#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:07:14 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/93/7049339.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_7049339
loop_
_publ_author_name
'Willauer, Aurélien R'
'Toniolo, Davide'
'Fadaei-Tirani, Farzaneh'
'Yang, Yan'
'Laurent, Maron'
'Mazzanti, Marinella'
_publ_section_title
;
 Carbon dioxide reduction by dinuclear Yb(ii) and Sm(ii) complexes
 supported by siloxide ligands.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6100
_journal_page_last               6110
_journal_paper_doi               10.1039/c9dt00554d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C98 H216 O38 Si8 Sm4, 2[C6H14]'
_chemical_formula_sum            'C98 H216 O38 Si8 Sm4'
_chemical_formula_weight         2828.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-09-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-04 deposited with the CCDC.    2019-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.606(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.217(2)
_cell_length_b                   14.6315(7)
_cell_length_c                   30.140(2)
_cell_measurement_reflns_used    7665
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      71.7670
_cell_measurement_theta_min      3.2910
_cell_volume                     15088.6(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (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      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  32.00   1.00   10.00    --  -40.41  57.00  60.00  100
  2  ω   -103.00  -8.00   1.00   10.00    --  -40.41 -77.00 -90.00   95
  3  ω   -114.00 -13.00   1.00   10.00    --  -40.41 -57.00 150.00  101
  4  ω     27.00  54.00   1.00   10.00    --   40.41  38.00-180.00   27
  5  ω     24.00  81.00   1.00   10.00    --   40.41 -99.00  90.00   57
  6  ω     67.00 115.00   1.00   40.00    --  107.03-125.00-120.00   48
  7  ω     34.00 118.00   1.00   40.00    --  107.03-125.00   0.00   84
  8  ω     67.00 109.00   1.00   40.00    --  107.03 -94.00  30.00   42
  9  ω     85.00 113.00   1.00   40.00    --  107.03-125.00-180.00   28
 10  ω    115.00 171.00   1.00   40.00    --  107.03 125.00 120.00   56
 11  ω     32.00 114.00   1.00   40.00    --  107.03 -30.00-180.00   82
 12  ω    100.00 150.00   1.00   40.00    --  107.03 125.00 150.00   50
 13  ω     36.00 134.00   1.00   40.00    --  107.03 -61.00  30.00   98
 14  ω     81.00 165.00   1.00   40.00    --  107.03  45.00-150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0279455000
_diffrn_orient_matrix_UB_12      0.0283823000
_diffrn_orient_matrix_UB_13      0.0371993000
_diffrn_orient_matrix_UB_21      -0.0256549000
_diffrn_orient_matrix_UB_22      0.0519624000
_diffrn_orient_matrix_UB_23      -0.0340174000
_diffrn_orient_matrix_UB_31      -0.0243159000
_diffrn_orient_matrix_UB_32      -0.0871041000
_diffrn_orient_matrix_UB_33      -0.0081656000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37370
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.932
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.626
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       plate
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.069
_refine_diff_density_max         2.324
_refine_diff_density_min         -2.707
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         12866
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0729
_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)+(0.0861P)²+139.9905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9253
_reflns_number_total             12866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00554d2.cif
_cod_data_source_block           aw170
_cod_depositor_comments
'Adding full bibliography for 7049336--7049339.cif.'
_cod_original_cell_volume        15088.5(16)
_cod_database_code               7049339
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C98 H216 O38 Si8 Sm4'
_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.
;
_reflns_odcompleteness_completeness 95.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50A-C49 \\sim C51A-C49 \\sim C52A-C49 \\sim C50B-C49 \\sim C51B-C49 \\sim
C52B-C49
 with sigma of 0.02
 C50A-C51A \\sim C51A-C52A \\sim C52A-C50A \\sim C50B-C51B \\sim C51B-C52B
\\sim C52B-C50B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C49 \\sim C50A \\sim C50B \\sim C51A \\sim C51B \\sim C52A \\sim C52B: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C50B)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C51B)=Sof(H51D)=Sof(H51E)=
 Sof(H51F)=Sof(C52B)=Sof(H52D)=Sof(H52E)=Sof(H52F)=1-FVAR(1)
 Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C51A)=Sof(H51A)=Sof(H51B)=
 Sof(H51C)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(1)
5.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50A(H50A,H50B,H50C), C50B(H50D,H50E,H50F), C51A(H51A,
 H51B,H51C), C51B(H51D,H51E,H51F), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F),
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C)
;
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 4.938
_oxdiff_exptl_absorpt_empirical_full_min 0.180
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'
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 0.80822(2) 0.16296(3) 0.55055(2) 0.02105(15) Uani 1 1 d . . . . .
Sm2 Sm 0.63502(2) 0.26383(3) 0.54019(2) 0.02449(15) Uani 1 1 d . . . . .
Si1 Si 0.88484(7) 0.35101(15) 0.54721(9) 0.0287(6) Uani 1 1 d . . . . .
Si2 Si 0.81908(9) 0.04158(18) 0.65759(10) 0.0383(7) Uani 1 1 d . . . . .
Si3 Si 0.67500(8) 0.48851(15) 0.52410(10) 0.0305(6) Uani 1 1 d . . . . .
Si4 Si 0.55401(8) 0.2638(2) 0.62169(11) 0.0399(7) Uani 1 1 d . . . . .
O1 O 0.86014(17) 0.2565(4) 0.5408(2) 0.0261(15) Uani 1 1 d . . . . .
O1A O 0.74971(19) 0.2213(4) 0.5698(2) 0.0338(16) Uani 1 1 d . . . . .
O2 O 0.86581(19) 0.4333(4) 0.5748(2) 0.0346(17) Uani 1 1 d . . . . .
O2A O 0.70505(16) 0.2606(4) 0.5192(2) 0.0298(16) Uani 1 1 d . . . . .
O3 O 0.88488(19) 0.3826(4) 0.4939(2) 0.0311(16) Uani 1 1 d . . . . .
O3A O 0.68621(19) 0.2250(5) 0.5863(2) 0.0374(17) Uani 1 1 d . . . . .
O4 O 0.9291(2) 0.3367(4) 0.5658(2) 0.0396(18) Uani 1 1 d . . . . .
O21 O 0.81994(18) 0.1028(4) 0.6145(2) 0.0290(15) Uani 1 1 d . . . . .
O22 O 0.8637(2) 0.0311(5) 0.6806(3) 0.053(2) Uani 1 1 d . . . . .
O23 O 0.8079(2) -0.0618(4) 0.6427(2) 0.0431(19) Uani 1 1 d . . . . .
O24 O 0.7940(2) 0.0825(5) 0.6979(3) 0.051(2) Uani 1 1 d . . . . .
