# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20200317_sarmarium_2
_database_code_depnum_ccdc_archive 'CCDC 2009513'
loop_
_audit_author_name
_audit_author_address
'Eric W. Reinheimer'
;Rigaku Oxford
United States of America
;
_audit_update_record             
;
2020-06-12 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2020-04-09
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.03.02 svn.r3394 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H40 I2 O5 Sm, C8 H16 I4 O2 Sm'
_chemical_formula_sum            'C28 H56 I6 O7 Sm2'
_chemical_formula_weight         1566.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H28 I3 O3.5 Sm'
_chemical_oxdiff_usercomment     'Yellow Samarium crystal'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8008(6)
_cell_length_b                   12.0522(8)
_cell_length_c                   28.7469(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.444(5)
_cell_angle_gamma                90
_cell_volume                     4386.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11618
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.5690
_cell_measurement_theta_min      3.2950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.908
_exptl_absorpt_correction_T_max  0.400
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.55a (Rigaku Oxford Diffraction, 2019)
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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 15 11 0.1695
-5 -3 -3 0.3099
-1 0 5 0.2358
16 -6 3 0.3089
11 11 13 0.2192
-3 16 10 0.1617
12 10 -22 0.0332
-11 -12 20 0.0970
-13 9 21 0.1787
2 1 39 0.3185
6 -11 25 0.3262
7 -15 -10 0.1947
0 -5 -38 0.2756
-4 4 -37 0.2877
-6 9 -29 0.2711
-17 1 -7 0.3186
5 -16 -9 0.1992

_exptl_crystal_size_max          0.726
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.149
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
-6.5770 15.3987 10.7580 -0.0123 0.0625 0.9980
-5.0796 -2.8711 -2.8976 0.3318 -0.0777 -0.0653
-0.9880 0.0167 4.9889 0.0406 0.1156 0.0392
16.4534 -5.9543 3.0343 -0.7330 0.2501 -0.6325
11.0232 11.4194 13.3137 -0.8465 0.2888 0.4472
-3.4879 16.2221 10.3091 -0.1897 0.0647 0.9797
12.0904 10.0238 -22.1589 -0.7981 -0.5622 0.2169
-10.8031 -11.6440 20.3187 0.7699 0.5423 -0.3363
-13.4275 8.9852 20.7243 0.4611 0.3248 0.8258
1.5991 1.1865 39.2594 -0.1904 0.9649 0.1809
6.3940 -10.7424 25.4476 -0.1538 0.7796 -0.6070
6.6040 -15.4199 -10.4462 0.0107 -0.0544 -0.9985
0.1171 -4.7813 -38.4710 0.1770 -0.8971 -0.4049
-3.8564 3.9651 -36.6996 0.1914 -0.9700 0.1502
-5.8978 9.2657 -28.9344 0.1671 -0.8470 0.5047
-17.0892 0.7736 -7.1129 0.8862 -0.3023 0.3511
5.0299 -15.9859 -9.4432 0.1026 -0.0350 -0.9941

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20025
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.523
_diffrn_reflns_theta_min         3.008
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Pilatus P200K HPC detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  75.00   0.10    1.00    --    7.80 -34.00 -54.00 1570
  2  ω    -37.00  97.00   0.10    1.00    --    7.80  77.00 -90.00 1340
  3  ω    -92.00  36.00   0.10    1.00    --   -7.90 -77.00  30.00 1280
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0519642000
_diffrn_orient_matrix_UB_12      -0.0215412000
_diffrn_orient_matrix_UB_13      -0.0020817000
_diffrn_orient_matrix_UB_21      0.0069943000
_diffrn_orient_matrix_UB_22      -0.0101400000
_diffrn_orient_matrix_UB_23      0.0245992000
_diffrn_orient_matrix_UB_31      -0.0196884000
_diffrn_orient_matrix_UB_32      0.0537555000
_diffrn_orient_matrix_UB_33      0.0037846000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4259
_reflns_number_total             4475
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_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 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.654
_refine_diff_density_min         -1.758
_refine_diff_density_rms         0.312
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.118
_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)+(0.0543P)²+51.2395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Rigid body (RIGU) restrains
 C2, Sm1, O1, O3, O2, I1, C1, C4, C9, C8, C5, H1A, H1B, H4A, H4B, C3, H9A, H9B,
  C10, H8A, H8B, C7, H5A, H5B, C6, H2A, H2B, H3A, H3B, H10A, H10B, H7A, H7B,
 H6A, H6B, Sm1, O1, Sm1, O3, Sm1, O2, Sm1, I1, O1, C1, O1, C4, O3, C9, O2, C8,
 O2, C5, C1, H1A, C1, H1B, C2, C1, C4, H4A, C4, H4B, C3, C4, C9, H9A, C9, H9B,
 C10, C9, C8, H8A, C8, H8B, C7, C8, C5, H5A, C5, H5B, C6, C5, C2, H2A, C2, H2B,
 C3, C2, C3, H3A, C3, H3B, C10, H10A, C10, H10B, C7, H7A, C7, H7B, C6, C7, C6,
 H6A, C6, H6B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C14(H14A,H14B), C9(H9A,H9B), C1(H1A,H1B), C4(H4A,H4B), C8(H8A,
 H8B), C12(H12A,H12B), C13(H13A,H13B), C5(H5A,H5B), C7(H7A,H7B), C2(H2A,H2B),
 C10(H10A,H10B), C3(H3A,H3B), C6(H6A,H6B)
;
_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
Sm1 Sm 0.500000 0.50075(3) 0.750000 0.00960(12) Uani 1 2 d S TU P . .
Sm2 Sm 0.500000 1.000000 0.500000 0.01175(12) Uani 1 2 d S T P . .
I1 I 0.28755(3) 0.50264(3) 0.78384(2) 0.01778(12) Uani 1 1 d . U . . .
I2 I 0.52832(3) 0.76446(3) 0.53820(2) 0.01835(12) Uani 1 1 d . . . . .
I3 I 0.41182(3) 0.90137(3) 0.40397(2) 0.01860(12) Uani 1 1 d . . . . .
O4 O 0.6759(3) 1.0044(3) 0.48340(15) 0.0173(9) Uani 1 1 d . . . . .
O1 O 0.4511(3) 0.6628(3) 0.70166(14) 0.0154(7) Uani 1 1 d . U . . .
O3 O 0.500000 0.2991(5) 0.750000 0.0143(9) Uani 1 2 d S TU P . .
O2 O 0.5843(3) 0.4370(4) 0.82739(14) 0.0183(8) Uani 1 1 d . U . . .
C11 C 0.7504(5) 1.0979(5) 0.4850(2) 0.0223(13) Uani 1 1 d . . . . .
H11A H 0.783588 1.111716 0.516986 0.027 Uiso 1 1 calc R . . . .
H11B H 0.714198 1.164756 0.472689 0.027 Uiso 1 1 calc R . . . .
C14 C 0.7156(5) 0.9124(5) 0.4577(2) 0.0192(12) Uani 1 1 d . . . . .
H14A H 0.658013 0.868878 0.441215 0.023 Uiso 1 1 calc R . . . .
H14B H 0.761274 0.864215 0.478779 0.023 Uiso 1 1 calc R . . . .
C9 C 0.5531(5) 0.2278(5) 0.7191(2) 0.0184(11) Uani 1 1 d . U . . .
H9A H 0.629011 0.229082 0.728523 0.022 Uiso 1 1 calc R U . . .
H9B H 0.537413 0.252359 0.686642 0.022 Uiso 1 1 calc R U . . .
C1 C 0.5213(5) 0.7491(5) 0.6882(2) 0.0207(11) Uani 1 1 d . U . . .
H1A H 0.564314 0.720556 0.665738 0.025 Uiso 1 1 calc R U . . .
H1B H 0.567482 0.776791 0.715490 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3424(4) 0.6878(5) 0.6811(2) 0.0175(10) Uani 1 1 d . U . . .
H4A H 0.302669 0.715883 0.704778 0.021 Uiso 1 1 calc R U . . .
H4B H 0.307534 0.621899 0.666957 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6796(5) 0.3677(6) 0.8350(2) 0.0233(11) Uani 1 1 d . U . . .
H8A H 0.742722 0.412786 0.836325 0.028 Uiso 1 1 calc R U . . .
H8B H 0.678914 0.313490 0.809983 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8325(5) 1.0628(6) 0.4543(2) 0.0248(14) Uani 1 1 d . . . . .
H12A H 0.896062 1.035369 0.473359 0.030 Uiso 1 1 calc R . . . .
H12B H 0.850752 1.124056 0.435177 0.030 Uiso 1 1 calc R . . . .
C13 C 0.7764(5) 0.9703(5) 0.4237(2) 0.0199(12) Uani 1 1 d . . . . .
H13A H 0.729445 1.000377 0.397152 0.024 Uiso 1 1 calc R . . . .
H13B H 0.826668 0.920697 0.412327 0.024 Uiso 1 1 calc R . . . .
C5 C 0.5474(6) 0.4558(6) 0.8722(2) 0.0268(12) Uani 1 1 d . U . . .
H5A H 0.478413 0.422630 0.872255 0.032 Uiso 1 1 calc R U . . .
H5B H 0.542487 0.534662 0.878298 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6754(5) 0.3115(7) 0.8813(2) 0.0320(13) Uani 1 1 d . U . . .
H7A H 0.745358 0.290082 0.896290 0.038 Uiso 1 1 calc R U . . .
H7B H 0.630467 0.246317 0.877485 0.038 Uiso 1 1 calc R U . . .
C2 C 0.4477(5) 0.8405(5) 0.6660(2) 0.0243(12) Uani 1 1 d . U . . .
H2A H 0.429921 0.891898 0.689623 0.029 Uiso 1 1 calc R U . . .
H2B H 0.479070 0.881264 0.642463 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5097(5) 0.1129(5) 0.7246(2) 0.0187(11) Uani 1 1 d . U . . .
H10A H 0.560483 0.056363 0.719190 0.022 Uiso 1 1 calc R U . . .
H10B H 0.444673 0.101137 0.703225 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3517(5) 0.7753(5) 0.6440(2) 0.0215(11) Uani 1 1 d . U . . .
H3A H 0.289209 0.821815 0.638729 0.026 Uiso 1 1 calc R U . . .
H3B H 0.363000 0.741902 0.614428 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6285(6) 0.4016(7) 0.9094(2) 0.0361(14) Uani 1 1 d . U . . .
H6A H 0.595205 0.369917 0.934532 0.043 Uiso 1 1 calc R U . . .
H6B H 0.682004 0.454370 0.922597 0.043 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
Sm1 I1 3.0199(4) . ?
Sm1 I1 3.0199(4) 2_656 ?
Sm1 O1 2.425(4) 2_656 ?
Sm1 O1 2.425(4) . ?
Sm1 O3 2.430(6) . ?
Sm1 O2 2.449(4) . ?
Sm1 O2 2.449(4) 2_656 ?
Sm2 I2 3.0462(4) 5_676 ?
Sm2 I2 3.0462(4) . ?
Sm2 I3 3.0648(4) . ?
Sm2 I3 3.0648(4) 5_676 ?
Sm2 O4 2.370(4) . ?
Sm2 O4 2.370(4) 5_676 ?
O4 C11 1.472(7) . ?
O4 C14 1.464(7) . ?
O1 C1 1.464(7) . ?
O1 C4 1.461(6) . ?
O3 C9 1.473(7) 2_656 ?
O3 C9 1.473(7) . ?
O2 C8 1.469(7) . ?
O2 C5 1.454(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.527(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.507(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.509(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.527(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.517(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.502(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.531(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.522(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.528(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.518(9) . ?
C10 C10 1.517(12) 2_656 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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
I1 Sm1 I1 179.13(2) . 2_656 ?
O1 Sm1 I1 90.56(9) 2_656 2_656 ?
O1 Sm1 I1 88.74(9) 2_656 . ?
O1 Sm1 I1 88.74(9) . 2_656 ?
O1 Sm1 I1 90.56(9) . . ?
O1 Sm1 O1 72.71(19) . 2_656 ?
O1 Sm1 O3 143.65(9) 2_656 . ?
O1 Sm1 O3 143.65(10) . . ?
O1 Sm1 O2 144.60(14) 2_656 2_656 ?
