# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_rk3-60
_database_code_depnum_ccdc_archive 'CCDC 1843438'

_audit_update_record             
;
2018-05-15 deposited with the CCDC.
2018-08-09 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H135 K O20 Si5 Sm2'
_chemical_formula_sum            'C60 H135 K O20 Si5 Sm2'
_chemical_formula_weight         1656.92

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'
K K 0.2009 0.2494 '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'
Si Si 0.0817 0.0704 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.9095(16)
_cell_length_b                   15.4386(11)
_cell_length_c                   21.897(3)
_cell_angle_alpha                80.979(7)
_cell_angle_beta                 87.169(9)
_cell_angle_gamma                80.361(8)
_cell_volume                     4577.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    142
_cell_measurement_theta_min      3
_cell_measurement_theta_max      22

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.434
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.7854.
The λ/2 correction factor is 0.0015.
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63685
_diffrn_reflns_av_unetI/netI     0.1356
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.729
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             20583
_reflns_number_gt                12714
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 3.10 (CCDC, 2017)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_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)+(0.0460P)²+16.9946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20583
_refine_ls_number_parameters     838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1542
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_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 0.59036(3) 0.67300(2) 0.27794(2) 0.01981(10) Uani 1 1 d . . . . .
Sm2 Sm 0.75148(3) 0.48770(2) 0.23240(2) 0.01890(10) Uani 1 1 d . . . . .
K1 K 0.51345(11) 0.68553(10) 0.12064(7) 0.0243(3) Uani 1 1 d . . . . .
Si1 Si 0.76308(15) 0.60687(13) 0.38059(9) 0.0234(4) Uani 1 1 d . . . . .
Si2 Si 0.40193(14) 0.86211(13) 0.18726(10) 0.0242(5) Uani 1 1 d . . . . .
Si3 Si 0.76083(14) 0.67482(13) 0.12895(9) 0.0202(4) Uani 1 1 d . . . . .
Si4 Si 0.51683(14) 0.47487(13) 0.21575(9) 0.0221(4) Uani 1 1 d . . . . .
Si5 Si 0.90110(15) 0.25137(13) 0.24677(10) 0.0251(5) Uani 1 1 d . . . . .
O1 O 0.7470(3) 0.5679(3) 0.3196(2) 0.0215(11) Uani 1 1 d . . . . .
O2 O 0.7691(4) 0.5361(3) 0.4451(2) 0.0260(11) Uani 1 1 d . . . . .
O3 O 0.8553(4) 0.6592(3) 0.3808(2) 0.0321(13) Uani 1 1 d . . . . .
O4 O 0.6657(4) 0.6871(3) 0.3817(2) 0.0277(12) Uani 1 1 d . . . . .
O21 O 0.4700(3) 0.7760(3) 0.2191(2) 0.0256(11) Uani 1 1 d . . . . .
O22 O 0.3736(3) 0.8374(3) 0.1194(2) 0.0263(11) Uani 1 1 d . . . . .
O23 O 0.4529(4) 0.9509(3) 0.1694(2) 0.0283(12) Uani 1 1 d . . . . .
O24 O 0.3041(3) 0.8960(3) 0.2274(2) 0.0286(12) Uani 1 1 d . . . . .
O41 O 0.6862(3) 0.6536(3) 0.1838(2) 0.0224(11) Uani 1 1 d . . . . .
O42 O 0.8225(3) 0.7541(3) 0.1318(2) 0.0278(12) Uani 1 1 d . . . . .
O43 O 0.6940(3) 0.6938(3) 0.0661(2) 0.0213(11) Uani 1 1 d . . . . .
O44 O 0.8418(3) 0.5827(3) 0.1273(2) 0.0231(11) Uani 1 1 d . . . . .
O61 O 0.5608(3) 0.5297(3) 0.2597(2) 0.0234(11) Uani 1 1 d . . . . .
O62 O 0.6124(3) 0.4444(3) 0.1703(2) 0.0226(11) Uani 1 1 d . . . . .
O63 O 0.4693(3) 0.3894(3) 0.2494(2) 0.0263(12) Uani 1 1 d . . . . .
O64 O 0.4333(3) 0.5332(3) 0.1685(2) 0.0263(12) Uani 1 1 d . . . . .
O81 O 0.8514(4) 0.3481(3) 0.2552(2) 0.0309(12) Uani 1 1 d . . . . .
O82 O 0.9234(4) 0.2532(3) 0.1716(2) 0.0351(13) Uani 1 1 d . . . . .
O83 O 0.8325(4) 0.1736(3) 0.2656(2) 0.0361(13) Uani 1 1 d . . . . .
O84 O 1.0013(4) 0.2133(3) 0.2843(2) 0.0334(13) Uani 1 1 d . . . . .
C1 C 0.7182(5) 0.4620(5) 0.4652(3) 0.0277(17) Uani 1 1 d . . . . .
C2 C 0.7738(6) 0.3821(5) 0.4375(4) 0.0354(19) Uani 1 1 d . . . . .
H2A H 0.775472 0.396437 0.392336 0.053 Uiso 1 1 calc R U . . .
H2B H 0.740811 0.330534 0.449952 0.053 Uiso 1 1 calc R U . . .
H2C H 0.840586 0.368357 0.452675 0.053 Uiso 1 1 calc R U . . .
C3 C 0.7213(7) 0.4446(6) 0.5347(4) 0.048(2) Uani 1 1 d . . . . .
H3A H 0.789226 0.435512 0.547618 0.071 Uiso 1 1 calc R U . . .
H3B H 0.692585 0.391389 0.550240 0.071 Uiso 1 1 calc R U . . .
H3C H 0.684275 0.495727 0.551571 0.071 Uiso 1 1 calc R U . . .
C4 C 0.6129(6) 0.4846(6) 0.4428(4) 0.041(2) Uani 1 1 d . . . . .
H4A H 0.579432 0.537128 0.459587 0.061 Uiso 1 1 calc R U . . .
H4B H 0.578741 0.434229 0.456950 0.061 Uiso 1 1 calc R U . . .
H4C H 0.613367 0.496863 0.397498 0.061 Uiso 1 1 calc R U . . .
C5 C 0.9555(5) 0.6291(5) 0.3978(4) 0.0308(18) Uani 1 1 d . . . . .
C6 C 0.9920(6) 0.5380(6) 0.3790(4) 0.042(2) Uani 1 1 d . . . . .
H6A H 0.952692 0.494952 0.400397 0.064 Uiso 1 1 calc R U . . .
H6B H 1.060466 0.518948 0.390263 0.064 Uiso 1 1 calc R U . . .
H6C H 0.986426 0.541649 0.334173 0.064 Uiso 1 1 calc R U . . .
C7 C 0.9631(6) 0.6289(6) 0.4673(4) 0.039(2) Uani 1 1 d . . . . .
H7A H 0.941209 0.689085 0.476839 0.059 Uiso 1 1 calc R U . . .
H7B H 1.031057 0.609005 0.479453 0.059 Uiso 1 1 calc R U . . .
H7C H 0.921962 0.588426 0.490058 0.059 Uiso 1 1 calc R U . . .
C8 C 1.0118(7) 0.6989(7) 0.3612(4) 0.064(3) Uani 1 1 d . . . . .
H8A H 1.008682 0.696993 0.316874 0.096 Uiso 1 1 calc R U . . .
H8B H 1.080053 0.686177 0.373663 0.096 Uiso 1 1 calc R U . . .
H8C H 0.982497 0.758183 0.369914 0.096 Uiso 1 1 calc R U . . .
C9 C 0.6417(6) 0.7578(5) 0.4215(4) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.6749(8) 0.7246(6) 0.4873(4) 0.054(3) Uani 1 1 d . . . . .
H10A H 0.653704 0.667384 0.501980 0.081 Uiso 1 1 calc R U . . .
H10B H 0.646204 0.767848 0.514186 0.081 Uiso 1 1 calc R U . . .
H10C H 0.746192 0.717335 0.488309 0.081 Uiso 1 1 calc R U . . .
C11 C 0.6908(8) 0.8370(6) 0.3941(5) 0.058(3) Uani 1 1 d . . . . .
H11A H 0.761756 0.820024 0.396925 0.086 Uiso 1 1 calc R U . . .
H11B H 0.668829 0.886497 0.417119 0.086 Uiso 1 1 calc R U . . .
H11C H 0.673412 0.855192 0.350593 0.086 Uiso 1 1 calc R U . . .
C12 C 0.5308(7) 0.7841(6) 0.4190(5) 0.060(3) Uani 1 1 d . . . . .
H12A H 0.511922 0.806742 0.376239 0.090 Uiso 1 1 calc R U . . .
H12B H 0.509528 0.830330 0.444961 0.090 Uiso 1 1 calc R U . . .
H12C H 0.500029 0.731929 0.434311 0.090 Uiso 1 1 calc R U . . .
C21 C 0.3306(6) 0.8937(5) 0.0647(4) 0.0328(19) Uani 1 1 d . . . . .
C22 C 0.3023(7) 0.8324(6) 0.0240(4) 0.056(3) Uani 1 1 d . . . . .
H22A H 0.359878 0.790035 0.014692 0.083 Uiso 1 1 calc R U . . .
H22B H 0.276062 0.867281 -0.014596 0.083 Uiso 1 1 calc R U . . .
H22C H 0.252604 0.799919 0.045486 0.083 Uiso 1 1 calc R U . . .
C23 C 0.4063(6) 0.9457(5) 0.0315(4) 0.041(2) Uani 1 1 d . . . . .
H23A H 0.424058 0.985543 0.058174 0.061 Uiso 1 1 calc R U . . .
H23B H 0.379165 0.980724 -0.006875 0.061 Uiso 1 1 calc R U . . .
H23C H 0.464382 0.904308 0.021668 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2415(6) 0.9565(6) 0.0816(4) 0.041(2) Uani 1 1 d . . . . .
H24A H 0.194792 0.922400 0.105105 0.062 Uiso 1 1 calc R U . . .
H24B H 0.211178 0.990336 0.043826 0.062 Uiso 1 1 calc R U . . .
H24C H 0.260655 0.997561 0.106892 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4576(6) 1.0250(5) 0.2016(4) 0.0314(18) Uani 1 1 d . . . . .
C26 C 0.5383(6) 1.0710(5) 0.1683(4) 0.045(2) Uani 1 1 d . . . . .
H26A H 0.599297 1.028533 0.169250 0.068 Uiso 1 1 calc R U . . .
H26B H 0.547235 1.120879 0.189014 0.068 Uiso 1 1 calc R U . . .
H26C H 0.520422 1.093129 0.125306 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4845(7) 0.9908(6) 0.2690(4) 0.049(2) Uani 1 1 d . . . . .
H27A H 0.433459 0.959296 0.289692 0.073 Uiso 1 1 calc R U . . .
H27B H 0.490371 1.041103 0.290113 0.073 Uiso 1 1 calc R U . . .
H27C H 0.546766 0.950165 0.270380 0.073 Uiso 1 1 calc R U . . .
C28 C 0.3617(6) 1.0895(5) 0.1964(4) 0.043(2) Uani 1 1 d . . . . .
H28A H 0.345228 1.107183 0.152717 0.064 Uiso 1 1 calc R U . . .
H28B H 0.368166 1.142264 0.214584 0.064 Uiso 1 1 calc R U . . .
H28C H 0.309807 1.060520 0.218518 0.064 Uiso 1 1 calc R U . . .
C29 C 0.2372(5) 0.8526(5) 0.2688(4) 0.0335(19) Uani 1 1 d . . . . .
C30 C 0.2902(6) 0.7888(6) 0.3208(4) 0.047(2) Uani 1 1 d . . . . .
H30A H 0.333468 0.741271 0.303563 0.071 Uiso 1 1 calc R U . . .
H30B H 0.242507 0.763009 0.349450 0.071 Uiso 1 1 calc R U . . .
H30C H 0.328792 0.820869 0.343010 0.071 Uiso 1 1 calc R U . . .
C31 C 0.1714(7) 0.9273(6) 0.2963(5) 0.069(3) Uani 1 1 d . . . . .
H31A H 0.210803 0.956871 0.319888 0.103 Uiso 1 1 calc R U . . .
H31B H 0.121826 0.902418 0.323817 0.103 Uiso 1 1 calc R U . . .
H31C H 0.139309 0.970609 0.262882 0.103 Uiso 1 1 calc R U . . .
C32 C 0.1791(7) 0.8064(8) 0.2306(5) 0.068(3) Uani 1 1 d . . . . .
H32A H 0.141947 0.850662 0.199770 0.101 Uiso 1 1 calc R U . . .
H32B H 0.134015 0.774718 0.257742 0.101 Uiso 1 1 calc R U . . .
H32C H 0.223848 0.763892 0.209482 0.101 Uiso 1 1 calc R U . . .
C41 C 0.8128(6) 0.8350(5) 0.1595(4) 0.0312(18) Uani 1 1 d . . . . .
C42 C 0.9148(7) 0.8500(7) 0.1690(6) 0.077(4) Uani 1 1 d . . . . .
H42A H 0.948000 0.800083 0.197795 0.116 Uiso 1 1 calc R U . . .
H42B H 0.912068 0.905232 0.186248 0.116 Uiso 1 1 calc R U . . .
H42C H 0.950668 0.854275 0.129321 0.116 Uiso 1 1 calc R U . . .
C43 C 0.7628(7) 0.9122(6) 0.1137(5) 0.059(3) Uani 1 1 d . . . . .
H43A H 0.803266 0.919348 0.075883 0.089 Uiso 1 1 calc R U . . .
H43B H 0.754038 0.966926 0.132194 0.089 Uiso 1 1 calc R U . . .
H43C H 0.699044 0.899960 0.103604 0.089 Uiso 1 1 calc R U . . .
C44 C 0.7528(8) 0.8276(6) 0.2196(4) 0.063(3) Uani 1 1 d . . . . .
H44A H 0.686958 0.818385 0.211181 0.095 Uiso 1 1 calc R U . . .
H44B H 0.748720 0.882421 0.237546 0.095 Uiso 1 1 calc R U . . .
H44C H 0.783974 0.777170 0.248764 0.095 Uiso 1 1 calc R U . . .
C45 C 0.7133(5) 0.7104(5) -0.0003(3) 0.0238(16) Uani 1 1 d . . . . .
C46 C 0.7792(6) 0.6290(5) -0.0208(4) 0.038(2) Uani 1 1 d . . . . .
H46A H 0.842993 0.620899 -0.001636 0.057 Uiso 1 1 calc R U . . .
H46B H 0.787701 0.638465 -0.065874 0.057 Uiso 1 1 calc R U . . .
H46C H 0.748984 0.575923 -0.007797 0.057 Uiso 1 1 calc R U . . .
C47 C 0.7587(6) 0.7940(5) -0.0173(4) 0.040(2) Uani 1 1 d . . . . .
H47A H 0.715863 0.844132 -0.002685 0.060 Uiso 1 1 calc R U . . .
H47B H 0.767327 0.806590 -0.062343 0.060 Uiso 1 1 calc R U . . .
H47C H 0.822315 0.785422 0.002095 0.060 Uiso 1 1 calc R U . . .
C48 C 0.6142(5) 0.7218(6) -0.0293(4) 0.035(2) Uani 1 1 d . . . . .
H48A H 0.584352 0.668689 -0.015620 0.053 Uiso 1 1 calc R U . . .
H48B H 0.622196 0.730358 -0.074487 0.053 Uiso 1 1 calc R U . . .
H48C H 0.572172 0.773836 -0.016663 0.053 Uiso 1 1 calc R U . . .
C49 C 0.9482(5) 0.5621(5) 0.1292(3) 0.0281(18) Uani 1 1 d . . . . .
C50 C 0.9744(6) 0.4695(5) 0.1115(4) 0.038(2) Uani 1 1 d . . . . .
H50A H 0.942621 0.427647 0.140730 0.057 Uiso 1 1 calc R U . . .
H50B H 1.045271 0.450997 0.112733 0.057 Uiso 1 1 calc R U . . .
H50C H 0.952155 0.470154 0.069622 0.057 Uiso 1 1 calc R U . . .
C51 C 0.9967(5) 0.6276(6) 0.0825(4) 0.040(2) Uani 1 1 d . . . . .
H51A H 0.977352 0.624307 0.040552 0.060 Uiso 1 1 calc R U . . .
H51B H 1.067714 0.612079 0.085331 0.060 Uiso 1 1 calc R U . . .
H51C H 0.975838 0.688084 0.091702 0.060 Uiso 1 1 calc R U . . .
C52 C 0.9798(5) 0.5648(6) 0.1943(4) 0.038(2) Uani 1 1 d . . . . .
H52A H 0.956241 0.623868 0.205573 0.057 Uiso 1 1 calc R U . . .
H52B H 1.051136 0.552463 0.195874 0.057 Uiso 1 1 calc R U . . .
H52C H 0.952332 0.519944 0.223531 0.057 Uiso 1 1 calc R U . . .
C61 C 0.6253(5) 0.3954(5) 0.1182(3) 0.0261(17) Uani 1 1 d . . . . .
C62 C 0.7326(5) 0.3913(5) 0.0985(4) 0.0335(19) Uani 1 1 d . . . . .
H62A H 0.748277 0.451710 0.089918 0.050 Uiso 1 1 calc R U . . .
H62B H 0.744893 0.363196 0.061145 0.050 Uiso 1 1 calc R U . . .
H62C H 0.773538 0.356517 0.131813 0.050 Uiso 1 1 calc R U . . .
C63 C 0.5628(5) 0.4464(6) 0.0641(3) 0.0343(19) Uani 1 1 d . . . . .
H63A H 0.493553 0.447872 0.075546 0.051 Uiso 1 1 calc R U . . .
H63B H 0.578098 0.416660 0.027670 0.051 Uiso 1 1 calc R U . . .
H63C H 0.576725 0.507330 0.054732 0.051 Uiso 1 1 calc R U . . .
C64 C 0.5998(6) 0.3026(5) 0.1381(4) 0.040(2) Uani 1 1 d . . . . .
H64A H 0.640014 0.271998 0.172999 0.060 Uiso 1 1 calc R U . . .
H64B H 0.612125 0.268748 0.103452 0.060 Uiso 1 1 calc R U . . .
H64C H 0.530692 0.307425 0.150692 0.060 Uiso 1 1 calc R U . . .
C65 C 0.4870(6) 0.3366(5) 0.3095(4) 0.037(2) Uani 1 1 d . . . . .
C66 C 0.5960(6) 0.3189(5) 0.3235(4) 0.039(2) Uani 1 1 d . . . . .
H66A H 0.633144 0.295025 0.288890 0.058 Uiso 1 1 calc R U . . .
H66B H 0.607660 0.275810 0.361317 0.058 Uiso 1 1 calc R U . . .
H66C H 0.617046 0.374591 0.329081 0.058 Uiso 1 1 calc R U . . .
C67 C 0.4295(6) 0.3846(6) 0.3583(4) 0.045(2) Uani 1 1 d . . . . .
H67A H 0.444127 0.445191 0.354122 0.068 Uiso 1 1 calc R U . . .
H67B H 0.447681 0.352764 0.399456 0.068 Uiso 1 1 calc R U . . .
H67C H 0.359632 0.386812 0.352766 0.068 Uiso 1 1 calc R U . . .
C68 C 0.4519(7) 0.2491(6) 0.3057(4) 0.051(3) Uani 1 1 d . . . . .
H68A H 0.383831 0.261230 0.292845 0.077 Uiso 1 1 calc R U . . .
H68B H 0.456751 0.211774 0.346332 0.077 Uiso 1 1 calc R U . . .
H68C H 0.492502 0.217997 0.275414 0.077 Uiso 1 1 calc R U . . .
C69 C 0.3271(5) 0.5427(5) 0.1719(4) 0.0326(19) Uani 1 1 d . . . . .
C70 C 0.2905(6) 0.6216(6) 0.1246(4) 0.043(2) Uani 1 1 d . . . . .
H70A H 0.317436 0.673378 0.132500 0.064 Uiso 1 1 calc R U . . .
H70B H 0.219120 0.634246 0.127357 0.064 Uiso 1 1 calc R U . . .
H70C H 0.311101 0.608394 0.083150 0.064 Uiso 1 1 calc R U . . .
C71 C 0.2923(6) 0.5596(6) 0.2359(4) 0.046(2) Uani 1 1 d . . . . .
H71A H 0.312518 0.506051 0.265693 0.069 Uiso 1 1 calc R U . . .
H71B H 0.221019 0.574748 0.236839 0.069 Uiso 1 1 calc R U . . .
H71C H 0.320769 0.608984 0.246640 0.069 Uiso 1 1 calc R U . . .
C72 C 0.2972(6) 0.4589(6) 0.1570(4) 0.046(2) Uani 1 1 d . . . . .
H72A H 0.321445 0.449195 0.115440 0.069 Uiso 1 1 calc R U . . .
H72B H 0.225873 0.464839 0.158658 0.069 Uiso 1 1 calc R U . . .
H72C H 0.324813 0.408206 0.187258 0.069 Uiso 1 1 calc R U . . .
C81 C 0.9540(6) 0.1845(5) 0.1339(4) 0.036(2) Uani 1 1 d . . . . .
C82 C 0.8698(7) 0.1349(6) 0.1258(4) 0.050(2) Uani 1 1 d . . . . .
H82A H 0.850931 0.104051 0.166092 0.075 Uiso 1 1 calc R U . . .
H82B H 0.890780 0.091401 0.097709 0.075 Uiso 1 1 calc R U . . .
H82C H 0.813898 0.177435 0.108477 0.075 Uiso 1 1 calc R U . . .
C83 C 0.9804(7) 0.2330(6) 0.0702(4) 0.055(3) Uani 1 1 d . . . . .
H83A H 0.922511 0.272777 0.052783 0.082 Uiso 1 1 calc R U . . .
H83B H 1.003715 0.189429 0.042513 0.082 Uiso 1 1 calc R U . . .
H83C H 1.031721 0.267902 0.074496 0.082 Uiso 1 1 calc R U . . .
C84 C 1.0416(7) 0.1173(6) 0.1602(4) 0.054(3) Uani 1 1 d . . . . .
H84A H 1.095318 0.148741 0.165993 0.080 Uiso 1 1 calc R U . . .
H84B H 1.062597 0.074853 0.131400 0.080 Uiso 1 1 calc R U . . .
H84C H 1.022838 0.085302 0.200132 0.080 Uiso 1 1 calc R U . . .
C85 C 0.8260(6) 0.1084(5) 0.3193(4) 0.0328(19) Uani 1 1 d . . . . .
C86 C 0.9118(6) 0.0317(5) 0.3208(4) 0.048(2) Uani 1 1 d . . . . .
H86A H 0.912909 0.004711 0.283073 0.072 Uiso 1 1 calc R U . . .
H86B H 0.904389 -0.013135 0.356978 0.072 Uiso 1 1 calc R U . . .
H86C H 0.973004 0.054318 0.323327 0.072 Uiso 1 1 calc R U . . .
C87 C 0.7308(6) 0.0739(6) 0.3129(5) 0.050(2) Uani 1 1 d . . . . .
H87A H 0.675749 0.122580 0.313441 0.074 Uiso 1 1 calc R U . . .
H87B H 0.723161 0.026580 0.347443 0.074 Uiso 1 1 calc R U . . .
H87C H 0.732326 0.050280 0.273797 0.074 Uiso 1 1 calc R U . . .
C88 C 0.8217(7) 0.1507(6) 0.3778(4) 0.049(2) Uani 1 1 d . . . . .
H88A H 0.885529 0.166313 0.384152 0.073 Uiso 1 1 calc R U . . .
H88B H 0.804526 0.108469 0.413274 0.073 Uiso 1 1 calc R U . . .
H88C H 0.772338 0.204412 0.373633 0.073 Uiso 1 1 calc R U . . .
C89 C 1.0756(5) 0.2562(5) 0.3057(4) 0.0319(19) Uani 1 1 d . . . . .
C90 C 1.1592(6) 0.1808(6) 0.3294(4) 0.046(2) Uani 1 1 d . . . . .
H90A H 1.134464 0.140307 0.363204 0.069 Uiso 1 1 calc R U . . .
H90B H 1.211808 0.206417 0.344372 0.069 Uiso 1 1 calc R U . . .
H90C H 1.184327 0.147994 0.295545 0.069 Uiso 1 1 calc R U . . .
C91 C 1.1134(7) 0.3190(6) 0.2522(5) 0.062(3) Uani 1 1 d . . . . .
H91A H 1.137501 0.285823 0.218359 0.093 Uiso 1 1 calc R U . . .
H91B H 1.166586 0.344547 0.266491 0.093 Uiso 1 1 calc R U . . .
H91C H 1.060313 0.366800 0.237475 0.093 Uiso 1 1 calc R U . . .
C92 C 1.0345(7) 0.3053(7) 0.3578(5) 0.065(3) Uani 1 1 d . . . . .
H92A H 0.979578 0.351049 0.343029 0.098 Uiso 1 1 calc R U . . .
H92B H 1.085253 0.333347 0.372686 0.098 Uiso 1 1 calc R U . . .
H92C H 1.012061 0.263402 0.391686 0.098 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 O21 2.381(5) . ?
Sm1 O61 2.412(4) . ?
Sm1 O41 2.430(5) . ?
Sm1 O1 2.601(4) . ?
Sm1 O4 2.602(5) . ?
Sm1 Si1 3.295(2) . ?
Sm1 Sm2 3.5676(6) . ?
Sm1 K1 3.6239(17) . ?
Sm2 O81 2.356(5) . ?
Sm2 O1 2.426(5) . ?
Sm2 O41 2.641(5) . ?
Sm2 O62 2.648(4) . ?
Sm2 O61 2.684(5) . ?
Sm2 O44 2.880(5) . ?
Sm2 Si4 3.344(2) . ?
Sm2 Si3 3.3968(19) . ?
K1 O21 2.738(5) . ?
K1 O43 2.740(5) . ?
K1 O41 2.766(5) . ?
K1 O22 2.783(5) . ?
K1 O64 2.804(5) . ?
K1 Si2 3.402(3) . ?
K1 Si3 3.430(2) . ?
K1 Si4 3.571(3) . ?
Si1 O1 1.588(5) . ?
Si1 O3 1.627(5) . ?
Si1 O2 1.640(5) . ?
Si1 O4 1.678(5) . ?
Si2 O21 1.583(5) . ?