O41 O 0.64988(18) 0.4013(4) 0.5083(2) 0.0301(15) Uani 1 1 d . . . . .
O42 O 0.6948(2) 0.4777(4) 0.5725(2) 0.0379(17) Uani 1 1 d . . . . .
O43 O 0.71178(18) 0.4790(4) 0.4877(2) 0.0275(15) Uani 1 1 d . . . . .
O44 O 0.6536(2) 0.5857(4) 0.5216(2) 0.0385(18) Uani 1 1 d . . . . .
O61 O 0.58753(18) 0.2790(4) 0.5858(2) 0.0320(16) Uani 1 1 d . . . . .
O62 O 0.5384(2) 0.3596(5) 0.6424(3) 0.053(2) Uani 1 1 d . . . . .
O63 O 0.5186(2) 0.2050(5) 0.5986(3) 0.049(2) Uani 1 1 d . . . . .
O64 O 0.5690(2) 0.2015(5) 0.6642(3) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.8548(3) 0.4432(6) 0.6207(4) 0.037(3) Uani 1 1 d . . . . .
C1A C 0.7142(3) 0.2362(5) 0.5590(3) 0.021(2) Uani 1 1 d . . . . .
C2 C 0.8249(3) 0.3715(7) 0.6317(4) 0.045(3) Uani 1 1 d . . . . .
H2A H 0.802185 0.378284 0.611948 0.067 Uiso 1 1 calc GR . . . .
H2B H 0.816811 0.378927 0.662557 0.067 Uiso 1 1 calc GR . . . .
H2C H 0.836382 0.310716 0.627732 0.067 Uiso 1 1 calc GR . . . .
C3 C 0.8375(4) 0.5391(7) 0.6239(4) 0.057(3) Uani 1 1 d . . . . .
H3A H 0.857028 0.584006 0.614497 0.086 Uiso 1 1 calc GR . . . .
H3B H 0.830086 0.551438 0.654594 0.086 Uiso 1 1 calc GR . . . .
H3C H 0.814390 0.543479 0.604537 0.086 Uiso 1 1 calc GR . . . .
C4 C 0.8903(3) 0.4330(8) 0.6516(4) 0.051(3) Uani 1 1 d . . . . .
H4A H 0.901884 0.372312 0.647708 0.076 Uiso 1 1 calc GR . . . .
H4B H 0.882141 0.440424 0.682452 0.076 Uiso 1 1 calc GR . . . .
H4C H 0.909729 0.479915 0.644431 0.076 Uiso 1 1 calc GR . . . .
C5 C 0.9013(3) 0.4651(7) 0.4725(4) 0.043(3) Uani 1 1 d . . . . .
C6 C 0.8831(3) 0.5503(6) 0.4909(4) 0.048(3) Uani 1 1 d . . . . .
H6A H 0.854905 0.549634 0.484936 0.072 Uiso 1 1 calc GR . . . .
H6B H 0.894772 0.604055 0.476865 0.072 Uiso 1 1 calc GR . . . .
H6C H 0.887802 0.552903 0.523042 0.072 Uiso 1 1 calc GR . . . .
C7 C 0.8916(4) 0.4547(7) 0.4240(4) 0.049(3) Uani 1 1 d . . . . .
H7A H 0.904726 0.400223 0.412365 0.074 Uiso 1 1 calc GR . . . .
H7B H 0.900633 0.508788 0.407833 0.074 Uiso 1 1 calc GR . . . .
H7C H 0.863315 0.448212 0.420027 0.074 Uiso 1 1 calc GR . . . .
C8 C 0.9462(4) 0.4643(8) 0.4810(5) 0.062(4) Uani 1 1 d . . . . .
H8A H 0.951475 0.461385 0.513002 0.093 Uiso 1 1 calc GR . . . .
H8B H 0.957766 0.520171 0.468875 0.093 Uiso 1 1 calc GR . . . .
H8C H 0.957727 0.410904 0.466512 0.093 Uiso 1 1 calc GR . . . .
C9 C 0.9565(3) 0.2605(6) 0.5638(4) 0.038(3) Uani 1 1 d . . . . .
C10 C 0.9513(3) 0.2057(8) 0.5213(4) 0.051(3) Uani 1 1 d . . . . .
H10A H 0.924916 0.179512 0.520315 0.076 Uiso 1 1 calc GR . . . .
H10B H 0.970634 0.156425 0.520629 0.076 Uiso 1 1 calc GR . . . .
H10C H 0.954874 0.245911 0.495701 0.076 Uiso 1 1 calc GR . . . .
C11 C 0.9967(4) 0.3020(9) 0.5652(5) 0.065(4) Uani 1 1 d . . . . .
H11A H 0.999629 0.344131 0.540144 0.097 Uiso 1 1 calc GR . . . .
H11B H 1.016351 0.253461 0.563182 0.097 Uiso 1 1 calc GR . . . .
H11C H 1.000377 0.335478 0.593077 0.097 Uiso 1 1 calc GR . . . .
C12 C 0.9485(4) 0.1996(9) 0.6037(4) 0.056(3) Uani 1 1 d . . . . .
H12A H 0.950733 0.235726 0.630983 0.084 Uiso 1 1 calc GR . . . .
H12B H 0.967571 0.149632 0.604594 0.084 Uiso 1 1 calc GR . . . .
H12C H 0.922067 0.174228 0.601159 0.084 Uiso 1 1 calc GR . . . .
C21 C 0.8831(3) 0.0878(8) 0.7111(4) 0.048(3) Uani 1 1 d . . . . .
C22 C 0.8783(4) 0.1872(8) 0.7018(4) 0.054(3) Uani 1 1 d . . . . .
H22A H 0.883105 0.198869 0.670345 0.081 Uiso 1 1 calc GR . . . .
H22B H 0.897075 0.222008 0.719926 0.081 Uiso 1 1 calc GR . . . .
H22C H 0.851691 0.206017 0.709153 0.081 Uiso 1 1 calc GR . . . .
C23 C 0.9271(4) 0.0606(10) 0.7084(5) 0.070(4) Uani 1 1 d . . . . .
H23A H 0.930792 -0.000439 0.721234 0.104 Uiso 1 1 calc GR . . . .
H23B H 0.942947 0.104910 0.725041 0.104 Uiso 1 1 calc GR . . . .
H23C H 0.935159 0.060066 0.677332 0.104 Uiso 1 1 calc GR . . . .
C24 C 0.8710(4) 0.0629(10) 0.7590(4) 0.066(4) Uani 1 1 d . . . . .
H24A H 0.843487 0.078833 0.763270 0.098 Uiso 1 1 calc GR . . . .