O1 Sm1 O2 144.60(14) . . ?
O1 Sm1 O2 71.94(14) 2_656 . ?
O1 Sm1 O2 71.94(14) . 2_656 ?
O3 Sm1 I1 90.433(10) . 2_656 ?
O3 Sm1 I1 90.433(10) . . ?
O3 Sm1 O2 71.72(10) . 2_656 ?
O3 Sm1 O2 71.72(10) . . ?
O2 Sm1 I1 90.41(10) . . ?
O2 Sm1 I1 90.40(10) 2_656 2_656 ?
O2 Sm1 I1 89.87(10) . 2_656 ?
O2 Sm1 I1 89.87(10) 2_656 . ?
O2 Sm1 O2 143.4(2) . 2_656 ?
I2 Sm2 I2 180.0 . 5_676 ?
I2 Sm2 I3 88.390(11) 5_676 5_676 ?
I2 Sm2 I3 91.611(11) 5_676 . ?
I2 Sm2 I3 91.609(11) . 5_676 ?
I2 Sm2 I3 88.390(11) . . ?
I3 Sm2 I3 180.0 . 5_676 ?
O4 Sm2 I2 91.56(10) . . ?
O4 Sm2 I2 88.44(10) . 5_676 ?
O4 Sm2 I2 88.44(10) 5_676 . ?
O4 Sm2 I2 91.56(10) 5_676 5_676 ?
O4 Sm2 I3 93.58(10) . . ?
O4 Sm2 I3 93.58(10) 5_676 5_676 ?
O4 Sm2 I3 86.42(10) 5_676 . ?
O4 Sm2 I3 86.42(10) . 5_676 ?
O4 Sm2 O4 180.0 5_676 . ?
C11 O4 Sm2 129.9(3) . . ?
C14 O4 Sm2 119.7(3) . . ?
C14 O4 C11 108.9(4) . . ?
C1 O1 Sm1 127.4(3) . . ?
C4 O1 Sm1 123.2(3) . . ?
C4 O1 C1 109.4(4) . . ?
C9 O3 Sm1 125.7(3) 2_656 . ?
C9 O3 Sm1 125.7(3) . . ?
C9 O3 C9 108.6(6) . 2_656 ?
C8 O2 Sm1 124.0(3) . . ?
C5 O2 Sm1 126.9(4) . . ?
C5 O2 C8 109.1(4) . . ?
O4 C11 H11A 110.6 . . ?
O4 C11 H11B 110.6 . . ?
O4 C11 C12 105.5(5) . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
O4 C14 H14A 111.1 . . ?
O4 C14 H14B 111.1 . . ?
O4 C14 C13 103.1(5) . . ?
H14A C14 H14B 109.1 . . ?
C13 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
O3 C9 H9A 110.7 . . ?
O3 C9 H9B 110.7 . . ?
O3 C9 C10 105.2(5) . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
O1 C1 H1A 110.8 . . ?
O1 C1 H1B 110.8 . . ?
O1 C1 C2 104.9(5) . . ?
H1A C1 H1B 108.8 . . ?
C2 C1 H1A 110.8 . . ?
C2 C1 H1B 110.8 . . ?
O1 C4 H4A 110.7 . . ?
O1 C4 H4B 110.7 . . ?
O1 C4 C3 105.1(5) . . ?
H4A C4 H4B 108.8 . . ?
C3 C4 H4A 110.7 . . ?
C3 C4 H4B 110.7 . . ?
O2 C8 H8A 110.8 . . ?
O2 C8 H8B 110.8 . . ?
O2 C8 C7 104.5(5) . . ?
H8A C8 H8B 108.9 . . ?
C7 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
C11 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
C11 C12 C13 103.2(5) . . ?
H12A C12 H12B 109.1 . . ?
C13 C12 H12A 111.1 . . ?
C13 C12 H12B 111.1 . . ?
C14 C13 C12 102.0(5) . . ?
C14 C13 H13A 111.4 . . ?
C14 C13 H13B 111.4 . . ?
C12 C13 H13A 111.4 . . ?
C12 C13 H13B 111.4 . . ?
H13A C13 H13B 109.2 . . ?
O2 C5 H5A 110.5 . . ?
O2 C5 H5B 110.5 . . ?
O2 C5 C6 106.2(6) . . ?
H5A C5 H5B 108.7 . . ?
C6 C5 H5A 110.5 . . ?
C6 C5 H5B 110.5 . . ?
C8 C7 H7A 111.3 . . ?
C8 C7 H7B 111.3 . . ?
C8 C7 C6 102.5(6) . . ?
H7A C7 H7B 109.2 . . ?
C6 C7 H7A 111.3 . . ?
C6 C7 H7B 111.3 . . ?
C1 C2 H2A 111.3 . . ?
C1 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 C1 102.3(5) . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
C9 C10 C10 102.5(4) . 2_656 ?
C9 C10 H10A 111.3 . . ?
C9 C10 H10B 111.3 . . ?
C10 C10 H10A 111.3 2_656 . ?
C10 C10 H10B 111.3 2_656 . ?
H10A C10 H10B 109.2 . . ?
C4 C3 C2 102.0(5) . . ?
C4 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C5 C6 C7 102.4(6) . . ?
C5 C6 H6A 111.3 . . ?
C5 C6 H6B 111.3 . . ?
C7 C6 H6A 111.3 . . ?
C7 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?

_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 7.343
_oxdiff_exptl_absorpt_empirical_full_min 0.495
####################################################################### 
# 
# 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_ortho_ago
_database_code_depnum_ccdc_archive 'CCDC 2009514'
loop_
_audit_author_name
_audit_author_address
'Eric W. Reinheimer'
;Rigaku Oxford
United States of America
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H52 O33 Sm6, 8(I), 8(H2 O)'
_chemical_formula_sum            'H68 I8 O41 Sm6'
_chemical_formula_weight         2641.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.8578(4)
_cell_length_b                   14.8418(3)
_cell_length_c                   14.8987(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2843.16(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    14584
_cell_measurement_theta_max      25.1200
_cell_measurement_theta_min      2.5440

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.086
_exptl_crystal_F_000             2384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -12 17 0.1241
-10 9 15 0.1023
-3 -6 20 0.0972
0 -1 -21 0.1371
8 18 5 0.0824
3 8 19 0.0866
-13 -7 -13 0.1579
13 11 -10 0.1102
15 9 8 0.0939
5 -1 20 0.1000
-4 -7 19 0.1009
-15 -12 4 0.1840
-17 3 6 0.1660
-13 9 -11 0.1643
15 0 -13 0.1120
12 -9 13 0.0799
-4 -6 20 0.1009
2 16 -14 0.1081
3 -9 -19 0.1298
0 -21 -3 0.1497
2 5 -20 0.1376
-1 -19 8 0.1457
8 -18 4 0.1437
1 10 -18 0.1293
6 13 -15 0.1111
-6 18 -8 0.1088
-10 17 3 0.1008

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.231
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
-2.9582 -11.9135 16.9271 -0.0621 0.2833 0.9570
-9.6661 9.3548 15.0904 0.5215 -0.5719 0.6332
-3.3822 -6.4093 19.6060 0.0000 -0.0000 1.0000
-0.0654 -0.8795 -20.9794 0.1194 0.3754 -0.9191
8.4551 17.9213 4.6627 -0.3000 -0.9434 -0.1414
3.3061 7.6214 19.1746 -0.2143 -0.6739 0.7071
-12.9222 -7.1247 -12.8597 0.6962 0.6348 -0.3350
12.7146 11.4206 -9.6407 -0.5082 -0.4634 -0.7260
14.6139 9.3200 8.1613 -0.7368 -0.6718 0.0767
4.5949 -0.5778 20.2997 -0.3723 -0.3395 0.8638
-3.9125 -6.7564 19.3552 0.0264 0.0240 0.9994
-14.5633 -11.7326 4.2255 0.6362 0.5801 0.5087
-17.0709 3.0935 6.3504 0.9067 -0.0896 0.4122
-13.4465 8.6043 -11.1128 0.8720 -0.0861 -0.4819
14.5583 0.0810 -12.5205 -0.7037 0.0695 -0.7071
11.9686 -8.8556 13.0189 -0.8068 0.0797 0.5855
-3.9942 -6.1805 19.5257 0.0355 -0.0035 0.9994
2.4495 15.5107 -13.8182 0.1070 -0.4881 -0.8662
3.1039 -9.1931 -18.5214 -0.1483 0.6770 -0.7208
0.3778 -20.7237 -2.9421 -0.2110 0.9629 0.1683
1.8020 5.3439 -20.1973 0.0774 0.0705 -0.9945
-1.4373 -19.3883 7.7475 -0.1640 0.7484 0.6426
7.7389 -18.4692 4.1629 -0.6244 0.6848 0.3757
1.1309 10.1099 -18.3429 0.1501 -0.1647 -0.9749
6.4609 13.0512 -14.6199 -0.1276 -0.4013 -0.9070
-6.1374 17.9354 -8.1664 0.5572 -0.6111 -0.5623
-9.7219 17.3309 3.4564 0.6738 -0.7389 -0.0000

_exptl_absorpt_coefficient_mu    10.525
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_T_max  0.204
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.55a (Rigaku Oxford Diffraction, 2019)
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   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_reflns_number            16056
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.502
_diffrn_reflns_theta_max         25.117
_diffrn_reflns_theta_full        25.117
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'Pilatus P200K HPC detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00  16.00   0.20    2.00    --  -18.60 -38.00-137.00  620
  2  ω     56.00  82.00   0.20    2.00    --   19.80  38.00  17.00  130
  3  ω    -12.00  64.00   0.20    2.00    --  -18.60  57.00 120.00  380
  4  ω    -51.00  64.00   0.20    2.00    --   19.80 -57.00  30.00  575
;

_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0535041000
_diffrn_orient_matrix_UB_12      0.0100490000
_diffrn_orient_matrix_UB_13      -0.0059449000
_diffrn_orient_matrix_UB_21      -0.0087451000
_diffrn_orient_matrix_UB_22      -0.0443505000
_diffrn_orient_matrix_UB_23      -0.0160070000
_diffrn_orient_matrix_UB_31      -0.0102558000
_diffrn_orient_matrix_UB_32      -0.0146193000
_diffrn_orient_matrix_UB_33      0.0444565000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_total             2644
_reflns_number_gt                2631
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+102.8261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2644
_refine_ls_number_parameters     166
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_restrained_S_all      1.369
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Sm1 Sm 0.69732(6) 0.46697(5) 0.500000 0.00764(17) Uani 1 2 d S T P . .
Sm2 Sm 0.46109(6) 0.33044(5) 0.500000 0.00895(18) Uani 1 2 d S T P . .
Sm3 Sm 0.500000 0.500000 0.67199(5) 0.00949(18) Uani 1 2 d S T P . .
O1 O 0.8090(6) 0.4540(5) 0.6368(5) 0.0197(18) Uani 1 1 d . . . . .
H1A H 0.774460 0.409381 0.656698 0.030 Uiso 1 1 d R U . . .
H1B H 0.872759 0.438861 0.636616 0.030 Uiso 1 1 d R U . . .
O2 O 0.8459(9) 0.5777(8) 0.500000 0.020(3) Uani 1 2 d S T P . .
H2A H 0.891137 0.564946 0.539600 0.029 Uiso 1 1 d R U . . .
O3 O 0.7824(10) 0.3145(9) 0.500000 0.032(3) Uani 1 2 d S T P . .
H3A H 0.845101 0.318985 0.482420 0.049 Uiso 0.5 1 d R U P . .
H3B H 0.758950 0.283245 0.456710 0.049 Uiso 0.5 1 d R U P . .
O4 O 0.5928(5) 0.3796(5) 0.3991(5) 0.0106(15) Uani 1 1 d . . . . .
H4 H 0.627154 0.334693 0.361147 0.016 Uiso 1 1 calc R U . . .
O5 O 0.5852(9) 0.1956(7) 0.500000 0.020(3) Uani 1 2 d S T P . .
O6 O 0.4363(7) 0.2287(5) 0.3629(6) 0.026(2) Uani 1 1 d . . . . .
H6A H 0.375071 0.231540 0.341440 0.039 Uiso 1 1 d R U . . .
H6B H 0.485201 0.194099 0.379740 0.039 Uiso 1 1 d R U . . .
