta_max         52.930
_diffrn_reflns_theta_min         2.788
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -136.00-110.00   0.50    1.10    --  -65.64  11.00 -56.00   52
  2  ω    -91.00 -31.00   0.50    1.10    --  -65.64 125.00 -60.00  120
  3  ω    -89.00   3.00   0.50    1.10    --  -65.64  57.00  90.00  184
  4  ω     12.00  76.00   0.50    0.41    --   -1.17  11.00 -56.00  128
  5  ω    -13.00 146.00   0.50    1.10    --   63.30  11.00 -56.00  318
  6  ω     10.00  88.00   0.50    1.10    --   63.30 -77.00  30.00  156
  7  ω     70.00  96.00   0.50    1.10    --   63.30-125.00-150.00   52
  8  ω     -6.00  35.00   0.50    0.41    --   -1.17 -99.00-180.00   82
  9  ω   -137.00-105.00   0.50    1.10    --  -65.64-125.00-150.00   64
 10  ω   -135.00-110.00   0.50    1.10    --  -65.64-125.00 -60.00   50
 11  ω   -138.00-108.00   0.50    1.10    --  -65.64-125.00 -30.00   60
 12  ω    -78.00 -14.00   0.50    0.41    --   -1.17 -11.00 130.00  128
 13  ω   -105.00   8.00   0.50    1.10    --  -65.64 -11.00 130.00  226
;
_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      -0.0101040000
_diffrn_orient_matrix_UB_12      0.0156795000
_diffrn_orient_matrix_UB_13      0.0432879000
_diffrn_orient_matrix_UB_21      0.0474343000
_diffrn_orient_matrix_UB_22      0.0114156000
_diffrn_orient_matrix_UB_23      0.0165404000
_diffrn_orient_matrix_UB_31      -0.0029262000
_diffrn_orient_matrix_UB_32      0.1306929000
_diffrn_orient_matrix_UB_33      -0.0066165000
_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                5721
_reflns_number_total             6910
_reflns_odcompleteness_completeness 86.46
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.666
_refine_diff_density_min         -1.979
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6910
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.043
_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)+(0.1010P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1424
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01E-O2
 1.35 with sigma of 0.02
 O2-C01E
 1.3 with sigma of 0.02
 O00G-O2
 2.95 with sigma of 0.01
3. Restrained planarity
 O01G, C01E, N019, C01F, C3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O01G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(O01G) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O007) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H01Z(0.8) H(0.2) O01G(0.8) O2(0.2)
6.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00Q(H00C,H00D), C00R(H00E,H00F), C00T(H00J,H00K), C00U(H00L,
 H00M), C00W(H00N,H00O), C00X(H00P,H00Q), C00Z(H00R,H00S), C012(H01A,H01B),
 C013(H01C,H01D), C014(H01E,H01F), C015(H01G,H01H), C016(H01I,H01J), C017(H01K,
 H01L), C018(H01M,H01N), C01A(H01O,H01P)
6.b Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C00Y(H00Y), C010(H010), C011(H011), C01E(H01Z), C01E(H)
6.c Idealised Me refined as rotating group:
 C00S(H00G,H00H,H00I), C01B(H01Q,H01R,H01S), C01C(H01T,H01U,H01V), C01D(H01W,
 H01X,H01Y), C01F(H01,HA,HB), C3(H3A,H3B,H3C)
;
_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
Tb01 Tb 0.61378(2) 0.38026(3) 0.56419(2) 0.01927(13) Uani 1 1 d . . . . .
Tb02 Tb 0.66275(2) 0.23482(4) 0.37125(2) 0.02541(14) Uani 1 1 d . . . . .
Al03 Al 0.71928(7) 0.2897(2) 0.62975(7) 0.0241(5) Uani 1 1 d . . . . .
Al04 Al 0.58959(7) 0.3239(2) 0.44697(7) 0.0242(5) Uani 1 1 d . . . . .
O005 O 0.57457(18) 0.2506(5) 0.50257(17) 0.0241(12) Uani 1 1 d . . . . .
O006 O 0.74336(17) 0.1838(5) 0.40216(17) 0.0279(12) Uani 1 1 d . . . . .
O007 O 0.77773(18) 0.3783(5) 0.64637(18) 0.0292(12) Uani 1 1 d . U . A 1
O008 O 0.89162(18) 0.3932(5) 0.60730(16) 0.0265(12) Uani 1 1 d . . . . .
O009 O 0.45918(17) 0.5078(5) 0.44028(18) 0.0310(12) Uani 1 1 d . . . . .
O00A O 0.62085(19) 0.4472(5) 0.48865(17) 0.0300(12) Uani 1 1 d . . . . .
O00B O 0.65938(17) 0.2108(5) 0.60943(19) 0.0265(12) Uani 1 1 d . . . . .
O00C O 0.69565(17) 0.4011(5) 0.58114(18) 0.0270(12) Uani 1 1 d . . . . .
O00D O 0.64342(19) 0.2200(6) 0.44430(17) 0.0339(13) Uani 1 1 d . . . . .
O00E O 0.81301(19) 0.1232(5) 0.69304(18) 0.0336(13) Uani 1 1 d . . . . .
O00F O 0.61595(18) 0.4537(5) 0.64222(18) 0.0307(12) Uani 1 1 d . . . . .
O00G O 0.54638(17) 0.1944(6) 0.40964(16) 0.0322(13) Uani 1 1 d D . . . .
O00H O 0.73243(18) 0.1714(6) 0.68417(17) 0.0328(13) Uani 1 1 d . . . . .
O00I O 0.58488(19) 0.1362(6) 0.34937(19) 0.0382(14) Uani 1 1 d . . . . .
O00J O 0.6916(2) 0.3942(6) 0.67571(19) 0.0368(14) Uani 1 1 d . . . . .
O00K O 0.5336(2) 0.4399(6) 0.4384(2) 0.0420(15) Uani 1 1 d . . . . .
N00L N 0.5570(2) 0.1984(6) 0.59252(19) 0.0228(13) Uani 1 1 d . . . . .
N00M N 0.6726(2) -0.0129(6) 0.4043(2) 0.0347(16) Uani 1 1 d . . . . .
N00N N 0.6435(3) 0.6333(6) 0.5593(2) 0.0361(17) Uani 1 1 d . . . . .
N00O N 0.8708(2) 0.3942(7) 0.6988(2) 0.0316(16) Uani 1 1 d . . . . .
C00P C 0.5875(3) 0.0834(8) 0.6078(3) 0.0341(19) Uani 1 1 d . . . . .
H00A H 0.594024 0.033666 0.580040 0.041 Uiso 1 1 calc R U . . .
H00B H 0.570066 0.024226 0.626554 0.041 Uiso 1 1 calc R U . . .
C00Q C 0.5204(3) 0.1660(9) 0.5510(3) 0.0308(18) Uani 1 1 d . . . . .
H00C H 0.496652 0.239109 0.545113 0.037 Uiso 1 1 calc R U . . .
H00D H 0.502533 0.085477 0.557538 0.037 Uiso 1 1 calc R U . . .
C00R C 0.6351(3) 0.1251(8) 0.6366(3) 0.0301(18) Uani 1 1 d . . . . .
H00E H 0.628998 0.170839 0.665223 0.036 Uiso 1 1 calc R U . . .
H00F H 0.655400 0.046487 0.645936 0.036 Uiso 1 1 calc R U . . .
C00S C 0.5312(3) 0.2408(8) 0.6299(3) 0.0326(19) Uani 1 1 d . . . . .
H00G H 0.554467 0.254313 0.658588 0.049 Uiso 1 1 calc R U . . .
H00H H 0.507710 0.172883 0.635184 0.049 Uiso 1 1 calc R U . . .
H00I H 0.514118 0.323648 0.620907 0.049 Uiso 1 1 calc R U . . .
C00T C 0.5429(3) 0.1438(8) 0.5079(3) 0.0324(19) Uani 1 1 d . . . . .
H00J H 0.561290 0.059854 0.510747 0.039 Uiso 1 1 calc R U . . .
H00K H 0.517227 0.137816 0.480121 0.039 Uiso 1 1 calc R U . . .
C00U C 0.6309(3) 0.5772(8) 0.4750(3) 0.040(2) Uani 1 1 d . . . . .
H00L H 0.610437 0.598479 0.444771 0.048 Uiso 1 1 calc R U . . .
H00M H 0.665359 0.583840 0.470851 0.048 Uiso 1 1 calc R U . . .
C00V C 0.7721(3) 0.1212(8) 0.7051(3) 0.034(2) Uani 1 1 d . . . . .
H00V H 0.770161 0.076662 0.733572 0.041 Uiso 1 1 calc R U . . .
C00W C 0.6973(3) 0.6303(8) 0.5677(4) 0.044(2) Uani 1 1 d . . . . .
H00N H 0.708935 0.655656 0.600550 0.053 Uiso 1 1 calc R U . . .
H00O H 0.709295 0.697496 0.547501 0.053 Uiso 1 1 calc R U . . .
C00X C 0.7890(3) 0.4853(9) 0.6775(3) 0.042(2) Uani 1 1 d . . . . .
H00P H 0.759507 0.512582 0.689952 0.050 Uiso 1 1 calc R U . A 1
H00Q H 0.800153 0.561248 0.660572 0.050 Uiso 1 1 calc R U . A 1
C00Y C 0.4936(3) 0.4304(10) 0.4455(3) 0.046(2) Uani 1 1 d . . . . .
H00Y H 0.486311 0.346957 0.457688 0.056 Uiso 1 1 calc R U . . .
C00Z C 0.7189(3) 0.5008(10) 0.5587(4) 0.053(3) Uani 1 1 d . . . . .
H00R H 0.714536 0.483638 0.524662 0.064 Uiso 1 1 calc R U . . .
H00S H 0.754128 0.501171 0.570930 0.064 Uiso 1 1 calc R U . . .
C010 C 0.6498(3) 0.4457(9) 0.6753(3) 0.038(2) Uani 1 1 d . . . . .
H010 H 0.644029 0.482523 0.704032 0.045 Uiso 1 1 calc R U . . .
C011 C 0.5497(3) 0.1378(9) 0.3722(3) 0.038(2) Uani 1 1 d . . . . .
H011 H 0.521926 0.088654 0.358837 0.045 Uiso 1 1 calc R U . . .
C012 C 0.6628(4) -0.0049(9) 0.4544(3) 0.051(3) Uani 1 1 d . . . . .
H01A H 0.629367 -0.036292 0.455146 0.062 Uiso 1 1 calc R U . . .
H01B H 0.685310 -0.065569 0.473934 0.062 Uiso 1 1 calc R U . . .
C013 C 0.8971(3) 0.5022(9) 0.6806(3) 0.045(2) Uani 1 1 d . . . . .
H01C H 0.920708 0.539725 0.706430 0.054 Uiso 1 1 calc R U . . .
H01D H 0.873816 0.572803 0.668769 0.054 Uiso 1 1 calc R U . . .
C014 C 0.6207(3) 0.6750(8) 0.5123(3) 0.038(2) Uani 1 1 d . . . . .
H01E H 0.633102 0.763134 0.505470 0.045 Uiso 1 1 calc R U . . .
H01F H 0.585167 0.682377 0.511396 0.045 Uiso 1 1 calc R U . . .
C015 C 0.8280(3) 0.4473(10) 0.7173(3) 0.042(2) Uani 1 1 d . . . . .
H01G H 0.837704 0.525465 0.737116 0.050 Uiso 1 1 calc R U . . .
H01H H 0.815360 0.379627 0.736898 0.050 Uiso 1 1 calc R U . . .
C016 C 0.7581(3) 0.0548(9) 0.4193(4) 0.050(3) Uani 1 1 d . . . . .