H24B H 0.887272 0.097029 0.780247 0.098 Uiso 1 1 calc GR . . . .
H24C H 0.874626 -0.002781 0.763802 0.098 Uiso 1 1 calc GR . . . .
C25 C 0.8080(4) -0.1472(7) 0.6664(4) 0.052(3) Uani 1 1 d . . . . .
C26 C 0.8488(4) -0.1888(8) 0.6627(5) 0.064(4) Uani 1 1 d . . . . .
H26A H 0.855157 -0.197519 0.631302 0.096 Uiso 1 1 calc GR . . . .
H26B H 0.849525 -0.247873 0.677934 0.096 Uiso 1 1 calc GR . . . .
H26C H 0.868028 -0.147487 0.676355 0.096 Uiso 1 1 calc GR . . . .
C27 C 0.7972(4) -0.1352(8) 0.7144(4) 0.060(4) Uani 1 1 d . . . . .
H27A H 0.817239 -0.098278 0.729504 0.090 Uiso 1 1 calc GR . . . .
H27B H 0.795573 -0.195206 0.728733 0.090 Uiso 1 1 calc GR . . . .
H27C H 0.771888 -0.104271 0.716298 0.090 Uiso 1 1 calc GR . . . .
C28 C 0.7783(5) -0.2069(9) 0.6416(5) 0.074(4) Uani 1 1 d . . . . .
H28A H 0.752042 -0.181051 0.645019 0.110 Uiso 1 1 calc GR . . . .
H28B H 0.778886 -0.268898 0.653827 0.110 Uiso 1 1 calc GR . . . .
H28C H 0.784828 -0.208856 0.610032 0.110 Uiso 1 1 calc GR . . . .
C29 C 0.7537(4) 0.1185(8) 0.7015(4) 0.049(3) Uani 1 1 d . . . . .
C30 C 0.7429(4) 0.1016(9) 0.7491(4) 0.059(3) Uani 1 1 d . . . . .
H30A H 0.741160 0.035673 0.754457 0.089 Uiso 1 1 calc GR . . . .
H30B H 0.717649 0.130204 0.755187 0.089 Uiso 1 1 calc GR . . . .
H30C H 0.762982 0.127990 0.768762 0.089 Uiso 1 1 calc GR . . . .
C31 C 0.7274(4) 0.0712(9) 0.6696(5) 0.069(4) Uani 1 1 d . . . . .
H31A H 0.737094 0.079979 0.639418 0.103 Uiso 1 1 calc GR . . . .
H31B H 0.701019 0.096590 0.671805 0.103 Uiso 1 1 calc GR . . . .
H31C H 0.726785 0.005753 0.676495 0.103 Uiso 1 1 calc GR . . . .
C32 C 0.7562(4) 0.2175(9) 0.6907(4) 0.063(4) Uani 1 1 d . . . . .
H32A H 0.775454 0.246821 0.710397 0.095 Uiso 1 1 calc GR . . . .
H32B H 0.730575 0.245991 0.694906 0.095 Uiso 1 1 calc GR . . . .
H32C H 0.764191 0.224957 0.659832 0.095 Uiso 1 1 calc GR . . . .
C41 C 0.6855(4) 0.5077(8) 0.6162(4) 0.046(3) Uani 1 1 d . . . . .
C42 C 0.6412(4) 0.5040(8) 0.6219(4) 0.055(3) Uani 1 1 d . . . . .
H42A H 0.628666 0.545712 0.600677 0.083 Uiso 1 1 calc GR . . . .
H42B H 0.634626 0.522339 0.652176 0.083 Uiso 1 1 calc GR . . . .
H42C H 0.631967 0.441551 0.616478 0.083 Uiso 1 1 calc GR . . . .
C43 C 0.7055(3) 0.4398(9) 0.6472(4) 0.052(3) Uani 1 1 d . . . . .
H43A H 0.695580 0.378198 0.641127 0.077 Uiso 1 1 calc GR . . . .
H43B H 0.700001 0.456241 0.678041 0.077 Uiso 1 1 calc GR . . . .
H43C H 0.733761 0.441352 0.642416 0.077 Uiso 1 1 calc GR . . . .
C44 C 0.7006(4) 0.6043(8) 0.6229(5) 0.066(4) Uani 1 1 d . . . . .
H44A H 0.728682 0.606014 0.616973 0.098 Uiso 1 1 calc GR . . . .
H44B H 0.695900 0.623541 0.653483 0.098 Uiso 1 1 calc GR . . . .
H44C H 0.686899 0.645700 0.602393 0.098 Uiso 1 1 calc GR . . . .
C45 C 0.7514(3) 0.5223(6) 0.4895(4) 0.035(3) Uani 1 1 d . . . . .
C46 C 0.7758(3) 0.4642(7) 0.5211(4) 0.046(3) Uani 1 1 d . . . . .
H46A H 0.764029 0.465398 0.550669 0.069 Uiso 1 1 calc GR . . . .
H46B H 0.802380 0.488720 0.522923 0.069 Uiso 1 1 calc GR . . . .
H46C H 0.776546 0.401164 0.510261 0.069 Uiso 1 1 calc GR . . . .
C47 C 0.7655(3) 0.5180(7) 0.4421(4) 0.039(3) Uani 1 1 d . . . . .
H47A H 0.770204 0.454161 0.433836 0.058 Uiso 1 1 calc GR . . . .
H47B H 0.789909 0.552721 0.439516 0.058 Uiso 1 1 calc GR . . . .
H47C H 0.745678 0.544320 0.422207 0.058 Uiso 1 1 calc GR . . . .
C48 C 0.7472(3) 0.6195(7) 0.5047(4) 0.050(3) Uani 1 1 d . . . . .
H48A H 0.730928 0.653277 0.483313 0.075 Uiso 1 1 calc GR . . . .
H48B H 0.773063 0.648002 0.506729 0.075 Uiso 1 1 calc GR . . . .
H48C H 0.734842 0.620641 0.533843 0.075 Uiso 1 1 calc GR . . . .
C49 C 0.6271(3) 0.6288(6) 0.4897(4) 0.053(2) Uani 1 1 d D U . . .