O7 O 0.2859(9) 0.2591(8) 0.500000 0.022(3) Uani 1 2 d S T P . .
H7A H 0.266377 0.241181 0.448490 0.033 Uiso 0.5 1 d R U P A 2
H7B H 0.237937 0.294241 0.517780 0.033 Uiso 0.5 1 d R U P A 2
O8 O 0.3611(5) 0.4190(4) 0.6025(5) 0.0105(15) Uani 1 1 d . . . . .
H8 H 0.309804 0.388783 0.640709 0.016 Uiso 1 1 calc R U . . .
O9 O 0.5243(8) 0.6293(6) 0.7731(6) 0.036(2) Uani 1 1 d . . . . .
H9A H 0.564360 0.633069 0.818378 0.055 Uiso 1 1 d R U . . .
H9B H 0.494440 0.680359 0.770496 0.055 Uiso 1 1 d R U . . .
O10A O 0.660(2) 0.4580(18) 0.7705(19) 0.020(4) Uani 0.55(3) 1 d . U P B 1
H10A H 0.660110 0.402296 0.783703 0.030 Uiso 0.55(3) 1 d R U P B 1
H10B H 0.656950 0.483346 0.821573 0.030 Uiso 0.55(3) 1 d R U P B 1
O10B O 0.662(3) 0.494(2) 0.783(2) 0.020(4) Uani 0.45(3) 1 d . U P B 2
H10D H 0.714547 0.466846 0.761212 0.030 Uiso 0.45(3) 1 d R U P B 2
H10C H 0.648617 0.466206 0.831213 0.030 Uiso 0.45(3) 1 d R U P B 2
O11 O 0.500000 0.500000 0.500000 0.006(3) Uani 1 4 d S TU P B .
O12 O 1.0078(6) 0.3811(6) 0.6353(6) 0.0241(19) Uani 1 1 d . . . . .
H12A H 1.031048 0.386159 0.688495 0.036 Uiso 1 1 d R U . . .
H12B H 1.014027 0.326819 0.618055 0.036 Uiso 1 1 d R U . . .
O13 O 0.7685(13) 0.4207(10) 0.9333(11) 0.020(2) Uani 0.5 1 d . U P . .
H13A H 0.759215 0.380263 0.893633 0.030 Uiso 0.5 1 d R U P . .
H13B H 0.832505 0.428133 0.921204 0.030 Uiso 0.5 1 d R U P . .
O14 O 0.7088(13) 0.5428(10) 0.9278(11) 0.020(2) Uani 0.5 1 d . U P . .
H14A H 0.761622 0.520836 0.954231 0.030 Uiso 0.5 1 d R U P . .
H14B H 0.699662 0.593786 0.952611 0.030 Uiso 0.5 1 d R U P . .
I1 I 0.99230(9) 0.82560(7) 0.500000 0.0200(2) Uani 1 2 d S T P . .
I2 I 1.000000 0.500000 0.85320(9) 0.0495(5) Uani 1 2 d S T P . .
I3A I 0.7234(10) 0.2235(7) 0.7382(8) 0.0219(12) Uani 0.5 1 d . . P C 1
I3B I 0.7127(10) 0.2071(7) 0.7253(8) 0.0233(14) Uani 0.5 1 d . . 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
Sm1 O4 2.397(7) . ?
Sm1 O4 2.397(7) 6_556 ?
Sm1 O8 2.400(7) 2_665 ?
Sm1 O8 2.400(7) 5_666 ?
Sm1 O1 2.501(8) . ?
Sm1 O1 2.501(8) 6_556 ?
Sm1 O3 2.513(12) . ?
Sm1 O2 2.519(11) . ?
Sm1 O11 2.5840(7) . ?
Sm1 Sm2 3.6317(10) 5_666 ?
Sm1 Sm3 3.6391(8) 5_666 ?
Sm1 Sm3 3.6391(8) . ?
Sm2 O4 2.379(7) 6_556 ?
Sm2 O4 2.379(7) . ?
Sm2 O8 2.390(7) . ?
Sm2 O8 2.390(7) 6_556 ?
Sm2 O7 2.489(11) . ?
Sm2 O5 2.560(11) . ?
Sm2 O6 2.561(8) 6_556 ?
Sm2 O6 2.561(8) . ?
Sm2 O11 2.5658(7) . ?
Sm2 Sm3 3.6262(7) 5_666 ?
Sm2 Sm3 3.6262(7) . ?
Sm3 O8 2.389(7) 2_665 ?
Sm3 O8 2.389(7) . ?
Sm3 O4 2.395(7) 6_556 ?
Sm3 O4 2.395(7) 5_666 ?
Sm3 O9 2.460(9) 2_665 ?
Sm3 O9 2.460(9) . ?
Sm3 O11 2.5625(8) . ?
Sm3 O10A 2.61(3) . ?
Sm3 O10A 2.61(3) 2_665 ?
Sm3 O10B 2.66(4) . ?
Sm3 O10B 2.66(4) 2_665 ?
O1 H1A 0.8501 . ?
O1 H1B 0.8499 . ?
O2 H2A 0.8501 . ?
O2 H2A 0.8500 6_556 ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?
O3 H3A 0.8500 6_556 ?
O3 H3B 0.8499 6_556 ?
O4 H4 0.9800 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8500 . ?
O7 H7A 0.8500 6_556 ?
O7 H7B 0.8500 6_556 ?
O8 H8 0.9800 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?
O10A H10A 0.8500 . ?
O10A H10B 0.8501 . ?
O10B H10D 0.8500 . ?
O10B H10C 0.8502 . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8499 . ?
O13 H13A 0.8501 . ?
O13 H13B 0.8501 . ?
O14 H14A 0.8501 . ?
O14 H14B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Sm1 O4 77.7(3) . 6_556 ?
O4 Sm1 O8 127.2(2) . 2_665 ?
O4 Sm1 O8 78.9(2) 6_556 2_665 ?
O4 Sm1 O8 78.9(2) . 5_666 ?
O4 Sm1 O8 127.2(2) 6_556 5_666 ?
O8 Sm1 O8 79.0(3) 2_665 5_666 ?
O4 Sm1 O1 142.3(3) . . ?
O4 Sm1 O1 76.7(2) 6_556 . ?
O8 Sm1 O1 73.5(3) 2_665 . ?
O8 Sm1 O1 138.8(2) 5_666 . ?
O4 Sm1 O1 76.7(2) . 6_556 ?
O4 Sm1 O1 142.3(3) 6_556 6_556 ?
O8 Sm1 O1 138.8(2) 2_665 6_556 ?
O8 Sm1 O1 73.5(3) 5_666 6_556 ?
O1 Sm1 O1 109.2(4) . 6_556 ?
O4 Sm1 O3 76.0(3) . . ?
O4 Sm1 O3 76.0(3) 6_556 . ?
O8 Sm1 O3 140.45(17) 2_665 . ?
O8 Sm1 O3 140.45(17) 5_666 . ?
O1 Sm1 O3 71.4(2) . . ?
O1 Sm1 O3 71.4(2) 6_556 . ?
O4 Sm1 O2 141.06(17) . . ?
O4 Sm1 O2 141.06(17) 6_556 . ?
O8 Sm1 O2 77.1(3) 2_665 . ?
O8 Sm1 O2 77.1(3) 5_666 . ?
O1 Sm1 O2 67.4(2) . . ?
O1 Sm1 O2 67.4(2) 6_556 . ?
O3 Sm1 O2 104.9(4) . . ?
O4 Sm1 O11 63.38(17) . . ?
O4 Sm1 O11 63.38(17) 6_556 . ?
O8 Sm1 O11 63.83(16) 2_665 . ?
O8 Sm1 O11 63.83(16) 5_666 . ?
O1 Sm1 O11 125.34(18) . . ?
O1 Sm1 O11 125.34(18) 6_556 . ?
O3 Sm1 O11 126.7(3) . . ?
O2 Sm1 O11 128.4(3) . . ?
O4 Sm1 Sm2 97.65(17) . 5_666 ?
O4 Sm1 Sm2 97.65(17) 6_556 5_666 ?
O8 Sm1 Sm2 40.59(17) 2_665 5_666 ?
O8 Sm1 Sm2 40.59(17) 5_666 5_666 ?
O1 Sm1 Sm2 112.70(19) . 5_666 ?
O1 Sm1 Sm2 112.70(19) 6_556 5_666 ?
O3 Sm1 Sm2 171.7(3) . 5_666 ?
O2 Sm1 Sm2 83.4(3) . 5_666 ?
O11 Sm1 Sm2 44.950(16) . 5_666 ?
O4 Sm1 Sm3 40.57(17) . 5_666 ?
O4 Sm1 Sm3 97.09(17) 6_556 5_666 ?
O8 Sm1 Sm3 97.75(17) 2_665 5_666 ?
O8 Sm1 Sm3 40.43(17) 5_666 5_666 ?
O1 Sm1 Sm3 169.94(19) . 5_666 ?
O1 Sm1 Sm3 80.61(18) 6_556 5_666 ?
O3 Sm1 Sm3 115.14(19) . 5_666 ?
O2 Sm1 Sm3 116.15(16) . 5_666 ?
O11 Sm1 Sm3 44.760(12) . 5_666 ?
Sm2 Sm1 Sm3 59.833(13) 5_666 5_666 ?
O4 Sm1 Sm3 97.09(17) . . ?
O4 Sm1 Sm3 40.57(17) 6_556 . ?
O8 Sm1 Sm3 40.43(17) 2_665 . ?
O8 Sm1 Sm3 97.75(17) 5_666 . ?
O1 Sm1 Sm3 80.61(18) . . ?
O1 Sm1 Sm3 169.94(19) 6_556 . ?
O3 Sm1 Sm3 115.14(19) . . ?
O2 Sm1 Sm3 116.15(16) . . ?
O11 Sm1 Sm3 44.760(12) . . ?
Sm2 Sm1 Sm3 59.833(13) 5_666 . ?
Sm3 Sm1 Sm3 89.52(2) 5_666 . ?
O4 Sm2 O4 78.4(3) 6_556 . ?
O4 Sm2 O8 79.1(2) 6_556 . ?
O4 Sm2 O8 128.2(2) . . ?
O4 Sm2 O8 128.2(2) 6_556 6_556 ?
O4 Sm2 O8 79.1(2) . 6_556 ?
O8 Sm2 O8 79.4(3) . 6_556 ?
O4 Sm2 O7 140.78(17) 6_556 . ?
O4 Sm2 O7 140.78(17) . . ?
O8 Sm2 O7 75.4(3) . . ?
O8 Sm2 O7 75.4(3) 6_556 . ?
O4 Sm2 O5 78.3(3) 6_556 . ?
O4 Sm2 O5 78.3(3) . . ?
O8 Sm2 O5 139.93(17) . . ?
O8 Sm2 O5 139.93(17) 6_556 . ?
O7 Sm2 O5 103.4(4) . . ?
O4 Sm2 O6 76.4(3) 6_556 6_556 ?
O4 Sm2 O6 140.7(3) . 6_556 ?
O8 Sm2 O6 75.4(2) . 6_556 ?
O8 Sm2 O6 140.1(3) 6_556 6_556 ?
O7 Sm2 O6 68.7(2) . 6_556 ?
O5 Sm2 O6 67.4(2) . 6_556 ?
O4 Sm2 O6 140.7(3) 6_556 . ?
O4 Sm2 O6 76.5(3) . . ?
O8 Sm2 O6 140.1(3) . . ?
O8 Sm2 O6 75.4(2) 6_556 . ?
O7 Sm2 O6 68.7(2) . . ?
O5 Sm2 O6 67.4(2) . . ?
O6 Sm2 O6 105.8(4) 6_556 . ?
O4 Sm2 O11 63.91(17) 6_556 . ?
O4 Sm2 O11 63.91(17) . . ?
O8 Sm2 O11 64.25(16) . . ?
O8 Sm2 O11 64.25(16) 6_556 . ?
O7 Sm2 O11 126.4(3) . . ?
O5 Sm2 O11 130.2(3) . . ?
O6 Sm2 O11 127.07(19) 6_556 . ?
O6 Sm2 O11 127.08(19) . . ?
O4 Sm2 Sm3 97.78(17) 6_556 5_666 ?