Si2 O23 1.631(5) . ?
Si2 O24 1.639(5) . ?
Si2 O22 1.672(5) . ?
Si3 O41 1.580(5) . ?
Si3 O42 1.618(5) . ?
Si3 O43 1.658(5) . ?
Si3 O44 1.663(5) . ?
Si4 O61 1.582(5) . ?
Si4 O63 1.631(5) . ?
Si4 O64 1.645(5) . ?
Si4 O62 1.669(5) . ?
Si5 O81 1.572(5) . ?
Si5 O84 1.629(5) . ?
Si5 O83 1.647(5) . ?
Si5 O82 1.657(6) . ?
O2 C1 1.445(8) . ?
O3 C5 1.441(9) . ?
O4 C9 1.486(9) . ?
O22 C21 1.455(8) . ?
O23 C25 1.448(9) . ?
O24 C29 1.440(8) . ?
O42 C41 1.456(9) . ?
O43 C45 1.456(8) . ?
O44 C49 1.462(8) . ?
O62 C61 1.453(8) . ?
O63 C65 1.445(9) . ?
O64 C69 1.459(8) . ?
O82 C81 1.441(9) . ?
O83 C85 1.433(9) . ?
O84 C89 1.449(9) . ?
C1 C3 1.505(11) . ?
C1 C4 1.534(10) . ?
C1 C2 1.534(10) . ?
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 1.525(11) . ?
C5 C7 1.530(10) . ?
C5 C8 1.538(11) . ?
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(11) . ?
C9 C11 1.526(12) . ?
C9 C12 1.529(12) . ?
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 1.506(11) . ?
C21 C24 1.510(11) . ?
C21 C23 1.518(11) . ?
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 1.523(10) . ?
C25 C28 1.523(10) . ?
C25 C27 1.529(11) . ?
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 1.516(11) . ?
C29 C32 1.521(12) . ?
C29 C31 1.530(11) . ?
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 1.504(11) . ?
C41 C44 1.523(11) . ?
C41 C43 1.525(11) . ?
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 C48 1.519(10) . ?
C45 C47 1.519(10) . ?
C45 C46 1.539(10) . ?
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 C50 1.521(11) . ?
C49 C52 1.522(10) . ?
C49 C51 1.536(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C64 1.526(10) . ?
C61 C62 1.527(10) . ?
C61 C63 1.536(10) . ?
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 C67 1.514(11) . ?
C65 C68 1.527(11) . ?
C65 C66 1.532(11) . ?
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 1.504(11) . ?
C69 C71 1.505(11) . ?
C69 C72 1.511(11) . ?
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 . ?
C81 C82 1.534(11) . ?
C81 C84 1.534(11) . ?
C81 C83 1.536(11) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C88 1.520(11) . ?
C85 C87 1.529(11) . ?
C85 C86 1.532(11) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C92 1.505(12) . ?
C89 C91 1.530(11) . ?
C89 C90 1.547(10) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 Sm1 O61 104.05(16) . . ?
O21 Sm1 O41 89.85(16) . . ?
O61 Sm1 O41 78.04(15) . . ?
O21 Sm1 O1 166.79(15) . . ?
O61 Sm1 O1 77.50(15) . . ?
O41 Sm1 O1 77.57(15) . . ?
O21 Sm1 O4 128.39(15) . . ?
O61 Sm1 O4 119.52(16) . . ?
O41 Sm1 O4 123.47(15) . . ?
O1 Sm1 O4 58.45(15) . . ?
O21 Sm1 Si1 156.36(12) . . ?
O61 Sm1 Si1 99.10(12) . . ?
O41 Sm1 Si1 99.65(11) . . ?
O1 Sm1 Si1 28.24(11) . . ?
O4 Sm1 Si1 30.25(11) . . ?
O21 Sm1 Sm2 129.02(12) . . ?
O61 Sm1 Sm2 48.77(11) . . ?
O41 Sm1 Sm2 47.75(11) . . ?
O1 Sm1 Sm2 42.85(10) . . ?
O4 Sm1 Sm2 101.27(11) . . ?
Si1 Sm1 Sm2 71.09(4) . . ?
O21 Sm1 K1 49.08(12) . . ?
O61 Sm1 K1 69.61(12) . . ?
O41 Sm1 K1 49.73(11) . . ?
O1 Sm1 K1 121.62(10) . . ?
O4 Sm1 K1 168.93(11) . . ?
Si1 Sm1 K1 148.27(5) . . ?
Sm2 Sm1 K1 79.95(3) . . ?
O81 Sm2 O1 109.50(17) . . ?
O81 Sm2 O41 162.11(16) . . ?
O1 Sm2 O41 76.85(15) . . ?
O81 Sm2 O62 100.31(16) . . ?
O1 Sm2 O62 132.48(15) . . ?
O41 Sm2 O62 86.00(14) . . ?
O81 Sm2 O61 127.55(16) . . ?
O1 Sm2 O61 75.68(14) . . ?
O41 Sm2 O61 69.85(14) . . ?
O62 Sm2 O61 56.80(14) . . ?
O81 Sm2 O44 106.35(15) . . ?
O1 Sm2 O44 109.15(14) . . ?
O41 Sm2 O44 56.05(13) . . ?
O62 Sm2 O44 96.30(13) . . ?
O61 Sm2 O44 121.40(13) . . ?
O81 Sm2 Si4 113.62(12) . . ?
O1 Sm2 Si4 103.18(11) . . ?
O41 Sm2 Si4 79.91(10) . . ?
O62 Sm2 Si4 29.53(11) . . ?
O61 Sm2 Si4 27.78(10) . . ?
O44 Sm2 Si4 114.93(9) . . ?
O81 Sm2 Si3 135.51(13) . . ?
O1 Sm2 Si3 92.21(11) . . ?
O41 Sm2 Si3 26.78(10) . . ?
O62 Sm2 Si3 91.44(11) . . ?
O61 Sm2 Si3 94.73(10) . . ?
O44 Sm2 Si3 29.27(9) . . ?
Si4 Sm2 Si3 97.52(5) . . ?
O81 Sm2 Sm1 151.78(13) . . ?
O1 Sm2 Sm1 46.80(10) . . ?
O41 Sm2 Sm1 42.92(10) . . ?
O62 Sm2 Sm1 91.62(10) . . ?
O61 Sm2 Sm1 42.53(9) . . ?
O44 Sm2 Sm1 97.53(9) . . ?
Si4 Sm2 Sm1 67.42(4) . . ?
Si3 Sm2 Sm1 68.79(4) . . ?
O21 K1 O43 115.71(14) . . ?
O21 K1 O41 76.22(14) . . ?
O43 K1 O41 55.30(13) . . ?
O21 K1 O22 55.83(14) . . ?
O43 K1 O22 121.09(15) . . ?
O41 K1 O22 124.79(15) . . ?
O21 K1 O64 98.12(15) . . ?
O43 K1 O64 127.77(15) . . ?
O41 K1 O64 100.89(14) . . ?
O22 K1 O64 110.64(14) . . ?
O21 K1 Si2 27.22(10) . . ?
O43 K1 Si2 118.06(11) . . ?
O41 K1 Si2 97.84(11) . . ?
O22 K1 Si2 29.24(10) . . ?
O64 K1 Si2 110.24(12) . . ?
O21 K1 Si3 94.60(11) . . ?
O43 K1 Si3 28.48(10) . . ?
O41 K1 Si3 26.92(10) . . ?
O22 K1 Si3 126.20(11) . . ?
O64 K1 Si3 117.94(11) . . ?
Si2 K1 Si3 108.15(6) . . ?
O21 K1 Si4 92.57(11) . . ?
O43 K1 Si4 109.34(11) . . ?
O41 K1 Si4 74.32(10) . . ?
O22 K1 Si4 128.01(11) . . ?
O64 K1 Si4 26.59(10) . . ?
Si2 K1 Si4 114.53(6) . . ?
Si3 K1 Si4 92.76(6) . . ?
O21 K1 Sm1 41.07(10) . . ?
O43 K1 Sm1 96.00(10) . . ?
O41 K1 Sm1 42.08(10) . . ?
O22 K1 Sm1 96.90(11) . . ?
O64 K1 Sm1 84.05(11) . . ?
Si2 K1 Sm1 68.00(5) . . ?
Si3 K1 Sm1 67.79(4) . . ?
Si4 K1 Sm1 64.52(4) . . ?
O1 Si1 O3 117.5(3) . . ?
O1 Si1 O2 115.9(3) . . ?
O3 Si1 O2 105.8(3) . . ?
O1 Si1 O4 102.1(3) . . ?
O3 Si1 O4 103.8(3) . . ?
O2 Si1 O4 111.2(3) . . ?
O1 Si1 Sm1 50.79(17) . . ?
O3 Si1 Sm1 121.5(2) . . ?
O2 Si1 Sm1 131.80(19) . . ?
O4 Si1 Sm1 51.38(17) . . ?
O21 Si2 O23 115.9(3) . . ?
O21 Si2 O24 115.5(3) . . ?
O23 Si2 O24 103.5(3) . . ?
O21 Si2 O22 105.1(3) . . ?
O23 Si2 O22 104.8(3) . . ?
O24 Si2 O22 111.6(3) . . ?
O21 Si2 K1 52.33(18) . . ?
O23 Si2 K1 114.06(19) . . ?
O24 Si2 K1 142.0(2) . . ?
O22 Si2 K1 54.38(17) . . ?
O41 Si3 O42 118.0(3) . . ?
O41 Si3 O43 104.2(2) . . ?
O42 Si3 O43 111.8(3) . . ?
O41 Si3 O44 106.7(3) . . ?
O42 Si3 O44 106.6(3) . . ?
O43 Si3 O44 109.2(3) . . ?
O41 Si3 Sm2 48.88(17) . . ?
O42 Si3 Sm2 128.8(2) . . ?
O43 Si3 Sm2 119.39(18) . . ?
O44 Si3 Sm2 57.87(17) . . ?
O41 Si3 K1 52.44(17) . . ?
O42 Si3 K1 129.0(2) . . ?
O43 Si3 K1 52.00(16) . . ?
O44 Si3 K1 124.34(17) . . ?
Sm2 Si3 K1 85.19(5) . . ?
O61 Si4 O63 116.6(3) . . ?
O61 Si4 O64 115.1(3) . . ?
O63 Si4 O64 105.4(3) . . ?
O61 Si4 O62 102.5(2) . . ?
O63 Si4 O62 111.5(3) . . ?
O64 Si4 O62 105.3(3) . . ?
O61 Si4 Sm2 52.22(18) . . ?
O63 Si4 Sm2 121.40(19) . . ?
O64 Si4 Sm2 132.35(18) . . ?
O62 Si4 Sm2 51.46(16) . . ?
O61 Si4 K1 77.76(18) . . ?
O63 Si4 K1 154.8(2) . . ?
O64 Si4 K1 49.73(16) . . ?
O62 Si4 K1 83.08(17) . . ?
Sm2 Si4 K1 83.79(5) . . ?
O81 Si5 O84 115.8(3) . . ?
O81 Si5 O83 115.6(3) . . ?
O84 Si5 O83 104.6(3) . . ?
O81 Si5 O82 106.2(3) . . ?
O84 Si5 O82 109.6(3) . . ?
O83 Si5 O82 104.4(3) . . ?
Si1 O1 Sm2 168.7(3) . . ?
Si1 O1 Sm1 101.0(2) . . ?
Sm2 O1 Sm1 90.35(14) . . ?
C1 O2 Si1 130.9(4) . . ?
C5 O3 Si1 132.2(5) . . ?
C9 O4 Si1 130.6(5) . . ?
C9 O4 Sm1 129.8(4) . . ?
Si1 O4 Sm1 98.4(2) . . ?
Si2 O21 Sm1 165.5(3) . . ?
Si2 O21 K1 100.5(2) . . ?
Sm1 O21 K1 89.85(15) . . ?
C21 O22 Si2 131.2(4) . . ?
C21 O22 K1 126.1(4) . . ?
Si2 O22 K1 96.4(2) . . ?
C25 O23 Si2 132.6(5) . . ?
C29 O24 Si2 134.9(5) . . ?
Si3 O41 Sm1 157.6(3) . . ?
Si3 O41 Sm2 104.3(2) . . ?
Sm1 O41 Sm2 89.33(14) . . ?
Si3 O41 K1 100.6(2) . . ?
Sm1 O41 K1 88.19(14) . . ?
Sm2 O41 K1 117.38(16) . . ?
C41 O42 Si3 138.3(5) . . ?
C45 O43 Si3 135.6(4) . . ?
C45 O43 K1 124.9(4) . . ?
Si3 O43 K1 99.5(2) . . ?
C49 O44 Si3 134.3(4) . . ?
C49 O44 Sm2 111.7(4) . . ?
Si3 O44 Sm2 92.9(2) . . ?
Si4 O61 Sm1 147.3(3) . . ?
Si4 O61 Sm2 100.0(2) . . ?
Sm1 O61 Sm2 88.70(13) . . ?
C61 O62 Si4 133.4(4) . . ?
C61 O62 Sm2 126.9(4) . . ?
Si4 O62 Sm2 99.0(2) . . ?
C65 O63 Si4 130.0(5) . . ?
C69 O64 Si4 131.1(5) . . ?
C69 O64 K1 116.9(4) . . ?
Si4 O64 K1 103.7(2) . . ?
Si5 O81 Sm2 158.3(3) . . ?
C81 O82 Si5 133.1(5) . . ?
C85 O83 Si5 133.2(5) . . ?
C89 O84 Si5 132.8(5) . . ?
O2 C1 C3 106.7(6) . . ?
O2 C1 C4 110.0(6) . . ?
C3 C1 C4 111.5(7) . . ?
O2 C1 C2 107.2(6) . . ?
C3 C1 C2 110.7(7) . . ?
C4 C1 C2 110.7(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 110.5(6) . . ?
O3 C5 C7 108.6(6) . . ?
C6 C5 C7 112.5(7) . . ?
O3 C5 C8 104.7(6) . . ?
C6 C5 C8 110.2(7) . . ?
C7 C5 C8 110.0(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 111.6(7) . . ?
O4 C9 C11 109.1(7) . . ?
C10 C9 C11 109.6(7) . . ?
O4 C9 C12 105.0(7) . . ?
C10 C9 C12 111.4(8) . . ?
C11 C9 C12 110.0(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 106.5(6) . . ?
O22 C21 C24 111.2(6) . . ?
C22 C21 C24 109.8(7) . . ?
O22 C21 C23 109.1(6) . . ?
C22 C21 C23 110.0(7) . . ?
C24 C21 C23 110.2(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 105.3(6) . . ?
O23 C25 C28 110.4(6) . . ?
C26 C25 C28 109.3(7) . . ?
O23 C25 C27 109.8(6) . . ?
C26 C25 C27 109.9(7) . . ?
C28 C25 C27 112.0(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 111.4(6) . . ?
O24 C29 C32 107.6(7) . . ?
C30 C29 C32 112.3(8) . . ?
O24 C29 C31 105.3(7) . . ?
C30 C29 C31 108.9(7) . . ?
C32 C29 C31 111.2(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 106.5(7) . . ?
O42 C41 C44 111.3(6) . . ?
C42 C41 C44 112.2(8) . . ?
O42 C41 C43 108.6(7) . . ?
C42 C41 C43 108.8(7) . . ?
C44 C41 C43 109.3(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C48 105.1(5) . . ?
O43 C45 C47 110.3(6) . . ?
C48 C45 C47 110.8(6) . . ?
O43 C45 C46 109.7(6) . . ?
C48 C45 C46 109.2(6) . . ?
C47 C45 C46 111.5(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 105.3(6) . . ?
O44 C49 C52 108.8(6) . . ?
C50 C49 C52 111.8(7) . . ?
O44 C49 C51 111.8(6) . . ?
C50 C49 C51 109.1(6) . . ?
C52 C49 C51 109.9(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 C64 109.9(6) . . ?
O62 C61 C62 105.5(6) . . ?
C64 C61 C62 111.4(7) . . ?
O62 C61 C63 110.2(6) . . ?
C64 C61 C63 111.3(6) . . ?
C62 C61 C63 108.4(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C67 109.3(7) . . ?
O63 C65 C68 105.2(7) . . ?
C67 C65 C68 111.2(7) . . ?
O63 C65 C66 110.9(6) . . ?
C67 C65 C66 110.3(7) . . ?
C68 C65 C66 109.8(7) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O64 C69 C70 106.0(6) . . ?
O64 C69 C71 108.9(6) . . ?
C70 C69 C71 110.5(7) . . ?
O64 C69 C72 108.8(6) . . ?
C70 C69 C72 111.2(7) . . ?
C71 C69 C72 111.3(7) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O82 C81 C82 110.9(7) . . ?
O82 C81 C84 112.7(7) . . ?
C82 C81 C84 109.1(7) . . ?
O82 C81 C83 105.5(6) . . ?
C82 C81 C83 108.0(7) . . ?
C84 C81 C83 110.5(7) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O83 C85 C88 110.6(6) . . ?
O83 C85 C87 105.1(7) . . ?
C88 C85 C87 109.9(7) . . ?
O83 C85 C86 111.0(6) . . ?
C88 C85 C86 110.6(7) . . ?
C87 C85 C86 109.6(7) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O84 C89 C92 109.6(6) . . ?
O84 C89 C91 110.2(7) . . ?
C92 C89 C91 111.2(8) . . ?
O84 C89 C90 106.1(6) . . ?
C92 C89 C90 109.8(7) . . ?
C91 C89 C90 109.8(7) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Si1 O1 Sm2 69.8(15) . . . . ?
O2 Si1 O1 Sm2 -56.5(15) . . . . ?
O4 Si1 O1 Sm2 -177.5(14) . . . . ?
Sm1 Si1 O1 Sm2 179.4(15) . . . . ?
O3 Si1 O1 Sm1 -109.6(3) . . . . ?
O2 Si1 O1 Sm1 124.0(2) . . . . ?
O4 Si1 O1 Sm1 3.1(3) . . . . ?
O1 Si1 O2 C1 -35.7(7) . . . . ?
O3 Si1 O2 C1 -167.7(6) . . . . ?
O4 Si1 O2 C1 80.3(6) . . . . ?
Sm1 Si1 O2 C1 23.8(7) . . . . ?
O1 Si1 O3 C5 -89.1(7) . . . . ?
O2 Si1 O3 C5 42.0(7) . . . . ?
O4 Si1 O3 C5 159.1(6) . . . . ?
Sm1 Si1 O3 C5 -148.0(5) . . . . ?
O1 Si1 O4 C9 -170.9(6) . . . . ?
O3 Si1 O4 C9 -48.3(7) . . . . ?
O2 Si1 O4 C9 64.9(7) . . . . ?
Sm1 Si1 O4 C9 -167.8(7) . . . . ?
O1 Si1 O4 Sm1 -3.1(3) . . . . ?
O3 Si1 O4 Sm1 119.5(2) . . . . ?
O2 Si1 O4 Sm1 -127.3(2) . . . . ?
O23 Si2 O21 Sm1 33.3(13) . . . . ?
O24 Si2 O21 Sm1 -88.1(12) . . . . ?
O22 Si2 O21 Sm1 148.5(11) . . . . ?
K1 Si2 O21 Sm1 134.7(12) . . . . ?
O23 Si2 O21 K1 -101.4(3) . . . . ?
O24 Si2 O21 K1 137.3(2) . . . . ?
O22 Si2 O21 K1 13.8(3) . . . . ?
O21 Si2 O22 C21 -165.9(6) . . . . ?
O23 Si2 O22 C21 -43.2(6) . . . . ?
O24 Si2 O22 C21 68.2(6) . . . . ?
K1 Si2 O22 C21 -152.4(7) . . . . ?
O21 Si2 O22 K1 -13.4(3) . . . . ?
O23 Si2 O22 K1 109.2(2) . . . . ?
O24 Si2 O22 K1 -139.4(2) . . . . ?
O21 Si2 O23 C25 -94.2(6) . . . . ?
O24 Si2 O23 C25 33.3(7) . . . . ?
O22 Si2 O23 C25 150.4(6) . . . . ?
K1 Si2 O23 C25 -152.4(6) . . . . ?
O21 Si2 O24 C29 -35.6(8) . . . . ?
O23 Si2 O24 C29 -163.4(7) . . . . ?
O22 Si2 O24 C29 84.4(7) . . . . ?
K1 Si2 O24 C29 25.1(9) . . . . ?
O42 Si3 O41 Sm1 7.5(8) . . . . ?
O43 Si3 O41 Sm1 -117.1(7) . . . . ?
O44 Si3 O41 Sm1 127.4(7) . . . . ?
Sm2 Si3 O41 Sm1 126.1(8) . . . . ?
K1 Si3 O41 Sm1 -111.8(8) . . . . ?
O42 Si3 O41 Sm2 -118.6(3) . . . . ?
O43 Si3 O41 Sm2 116.8(2) . . . . ?
O44 Si3 O41 Sm2 1.3(3) . . . . ?
K1 Si3 O41 Sm2 122.1(2) . . . . ?
O42 Si3 O41 K1 119.4(3) . . . . ?
O43 Si3 O41 K1 -5.3(3) . . . . ?
O44 Si3 O41 K1 -120.8(2) . . . . ?
Sm2 Si3 O41 K1 -122.1(2) . . . . ?
O41 Si3 O42 C41 -25.6(8) . . . . ?
O43 Si3 O42 C41 95.2(7) . . . . ?
O44 Si3 O42 C41 -145.5(7) . . . . ?
Sm2 Si3 O42 C41 -83.7(7) . . . . ?
K1 Si3 O42 C41 37.1(8) . . . . ?
O41 Si3 O43 C45 -174.4(6) . . . . ?
O42 Si3 O43 C45 57.1(7) . . . . ?
O44 Si3 O43 C45 -60.7(6) . . . . ?
Sm2 Si3 O43 C45 -123.9(6) . . . . ?
K1 Si3 O43 C45 -179.7(7) . . . . ?
O41 Si3 O43 K1 5.3(3) . . . . ?
O42 Si3 O43 K1 -123.2(2) . . . . ?
O44 Si3 O43 K1 119.1(2) . . . . ?
Sm2 Si3 O43 K1 55.8(2) . . . . ?
O41 Si3 O44 C49 -125.5(6) . . . . ?
O42 Si3 O44 C49 1.4(7) . . . . ?
O43 Si3 O44 C49 122.4(6) . . . . ?
Sm2 Si3 O44 C49 -124.4(6) . . . . ?
K1 Si3 O44 C49 178.9(5) . . . . ?
O41 Si3 O44 Sm2 -1.2(2) . . . . ?
O42 Si3 O44 Sm2 125.8(2) . . . . ?
O43 Si3 O44 Sm2 -113.2(2) . . . . ?
K1 Si3 O44 Sm2 -56.7(2) . . . . ?
O63 Si4 O61 Sm1 -146.1(4) . . . . ?
O64 Si4 O61 Sm1 -21.9(6) . . . . ?
O62 Si4 O61 Sm1 91.8(5) . . . . ?
Sm2 Si4 O61 Sm1 103.4(5) . . . . ?
K1 Si4 O61 Sm1 11.8(4) . . . . ?
O63 Si4 O61 Sm2 110.5(3) . . . . ?
O64 Si4 O61 Sm2 -125.3(2) . . . . ?
O62 Si4 O61 Sm2 -11.6(3) . . . . ?
K1 Si4 O61 Sm2 -91.61(14) . . . . ?
O61 Si4 O62 C61 -177.6(6) . . . . ?
O63 Si4 O62 C61 56.9(6) . . . . ?
O64 Si4 O62 C61 -56.9(6) . . . . ?
Sm2 Si4 O62 C61 170.6(7) . . . . ?
K1 Si4 O62 C61 -101.8(6) . . . . ?
O61 Si4 O62 Sm2 11.8(3) . . . . ?
O63 Si4 O62 Sm2 -113.7(2) . . . . ?
O64 Si4 O62 Sm2 132.5(2) . . . . ?
K1 Si4 O62 Sm2 87.55(13) . . . . ?
O61 Si4 O63 C65 -23.1(7) . . . . ?
O64 Si4 O63 C65 -152.1(6) . . . . ?
O62 Si4 O63 C65 94.2(6) . . . . ?
Sm2 Si4 O63 C65 37.1(7) . . . . ?
K1 Si4 O63 C65 -143.5(5) . . . . ?
O61 Si4 O64 C69 -100.7(6) . . . . ?
O63 Si4 O64 C69 29.1(7) . . . . ?
O62 Si4 O64 C69 147.2(6) . . . . ?
Sm2 Si4 O64 C69 -161.5(5) . . . . ?
K1 Si4 O64 C69 -146.1(7) . . . . ?
O61 Si4 O64 K1 45.3(3) . . . . ?
O63 Si4 O64 K1 175.2(2) . . . . ?
O62 Si4 O64 K1 -66.7(3) . . . . ?
Sm2 Si4 O64 K1 -15.4(3) . . . . ?
O84 Si5 O81 Sm2 158.5(7) . . . . ?
O83 Si5 O81 Sm2 -78.7(9) . . . . ?
O82 Si5 O81 Sm2 36.6(9) . . . . ?
O81 Si5 O82 C81 -169.4(6) . . . . ?
O84 Si5 O82 C81 64.8(7) . . . . ?
O83 Si5 O82 C81 -46.7(7) . . . . ?
O81 Si5 O83 C85 -100.1(7) . . . . ?
O84 Si5 O83 C85 28.5(7) . . . . ?
O82 Si5 O83 C85 143.6(7) . . . . ?
O81 Si5 O84 C89 -27.1(8) . . . . ?
O83 Si5 O84 C89 -155.5(6) . . . . ?
O82 Si5 O84 C89 93.0(7) . . . . ?
Si1 O2 C1 C3 -157.9(5) . . . . ?
Si1 O2 C1 C4 -36.9(9) . . . . ?
Si1 O2 C1 C2 83.5(7) . . . . ?
Si1 O3 C5 C6 36.8(9) . . . . ?
Si1 O3 C5 C7 -87.0(8) . . . . ?
Si1 O3 C5 C8 155.4(6) . . . . ?
Si1 O4 C9 C10 -36.8(10) . . . . ?
Sm1 O4 C9 C10 158.9(5) . . . . ?
Si1 O4 C9 C11 84.5(8) . . . . ?
Sm1 O4 C9 C11 -79.8(8) . . . . ?
Si1 O4 C9 C12 -157.6(6) . . . . ?
Sm1 O4 C9 C12 38.1(9) . . . . ?
Si2 O22 C21 C22 -167.8(6) . . . . ?
K1 O22 C21 C22 46.9(8) . . . . ?
Si2 O22 C21 C24 -48.2(9) . . . . ?
K1 O22 C21 C24 166.5(5) . . . . ?
Si2 O22 C21 C23 73.5(8) . . . . ?
K1 O22 C21 C23 -71.8(7) . . . . ?
Si2 O23 C25 C26 164.8(6) . . . . ?
Si2 O23 C25 C28 -77.4(8) . . . . ?
Si2 O23 C25 C27 46.5(9) . . . . ?
Si2 O24 C29 C30 54.2(10) . . . . ?
Si2 O24 C29 C32 -69.3(9) . . . . ?
Si2 O24 C29 C31 172.1(6) . . . . ?
Si3 O42 C41 C42 152.4(7) . . . . ?
Si3 O42 C41 C44 29.8(11) . . . . ?
Si3 O42 C41 C43 -90.6(8) . . . . ?
Si3 O43 C45 C48 -179.9(5) . . . . ?
K1 O43 C45 C48 0.4(7) . . . . ?
Si3 O43 C45 C47 -60.5(8) . . . . ?
K1 O43 C45 C47 119.8(5) . . . . ?
Si3 O43 C45 C46 62.8(8) . . . . ?
K1 O43 C45 C46 -116.9(5) . . . . ?
Si3 O44 C49 C50 -167.6(5) . . . . ?
Sm2 O44 C49 C50 74.8(6) . . . . ?
Si3 O44 C49 C52 72.4(8) . . . . ?
Sm2 O44 C49 C52 -45.2(7) . . . . ?
Si3 O44 C49 C51 -49.2(9) . . . . ?
Sm2 O44 C49 C51 -166.8(5) . . . . ?
Si4 O62 C61 C64 -59.6(8) . . . . ?
Sm2 O62 C61 C64 108.7(6) . . . . ?
Si4 O62 C61 C62 -179.8(5) . . . . ?
Sm2 O62 C61 C62 -11.5(7) . . . . ?
Si4 O62 C61 C63 63.3(8) . . . . ?
Sm2 O62 C61 C63 -128.3(5) . . . . ?
Si4 O63 C65 C67 80.6(8) . . . . ?
Si4 O63 C65 C68 -159.9(5) . . . . ?
Si4 O63 C65 C66 -41.2(9) . . . . ?
Si4 O64 C69 C70 166.0(5) . . . . ?
K1 O64 C69 C70 23.4(7) . . . . ?
Si4 O64 C69 C71 47.0(9) . . . . ?
K1 O64 C69 C71 -95.5(6) . . . . ?
Si4 O64 C69 C72 -74.4(8) . . . . ?
K1 O64 C69 C72 143.1(5) . . . . ?
Si5 O82 C81 C82 74.3(9) . . . . ?
Si5 O82 C81 C84 -48.3(10) . . . . ?
Si5 O82 C81 C83 -169.0(6) . . . . ?
Si5 O83 C85 C88 47.6(10) . . . . ?
Si5 O83 C85 C87 166.2(6) . . . . ?
Si5 O83 C85 C86 -75.5(9) . . . . ?
Si5 O84 C89 C92 69.9(9) . . . . ?
Si5 O84 C89 C91 -52.8(9) . . . . ?
Si5 O84 C89 C90 -171.5(6) . . . . ?