C50A C 0.6500(6) 0.7132(12) 0.4735(8) 0.053(2) Uani 0.56(3) 1 d D U P A 1
H50A H 0.658235 0.750085 0.499076 0.079 Uiso 0.56(3) 1 calc GR . P A 1
H50B H 0.633196 0.749977 0.453928 0.079 Uiso 0.56(3) 1 calc GR . P A 1
H50C H 0.673091 0.693171 0.457165 0.079 Uiso 0.56(3) 1 calc GR . P A 1
C50B C 0.6384(9) 0.7273(11) 0.4822(11) 0.053(2) Uani 0.44(3) 1 d D U P A 2
H50D H 0.632560 0.763096 0.508811 0.079 Uiso 0.44(3) 1 calc GR . P A 2
H50E H 0.623470 0.751702 0.456912 0.079 Uiso 0.44(3) 1 calc GR . P A 2
H50F H 0.666386 0.731047 0.476010 0.079 Uiso 0.44(3) 1 calc GR . P A 2
C51A C 0.5916(5) 0.6628(17) 0.5153(7) 0.053(2) Uani 0.56(3) 1 d D U P A 1
H51A H 0.577283 0.610457 0.527307 0.079 Uiso 0.56(3) 1 calc GR . P A 1
H51B H 0.574360 0.697486 0.495283 0.079 Uiso 0.56(3) 1 calc GR . P A 1
H51C H 0.600272 0.702362 0.539735 0.079 Uiso 0.56(3) 1 calc GR . P A 1
C51B C 0.5871(6) 0.619(2) 0.5098(9) 0.053(2) Uani 0.44(3) 1 d D U P A 2
H51D H 0.579693 0.554260 0.510250 0.079 Uiso 0.44(3) 1 calc GR . P A 2
H51E H 0.568016 0.653325 0.491922 0.079 Uiso 0.44(3) 1 calc GR . P A 2
H51F H 0.587563 0.642917 0.540129 0.079 Uiso 0.44(3) 1 calc GR . P A 2
C52A C 0.6152(7) 0.5705(14) 0.4507(7) 0.052(2) Uani 0.56(3) 1 d D U P A 1
H52A H 0.638641 0.549852 0.435134 0.079 Uiso 0.56(3) 1 calc GR . P A 1
H52B H 0.598797 0.606456 0.430376 0.079 Uiso 0.56(3) 1 calc GR . P A 1
H52C H 0.600546 0.517383 0.461147 0.079 Uiso 0.56(3) 1 calc GR . P A 1
C52B C 0.6290(9) 0.5746(17) 0.4462(7) 0.052(2) Uani 0.44(3) 1 d D U P A 2
H52D H 0.655934 0.573951 0.435494 0.079 Uiso 0.44(3) 1 calc GR . P A 2
H52E H 0.611957 0.603419 0.423907 0.079 Uiso 0.44(3) 1 calc GR . P A 2
H52F H 0.620254 0.511709 0.451365 0.079 Uiso 0.44(3) 1 calc GR . P A 2
C61 C 0.5204(4) 0.4387(9) 0.6250(5) 0.064(4) Uani 1 1 d . . . . .
C62 C 0.5283(4) 0.5143(10) 0.6577(6) 0.089(5) Uani 1 1 d . . . . .
H62A H 0.514414 0.569648 0.648094 0.134 Uiso 1 1 calc GR . . . .
H62B H 0.556420 0.526687 0.659107 0.134 Uiso 1 1 calc GR . . . .
H62C H 0.519135 0.496037 0.687056 0.134 Uiso 1 1 calc GR . . . .
C63 C 0.5339(5) 0.4588(10) 0.5790(6) 0.089(5) Uani 1 1 d . . . . .
H63A H 0.562288 0.467778 0.579289 0.134 Uiso 1 1 calc GR . . . .
H63B H 0.521027 0.514313 0.568070 0.134 Uiso 1 1 calc GR . . . .
H63C H 0.527224 0.407371 0.559505 0.134 Uiso 1 1 calc GR . . . .
C64 C 0.4758(4) 0.4210(10) 0.6214(6) 0.087(5) Uani 1 1 d . . . . .
H64A H 0.465809 0.403157 0.650523 0.130 Uiso 1 1 calc GR . . . .
H64B H 0.470775 0.371906 0.600013 0.130 Uiso 1 1 calc GR . . . .
H64C H 0.462579 0.476932 0.611456 0.130 Uiso 1 1 calc GR . . . .
C65 C 0.4886(4) 0.1477(10) 0.6174(5) 0.066(4) Uani 1 1 d . . . . .
C66 C 0.4722(4) 0.1886(9) 0.6592(5) 0.073(4) Uani 1 1 d . . . . .
H66A H 0.493327 0.197330 0.680953 0.110 Uiso 1 1 calc GR . . . .
H66B H 0.452501 0.147330 0.671400 0.110 Uiso 1 1 calc GR . . . .
H66C H 0.460124 0.247711 0.652263 0.110 Uiso 1 1 calc GR . . . .
C67 C 0.4565(4) 0.1425(12) 0.5810(5) 0.084(5) Uani 1 1 d . . . . .
H67A H 0.436646 0.097767 0.589655 0.126 Uiso 1 1 calc GR . . . .
H67B H 0.468160 0.123786 0.552887 0.126 Uiso 1 1 calc GR . . . .
H67C H 0.444260 0.202663 0.577437 0.126 Uiso 1 1 calc GR . . . .
C68 C 0.5056(4) 0.0533(10) 0.6277(5) 0.080(5) Uani 1 1 d . . . . .
H68A H 0.516879 0.027368 0.600726 0.120 Uiso 1 1 calc GR . . . .
H68B H 0.484792 0.013079 0.638346 0.120 Uiso 1 1 calc GR . . . .
H68C H 0.525966 0.058955 0.650612 0.120 Uiso 1 1 calc GR . . . .
C69 C 0.5922(4) 0.2226(9) 0.7027(4) 0.059(4) Uani 1 1 d . . . . .
C70 C 0.6054(5) 0.1331(11) 0.7212(5) 0.094(6) Uani 1 1 d . . . . .
H70A H 0.582617 0.095893 0.728605 0.142 Uiso 1 1 calc GR . . . .
H70B H 0.621222 0.143643 0.748077 0.142 Uiso 1 1 calc GR . . . .
H70C H 0.621203 0.101078 0.699165 0.142 Uiso 1 1 calc GR . . . .
C71 C 0.6276(4) 0.2769(10) 0.6893(5) 0.074(4) Uani 1 1 d . . . . .
H71A H 0.640399 0.246634 0.664342 0.111 Uiso 1 1 calc GR . . . .
H71B H 0.645982 0.280818 0.714447 0.111 Uiso 1 1 calc GR . . . .
H71C H 0.619565 0.338575 0.680457 0.111 Uiso 1 1 calc GR . . . .
C72 C 0.5685(5) 0.2757(12) 0.7354(5) 0.081(5) Uani 1 1 d . . . . .
H72A H 0.583309 0.282271 0.763214 0.122 Uiso 1 1 calc GR . . . .