O4 Sm2 Sm3 40.74(17) . 5_666 ?
O8 Sm2 Sm3 98.28(17) . 5_666 ?
O8 Sm2 Sm3 40.63(17) 6_556 5_666 ?
O7 Sm2 Sm3 114.84(17) . 5_666 ?
O5 Sm2 Sm3 117.18(16) . 5_666 ?
O6 Sm2 Sm3 172.03(19) 6_556 5_666 ?
O6 Sm2 Sm3 82.11(19) . 5_666 ?
O11 Sm2 Sm3 44.962(12) . 5_666 ?
O4 Sm2 Sm3 40.74(17) 6_556 . ?
O4 Sm2 Sm3 97.78(17) . . ?
O8 Sm2 Sm3 40.63(17) . . ?
O8 Sm2 Sm3 98.28(17) 6_556 . ?
O7 Sm2 Sm3 114.84(17) . . ?
O5 Sm2 Sm3 117.18(16) . . ?
O6 Sm2 Sm3 82.11(19) 6_556 . ?
O6 Sm2 Sm3 172.03(19) . . ?
O11 Sm2 Sm3 44.963(12) . . ?
Sm3 Sm2 Sm3 89.93(2) 5_666 . ?
O4 Sm2 Sm1 98.34(17) 6_556 5_666 ?
O4 Sm2 Sm1 98.34(17) . 5_666 ?
O8 Sm2 Sm1 40.80(17) . 5_666 ?
O8 Sm2 Sm1 40.80(17) 6_556 5_666 ?
O7 Sm2 Sm1 81.1(3) . 5_666 ?
O5 Sm2 Sm1 175.6(3) . 5_666 ?
O6 Sm2 Sm1 114.73(19) 6_556 5_666 ?
O6 Sm2 Sm1 114.73(19) . 5_666 ?
O11 Sm2 Sm1 45.358(16) . 5_666 ?
Sm3 Sm2 Sm1 60.186(13) 5_666 5_666 ?
Sm3 Sm2 Sm1 60.186(13) . 5_666 ?
O8 Sm3 O8 128.6(4) 2_665 . ?
O8 Sm3 O4 79.1(2) 2_665 6_556 ?
O8 Sm3 O4 78.8(2) . 6_556 ?
O8 Sm3 O4 78.8(2) 2_665 5_666 ?
O8 Sm3 O4 79.1(2) . 5_666 ?
O4 Sm3 O4 127.5(3) 6_556 5_666 ?
O8 Sm3 O9 138.9(3) 2_665 2_665 ?
O8 Sm3 O9 77.2(3) . 2_665 ?
O4 Sm3 O9 75.7(3) 6_556 2_665 ?
O4 Sm3 O9 142.1(3) 5_666 2_665 ?
O8 Sm3 O9 77.2(3) 2_665 . ?
O8 Sm3 O9 138.9(3) . . ?
O4 Sm3 O9 142.1(3) 6_556 . ?
O4 Sm3 O9 75.7(3) 5_666 . ?
O9 Sm3 O9 104.5(5) 2_665 . ?
O8 Sm3 O11 64.31(18) 2_665 . ?
O8 Sm3 O11 64.31(18) . . ?
O4 Sm3 O11 63.75(17) 6_556 . ?
O4 Sm3 O11 63.75(17) 5_666 . ?
O9 Sm3 O11 127.8(2) 2_665 . ?
O9 Sm3 O11 127.8(2) . . ?
O8 Sm3 O10A 76.9(6) 2_665 . ?
O8 Sm3 O10A 135.7(6) . . ?
O4 Sm3 O10A 71.1(6) 6_556 . ?
O4 Sm3 O10A 145.2(6) 5_666 . ?
O9 Sm3 O10A 64.5(7) 2_665 . ?
O9 Sm3 O10A 75.0(6) . . ?
O11 Sm3 O10A 124.3(6) . . ?
O8 Sm3 O10A 135.7(6) 2_665 2_665 ?
O8 Sm3 O10A 76.9(6) . 2_665 ?
O4 Sm3 O10A 145.2(6) 6_556 2_665 ?
O4 Sm3 O10A 71.1(6) 5_666 2_665 ?
O9 Sm3 O10A 75.0(6) 2_665 2_665 ?
O9 Sm3 O10A 64.5(7) . 2_665 ?
O11 Sm3 O10A 124.3(6) . 2_665 ?
O10A Sm3 O10A 111.5(12) . 2_665 ?
O8 Sm3 O10B 72.5(8) 2_665 . ?
O8 Sm3 O10B 146.9(7) . . ?
O4 Sm3 O10B 81.9(7) 6_556 . ?
O4 Sm3 O10B 133.6(7) 5_666 . ?
O9 Sm3 O10B 72.2(8) 2_665 . ?
O9 Sm3 O10B 63.0(7) . . ?
O11 Sm3 O10B 128.4(8) . . ?
O8 Sm3 O10B 146.9(7) 2_665 2_665 ?
O8 Sm3 O10B 72.5(8) . 2_665 ?
O4 Sm3 O10B 133.6(7) 6_556 2_665 ?
O4 Sm3 O10B 81.9(7) 5_666 2_665 ?
O9 Sm3 O10B 63.0(7) 2_665 2_665 ?
O9 Sm3 O10B 72.2(8) . 2_665 ?
O11 Sm3 O10B 128.4(8) . 2_665 ?
O10A Sm3 O10B 106.2(6) . 2_665 ?
O10A Sm3 O10B 12.3(5) 2_665 2_665 ?
O10B Sm3 O10B 103.3(16) . 2_665 ?
O8 Sm3 Sm2 40.65(17) 2_665 5_666 ?
O8 Sm3 Sm2 98.40(17) . 5_666 ?
O4 Sm3 Sm2 97.84(17) 6_556 5_666 ?
O4 Sm3 Sm2 40.40(17) 5_666 5_666 ?
O9 Sm3 Sm2 172.6(2) 2_665 5_666 ?
O9 Sm3 Sm2 82.7(2) . 5_666 ?
O11 Sm3 Sm2 45.037(12) . 5_666 ?
O10A Sm3 Sm2 117.0(6) . 5_666 ?
O10A Sm3 Sm2 109.9(6) 2_665 5_666 ?
Sm1 O1 H1A 92.5 . . ?
Sm1 O1 H1B 124.8 . . ?
H1A O1 H1B 107.5 . . ?
Sm1 O2 H2A 112.0 . . ?
Sm1 O2 H2A 112.00(17) . 6_556 ?
H2A O2 H2A 87.9 . 6_556 ?
Sm1 O3 H3A 110.0 . . ?
Sm1 O3 H3B 109.7 . . ?
H3A O3 H3B 98.4 . . ?
Sm1 O3 H3A 110.0(3) . 6_556 ?
H3A O3 H3A 35.9 . 6_556 ?
H3B O3 H3A 127.8 . 6_556 ?
Sm1 O3 H3B 109.69(18) . 6_556 ?
H3A O3 H3B 127.8 . 6_556 ?
H3B O3 H3B 98.7 . 6_556 ?
H3A O3 H3B 98.4 6_556 6_556 ?
Sm2 O4 Sm3 98.9(3) . 5_666 ?
Sm2 O4 Sm1 99.7(3) . . ?
Sm3 O4 Sm1 98.8(3) 5_666 . ?
Sm2 O4 H4 118.5 . . ?
Sm3 O4 H4 118.5 5_666 . ?
Sm1 O4 H4 118.5 . . ?
Sm2 O6 H6A 112.7 . . ?
Sm2 O6 H6B 91.6 . . ?
H6A O6 H6B 145.8 . . ?
Sm2 O7 H7A 113.6 . . ?
Sm2 O7 H7B 113.3 . . ?
H7A O7 H7B 105.0 . . ?
Sm2 O7 H7A 113.57(5) . 6_556 ?
Sm2 O7 H7B 113.3(2) . 6_556 ?
Sm3 O8 Sm2 98.7(2) . . ?
Sm3 O8 Sm1 98.9(2) . 5_666 ?
Sm2 O8 Sm1 98.6(3) . 5_666 ?
Sm3 O8 H8 118.8 . . ?
Sm2 O8 H8 118.8 . . ?
Sm1 O8 H8 118.8 5_666 . ?
Sm3 O9 H9A 127.8 . . ?
Sm3 O9 H9B 127.5 . . ?
H9A O9 H9B 104.6 . . ?
Sm3 O10A H10A 111.1 . . ?
Sm3 O10A H10B 110.9 . . ?
H10A O10A H10B 102.9 . . ?
Sm3 O10B H10D 113.9 . . ?
Sm3 O10B H10C 112.7 . . ?
H10D O10B H10C 104.5 . . ?
Sm3 O11 Sm3 180.0 5_666 . ?
Sm3 O11 Sm2 90.0 5_666 5_666 ?
Sm3 O11 Sm2 90.0 . 5_666 ?
Sm3 O11 Sm2 90.0 5_666 . ?
Sm3 O11 Sm2 90.0 . . ?
Sm2 O11 Sm2 180.0 5_666 . ?
Sm3 O11 Sm1 90.0 5_666 . ?
Sm3 O11 Sm1 90.0 . . ?
Sm2 O11 Sm1 89.69(2) 5_666 . ?
Sm2 O11 Sm1 90.31(2) . . ?
Sm3 O11 Sm1 90.0 5_666 5_666 ?
Sm3 O11 Sm1 90.0 . 5_666 ?
Sm2 O11 Sm1 90.31(2) 5_666 5_666 ?
Sm2 O11 Sm1 89.69(2) . 5_666 ?
Sm1 O11 Sm1 180.0 . 5_666 ?
H12A O12 H12B 109.4 . . ?
H13A O13 H13B 94.6 . . ?
H14A O14 H14B 104.5 . . ?