_refine_diff_density_max         1.223
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.161





_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_aw57
_database_code_depnum_ccdc_archive 'CCDC 1843440'

_audit_update_record             
;
2018-05-22 deposited with the CCDC.
2018-08-09 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H118 O18 Si4 Sm2, C4 H10 O2'
_chemical_formula_sum            'C56 H128 O20 Si4 Sm2'
_chemical_formula_weight         1534.64

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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'

_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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'

_cell_length_a                   13.49276(16)
_cell_length_b                   13.49276(16)
_cell_length_c                   73.6861(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11617.6(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    90.0(3)
_cell_measurement_reflns_used    26128
_cell_measurement_theta_min      3.5900
_cell_measurement_theta_max      74.9820

_exptl_crystal_description       plate
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             4824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.028
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -3 4 0.0198
1 -1 -47 0.1792
-1 -1 47 0.1333
5 -8 -2 0.0478
-5 9 -7 0.0445
-3 -6 -10 0.0459
-3 -5 24 0.0933
2 3 -38 0.1426
8 -1 -6 0.0463
-9 3 -3 0.0051
-6 -3 -1 0.0236
-4 8 26 0.0789
_exptl_absorpt_coefficient_mu    12.347
_shelx_estimated_absorpt_T_min   0.111
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      90.0(3)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.5633
_diffrn_reflns_number            84451
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_max         76.075
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.779
_diffrn_reflns_point_group_measured_fraction_full 0.802
_reflns_number_total             12570
_reflns_number_gt                12086
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.551
_reflns_Friedel_fraction_max     0.558
_reflns_Friedel_fraction_full    0.601