H01I H 0.761896 0.054944 0.453836 0.059 Uiso 1 1 calc R U . . .
H01J H 0.790093 0.033848 0.410540 0.059 Uiso 1 1 calc R U . . .
C017 C 0.9232(3) 0.4598(9) 0.6426(3) 0.039(2) Uani 1 1 d . . . . .
H01K H 0.937120 0.537915 0.629070 0.047 Uiso 1 1 calc R U . . .
H01L H 0.950318 0.400533 0.655456 0.047 Uiso 1 1 calc R U . . .
C018 C 0.7226(3) -0.0504(9) 0.4005(4) 0.051(2) Uani 1 1 d . . . . .
H01M H 0.724919 -0.066836 0.367267 0.061 Uiso 1 1 calc R U . . .
H01N H 0.730905 -0.133400 0.417947 0.061 Uiso 1 1 calc R U . . .
N019 N 0.4540(4) 0.3657(11) 0.2677(4) 0.086(3) Uani 1 1 d . . . . .
C01A C 0.6683(4) 0.1312(11) 0.4758(3) 0.056(3) Uani 1 1 d . . . . .
H01O H 0.654953 0.132613 0.505380 0.067 Uiso 1 1 calc R U . . .
H01P H 0.703063 0.155509 0.482646 0.067 Uiso 1 1 calc R U . . .
C01B C 0.6404(4) -0.1176(10) 0.3798(4) 0.064(3) Uani 1 1 d . . . . .
H01Q H 0.606358 -0.091327 0.378339 0.096 Uiso 1 1 calc R U . . .
H01R H 0.646063 -0.200848 0.397018 0.096 Uiso 1 1 calc R U . . .
H01S H 0.647498 -0.129191 0.348081 0.096 Uiso 1 1 calc R U . . .
C01C C 0.6272(4) 0.7274(9) 0.5940(4) 0.056(3) Uani 1 1 d . . . . .
H01T H 0.591912 0.721293 0.592153 0.085 Uiso 1 1 calc R U . . .
H01U H 0.636054 0.817736 0.586747 0.085 Uiso 1 1 calc R U . . .
H01V H 0.642996 0.704202 0.625613 0.085 Uiso 1 1 calc R U . . .
C01D C 0.9022(4) 0.3243(12) 0.7368(3) 0.061(3) Uani 1 1 d . . . . .
H01W H 0.884739 0.247937 0.746603 0.091 Uiso 1 1 calc R U . . .
H01X H 0.910911 0.384145 0.763368 0.091 Uiso 1 1 calc R U . . .
H01Y H 0.931660 0.294341 0.725693 0.091 Uiso 1 1 calc R U . . .
C01E C 0.4458(4) 0.2867(14) 0.3008(5) 0.083(4) Uani 1 1 d D . . . .
H01Z H 0.440947 0.320113 0.330338 0.100 Uiso 0.8 1 calc R U P B 1
H H 0.414195 0.293749 0.308756 0.100 Uiso 0.2 1 calc R U P C 2
C01F C 0.4608(5) 0.5027(14) 0.2769(7) 0.126(7) Uani 1 1 d . . . . .
H01 H 0.434942 0.552699 0.257651 0.189 Uiso 1 1 calc R U . . .
HA H 0.492333 0.530162 0.269440 0.189 Uiso 1 1 calc R U . . .
HB H 0.459858 0.519827 0.310015 0.189 Uiso 1 1 calc R U . . .
O01G O 0.4444(6) 0.1548(17) 0.2921(6) 0.151(6) Uani 0.8 1 d . U P D 1
C3 C 0.4619(7) 0.329(2) 0.2204(5) 0.139(7) Uani 1 1 d . U . . .
H3A H 0.482854 0.250528 0.222261 0.208 Uiso 1 1 calc R U . . .
H3B H 0.477454 0.401850 0.206480 0.208 Uiso 1 1 calc R U . . .
H3C H 0.430640 0.308556 0.201062 0.208 Uiso 1 1 calc R U . . .
O2 O 0.4734(10) 0.200(3) 0.3250(8) 0.087(12) Uani 0.2 1 d D U P D 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
Tb01 O005 2.343(5) . ?
Tb01 O009 2.317(5) 5_666 ?
Tb01 O00A 2.332(5) . ?
Tb01 O00B 2.399(5) . ?
Tb01 O00C 2.269(5) . ?
Tb01 O00F 2.374(5) . ?
Tb01 N00L 2.646(6) . ?
Tb01 N00N 2.706(7) . ?
Tb02 Al03 3.346(2) 2_656 ?
Tb02 O006 2.343(5) . ?
Tb02 O007 2.326(5) 2_656 ?
Tb02 O008 2.360(5) 2_656 ?
Tb02 O00D 2.274(5) . ?
Tb02 O00E 2.370(5) 2_656 ?
Tb02 O00I 2.384(5) . ?
Tb02 N00M 2.685(7) . ?
Tb02 N00O 2.646(6) 2_656 ?
Al03 O006 1.846(6) 2_656 ?
Al03 O007 1.857(5) . ?
Al03 O00B 1.862(5) . ?
Al03 O00C 1.843(5) . ?
Al03 O00H 1.969(6) . ?
Al03 O00J 1.956(6) . ?
Al04 O005 1.883(5) . ?
Al04 O008 1.873(5) 2_656 ?
Al04 O00A 1.856(6) . ?
Al04 O00D 1.847(5) . ?
Al04 O00G 1.982(6) . ?
Al04 O00K 1.939(6) . ?
O005 C00T 1.422(9) . ?
O006 C016 1.436(10) . ?
O007 C00X 1.414(9) . ?
O008 C017 1.412(9) . ?
O009 C00Y 1.230(10) . ?
O00A C00U 1.416(9) . ?
O00B C00R 1.417(9) . ?
O00C C00Z 1.415(10) . ?
O00D C01A 1.386(10) . ?
O00E C00V 1.247(9) . ?
O00F C010 1.237(9) . ?
O00G C011 1.244(9) . ?
O00H C00V 1.280(9) . ?
O00I C011 1.271(9) . ?
O00J C010 1.276(9) . ?
O00K C00Y 1.174(9) . ?
N00L C00P 1.469(10) . ?
N00L C00Q 1.487(9) . ?
N00L C00S 1.459(9) . ?
N00M C012 1.522(11) . ?
N00M C018 1.468(11) . ?
N00M C01B 1.494(12) . ?
N00N C00W 1.482(11) . ?
N00N C014 1.471(10) . ?
N00N C01C 1.509(11) . ?
N00O C013 1.464(11) . ?
N00O C015 1.488(10) . ?
N00O C01D 1.473(11) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00P C00R 1.510(10) . ?
C00Q H00C 0.9900 . ?
C00Q H00D 0.9900 . ?
C00Q C00T 1.503(11) . ?
C00R H00E 0.9900 . ?
C00R H00F 0.9900 . ?
C00S H00G 0.9800 . ?
C00S H00H 0.9800 . ?
C00S H00I 0.9800 . ?
C00T H00J 0.9900 . ?
C00T H00K 0.9900 . ?
C00U H00L 0.9900 . ?
C00U H00M 0.9900 . ?
C00U C014 1.529(12) . ?
C00V H00V 0.9500 . ?
C00W H00N 0.9900 . ?
C00W H00O 0.9900 . ?
C00W C00Z 1.485(13) . ?
C00X H00P 0.9900 . ?
C00X H00Q 0.9900 . ?
C00X C015 1.504(11) . ?
C00Y H00Y 0.9500 . ?
C00Z H00R 0.9900 . ?
C00Z H00S 0.9900 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C012 C01A 1.509(14) . ?
C013 H01C 0.9900 . ?
C013 H01D 0.9900 . ?
C013 C017 1.481(12) . ?
C014 H01E 0.9900 . ?
C014 H01F 0.9900 . ?
C015 H01G 0.9900 . ?
C015 H01H 0.9900 . ?
C016 H01I 0.9900 . ?
C016 H01J 0.9900 . ?
C016 C018 1.498(13) . ?
C017 H01K 0.9900 . ?
C017 H01L 0.9900 . ?
C018 H01M 0.9900 . ?
C018 H01N 0.9900 . ?
N019 C01E 1.299(15) . ?
N019 C01F 1.421(16) . ?
N019 C3 1.472(17) . ?
C01A H01O 0.9900 . ?
C01A H01P 0.9900 . ?
C01B H01Q 0.9800 . ?
C01B H01R 0.9800 . ?
C01B H01S 0.9800 . ?
C01C H01T 0.9800 . ?
C01C H01U 0.9800 . ?
C01C H01V 0.9800 . ?
C01D H01W 0.9800 . ?
C01D H01X 0.9800 . ?
C01D H01Y 0.9800 . ?
C01E H01Z 0.9500 . ?
C01E H 0.9500 . ?
C01E O01G 1.360(19) . ?
C01E O2 1.300(13) . ?
C01F H01 0.9800 . ?
C01F HA 0.9800 . ?
C01F HB 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 Tb01 O00B 99.07(17) . . ?
O005 Tb01 O00F 147.15(18) . . ?
O005 Tb01 N00L 67.45(17) . . ?
O005 Tb01 N00N 126.95(18) . . ?
O009 Tb01 O005 86.15(18) 5_666 . ?
O009 Tb01 O00A 90.66(19) 5_666 . ?
O009 Tb01 O00B 139.96(18) 5_666 . ?
O009 Tb01 O00F 77.72(18) 5_666 . ?
O009 Tb01 N00L 78.05(18) 5_666 . ?
O009 Tb01 N00N 78.9(2) 5_666 . ?
O00A Tb01 O005 63.03(18) . . ?
O00A Tb01 O00B 127.19(18) . . ?
O00A Tb01 O00F 144.2(2) . . ?
O00A Tb01 N00L 129.78(18) . . ?
O00A Tb01 N00N 66.5(2) . . ?
O00B Tb01 N00L 67.88(17) . . ?
O00B Tb01 N00N 124.50(19) . . ?
O00C Tb01 O005 123.26(18) . . ?
O00C Tb01 O009 144.34(18) . 5_666 ?
O00C Tb01 O00A 86.67(18) . . ?
O00C Tb01 O00B 61.35(16) . . ?
O00C Tb01 O00F 83.91(18) . . ?
O00C Tb01 N00L 129.08(18) . . ?
O00C Tb01 N00N 67.4(2) . . ?
O00F Tb01 O00B 76.88(18) . . ?
O00F Tb01 N00L 81.20(18) . . ?
O00F Tb01 N00N 78.0(2) . . ?
N00L Tb01 N00N 151.7(2) . . ?
O006 Tb02 Al03 32.13(13) . 2_656 ?
O006 Tb02 O008 131.94(17) . 2_656 ?
O006 Tb02 O00E 79.47(18) . 2_656 ?
O006 Tb02 O00I 142.0(2) . . ?
O006 Tb02 N00M 67.70(19) . . ?
O006 Tb02 N00O 128.90(19) . 2_656 ?
O007 Tb02 Al03 32.31(12) 2_656 2_656 ?
O007 Tb02 O006 62.96(17) 2_656 . ?
O007 Tb02 O008 98.36(19) 2_656 2_656 ?
O007 Tb02 O00E 79.69(19) 2_656 2_656 ?
O007 Tb02 O00I 148.94(19) 2_656 . ?
O007 Tb02 N00M 128.84(18) 2_656 . ?
O007 Tb02 N00O 68.10(19) 2_656 2_656 ?
O008 Tb02 Al03 124.42(13) 2_656 2_656 ?
O008 Tb02 O00E 143.98(17) 2_656 2_656 ?
O008 Tb02 O00I 75.95(19) 2_656 . ?