_refine_diff_density_max         2.308
_refine_diff_density_min         -3.467
_refine_diff_density_rms         0.268

####################################################################### 
# 
# 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_er_1
_database_code_depnum_ccdc_archive 'CCDC 2009515'
loop_
_audit_author_name
_audit_author_address
'Eric W. Reinheimer'
;Rigaku Oxford
United States of America
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C37.6 H94.2 N2 O27 Sm6, 8(I), 2(H2 O0.7), 0.6(H2 O)'
_chemical_formula_sum            'C37.60 H99.40 I8 N2 O29 Sm6'
_chemical_formula_weight         2961.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37.6 H86.8 I8 N2 O31 Sm6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.2715(4)
_cell_length_b                   22.8583(6)
_cell_length_c                   14.2693(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.739(2)
_cell_angle_gamma                90
_cell_volume                     4654.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18031
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.2580
_cell_measurement_theta_min      2.2210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.433
_exptl_absorpt_correction_T_max  0.174
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.55a (Rigaku Oxford Diffraction, 2019)
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            red
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2734
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -32 -1 0.0973
3 -13 18 0.1740
-2 -2 -20 0.2848
-18 -7 8 0.1622
3 32 -3 0.2756
18 -3 -8 0.2760
3 -32 0 0.0937
-20 -4 0 0.2091
-2 32 0 0.2745
20 7 0 0.2846
-18 -1 -8 0.2715
-3 32 1 0.2738
14 19 7 0.2899
5 -4 1 0.2311
4 -1 -5 0.2628

_exptl_crystal_size_max          0.614
_exptl_crystal_size_mid          0.492
_exptl_crystal_size_min          0.371
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
3.3693 -31.7330 -0.9926 0.0337 0.0154 0.9993
3.0647 -13.0108 18.1145 -0.8279 -0.3787 0.4138
-1.6274 -1.7451 -19.9997 0.9082 0.4154 0.0506
-18.0395 -6.5269 8.1235 0.1145 -0.9924 0.0444
2.9510 31.6019 -2.5286 -0.0389 0.3374 -0.9406
18.4765 -3.3389 -7.9264 -0.1106 0.9590 0.2609
2.6743 -31.9343 -0.2535 0.0196 -0.0331 0.9993
-19.9648 -3.7688 -0.0308 0.5081 -0.8598 -0.0517
-1.8683 32.0774 0.2547 -0.0400 0.0678 -0.9969
19.6689 6.6170 0.0534 -0.5084 0.8603 -0.0379
-18.2545 -1.3790 -8.1498 0.8103 -0.5763 -0.1061
-2.7261 31.9132 0.5762 -0.0321 0.0229 -0.9992
14.2398 19.1905 7.3688 -0.7185 0.5110 -0.4719
4.9953 -3.9713 1.0277 -0.1596 0.1666 0.1627
4.0206 -0.9888 -4.9891 0.1175 0.2878 0.0666

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27446
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.122
_diffrn_reflns_theta_max         25.122
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  26.00   0.10    2.00    --   19.20 -13.00  30.00  960
  2  ω    -26.00  16.00   0.10    2.00    --   19.20  77.00   0.00  420
  3  ω     34.00 109.00   0.10    2.00    --   19.20  77.00   0.00  750
  4  ω    -25.00 109.00   0.10    2.00    --   19.20  77.00 -60.00 1340
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0249357000
_diffrn_orient_matrix_UB_12      -0.0023577000
_diffrn_orient_matrix_UB_13      -0.0431770000
_diffrn_orient_matrix_UB_21      0.0422028000
_diffrn_orient_matrix_UB_22      0.0047659000
_diffrn_orient_matrix_UB_23      -0.0246213000
_diffrn_orient_matrix_UB_31      0.0083621000
_diffrn_orient_matrix_UB_32      -0.0305866000
_diffrn_orient_matrix_UB_33      -0.0005400000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7669
_reflns_number_total             8236
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.892
_refine_diff_density_min         -2.263
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         8236
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.249
_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)+(0.0001P)²+150.0542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1299
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O13-H13
 0.93 with sigma of 0.02
 O12-H12 = O12_$1-H12_$1
 0.93 with sigma of 0.02
 O11-H11
 0.93 with sigma of 0.01
 H10-O10
 0.85 with sigma of 0.05
 O2A-H2AD = O2A-H2AE
 0.95 with sigma of 0.02
 C4A-C6A \\sim C4B-C6B \\sim C4A-C5A \\sim C4B-C5B
 with sigma of 0.001
 C9B-C7B \\sim C8B-C7B \\sim C9A-C7A \\sim C8A-C7A
 with sigma of 0.001
 C9A-C8A \\sim C9B-C8B
 with sigma of 0.001
 O6-C7A \\sim O6-C7B
 with sigma of 0.001
 C11A-C10B \\sim C11A-C10A \\sim C12B-C10B \\sim C12A-C10A
 with sigma of 0.001
 C11B-C10B \\sim C11A-C10A \\sim C12B-C10B \\sim C12A-C10A
 with sigma of 0.001
 C14A-C13A \\sim C14B-C13B \\sim C15B-C13B \\sim C15A-C13A
 with sigma of 0.001
 O8-C13B \\sim O8-C13A
 with sigma of 0.001
 O2B-C1A \\sim O2C-C1C
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C6A \\sim C4B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C6A \\sim C6B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C4B \\sim C5B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C7A \\sim C7B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C7A \\sim C9B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C7B \\sim C8B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C12B \\sim C12A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C12A \\sim C10A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C10A \\sim C10B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C16: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
C17: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
N1: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
C13A \\sim C13B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C14B \\sim C14A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C15B \\sim C15A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
I3A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
C8B \\sim C9A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C8B \\sim C8A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
H8AC: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C5B \\sim C9B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
I2 \\sim I2A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C5A \\sim C5B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
O2A \\sim O15A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
O15 \\sim O15A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C4B) = Uanis(C4A)
Uanis(C5B) = Uanis(C5A)
Uanis(C7B) = Uanis(C9B)
Uanis(O5) = Uanis(O2A)
Uanis(C18) = Uanis(C2A)
Uanis(C2A) = Uanis(C1A)
Uanis(C2A) = Uanis(C3A)
Uanis(O2A) = Uanis(O2B)
Uanis(O2A) = Uanis(O2C)
Uanis(C3A) = Uanis(C1C)
Uanis(C3A) = Uanis(C2C)
Uanis(C3A) = Uanis(C3C)
Uanis(O3) = Uanis(O15A)
Uanis(O15A) = Uanis(O15)
Uanis(O2B) = Uanis(O15A)
4. Rigid body (RIGU) restrains
 C4A, C5B, C6B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5B, C5A, C4B, C5B, C4A, C4B, C6A, C6B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C12B, C10B, C11B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C12A, C10A, C11A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C17, C16, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C17, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14B, C13B, C15B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14A, C13A, C15A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2B, C1A, C2A, C3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 H17B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 I1, I1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O10
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O15, H15G, O15A, H15I, H15J
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 H15I, O15A, H15J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H2CA, O15A, H15I, H15J, O15, H15G, H15H
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 I1A, I1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(C4A)=1-FVAR(1)
 Sof(C4B)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=
 Sof(H5BC)=FVAR(1)
 Sof(I2A)=1-FVAR(2)
 Sof(I2)=FVAR(2)
 Sof(I1A)=1-FVAR(3)
 Sof(I1)=FVAR(3)
 Sof(O15A)=Sof(H15I)=Sof(H15J)=1-FVAR(4)
 Sof(O15)=FVAR(4)
 Fixed Sof: I3A(0.9) I4B(0.24) C7A(0.9) C13B(0.25) C10A(0.55) C15B(0.25)
 H15A(0.25) H15B(0.25) H15C(0.25) C8A(0.9) H8AA(0.9) H8AB(0.9) H8AC(0.9)
 C14B(0.25) H14A(0.25) H14B(0.25) H14C(0.25) C9A(0.9) H9AA(0.9) H9AB(0.9)
 H9AC(0.9) C1A(0.4) C2A(0.4) H2AA(0.4) H2AB(0.4) H2AC(0.4) C3A(0.4) H3AA(0.4)
 H3AB(0.4) H3AC(0.4) C11A(0.55) H11A(0.55) H11B(0.55) H11C(0.55) I4A(0.76)
 I3B(0.1) O2B(0.4) C7B(0.1) C9B(0.1) C8B(0.1) H8BA(0.1) H8BB(0.1) H8BC(0.1)
 C12B(0.45) H12A(0.45) H12B(0.45) H12C(0.45) C12A(0.55) H12D(0.55) H12E(0.55)
 H12F(0.55) C10B(0.45) C11B(0.45) H11D(0.45) H11E(0.45) H11F(0.45) C15A(0.75)
 H15D(0.75) H15E(0.75) H15F(0.75) C13A(0.75) C14A(0.75) H14D(0.75) H14E(0.75)
 H14F(0.75) O2A(0.4) H2AD(0.4) H2AE(0.4) O2C(0.2) C1C(0.2) C2C(0.2) H2CA(0.2)
 H2CB(0.2) H2CC(0.2) C3C(0.2) H3CA(0.2) H3CB(0.2) H3CC(0.2)
6.a Free rotating group:
 O15A(H15I,H15J)
6.b Rotating group:
 O5(H5A,H5B), O3(H3A,H3B), O1(H1A,H1B), O2A(H2AD,H2AE)
6.c Me refined with riding coordinates:
 C5B(H5BA,H5BB,H5BC), C8B(H8BA,H8BB,H8BC)
6.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C6A(H6AA,H6AB,H6AC), C15B(H15A,H15B,
 H15C), C5A(H5AA,H5AB,H5AC), C8A(H8AA,H8AB,H8AC), C14B(H14A,H14B,H14C),
 C9A(H9AA,H9AB,H9AC), C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C11A(H11A,H11B,
 H11C), C6B(H6BA,H6BB,H6BC), C12B(H12A,H12B,H12C), C12A(H12D,H12E,H12F),
 C11B(H11D,H11E,H11F), C17(H17A,H17B,H17C), C15A(H15D,H15E,H15F), C14A(H14D,
 H14E,H14F), C2C(H2CA,H2CB,H2CC), C3C(H3CA,H3CB,H3CC)
;
_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
Sm1 Sm 0.53669(4) 0.48007(3) 0.32788(4) 0.02250(15) Uani 1 1 d . . . . .
Sm2 Sm 0.67980(4) 0.49969(3) 0.54043(4) 0.02182(15) Uani 1 1 d . . . . .
Sm3 Sm 0.49311(4) 0.39273(3) 0.52946(4) 0.02125(15) Uani 1 1 d . . . . .
I3A I 0.28968(11) 0.35264(6) 0.19758(10) 0.0516(3) Uani 0.9 1 d . U . A 1
I4B I 0.1546(6) 0.4194(3) 0.7308(7) 0.0433(17) Uani 0.24 1 d . . . B 2
O12 O 0.3688(5) 0.4464(4) 0.5976(5) 0.0230(17) Uani 1 1 d D . . . .
O10 O 0.6232(6) 0.4239(4) 0.4386(5) 0.0222(17) Uani 1 1 d D U . . .
O11 O 0.5786(6) 0.4459(4) 0.6444(5) 0.0233(17) Uani 1 1 d D . . . .
O14 O 0.5000 0.5000 0.5000 0.021(2) Uani 1 2 d S T P . .
O13 O 0.4122(6) 0.4233(4) 0.3908(6) 0.0237(17) Uani 1 1 d D . . . .
O4 O 0.7839(7) 0.5885(5) 0.5403(7) 0.044(2) Uani 1 1 d . . . . .
O5 O 0.8122(6) 0.4836(5) 0.4317(7) 0.0413(18) Uani 1 1 d . . . . .
H5A H 0.8627 0.4673 0.4609 0.062 Uiso 1 1 d GR . . . .
H5B H 0.8296 0.5149 0.3959 0.062 Uiso 1 1 d GR . . . .
O3 O 0.7621(8) 0.5132(6) 0.6944(9) 0.069(3) Uani 1 1 d . . . . .
H3A H 0.7425 0.5015 0.7516 0.104 Uiso 1 1 d GR . . . .
H3B H 0.8181 0.5308 0.7054 0.104 Uiso 1 1 d GR . . . .
O1 O 0.4378(7) 0.4728(4) 0.1846(6) 0.039(2) Uani 1 1 d . . . . .
H1A H 0.4024 0.4398 0.1665 0.059 Uiso 1 1 d GR . . . .
H1B H 0.4295 0.5023 0.1394 0.059 Uiso 1 1 d GR . . . .
O9 O 0.5555(8) 0.3796(5) 0.2611(9) 0.059(3) Uani 1 1 d . . . . .
O7 O 0.4954(10) 0.3322(6) 0.6707(8) 0.078(4) Uani 1 1 d . . . . .
O8 O 0.3806(9) 0.3154(5) 0.5046(10) 0.074(4) Uani 1 1 d D . . . .
C7A C 0.8171(11) 0.3744(6) 0.6247(17) 0.089(4) Uani 0.9 1 d D U . C 1
C18 C 0.5598(10) 0.3411(7) 0.2027(10) 0.041(2) Uani 1 1 d . . . . .
C13B C 0.347(3) 0.2679(9) 0.5109(13) 0.075(4) Uani 0.25 1 d D U . D 2
C10A C 0.4935(15) 0.3034(9) 0.738(2) 0.087(5) Uani 0.55 1 d D U . E 2
C20 C 0.5621(17) 0.2791(8) 0.2213(16) 0.079(6) Uani 1 1 d . . . . .
H20A H 0.5510 0.2723 0.2866 0.118 Uiso 1 1 calc GR . . . .
H20B H 0.6224 0.2637 0.2051 0.118 Uiso 1 1 calc GR . . . .
H20C H 0.5144 0.2599 0.1844 0.118 Uiso 1 1 calc GR . . . .
C19 C 0.5699(19) 0.3580(12) 0.1042(15) 0.102(9) Uani 1 1 d . . . . .
H19A H 0.5705 0.3999 0.0993 0.153 Uiso 1 1 calc GR . . . .
H19B H 0.5182 0.3427 0.0681 0.153 Uiso 1 1 calc GR . . . .
H19C H 0.6275 0.3425 0.0806 0.153 Uiso 1 1 calc GR . . . .
C6A C 0.8825(17) 0.6706(8) 0.5296(19) 0.0676(17) Uani 0.75(3) 1 d D U . F 2
H6AA H 0.8599 0.6814 0.4684 0.101 Uiso 0.75(3) 1 calc GR . . F 2
H6AB H 0.9490 0.6768 0.5334 0.101 Uiso 0.75(3) 1 calc GR . . F 2
H6AC H 0.8521 0.6940 0.5760 0.101 Uiso 0.75(3) 1 calc GR . . F 2
O6 O 0.7651(9) 0.4091(5) 0.5886(7) 0.061(3) Uani 1 1 d D . . . .