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 3.10 (CCDC, 2017)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+156.8031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3214 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12570
_refine_ls_number_parameters     780
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.1870
_refine_ls_wR_factor_gt          0.1848
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.001
_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 0.75298(8) 0.62149(9) 0.52854(2) 0.0271(2) Uani 1 1 d . . . . .
Sm2 Sm 0.71137(7) 0.51175(8) 0.48404(2) 0.02103(18) Uani 1 1 d . . . . .
Si1 Si 0.7220(4) 0.3631(4) 0.53006(6) 0.0266(10) Uani 1 1 d . . . . .
Si2 Si 0.9060(4) 0.7922(4) 0.48838(6) 0.0252(9) Uani 1 1 d . . . . .
Si3 Si 0.4863(4) 0.5323(4) 0.49801(7) 0.0283(10) Uani 1 1 d . . . . .
Si4 Si 0.7454(5) 0.3629(4) 0.44272(6) 0.0302(10) Uani 1 1 d . . . . .
O1 O 0.7146(10) 0.4360(10) 0.51384(16) 0.027(2) Uani 1 1 d . . . . .
O2 O 0.7394(11) 0.4458(11) 0.54786(17) 0.032(3) Uani 1 1 d . . . . .
O3 O 0.8285(12) 0.3328(11) 0.52858(19) 0.039(3) Uani 1 1 d . . . . .
O4 O 0.6102(11) 0.2387(10) 0.53492(16) 0.031(3) Uani 1 1 d . . . . .
O21 O 0.8728(10) 0.6910(11) 0.50233(16) 0.031(3) Uani 1 1 d . . . . .
O22 O 0.8311(9) 0.7225(10) 0.47016(16) 0.026(2) Uani 1 1 d . . . . .
O23 O 0.8626(10) 0.8811(10) 0.49383(18) 0.032(3) Uani 1 1 d . . . . .
O24 O 1.0391(10) 0.8707(9) 0.48392(19) 0.031(3) Uani 1 1 d . . . . .
O41 O 0.6091(9) 0.5860(10) 0.50660(17) 0.028(3) Uani 1 1 d . . . . .
O42 O 0.4906(10) 0.4541(10) 0.48118(17) 0.032(3) Uani 1 1 d . . . . .
O43 O 0.3784(10) 0.4543(11) 0.51214(19) 0.038(3) Uani 1 1 d . . . . .
O44 O 0.4523(10) 0.6189(12) 0.48839(18) 0.035(3) Uani 1 1 d . . . . .
O61 O 0.7343(12) 0.3972(11) 0.46270(19) 0.043(3) Uani 1 1 d . . . . .
O62 O 0.8681(16) 0.4425(15) 0.4336(3) 0.070(5) Uani 1 1 d . . . . .
O63 O 0.7145(13) 0.2319(14) 0.43895(19) 0.046(4) Uani 1 1 d . . . . .
O64 O 0.6579(16) 0.3872(13) 0.4305(2) 0.056(4) Uani 1 1 d . . . . .
O81 O 0.7106(15) 0.7360(14) 0.5548(2) 0.059(4) Uani 1 1 d . . . . .
O82 O 0.9269(13) 0.7823(13) 0.54805(19) 0.050(4) Uani 1 1 d . . . . .
C1 C 0.7344(18) 0.4190(17) 0.5672(2) 0.036(4) Uani 1 1 d . . . . .
C2 C 0.6117(19) 0.3600(19) 0.5735(3) 0.042(4) Uani 1 1 d . . . . .
H2A H 0.583377 0.414174 0.573171 0.062 Uiso 1 1 calc R U . . .
H2B H 0.607164 0.332393 0.585947 0.062 Uiso 1 1 calc R U . . .
H2C H 0.564827 0.295095 0.565505 0.062 Uiso 1 1 calc R U . . .
C3 C 0.800(2) 0.5324(19) 0.5763(3) 0.050(5) Uani 1 1 d . . . . .
H3A H 0.878060 0.573718 0.571339 0.075 Uiso 1 1 calc R U . . .
H3B H 0.804276 0.520844 0.589401 0.075 Uiso 1 1 calc R U . . .
H3C H 0.762260 0.577022 0.574317 0.075 Uiso 1 1 calc R U . . .
C4 C 0.7915(19) 0.3442(18) 0.5706(3) 0.041(4) Uani 1 1 d . . . . .
H4A H 0.746290 0.269705 0.564651 0.062 Uiso 1 1 calc R U . . .
H4B H 0.794824 0.332848 0.583671 0.062 Uiso 1 1 calc R U . . .
H4C H 0.869275 0.383127 0.565600 0.062 Uiso 1 1 calc R U . . .
C5 C 0.9419(14) 0.4074(16) 0.5210(3) 0.034(4) Uani 1 1 d . . . . .
C6 C 0.9325(18) 0.384(2) 0.5007(3) 0.056(6) Uani 1 1 d . . . . .
H6A H 0.902722 0.301757 0.498660 0.084 Uiso 1 1 calc R U . . .
H6B H 1.008240 0.427600 0.495111 0.084 Uiso 1 1 calc R U . . .
H6C H 0.880363 0.406117 0.495267 0.084 Uiso 1 1 calc R U . . .
C7 C 0.9849(15) 0.5257(16) 0.5251(3) 0.039(4) Uani 1 1 d . . . . .
H7A H 0.939828 0.553098 0.518616 0.059 Uiso 1 1 calc R U . . .
H7B H 1.065192 0.570492 0.521389 0.059 Uiso 1 1 calc R U . . .
H7C H 0.978994 0.534470 0.538216 0.059 Uiso 1 1 calc R U . . .
C8 C 1.0132(17) 0.3607(19) 0.5304(3) 0.048(5) Uani 1 1 d . . . . .
H8A H 1.037329 0.395714 0.542420 0.073 Uiso 1 1 calc R U . . .
H8B H 1.080850 0.379463 0.523040 0.073 Uiso 1 1 calc R U . . .
H8C H 0.966333 0.277451 0.531685 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5730(15) 0.1263(13) 0.5285(3) 0.028(3) Uani 1 1 d . U . . .
C10 C 0.4502(16) 0.0508(19) 0.5342(3) 0.048(5) Uani 1 1 d . . . . .
H10A H 0.447542 0.029258 0.547005 0.072 Uiso 1 1 calc R U . . .
H10B H 0.414680 -0.018293 0.526706 0.072 Uiso 1 1 calc R U . . .
H10C H 0.408459 0.092428 0.532726 0.072 Uiso 1 1 calc R U . . .
C11 C 0.645(2) 0.081(2) 0.5377(3) 0.054(6) Uani 1 1 d . . . . .
H11A H 0.703963 0.088156 0.529278 0.081 Uiso 1 1 calc R U . . .
H11B H 0.594965 0.000792 0.540969 0.081 Uiso 1 1 calc R U . . .
H11C H 0.680438 0.126221 0.548630 0.081 Uiso 1 1 calc R U . . .
C12 C 0.584(2) 0.1266(19) 0.5082(3) 0.058(6) Uani 1 1 d . . . . .
H12A H 0.535874 0.154136 0.502690 0.087 Uiso 1 1 calc R U . . .
H12B H 0.558635 0.048767 0.503964 0.087 Uiso 1 1 calc R U . . .
H12C H 0.663791 0.177217 0.504733 0.087 Uiso 1 1 calc R U . . .
C21 C 0.8113(18) 0.7699(18) 0.4533(3) 0.039(4) Uani 1 1 d . . . . .
C22 C 0.777(2) 0.6777(19) 0.4402(3) 0.046(5) Uani 1 1 d . . . . .
H22A H 0.842107 0.667539 0.437379 0.069 Uiso 1 1 calc R U . . .
H22B H 0.750227 0.696862 0.429045 0.069 Uiso 1 1 calc R U . . .
H22C H 0.714614 0.606655 0.445294 0.069 Uiso 1 1 calc R U . . .
C23 C 0.7103(19) 0.787(2) 0.4575(3) 0.048(5) Uani 1 1 d . . . . .
H23A H 0.647010 0.716280 0.462386 0.071 Uiso 1 1 calc R U . . .
H23B H 0.685313 0.807746 0.446279 0.071 Uiso 1 1 calc R U . . .
H23C H 0.733523 0.848878 0.466367 0.071 Uiso 1 1 calc R U . . .
C24 C 0.9146(18) 0.8749(19) 0.4478(3) 0.049(5) Uani 1 1 d . . . . .
H24A H 0.937660 0.931910 0.457495 0.074 Uiso 1 1 calc R U . . .
H24B H 0.898906 0.904953 0.436711 0.074 Uiso 1 1 calc R U . . .
H24C H 0.976297 0.858292 0.445473 0.074 Uiso 1 1 calc R U . . .
C25 C 0.9163(17) 0.9906(18) 0.5021(3) 0.038(4) Uani 1 1 d . . . . .
C26 C 0.8200(17) 1.0050(19) 0.5095(3) 0.044(5) Uani 1 1 d . . . . .
H26A H 0.763203 0.988272 0.499950 0.067 Uiso 1 1 calc R U . . .
H26B H 0.850568 1.083953 0.513700 0.067 Uiso 1 1 calc R U . . .
H26C H 0.783755 0.952297 0.519681 0.067 Uiso 1 1 calc R U . . .
C27 C 0.976(2) 1.079(2) 0.4884(3) 0.061(7) Uani 1 1 d . . . . .
H27A H 1.043874 1.077528 0.484268 0.092 Uiso 1 1 calc R U . . .
H27B H 0.998625 1.154257 0.493714 0.092 Uiso 1 1 calc R U . . .
H27C H 0.924594 1.065439 0.478097 0.092 Uiso 1 1 calc R U . . .
C28 C 0.9947(18) 1.0003(15) 0.5180(3) 0.045(5) Uani 1 1 d . . . . .
H28A H 0.950643 0.939996 0.526890 0.068 Uiso 1 1 calc R U . . .
H28B H 1.024960 1.075329 0.523788 0.068 Uiso 1 1 calc R U . . .
H28C H 1.058259 0.991694 0.513463 0.068 Uiso 1 1 calc R U . . .
C29 C 1.1312(16) 0.8504(18) 0.4816(3) 0.042(4) Uani 1 1 d . . . . .
C30 C 1.0888(17) 0.731(2) 0.4739(3) 0.050(5) Uani 1 1 d . . . . .
H30A H 1.031255 0.674020 0.482089 0.076 Uiso 1 1 calc R U . . .
H30B H 1.153230 0.717317 0.472759 0.076 Uiso 1 1 calc R U . . .
H30C H 1.054580 0.725347 0.461958 0.076 Uiso 1 1 calc R U . . .
C31 C 1.184(2) 0.855(3) 0.5005(4) 0.066(7) Uani 1 1 d . . . . .
H31A H 1.228324 0.934838 0.504575 0.099 Uiso 1 1 calc R U . . .
H31B H 1.235055 0.822873 0.499619 0.099 Uiso 1 1 calc R U . . .
H31C H 1.123149 0.810681 0.509240 0.099 Uiso 1 1 calc R U . . .
C32 C 1.217(2) 0.942(3) 0.4687(5) 0.088(9) Uani 1 1 d . . . . .
H32A H 1.180719 0.935247 0.456959 0.132 Uiso 1 1 calc R U . . .
H32B H 1.283226 0.930906 0.467147 0.132 Uiso 1 1 calc R U . . .
H32C H 1.242764 1.017902 0.473855 0.132 Uiso 1 1 calc R U . . .
C41 C 0.4055(15) 0.3956(17) 0.4664(3) 0.039(4) Uani 1 1 d . . . . .
C42 C 0.4161(17) 0.2957(18) 0.4614(3) 0.047(5) Uani 1 1 d . . . . .
H42A H 0.488163 0.321312 0.454888 0.070 Uiso 1 1 calc R U . . .
H42B H 0.351798 0.244741 0.453583 0.070 Uiso 1 1 calc R U . . .
H42C H 0.415207 0.254486 0.472409 0.070 Uiso 1 1 calc R U . . .
C43 C 0.2845(17) 0.3536(18) 0.4738(3) 0.047(5) Uani 1 1 d . . . . .
H43A H 0.278973 0.325177 0.486172 0.070 Uiso 1 1 calc R U . . .
H43B H 0.228622 0.291735 0.466031 0.070 Uiso 1 1 calc R U . . .
H43C H 0.268784 0.417043 0.473768 0.070 Uiso 1 1 calc R U . . .
C44 C 0.424(2) 0.4754(19) 0.4518(3) 0.052(5) Uani 1 1 d . . . . .
H44A H 0.422923 0.542400 0.456696 0.078 Uiso 1 1 calc R U . . .
H44B H 0.363070 0.437911 0.442725 0.078 Uiso 1 1 calc R U . . .
H44C H 0.498225 0.499742 0.446073 0.078 Uiso 1 1 calc R U . . .
C45 C 0.3625(18) 0.364(2) 0.5245(3) 0.055(6) Uani 1 1 d . . . . .
C46 C 0.2409(18) 0.299(3) 0.5287(4) 0.075(8) Uani 1 1 d . . . . .
H46A H 0.218674 0.347177 0.535545 0.113 Uiso 1 1 calc R U . . .
H46B H 0.225064 0.231912 0.535914 0.113 Uiso 1 1 calc R U . . .
H46C H 0.196939 0.274363 0.517347 0.113 Uiso 1 1 calc R U . . .
C47 C 0.401(2) 0.284(3) 0.5160(4) 0.080(8) Uani 1 1 d . . . . .
H47A H 0.352105 0.243148 0.505648 0.120 Uiso 1 1 calc R U . . .
H47B H 0.395862 0.228474 0.525109 0.120 Uiso 1 1 calc R U . . .
H47C H 0.480884 0.329399 0.511862 0.120 Uiso 1 1 calc R U . . .
C48 C 0.4367(19) 0.416(3) 0.5409(4) 0.074(8) Uani 1 1 d . . . . .
H48A H 0.512893 0.426668 0.538581 0.112 Uiso 1 1 calc R U . . .
H48B H 0.402292 0.364693 0.551332 0.112 Uiso 1 1 calc R U . . .
H48C H 0.443205 0.490177 0.543603 0.112 Uiso 1 1 calc R U . . .
C49 C 0.4150(18) 0.6961(18) 0.4951(3) 0.043(4) Uani 1 1 d . U . . .
C50 C 0.287(2) 0.626(3) 0.4984(5) 0.087(10) Uani 1 1 d . . . . .
H50A H 0.248501 0.585009 0.487232 0.131 Uiso 1 1 calc R U . . .
H50B H 0.257766 0.676631 0.501922 0.131 Uiso 1 1 calc R U . . .
H50C H 0.271285 0.570300 0.508108 0.131 Uiso 1 1 calc R U . . .
C51 C 0.445(2) 0.7808(19) 0.4812(4) 0.060(6) Uani 1 1 d . . . . .
H51A H 0.514598 0.794096 0.475058 0.090 Uiso 1 1 calc R U . . .
H51B H 0.457128 0.852413 0.486657 0.090 Uiso 1 1 calc R U . . .
H51C H 0.382033 0.753701 0.472359 0.090 Uiso 1 1 calc R U . . .
C52 C 0.471(3) 0.746(3) 0.5129(4) 0.095(10) Uani 1 1 d . . . . .
H52A H 0.462350 0.684904 0.520971 0.143 Uiso 1 1 calc R U . . .
H52B H 0.433750 0.785719 0.518364 0.143 Uiso 1 1 calc R U . . .
H52C H 0.551933 0.800712 0.510932 0.143 Uiso 1 1 calc R U . . .
C61 C 0.977(2) 0.4425(18) 0.4354(3) 0.054(5) Uani 1 1 d . . . . .
C62 C 0.969(2) 0.349(2) 0.4231(4) 0.060(6) Uani 1 1 d . . . . .
H62A H 0.924441 0.274757 0.429093 0.090 Uiso 1 1 calc R U . . .
H62B H 1.045999 0.362899 0.420433 0.090 Uiso 1 1 calc R U . . .
H62C H 0.931078 0.348961 0.411712 0.090 Uiso 1 1 calc R U . . .
C63 C 1.060(3) 0.556(2) 0.4275(4) 0.074(8) Uani 1 1 d . . . . .
H63A H 1.060937 0.549993 0.414229 0.111 Uiso 1 1 calc R U . . .
H63B H 1.136491 0.581873 0.432312 0.111 Uiso 1 1 calc R U . . .
H63C H 1.036413 0.612301 0.430664 0.111 Uiso 1 1 calc R U . . .
C64 C 1.002(2) 0.430(2) 0.4535(4) 0.065(6) Uani 1 1 d . . . . .
H64A H 1.006381 0.492844 0.460780 0.097 Uiso 1 1 calc R U . . .
H64B H 1.075623 0.432173 0.453950 0.097 Uiso 1 1 calc R U . . .
H64C H 0.941720 0.356877 0.458247 0.097 Uiso 1 1 calc R U . . .
C65 C 0.6550(17) 0.1317(16) 0.4489(3) 0.035(4) Uani 1 1 d . . . . .
C66 C 0.5444(18) 0.1134(19) 0.4559(3) 0.047(5) Uani 1 1 d . . . . .
H66A H 0.558372 0.173104 0.464795 0.071 Uiso 1 1 calc R U . . .
H66B H 0.502845 0.038205 0.461747 0.071 Uiso 1 1 calc R U . . .
H66C H 0.498781 0.116895 0.445848 0.071 Uiso 1 1 calc R U . . .
C67 C 0.7308(19) 0.137(2) 0.4650(3) 0.051(5) Uani 1 1 d . . . . .
H67A H 0.801949 0.143657 0.460320 0.077 Uiso 1 1 calc R U . . .
H67B H 0.689884 0.067222 0.472233 0.077 Uiso 1 1 calc R U . . .
H67C H 0.748772 0.203737 0.472515 0.077 Uiso 1 1 calc R U . . .
C68 C 0.635(3) 0.035(2) 0.4369(3) 0.067(8) Uani 1 1 d . . . . .
H68A H 0.589312 0.032866 0.426386 0.101 Uiso 1 1 calc R U . . .
H68B H 0.593614 -0.037024 0.443625 0.101 Uiso 1 1 calc R U . . .
H68C H 0.708511 0.045446 0.432730 0.101 Uiso 1 1 calc R U . . .
C69 C 0.621(3) 0.368(2) 0.4119(3) 0.063(6) Uani 1 1 d . . . . .
C70 C 0.535(3) 0.245(3) 0.4098(5) 0.088(10) Uani 1 1 d . . . . .
H70A H 0.556647 0.199999 0.417602 0.133 Uiso 1 1 calc R U . . .
H70B H 0.533124 0.222529 0.397148 0.133 Uiso 1 1 calc R U . . .
H70C H 0.459883 0.232369 0.413409 0.133 Uiso 1 1 calc R U . . .
C71 C 0.719(3) 0.396(4) 0.4000(4) 0.109(12) Uani 1 1 d . . . . .
H71A H 0.781209 0.473267 0.402713 0.163 Uiso 1 1 calc R U . . .
H71B H 0.695920 0.391394 0.387313 0.163 Uiso 1 1 calc R U . . .
H71C H 0.745276 0.340886 0.402175 0.163 Uiso 1 1 calc R U . . .
C72 C 0.575(4) 0.438(4) 0.4078(4) 0.129(14) Uani 1 1 d . . . . .
H72A H 0.506121 0.414353 0.415189 0.194 Uiso 1 1 calc R U . . .
H72B H 0.554408 0.430186 0.394923 0.194 Uiso 1 1 calc R U . . .
H72C H 0.631325 0.517617 0.410495 0.194 Uiso 1 1 calc R U . . .
C81 C 0.607(2) 0.738(2) 0.5550(4) 0.069(8) Uani 1 1 d . . . . .
H81A H 0.608823 0.789165 0.545520 0.103 Uiso 1 1 calc R U . . .
H81B H 0.597884 0.764940 0.566894 0.103 Uiso 1 1 calc R U . . .
H81C H 0.543267 0.660329 0.552883 0.103 Uiso 1 1 calc R U . . .
C82 C 0.802(2) 0.840(2) 0.5610(3) 0.054(5) Uani 1 1 d . . . . .
H82A H 0.780974 0.860856 0.572659 0.065 Uiso 1 1 calc R U . . .
H82B H 0.817988 0.901046 0.552115 0.065 Uiso 1 1 calc R U . . .
C83 C 0.907(2) 0.832(2) 0.5636(3) 0.059(6) Uani 1 1 d . . . . .
H83A H 0.972969 0.909941 0.565652 0.071 Uiso 1 1 calc R U . . .
H83B H 0.897839 0.785385 0.574477 0.071 Uiso 1 1 calc R U . . .
C84 C 1.040(2) 0.802(2) 0.5470(4) 0.070(8) Uani 1 1 d . . . . .
H84A H 1.061663 0.785144 0.558792 0.104 Uiso 1 1 calc R U . . .
H84B H 1.091818 0.881998 0.543806 0.104 Uiso 1 1 calc R U . . .
H84C H 1.043462 0.751940 0.537724 0.104 Uiso 1 1 calc R U . . .
O83 O 0.0790(17) 0.1280(17) 0.4144(3) 0.075(6) Uani 1 1 d . . . . .
O84 O 0.0924(16) -0.0728(17) 0.4041(3) 0.074(5) Uani 1 1 d . . . . .
C85 C 0.108(4) 0.172(3) 0.4321(5) 0.119(16) Uani 1 1 d . . . . .
H85A H 0.144431 0.255504 0.431679 0.179 Uiso 1 1 calc R U . . .
H85B H 0.161218 0.150303 0.437330 0.179 Uiso 1 1 calc R U . . .
H85C H 0.038652 0.140586 0.439508 0.179 Uiso 1 1 calc R U . . .
C86 C 0.170(3) 0.128(2) 0.4055(4) 0.080(8) Uani 1 1 d . . . . .
H86A H 0.241464 0.200689 0.408310 0.096 Uiso 1 1 calc R U . . .
H86B H 0.157531 0.125496 0.392255 0.096 Uiso 1 1 calc R U . . .
C87 C 0.184(2) 0.029(2) 0.4111(4) 0.069(7) Uani 1 1 d . . . . .
H87A H 0.257601 0.038978 0.406309 0.083 Uiso 1 1 calc R U . . .
H87B H 0.185816 0.024068 0.424476 0.083 Uiso 1 1 calc R U . . .
C88 C 0.097(3) -0.174(3) 0.4080(4) 0.077(9) Uani 1 1 d . . . . .
H88A H 0.042054 -0.236908 0.400233 0.116 Uiso 1 1 calc R U . . .
H88B H 0.077471 -0.195138 0.420745 0.116 Uiso 1 1 calc R U . . .