O008 Tb02 N00M 125.08(18) 2_656 . ?
O008 Tb02 N00O 67.94(18) 2_656 2_656 ?
O00D Tb02 Al03 113.62(14) . 2_656 ?
O00D Tb02 O006 89.22(17) . . ?
O00D Tb02 O007 122.1(2) . 2_656 ?
O00D Tb02 O008 62.63(17) . 2_656 ?
O00D Tb02 O00E 147.34(19) . 2_656 ?
O00D Tb02 O00I 82.95(19) . . ?
O00D Tb02 N00M 68.4(2) . . ?
O00D Tb02 N00O 130.41(18) . 2_656 ?
O00E Tb02 Al03 70.50(13) 2_656 2_656 ?
O00E Tb02 O00I 87.38(18) 2_656 . ?
O00E Tb02 N00M 79.0(2) 2_656 . ?
O00E Tb02 N00O 78.32(19) 2_656 2_656 ?
O00I Tb02 Al03 157.58(14) . 2_656 ?
O00I Tb02 N00M 74.9(2) . . ?
O00I Tb02 N00O 81.7(2) . 2_656 ?
N00M Tb02 Al03 96.56(15) . 2_656 ?
N00O Tb02 Al03 96.85(14) 2_656 2_656 ?
N00O Tb02 N00M 148.0(2) 2_656 . ?
O006 Al03 Tb02 42.46(15) 2_656 2_656 ?
O006 Al03 O007 82.4(2) 2_656 . ?
O006 Al03 O00B 98.2(2) 2_656 . ?
O006 Al03 O00H 90.0(2) 2_656 . ?
O006 Al03 O00J 166.8(2) 2_656 . ?
O007 Al03 Tb02 42.03(16) . 2_656 ?
O007 Al03 O00B 175.5(3) . . ?
O007 Al03 O00H 92.5(2) . . ?
O007 Al03 O00J 89.4(2) . . ?
O00B Al03 Tb02 139.59(18) . 2_656 ?
O00B Al03 O00H 92.0(2) . . ?
O00B Al03 O00J 90.8(2) . . ?
O00C Al03 Tb02 109.10(17) . 2_656 ?
O00C Al03 O006 97.7(2) . 2_656 ?
O00C Al03 O007 95.4(2) . . ?
O00C Al03 O00B 80.1(2) . . ?
O00C Al03 O00H 169.6(2) . . ?
O00C Al03 O00J 93.3(3) . . ?
O00H Al03 Tb02 81.30(16) . 2_656 ?
O00J Al03 Tb02 126.42(18) . 2_656 ?
O00J Al03 O00H 80.0(2) . . ?
O005 Al04 O00G 90.4(2) . . ?
O005 Al04 O00K 93.6(2) . . ?
O008 Al04 O005 176.5(2) 2_656 . ?
O008 Al04 O00G 91.0(2) 2_656 . ?
O008 Al04 O00K 89.7(2) 2_656 . ?
O00A Al04 O005 81.6(2) . . ?
O00A Al04 O008 97.4(2) . 2_656 ?
O00A Al04 O00G 169.3(2) . . ?
O00A Al04 O00K 87.8(3) . . ?
O00D Al04 O005 96.1(2) . . ?
O00D Al04 O008 80.7(2) . 2_656 ?
O00D Al04 O00A 96.3(3) . . ?
O00D Al04 O00G 91.6(3) . . ?
O00D Al04 O00K 169.9(3) . . ?
O00K Al04 O00G 85.6(3) . . ?
Al04 O005 Tb01 106.9(2) . . ?
C00T O005 Tb01 124.5(4) . . ?
C00T O005 Al04 128.4(4) . . ?
Al03 O006 Tb02 105.4(2) 2_656 . ?
C016 O006 Tb02 122.5(5) . . ?
C016 O006 Al03 123.3(5) . 2_656 ?
Al03 O007 Tb02 105.7(2) . 2_656 ?
C00X O007 Tb02 121.7(5) . 2_656 ?
C00X O007 Al03 129.2(5) . . ?
Al04 O008 Tb02 104.2(2) 2_656 2_656 ?
C017 O008 Tb02 119.2(5) . 2_656 ?
C017 O008 Al04 124.1(5) . 2_656 ?
C00Y O009 Tb01 168.7(6) . 5_666 ?
Al04 O00A Tb01 108.3(2) . . ?
C00U O00A Tb01 125.7(5) . . ?
C00U O00A Al04 122.5(5) . . ?
Al03 O00B Tb01 103.7(2) . . ?
C00R O00B Tb01 118.9(4) . . ?
C00R O00B Al03 125.0(5) . . ?
Al03 O00C Tb01 109.5(2) . . ?
C00Z O00C Tb01 119.2(5) . . ?
C00Z O00C Al03 130.9(5) . . ?
Al04 O00D Tb02 108.5(2) . . ?
C01A O00D Tb02 119.2(5) . . ?
C01A O00D Al04 131.9(5) . . ?
C00V O00E Tb02 128.2(5) . 2_656 ?
C010 O00F Tb01 128.2(5) . . ?
C011 O00G Al04 131.1(5) . . ?
C00V O00H Al03 131.1(5) . . ?
C011 O00I Tb02 127.2(5) . . ?
C010 O00J Al03 132.5(5) . . ?
C00Y O00K Al04 134.3(7) . . ?
C00P N00L Tb01 107.3(4) . . ?
C00P N00L C00Q 111.1(6) . . ?
C00Q N00L Tb01 105.7(4) . . ?
C00S N00L Tb01 114.7(5) . . ?
C00S N00L C00P 110.0(6) . . ?
C00S N00L C00Q 108.0(6) . . ?
C012 N00M Tb02 105.5(5) . . ?
C018 N00M Tb02 105.0(5) . . ?
C018 N00M C012 113.8(8) . . ?
C018 N00M C01B 106.7(7) . . ?
C01B N00M Tb02 118.4(6) . . ?
C01B N00M C012 107.7(7) . . ?
C00W N00N Tb01 106.5(5) . . ?
C00W N00N C01C 108.1(7) . . ?
C014 N00N Tb01 103.3(5) . . ?
C014 N00N C00W 115.8(7) . . ?
C014 N00N C01C 107.6(7) . . ?
C01C N00N Tb01 115.8(5) . . ?
C013 N00O Tb02 108.4(5) . 2_656 ?
C013 N00O C015 109.8(7) . . ?
C013 N00O C01D 110.9(7) . . ?
C015 N00O Tb02 107.0(4) . 2_656 ?
C01D N00O Tb02 112.0(6) . 2_656 ?
C01D N00O C015 108.7(7) . . ?
N00L C00P H00A 109.4 . . ?
N00L C00P H00B 109.4 . . ?
N00L C00P C00R 111.1(6) . . ?
H00A C00P H00B 108.0 . . ?
C00R C00P H00A 109.4 . . ?
C00R C00P H00B 109.4 . . ?
N00L C00Q H00C 109.1 . . ?
N00L C00Q H00D 109.1 . . ?
N00L C00Q C00T 112.4(6) . . ?
H00C C00Q H00D 107.9 . . ?
C00T C00Q H00C 109.1 . . ?
C00T C00Q H00D 109.1 . . ?
O00B C00R C00P 108.7(6) . . ?
O00B C00R H00E 109.9 . . ?
O00B C00R H00F 109.9 . . ?
C00P C00R H00E 109.9 . . ?
C00P C00R H00F 109.9 . . ?
H00E C00R H00F 108.3 . . ?
N00L C00S H00G 109.5 . . ?
N00L C00S H00H 109.5 . . ?
N00L C00S H00I 109.5 . . ?
H00G C00S H00H 109.5 . . ?
H00G C00S H00I 109.5 . . ?
H00H C00S H00I 109.5 . . ?
O005 C00T C00Q 109.1(6) . . ?
O005 C00T H00J 109.9 . . ?
O005 C00T H00K 109.9 . . ?
C00Q C00T H00J 109.9 . . ?
C00Q C00T H00K 109.9 . . ?
H00J C00T H00K 108.3 . . ?
O00A C00U H00L 109.7 . . ?
O00A C00U H00M 109.7 . . ?
O00A C00U C014 109.6(7) . . ?
H00L C00U H00M 108.2 . . ?
C014 C00U H00L 109.7 . . ?
C014 C00U H00M 109.7 . . ?
O00E C00V O00H 128.5(7) . . ?
O00E C00V H00V 115.8 . . ?
O00H C00V H00V 115.8 . . ?
N00N C00W H00N 108.6 . . ?
N00N C00W H00O 108.6 . . ?
N00N C00W C00Z 114.7(7) . . ?
H00N C00W H00O 107.6 . . ?
C00Z C00W H00N 108.6 . . ?
C00Z C00W H00O 108.6 . . ?
O007 C00X H00P 109.5 . . ?
O007 C00X H00Q 109.5 . . ?
O007 C00X C015 110.7(7) . . ?
H00P C00X H00Q 108.1 . . ?
C015 C00X H00P 109.5 . . ?
C015 C00X H00Q 109.5 . . ?
O009 C00Y H00Y 113.9 . . ?
O00K C00Y O009 132.3(9) . . ?
O00K C00Y H00Y 113.9 . . ?
O00C C00Z C00W 108.7(8) . . ?
O00C C00Z H00R 109.9 . . ?
O00C C00Z H00S 109.9 . . ?
C00W C00Z H00R 109.9 . . ?
C00W C00Z H00S 109.9 . . ?
H00R C00Z H00S 108.3 . . ?
O00F C010 O00J 128.1(7) . . ?
O00F C010 H010 115.9 . . ?
O00J C010 H010 115.9 . . ?
O00G C011 O00I 129.2(7) . . ?
O00G C011 H011 115.4 . . ?
O00I C011 H011 115.4 . . ?
N00M C012 H01A 108.6 . . ?
N00M C012 H01B 108.6 . . ?
H01A C012 H01B 107.6 . . ?
C01A C012 N00M 114.8(7) . . ?
C01A C012 H01A 108.6 . . ?
C01A C012 H01B 108.6 . . ?
N00O C013 H01C 109.0 . . ?
N00O C013 H01D 109.0 . . ?
N00O C013 C017 112.8(8) . . ?
H01C C013 H01D 107.8 . . ?
C017 C013 H01C 109.0 . . ?
C017 C013 H01D 109.0 . . ?
N00N C014 C00U 111.5(7) . . ?
N00N C014 H01E 109.3 . . ?
N00N C014 H01F 109.3 . . ?
C00U C014 H01E 109.3 . . ?
C00U C014 H01F 109.3 . . ?
H01E C014 H01F 108.0 . . ?
N00O C015 C00X 109.9(7) . . ?
N00O C015 H01G 109.7 . . ?
N00O C015 H01H 109.7 . . ?
C00X C015 H01G 109.7 . . ?
C00X C015 H01H 109.7 . . ?
H01G C015 H01H 108.2 . . ?
O006 C016 H01I 109.1 . . ?
O006 C016 H01J 109.1 . . ?
O006 C016 C018 112.7(7) . . ?
H01I C016 H01J 107.8 . . ?
C018 C016 H01I 109.1 . . ?
C018 C016 H01J 109.1 . . ?
O008 C017 C013 110.7(7) . . ?
O008 C017 H01K 109.5 . . ?
O008 C017 H01L 109.5 . . ?
C013 C017 H01K 109.5 . . ?
C013 C017 H01L 109.5 . . ?
H01K C017 H01L 108.1 . . ?
N00M C018 C016 111.8(8) . . ?
N00M C018 H01M 109.3 . . ?
N00M C018 H01N 109.3 . . ?
C016 C018 H01M 109.3 . . ?
C016 C018 H01N 109.3 . . ?
H01M C018 H01N 107.9 . . ?