C15B C 0.304(4) 0.265(4) 0.6059(18) 0.079(5) Uani 0.25 1 d D U . D 2
H15A H 0.2391 0.2549 0.5996 0.119 Uiso 0.25 1 calc GR . . D 2
H15B H 0.3107 0.3017 0.6369 0.119 Uiso 0.25 1 calc GR . . D 2
H15C H 0.3356 0.2350 0.6423 0.119 Uiso 0.25 1 calc GR . . D 2
C5A C 0.9460(12) 0.5664(10) 0.557(2) 0.0678(11) Uani 0.75(3) 1 d D U . F 2
H5AA H 0.9977 0.5880 0.5828 0.102 Uiso 0.75(3) 1 calc GR . . F 2
H5AB H 0.9625 0.5518 0.4960 0.102 Uiso 0.75(3) 1 calc GR . . F 2
H5AC H 0.9312 0.5343 0.5971 0.102 Uiso 0.75(3) 1 calc GR . . F 2
C8A C 0.8003(15) 0.3118(7) 0.6341(19) 0.090(4) Uani 0.9 1 d D U . C 1
H8AA H 0.7376 0.3029 0.6133 0.135 Uiso 0.9 1 calc GR . . C 1
H8AB H 0.8080 0.3006 0.6985 0.135 Uiso 0.9 1 calc GR . . C 1
H8AC H 0.8442 0.2907 0.5965 0.135 Uiso 0.9 1 calc GR U . C 1
C4A C 0.8613(13) 0.6064(6) 0.5471(19) 0.0674(15) Uani 0.75(3) 1 d D U . F 2
C14B C 0.307(4) 0.235(2) 0.430(2) 0.077(5) Uani 0.25 1 d D U . D 2
H14A H 0.2395 0.2369 0.4308 0.116 Uiso 0.25 1 calc GR . . D 2
H14B H 0.3257 0.1944 0.4337 0.116 Uiso 0.25 1 calc GR . . D 2
H14C H 0.3288 0.2511 0.3721 0.116 Uiso 0.25 1 calc GR . . D 2
C9A C 0.9025(12) 0.3956(10) 0.6701(17) 0.090(4) Uani 0.9 1 d D U . C 1
H9AA H 0.9291 0.3651 0.7083 0.136 Uiso 0.9 1 calc GR . . C 1
H9AB H 0.8881 0.4287 0.7087 0.136 Uiso 0.9 1 calc GR . . C 1
H9AC H 0.9466 0.4070 0.6233 0.136 Uiso 0.9 1 calc GR . . C 1
C1A C 0.685(2) 0.5032(18) 0.1326(19) 0.041(2) Uani 0.4 1 d D U . G 2
C2A C 0.772(2) 0.4638(17) 0.128(3) 0.041(2) Uani 0.4 1 d . U . G 2
H2AA H 0.7723 0.4432 0.0698 0.062 Uiso 0.4 1 calc GR . . G 2
H2AB H 0.7706 0.4361 0.1790 0.062 Uiso 0.4 1 calc GR . . G 2
H2AC H 0.8274 0.4874 0.1339 0.062 Uiso 0.4 1 calc GR . . G 2
C3A C 0.659(3) 0.540(2) 0.059(3) 0.041(2) Uani 0.4 1 d . U . G 2
H3AA H 0.6881 0.5776 0.0677 0.062 Uiso 0.4 1 calc GR . . G 2
H3AB H 0.5917 0.5450 0.0586 0.062 Uiso 0.4 1 calc GR . . G 2
H3AC H 0.6779 0.5235 0.0009 0.062 Uiso 0.4 1 calc GR . . G 2
C11A C 0.561(2) 0.2531(10) 0.733(4) 0.12(2) Uani 0.55 1 d D U . E 2
H11A H 0.5964 0.2562 0.6762 0.185 Uiso 0.55 1 calc GR . . E 2
H11B H 0.5264 0.2169 0.7319 0.185 Uiso 0.55 1 calc GR . . E 2
H11C H 0.6024 0.2538 0.7859 0.185 Uiso 0.55 1 calc GR . . E 2
I4A I 0.1692(2) 0.39381(12) 0.72371(19) 0.0565(7) Uani 0.76 1 d . . . H 1
I3B I 0.3379(9) 0.3369(5) 0.1754(8) 0.047(3) Uani 0.1 1 d . . . I 2
O2B O 0.6379(15) 0.5032(12) 0.2063(14) 0.0413(18) Uani 0.4 1 d D U . G 2
C4B C 0.876(3) 0.6054(11) 0.559(2) 0.0674(15) Uani 0.25(3) 1 d D U . F 1
C6B C 0.922(3) 0.6595(14) 0.518(4) 0.068(2) Uani 0.25(3) 1 d D U . F 1
H6BA H 0.8983 0.6658 0.4559 0.101 Uiso 0.25(3) 1 calc GR . . F 1
H6BB H 0.9884 0.6539 0.5170 0.101 Uiso 0.25(3) 1 calc GR . . F 1
H6BC H 0.9076 0.6928 0.5566 0.101 Uiso 0.25(3) 1 calc GR . . F 1
C5B C 0.942(3) 0.570(2) 0.622(3) 0.0678(11) Uani 0.25(3) 1 d D U . F 1
H5BA H 1.0015 0.5894 0.6256 0.102 Uiso 0.25(3) 1 calc R . . F 1
H5BB H 0.9160 0.5669 0.6833 0.102 Uiso 0.25(3) 1 calc R . . F 1
H5BC H 0.9498 0.5317 0.5957 0.102 Uiso 0.25(3) 1 calc R . . F 1
C7B C 0.8279(17) 0.3804(9) 0.621(3) 0.089(4) Uani 0.1 1 d D U . C 2
C9B C 0.871(4) 0.4327(10) 0.582(4) 0.089(4) Uani 0.1 1 d D U . C 2
C8B C 0.889(2) 0.3294(10) 0.627(7) 0.090(4) Uani 0.1 1 d D U . C 2
H8BA H 0.9332 0.3346 0.6775 0.135 Uiso 0.1 1 calc R . . C 2
H8BB H 0.8517 0.2952 0.6387 0.135 Uiso 0.1 1 calc R . . C 2
H8BC H 0.9216 0.3247 0.5692 0.135 Uiso 0.1 1 calc R . . C 2
C12B C 0.451(3) 0.313(3) 0.8346(17) 0.087(5) Uani 0.45 1 d D U . E 1
H12A H 0.4171 0.3496 0.8344 0.131 Uiso 0.45 1 calc GR . . E 1
H12B H 0.4981 0.3142 0.8834 0.131 Uiso 0.45 1 calc GR . . E 1
H12C H 0.4086 0.2816 0.8455 0.131 Uiso 0.45 1 calc GR . . E 1
C12A C 0.423(2) 0.319(2) 0.812(2) 0.087(5) Uani 0.55 1 d D U . E 2
H12D H 0.4538 0.3415 0.8603 0.131 Uiso 0.55 1 calc GR . . E 2
H12E H 0.3972 0.2844 0.8376 0.131 Uiso 0.55 1 calc GR . . E 2
H12F H 0.3743 0.3425 0.7835 0.131 Uiso 0.55 1 calc GR . . E 2
C10B C 0.4973(16) 0.3051(9) 0.7415(19) 0.087(5) Uani 0.45 1 d D U . E 1
C11B C 0.556(2) 0.2528(10) 0.768(4) 0.071(8) Uani 0.45 1 d D U . E 1
H11D H 0.5217 0.2177 0.7528 0.107 Uiso 0.45 1 calc GR . . E 1
H11E H 0.5699 0.2538 0.8335 0.107 Uiso 0.45 1 calc GR . . E 1
H11F H 0.6130 0.2535 0.7330 0.107 Uiso 0.45 1 calc GR . . E 1
C17 C 0.6811(18) 0.2084(9) 0.4498(15) 0.086(7) Uani 1 1 d . U . . .
H17A H 0.6498 0.1834 0.4052 0.130 Uiso 1 1 calc GR . . . .
H17B H 0.6929 0.1870 0.5067 0.130 Uiso 1 1 calc GR U . . .
H17C H 0.7395 0.2214 0.4244 0.130 Uiso 1 1 calc GR . . . .
C16 C 0.6237(19) 0.2576(9) 0.469(2) 0.103(9) Uani 1 1 d . U . . .
N1 N 0.5828(13) 0.3005(6) 0.4851(13) 0.078(5) Uani 1 1 d . U . . .
C15A C 0.310(2) 0.2326(11) 0.5755(15) 0.079(5) Uani 0.75 1 d D U . D 1
H15D H 0.3583 0.2112 0.6080 0.119 Uiso 0.75 1 calc GR . . D 1
H15E H 0.2643 0.2058 0.5506 0.119 Uiso 0.75 1 calc GR . . D 1
H15F H 0.2803 0.2590 0.6183 0.119 Uiso 0.75 1 calc GR . . D 1
C13A C 0.3522(18) 0.2667(8) 0.4971(10) 0.075(4) Uani 0.75 1 d D U . D 1
C14A C 0.367(2) 0.2335(10) 0.4081(14) 0.077(5) Uani 0.75 1 d D U . D 1
H14D H 0.4138 0.2038 0.4185 0.116 Uiso 0.75 1 calc GR . . D 1
H14E H 0.3881 0.2598 0.3603 0.116 Uiso 0.75 1 calc GR . . D 1
H14F H 0.3095 0.2155 0.3883 0.116 Uiso 0.75 1 calc GR . . D 1
I2 I 0.68699(9) 0.40200(10) 0.86268(8) 0.0526(5) Uani 0.956(6) 1 d . U . J 1
I1 I 0.8181(5) 0.3412(3) 0.3428(6) 0.048(4) Uani 0.61(14) 1 d . U . K 1
O2A O 0.6923(16) 0.4665(12) 0.2459(17) 0.0413(18) Uani 0.4 1 d D U . G 1
H2AD H 0.6979 0.4845 0.1793 0.062 Uiso 0.4 1 d DGR . . G 1
H2AE H 0.7141 0.4236 0.2335 0.062 Uiso 0.4 1 d DGR . . G 1
O2C O 0.577(3) 0.564(2) 0.213(2) 0.0413(18) Uani 0.2 1 d D . . G 3
C1C C 0.601(4) 0.582(3) 0.134(2) 0.041(2) Uani 0.2 1 d D . . G 3
C2C C 0.620(5) 0.540(4) 0.062(6) 0.041(2) Uani 0.2 1 d . . . G 3
H2CA H 0.6136 0.5015 0.0864 0.062 Uiso 0.2 1 calc GR U . G 3
H2CB H 0.6821 0.5460 0.0393 0.062 Uiso 0.2 1 calc GR . . G 3
H2CC H 0.5757 0.5455 0.0107 0.062 Uiso 0.2 1 calc GR . . G 3
C3C C 0.619(5) 0.642(3) 0.117(5) 0.041(2) Uani 0.2 1 d . . . G 3
H3CA H 0.5720 0.6577 0.0758 0.062 Uiso 0.2 1 calc GR . . G 3
H3CB H 0.6796 0.6462 0.0896 0.062 Uiso 0.2 1 calc GR . . G 3
H3CC H 0.6180 0.6629 0.1758 0.062 Uiso 0.2 1 calc GR . . G 3
H13 H 0.387(17) 0.387(5) 0.380(18) 0.14(10) Uiso 1 1 d D . . . .
H12 H 0.346(10) 0.412(4) 0.625(10) 0.05(5) Uiso 1 1 d D . . . .
H11 H 0.598(14) 0.425(8) 0.697(8) 0.10(7) Uiso 1 1 d D . . . .
O15 O 0.4981(12) 0.1363(10) 0.5484(13) 0.069(3) Uani 0.700(17) 1 d . U . L 1
I2A I 0.678(2) 0.371(2) 0.850(2) 0.0527(8) Uani 0.044(6) 1 d . U . J 2
I1A I 0.8221(13) 0.3449(12) 0.3370(18) 0.084(8) Uani 0.39(14) 1 d . U . K 2
H10 H 0.651(9) 0.392(3) 0.438(9) 0.03(4) Uiso 1 1 d D . . . .