H72B H 0.544006 0.243187 0.741095 0.122 Uiso 1 1 calc GR . . . .
H72C H 0.562634 0.336330 0.723220 0.122 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -8 8 0.0616
-18 1 -11 0.0705
-7 8 -8 0.1035
-12 -8 -3 0.1026
0 -1 -19 0.0541
-20 0 8 0.0597
-6 8 10 0.0756
21 1 -7 0.0789
16 6 0 0.0627
-1 1 20 0.0138
9 7 11 0.0427
5 2 -19 0.0574
12 8 -3 0.0615
2 -4 17 0.0267
9 1 17 0.0274
16 -6 -1 0.0669
22 0 1 0.0697
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
Si3 Sm1 Sm2 64.15(5) 7_656 7_656
O1 Sm1 Sm2 43.82(16) . 7_656
O1 Sm1 Si3 100.36(17) . 7_656
O1 Sm1 O2A 75.4(2) . 7_656
O1 Sm1 O41 71.1(2) . 7_656
O1 Sm1 O43 131.5(2) . 7_656
O1A Sm1 Sm2 125.46(16) . 7_656
O1A Sm1 Si3 127.30(18) . 7_656
O1A Sm1 O1 120.3(2) . .
O1A Sm1 O2A 83.7(2) . 7_656
O1A Sm1 O41 148.1(2) . 7_656
O1A Sm1 O43 101.3(2) . 7_656
O2A Sm1 Sm2 44.59(13) 7_656 7_656
O2A Sm1 Si3 75.15(16) 7_656 7_656
O2A Sm1 O41 70.0(2) 7_656 7_656
O2A Sm1 O43 86.3(2) 7_656 7_656
O21 Sm1 Sm2 135.86(17) . 7_656
O21 Sm1 Si3 108.18(16) . 7_656
O21 Sm1 O1 103.0(2) . .
O21 Sm1 O1A 94.7(2) . .
O21 Sm1 O2A 176.6(2) . 7_656
O21 Sm1 O41 112.5(2) . 7_656
O21 Sm1 O43 97.0(2) . 7_656
O41 Sm1 Sm2 40.07(14) 7_656 7_656
O41 Sm1 Si3 29.34(15) 7_656 7_656
O43 Sm1 Sm2 92.63(15) 7_656 7_656
O43 Sm1 Si3 31.11(15) 7_656 7_656
O43 Sm1 O41 60.4(2) 7_656 7_656
Si1 Sm2 Sm1 68.60(5) 7_656 7_656
O1 Sm2 Sm1 39.48(13) 7_656 7_656
O1 Sm2 Si1 30.17(13) 7_656 7_656
O1 Sm2 O2A 70.8(2) 7_656 .
O1 Sm2 O3 60.28(19) 7_656 7_656
O1 Sm2 C1A 96.2(2) 7_656 .
O2A Sm2 Sm1 43.14(15) . 7_656
O2A Sm2 Si1 88.71(16) . 7_656
O2A Sm2 C1A 27.5(2) . .
O3 Sm2 Sm1 95.28(15) 7_656 7_656
O3 Sm2 Si1 31.15(15) 7_656 7_656
O3 Sm2 O2A 98.0(2) 7_656 .
O3 Sm2 C1A 102.8(2) 7_656 .
O3A Sm2 Sm1 96.94(17) . 7_656
O3A Sm2 Si1 121.58(18) . 7_656
O3A Sm2 O1 120.7(2) . 7_656
O3A Sm2 O2A 54.4(2) . .
O3A Sm2 O3 104.0(2) . 7_656
O3A Sm2 C1A 26.9(2) . .
O41 Sm2 Sm1 44.21(15) . 7_656
O41 Sm2 Si1 99.37(17) . 7_656
O41 Sm2 O1 70.9(2) . 7_656
O41 Sm2 O2A 72.0(2) . .
O41 Sm2 O3 130.5(2) . 7_656
O41 Sm2 O3A 107.4(2) . .
O41 Sm2 C1A 89.6(2) . .
O61 Sm2 Sm1 152.56(17) . 7_656
O61 Sm2 Si1 115.20(18) . 7_656
O61 Sm2 O1 134.7(2) . 7_656
O61 Sm2 O2A 154.4(2) . .
O61 Sm2 O3 98.5(2) . 7_656
O61 Sm2 O3A 102.5(2) . .
O61 Sm2 O41 110.5(2) . .
O61 Sm2 C1A 128.6(3) . .
C1A Sm2 Sm1 70.22(19) . 7_656
C1A Sm2 Si1 106.81(19) . 7_656
O1 Si1 Sm2 49.5(2) . 7_656
O1 Si1 O3 97.2(3) . .
O2 Si1 Sm2 137.6(3) . 7_656
O2 Si1 O1 119.0(4) . .
O2 Si1 O3 107.1(4) . .
O2 Si1 O4 107.5(4) . .
O3 Si1 Sm2 49.8(2) . 7_656
O4 Si1 Sm2 114.0(3) . 7_656
O4 Si1 O1 114.3(3) . .
O4 Si1 O3 110.9(4) . .
O21 Si2 O22 111.6(4) . .
O21 Si2 O23 108.0(4) . .
O21 Si2 O24 115.1(4) . .
O23 Si2 O22 103.8(4) . .
O24 Si2 O22 102.2(4) . .
O24 Si2 O23 115.4(4) . .
O41 Si3 Sm1 49.1(2) . 7_656
O41 Si3 O42 114.1(4) . .
O41 Si3 O43 98.2(3) . .
O42 Si3 Sm1 119.4(3) . 7_656
O42 Si3 O43 105.9(4) . .
O43 Si3 Sm1 49.2(2) . 7_656
O44 Si3 Sm1 131.6(3) . 7_656
O44 Si3 O41 116.6(3) . .
O44 Si3 O42 108.6(4) . .
O44 Si3 O43 112.7(4) . .
O61 Si4 O62 112.3(4) . .
O61 Si4 O63 108.5(4) . .
O61 Si4 O64 112.5(4) . .
O62 Si4 O63 111.8(4) . .
O62 Si4 O64 106.2(5) . .
O63 Si4 O64 105.2(4) . .
Sm1 O1 Sm2 96.7(2) . 7_656
Si1 O1 Sm1 154.6(4) . .
Si1 O1 Sm2 100.4(3) . 7_656
C1A O1A Sm1 147.7(6) . .
C1 O2 Si1 133.0(6) . .
Sm1 O2A Sm2 92.3(2) 7_656 .
C1A O2A Sm1 168.4(6) . 7_656
C1A O2A Sm2 89.6(5) . .