H88C H 0.174252 -0.160532 0.405586 0.116 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 O41 2.383(12) . ?
Sm1 O21 2.389(12) . ?
Sm1 O1 2.532(11) . ?
Sm1 O82 2.681(15) . ?
Sm1 O2 2.692(13) . ?
Sm1 O81 2.710(14) . ?
Sm1 Si1 3.300(5) . ?
Sm1 Sm2 3.5253(13) . ?
Sm2 O61 2.332(12) . ?
Sm2 O1 2.432(12) . ?
Sm2 O41 2.656(11) . ?
Sm2 O21 2.673(12) . ?
Sm2 O22 2.674(11) . ?
Sm2 O42 2.685(12) . ?
Sm2 Si3 3.346(4) . ?
Sm2 Si2 3.373(5) . ?
Si1 O1 1.582(12) . ?
Si1 O4 1.640(14) . ?
Si1 O2 1.661(13) . ?
Si1 O3 1.681(13) . ?
Si2 O21 1.584(14) . ?
Si2 O24 1.598(13) . ?
Si2 O23 1.627(13) . ?
Si2 O22 1.661(12) . ?
Si3 O41 1.572(12) . ?
Si3 O44 1.618(13) . ?
Si3 O42 1.648(13) . ?
Si3 O43 1.667(13) . ?
Si4 O61 1.573(13) . ?
Si4 O62 1.604(19) . ?
Si4 O63 1.624(16) . ?
Si4 O64 1.643(16) . ?
O2 C1 1.46(2) . ?
O3 C5 1.46(2) . ?
O4 C9 1.418(19) . ?
O22 C21 1.48(2) . ?
O23 C25 1.42(2) . ?
O24 C29 1.410(19) . ?
O42 C41 1.49(2) . ?
O43 C45 1.44(3) . ?
O44 C49 1.45(2) . ?
O62 C61 1.47(3) . ?
O63 C65 1.39(2) . ?
O64 C69 1.44(3) . ?
O81 C81 1.41(3) . ?
O81 C82 1.41(3) . ?
O82 C84 1.41(3) . ?
O82 C83 1.43(3) . ?
C1 C3 1.49(3) . ?
C1 C2 1.51(3) . ?
C1 C4 1.57(3) . ?
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 C7 1.43(3) . ?
C5 C6 1.52(3) . ?
C5 C8 1.55(3) . ?
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 C12 1.50(3) . ?
C9 C10 1.51(3) . ?
C9 C11 1.53(2) . ?
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 1.45(3) . ?
C21 C24 1.46(3) . ?
C21 C23 1.53(3) . ?
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 C27 1.46(3) . ?
C25 C26 1.51(3) . ?
C25 C28 1.54(3) . ?
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 1.52(3) . ?
C29 C32 1.53(3) . ?
C29 C31 1.55(3) . ?
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 C44 1.45(3) . ?
C41 C42 1.47(3) . ?
C41 C43 1.53(3) . ?
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 1.46(3) . ?
C45 C48 1.50(4) . ?
C45 C47 1.56(4) . ?
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 C51 1.44(3) . ?
C49 C52 1.49(4) . ?
C49 C50 1.52(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C64 1.40(3) . ?
C61 C63 1.50(3) . ?
C61 C62 1.51(3) . ?
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 1.48(3) . ?
C65 C68 1.48(3) . ?
C65 C67 1.54(3) . ?
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 C72 1.39(4) . ?
C69 C71 1.47(5) . ?
C69 C70 1.48(4) . ?
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 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.47(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O83 C86 1.39(4) . ?
O83 C85 1.40(4) . ?
O84 C87 1.41(3) . ?
O84 C88 1.43(3) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.51(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 Sm1 O21 81.6(4) . . ?
O41 Sm1 O1 76.6(4) . . ?
O21 Sm1 O1 78.8(4) . . ?
O41 Sm1 O82 145.2(5) . . ?
O21 Sm1 O82 88.2(4) . . ?
O1 Sm1 O82 133.9(4) . . ?
O41 Sm1 O2 119.5(4) . . ?
O21 Sm1 O2 120.5(4) . . ?
O1 Sm1 O2 57.7(4) . . ?
O82 Sm1 O2 94.4(4) . . ?
O41 Sm1 O81 102.5(5) . . ?
O21 Sm1 O81 130.4(5) . . ?
O1 Sm1 O81 150.7(5) . . ?
O82 Sm1 O81 60.3(5) . . ?
O2 Sm1 O81 100.6(5) . . ?
O41 Sm1 Si1 98.7(3) . . ?
O21 Sm1 Si1 98.4(3) . . ?
O1 Sm1 Si1 27.7(3) . . ?
O82 Sm1 Si1 115.7(4) . . ?
O2 Sm1 Si1 30.1(3) . . ?
O81 Sm1 Si1 128.8(4) . . ?
O41 Sm1 Sm2 48.9(3) . . ?
O21 Sm1 Sm2 49.3(3) . . ?
O1 Sm1 Sm2 43.6(3) . . ?
O82 Sm1 Sm2 136.9(3) . . ?
O2 Sm1 Sm2 101.3(3) . . ?
O81 Sm1 Sm2 150.3(4) . . ?
Si1 Sm1 Sm2 71.23(9) . . ?
O61 Sm2 O1 107.1(5) . . ?
O61 Sm2 O41 159.8(4) . . ?
O1 Sm2 O41 73.5(4) . . ?
O61 Sm2 O21 128.4(4) . . ?
O1 Sm2 O21 75.4(4) . . ?
O41 Sm2 O21 71.6(4) . . ?
O61 Sm2 O22 103.7(4) . . ?
O1 Sm2 O22 131.6(4) . . ?
O41 Sm2 O22 89.4(4) . . ?
O21 Sm2 O22 56.3(4) . . ?
O61 Sm2 O42 104.5(4) . . ?
O1 Sm2 O42 101.5(4) . . ?
O41 Sm2 O42 56.5(4) . . ?
O21 Sm2 O42 125.9(4) . . ?
O22 Sm2 O42 105.7(3) . . ?
O61 Sm2 Si3 133.6(4) . . ?
O1 Sm2 Si3 88.0(3) . . ?
O41 Sm2 Si3 27.4(3) . . ?
O21 Sm2 Si3 97.6(3) . . ?
O22 Sm2 Si3 96.9(3) . . ?
O42 Sm2 Si3 29.2(3) . . ?
O61 Sm2 Si2 121.4(4) . . ?
O1 Sm2 Si2 102.6(3) . . ?
O41 Sm2 Si2 77.1(3) . . ?
O21 Sm2 Si2 27.4(3) . . ?
O22 Sm2 Si2 29.1(3) . . ?
O42 Sm2 Si2 117.5(3) . . ?
Si3 Sm2 Si2 96.19(12) . . ?
O61 Sm2 Sm1 149.3(4) . . ?
O1 Sm2 Sm1 45.9(3) . . ?
O41 Sm2 Sm1 42.5(3) . . ?
O21 Sm2 Sm1 42.6(3) . . ?
O22 Sm2 Sm1 91.4(3) . . ?
O42 Sm2 Sm1 96.6(3) . . ?
Si3 Sm2 Sm1 68.88(9) . . ?
Si2 Sm2 Sm1 64.50(8) . . ?
O1 Si1 O4 119.3(7) . . ?
O1 Si1 O2 102.1(7) . . ?
O4 Si1 O2 105.3(7) . . ?
O1 Si1 O3 115.4(7) . . ?
O4 Si1 O3 103.1(7) . . ?
O2 Si1 O3 111.3(7) . . ?
O1 Si1 Sm1 48.0(4) . . ?
O4 Si1 Sm1 130.9(5) . . ?
O2 Si1 Sm1 54.3(5) . . ?
O3 Si1 Sm1 125.6(5) . . ?
O21 Si2 O24 116.4(7) . . ?
O21 Si2 O23 115.1(7) . . ?
O24 Si2 O23 105.2(6) . . ?
O21 Si2 O22 102.0(6) . . ?
O24 Si2 O22 111.9(7) . . ?
O23 Si2 O22 105.9(6) . . ?
O21 Si2 Sm2 50.9(5) . . ?
O24 Si2 Sm2 135.3(5) . . ?
O23 Si2 Sm2 119.0(5) . . ?
O22 Si2 Sm2 51.4(4) . . ?
O41 Si3 O44 117.2(7) . . ?
O41 Si3 O42 103.5(6) . . ?
O44 Si3 O42 104.2(7) . . ?
O41 Si3 O43 115.3(7) . . ?
O44 Si3 O43 104.8(6) . . ?
O42 Si3 O43 111.4(7) . . ?
O41 Si3 Sm2 51.0(4) . . ?
O44 Si3 Sm2 121.5(5) . . ?
O42 Si3 Sm2 52.6(4) . . ?
O43 Si3 Sm2 133.1(5) . . ?
O61 Si4 O62 114.5(9) . . ?
O61 Si4 O63 118.0(8) . . ?
O62 Si4 O63 105.9(8) . . ?
O61 Si4 O64 105.8(8) . . ?
O62 Si4 O64 103.9(10) . . ?
O63 Si4 O64 107.7(8) . . ?
Si1 O1 Sm2 164.4(7) . . ?
Si1 O1 Sm1 104.3(6) . . ?
Sm2 O1 Sm1 90.5(4) . . ?
C1 O2 Si1 129.0(12) . . ?
C1 O2 Sm1 135.0(10) . . ?
Si1 O2 Sm1 95.7(6) . . ?
C5 O3 Si1 125.9(11) . . ?
C9 O4 Si1 132.4(11) . . ?
Si2 O21 Sm1 135.0(7) . . ?
Si2 O21 Sm2 101.7(6) . . ?
Sm1 O21 Sm2 88.1(4) . . ?
C21 O22 Si2 128.6(11) . . ?
C21 O22 Sm2 129.6(10) . . ?
Si2 O22 Sm2 99.5(5) . . ?
C25 O23 Si2 133.6(11) . . ?
C29 O24 Si2 134.7(12) . . ?
Si3 O41 Sm1 158.5(8) . . ?
Si3 O41 Sm2 101.6(6) . . ?
Sm1 O41 Sm2 88.6(3) . . ?
C41 O42 Si3 128.7(11) . . ?
C41 O42 Sm2 131.3(11) . . ?
Si3 O42 Sm2 98.3(5) . . ?
C45 O43 Si3 129.7(12) . . ?
C49 O44 Si3 133.9(13) . . ?
Si4 O61 Sm2 152.9(9) . . ?
C61 O62 Si4 131.1(17) . . ?
C65 O63 Si4 132.8(12) . . ?
C69 O64 Si4 135.0(16) . . ?
C81 O81 C82 111.4(19) . . ?
C81 O81 Sm1 120.8(14) . . ?
C82 O81 Sm1 118.0(14) . . ?
C84 O82 C83 113.5(18) . . ?
C84 O82 Sm1 123.2(14) . . ?
C83 O82 Sm1 121.2(13) . . ?
O2 C1 C3 104.9(16) . . ?
O2 C1 C2 109.5(16) . . ?
C3 C1 C2 109.6(18) . . ?
O2 C1 C4 109.8(15) . . ?
C3 C1 C4 110.7(17) . . ?
C2 C1 C4 112.0(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 O3 112.7(15) . . ?
C7 C5 C6 113(2) . . ?
O3 C5 C6 106.5(16) . . ?
C7 C5 C8 111.6(17) . . ?
O3 C5 C8 101.3(15) . . ?
C6 C5 C8 111.0(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C12 110.2(15) . . ?
O4 C9 C10 108.1(15) . . ?
C12 C9 C10 110.6(18) . . ?
O4 C9 C11 108.7(16) . . ?
C12 C9 C11 111.2(17) . . ?
C10 C9 C11 107.9(17) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C21 C24 112.8(19) . . ?
C22 C21 O22 103.7(16) . . ?
C24 C21 O22 111.2(16) . . ?
C22 C21 C23 109.6(18) . . ?
C24 C21 C23 113.5(19) . . ?
O22 C21 C23 105.3(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C27 110.2(18) . . ?
O23 C25 C26 105.4(16) . . ?
C27 C25 C26 107.4(18) . . ?
O23 C25 C28 112.7(15) . . ?
C27 C25 C28 113(2) . . ?
C26 C25 C28 108.0(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 110.3(15) . . ?
O24 C29 C32 107.7(19) . . ?
C30 C29 C32 111(2) . . ?
O24 C29 C31 108.6(18) . . ?
C30 C29 C31 107.4(19) . . ?
C32 C29 C31 112(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C44 C41 C42 116(2) . . ?
C44 C41 O42 110.3(16) . . ?
C42 C41 O42 105.5(15) . . ?
C44 C41 C43 106.9(18) . . ?
C42 C41 C43 108.8(17) . . ?
O42 C41 C43 109.5(16) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 106.9(18) . . ?
O43 C45 C48 110(2) . . ?
C46 C45 C48 114(2) . . ?
O43 C45 C47 112(2) . . ?
C46 C45 C47 110(2) . . ?
C48 C45 C47 106(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 O44 105.6(17) . . ?
C51 C49 C52 113(2) . . ?
O44 C49 C52 110.5(18) . . ?
C51 C49 C50 112.7(19) . . ?
O44 C49 C50 107.5(19) . . ?
C52 C49 C50 108(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C64 C61 O62 113(2) . . ?
C64 C61 C63 113(2) . . ?
O62 C61 C63 101(2) . . ?
C64 C61 C62 113(2) . . ?
O62 C61 C62 107(2) . . ?
C63 C61 C62 109(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O63 C65 C66 113.0(16) . . ?
O63 C65 C68 107.7(18) . . ?
C66 C65 C68 110(2) . . ?
O63 C65 C67 108.2(18) . . ?
C66 C65 C67 109.3(17) . . ?
C68 C65 C67 108.9(18) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C72 C69 O64 108(2) . . ?
C72 C69 C71 111(3) . . ?
O64 C69 C71 109(2) . . ?
C72 C69 C70 112(3) . . ?
O64 C69 C70 108(2) . . ?
C71 C69 C70 109(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O81 C81 H81A 109.5 . . ?
O81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O81 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O81 C82 C83 112(2) . . ?
O81 C82 H82A 109.3 . . ?
C83 C82 H82A 109.3 . . ?
O81 C82 H82B 109.3 . . ?
C83 C82 H82B 109.3 . . ?
H82A C82 H82B 107.9 . . ?
O82 C83 C82 110.0(19) . . ?
O82 C83 H83A 109.7 . . ?
C82 C83 H83A 109.7 . . ?
O82 C83 H83B 109.7 . . ?
C82 C83 H83B 109.7 . . ?
H83A C83 H83B 108.2 . . ?
O82 C84 H84A 109.5 . . ?
O82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 O83 C85 112(3) . . ?
C87 O84 C88 115(2) . . ?
O83 C85 H85A 109.5 . . ?
O83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O83 C86 C87 112(2) . . ?
O83 C86 H86A 109.2 . . ?
C87 C86 H86A 109.2 . . ?
O83 C86 H86B 109.2 . . ?
C87 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
O84 C87 C86 109(2) . . ?
O84 C87 H87A 109.9 . . ?
C86 C87 H87A 109.9 . . ?
O84 C87 H87B 109.9 . . ?
C86 C87 H87B 109.9 . . ?
H87A C87 H87B 108.3 . . ?
O84 C88 H88A 109.5 . . ?
O84 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
O84 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Si1 O1 Sm2 -79(3) . . . . ?
O2 Si1 O1 Sm2 165(3) . . . . ?
O3 Si1 O1 Sm2 45(3) . . . . ?
Sm1 Si1 O1 Sm2 161(3) . . . . ?
O4 Si1 O1 Sm1 120.3(6) . . . . ?
O2 Si1 O1 Sm1 4.9(7) . . . . ?
O3 Si1 O1 Sm1 -116.1(7) . . . . ?
O1 Si1 O2 C1 169.6(14) . . . . ?
O4 Si1 O2 C1 44.3(16) . . . . ?
O3 Si1 O2 C1 -66.7(16) . . . . ?
Sm1 Si1 O2 C1 174.0(17) . . . . ?
O1 Si1 O2 Sm1 -4.4(6) . . . . ?
O4 Si1 O2 Sm1 -129.7(5) . . . . ?
O3 Si1 O2 Sm1 119.3(6) . . . . ?
O1 Si1 O3 C5 34.9(17) . . . . ?
O4 Si1 O3 C5 166.7(14) . . . . ?
O2 Si1 O3 C5 -80.9(16) . . . . ?
Sm1 Si1 O3 C5 -20.3(17) . . . . ?
O1 Si1 O4 C9 88.7(16) . . . . ?
O2 Si1 O4 C9 -157.6(14) . . . . ?
O3 Si1 O4 C9 -40.8(16) . . . . ?
Sm1 Si1 O4 C9 146.8(13) . . . . ?
O24 Si2 O21 Sm1 132.5(9) . . . . ?
O23 Si2 O21 Sm1 8.8(12) . . . . ?
O22 Si2 O21 Sm1 -105.4(9) . . . . ?
Sm2 Si2 O21 Sm1 -99.2(10) . . . . ?
O24 Si2 O21 Sm2 -128.3(6) . . . . ?
O23 Si2 O21 Sm2 108.0(6) . . . . ?
O22 Si2 O21 Sm2 -6.1(6) . . . . ?
O21 Si2 O22 C21 169.9(14) . . . . ?
O24 Si2 O22 C21 -64.9(15) . . . . ?
O23 Si2 O22 C21 49.2(16) . . . . ?
Sm2 Si2 O22 C21 163.8(16) . . . . ?
O21 Si2 O22 Sm2 6.1(6) . . . . ?
O24 Si2 O22 Sm2 131.2(5) . . . . ?
O23 Si2 O22 Sm2 -114.7(6) . . . . ?
O21 Si2 O23 C25 99.2(18) . . . . ?
O24 Si2 O23 C25 -30.2(19) . . . . ?
O22 Si2 O23 C25 -148.9(17) . . . . ?
Sm2 Si2 O23 C25 156.8(16) . . . . ?
O21 Si2 O24 C29 37(2) . . . . ?
O23 Si2 O24 C29 166.1(19) . . . . ?
O22 Si2 O24 C29 -79(2) . . . . ?
Sm2 Si2 O24 C29 -23(2) . . . . ?
O44 Si3 O41 Sm1 133.3(18) . . . . ?
O42 Si3 O41 Sm1 -112.7(19) . . . . ?
O43 Si3 O41 Sm1 9(2) . . . . ?
Sm2 Si3 O41 Sm1 -117(2) . . . . ?
O44 Si3 O41 Sm2 -109.8(7) . . . . ?
O42 Si3 O41 Sm2 4.2(7) . . . . ?
O43 Si3 O41 Sm2 126.1(6) . . . . ?
O41 Si3 O42 C41 -170.4(14) . . . . ?
O44 Si3 O42 C41 -47.3(16) . . . . ?
O43 Si3 O42 C41 65.1(16) . . . . ?
Sm2 Si3 O42 C41 -166.3(16) . . . . ?
O41 Si3 O42 Sm2 -4.1(7) . . . . ?
O44 Si3 O42 Sm2 119.0(6) . . . . ?
O43 Si3 O42 Sm2 -128.6(6) . . . . ?
O41 Si3 O43 C45 -49(2) . . . . ?
O44 Si3 O43 C45 -179.0(19) . . . . ?
O42 Si3 O43 C45 69(2) . . . . ?
Sm2 Si3 O43 C45 11(2) . . . . ?
O41 Si3 O44 C49 -78.9(18) . . . . ?
O42 Si3 O44 C49 167.5(17) . . . . ?
O43 Si3 O44 C49 50.3(19) . . . . ?
Sm2 Si3 O44 C49 -138.0(16) . . . . ?
O62 Si4 O61 Sm2 77(2) . . . . ?
O63 Si4 O61 Sm2 -157.4(16) . . . . ?
O64 Si4 O61 Sm2 -37(2) . . . . ?
O61 Si4 O62 C61 80(2) . . . . ?
O63 Si4 O62 C61 -52(2) . . . . ?
O64 Si4 O62 C61 -164.9(19) . . . . ?
O61 Si4 O63 C65 17(2) . . . . ?
O62 Si4 O63 C65 146.6(19) . . . . ?
O64 Si4 O63 C65 -102.8(19) . . . . ?
O61 Si4 O64 C69 -175(2) . . . . ?
O62 Si4 O64 C69 64(3) . . . . ?
O63 Si4 O64 C69 -48(3) . . . . ?
Si1 O2 C1 C3 157.8(14) . . . . ?
Sm1 O2 C1 C3 -31(2) . . . . ?
Si1 O2 C1 C2 -84.5(19) . . . . ?
Sm1 O2 C1 C2 87.0(19) . . . . ?
Si1 O2 C1 C4 39(2) . . . . ?
Sm1 O2 C1 C4 -149.6(13) . . . . ?
Si1 O3 C5 C7 38(2) . . . . ?
Si1 O3 C5 C6 -86.9(19) . . . . ?
Si1 O3 C5 C8 157.1(14) . . . . ?
Si1 O4 C9 C12 -45(2) . . . . ?
Si1 O4 C9 C10 -165.8(14) . . . . ?
Si1 O4 C9 C11 77(2) . . . . ?
Si2 O22 C21 C22 160.6(14) . . . . ?
Sm2 O22 C21 C22 -40(2) . . . . ?
Si2 O22 C21 C24 39(2) . . . . ?
Sm2 O22 C21 C24 -161.7(14) . . . . ?
Si2 O22 C21 C23 -84.2(18) . . . . ?
Sm2 O22 C21 C23 75.0(19) . . . . ?
Si2 O23 C25 C27 85(2) . . . . ?
Si2 O23 C25 C26 -159.1(15) . . . . ?
Si2 O23 C25 C28 -41(3) . . . . ?
Si2 O24 C29 C30 31(3) . . . . ?
Si2 O24 C29 C32 151.7(19) . . . . ?
Si2 O24 C29 C31 -87(2) . . . . ?
Si3 O42 C41 C44 83(2) . . . . ?
Sm2 O42 C41 C44 -79(2) . . . . ?
Si3 O42 C41 C42 -151.1(14) . . . . ?
Sm2 O42 C41 C42 47(2) . . . . ?
Si3 O42 C41 C43 -34(2) . . . . ?
Sm2 O42 C41 C43 164.0(12) . . . . ?
Si3 O43 C45 C46 -160.4(19) . . . . ?
Si3 O43 C45 C48 76(3) . . . . ?
Si3 O43 C45 C47 -40(3) . . . . ?
Si3 O44 C49 C51 156.4(17) . . . . ?
Si3 O44 C49 C52 34(3) . . . . ?
Si3 O44 C49 C50 -83(2) . . . . ?
Si4 O62 C61 C64 -44(3) . . . . ?
Si4 O62 C61 C63 -165.0(18) . . . . ?
Si4 O62 C61 C62 81(3) . . . . ?
Si4 O63 C65 C66 48(3) . . . . ?
Si4 O63 C65 C68 168.9(17) . . . . ?
Si4 O63 C65 C67 -73(2) . . . . ?
Si4 O64 C69 C72 -161(3) . . . . ?
Si4 O64 C69 C71 -41(4) . . . . ?
Si4 O64 C69 C70 77(3) . . . . ?
C81 O81 C82 C83 171(2) . . . . ?
Sm1 O81 C82 C83 -43(2) . . . . ?
C84 O82 C83 C82 163(2) . . . . ?
Sm1 O82 C83 C82 -33(3) . . . . ?
O81 C82 C83 O82 48(3) . . . . ?
C85 O83 C86 C87 80(3) . . . . ?
C88 O84 C87 C86 178(2) . . . . ?
O83 C86 C87 O84 70(3) . . . . ?