O15A O 0.518(2) 0.0752(16) 0.669(2) 0.0413(18) Uani 0.300(17) 1 d . U . L 2
H15I H 0.5558 0.0578 0.7062 0.062 Uiso 0.300(17) 1 d G U . L 2
H15J H 0.4721 0.0885 0.7002 0.062 Uiso 0.300(17) 1 d G U . L 2
H15G H 0.498(10) 0.185(7) 0.537(10) 0.04(4) Uiso 1 1 d . U . . .
H15H H 0.480(7) 0.098(4) 0.501(7) 0.00(2) Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 Sm3 3.5779(8) 3_666 ?
Sm1 Sm3 3.5626(8) . ?
Sm1 O12 2.396(8) 3_666 ?
Sm1 O10 2.370(8) . ?
Sm1 O11 2.397(8) 3_666 ?
Sm1 O14 2.5587(6) . ?
Sm1 O13 2.385(8) . ?
Sm1 O1 2.474(8) . ?
Sm1 O9 2.503(10) . ?
Sm1 O2B 2.33(2) . ?
Sm1 O2A 2.54(2) . ?
Sm1 O2C 2.60(4) . ?
Sm2 Sm3 3.6148(8) 3_666 ?
Sm2 Sm3 3.6180(8) . ?
Sm2 O12 2.418(8) 3_666 ?
Sm2 O10 2.396(8) . ?
Sm2 O11 2.419(8) . ?
Sm2 O14 2.6228(6) . ?
Sm2 O13 2.411(8) 3_666 ?
Sm2 O4 2.515(10) . ?
Sm2 O5 2.488(9) . ?
Sm2 O3 2.497(13) . ?
Sm2 O6 2.493(10) . ?
Sm3 Sm1 3.5778(8) 3_666 ?
Sm3 Sm2 3.6149(8) 3_666 ?
Sm3 O12 2.375(8) . ?
Sm3 O10 2.386(8) . ?
Sm3 O11 2.367(8) . ?
Sm3 O14 2.4898(6) . ?
Sm3 O13 2.382(8) . ?
Sm3 O7 2.445(11) . ?
Sm3 O8 2.412(10) . ?
Sm3 N1 2.550(14) . ?
Sm3 H13 2.6(2) . ?
Sm3 H12 2.56(15) . ?
O12 Sm1 2.396(8) 3_666 ?
O12 Sm2 2.418(8) 3_666 ?
O12 H12 0.927(15) . ?
O10 H10 0.83(5) . ?
O11 Sm1 2.397(8) 3_666 ?
O11 H11 0.930(10) . ?
O14 Sm1 2.5587(6) 3_666 ?
O14 Sm2 2.6228(6) 3_666 ?
O14 Sm3 2.4899(6) 3_666 ?
O13 Sm2 2.411(8) 3_666 ?
O13 H13 0.93(2) . ?
O4 C4A 1.18(2) . ?
O4 C4B 1.39(4) . ?
O5 H5A 0.9077 . ?
O5 H5B 0.9132 . ?
O3 H3A 0.9060 . ?
O3 H3B 0.9064 . ?
O1 H1A 0.9430 . ?
O1 H1B 0.9403 . ?
O9 C18 1.214(17) . ?
O7 C10A 1.17(3) . ?
O7 C10B 1.19(3) . ?
O8 C13B 1.189(18) . ?
O8 C13A 1.189(18) . ?
C7A O6 1.199(18) . ?
C7A C8A 1.457(15) . ?
C7A C9A 1.457(15) . ?
C18 C20 1.44(2) . ?
C18 C19 1.47(2) . ?
C13B C15B 1.497(16) . ?
C13B C14B 1.497(16) . ?
C10A C11A 1.502(16) . ?
C10A C12A 1.502(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C6A C4A 1.519(15) . ?
O6 C7B 1.199(18) . ?
C15B H15A 0.9600 . ?
C15B H15B 0.9600 . ?
C15B H15C 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C5A C4A 1.519(15) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C14B H14A 0.9600 . ?
C14B H14B 0.9600 . ?
C14B H14C 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C1A C2A 1.54(5) . ?
C1A C3A 1.39(5) . ?
C1A O2B 1.25(3) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C4B C6B 1.519(15) . ?
C4B C5B 1.519(15) . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?
C5B H5BC 0.9600 . ?
C7B C9B 1.457(15) . ?
C7B C8B 1.457(15) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C12B H12A 0.9600 . ?
C12B H12B 0.9600 . ?
C12B H12C 0.9600 . ?
C12B C10B 1.502(16) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C10B C11B 1.502(16) . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C16 1.42(3) . ?
C16 N1 1.17(2) . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C15A C13A 1.497(16) . ?
C13A C14A 1.497(16) . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
O2A H2AD 1.0411 . ?
O2A H2AE 1.0437 . ?
O2C C1C 1.25(3) . ?
C1C C2C 1.43(10) . ?
C1C C3C 1.41(10) . ?
C2C H2CA 0.9600 . ?
C2C H2CB 0.9600 . ?
C2C H2CC 0.9600 . ?
C3C H3CA 0.9600 . ?
C3C H3CB 0.9600 . ?
C3C H3CC 0.9600 . ?
O15 H15G 1.14(15) . ?
O15 H15H 1.13(10) . ?
O15A H15I 0.8499 . ?
O15A H15J 0.8496 . ?

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
Sm3 Sm1 Sm3 88.436(19) . 3_666 ?
O12 Sm1 Sm3 41.21(19) 3_666 3_666 ?
O12 Sm1 Sm3 97.95(19) 3_666 . ?
O12 Sm1 O11 79.4(3) 3_666 3_666 ?
O12 Sm1 O14 64.56(19) 3_666 . ?
O12 Sm1 O1 136.5(3) 3_666 . ?
O12 Sm1 O9 138.6(3) 3_666 . ?
O12 Sm1 O2A 78.4(6) 3_666 . ?
O12 Sm1 O2C 68.3(9) 3_666 . ?
O10 Sm1 Sm3 41.67(19) . . ?
O10 Sm1 Sm3 97.24(19) . 3_666 ?
O10 Sm1 O12 78.4(3) . 3_666 ?
O10 Sm1 O11 128.7(3) . 3_666 ?
O10 Sm1 O14 64.41(19) . . ?
O10 Sm1 O13 80.7(3) . . ?
O10 Sm1 O1 143.2(3) . . ?
O10 Sm1 O9 72.5(3) . . ?
O10 Sm1 O2A 77.9(6) . . ?
O10 Sm1 O2C 134.7(10) . . ?
O11 Sm1 Sm3 41.01(19) 3_666 3_666 ?
O11 Sm1 Sm3 97.76(19) 3_666 . ?
O11 Sm1 O14 64.31(18) 3_666 . ?
O11 Sm1 O1 78.4(3) 3_666 . ?
O11 Sm1 O9 142.0(3) 3_666 . ?
O11 Sm1 O2A 140.2(7) 3_666 . ?
O11 Sm1 O2C 74.9(10) 3_666 . ?
O14 Sm1 Sm3 44.099(13) . 3_666 ?
O14 Sm1 Sm3 44.337(13) . . ?
O14 Sm1 O2C 121.5(9) . . ?
O13 Sm1 Sm3 97.6(2) . 3_666 ?
O13 Sm1 Sm3 41.62(19) . . ?
O13 Sm1 O12 129.2(3) . 3_666 ?
O13 Sm1 O11 78.8(3) . 3_666 ?
O13 Sm1 O14 64.69(19) . . ?
O13 Sm1 O1 81.7(3) . . ?
O13 Sm1 O9 74.2(4) . . ?
O13 Sm1 O2A 140.0(6) . . ?
O13 Sm1 O2C 144.5(10) . . ?
O1 Sm1 Sm3 117.0(2) . 3_666 ?
O1 Sm1 Sm3 121.7(2) . . ?
O1 Sm1 O14 133.1(2) . . ?
O1 Sm1 O9 71.7(3) . . ?
O1 Sm1 O2A 96.0(6) . . ?
O1 Sm1 O2C 70.1(9) . . ?
O9 Sm1 Sm3 79.3(3) . . ?
O9 Sm1 Sm3 167.6(3) . 3_666 ?
O9 Sm1 O14 123.6(3) . . ?
O9 Sm1 O2A 67.3(6) . . ?
O9 Sm1 O2C 114.5(9) . . ?
O2B Sm1 Sm3 108.6(6) . 3_666 ?
O2B Sm1 Sm3 147.5(6) . . ?
O2B Sm1 O12 79.6(6) . 3_666 ?
O2B Sm1 O10 107.2(6) . . ?
O2B Sm1 O11 113.3(7) . 3_666 ?
O2B Sm1 O14 144.1(6) . . ?
O2B Sm1 O13 151.1(6) . . ?
O2B Sm1 O1 75.7(6) . . ?
O2B Sm1 O9 81.6(7) . . ?
O2A Sm1 Sm3 117.7(6) . . ?
O2A Sm1 Sm3 118.2(6) . 3_666 ?
O2A Sm1 O14 130.9(6) . . ?
O2C Sm1 Sm3 165.2(8) . . ?
O2C Sm1 Sm3 77.6(9) . 3_666 ?
Sm3 Sm2 Sm1 58.896(16) 3_666 . ?
Sm3 Sm2 Sm1 58.592(16) . . ?
Sm3 Sm2 Sm3 87.021(18) 3_666 . ?
O12 Sm2 Sm1 40.26(19) 3_666 . ?
O12 Sm2 Sm3 40.61(18) 3_666 3_666 ?
O12 Sm2 Sm3 96.10(19) 3_666 . ?
O12 Sm2 O11 126.3(3) 3_666 . ?
O12 Sm2 O14 63.27(19) 3_666 . ?
O12 Sm2 O4 75.6(3) 3_666 . ?
O12 Sm2 O5 77.2(3) 3_666 . ?
O12 Sm2 O3 141.3(4) 3_666 . ?
O12 Sm2 O6 141.4(3) 3_666 . ?
O10 Sm2 Sm1 39.53(19) . . ?
O10 Sm2 Sm3 40.74(19) . . ?
O10 Sm2 Sm3 95.79(19) . 3_666 ?
O10 Sm2 O12 77.5(3) . 3_666 ?
O10 Sm2 O11 78.7(3) . . ?
O10 Sm2 O14 63.06(19) . . ?
O10 Sm2 O13 126.4(3) . 3_666 ?
O10 Sm2 O4 141.1(3) . . ?
O10 Sm2 O5 76.6(3) . . ?
O10 Sm2 O3 140.7(4) . . ?
O10 Sm2 O6 74.1(3) . . ?
O11 Sm2 Sm1 96.59(19) . . ?
O11 Sm2 Sm3 40.36(19) . . ?
O11 Sm2 Sm3 95.99(19) . 3_666 ?
O11 Sm2 O14 63.02(19) . . ?
O11 Sm2 O4 140.2(3) . . ?
O11 Sm2 O5 140.5(3) . . ?
O11 Sm2 O3 78.5(4) . . ?
O11 Sm2 O6 72.7(4) . . ?
O14 Sm2 Sm1 44.321(13) . . ?
O14 Sm2 Sm3 43.486(13) . . ?
O14 Sm2 Sm3 43.535(13) . 3_666 ?
O13 Sm2 Sm1 97.20(19) 3_666 . ?
O13 Sm2 Sm3 40.75(19) 3_666 3_666 ?
O13 Sm2 Sm3 96.10(19) 3_666 . ?
O13 Sm2 O12 78.9(3) 3_666 3_666 ?
O13 Sm2 O11 77.8(3) 3_666 . ?
O13 Sm2 O14 63.33(19) 3_666 . ?
O13 Sm2 O4 74.7(3) 3_666 . ?
O13 Sm2 O5 141.6(3) 3_666 . ?
O13 Sm2 O3 78.7(3) 3_666 . ?
O13 Sm2 O6 139.5(3) 3_666 . ?
O4 Sm2 Sm1 114.9(2) . . ?
O4 Sm2 Sm3 81.5(2) . 3_666 ?
O4 Sm2 Sm3 168.5(2) . . ?
O4 Sm2 O14 125.0(2) . . ?
O5 Sm2 Sm1 83.4(2) . . ?
O5 Sm2 Sm3 116.7(3) . 3_666 ?