C01E N019 C01F 119.8(13) . . ?
C01E N019 C3 127.0(14) . . ?
C01F N019 C3 112.9(14) . . ?
O00D C01A C012 108.4(8) . . ?
O00D C01A H01O 110.0 . . ?
O00D C01A H01P 110.0 . . ?
C012 C01A H01O 110.0 . . ?
C012 C01A H01P 110.0 . . ?
H01O C01A H01P 108.4 . . ?
N00M C01B H01Q 109.5 . . ?
N00M C01B H01R 109.5 . . ?
N00M C01B H01S 109.5 . . ?
H01Q C01B H01R 109.5 . . ?
H01Q C01B H01S 109.5 . . ?
H01R C01B H01S 109.5 . . ?
N00N C01C H01T 109.5 . . ?
N00N C01C H01U 109.5 . . ?
N00N C01C H01V 109.5 . . ?
H01T C01C H01U 109.5 . . ?
H01T C01C H01V 109.5 . . ?
H01U C01C H01V 109.5 . . ?
N00O C01D H01W 109.5 . . ?
N00O C01D H01X 109.5 . . ?
N00O C01D H01Y 109.5 . . ?
H01W C01D H01X 109.5 . . ?
H01W C01D H01Y 109.5 . . ?
H01X C01D H01Y 109.5 . . ?
N019 C01E H01Z 121.0 . . ?
N019 C01E H 114.4 . . ?
N019 C01E O01G 118.0(15) . . ?
N019 C01E O2 131(2) . . ?
O01G C01E H01Z 121.0 . . ?
O2 C01E H 114.4 . . ?
N019 C01F H01 109.5 . . ?
N019 C01F HA 109.5 . . ?
N019 C01F HB 109.5 . . ?
H01 C01F HA 109.5 . . ?
H01 C01F HB 109.5 . . ?
HA C01F HB 109.5 . . ?
N019 C3 H3A 109.5 . . ?
N019 C3 H3B 109.5 . . ?
N019 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb01 O005 C00T C00Q 26.6(8) . . . . ?
Tb01 O00A C00U C014 -18.0(10) . . . . ?
Tb01 O00B C00R C00P 43.7(8) . . . . ?
Tb01 O00C C00Z C00W 56.2(9) . . . . ?
Tb01 O00F C010 O00J -1.2(14) . . . . ?
Tb01 N00L C00P C00R 43.3(7) . . . . ?
Tb01 N00L C00Q C00T 46.9(7) . . . . ?
Tb01 N00N C00W C00Z 21.5(9) . . . . ?
Tb01 N00N C014 C00U -51.2(7) . . . . ?
Tb02 Al03 O007 C00X -159.1(8) 2_656 . . . ?
Tb02 Al03 O00B Tb01 -126.1(2) 2_656 . . . ?
Tb02 Al03 O00B C00R 92.8(6) 2_656 . . . ?
Tb02 Al03 O00C Tb01 159.13(15) 2_656 . . . ?
Tb02 Al03 O00C C00Z -29.0(8) 2_656 . . . ?
Tb02 O006 C016 C018 20.3(10) . . . . ?
Tb02 O007 C00X C015 -37.4(9) 2_656 . . . ?
Tb02 O008 C017 C013 -44.2(9) 2_656 . . . ?
Tb02 O00D C01A C012 -56.9(9) . . . . ?
Tb02 O00E C00V O00H 5.1(13) 2_656 . . . ?
Tb02 O00I C011 O00G 3.5(14) . . . . ?
Tb02 N00M C012 C01A -20.2(9) . . . . ?
Tb02 N00M C018 C016 47.4(9) . . . . ?
Tb02 N00O C013 C017 -35.1(8) 2_656 . . . ?
Tb02 N00O C015 C00X -43.2(8) 2_656 . . . ?
Al03 O006 C016 C018 -122.5(7) 2_656 . . . ?
Al03 O007 C00X C015 118.8(7) . . . . ?
Al03 O00B C00R C00P 179.5(5) . . . . ?
Al03 O00C C00Z C00W -115.0(7) . . . . ?
Al03 O00H C00V O00E -8.7(14) . . . . ?
Al03 O00J C010 O00F -8.1(14) . . . . ?
Al04 O005 C00T C00Q -148.3(5) . . . . ?
Al04 O008 C017 C013 179.9(6) 2_656 . . . ?
Al04 O00A C00U C014 138.5(6) . . . . ?
Al04 O00D C01A C012 114.9(8) . . . . ?
Al04 O00G C011 O00I 8.4(14) . . . . ?
Al04 O00K C00Y O009 178.5(8) . . . . ?
O005 Al04 O00A Tb01 3.3(2) . . . . ?
O005 Al04 O00A C00U -156.7(6) . . . . ?
O005 Al04 O00D Tb02 164.7(2) . . . . ?
O005 Al04 O00D C01A -7.8(9) . . . . ?
O006 Al03 O007 Tb02 -15.6(2) 2_656 . . 2_656 ?
O006 Al03 O007 C00X -174.7(7) 2_656 . . . ?
O006 Al03 O00B Tb01 -114.7(2) 2_656 . . . ?
O006 Al03 O00B C00R 104.3(6) 2_656 . . . ?
O006 Al03 O00C Tb01 116.9(2) 2_656 . . . ?
O006 Al03 O00C C00Z -71.1(8) 2_656 . . . ?
O006 C016 C018 N00M -47.8(11) . . . . ?
O007 Al03 O00C Tb01 -160.1(2) . . . . ?
O007 Al03 O00C C00Z 11.9(8) . . . . ?
O007 C00X C015 N00O 53.9(10) . . . . ?
O008 Al04 O00A Tb01 -173.3(2) 2_656 . . . ?
O008 Al04 O00A C00U 26.6(6) 2_656 . . . ?
O008 Al04 O00D Tb02 -16.6(3) 2_656 . . . ?
O008 Al04 O00D C01A 170.9(8) 2_656 . . . ?
O00A Al04 O005 Tb01 -3.3(2) . . . . ?
O00A Al04 O005 C00T 172.3(6) . . . . ?
O00A Al04 O00D Tb02 -113.1(3) . . . . ?
O00A Al04 O00D C01A 74.4(8) . . . . ?
O00A C00U C014 N00N 49.1(10) . . . . ?
O00B Al03 O00C Tb01 19.9(3) . . . . ?
O00B Al03 O00C C00Z -168.2(8) . . . . ?
O00C Al03 O007 Tb02 -112.7(3) . . . 2_656 ?
O00C Al03 O007 C00X 88.2(7) . . . . ?
O00C Al03 O00B Tb01 -18.2(2) . . . . ?
O00C Al03 O00B C00R -159.3(6) . . . . ?
O00D Al04 O005 Tb01 92.2(3) . . . . ?
O00D Al04 O005 C00T -92.1(6) . . . . ?
O00D Al04 O00A Tb01 -91.9(3) . . . . ?
O00D Al04 O00A C00U 108.0(6) . . . . ?
O00G Al04 O005 Tb01 -176.1(2) . . . . ?
O00G Al04 O005 C00T -0.5(6) . . . . ?
O00G Al04 O00A Tb01 45.4(15) . . . . ?
O00G Al04 O00A C00U -114.7(14) . . . . ?
O00G Al04 O00D Tb02 74.1(3) . . . . ?
O00G Al04 O00D C01A -98.3(8) . . . . ?
O00H Al03 O007 Tb02 74.1(3) . . . 2_656 ?
O00H Al03 O007 C00X -85.1(7) . . . . ?
O00H Al03 O00B Tb01 155.0(2) . . . . ?
O00H Al03 O00B C00R 14.0(6) . . . . ?
O00H Al03 O00C Tb01 -20.7(16) . . . . ?
O00H Al03 O00C C00Z 151.2(14) . . . . ?
O00J Al03 O007 Tb02 154.0(3) . . . 2_656 ?
O00J Al03 O007 C00X -5.1(7) . . . . ?
O00J Al03 O00B Tb01 75.0(2) . . . . ?
O00J Al03 O00B C00R -66.1(6) . . . . ?
O00J Al03 O00C Tb01 -70.4(3) . . . . ?
O00J Al03 O00C C00Z 101.5(8) . . . . ?
O00K Al04 O005 Tb01 -90.5(3) . . . . ?
O00K Al04 O005 C00T 85.1(6) . . . . ?
O00K Al04 O00A Tb01 97.3(3) . . . . ?
O00K Al04 O00A C00U -62.8(6) . . . . ?
O00K Al04 O00D Tb02 0.5(18) . . . . ?
O00K Al04 O00D C01A -172.0(16) . . . . ?
N00L C00P C00R O00B -58.4(8) . . . . ?
N00L C00Q C00T O005 -49.8(9) . . . . ?
N00M C012 C01A O00D 47.9(11) . . . . ?
N00N C00W C00Z O00C -48.3(11) . . . . ?
N00O C013 C017 O008 52.6(10) . . . . ?
C00P N00L C00Q C00T -69.2(8) . . . . ?
C00Q N00L C00P C00R 158.4(6) . . . . ?
C00S N00L C00P C00R -82.1(8) . . . . ?
C00S N00L C00Q C00T 170.0(7) . . . . ?
C00W N00N C014 C00U 64.7(9) . . . . ?
C012 N00M C018 C016 -67.5(10) . . . . ?
C013 N00O C015 C00X 74.2(9) . . . . ?
C014 N00N C00W C00Z -92.6(9) . . . . ?
C015 N00O C013 C017 -151.7(7) . . . . ?
C018 N00M C012 C01A 94.3(10) . . . . ?
C01B N00M C012 C01A -147.5(9) . . . . ?
C01B N00M C018 C016 173.8(8) . . . . ?
C01C N00N C00W C00Z 146.6(8) . . . . ?
C01C N00N C014 C00U -174.2(7) . . . . ?
C01D N00O C013 C017 88.2(9) . . . . ?
C01D N00O C015 C00X -164.3(8) . . . . ?
C01F N019 C01E O01G -173.4(12) . . . . ?
C01F N019 C01E O2 -106(2) . . . . ?
C3 N019 C01E O01G 0.3(19) . . . . ?
C3 N019 C01E O2 67(3) . . . . ?

_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 0.250 0.250 0.750 144.7 34.0 '0.8 NC3H7O'
2 0.250 0.250 0.250 144.7 34.0 '0.8 NC3H7O'
3 0.750 0.750 0.250 144.7 34.0 '0.8 NC3H7O'
4 0.750 0.750 0.750 144.7 34.0 '0.8 NC3H7O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.055
_oxdiff_exptl_absorpt_empirical_full_min 0.320
####################################################################### 
# 
# 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-195-Yb
_database_code_depnum_ccdc_archive 'CCDC 2336986'
loop_
_audit_author_name
_audit_author_address
'Qian-ru Sun'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-06-15 deposited with the CCDC.	2024-06-26 downloaded from the CCDC.