Si1 O3 Sm2 99.0(3) . 7_656
C5 O3 Sm2 129.0(6) . 7_656
C5 O3 Si1 130.4(6) . .
C1A O3A Sm2 98.7(6) . .
C9 O4 Si1 133.1(6) . .
Si2 O21 Sm1 164.6(4) . .
C21 O22 Si2 129.8(7) . .
C25 O23 Si2 132.4(7) . .
C29 O24 Si2 133.7(7) . .
Sm2 O41 Sm1 95.7(2) . 7_656
Si3 O41 Sm1 101.6(3) . 7_656
Si3 O41 Sm2 134.0(4) . .
C41 O42 Si3 135.3(7) . .
Si3 O43 Sm1 99.7(3) . 7_656
C45 O43 Sm1 128.3(5) . 7_656
C45 O43 Si3 128.6(6) . .
C49 O44 Si3 134.2(6) . .
Si4 O61 Sm2 165.8(4) . .
C61 O62 Si4 135.2(8) . .
C65 O63 Si4 131.6(8) . .
C69 O64 Si4 132.5(8) . .
O2 C1 C2 109.1(8) . .
O2 C1 C3 104.9(9) . .
O2 C1 C4 111.1(9) . .
C2 C1 C3 111.3(10) . .
C2 C1 C4 109.6(9) . .
C3 C1 C4 110.8(9) . .
O1A C1A Sm2 176.5(7) . .
O1A C1A O2A 120.5(8) . .
O1A C1A O3A 122.2(8) . .
O2A C1A Sm2 62.9(4) . .
O3A C1A Sm2 54.4(5) . .
O3A C1A O2A 117.3(8) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O3 C5 C6 110.8(9) . .
O3 C5 C7 105.1(8) . .
O3 C5 C8 107.4(8) . .
C6 C5 C7 110.9(10) . .
C6 C5 C8 110.9(9) . .
C7 C5 C8 111.4(10) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O4 C9 C10 111.6(8) . .
O4 C9 C11 106.2(8) . .
O4 C9 C12 107.2(9) . .
C10 C9 C12 109.6(9) . .
C11 C9 C10 109.6(10) . .
C11 C9 C12 112.7(10) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O22 C21 C22 113.9(10) . .
O22 C21 C23 105.4(10) . .
O22 C21 C24 110.0(10) . .
C22 C21 C23 110.1(10) . .
C22 C21 C24 112.0(11) . .
C24 C21 C23 104.8(10) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O23 C25 C26 107.8(10) . .
O23 C25 C27 112.0(9) . .
O23 C25 C28 104.9(10) . .
C27 C25 C26 110.4(11) . .
C27 C25 C28 111.6(11) . .
C28 C25 C26 110.0(11) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O24 C29 C30 104.5(9) . .
O24 C29 C31 110.2(10) . .
O24 C29 C32 106.0(10) . .
C31 C29 C30 112.9(11) . .
C31 C29 C32 110.4(11) . .
C32 C29 C30 112.5(10) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O42 C41 C42 108.9(9) . .
O42 C41 C43 105.3(9) . .
O42 C41 C44 109.2(10) . .
C43 C41 C42 110.4(10) . .
C44 C41 C42 110.8(10) . .
C44 C41 C43 112.1(10) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O43 C45 C46 106.1(8) . .
O43 C45 C47 104.2(8) . .
O43 C45 C48 108.8(8) . .
C47 C45 C46 113.0(9) . .
C48 C45 C46 113.1(9) . .
C48 C45 C47 111.1(9) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O44 C49 C50A 104.0(11) . .
O44 C49 C50B 110.8(14) . .
O44 C49 C51A 107.5(11) . .
O44 C49 C51B 104.8(13) . .
O44 C49 C52A 115.6(11) . .
O44 C49 C52B 108.0(13) . .
C50B C49 C51B 112.6(10) . .
C50B C49 C52B 110.6(11) . .
C51A C49 C50A 107.9(9) . .
C51B C49 C52B 109.8(11) . .
C52A C49 C50A 109.8(11) . .
C52A C49 C51A 111.6(10) . .
C49 C50A H50A 109.5 . .
C49 C50A H50B 109.5 . .
C49 C50A H50C 109.5 . .
H50A C50A H50B 109.5 . .
H50A C50A H50C 109.5 . .
H50B C50A H50C 109.5 . .
C49 C50B H50D 109.5 . .
C49 C50B H50E 109.5 . .
C49 C50B H50F 109.5 . .
H50D C50B H50E 109.5 . .
H50D C50B H50F 109.5 . .
H50E C50B H50F 109.5 . .
C49 C51A H51A 109.5 . .
C49 C51A H51B 109.5 . .
C49 C51A H51C 109.5 . .
H51A C51A H51B 109.5 . .
H51A C51A H51C 109.5 . .
H51B C51A H51C 109.5 . .
C49 C51B H51D 109.5 . .
C49 C51B H51E 109.5 . .
C49 C51B H51F 109.5 . .
H51D C51B H51E 109.5 . .
H51D C51B H51F 109.5 . .
H51E C51B H51F 109.5 . .
C49 C52A H52A 109.5 . .
C49 C52A H52B 109.5 . .
C49 C52A H52C 109.5 . .
H52A C52A H52B 109.5 . .
H52A C52A H52C 109.5 . .
H52B C52A H52C 109.5 . .
C49 C52B H52D 109.5 . .
C49 C52B H52E 109.5 . .
C49 C52B H52F 109.5 . .
H52D C52B H52E 109.5 . .
H52D C52B H52F 109.5 . .
H52E C52B H52F 109.5 . .
O62 C61 C62 106.8(12) . .
O62 C61 C63 111.6(11) . .
O62 C61 C64 108.4(11) . .
C62 C61 C64 109.7(12) . .
C63 C61 C62 114.0(14) . .
C63 C61 C64 106.3(13) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C61 C64 H64A 109.5 . .
C61 C64 H64B 109.5 . .
C61 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
O63 C65 C66 111.6(10) . .
O63 C65 C67 104.7(12) . .
O63 C65 C68 109.5(11) . .
C66 C65 C67 110.1(12) . .
C66 C65 C68 109.4(13) . .
C68 C65 C67 111.5(12) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C65 C67 H67A 109.5 . .
C65 C67 H67B 109.5 . .
C65 C67 H67C 109.5 . .
H67A C67 H67B 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C65 C68 H68A 109.5 . .
C65 C68 H68B 109.5 . .
C65 C68 H68C 109.5 . .
H68A C68 H68B 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O64 C69 C70 106.1(11) . .
O64 C69 C71 109.6(11) . .
O64 C69 C72 110.1(11) . .
