#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:33:30 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293712 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/32/7133238.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7133238
loop_
_publ_author_name
'Sun, Qian-Ru'
'Luo, Dan'
'Lv, Yaokang'
'Fang, Wei-Hui'
'Zhang, Jian'
_publ_section_title
;
 Synthesis and photoluminescence properties of polymer chains based on
 pre-designed heterometallic Al₄Ln₄ molecular rings.
;
_journal_issue                   59
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7574
_journal_page_last               7577
_journal_paper_doi               10.1039/d4cc01611d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C48 H96 Al4 N8 O32 Sm4'
_chemical_formula_sum            'C48 H96 Al4 N8 O32 Sm4'
_chemical_formula_weight         2006.64
_chemical_name_systematic        AlOC-195-Sm
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2024-06-15 deposited with the CCDC.	2024-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.087(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.9072(5)
_cell_length_b                   10.2096(2)
_cell_length_c                   29.8833(6)
_cell_measurement_reflns_used    14543
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.9640
_cell_measurement_theta_min      2.6390
_cell_volume                     7511.7(3)
_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)'
_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_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_source                   'micro-focus metaljet'
_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_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_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
_refine_diff_density_max         1.849
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.204
_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_restrained_S_all      1.340
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0571
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5521
_reflns_number_total             6511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01611d2.cif
_cod_data_source_block           AlOC-195-Sm
_cod_depositor_comments
'Adding full bibliography for 7133236--7133243.cif.'
_cod_database_code               7133238
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Al Sm C H O N'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.286
_shelx_estimated_absorpt_t_min   0.026
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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)
;
_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
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'
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
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'
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_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_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) . . . . ?
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'