;
_audit_creation_date             2024-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AlOC195-Yb
_chemical_formula_moiety         'C48 H96 Al4 N8 O32 Yb4, [+ solvents]'
_chemical_formula_sum            'C48 H96 Al4 N8 O32 Yb4'
_chemical_formula_weight         2097.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Yb Al C H O N'
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'
Yb Yb -9.7117 10.2507 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.0334(3)
_cell_length_b                   10.33420(10)
_cell_length_c                   29.5968(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.099(2)
_cell_angle_gamma                90
_cell_volume                     7360.71(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38980
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      56.1610
_cell_measurement_theta_min      2.9150
_shelx_estimated_absorpt_T_max   0.478
_shelx_estimated_absorpt_T_min   0.338
_exptl_absorpt_coefficient_mu    17.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            66245
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        52.932
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_min         2.916
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     97.00 142.00   0.50    0.23    --   69.06  77.00  60.00   90
  2  ω     85.00 140.00   0.50    0.23    --   69.06  80.00  25.00  110
  3  ω    100.00 131.00   0.50    0.23    --   69.06  77.00 -60.00   62
  4  ω     38.00  95.00   0.50    0.23    --   69.06  77.00 -90.00  114
  5  ω     38.00 137.00   0.50    0.23    --   69.06  77.00-120.00  198
  6  ω     85.00 142.00   0.50    0.23    --   69.06  77.00   0.00  114
  7  ω     38.00  93.00   0.50    0.23    --   69.06  77.00  30.00  110
  8  ω     38.00  74.00   0.50    0.23    --   69.06  77.00   0.00   72
  9  ω     38.00 142.00   0.50    0.23    --   69.06  77.00 143.54  208
 10  ω     38.00 143.00   0.50    0.23    --   69.06  77.00 120.00  210
 11  ω     38.00  74.00   0.50    0.23    --   69.06  77.00  60.00   72
 12  ω     38.00  85.00   0.50    0.23    --   69.06  77.00  90.00   94
 13  ω    111.00 138.00   0.50    0.23    --   69.06  77.00  30.00   54
 14  ω     38.00  81.00   0.50    0.23    --   69.06  77.00 -30.00   86
 15  ω     88.00 143.00   0.50    0.23    --   69.06  77.00-101.96  110
 16  ω    102.00 143.00   0.50    0.23    --   69.06  77.00-180.00   82
 17  ω     38.00  75.00   0.50    0.23    --   69.06  77.00-180.00   74
 18  ω     38.00  77.00   0.50    0.23    --   69.06  77.00-150.00   78
 19  ω     38.00  63.00   0.50    0.23    --   69.06  77.00-101.96   50
 20  ω     38.00  65.00   0.50    0.23    --   69.06  77.00 -60.00   54
 21  ω     44.00 144.00   0.50    0.23    --   69.06  38.00   0.00  200
 22  ω    109.00 135.00   0.50    0.23    --   69.06  77.00  90.00   52
 23  ω     84.00 132.00   0.50    0.23    --   69.06  76.00 169.73   96
 24  ω     39.00  64.00   0.50    0.23    --   69.06  76.00 169.73   50
 25  ω    -37.00  -2.00   0.50    0.05    --   -0.62 -80.00 -97.00   70
 26  ω      0.00  30.00   0.50    0.05    --   -0.62 -77.00-150.00   60
 27  ω    -75.00  -4.00   0.50    0.05    --   -0.62 -77.00-150.00  142
 28  ω   -133.00-108.00   0.50    0.23    --  -70.31 -80.00 -97.00   50
 29  ω      3.00  32.00   0.50    0.05    --   -0.62 -80.00 -97.00   58
 30  ω      9.00  35.00   0.50    0.05    --   -0.62 -99.00  30.00   52
 31  ω     -5.00  90.00   0.50    0.23    --   69.06 -57.00 -90.00  190
 32  ω     14.00  86.00   0.50    0.23    --   69.06 -80.00 -97.00  144
 33  ω      6.00  87.00   0.50    0.23    --   69.06 -57.00  90.00  162
 34  ω     19.00  72.00   0.50    0.05    --   -0.62  57.00 -60.00  106
 35  ω    -22.00  38.00   0.50    0.05    --   -0.62  80.00  25.00  120
 36  ω    -18.00  16.00   0.50    0.05    --   -0.62  57.00 -60.00   68
 37  ω     44.00  74.00   0.50    0.05    --   -0.62  77.00-180.00   60
 38  ω     15.00  41.00   0.50    0.05    --   -0.62  77.00-180.00   52
 39  ω    -31.00   4.00   0.50    0.05    --   -0.62  77.00-180.00   70
 40  ω   -105.00 -22.00   0.50    0.23    --  -70.31 125.00   0.00  166
 41  ω    -80.00  -5.00   0.50    0.23    --  -70.31  80.00  25.00  150
 42  ω   -106.00 -81.00   0.50    0.23    --  -70.31 125.00  60.00   50
 43  ω    -73.00 -39.00   0.50    0.23    --  -70.31 125.00  60.00   68
 44  ω   -107.00 -22.00   0.50    0.23    --  -70.31 125.00 120.00  170
 45  ω    -95.00 -20.00   0.50    0.23    --  -70.31 125.00 150.00  150
;
_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      -0.0483540000
_diffrn_orient_matrix_UB_12      -0.0467492000
_diffrn_orient_matrix_UB_13      -0.0354293000
_diffrn_orient_matrix_UB_21      0.0095891000
_diffrn_orient_matrix_UB_22      -0.1116720000
_diffrn_orient_matrix_UB_23      0.0255839000
_diffrn_orient_matrix_UB_31      -0.0258329000
_diffrn_orient_matrix_UB_32      0.0462010000
_diffrn_orient_matrix_UB_33      0.0259466000
_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                5947
_reflns_number_total             6381
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     53.78
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6381
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.084
_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)+(0.0534P)²+220.9596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01C-C016
 1.42 with sigma of 0.01
 N00O-C01C
 1.44 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C016) \\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C014) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C015) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C014) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C016) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C017) \\sim Ueq,
Uanis(C01A) \\sim Ueq, Uanis(C018) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(C015) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C014) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C016) \\sim Ueq, Uanis(C015) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C01A) \\sim Ueq, Uanis(C018) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C019) \\sim Ueq, Uanis(C0) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C014) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C01B) \\sim Ueq, Uanis(C016) \\sim Ueq, Uanis(C00Q) \\sim Ueq,
Uanis(C00Z) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C018) \\sim Ueq,
Uanis(C01A) \\sim Ueq, Uanis(O00M) \\sim Ueq, Uanis(C015) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0) \\sim Ueq, Uanis(C019) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C01B) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00Y) \\sim Ueq,
Uanis(C013) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O00E) \\sim Ueq, Uanis(O00L) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C019(0.65) H019(0.65) C0(0.35) H0(0.35)
5.a Riding coordinates:
 C010(H01A,H01B), C01C(H01Z,H)
5.b Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C00T(H00C,H00D), C00U(H00E,H00F), C00W(H00J,H00K), C00X(H00L,
 H00M), C00Y(H00N,H00O), C00Z(H00S,H00T), C011(H01C,H01D), C012(H01E,H01F),
 C014(H01J,H01K), C015(H01L,H01M), C016(H01N,H01O), C017(H01P,H01Q), C01A(H01U,
 H01V)
5.c Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00Q(H00Q), C00R(H00R), C019(H019), C0(H0)
5.d Idealised Me refined as rotating group:
 C00V(H00G,H00H,H00I), C013(H01G,H01H,H01I), C018(H01R,H01S,H01T), C01B(H01W,
 H01X,H01Y)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb01 Yb 0.38339(2) 0.78672(5) 0.63411(2) 0.02917(14) Uani 1 1 d . . . . .
Yb02 Yb 0.36275(2) 0.62773(5) 0.42788(2) 0.03106(15) Uani 1 1 d . . . . .
Al03 Al 0.26720(11) 0.7239(3) 0.63976(10) 0.0327(6) Uani 1 1 d . . . . .
Al04 Al 0.42885(12) 0.6859(3) 0.55387(11) 0.0376(6) Uani 1 1 d . . . . .
O005 O 0.0740(3) 0.7520(6) 0.5063(2) 0.0333(14) Uani 1 1 d . . . . .
O006 O 0.1968(3) 0.7936(6) 0.6187(2) 0.0340(14) Uani 1 1 d . . . . .
O007 O 0.2914(2) 0.8306(7) 0.6036(2) 0.0389(16) Uani 1 1 d . . . . .
O008 O 0.4254(3) 0.6202(6) 0.6120(2) 0.0386(15) Uani 1 1 d . . . . .
O009 O 0.4691(3) 0.8807(7) 0.6571(3) 0.0393(15) Uani 1 1 d . . . . .
O00A O 0.4891(3) 0.8071(8) 0.5954(3) 0.0494(18) Uani 1 1 d . . . . .
O00B O 0.3835(3) 0.9016(7) 0.7010(2) 0.0388(15) Uani 1 1 d . . . . .
O00C O 0.3771(3) 0.7971(8) 0.5566(2) 0.0486(19) Uani 1 1 d . . . . .
O00D O 0.3010(3) 0.8475(8) 0.6972(3) 0.0481(18) Uani 1 1 d . . . . .
O00E O 0.2752(3) 0.6133(7) 0.4136(3) 0.053(2) Uani 1 1 d . U . . .
O00F O 0.3352(3) 0.6462(6) 0.6565(3) 0.0470(18) Uani 1 1 d . . . . .
O00G O 0.5638(3) 0.4864(7) 0.5679(3) 0.0476(17) Uani 1 1 d . . . . .
O00H O 0.2590(3) 0.6218(9) 0.6910(3) 0.058(2) Uani 1 1 d . . . . .
O00I O 0.1704(3) 0.5606(7) 0.6564(3) 0.0450(17) Uani 1 1 d . . . . .
N00J N 0.0868(3) 0.7952(8) 0.6031(3) 0.0361(18) Uani 1 1 d . . . . .
N00K N 0.4496(3) 0.6529(9) 0.7126(3) 0.043(2) Uani 1 1 d . . . . .
O00L O 0.3814(4) 0.5667(7) 0.5084(3) 0.056(2) Uani 1 1 d . U . . .
O00M O 0.4878(4) 0.5667(10) 0.5638(4) 0.071(2) Uani 1 1 d . U . . .
N00N N 0.3327(5) 0.3840(8) 0.4335(4) 0.059(3) Uani 1 1 d . . . . .
N00O N 0.3584(3) 1.0232(9) 0.5966(3) 0.047(2) Uani 1 1 d D . . . .
C00P C 0.4983(4) 0.8712(11) 0.6346(4) 0.043(2) Uani 1 1 d . . . . .
H00P H 0.532010 0.918887 0.648951 0.052 Uiso 1 1 calc R U . . .
C00Q C 0.3467(4) 0.9020(11) 0.7162(4) 0.048(3) Uani 1 1 d . U . . .
H00Q H 0.355369 0.950531 0.746098 0.057 Uiso 1 1 calc R U . . .
C00R C 0.2178(5) 0.5748(12) 0.6925(5) 0.053(3) Uani 1 1 d . . . . .
H00R H 0.222652 0.546153 0.724758 0.063 Uiso 1 1 calc R U . . .
C00S C 0.0326(4) 0.8205(12) 0.5585(4) 0.044(2) Uani 1 1 d . . . . .
H00A H 0.015263 0.897374 0.565406 0.053 Uiso 1 1 calc R U . . .
H00B H 0.007722 0.745646 0.553359 0.053 Uiso 1 1 calc R U . . .
C00T C 0.4870(5) 0.5881(13) 0.6998(5) 0.062(3) Uani 1 1 d . U . . .
H00C H 0.505406 0.518511 0.724901 0.074 Uiso 1 1 calc R U . . .
H00D H 0.516124 0.649838 0.702220 0.074 Uiso 1 1 calc R U . . .
C00U C 0.1205(4) 0.9109(11) 0.6179(5) 0.053(3) Uani 1 1 d . . . . .
H00E H 0.109293 0.965636 0.639145 0.064 Uiso 1 1 calc R U . . .
H00F H 0.114176 0.960874 0.587222 0.064 Uiso 1 1 calc R U . . .
C00V C 0.0756(5) 0.7502(12) 0.6444(4) 0.051(3) Uani 1 1 d . . . . .
H00G H 0.054862 0.668567 0.634501 0.077 Uiso 1 1 calc R U . . .