C70 C69 C71 108.7(13) . .
C70 C69 C72 112.0(13) . .
C72 C69 C71 110.2(12) . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C69 C71 H71A 109.5 . .
C69 C71 H71B 109.5 . .
C69 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C69 C72 H72A 109.5 . .
C69 C72 H72B 109.5 . .
C69 C72 H72C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 Sm2 3.5372(7) 7_656
Sm1 Si3 3.214(3) 7_656
Sm1 O1 2.264(5) .
Sm1 O1A 2.258(7) .
Sm1 O2A 2.420(7) 7_656
Sm1 O21 2.154(6) .
Sm1 O41 2.479(6) 7_656
Sm1 O43 2.469(6) 7_656
Sm2 Si1 3.192(3) 7_656
Sm2 O1 2.466(7) 7_656
Sm2 O2A 2.485(6) .
Sm2 O3 2.469(6) 7_656
Sm2 O3A 2.295(7) .
Sm2 O41 2.288(6) .
Sm2 O61 2.150(6) .
Sm2 C1A 2.791(9) .
Si1 O1 1.631(6) .
Si1 O2 1.605(7) .
Si1 O3 1.672(7) .
Si1 O4 1.624(7) .
Si2 O21 1.577(7) .
Si2 O22 1.677(8) .
Si2 O23 1.622(7) .
Si2 O24 1.611(8) .
Si3 O41 1.607(6) .
Si3 O42 1.610(7) .
Si3 O43 1.685(7) .
Si3 O44 1.602(6) .
Si4 O61 1.601(7) .
Si4 O62 1.627(8) .
Si4 O63 1.635(8) .
Si4 O64 1.648(8) .
O1A C1A 1.274(10) .
O2 C1 1.445(12) .
O2A C1A 1.287(11) .
O3 C5 1.482(11) .
O3A C1A 1.278(11) .
O4 C9 1.457(12) .
O22 C21 1.401(15) .
O23 C25 1.438(12) .
O24 C29 1.479(14) .
O42 C41 1.427(12) .
O43 C45 1.497(11) .
O44 C49 1.455(13) .
O62 C61 1.408(15) .
O63 C65 1.446(15) .
O64 C69 1.436(14) .
C1 C2 1.503(14) .
C1 C3 1.526(14) .
C1 C4 1.532(15) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.502(15) .
C5 C7 1.504(16) .
C5 C8 1.557(16) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.520(16) .
C9 C11 1.504(16) .
C9 C12 1.523(16) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C21 C22 1.489(16) .
C21 C23 1.559(17) .
C21 C24 1.549(16) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.530(17) .
C25 C27 1.509(16) .
C25 C28 1.528(18) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.505(16) .
C29 C31 1.482(18) .
C29 C32 1.488(17) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C41 C42 1.527(16) .
C41 C43 1.521(16) .
C41 C44 1.518(16) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.520(13) .
C45 C47 1.515(15) .
C45 C48 1.501(14) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50A 1.545(13) .
C49 C50B 1.510(14) .
C49 C51A 1.531(13) .
C49 C51B 1.510(14) .
C49 C52A 1.505(14) .
C49 C52B 1.535(14) .
C50A H50A 0.9800 .
C50A H50B 0.9800 .
C50A H50C 0.9800 .
C50B H50D 0.9800 .
C50B H50E 0.9800 .
C50B H50F 0.9800 .
C51A H51A 0.9800 .
C51A H51B 0.9800 .
C51A H51C 0.9800 .
C51B H51D 0.9800 .
C51B H51E 0.9800 .
C51B H51F 0.9800 .
C52A H52A 0.9800 .
C52A H52B 0.9800 .
C52A H52C 0.9800 .
C52B H52D 0.9800 .
C52B H52E 0.9800 .
C52B H52F 0.9800 .
C61 C62 1.503(18) .
C61 C63 1.50(2) .
C61 C64 1.552(19) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C66 1.508(18) .
C65 C67 1.546(19) .
C65 C68 1.53(2) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C70 1.49(2) .
C69 C71 1.508(18) .
C69 C72 1.500(19) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
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_4
Sm1 Si3 O41 Sm2 109.8(5) 7_656 .
Sm1 Si3 O42 C41 -154.4(9) 7_656 .
Sm1 Si3 O43 C45 -160.1(8) 7_656 .
Sm1 Si3 O44 C49 17.4(10) 7_656 .
Sm1 O1A C1A O2A -39.3(15) . .
Sm1 O1A C1A O3A 138.5(9) . .
Sm1 O2A C1A Sm2 99(3) 7_656 .
Sm1 O2A C1A O1A -81(3) 7_656 .
Sm1 O2A C1A O3A 101(3) 7_656 .
Sm1 O43 C45 C46 -74.5(10) 7_656 .
Sm1 O43 C45 C47 45.0(9) 7_656 .
Sm1 O43 C45 C48 163.6(7) 7_656 .
Sm2 Si1 O1 Sm1 -131.5(10) 7_656 .
Sm2 Si1 O2 C1 125.1(7) 7_656 .
Sm2 Si1 O3 C5 -166.5(9) 7_656 .
Sm2 Si1 O4 C9 -29.4(10) 7_656 .
Sm2 O2A C1A O1A 179.2(7) . .
Sm2 O2A C1A O3A 1.3(7) . .
Sm2 O3 C5 C6 137.7(8) 7_656 .
Sm2 O3 C5 C7 17.8(11) 7_656 .
Sm2 O3 C5 C8 -101.0(9) 7_656 .
Sm2 O3A C1A O1A -179.2(7) . .
Sm2 O3A C1A O2A -1.4(8) . .
Si1 O2 C1 C2 -59.4(11) . .
Si1 O2 C1 C3 -178.8(7) . .
Si1 O2 C1 C4 61.4(11) . .
Si1 O3 C5 C6 -59.6(12) . .
Si1 O3 C5 C7 -179.5(7) . .
Si1 O3 C5 C8 61.7(11) . .
Si1 O4 C9 C10 32.3(14) . .
Si1 O4 C9 C11 151.7(9) . .
Si1 O4 C9 C12 -87.6(11) . .
Si2 O22 C21 C22 -41.7(14) . .
Si2 O22 C21 C23 -162.5(8) . .
Si2 O22 C21 C24 85.0(11) . .
Si2 O23 C25 C26 -87.7(12) . .
Si2 O23 C25 C27 33.9(15) . .
Si2 O23 C25 C28 155.2(9) . .
Si2 O24 C29 C30 153.0(9) . .
Si2 O24 C29 C31 31.5(14) . .
Si2 O24 C29 C32 -87.9(12) . .