_refine_diff_density_max         1.509
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.158




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1843441'
_audit_update_record             
;
2018-05-15 deposited with the CCDC.
2018-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C79 H170 O24 Si6 Sm4'
_chemical_formula_sum            'C79 H170 O24 Si6 Sm4'
_chemical_formula_weight         2274.08

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.2055(6)
_cell_length_b                   13.2859(6)
_cell_length_c                   19.3107(10)
_cell_angle_alpha                81.584(4)
_cell_angle_beta                 73.829(4)
_cell_angle_gamma                65.648(4)
_cell_volume                     2962.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    140.00(10)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      4.2660
_cell_measurement_theta_max      75.5000

_exptl_crystal_description       prism
_exptl_crystal_colour            'metallic intense black'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    15.673
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_T_max  0.305
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 12 0.0612
6 1 11 0.1109
0 -2 -12 0.0538
-2 6 -2 0.1298
0 7 6 0.1185
-5 0 6 0.1299
5 -4 2 0.0858
-6 -8 -3 0.1069
6 9 2 0.1118
-5 -2 -12 0.0795
-3 -5 -12 0.0638
2 -6 -5 0.0588
-3 1 9 0.1084
0 -2 12 0.0668
-1 -1 -12 0.0687
4 6 -7 0.1090
_diffrn_ambient_temperature      140.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    133.00 176.00   1.00   20.00    --  111.85  45.00   0.00   43
  2  ω     84.00 112.00   1.00   20.00    --  111.85  61.00-150.00   28
  3  ω    107.00 134.00   1.00   20.00    --  111.85 -30.00-180.00   27
  4  ω     80.00 136.00   1.00   20.00    --  111.85 -61.00-180.00   56
  5  ω     82.00 109.00   1.00   20.00    --  111.85-125.00-150.00   27
  6  ω     65.00 135.00   1.00   20.00    --  111.85 -77.00 -90.00   70
  7  ω     81.00 128.00   1.00   20.00    --  111.85 -42.00 -25.00   47
  8  ω     97.00 122.00   1.00   20.00    --  111.85-125.00  30.00   25
  9  ω     63.00 138.00   1.00   20.00    --  111.85 -61.00  60.00   75
 10  ω     85.00 178.00   1.00   20.00    --  111.85  15.00  90.00   93
 11  ω     84.00 178.00   1.00   20.00    --  111.85  30.00 150.00   94
 12  ω     55.00  83.00   1.00    5.00    --   40.66-125.00 150.00   28
 13  ω     33.00 108.00   1.00   20.00    --  111.85 -94.00  60.00   75
 14  ω     38.00  66.00   1.00   20.00    --  111.85 -42.00 -25.00   28
 15  ω     49.00 122.00   1.00   20.00    --  111.85-125.00 -90.00   73
 16  ω     44.00  71.00   1.00   20.00    --  111.85-125.00-150.00   27
 17  ω     37.00  90.00   1.00   20.00    --  111.85 -30.00-180.00   53
 18  ω     39.00  70.00   1.00   20.00    --  111.85-125.00  30.00   31
 19  ω    -65.00  33.00   1.00    5.00    --  -40.66  38.00 150.00   98
 20  ω    -94.00  -6.00   1.00    5.00    --  -40.66 125.00-120.00   88
 21  ω    -59.00  32.00   1.00    5.00    --  -40.66  57.00-120.00   91
 22  ω   -108.00 -18.00   1.00    5.00    --  -40.66 -38.00 -30.00   90
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            21320
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.654
_diffrn_reflns_theta_max         76.187
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11997
_reflns_number_gt                10583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0917P)²+2.0447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11997
_refine_ls_number_parameters     572
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_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 0.73102(2) 0.08119(2) 0.72151(2) 0.02332(9) Uani 1 1 d . . . . .
Sm2 Sm 0.58819(2) 0.03138(2) 0.89592(2) 0.02539(9) Uani 1 1 d . . . . .
Si1 Si 0.66233(12) 0.29134(11) 0.81633(7) 0.0274(3) Uani 1 1 d . . . . .
Si2 Si 0.50143(12) 0.05230(11) 0.71326(8) 0.0277(3) Uani 1 1 d . . . . .
Si3 Si 0.90372(12) -0.14287(11) 0.78810(7) 0.0266(3) Uani 1 1 d . . . . .
O1 O 0.6426(3) 0.1790(3) 0.83504(18) 0.0301(7) Uani 1 1 d . . . . .
O2 O 0.7439(4) 0.3124(3) 0.8571(2) 0.0349(8) Uani 1 1 d . . . . .
O3 O 0.5468(4) 0.4037(3) 0.8239(2) 0.0362(8) Uani 1 1 d . . . . .
O4 O 0.7381(3) 0.2730(3) 0.73037(19) 0.0285(7) Uani 1 1 d . . . . .
O21 O 0.5587(3) 0.0422(3) 0.7777(2) 0.0291(7) Uani 1 1 d . . . . .
O22 O 0.5948(3) 0.0843(4) 0.6448(2) 0.0338(8) Uani 1 1 d . . . . .
O23 O 0.3779(3) 0.1528(3) 0.7143(2) 0.0359(8) Uani 1 1 d . . . . .
O24 O 0.4891(4) -0.0579(4) 0.6962(3) 0.0452(11) Uani 1 1 d . . . . .
O41 O 0.7768(3) -0.0614(3) 0.81951(18) 0.0268(7) Uani 1 1 d . . . . .
O42 O 0.9323(3) -0.0824(3) 0.7065(2) 0.0333(8) Uani 1 1 d . . . . .
O43 O 0.9249(4) -0.2668(4) 0.7714(2) 0.0392(9) Uani 1 1 d . . . . .
O44 O 0.9977(3) -0.1581(3) 0.8324(2) 0.0318(8) Uani 1 1 d . . . . .
C1 C 0.7182(6) 0.3524(6) 0.9280(4) 0.0468(15) Uani 1 1 d . . . . .
C2 C 0.8345(8) 0.3247(7) 0.9433(5) 0.064(2) Uani 1 1 d . . . . .
H2A H 0.875295 0.244295 0.946395 0.095 Uiso 1 1 calc R U . . .
H2B H 0.823094 0.356192 0.989056 0.095 Uiso 1 1 calc R U . . .
H2C H 0.879794 0.355990 0.904217 0.095 Uiso 1 1 calc R U . . .
C3 C 0.6495(9) 0.2966(9) 0.9828(4) 0.069(2) Uani 1 1 d . . . . .
H3A H 0.575792 0.315880 0.971388 0.104 Uiso 1 1 calc R U . . .
H3B H 0.636321 0.321484 1.031090 0.104 Uiso 1 1 calc R U . . .
H3C H 0.691975 0.216282 0.981562 0.104 Uiso 1 1 calc R U . . .
C4 C 0.6529(8) 0.4774(7) 0.9264(5) 0.067(2) Uani 1 1 d . . . . .
H4A H 0.697840 0.511491 0.889369 0.100 Uiso 1 1 calc R U . . .
H4B H 0.639560 0.505710 0.973642 0.100 Uiso 1 1 calc R U . . .
H4C H 0.579180 0.495334 0.915289 0.100 Uiso 1 1 calc R U . . .
C5 C 0.4367(5) 0.4281(5) 0.8104(3) 0.0382(12) Uani 1 1 d . . . . .
C6 C 0.3662(6) 0.3864(8) 0.8753(4) 0.0550(17) Uani 1 1 d . . . . .
H6A H 0.405243 0.306203 0.881609 0.083 Uiso 1 1 calc R U . . .
H6B H 0.290462 0.403929 0.867498 0.083 Uiso 1 1 calc R U . . .
H6C H 0.357653 0.422359 0.918649 0.083 Uiso 1 1 calc R U . . .
C7 C 0.3823(7) 0.5534(6) 0.8004(6) 0.062(2) Uani 1 1 d . . . . .
H7A H 0.365546 0.587631 0.846137 0.093 Uiso 1 1 calc R U . . .
H7B H 0.311047 0.574416 0.785363 0.093 Uiso 1 1 calc R U . . .
H7C H 0.435350 0.578773 0.763408 0.093 Uiso 1 1 calc R U . . .
C8 C 0.4508(6) 0.3739(6) 0.7431(4) 0.0462(14) Uani 1 1 d . . . . .
H8A H 0.484909 0.293382 0.750186 0.069 Uiso 1 1 calc R U . . .
H8B H 0.500823 0.397284 0.702345 0.069 Uiso 1 1 calc R U . . .
H8C H 0.375643 0.395824 0.732926 0.069 Uiso 1 1 calc R U . . .
C9 C 0.8013(5) 0.3352(5) 0.6849(3) 0.0380(12) Uani 1 1 d . . . . .
C10 C 0.7341(6) 0.4595(6) 0.6967(4) 0.0498(16) Uani 1 1 d . . . . .
H10A H 0.659602 0.482924 0.685408 0.075 Uiso 1 1 calc R U . . .
H10B H 0.777372 0.500552 0.665085 0.075 Uiso 1 1 calc R U . . .
H10C H 0.722560 0.474532 0.747134 0.075 Uiso 1 1 calc R U . . .
C11 C 0.8139(7) 0.3134(7) 0.6078(4) 0.0529(17) Uani 1 1 d . . . . .
H11A H 0.855509 0.234054 0.599693 0.079 Uiso 1 1 calc R U . . .
H11B H 0.856415 0.354118 0.575099 0.079 Uiso 1 1 calc R U . . .
H11C H 0.737793 0.337849 0.598543 0.079 Uiso 1 1 calc R U . . .
C12 C 0.9172(6) 0.2955(6) 0.7031(4) 0.0497(16) Uani 1 1 d . . . . .
H12A H 0.905594 0.308064 0.753965 0.075 Uiso 1 1 calc R U . . .
H12B H 0.961436 0.336529 0.672702 0.075 Uiso 1 1 calc R U . . .
H12C H 0.959086 0.216387 0.694229 0.075 Uiso 1 1 calc R U . . .
C21 C 0.5953(6) 0.1095(6) 0.5688(3) 0.0495(15) Uani 1 1 d D U . . .
C22A C 0.6565(9) 0.1903(8) 0.5437(5) 0.054(2) Uani 0.753(11) 1 d D U P A 1
H22A H 0.621049 0.251887 0.576523 0.081 Uiso 0.753(11) 1 calc R U P A 1
H22B H 0.649716 0.219001 0.494738 0.081 Uiso 0.753(11) 1 calc R U P A 1
H22C H 0.737682 0.151425 0.543892 0.081 Uiso 0.753(11) 1 calc R U P A 1
C22B C 0.540(2) 0.043(2) 0.5473(14) 0.058(5) Uani 0.247(11) 1 d D U P A 2
H22D H 0.583682 -0.035835 0.554939 0.088 Uiso 0.247(11) 1 calc R U P A 2
H22E H 0.538860 0.058882 0.496231 0.088 Uiso 0.247(11) 1 calc R U P A 2
H22F H 0.461194 0.063643 0.576760 0.088 Uiso 0.247(11) 1 calc R U P A 2
C23A C 0.4769(9) 0.1643(11) 0.5543(6) 0.073(3) Uani 0.753(11) 1 d D U P A 1
H23A H 0.437267 0.113585 0.569429 0.110 Uiso 0.753(11) 1 calc R U P A 1
H23B H 0.483850 0.182540 0.502563 0.110 Uiso 0.753(11) 1 calc R U P A 1
H23C H 0.433041 0.232059 0.581403 0.110 Uiso 0.753(11) 1 calc R U P A 1
C23B C 0.7207(13) 0.073(2) 0.5334(14) 0.061(6) Uani 0.247(11) 1 d D U P A 2
H23D H 0.750488 0.122525 0.545446 0.091 Uiso 0.247(11) 1 calc R U P A 2
H23E H 0.732166 0.073777 0.480973 0.091 Uiso 0.247(11) 1 calc R U P A 2
H23F H 0.761482 -0.002749 0.550689 0.091 Uiso 0.247(11) 1 calc R U P A 2
C24A C 0.6678(10) 0.0029(9) 0.5288(5) 0.064(3) Uani 0.753(11) 1 d D U P A 1
H24A H 0.740968 -0.032604 0.542757 0.095 Uiso 0.753(11) 1 calc R U P A 1
H24B H 0.682182 0.019614 0.476672 0.095 Uiso 0.753(11) 1 calc R U P A 1
H24C H 0.627156 -0.046933 0.541076 0.095 Uiso 0.753(11) 1 calc R U P A 1
C24B C 0.529(2) 0.2317(13) 0.5638(16) 0.066(6) Uani 0.247(11) 1 d D U P A 2
H24D H 0.447980 0.248985 0.587360 0.099 Uiso 0.247(11) 1 calc R U P A 2
H24E H 0.536481 0.256485 0.512907 0.099 Uiso 0.247(11) 1 calc R U P A 2
H24F H 0.558944 0.269673 0.587713 0.099 Uiso 0.247(11) 1 calc R U P A 2
C25 C 0.2635(5) 0.1611(6) 0.7490(4) 0.0437(14) Uani 1 1 d . . . . .
C26 C 0.2587(7) 0.1092(9) 0.8247(5) 0.067(2) Uani 1 1 d . . . . .
H26A H 0.307850 0.030248 0.822067 0.100 Uiso 1 1 calc R U . . .
H26B H 0.179613 0.118536 0.848648 0.100 Uiso 1 1 calc R U . . .
H26C H 0.285498 0.145373 0.852318 0.100 Uiso 1 1 calc R U . . .
C27 C 0.1879(7) 0.2850(7) 0.7524(6) 0.064(2) Uani 1 1 d . . . . .
H27A H 0.211307 0.319891 0.783025 0.097 Uiso 1 1 calc R U . . .
H27B H 0.107617 0.295276 0.772741 0.097 Uiso 1 1 calc R U . . .
H27C H 0.196390 0.318934 0.703704 0.097 Uiso 1 1 calc R U . . .
C28 C 0.2270(6) 0.1044(7) 0.7041(5) 0.0560(19) Uani 1 1 d . . . . .
H28A H 0.231453 0.138744 0.655414 0.084 Uiso 1 1 calc R U . . .
H28B H 0.148015 0.111819 0.726395 0.084 Uiso 1 1 calc R U . . .
H28C H 0.277787 0.025915 0.701227 0.084 Uiso 1 1 calc R U . . .
C29 C 0.5489(6) -0.1731(5) 0.7115(4) 0.0443(14) Uani 1 1 d . . . . .
C30 C 0.5265(10) -0.2332(7) 0.6602(6) 0.076(3) Uani 1 1 d . . . . .
H30A H 0.443998 -0.214209 0.669740 0.114 Uiso 1 1 calc R U . . .
H30B H 0.566202 -0.313114 0.667408 0.114 Uiso 1 1 calc R U . . .
H30C H 0.554875 -0.211041 0.610394 0.114 Uiso 1 1 calc R U . . .
C31 C 0.5018(9) -0.2010(7) 0.7883(6) 0.072(2) Uani 1 1 d . . . . .
H31A H 0.515065 -0.159458 0.820450 0.108 Uiso 1 1 calc R U . . .
H31B H 0.540185 -0.280431 0.798194 0.108 Uiso 1 1 calc R U . . .
H31C H 0.419353 -0.181437 0.796654 0.108 Uiso 1 1 calc R U . . .
C32 C 0.6772(6) -0.2008(6) 0.6976(4) 0.0513(16) Uani 1 1 d . . . . .
H32A H 0.703980 -0.170246 0.650129 0.077 Uiso 1 1 calc R U . . .
H32B H 0.718826 -0.281268 0.698971 0.077 Uiso 1 1 calc R U . . .
H32C H 0.691036 -0.168737 0.734912 0.077 Uiso 1 1 calc R U . . .
C41 C 1.0301(6) -0.1191(6) 0.6453(3) 0.0428(14) Uani 1 1 d . . . . .
C42 C 1.0275(8) -0.0154(8) 0.5992(4) 0.069(2) Uani 1 1 d . . . . .
H42A H 0.957661 0.016306 0.581356 0.104 Uiso 1 1 calc R U . . .
H42B H 1.094708 -0.034298 0.558208 0.104 Uiso 1 1 calc R U . . .
H42C H 1.028410 0.038614 0.628296 0.104 Uiso 1 1 calc R U . . .
C43 C 1.0150(7) -0.1996(8) 0.6052(4) 0.059(2) Uani 1 1 d . . . . .
H43A H 1.014279 -0.264330 0.636739 0.089 Uiso 1 1 calc R U . . .
H43B H 1.078436 -0.223068 0.562244 0.089 Uiso 1 1 calc R U . . .
H43C H 0.942350 -0.163621 0.590590 0.089 Uiso 1 1 calc R U . . .
C44 C 1.1415(6) -0.1748(8) 0.6698(4) 0.060(2) Uani 1 1 d . . . . .
H44A H 1.139556 -0.132005 0.707753 0.090 Uiso 1 1 calc R U . . .
H44B H 1.206215 -0.178393 0.628767 0.090 Uiso 1 1 calc R U . . .
H44C H 1.150427 -0.249818 0.688643 0.090 Uiso 1 1 calc R U . . .
C45 C 0.9411(7) -0.3651(5) 0.8167(4) 0.0493(16) Uani 1 1 d . . . . .
C46 C 0.9134(8) -0.4397(6) 0.7796(5) 0.064(2) Uani 1 1 d . . . . .
H46A H 0.833439 -0.403781 0.776347 0.095 Uiso 1 1 calc R U . . .
H46B H 0.925046 -0.509756 0.807519 0.095 Uiso 1 1 calc R U . . .
H46C H 0.963860 -0.454137 0.731042 0.095 Uiso 1 1 calc R U . . .
C47 C 1.0646(10) -0.4185(8) 0.8219(10) 0.122(6) Uani 1 1 d . . . . .
H47A H 1.115187 -0.431132 0.773241 0.183 Uiso 1 1 calc R U . . .
H47B H 1.077704 -0.489300 0.848945 0.183 Uiso 1 1 calc R U . . .
H47C H 1.080791 -0.369698 0.846737 0.183 Uiso 1 1 calc R U . . .
C48 C 0.8634(17) -0.3377(10) 0.8903(6) 0.122(6) Uani 1 1 d . . . . .
H48A H 0.886041 -0.292488 0.913880 0.183 Uiso 1 1 calc R U . . .
H48B H 0.869131 -0.406131 0.919040 0.183 Uiso 1 1 calc R U . . .
H48C H 0.784270 -0.296420 0.886192 0.183 Uiso 1 1 calc R U . . .
C49 C 1.0046(5) -0.0843(5) 0.8766(3) 0.0364(12) Uani 1 1 d . . . . .
C50 C 1.1307(6) -0.1266(7) 0.8766(4) 0.0486(15) Uani 1 1 d . . . . .
H50A H 1.157891 -0.204901 0.891955 0.073 Uiso 1 1 calc R U . . .
H50B H 1.140262 -0.084136 0.910033 0.073 Uiso 1 1 calc R U . . .
H50C H 1.175244 -0.117918 0.827877 0.073 Uiso 1 1 calc R U . . .
C51 C 0.9317(7) -0.0914(8) 0.9523(4) 0.0557(19) Uani 1 1 d . . . . .
H51A H 0.851652 -0.067403 0.950412 0.083 Uiso 1 1 calc R U . . .
H51B H 0.937292 -0.043398 0.983823 0.083 Uiso 1 1 calc R U . . .
H51C H 0.959276 -0.167891 0.971263 0.083 Uiso 1 1 calc R U . . .
C52 C 0.9648(7) 0.0328(6) 0.8448(4) 0.0506(16) Uani 1 1 d . . . . .
H52A H 1.006969 0.033243 0.794301 0.076 Uiso 1 1 calc R U . . .
H52B H 0.979011 0.080217 0.872147 0.076 Uiso 1 1 calc R U . . .
H52C H 0.882608 0.060687 0.847486 0.076 Uiso 1 1 calc R U . . .
C61 C 0.5716(5) 0.0266(5) 1.0323(3) 0.0320(11) Uani 1 1 d . . . . .
H61 H 0.615208 0.043683 1.056997 0.038 Uiso 1 1 calc R U . . .
C62 C 0.4685(5) 0.1140(4) 1.0168(3) 0.0296(10) Uani 1 1 d . . . . .
H62 H 0.451801 0.188762 1.024493 0.035 Uiso 0.5 1 calc R U P B 2
C63 C 0.3902(5) 0.0868(5) 0.9891(3) 0.0309(10) Uani 1 1 d . . . . .
H63 H 0.317277 0.141012 0.985330 0.037 Uiso 1 1 calc R U . . .
C64 C 0.4213(15) 0.2247(11) 1.0522(8) 0.055(4) Uani 0.5 1 d . . P C 1
H64A H 0.352148 0.274815 1.036646 0.083 Uiso 0.5 1 calc R U P C 1
H64B H 0.402391 0.213521 1.104772 0.083 Uiso 0.5 1 calc R U P C 1
H64C H 0.479059 0.257065 1.037965 0.083 Uiso 0.5 1 calc R U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.452(3) . ?