H00H H 0.053498 0.815224 0.651261 0.077 Uiso 1 1 calc R U . . .
H00I H 0.110754 0.736466 0.674967 0.077 Uiso 1 1 calc R U . . .
C00W C 0.0382(5) 0.8429(11) 0.5112(4) 0.049(3) Uani 1 1 d . . . . .
H00J H 0.001107 0.836852 0.481438 0.058 Uiso 1 1 calc R U . . .
H00K H 0.052780 0.931099 0.511948 0.058 Uiso 1 1 calc R U . . .
C00X C 0.1814(4) 0.8783(11) 0.6473(5) 0.053(3) Uani 1 1 d . . . . .
H00L H 0.203808 0.958464 0.654753 0.064 Uiso 1 1 calc R U . . .
H00M H 0.188694 0.837043 0.679899 0.064 Uiso 1 1 calc R U . . .
C00Y C 0.4144(5) 0.5673(13) 0.7257(5) 0.064(3) Uani 1 1 d . U . . .
H00N H 0.434343 0.484527 0.738580 0.077 Uiso 1 1 calc R U . . .
H00O H 0.409377 0.607747 0.753649 0.077 Uiso 1 1 calc R U . . .
C00Z C 0.4613(6) 0.5309(12) 0.6487(5) 0.063(3) Uani 1 1 d . U . . .
H00S H 0.490802 0.503774 0.639616 0.076 Uiso 1 1 calc R U . . .
H00T H 0.439957 0.453038 0.648559 0.076 Uiso 1 1 calc R U . . .
C010 C 0.3554(7) 1.0051(15) 0.5433(6) 0.091(5) Uani 1 1 d . U . . .
H01A H 0.338989 1.063223 0.517550 0.110 Uiso 1 1 d R U . . .
H01B H 0.391769 1.031693 0.545830 0.110 Uiso 1 1 d R U . . .
C011 C 0.3714(6) 0.3445(11) 0.4850(6) 0.074(4) Uani 1 1 d . . . . .
H01C H 0.408726 0.333647 0.487047 0.089 Uiso 1 1 calc R U . . .
H01D H 0.359570 0.259327 0.491997 0.089 Uiso 1 1 calc R U . . .
C012 C 0.3752(6) 0.4358(12) 0.5241(5) 0.068(4) Uani 1 1 d . . . . .
H01E H 0.407620 0.414155 0.556791 0.081 Uiso 1 1 calc R U . . .
H01F H 0.341305 0.430715 0.528820 0.081 Uiso 1 1 calc R U . . .
C013 C 0.4826(6) 0.7309(15) 0.7590(5) 0.076(4) Uani 1 1 d . U . . .
H01G H 0.512342 0.776194 0.755286 0.114 Uiso 1 1 calc R U . . .
H01H H 0.498760 0.673623 0.788610 0.114 Uiso 1 1 calc R U . . .
H01I H 0.458280 0.794258 0.763638 0.114 Uiso 1 1 calc R U . . .
C014 C 0.3426(8) 0.8783(16) 0.5194(6) 0.089(5) Uani 1 1 d . U . . .
H01J H 0.303167 0.855412 0.508421 0.107 Uiso 1 1 calc R U . . .
H01K H 0.350019 0.875504 0.489637 0.107 Uiso 1 1 calc R U . . .
C015 C 0.3595(7) 0.5392(16) 0.6839(7) 0.089(5) Uani 1 1 d . U . . .
H01L H 0.363368 0.473437 0.661335 0.107 Uiso 1 1 calc R U . . .
H01M H 0.335456 0.502642 0.697753 0.107 Uiso 1 1 calc R U . . .
C016 C 0.2681(6) 0.9537(15) 0.5890(7) 0.093(5) Uani 1 1 d D U . . .
H01N H 0.234917 0.945929 0.555596 0.111 Uiso 1 1 calc R U . . .
H01O H 0.255022 0.982785 0.613659 0.111 Uiso 1 1 calc R U . . .
C017 C 0.2592(6) 0.5197(15) 0.4386(6) 0.076(4) Uani 1 1 d . U . . .
H01P H 0.218723 0.524568 0.427696 0.092 Uiso 1 1 calc R U . . .
H01Q H 0.279356 0.531604 0.475815 0.092 Uiso 1 1 calc R U . . .
C018 C 0.3345(9) 0.2918(14) 0.3966(7) 0.101(6) Uani 1 1 d . U . . .
H01R H 0.309789 0.321600 0.362174 0.151 Uiso 1 1 calc R U . . .
H01S H 0.322228 0.206601 0.402121 0.151 Uiso 1 1 calc R U . . .
H01T H 0.372557 0.285665 0.400996 0.151 Uiso 1 1 calc R U . . .
C019 C 0.5268(7) 0.5540(18) 0.5576(7) 0.047(4) Uani 0.65 1 d . U P A 1
H019 H 0.528678 0.622667 0.537036 0.057 Uiso 0.65 1 calc R U P A 1
C01A C 0.2747(7) 0.3875(15) 0.4228(7) 0.091(5) Uani 1 1 d . U . . .
H01U H 0.267358 0.316649 0.441496 0.109 Uiso 1 1 calc R U . . .
H01V H 0.250917 0.373153 0.386077 0.109 Uiso 1 1 calc R U . . .
C01B C 0.3928(7) 1.1271(14) 0.6221(6) 0.097(5) Uani 1 1 d . U . . .
H01W H 0.393422 1.138050 0.655266 0.146 Uiso 1 1 calc R U . . .
H01X H 0.378587 1.206241 0.602069 0.146 Uiso 1 1 calc R U . . .
H01Y H 0.430534 1.110008 0.626921 0.146 Uiso 1 1 calc R U . . .
C01C C 0.3021(5) 1.0498(16) 0.5854(8) 0.104(5) Uani 1 1 d D U . . .
H01Z H 0.289626 1.105371 0.557387 0.125 Uiso 1 1 d R U . . .
H H 0.303406 1.119941 0.608687 0.125 Uiso 1 1 d R U . . .
C0 C 0.5317(14) 0.616(4) 0.5881(14) 0.057(8) Uani 0.35 1 d . U P A 2
H0 H 0.544696 0.691077 0.608973 0.068 Uiso 0.35 1 calc R U 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
Yb01 O007 2.272(6) . ?
Yb01 O008 2.315(6) . ?
Yb01 O009 2.311(6) . ?
Yb01 O00B 2.308(6) . ?
Yb01 O00C 2.225(6) . ?
Yb01 O00F 2.242(7) . ?
Yb01 N00K 2.594(8) . ?
Yb01 N00O 2.642(8) . ?
Yb02 Al03 3.306(3) 2_556 ?
Yb02 O005 2.309(6) 2_556 ?
Yb02 O006 2.326(6) 2_556 ?
Yb02 O00E 2.211(7) . ?
Yb02 O00G 2.264(7) 5_666 ?
Yb02 O00I 2.338(7) 2_556 ?
Yb02 N00J 2.614(7) 2_556 ?
Yb02 O00L 2.289(7) . ?
Yb02 N00N 2.675(9) . ?
Al03 O006 1.856(6) . ?
Al03 O007 1.851(7) . ?
Al03 O00D 1.986(7) . ?
Al03 O00E 1.862(8) 2_556 ?
Al03 O00F 1.856(7) . ?
Al03 O00H 1.941(8) . ?
Al04 O005 1.876(7) 2_556 ?
Al04 O008 1.890(7) . ?
Al04 O00A 1.977(8) . ?
Al04 O00C 1.840(7) . ?
Al04 O00L 1.843(8) . ?
Al04 O00M 1.928(9) . ?
O005 C00W 1.403(12) . ?
O006 C00X 1.406(11) . ?
O007 C016 1.399(16) . ?
O008 C00Z 1.418(13) . ?
O009 C00P 1.246(12) . ?
O00A C00P 1.258(13) . ?
O00B C00Q 1.262(12) . ?
O00C C014 1.361(16) . ?
O00D C00Q 1.236(12) . ?
O00E C017 1.401(14) . ?
O00F C015 1.351(17) . ?
O00G C019 1.141(16) . ?
O00G C0 1.84(4) . ?
O00H C00R 1.236(13) . ?
O00I C00R 1.247(13) . ?
N00J C00S 1.482(13) . ?
N00J C00U 1.444(13) . ?
N00J C00V 1.462(12) . ?
N00K C00T 1.403(15) . ?
N00K C00Y 1.472(15) . ?
N00K C013 1.487(16) . ?
O00L C012 1.464(13) . ?
O00M C019 1.157(16) . ?
O00M C0 1.19(4) . ?
N00N C011 1.460(18) . ?
N00N C018 1.464(18) . ?
N00N C01A 1.453(19) . ?
N00O C010 1.555(19) . ?
N00O C01B 1.396(17) . ?
N00O C01C 1.428(9) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00A 0.9900 . ?
C00S H00B 0.9900 . ?
C00S C00W 1.493(13) . ?
C00T H00C 0.9900 . ?
C00T H00D 0.9900 . ?
C00T C00Z 1.471(18) . ?
C00U H00E 0.9900 . ?
C00U H00F 0.9900 . ?
C00U C00X 1.509(15) . ?
C00V H00G 0.9800 . ?
C00V H00H 0.9800 . ?
C00V H00I 0.9800 . ?
C00W H00J 0.9900 . ?
C00W H00K 0.9900 . ?
C00X H00L 0.9900 . ?
C00X H00M 0.9900 . ?
C00Y H00N 0.9900 . ?
C00Y H00O 0.9900 . ?
C00Y C015 1.47(2) . ?
C00Z H00S 0.9900 . ?
C00Z H00T 0.9900 . ?
C010 H01A 0.9103 . ?
C010 H01B 0.9900 . ?
C010 C014 1.45(2) . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C011 C012 1.461(19) . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H01J 0.9900 . ?
C014 H01K 0.9900 . ?
C015 H01L 0.9900 . ?
C015 H01M 0.9900 . ?
C016 H01N 0.9900 . ?
C016 H01O 0.9900 . ?
C016 C01C 1.391(9) . ?
C017 H01P 0.9900 . ?
C017 H01Q 0.9900 . ?
C017 C01A 1.56(2) . ?
C018 H01R 0.9800 . ?
C018 H01S 0.9800 . ?
C018 H01T 0.9800 . ?
C019 H019 0.9500 . ?
C01A H01U 0.9900 . ?
C01A H01V 0.9900 . ?
C01B H01W 0.9800 . ?
C01B H01X 0.9800 . ?
C01B H01Y 0.9800 . ?
C01C H01Z 0.9362 . ?
C01C H 0.9901 . ?
C0 H0 0.9500 . ?

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
O007 Yb01 O008 128.7(3) . . ?
O007 Yb01 O009 143.4(3) . . ?
O007 Yb01 O00B 79.1(2) . . ?
O007 Yb01 N00K 130.2(2) . . ?
O007 Yb01 N00O 67.9(3) . . ?
O008 Yb01 N00K 68.3(3) . . ?
O008 Yb01 N00O 129.3(3) . . ?
O009 Yb01 O008 80.8(2) . . ?
O009 Yb01 N00K 76.7(3) . . ?
O009 Yb01 N00O 76.4(3) . . ?
O00B Yb01 O008 144.7(2) . . ?
O00B Yb01 O009 85.5(2) . . ?
O00B Yb01 N00K 77.0(3) . . ?
O00B Yb01 N00O 77.6(3) . . ?
O00C Yb01 O007 91.5(2) . . ?
O00C Yb01 O008 63.9(2) . . ?
O00C Yb01 O009 83.0(3) . . ?
O00C Yb01 O00B 146.1(3) . . ?
O00C Yb01 O00F 123.6(3) . . ?
O00C Yb01 N00K 130.3(3) . . ?