Si3 O42 C41 C42 36.9(14) . .
Si3 O42 C41 C43 155.2(8) . .
Si3 O42 C41 C44 -84.2(12) . .
Si3 O43 C45 C46 80.2(9) . .
Si3 O43 C45 C47 -160.3(6) . .
Si3 O43 C45 C48 -41.7(11) . .
Si3 O44 C49 C50A -117.7(12) . .
Si3 O44 C49 C50B -137.0(14) . .
Si3 O44 C49 C51A 128.0(12) . .
Si3 O44 C49 C51B 101.3(15) . .
Si3 O44 C49 C52A 2.7(16) . .
Si3 O44 C49 C52B -15.7(16) . .
Si4 O62 C61 C62 -157.6(10) . .
Si4 O62 C61 C63 -32.4(18) . .
Si4 O62 C61 C64 84.3(15) . .
Si4 O63 C65 C66 40.5(17) . .
Si4 O63 C65 C67 159.5(9) . .
Si4 O63 C65 C68 -80.9(13) . .
Si4 O64 C69 C70 -163.3(10) . .
Si4 O64 C69 C71 -46.0(17) . .
Si4 O64 C69 C72 75.4(14) . .
O1 Si1 O2 C1 64.8(9) . .
O1 Si1 O3 Sm2 -15.3(3) . 7_656
O1 Si1 O3 C5 178.2(8) . .
O1 Si1 O4 C9 25.2(11) . .
O2 Si1 O1 Sm1 -1.9(11) . .
O2 Si1 O1 Sm2 129.6(4) . 7_656
O2 Si1 O3 Sm2 -138.7(3) . 7_656
O2 Si1 O3 C5 54.8(8) . .
O2 Si1 O4 C9 159.7(9) . .
O3 Si1 O1 Sm1 -116.1(9) . .
O3 Si1 O1 Sm2 15.4(3) . 7_656
O3 Si1 O2 C1 173.5(8) . .
O3 Si1 O4 C9 -83.5(10) . .
O4 Si1 O1 Sm1 127.0(8) . .
O4 Si1 O1 Sm2 -101.5(4) . 7_656
O4 Si1 O2 C1 -67.2(8) . .
O4 Si1 O3 Sm2 104.3(3) . 7_656
O4 Si1 O3 C5 -62.2(8) . .
O21 Si2 O22 C21 86.4(10) . .
O21 Si2 O23 C25 170.5(9) . .
O21 Si2 O24 C29 51.3(11) . .
O22 Si2 O21 Sm1 149.6(14) . .
O22 Si2 O23 C25 51.9(11) . .
O22 Si2 O24 C29 172.4(9) . .
O23 Si2 O21 Sm1 36.1(16) . .
O23 Si2 O22 C21 -157.6(9) . .
O23 Si2 O24 C29 -75.6(10) . .
O24 Si2 O21 Sm1 -94.5(15) . .
O24 Si2 O22 C21 -37.2(10) . .
O24 Si2 O23 C25 -59.1(11) . .
O41 Si3 O42 C41 -99.3(10) . .
O41 Si3 O43 Sm1 -2.7(3) . 7_656
O41 Si3 O43 C45 -162.8(7) . .
O41 Si3 O44 C49 -40.2(10) . .
O42 Si3 O41 Sm1 -108.9(4) . 7_656
O42 Si3 O41 Sm2 1.0(6) . .
O42 Si3 O43 Sm1 115.3(3) . 7_656
O42 Si3 O43 C45 -44.8(7) . .
O42 Si3 O44 C49 -170.7(8) . .
O43 Si3 O41 Sm1 2.7(3) . 7_656
O43 Si3 O41 Sm2 112.5(5) . .
O43 Si3 O42 C41 153.9(9) . .
O43 Si3 O44 C49 72.3(9) . .
O44 Si3 O41 Sm1 123.3(4) . 7_656
O44 Si3 O41 Sm2 -126.9(5) . .
O44 Si3 O42 C41 32.6(10) . .
O44 Si3 O43 Sm1 -126.1(3) . 7_656
O44 Si3 O43 C45 73.8(7) . .
O61 Si4 O62 C61 60.4(12) . .
O61 Si4 O63 C65 156.7(10) . .
O61 Si4 O64 C69 78.5(11) . .
O62 Si4 O61 Sm2 164.0(16) . .
O62 Si4 O63 C65 -78.8(12) . .
O62 Si4 O64 C69 -44.8(12) . .
O63 Si4 O61 Sm2 -71.8(18) . .
O63 Si4 O62 C61 -61.9(12) . .
O63 Si4 O64 C69 -163.5(10) . .
O64 Si4 O61 Sm2 44.2(18) . .
O64 Si4 O62 C61 -176.2(11) . .
O64 Si4 O63 C65 36.0(12) . .
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
7.0242 -8.0325 8.2943 -0.1157 -0.8797 0.4611
-18.0600 0.7448 -11.0555 0.1146 0.8781 0.4645
-6.8694 8.0745 -8.2245 0.1152 0.8756 -0.4691
-11.9096 -7.8592 -3.1596 -0.0078 0.0046 1.0000
0.3524 -1.2312 -19.4195 -0.7672 0.5876 0.2572
-20.0070 0.0001 7.9916 0.8564 0.2414 0.4212
-6.0082 7.9979 10.0002 0.7669 0.2295 -0.6322
21.0063 0.9996 -6.9908 -0.8187 -0.2492 -0.5408
16.0006 5.9982 0.0088 -0.2766 -0.0991 -0.9116
-1.0125 0.9983 20.0022 0.8007 -0.6026 -0.2257
8.9929 6.9974 11.0071 0.3567 -0.2415 -0.9181
5.0118 2.0009 -18.9995 -0.7900 0.6217 -0.1410
12.0016 7.9982 -2.9930 -0.2197 0.2095 -0.9641
1.9905 -4.0006 17.0021 0.4633 -0.8373 0.1612
8.9904 0.9982 17.0065 0.4097 -0.7573 -0.4444
16.0034 -5.9993 -0.9940 -0.6545 -0.6885 0.1415
22.0017 -0.0009 1.0104 -0.5773 -0.5989 -0.5432
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.094 0.250 10.2 0.0 ?
2 0.000 0.343 0.750 621.1 89.1 C6H14
3 0.000 0.657 0.250 621.1 88.9 C6H14
4 0.000 0.906 0.750 10.2 0.0 ?
5 0.500 0.157 0.250 621.1 88.9 C6H14
6 0.500 0.843 0.750 621.1 89.1 C6H14
7 0.500 0.406 0.750 10.2 0.0 ?
8 0.500 0.594 0.250 10.2 0.0 ?