Sm1 O21 2.461(4) . ?
Sm1 O41 2.485(4) . ?
Sm1 O22 2.616(4) . ?
Sm1 O4 2.620(4) . ?
Sm1 O42 2.620(4) . ?
Sm1 Si1 3.2332(13) . ?
Sm1 Si2 3.2574(14) . ?
Sm1 Si3 3.2604(14) . ?
Sm1 Sm2 3.4896(4) . ?
Sm2 O21 2.395(4) . ?
Sm2 O1 2.400(4) . ?
Sm2 O41 2.419(3) . ?
Sm2 C61 2.523(5) 2_657 ?
Sm2 C62 2.532(5) . ?
Sm2 C63 2.537(5) 2_657 ?
Sm2 C61 2.575(5) . ?
Sm2 C62 2.583(5) 2_657 ?
Sm2 C63 2.607(5) . ?
Si1 O1 1.593(4) . ?
Si1 O3 1.625(4) . ?
Si1 O2 1.626(4) . ?
Si1 O4 1.676(4) . ?
Si2 O21 1.591(4) . ?
Si2 O23 1.625(4) . ?
Si2 O24 1.626(4) . ?
Si2 O22 1.676(4) . ?
Si3 O41 1.575(4) . ?
Si3 O43 1.619(4) . ?
Si3 O44 1.627(4) . ?
Si3 O42 1.679(4) . ?
O2 C1 1.440(7) . ?
O3 C5 1.444(7) . ?
O4 C9 1.449(6) . ?
O22 C21 1.455(7) . ?
O23 C25 1.437(7) . ?
O24 C29 1.433(8) . ?
O42 C41 1.450(7) . ?
O43 C45 1.433(8) . ?
O44 C49 1.435(7) . ?
C1 C3 1.511(12) . ?
C1 C4 1.523(10) . ?
C1 C2 1.529(10) . ?
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 C8 1.507(9) . ?
C5 C6 1.522(10) . ?
C5 C7 1.524(9) . ?
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 C11 1.509(10) . ?
C9 C12 1.524(9) . ?
C9 C10 1.535(9) . ?
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 C24B 1.497(14) . ?
C21 C23B 1.499(14) . ?
C21 C22B 1.514(13) . ?
C21 C23A 1.516(10) . ?
C21 C24A 1.519(10) . ?
C21 C22A 1.546(10) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 C28 1.509(9) . ?
C25 C26 1.518(11) . ?
C25 C27 1.533(10) . ?
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 C31 1.496(12) . ?
C29 C30 1.515(10) . ?
C29 C32 1.530(10) . ?
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 C43 1.513(10) . ?
C41 C42 1.520(11) . ?
C41 C44 1.525(10) . ?
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 C48 1.495(15) . ?
C45 C46 1.510(9) . ?
C45 C47 1.513(11) . ?
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 C52 1.516(10) . ?
C49 C50 1.522(8) . ?
C49 C51 1.524(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.454(8) . ?
C61 C63 1.462(8) 2_657 ?
C61 H61 0.9500 . ?
C62 C63 1.469(7) . ?
C62 C64 1.524(14) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O21 73.72(12) . . ?
O1 Sm1 O41 73.57(12) . . ?
O21 Sm1 O41 72.42(12) . . ?
O1 Sm1 O22 117.50(13) . . ?
O21 Sm1 O22 58.90(12) . . ?
O41 Sm1 O22 120.81(13) . . ?
O1 Sm1 O4 59.61(12) . . ?
O21 Sm1 O4 122.33(12) . . ?
O41 Sm1 O4 118.90(11) . . ?
O22 Sm1 O4 114.87(12) . . ?
O1 Sm1 O42 119.13(13) . . ?
O21 Sm1 O42 118.75(13) . . ?
O41 Sm1 O42 58.65(11) . . ?
O22 Sm1 O42 118.48(13) . . ?
O4 Sm1 O42 112.91(12) . . ?
O1 Sm1 Si1 28.56(9) . . ?
O21 Sm1 Si1 96.88(9) . . ?
O41 Sm1 Si1 96.22(8) . . ?
O22 Sm1 Si1 119.71(10) . . ?
O4 Sm1 Si1 31.08(8) . . ?
O42 Sm1 Si1 121.36(9) . . ?
O1 Sm1 Si2 95.01(10) . . ?
O21 Sm1 Si2 28.15(9) . . ?
O41 Sm1 Si2 95.82(9) . . ?
O22 Sm1 Si2 30.75(9) . . ?
O4 Sm1 Si2 123.47(9) . . ?
O42 Sm1 Si2 123.33(9) . . ?
Si1 Sm1 Si2 110.18(4) . . ?
O1 Sm1 Si3 95.69(9) . . ?
O21 Sm1 Si3 94.58(9) . . ?
O41 Sm1 Si3 27.86(8) . . ?
O22 Sm1 Si3 124.38(10) . . ?
O4 Sm1 Si3 120.41(8) . . ?
O42 Sm1 Si3 30.79(9) . . ?
Si1 Sm1 Si3 110.67(3) . . ?
Si2 Sm1 Si3 111.00(4) . . ?
O1 Sm1 Sm2 43.41(9) . . ?
O21 Sm1 Sm2 43.31(9) . . ?
O41 Sm1 Sm2 43.88(8) . . ?
O22 Sm1 Sm2 102.09(9) . . ?
O4 Sm1 Sm2 103.00(8) . . ?
O42 Sm1 Sm2 102.53(8) . . ?
Si1 Sm1 Sm2 71.97(3) . . ?
Si2 Sm1 Sm2 71.39(3) . . ?
Si3 Sm1 Sm2 71.75(2) . . ?
O21 Sm2 O1 75.86(12) . . ?
O21 Sm2 O41 74.74(12) . . ?
O1 Sm2 O41 75.70(13) . . ?
O21 Sm2 C61 99.30(16) . 2_657 ?
O1 Sm2 C61 147.23(16) . 2_657 ?
O41 Sm2 C61 135.12(16) . 2_657 ?
O21 Sm2 C62 136.38(16) . . ?
O1 Sm2 C62 101.53(15) . . ?
O41 Sm2 C62 147.93(16) . . ?
C61 Sm2 C62 59.44(18) 2_657 . ?
O21 Sm2 C63 145.13(15) . 2_657 ?
O1 Sm2 C63 137.09(15) . 2_657 ?
O41 Sm2 C63 99.62(15) . 2_657 ?
C61 Sm2 C63 60.06(18) 2_657 2_657 ?
C62 Sm2 C63 60.27(18) . 2_657 ?
O21 Sm2 C61 167.00(15) . . ?
O1 Sm2 C61 110.94(15) . . ?
O41 Sm2 C61 117.25(16) . . ?
C61 Sm2 C61 68.9(2) 2_657 . ?
C62 Sm2 C61 33.06(18) . . ?
C63 Sm2 C61 33.22(17) 2_657 . ?
O21 Sm2 C62 114.80(15) . 2_657 ?
O1 Sm2 C62 169.09(14) . 2_657 ?
O41 Sm2 C62 108.54(15) . 2_657 ?
C61 Sm2 C62 33.05(18) 2_657 2_657 ?
C62 Sm2 C62 69.4(2) . 2_657 ?
C63 Sm2 C62 33.33(17) 2_657 2_657 ?
C61 Sm2 C62 58.15(17) . 2_657 ?
O21 Sm2 C63 108.67(15) . . ?
O1 Sm2 C63 116.99(15) . . ?
O41 Sm2 C63 167.23(14) . . ?
C61 Sm2 C63 33.05(17) 2_657 . ?
C62 Sm2 C63 33.17(17) . . ?
C63 Sm2 C63 70.4(2) 2_657 . ?
C61 Sm2 C63 58.50(17) . . ?
C62 Sm2 C63 58.73(17) 2_657 . ?
O21 Sm2 Sm1 44.82(9) . . ?
O1 Sm2 Sm1 44.62(8) . . ?
O41 Sm2 Sm1 45.41(8) . . ?
C61 Sm2 Sm1 143.87(13) 2_657 . ?
C62 Sm2 Sm1 145.68(12) . . ?
C63 Sm2 Sm1 144.77(13) 2_657 . ?
C61 Sm2 Sm1 147.27(12) . . ?
C62 Sm2 Sm1 144.89(11) 2_657 . ?
C63 Sm2 Sm1 144.83(12) . . ?
O1 Si1 O3 115.5(2) . . ?
O1 Si1 O2 117.9(2) . . ?
O3 Si1 O2 106.2(2) . . ?
O1 Si1 O4 101.13(19) . . ?
O3 Si1 O4 111.2(2) . . ?
O2 Si1 O4 104.1(2) . . ?
O1 Si1 Sm1 47.37(13) . . ?
O3 Si1 Sm1 126.85(15) . . ?
O2 Si1 Sm1 126.52(16) . . ?
O4 Si1 Sm1 53.81(13) . . ?
O21 Si2 O23 117.7(2) . . ?
O21 Si2 O24 116.8(2) . . ?
O23 Si2 O24 105.9(2) . . ?
O21 Si2 O22 99.8(2) . . ?
O23 Si2 O22 105.5(2) . . ?
O24 Si2 O22 110.4(2) . . ?
O21 Si2 Sm1 46.87(13) . . ?
O23 Si2 Sm1 125.09(15) . . ?
O24 Si2 Sm1 128.54(17) . . ?
O22 Si2 Sm1 52.95(13) . . ?
O41 Si3 O43 117.7(2) . . ?
O41 Si3 O44 116.9(2) . . ?
O43 Si3 O44 105.5(2) . . ?
O41 Si3 O42 100.6(2) . . ?
O43 Si3 O42 104.6(2) . . ?
O44 Si3 O42 110.8(2) . . ?
O41 Si3 Sm1 47.53(13) . . ?
O43 Si3 Sm1 124.10(17) . . ?
O44 Si3 Sm1 129.80(15) . . ?
O42 Si3 Sm1 53.04(14) . . ?
Si1 O1 Sm2 163.9(2) . . ?
Si1 O1 Sm1 104.07(17) . . ?
Sm2 O1 Sm1 91.97(13) . . ?
C1 O2 Si1 130.2(4) . . ?
C5 O3 Si1 131.9(4) . . ?
C9 O4 Si1 129.6(4) . . ?
C9 O4 Sm1 134.3(3) . . ?
Si1 O4 Sm1 95.11(15) . . ?
Si2 O21 Sm2 162.5(2) . . ?
Si2 O21 Sm1 104.98(18) . . ?
Sm2 O21 Sm1 91.87(13) . . ?
C21 O22 Si2 131.0(4) . . ?
C21 O22 Sm1 132.6(3) . . ?
Si2 O22 Sm1 96.30(16) . . ?
C25 O23 Si2 131.2(4) . . ?
C29 O24 Si2 132.2(4) . . ?
Si3 O41 Sm2 164.7(2) . . ?
Si3 O41 Sm1 104.60(16) . . ?
Sm2 O41 Sm1 90.70(12) . . ?
C41 O42 Si3 130.9(4) . . ?
C41 O42 Sm1 132.4(4) . . ?
Si3 O42 Sm1 96.17(16) . . ?
C45 O43 Si3 131.3(4) . . ?
C49 O44 Si3 131.7(4) . . ?
O2 C1 C3 110.3(6) . . ?
O2 C1 C4 109.1(6) . . ?
C3 C1 C4 110.9(8) . . ?
O2 C1 C2 105.4(6) . . ?
C3 C1 C2 111.6(7) . . ?
C4 C1 C2 109.4(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C8 110.8(5) . . ?
O3 C5 C6 108.4(5) . . ?
C8 C5 C6 110.3(6) . . ?
O3 C5 C7 105.7(5) . . ?
C8 C5 C7 110.1(6) . . ?
C6 C5 C7 111.4(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C11 106.8(5) . . ?
O4 C9 C12 108.2(5) . . ?
C11 C9 C12 111.8(6) . . ?
O4 C9 C10 110.4(5) . . ?
C11 C9 C10 108.6(6) . . ?
C12 C9 C10 110.9(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C24B 105.1(12) . . ?
O22 C21 C23B 102.5(11) . . ?
C24B C21 C23B 114.4(11) . . ?
O22 C21 C22B 107.8(11) . . ?
C24B C21 C22B 113.0(11) . . ?
C23B C21 C22B 112.9(10) . . ?
O22 C21 C23A 114.0(6) . . ?
O22 C21 C24A 107.6(6) . . ?
C23A C21 C24A 112.3(7) . . ?
O22 C21 C22A 105.6(5) . . ?
C23A C21 C22A 108.5(7) . . ?
C24A C21 C22A 108.5(6) . . ?
C21 C22A H22A 109.5 . . ?
C21 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21 C22B H22D 109.5 . . ?
C21 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21 C23A H23A 109.5 . . ?
C21 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21 C23B H23D 109.5 . . ?
C21 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21 C24A H24A 109.5 . . ?
C21 C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21 C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C21 C24B H24D 109.5 . . ?
C21 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O23 C25 C28 108.8(6) . . ?
O23 C25 C26 110.2(5) . . ?
C28 C25 C26 110.9(7) . . ?
O23 C25 C27 106.1(6) . . ?
C28 C25 C27 110.7(6) . . ?
C26 C25 C27 110.0(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C31 109.4(6) . . ?
O24 C29 C30 105.2(6) . . ?
C31 C29 C30 110.9(8) . . ?
O24 C29 C32 110.2(6) . . ?
C31 C29 C32 110.4(7) . . ?
C30 C29 C32 110.6(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C43 108.0(6) . . ?
O42 C41 C42 105.6(5) . . ?
C43 C41 C42 111.3(7) . . ?
O42 C41 C44 111.0(5) . . ?
C43 C41 C44 110.1(7) . . ?
C42 C41 C44 110.8(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C48 110.3(7) . . ?
O43 C45 C46 105.5(6) . . ?
C48 C45 C46 111.4(9) . . ?
O43 C45 C47 109.3(8) . . ?
C48 C45 C47 109.8(11) . . ?
C46 C45 C47 110.4(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C52 110.6(5) . . ?
O44 C49 C50 105.4(5) . . ?
C52 C49 C50 110.1(6) . . ?
O44 C49 C51 108.1(5) . . ?
C52 C49 C51 111.4(6) . . ?
C50 C49 C51 111.1(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C62 C61 C63 121.6(5) . 2_657 ?
C62 C61 Sm2 75.7(3) . 2_657 ?
C63 C61 Sm2 76.6(3) 2_657 2_657 ?
C62 C61 Sm2 71.9(3) . . ?
C63 C61 Sm2 72.0(3) 2_657 . ?
Sm2 C61 Sm2 111.1(2) 2_657 . ?
C62 C61 H61 119.2 . . ?
C63 C61 H61 119.2 2_657 . ?
Sm2 C61 H61 119.3 2_657 . ?
Sm2 C61 H61 129.5 . . ?
C61 C62 C63 120.1(5) . . ?
C61 C62 C64 118.9(8) . . ?
C63 C62 C64 117.7(9) . . ?
C61 C62 Sm2 75.1(3) . . ?
C63 C62 Sm2 76.2(3) . . ?
C64 C62 Sm2 137.9(6) . . ?
C61 C62 Sm2 71.2(3) . 2_657 ?
C63 C62 Sm2 71.6(3) . 2_657 ?
C64 C62 Sm2 111.5(6) . 2_657 ?
Sm2 C62 Sm2 110.6(2) . 2_657 ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
Sm2 C62 H62 119.8 . . ?
Sm2 C62 H62 129.6 2_657 . ?
C61 C63 C62 117.6(5) 2_657 . ?
C61 C63 Sm2 74.8(3) 2_657 2_657 ?
C62 C63 Sm2 75.0(3) . 2_657 ?
C61 C63 Sm2 70.3(3) 2_657 . ?
C62 C63 Sm2 70.6(3) . . ?
Sm2 C63 Sm2 109.6(2) 2_657 . ?
C61 C63 H63 121.2 2_657 . ?
C62 C63 H63 121.2 . . ?
Sm2 C63 H63 120.2 2_657 . ?
Sm2 C63 H63 130.2 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Si1 O1 Sm2 -63.5(9) . . . . ?
O2 Si1 O1 Sm2 63.5(9) . . . . ?
O4 Si1 O1 Sm2 176.3(8) . . . . ?
Sm1 Si1 O1 Sm2 178.9(10) . . . . ?
O3 Si1 O1 Sm1 117.6(2) . . . . ?
O2 Si1 O1 Sm1 -115.3(2) . . . . ?
O4 Si1 O1 Sm1 -2.6(2) . . . . ?
O1 Si1 O2 C1 -81.5(6) . . . . ?
O3 Si1 O2 C1 49.9(6) . . . . ?
O4 Si1 O2 C1 167.5(5) . . . . ?
Sm1 Si1 O2 C1 -137.4(5) . . . . ?
O1 Si1 O3 C5 -34.7(6) . . . . ?
O2 Si1 O3 C5 -167.5(5) . . . . ?
O4 Si1 O3 C5 79.8(6) . . . . ?
Sm1 Si1 O3 C5 19.9(6) . . . . ?
O1 Si1 O4 C9 -167.7(5) . . . . ?
O3 Si1 O4 C9 69.1(5) . . . . ?
O2 Si1 O4 C9 -44.9(5) . . . . ?
Sm1 Si1 O4 C9 -170.0(5) . . . . ?
O1 Si1 O4 Sm1 2.4(2) . . . . ?
O3 Si1 O4 Sm1 -120.86(18) . . . . ?
O2 Si1 O4 Sm1 125.17(18) . . . . ?
O23 Si2 O21 Sm2 50.2(8) . . . . ?
O24 Si2 O21 Sm2 -77.5(8) . . . . ?
O22 Si2 O21 Sm2 163.5(7) . . . . ?
Sm1 Si2 O21 Sm2 163.6(9) . . . . ?
O23 Si2 O21 Sm1 -113.5(2) . . . . ?
O24 Si2 O21 Sm1 118.9(2) . . . . ?
O22 Si2 O21 Sm1 -0.1(2) . . . . ?
O21 Si2 O22 C21 -177.7(5) . . . . ?
O23 Si2 O22 C21 -55.3(6) . . . . ?
O24 Si2 O22 C21 58.7(6) . . . . ?
Sm1 Si2 O22 C21 -177.8(6) . . . . ?
O21 Si2 O22 Sm1 0.1(2) . . . . ?
O23 Si2 O22 Sm1 122.56(19) . . . . ?
O24 Si2 O22 Sm1 -123.5(2) . . . . ?
O21 Si2 O23 C25 -85.6(6) . . . . ?
O24 Si2 O23 C25 47.2(6) . . . . ?
O22 Si2 O23 C25 164.3(5) . . . . ?
Sm1 Si2 O23 C25 -140.5(5) . . . . ?
O21 Si2 O24 C29 -22.4(7) . . . . ?
O23 Si2 O24 C29 -155.6(6) . . . . ?
O22 Si2 O24 C29 90.7(7) . . . . ?
Sm1 Si2 O24 C29 32.4(8) . . . . ?
O43 Si3 O41 Sm2 70.2(9) . . . . ?
O44 Si3 O41 Sm2 -57.0(9) . . . . ?
O42 Si3 O41 Sm2 -177.0(8) . . . . ?
Sm1 Si3 O41 Sm2 -177.6(10) . . . . ?
O43 Si3 O41 Sm1 -112.2(2) . . . . ?
O44 Si3 O41 Sm1 120.6(2) . . . . ?
O42 Si3 O41 Sm1 0.7(2) . . . . ?
O41 Si3 O42 C41 -172.6(5) . . . . ?
O43 Si3 O42 C41 -50.0(5) . . . . ?
O44 Si3 O42 C41 63.2(5) . . . . ?
Sm1 Si3 O42 C41 -172.0(6) . . . . ?
O41 Si3 O42 Sm1 -0.6(2) . . . . ?
O43 Si3 O42 Sm1 121.9(2) . . . . ?
O44 Si3 O42 Sm1 -124.85(18) . . . . ?
O41 Si3 O43 C45 -86.2(6) . . . . ?
O44 Si3 O43 C45 46.3(6) . . . . ?
O42 Si3 O43 C45 163.2(6) . . . . ?
Sm1 Si3 O43 C45 -141.8(5) . . . . ?
O41 Si3 O44 C49 -29.6(6) . . . . ?
O43 Si3 O44 C49 -162.5(5) . . . . ?
O42 Si3 O44 C49 84.8(5) . . . . ?
Sm1 Si3 O44 C49 26.2(6) . . . . ?
Si1 O2 C1 C3 44.5(9) . . . . ?
Si1 O2 C1 C4 -77.6(8) . . . . ?
Si1 O2 C1 C2 165.0(5) . . . . ?
Si1 O3 C5 C8 -40.2(8) . . . . ?
Si1 O3 C5 C6 80.9(7) . . . . ?
Si1 O3 C5 C7 -159.5(5) . . . . ?
Si1 O4 C9 C11 -158.6(4) . . . . ?
Sm1 O4 C9 C11 35.3(7) . . . . ?
Si1 O4 C9 C12 80.8(6) . . . . ?
Sm1 O4 C9 C12 -85.2(6) . . . . ?
Si1 O4 C9 C10 -40.8(7) . . . . ?
Sm1 O4 C9 C10 153.2(4) . . . . ?
Si2 O22 C21 C24B 88.4(12) . . . . ?
Sm1 O22 C21 C24B -88.6(12) . . . . ?
Si2 O22 C21 C23B -151.7(12) . . . . ?
Sm1 O22 C21 C23B 31.3(12) . . . . ?
Si2 O22 C21 C22B -32.3(13) . . . . ?
Sm1 O22 C21 C22B 150.6(12) . . . . ?
Si2 O22 C21 C23A 30.5(9) . . . . ?
Sm1 O22 C21 C23A -146.6(7) . . . . ?
Si2 O22 C21 C24A -94.8(7) . . . . ?
Sm1 O22 C21 C24A 88.2(7) . . . . ?
Si2 O22 C21 C22A 149.5(5) . . . . ?
Sm1 O22 C21 C22A -27.5(8) . . . . ?
Si2 O23 C25 C28 -80.2(7) . . . . ?
Si2 O23 C25 C26 41.6(8) . . . . ?
Si2 O23 C25 C27 160.7(5) . . . . ?
Si2 O24 C29 C31 79.9(8) . . . . ?
Si2 O24 C29 C30 -160.9(7) . . . . ?
Si2 O24 C29 C32 -41.7(9) . . . . ?
Si3 O42 C41 C43 80.5(7) . . . . ?
Sm1 O42 C41 C43 -88.6(7) . . . . ?
Si3 O42 C41 C42 -160.3(6) . . . . ?
Sm1 O42 C41 C42 30.6(8) . . . . ?
Si3 O42 C41 C44 -40.2(8) . . . . ?
Sm1 O42 C41 C44 150.7(5) . . . . ?
Si3 O43 C45 C48 39.4(11) . . . . ?
Si3 O43 C45 C46 159.8(6) . . . . ?
Si3 O43 C45 C47 -81.4(10) . . . . ?
Si3 O44 C49 C52 -38.2(7) . . . . ?
Si3 O44 C49 C50 -157.2(5) . . . . ?
Si3 O44 C49 C51 83.9(7) . . . . ?
C63 C61 C62 C63 9.7(8) 2_657 . . . ?
Sm2 C61 C62 C63 -54.4(4) 2_657 . . . ?
Sm2 C61 C62 C63 63.9(4) . . . . ?
C63 C61 C62 C64 168.9(8) 2_657 . . . ?
Sm2 C61 C62 C64 104.8(8) 2_657 . . . ?
Sm2 C61 C62 C64 -136.8(8) . . . . ?
C63 C61 C62 Sm2 -54.3(5) 2_657 . . . ?
Sm2 C61 C62 Sm2 -118.37(16) 2_657 . . . ?
C63 C61 C62 Sm2 64.1(4) 2_657 . . 2_657 ?
Sm2 C61 C62 Sm2 118.37(16) . . . 2_657 ?
C61 C62 C63 C61 -9.3(8) . . . 2_657 ?
C64 C62 C63 C61 -168.7(7) . . . 2_657 ?
Sm2 C62 C63 C61 54.1(4) . . . 2_657 ?
Sm2 C62 C63 C61 -63.5(4) 2_657 . . 2_657 ?
C61 C62 C63 Sm2 54.2(4) . . . 2_657 ?
C64 C62 C63 Sm2 -105.2(7) . . . 2_657 ?
Sm2 C62 C63 Sm2 117.58(16) . . . 2_657 ?
C61 C62 C63 Sm2 -63.3(4) . . . . ?
C64 C62 C63 Sm2 137.2(7) . . . . ?
Sm2 C62 C63 Sm2 -117.58(16) 2_657 . . . ?