O00C Yb01 N00O 68.7(3) . . ?
O00F Yb01 O007 64.4(2) . . ?
O00F Yb01 O008 91.6(2) . . ?
O00F Yb01 O009 145.5(3) . . ?
O00F Yb01 O00B 81.6(3) . . ?
O00F Yb01 N00K 69.3(3) . . ?
O00F Yb01 N00O 130.6(2) . . ?
N00K Yb01 N00O 144.1(3) . . ?
O005 Yb02 Al03 121.22(17) 2_556 2_556 ?
O005 Yb02 O006 97.9(2) 2_556 2_556 ?
O005 Yb02 O00I 147.3(2) 2_556 2_556 ?
O005 Yb02 N00J 67.9(2) 2_556 2_556 ?
O005 Yb02 N00N 126.9(3) 2_556 . ?
O006 Yb02 Al03 33.02(15) 2_556 2_556 ?
O006 Yb02 O00I 76.2(2) 2_556 2_556 ?
O006 Yb02 N00J 68.6(2) 2_556 2_556 ?
O006 Yb02 N00N 125.6(3) 2_556 . ?
O00E Yb02 Al03 32.34(18) . 2_556 ?
O00E Yb02 O005 121.1(3) . 2_556 ?
O00E Yb02 O006 62.9(2) . 2_556 ?
O00E Yb02 O00G 144.2(3) . 5_666 ?
O00E Yb02 O00I 85.4(3) . 2_556 ?
O00E Yb02 N00J 131.4(2) . 2_556 ?
O00E Yb02 O00L 83.7(3) . . ?
O00E Yb02 N00N 67.6(3) . . ?
O00G Yb02 Al03 148.6(2) 5_666 2_556 ?
O00G Yb02 O005 87.1(3) 5_666 2_556 ?
O00G Yb02 O006 140.3(2) 5_666 2_556 ?
O00G Yb02 O00I 78.7(3) 5_666 2_556 ?
O00G Yb02 N00J 77.3(3) 5_666 2_556 ?
O00G Yb02 O00L 91.6(3) 5_666 . ?
O00G Yb02 N00N 77.9(3) 5_666 . ?
O00I Yb02 Al03 70.01(18) 2_556 2_556 ?
O00I Yb02 N00J 80.2(2) 2_556 2_556 ?
O00I Yb02 N00N 78.9(3) 2_556 . ?
N00J Yb02 Al03 99.69(18) 2_556 2_556 ?
N00J Yb02 N00N 150.1(3) 2_556 . ?
O00L Yb02 Al03 112.5(2) . 2_556 ?
O00L Yb02 O005 63.1(2) . 2_556 ?
O00L Yb02 O006 125.8(3) . 2_556 ?
O00L Yb02 O00I 145.6(3) . 2_556 ?
O00L Yb02 N00J 130.2(3) . 2_556 ?
O00L Yb02 N00N 66.8(3) . . ?
N00N Yb02 Al03 93.0(2) . 2_556 ?
O006 Al03 Yb02 43.1(2) . 2_556 ?
O006 Al03 O00D 92.3(3) . . ?
O006 Al03 O00E 79.2(3) . 2_556 ?
O006 Al03 O00H 90.6(3) . . ?
O007 Al03 Yb02 112.8(2) . 2_556 ?
O007 Al03 O006 98.8(3) . . ?
O007 Al03 O00D 88.0(3) . . ?
O007 Al03 O00E 96.8(4) . 2_556 ?
O007 Al03 O00F 81.0(3) . . ?
O007 Al03 O00H 166.3(3) . . ?
O00D Al03 Yb02 131.3(2) . 2_556 ?
O00E Al03 Yb02 39.4(2) 2_556 2_556 ?
O00E Al03 O00D 170.7(3) 2_556 . ?
O00E Al03 O00H 94.8(4) 2_556 . ?
O00F Al03 Yb02 133.0(3) . 2_556 ?
O00F Al03 O006 175.6(4) . . ?
O00F Al03 O00D 92.1(3) . . ?
O00F Al03 O00E 96.5(3) . 2_556 ?
O00F Al03 O00H 90.5(3) . . ?
O00H Al03 Yb02 80.9(2) . 2_556 ?
O00H Al03 O00D 81.5(4) . . ?
O005 Al04 O008 175.4(3) 2_556 . ?
O005 Al04 O00A 91.5(3) 2_556 . ?
O005 Al04 O00M 92.9(3) 2_556 . ?
O008 Al04 O00A 91.7(3) . . ?
O008 Al04 O00M 90.7(4) . . ?
O00C Al04 O005 96.4(3) . 2_556 ?
O00C Al04 O008 80.3(3) . . ?
O00C Al04 O00A 90.2(4) . . ?
O00C Al04 O00L 99.2(4) . . ?
O00C Al04 O00M 169.9(4) . . ?
O00L Al04 O005 80.6(3) . 2_556 ?
O00L Al04 O008 96.8(3) . . ?
O00L Al04 O00A 168.3(4) . . ?
O00L Al04 O00M 86.3(4) . . ?
O00M Al04 O00A 85.5(4) . . ?
Al04 O005 Yb02 107.0(3) 2_556 2_556 ?
C00W O005 Yb02 124.5(5) . 2_556 ?
C00W O005 Al04 127.6(6) . 2_556 ?
Al03 O006 Yb02 103.9(3) . 2_556 ?
C00X O006 Yb02 120.0(6) . 2_556 ?
C00X O006 Al03 125.4(6) . . ?
Al03 O007 Yb01 105.2(3) . . ?
C016 O007 Yb01 124.2(7) . . ?
C016 O007 Al03 119.5(8) . . ?
Al04 O008 Yb01 103.0(3) . . ?
C00Z O008 Yb01 121.3(6) . . ?
C00Z O008 Al04 129.1(7) . . ?
C00P O009 Yb01 127.1(6) . . ?
C00P O00A Al04 131.9(7) . . ?
C00Q O00B Yb01 127.8(6) . . ?
Al04 O00C Yb01 108.2(3) . . ?
C014 O00C Yb01 124.4(8) . . ?
C014 O00C Al04 127.3(8) . . ?
C00Q O00D Al03 131.0(6) . . ?
Al03 O00E Yb02 108.2(3) 2_556 . ?
C017 O00E Yb02 120.5(7) . . ?
C017 O00E Al03 130.7(8) . 2_556 ?
Al03 O00F Yb01 106.2(3) . . ?
C015 O00F Yb01 121.2(8) . . ?
C015 O00F Al03 131.8(8) . . ?
C019 O00G Yb02 166.6(10) . 5_666 ?
C00R O00H Al03 131.8(8) . . ?
C00R O00I Yb02 128.6(7) . 2_556 ?
C00S N00J Yb02 105.4(5) . 2_556 ?
C00U N00J Yb02 107.3(5) . 2_556 ?
C00U N00J C00S 110.8(9) . . ?
C00U N00J C00V 110.7(9) . . ?
C00V N00J Yb02 115.0(6) . 2_556 ?
C00V N00J C00S 107.5(8) . . ?
C00T N00K Yb01 107.4(6) . . ?
C00T N00K C00Y 114.6(10) . . ?
C00T N00K C013 107.8(10) . . ?
C00Y N00K Yb01 106.9(6) . . ?
C00Y N00K C013 105.7(10) . . ?
C013 N00K Yb01 114.6(7) . . ?
Al04 O00L Yb02 109.0(3) . . ?
C012 O00L Yb02 125.6(7) . . ?
C012 O00L Al04 121.9(8) . . ?
C019 O00M Al04 143.0(12) . . ?
C0 O00M Al04 110(2) . . ?
C011 N00N Yb02 103.5(7) . . ?
C011 N00N C018 110.2(11) . . ?
C018 N00N Yb02 116.9(8) . . ?
C01A N00N Yb02 106.9(8) . . ?
C01A N00N C011 115.0(11) . . ?
C01A N00N C018 104.6(13) . . ?
C010 N00O Yb01 101.5(7) . . ?
C01B N00O Yb01 120.3(8) . . ?
C01B N00O C010 110.8(12) . . ?
C01B N00O C01C 110.8(12) . . ?
C01C N00O Yb01 108.5(8) . . ?
C01C N00O C010 103.3(12) . . ?
O009 C00P O00A 128.8(9) . . ?
O009 C00P H00P 115.6 . . ?
O00A C00P H00P 115.6 . . ?
O00B C00Q H00Q 115.7 . . ?
O00D C00Q O00B 128.6(9) . . ?
O00D C00Q H00Q 115.7 . . ?
O00H C00R O00I 127.4(11) . . ?
O00H C00R H00R 116.3 . . ?
O00I C00R H00R 116.3 . . ?
N00J C00S H00A 109.1 . . ?
N00J C00S H00B 109.1 . . ?
N00J C00S C00W 112.4(8) . . ?
H00A C00S H00B 107.9 . . ?
C00W C00S H00A 109.1 . . ?
C00W C00S H00B 109.1 . . ?
N00K C00T H00C 108.7 . . ?
N00K C00T H00D 108.7 . . ?
N00K C00T C00Z 114.2(10) . . ?
H00C C00T H00D 107.6 . . ?
C00Z C00T H00C 108.7 . . ?
C00Z C00T H00D 108.7 . . ?
N00J C00U H00E 109.4 . . ?
N00J C00U H00F 109.4 . . ?
N00J C00U C00X 111.2(9) . . ?
H00E C00U H00F 108.0 . . ?
C00X C00U H00E 109.4 . . ?
C00X C00U H00F 109.4 . . ?
N00J C00V H00G 109.5 . . ?
N00J C00V H00H 109.5 . . ?
N00J C00V H00I 109.5 . . ?
H00G C00V H00H 109.5 . . ?
H00G C00V H00I 109.5 . . ?
H00H C00V H00I 109.5 . . ?
O005 C00W C00S 111.2(9) . . ?
O005 C00W H00J 109.4 . . ?
O005 C00W H00K 109.4 . . ?
C00S C00W H00J 109.4 . . ?
C00S C00W H00K 109.4 . . ?
H00J C00W H00K 108.0 . . ?
O006 C00X C00U 109.8(9) . . ?
O006 C00X H00L 109.7 . . ?
O006 C00X H00M 109.7 . . ?
C00U C00X H00L 109.7 . . ?
C00U C00X H00M 109.7 . . ?
H00L C00X H00M 108.2 . . ?
N00K C00Y H00N 108.5 . . ?
N00K C00Y H00O 108.5 . . ?
H00N C00Y H00O 107.5 . . ?
C015 C00Y N00K 115.0(10) . . ?
C015 C00Y H00N 108.5 . . ?
C015 C00Y H00O 108.5 . . ?
O008 C00Z C00T 111.3(10) . . ?
O008 C00Z H00S 109.4 . . ?
O008 C00Z H00T 109.4 . . ?
C00T C00Z H00S 109.4 . . ?
C00T C00Z H00T 109.4 . . ?
H00S C00Z H00T 108.0 . . ?
N00O C010 H01A 123.3 . . ?
N00O C010 H01B 107.4 . . ?
H01A C010 H01B 88.3 . . ?
C014 C010 N00O 119.5(12) . . ?
C014 C010 H01A 105.8 . . ?
C014 C010 H01B 107.3 . . ?
N00N C011 H01C 108.8 . . ?
N00N C011 H01D 108.8 . . ?
N00N C011 C012 114.0(11) . . ?
H01C C011 H01D 107.7 . . ?
C012 C011 H01C 108.8 . . ?
C012 C011 H01D 108.8 . . ?
O00L C012 H01E 109.9 . . ?
O00L C012 H01F 109.9 . . ?
C011 C012 O00L 108.8(9) . . ?
C011 C012 H01E 109.9 . . ?