O5 Sm2 Sm3 116.0(2) . . ?
O5 Sm2 O14 127.7(2) . . ?
O5 Sm2 O4 70.4(3) . . ?
O5 Sm2 O3 102.4(4) . . ?
O5 Sm2 O6 71.2(4) . . ?
O3 Sm2 Sm1 174.2(3) . . ?
O3 Sm2 Sm3 117.3(3) . . ?
O3 Sm2 Sm3 118.1(3) . 3_666 ?
O3 Sm2 O14 129.9(3) . . ?
O3 Sm2 O4 68.3(4) . . ?
O6 Sm2 Sm1 113.0(3) . . ?
O6 Sm2 Sm3 165.9(3) . 3_666 ?
O6 Sm2 Sm3 78.9(3) . . ?
O6 Sm2 O14 122.4(3) . . ?
O6 Sm2 O4 112.6(4) . . ?
O6 Sm2 O3 68.7(4) . . ?
Sm1 Sm3 Sm1 91.564(19) . 3_666 ?
Sm1 Sm3 Sm2 61.255(17) 3_666 . ?
Sm1 Sm3 Sm2 61.427(17) . 3_666 ?
Sm1 Sm3 Sm2 61.214(16) 3_666 3_666 ?
Sm1 Sm3 Sm2 61.325(17) . . ?
Sm1 Sm3 H13 116(4) 3_666 . ?
Sm1 Sm3 H13 58(4) . . ?
Sm1 Sm3 H12 57(2) 3_666 . ?
Sm1 Sm3 H12 119(2) . . ?
Sm2 Sm3 Sm2 92.979(18) 3_666 . ?
Sm2 Sm3 H13 119(3) . . ?
Sm2 Sm3 H13 55(4) 3_666 . ?
Sm2 Sm3 H12 118(2) . . ?
Sm2 Sm3 H12 58(2) 3_666 . ?
O12 Sm3 Sm1 41.7(2) . 3_666 ?
O12 Sm3 Sm1 100.41(19) . . ?
O12 Sm3 Sm2 41.50(19) . 3_666 ?
O12 Sm3 Sm2 100.8(2) . . ?
O12 Sm3 O10 131.2(3) . . ?
O12 Sm3 O14 65.9(2) . . ?
O12 Sm3 O13 80.3(3) . . ?
O12 Sm3 O7 87.5(4) . . ?
O12 Sm3 O8 86.5(4) . . ?
O12 Sm3 N1 155.2(4) . . ?
O12 Sm3 H13 86(5) . . ?
O12 Sm3 H12 21.3(13) . . ?
O10 Sm3 Sm1 41.32(19) . . ?
O10 Sm3 Sm1 99.6(2) . 3_666 ?
O10 Sm3 Sm2 100.38(19) . 3_666 ?
O10 Sm3 Sm2 40.94(19) . . ?
O10 Sm3 O14 65.3(2) . . ?
O10 Sm3 O7 127.9(4) . . ?
O10 Sm3 O8 131.3(4) . . ?
O10 Sm3 N1 73.5(4) . . ?
O10 Sm3 H13 91(5) . . ?
O10 Sm3 H12 152.4(14) . . ?
O11 Sm3 Sm1 41.65(19) . 3_666 ?
O11 Sm3 Sm1 100.25(19) . . ?
O11 Sm3 Sm2 41.44(19) . . ?
O11 Sm3 Sm2 100.73(19) . 3_666 ?
O11 Sm3 O12 80.4(3) . . ?
O11 Sm3 O10 80.0(3) . . ?
O11 Sm3 O14 65.82(19) . . ?
O11 Sm3 O13 131.7(3) . . ?
O11 Sm3 O7 73.6(4) . . ?
O11 Sm3 O8 144.6(4) . . ?
O11 Sm3 N1 109.9(5) . . ?
O11 Sm3 H13 152(3) . . ?
O11 Sm3 H12 88(3) . . ?
O14 Sm3 Sm1 45.907(14) . . ?
O14 Sm3 Sm1 45.657(14) . 3_666 ?
O14 Sm3 Sm2 46.463(14) . . ?
O14 Sm3 Sm2 46.516(14) . 3_666 ?
O14 Sm3 N1 138.7(3) . . ?
O14 Sm3 H13 86(2) . . ?
O14 Sm3 H12 87.2(14) . . ?
O13 Sm3 Sm1 41.67(19) . . ?
O13 Sm3 Sm1 100.0(2) . 3_666 ?
O13 Sm3 Sm2 100.7(2) . . ?
O13 Sm3 Sm2 41.4(2) . 3_666 ?
O13 Sm3 O10 80.4(3) . . ?
O13 Sm3 O14 65.8(2) . . ?
O13 Sm3 O7 148.4(4) . . ?
O13 Sm3 O8 77.2(4) . . ?
O13 Sm3 N1 106.0(5) . . ?
O13 Sm3 H13 21(2) . . ?
O13 Sm3 H12 90(3) . . ?
O7 Sm3 Sm1 89.5(4) . 3_666 ?
O7 Sm3 Sm1 169.2(3) . . ?
O7 Sm3 Sm2 127.9(4) . 3_666 ?
O7 Sm3 Sm2 110.2(3) . . ?
O7 Sm3 O14 134.2(3) . . ?
O7 Sm3 N1 74.6(6) . . ?
O7 Sm3 H13 130(3) . . ?
O7 Sm3 H12 70(2) . . ?
O8 Sm3 Sm1 126.6(4) . 3_666 ?
O8 Sm3 Sm1 114.5(3) . . ?
O8 Sm3 Sm2 90.4(3) . 3_666 ?
O8 Sm3 Sm2 172.0(4) . . ?
O8 Sm3 O14 136.4(3) . . ?
O8 Sm3 O7 73.0(4) . . ?
O8 Sm3 N1 72.1(5) . . ?
O8 Sm3 H13 57(3) . . ?
O8 Sm3 H12 70(3) . . ?
N1 Sm3 Sm1 99.8(4) . . ?
N1 Sm3 Sm1 151.2(5) . 3_666 ?
N1 Sm3 Sm2 101.4(4) . . ?
N1 Sm3 Sm2 146.8(5) . 3_666 ?
N1 Sm3 H13 92(5) . . ?
N1 Sm3 H12 134.1(14) . . ?
H13 Sm3 H12 88(7) . . ?
Sm1 O12 Sm2 99.0(3) 3_666 3_666 ?
Sm1 O12 H12 127(10) 3_666 . ?
Sm2 O12 H12 132(10) 3_666 . ?
Sm3 O12 Sm1 97.1(3) . 3_666 ?
Sm3 O12 Sm2 97.9(3) . 3_666 ?
Sm3 O12 H12 90(10) . . ?
Sm1 O10 Sm2 100.4(3) . . ?
Sm1 O10 Sm3 97.0(3) . . ?
Sm1 O10 H10 135(9) . . ?
Sm2 O10 H10 119(10) . . ?
Sm3 O10 Sm2 98.3(3) . . ?
Sm3 O10 H10 97(10) . . ?
Sm1 O11 Sm2 99.1(3) 3_666 . ?
Sm1 O11 H11 115(10) 3_666 . ?
Sm2 O11 H11 125(10) . . ?
Sm3 O11 Sm1 97.3(3) . 3_666 ?
Sm3 O11 Sm2 98.2(3) . . ?
Sm3 O11 H11 117(10) . . ?
Sm1 O14 Sm1 180.0 3_666 . ?
Sm1 O14 Sm2 89.939(19) 3_666 3_666 ?
Sm1 O14 Sm2 90.061(19) . 3_666 ?
Sm1 O14 Sm2 90.060(19) 3_666 . ?
Sm1 O14 Sm2 89.940(19) . . ?
Sm2 O14 Sm2 180.0 . 3_666 ?
Sm3 O14 Sm1 90.243(19) . 3_666 ?
Sm3 O14 Sm1 90.245(19) 3_666 . ?
Sm3 O14 Sm1 89.756(19) 3_666 3_666 ?
Sm3 O14 Sm1 89.756(19) . . ?
Sm3 O14 Sm2 90.049(19) 3_666 3_666 ?
Sm3 O14 Sm2 89.951(19) . 3_666 ?
Sm3 O14 Sm2 90.051(19) . . ?
Sm3 O14 Sm2 89.949(19) 3_666 . ?
Sm3 O14 Sm3 180.0 . 3_666 ?
Sm1 O13 Sm2 99.7(3) . 3_666 ?
Sm1 O13 H13 136(10) . . ?
Sm2 O13 H13 121(10) 3_666 . ?
Sm3 O13 Sm1 96.7(3) . . ?
Sm3 O13 Sm2 97.9(3) . 3_666 ?
Sm3 O13 H13 94(10) . . ?
C4A O4 Sm2 146.2(10) . . ?
C4B O4 Sm2 141.2(12) . . ?
Sm2 O5 H5A 112.2 . . ?
Sm2 O5 H5B 116.6 . . ?
H5A O5 H5B 111.0 . . ?
Sm2 O3 H3A 127.5 . . ?
Sm2 O3 H3B 127.6 . . ?
H3A O3 H3B 104.9 . . ?
Sm1 O1 H1A 125.3 . . ?
Sm1 O1 H1B 125.8 . . ?
H1A O1 H1B 108.9 . . ?
C18 O9 Sm1 159.0(12) . . ?
C10A O7 Sm3 177.9(15) . . ?
C10B O7 Sm3 177.0(16) . . ?
C13B O8 Sm3 158(2) . . ?
C13A O8 Sm3 157.7(16) . . ?
O6 C7A C8A 126.0(16) . . ?
O6 C7A C9A 118.7(14) . . ?
C8A C7A C9A 115.1(16) . . ?
O9 C18 C20 126.0(16) . . ?
O9 C18 C19 118.2(18) . . ?
C20 C18 C19 115.6(17) . . ?
O8 C13B C15B 107(3) . . ?
O8 C13B C14B 124(2) . . ?
C14B C13B C15B 121(3) . . ?
O7 C10A C11A 111(3) . . ?
O7 C10A C12A 117(2) . . ?
C12A C10A C11A 131(3) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
C7A O6 Sm2 164.9(12) . . ?
C7B O6 Sm2 157.0(15) . . ?
C13B C15B H15A 109.5 . . ?
C13B C15B H15B 109.5 . . ?
C13B C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
O4 C4A C6A 120.6(16) . . ?
O4 C4A C5A 122.8(14) . . ?
C6A C4A C5A 115.8(18) . . ?
C13B C14B H14A 109.5 . . ?
C13B C14B H14B 109.5 . . ?
C13B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C3A C1A C2A 122(3) . . ?
O2B C1A C2A 118(3) . . ?
O2B C1A C3A 119(3) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C1A O2B Sm1 165(2) . . ?
O4 C4B C6B 124(3) . . ?
O4 C4B C5B 123(2) . . ?
C6B C4B C5B 113(3) . . ?
C4B C6B H6BA 109.5 . . ?
C4B C6B H6BB 109.5 . . ?
C4B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C4B C5B H5BA 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
C4B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
O6 C7B C9B 74(3) . . ?
O6 C7B C8B 155(5) . . ?
C9B C7B C8B 115.1(16) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C10B C12B H12A 109.5 . . ?
C10B C12B H12B 109.5 . . ?
C10B C12B H12C 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O7 C10B C12B 133(2) . . ?
O7 C10B C11B 129(3) . . ?
C12B C10B C11B 97(3) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
N1 C16 C17 175(3) . . ?
C16 N1 Sm3 177(2) . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
O8 C13A C15A 124.0(16) . . ?
O8 C13A C14A 119.9(17) . . ?
C15A C13A C14A 115.7(17) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
Sm1 O2A H2AD 116.8 . . ?
Sm1 O2A H2AE 117.2 . . ?
H2AD O2A H2AE 101.0 . . ?
C1C O2C Sm1 151(4) . . ?
O2C C1C C2C 119(6) . . ?
O2C C1C C3C 121(5) . . ?
C3C C1C C2C 119(5) . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C1C C3C H3CA 109.5 . . ?
C1C C3C H3CB 109.5 . . ?
C1C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
H15G O15 H15H 132(9) . . ?
H15I O15A H15J 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.013
_oxdiff_exptl_absorpt_empirical_full_min 0.539