C011 C012 H01F 109.9 . . ?
H01E C012 H01F 108.3 . . ?
N00K C013 H01G 109.5 . . ?
N00K C013 H01H 109.5 . . ?
N00K C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
O00C C014 C010 103.9(13) . . ?
O00C C014 H01J 111.0 . . ?
O00C C014 H01K 111.0 . . ?
C010 C014 H01J 111.0 . . ?
C010 C014 H01K 111.0 . . ?
H01J C014 H01K 109.0 . . ?
O00F C015 C00Y 111.9(13) . . ?
O00F C015 H01L 109.2 . . ?
O00F C015 H01M 109.2 . . ?
C00Y C015 H01L 109.2 . . ?
C00Y C015 H01M 109.2 . . ?
H01L C015 H01M 107.9 . . ?
O007 C016 H01N 108.1 . . ?
O007 C016 H01O 108.1 . . ?
H01N C016 H01O 107.3 . . ?
C01C C016 O007 116.9(12) . . ?
C01C C016 H01N 108.1 . . ?
C01C C016 H01O 108.1 . . ?
O00E C017 H01P 110.8 . . ?
O00E C017 H01Q 110.8 . . ?
O00E C017 C01A 104.9(12) . . ?
H01P C017 H01Q 108.8 . . ?
C01A C017 H01P 110.8 . . ?
C01A C017 H01Q 110.8 . . ?
N00N C018 H01R 109.5 . . ?
N00N C018 H01S 109.5 . . ?
N00N C018 H01T 109.5 . . ?
H01R C018 H01S 109.5 . . ?
H01R C018 H01T 109.5 . . ?
H01S C018 H01T 109.5 . . ?
O00G C019 O00M 140.9(18) . . ?
O00G C019 H019 109.5 . . ?
O00M C019 H019 109.5 . . ?
N00N C01A C017 111.6(11) . . ?
N00N C01A H01U 109.3 . . ?
N00N C01A H01V 109.3 . . ?
C017 C01A H01U 109.3 . . ?
C017 C01A H01V 109.3 . . ?
H01U C01A H01V 108.0 . . ?
N00O C01B H01W 109.5 . . ?
N00O C01B H01X 109.5 . . ?
N00O C01B H01Y 109.5 . . ?
H01W C01B H01X 109.5 . . ?
H01W C01B H01Y 109.5 . . ?
H01X C01B H01Y 109.5 . . ?
N00O C01C H01Z 103.9 . . ?
N00O C01C H 106.4 . . ?
C016 C01C N00O 121.2(13) . . ?
C016 C01C H01Z 121.5 . . ?
C016 C01C H 106.5 . . ?
H01Z C01C H 92.9 . . ?
O00G C0 H0 135.7 . . ?
O00M C0 O00G 89(3) . . ?
O00M C0 H0 135.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb01 O007 C016 C01C 11(2) . . . . ?
Yb01 O008 C00Z C00T -25.8(14) . . . . ?
Yb01 O009 C00P O00A -1.9(16) . . . . ?
Yb01 O00B C00Q O00D -4.6(18) . . . . ?
Yb01 O00C C014 C010 53.0(18) . . . . ?
Yb01 O00F C015 C00Y 43.8(18) . . . . ?
Yb01 N00K C00T C00Z -42.6(12) . . . . ?
Yb01 N00K C00Y C015 23.5(15) . . . . ?
Yb01 N00O C010 C014 25.5(17) . . . . ?
Yb01 N00O C01C C016 -7(2) . . . . ?
Yb02 Al03 O006 C00X 143.9(9) 2_556 . . . ?
Yb02 Al03 O007 Yb01 -147.23(18) 2_556 . . . ?
Yb02 Al03 O007 C016 67.3(10) 2_556 . . . ?
Yb02 Al03 O00F Yb01 127.3(2) 2_556 . . . ?
Yb02 Al03 O00F C015 -63.4(14) 2_556 . . . ?
Yb02 O005 C00W C00S -18.3(13) 2_556 . . . ?
Yb02 O006 C00X C00U -39.9(13) 2_556 . . . ?
Yb02 O00E C017 C01A -59.4(14) . . . . ?
Yb02 O00G C019 O00M 158(3) 5_666 . . . ?
Yb02 O00G C0 O00M -168.1(11) 5_666 . . . ?
Yb02 O00I C00R O00H -4.4(19) 2_556 . . . ?
Yb02 N00J C00S C00W -46.0(10) 2_556 . . . ?
Yb02 N00J C00U C00X -42.2(11) 2_556 . . . ?
Yb02 O00L C012 C011 16.5(16) . . . . ?
Yb02 N00N C011 C012 50.2(12) . . . . ?
Yb02 N00N C01A C017 -28.5(14) . . . . ?
Al03 O006 C00X C00U -178.5(7) . . . . ?
Al03 O007 C016 C01C 149.3(15) . . . . ?
Al03 O00D C00Q O00B 7(2) . . . . ?
Al03 O00E C017 C01A 110.9(12) 2_556 . . . ?
Al03 O00F C015 C00Y -124.3(11) . . . . ?
Al03 O00H C00R O00I 15(2) . . . . ?
Al04 O005 C00W C00S 149.3(7) 2_556 . . . ?
Al04 O008 C00Z C00T 120.5(10) . . . . ?
Al04 O00A C00P O009 -4.2(18) . . . . ?
Al04 O00C C014 C010 -123.0(12) . . . . ?
Al04 O00L C012 C011 -139.9(10) . . . . ?
Al04 O00M C019 O00G 170.6(17) . . . . ?
Al04 O00M C0 O00G -164.5(7) . . . . ?
O005 Al04 O00C Yb01 -165.2(4) 2_556 . . . ?
O005 Al04 O00C C014 11.4(13) 2_556 . . . ?
O005 Al04 O00L Yb02 -4.4(4) 2_556 . . . ?
O005 Al04 O00L C012 155.5(9) 2_556 . . . ?
O006 Al03 O007 Yb01 170.2(3) . . . . ?
O006 Al03 O007 C016 24.8(10) . . . . ?
O007 Al03 O006 Yb02 114.1(3) . . . 2_556 ?
O007 Al03 O006 C00X -102.0(8) . . . . ?
O007 Al03 O00F Yb01 14.4(3) . . . . ?
O007 Al03 O00F C015 -176.2(13) . . . . ?
O007 C016 C01C N00O -1(3) . . . . ?
O008 Al04 O00C Yb01 17.9(4) . . . . ?
O008 Al04 O00C C014 -165.5(13) . . . . ?
O008 Al04 O00L Yb02 171.8(4) . . . . ?
O008 Al04 O00L C012 -28.3(9) . . . . ?
O00A Al04 O008 Yb01 73.2(3) . . . . ?
O00A Al04 O008 C00Z -77.8(10) . . . . ?
O00A Al04 O00C Yb01 -73.7(4) . . . . ?
O00A Al04 O00C C014 102.9(12) . . . . ?
O00A Al04 O00L Yb02 -52(2) . . . . ?
O00A Al04 O00L C012 107.6(19) . . . . ?
O00C Al04 O008 Yb01 -16.8(3) . . . . ?
O00C Al04 O008 C00Z -167.7(10) . . . . ?
O00C Al04 O00L Yb02 90.6(4) . . . . ?
O00C Al04 O00L C012 -109.5(9) . . . . ?
O00D Al03 O006 Yb02 -157.6(3) . . . 2_556 ?
O00D Al03 O006 C00X -13.7(9) . . . . ?
O00D Al03 O007 Yb01 78.3(3) . . . . ?
O00D Al03 O007 C016 -67.2(10) . . . . ?
O00D Al03 O00F Yb01 -73.2(4) . . . . ?
O00D Al03 O00F C015 96.2(13) . . . . ?
O00E Al03 O006 Yb02 18.8(3) 2_556 . . 2_556 ?
O00E Al03 O006 C00X 162.6(9) 2_556 . . . ?
O00E Al03 O007 Yb01 -109.7(3) 2_556 . . . ?
O00E Al03 O007 C016 104.8(10) 2_556 . . . ?
O00E Al03 O00F Yb01 110.3(4) 2_556 . . . ?
O00E Al03 O00F C015 -80.3(13) 2_556 . . . ?
O00E C017 C01A N00N 54.2(16) . . . . ?
O00F Al03 O007 Yb01 -14.2(3) . . . . ?
O00F Al03 O007 C016 -159.6(10) . . . . ?
O00H Al03 O006 Yb02 -76.0(4) . . . 2_556 ?
O00H Al03 O006 C00X 67.8(9) . . . . ?
O00H Al03 O007 Yb01 38.0(17) . . . . ?
O00H Al03 O007 C016 -107.4(17) . . . . ?
O00H Al03 O00F Yb01 -154.7(4) . . . . ?
O00H Al03 O00F C015 14.6(13) . . . . ?
N00J C00S C00W O005 44.7(13) . . . . ?
N00J C00U C00X O006 55.2(13) . . . . ?
N00K C00T C00Z O008 47.1(15) . . . . ?
N00K C00Y C015 O00F -43.4(19) . . . . ?
O00L Al04 O008 Yb01 -115.0(4) . . . . ?
O00L Al04 O008 C00Z 94.1(10) . . . . ?
O00L Al04 O00C Yb01 113.3(4) . . . . ?
O00L Al04 O00C C014 -70.1(13) . . . . ?
O00M Al04 O008 Yb01 158.6(4) . . . . ?
O00M Al04 O008 C00Z 7.7(10) . . . . ?
O00M Al04 O00C Yb01 -9(3) . . . . ?
O00M Al04 O00C C014 167(2) . . . . ?
O00M Al04 O00L Yb02 -97.9(4) . . . . ?
O00M Al04 O00L C012 61.9(9) . . . . ?
N00N C011 C012 O00L -47.0(16) . . . . ?
N00O C010 C014 O00C -48(2) . . . . ?
C00S N00J C00U C00X -156.8(9) . . . . ?
C00T N00K C00Y C015 -95.4(14) . . . . ?
C00U N00J C00S C00W 69.8(11) . . . . ?
C00V N00J C00S C00W -169.1(10) . . . . ?
C00V N00J C00U C00X 84.0(11) . . . . ?
C00Y N00K C00T C00Z 76.0(12) . . . . ?
C010 N00O C01C C016 100(2) . . . . ?
C011 N00N C01A C017 85.9(14) . . . . ?
C013 N00K C00T C00Z -166.6(11) . . . . ?
C013 N00K C00Y C015 146.0(13) . . . . ?
C018 N00N C011 C012 175.9(12) . . . . ?
C018 N00N C01A C017 -153.1(12) . . . . ?
C01A N00N C011 C012 -66.1(15) . . . . ?
C01B N00O C010 C014 154.4(15) . . . . ?
C01B N00O C01C C016 -141.4(19) . . . . ?
C01C N00O C010 C014 -86.9(17) . . . . ?

_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 0.250 0.250 0.250 258.3 25.7 '0.7 CO2H2,0.2 NC3OH7'
2 0.250 0.250 0.750 258.3 25.7 '0.7 CO2H2,0.2 NC3OH7'
3 0.250 0.244 0.000 21.3 1.2 '1 NH6'
4 0.250 0.256 0.500 21.3 1.3 '1 NH6'
5 0.750 0.750 0.750 258.3 25.7 '0.7 CO2H2,0.2 NC3OH7'
6 0.750 0.750 0.250 258.3 25.7 '0.7 CO2H2,0.2 NC3OH7'
7 0.750 0.744 0.500 21.3 1.2 '1 NH6'
8 0.750 0.756 0.000 21.3 1.3 '1 NH6'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.204
_oxdiff_exptl_absorpt_empirical_full_min 0.416