_refine_diff_density_max         3.245
_refine_diff_density_min         -1.880
_refine_diff_density_rms         0.156



####################################################################### 
# 
# 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_dt211_sq
_database_code_depnum_ccdc_archive 'CCDC 1843439'
_audit_update_record             
;
2018-05-15 deposited with the CCDC.
2018-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C79 H169 K2 O24 Si6 Sm2'
_chemical_formula_sum            'C79 H169 K2 O24 Si6 Sm2'
_chemical_formula_weight         2050.57

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'
K K 0.3868 1.0657 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.3255(8)
_cell_length_b                   13.4570(8)
_cell_length_c                   19.2064(12)
_cell_angle_alpha                80.512(5)
_cell_angle_beta                 72.563(6)
_cell_angle_gamma                64.969(6)
_cell_volume                     2974.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    140.00(10)
_cell_measurement_reflns_used    4181
_cell_measurement_theta_min      3.7510
_cell_measurement_theta_max      71.3210

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             1081
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.163
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 8 -3 0.1620
8 0 2 0.0669
4 -1 11 0.0732
6 1 11 0.0607
0 3 11 0.0706
-1 1 11 0.0732
1 4 11 0.0789
-7 1 2 0.0855
-1 7 1 0.1400
-5 -2 -12 0.0952
1 5 -9 0.1508
5 3 -7 0.1344
6 6 -4 0.1451
2 -4 -9 0.0918
6 -2 -1 0.0726
7 -2 3 0.0705
8 3 -2 0.1058
-6 3 2 0.0886
3 0 12 0.0604
-5 -8 1 0.1689
-7 1 -6 0.0903
_exptl_absorpt_coefficient_mu    8.981
_shelx_estimated_absorpt_T_min   0.151
_shelx_estimated_absorpt_T_max   0.322
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_T_max  0.621
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      140.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -18.00   1.00   20.00    --  -42.88 -57.00 120.00   94
  2  ω    -56.00  22.00   1.00   20.00    --  -42.88  57.00  60.00   78
  3  ω    -67.00  30.00   1.00   20.00    --  -42.88  57.00 -90.00   97
  4  ω     56.00  96.00   1.00   20.00    --   42.88-125.00  60.00   40
  5  ω     38.00 114.00   1.00   20.00    --   42.88  37.00   0.00   76
  6  ω     39.00 125.00   1.00   80.00    --  109.26 -45.00 -60.00   86
  7  ω     78.00 138.00   1.00   80.00    --  109.26 -61.00  90.00   60
  8  ω     89.00 116.00   1.00   80.00    --  109.26 -77.00-120.00   27
  9  ω     60.00 108.00   1.00   80.00    --  109.26 -94.00-120.00   48
 10  ω     37.00 124.00   1.00   80.00    --  109.26 -45.00-150.00   87
 11  ω     61.00 114.00   1.00   80.00    --  109.26-111.00  60.00   53
 12  ω     39.00 135.00   1.00   80.00    --  109.26 -45.00  60.00   96
 13  ω     83.00 108.00   1.00   80.00    --  109.26 -94.00 -60.00   25
 14  ω     78.00 106.00   1.00   80.00    --  109.26 -94.00-180.00   28
 15  ω    121.00 169.00   1.00   80.00    --  109.26  30.00  90.00   48
 16  ω     74.00 116.00   1.00   80.00    --  109.26-111.00 120.00   42
 17  ω    100.00 172.00   1.00   80.00    --  109.26 111.00-150.00   72
 18  ω    121.00 148.00   1.00   80.00    --  109.26 111.00   0.00   27
 19  ω     35.00 170.00   1.00   80.00    --  109.26   0.00  60.00  135
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            12278
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.629
_diffrn_reflns_theta_max         76.151
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12278
_reflns_number_gt                7202
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 3.10 (CCDC, 2017)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12278
_refine_ls_number_parameters     543
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2024
_refine_ls_wR_factor_gt          0.1869
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.000
_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 0.39918(4) 0.46769(4) 0.11608(3) 0.05261(16) Uani 1 1 d . . . . .
K1 K 0.26180(11) 0.41693(9) 0.28892(7) 0.0300(3) Uani 1 1 d . . . . .
Si1 Si 0.09319(19) 0.64916(17) 0.21058(13) 0.0497(5) Uani 1 1 d . . . . .
Si2 Si 0.50381(19) 0.44889(17) 0.28331(13) 0.0500(5) Uani 1 1 d . . . . .
Si3 Si 0.33829(19) 0.21001(16) 0.18141(13) 0.0483(5) Uani 1 1 d . . . . .
O1 O 0.2206(4) 0.5735(4) 0.1750(3) 0.0512(13) Uani 1 1 d . . . . .
O2 O 0.0037(5) 0.6637(4) 0.1649(3) 0.0568(14) Uani 1 1 d . . . . .
O3 O 0.0704(5) 0.7722(4) 0.2267(4) 0.0620(15) Uani 1 1 d . . . . .
O4 O 0.0616(5) 0.5911(5) 0.2920(3) 0.0591(14) Uani 1 1 d . . . . .
O21 O 0.4545(5) 0.4597(4) 0.2157(3) 0.0504(13) Uani 1 1 d . . . . .
O22 O 0.5143(5) 0.5578(5) 0.3001(4) 0.0685(18) Uani 1 1 d . . . . .
O23 O 0.4145(5) 0.4144(5) 0.3532(3) 0.0602(15) Uani 1 1 d . . . . .
O24 O 0.6289(5) 0.3487(5) 0.2803(4) 0.0650(16) Uani 1 1 d . . . . .
O41 O 0.3597(5) 0.3197(4) 0.1578(3) 0.0532(13) Uani 1 1 d . . . . .
O42 O 0.2633(5) 0.2249(4) 0.2680(3) 0.0515(13) Uani 1 1 d . . . . .
O43 O 0.4550(5) 0.0987(4) 0.1723(4) 0.0593(15) Uani 1 1 d . . . . .
O44 O 0.2592(5) 0.1879(5) 0.1411(3) 0.0581(14) Uani 1 1 d . . . . .
C1 C -0.0016(8) 0.5877(8) 0.1224(6) 0.065(2) Uani 1 1 d . . . . .
C2 C 0.0386(9) 0.4720(7) 0.1550(7) 0.077(3) Uani 1 1 d . . . . .
H2A H 0.120449 0.444641 0.152225 0.115 Uiso 1 1 calc R U . . .
H2B H 0.025873 0.424724 0.127821 0.115 Uiso 1 1 calc R U . . .
H2C H -0.004570 0.471507 0.206264 0.115 Uiso 1 1 calc R U . . .
C3 C 0.0703(10) 0.5965(11) 0.0436(6) 0.089(4) Uani 1 1 d . . . . .
H3A H 0.042635 0.673124 0.025237 0.133 Uiso 1 1 calc R U . . .
H3B H 0.062759 0.550915 0.012227 0.133 Uiso 1 1 calc R U . . .
H3C H 0.150952 0.571009 0.043514 0.133 Uiso 1 1 calc R U . . .
C4 C -0.1290(9) 0.6297(9) 0.1230(6) 0.076(3) Uani 1 1 d . . . . .
H4A H -0.172283 0.611673 0.170731 0.113 Uiso 1 1 calc R U . . .
H4B H -0.136015 0.594535 0.084846 0.113 Uiso 1 1 calc R U . . .
H4C H -0.159720 0.709436 0.113667 0.113 Uiso 1 1 calc R U . . .
C5 C 0.0562(11) 0.8710(8) 0.1809(8) 0.088(3) Uani 1 1 d . U . . .
C6 C 0.1387(16) 0.8422(11) 0.1097(8) 0.133(5) Uani 1 1 d . U . . .
H6A H 0.216613 0.816581 0.115345 0.199 Uiso 1 1 calc R U . . .
H6B H 0.123775 0.906976 0.076111 0.199 Uiso 1 1 calc R U . . .
H6C H 0.131003 0.783835 0.090012 0.199 Uiso 1 1 calc R U . . .
C7 C -0.0594(12) 0.9249(10) 0.1720(10) 0.123(5) Uani 1 1 d . U . . .
H7A H -0.074491 0.876677 0.147098 0.184 Uiso 1 1 calc R U . . .
H7B H -0.067713 0.993554 0.142723 0.184 Uiso 1 1 calc R U . . .
H7C H -0.114173 0.941044 0.220040 0.184 Uiso 1 1 calc R U . . .
C8 C 0.0808(11) 0.9435(8) 0.2187(8) 0.097(4) Uani 1 1 d . U . . .
H8A H 0.023777 0.963089 0.265771 0.146 Uiso 1 1 calc R U . . .
H8B H 0.077216 1.010311 0.188300 0.146 Uiso 1 1 calc R U . . .
H8C H 0.157488 0.904509 0.226951 0.146 Uiso 1 1 calc R U . . .
C9 C -0.0371(9) 0.6279(9) 0.3542(6) 0.073(3) Uani 1 1 d . . . . .
C10 C -0.1481(10) 0.6836(12) 0.3294(7) 0.101(4) Uani 1 1 d . . . . .
H10A H -0.148560 0.750474 0.299918 0.152 Uiso 1 1 calc R U . . .
H10B H -0.213947 0.702624 0.372322 0.152 Uiso 1 1 calc R U . . .
H10C H -0.152874 0.633369 0.300135 0.152 Uiso 1 1 calc R U . . .
C11 C -0.0194(12) 0.7024(11) 0.3954(7) 0.100(4) Uani 1 1 d . . . . .
H11A H 0.046538 0.660139 0.415898 0.150 Uiso 1 1 calc R U . . .
H11B H -0.088098 0.734378 0.435079 0.150 Uiso 1 1 calc R U . . .
H11C H -0.005047 0.761236 0.362121 0.150 Uiso 1 1 calc R U . . .
C12 C -0.0393(12) 0.5250(11) 0.4015(7) 0.103(4) Uani 1 1 d . . . . .
H12C H 0.036133 0.481813 0.410837 0.154 Uiso 1 1 calc R U . . .
H12A H -0.058400 0.480763 0.375924 0.154 Uiso 1 1 calc R U . . .
H12B H -0.097177 0.546709 0.448036 0.154 Uiso 1 1 calc R U . . .
C21 C 0.4550(10) 0.6734(7) 0.2861(7) 0.076(3) Uani 1 1 d . . . . .
C22 C 0.5016(13) 0.7043(10) 0.2074(8) 0.111(5) Uani 1 1 d . . . . .
H22A H 0.581844 0.692799 0.199497 0.166 Uiso 1 1 calc R U . . .
H22B H 0.456547 0.781728 0.196952 0.166 Uiso 1 1 calc R U . . .
H22C H 0.496632 0.658463 0.174970 0.166 Uiso 1 1 calc R U . . .
C23 C 0.3260(9) 0.6991(8) 0.3008(7) 0.086(3) Uani 1 1 d . . . . .
H23A H 0.311749 0.681388 0.258101 0.129 Uiso 1 1 calc R U . . .
H23B H 0.281196 0.777292 0.309997 0.129 Uiso 1 1 calc R U . . .
H23C H 0.303183 0.655093 0.343532 0.129 Uiso 1 1 calc R U . . .
C24 C 0.4756(12) 0.7307(9) 0.3370(8) 0.111(5) Uani 1 1 d . . . . .
H24A H 0.423351 0.731138 0.385395 0.166 Uiso 1 1 calc R U . . .
H24B H 0.462129 0.806434 0.318483 0.166 Uiso 1 1 calc R U . . .
H24C H 0.555041 0.692342 0.340547 0.166 Uiso 1 1 calc R U . . .
C25 C 0.4149(10) 0.3882(10) 0.4293(6) 0.078(3) Uani 1 1 d . U . . .
C26 C 0.3406(15) 0.4920(12) 0.4692(8) 0.122(5) Uani 1 1 d . U . . .
H26A H 0.383348 0.538605 0.461322 0.184 Uiso 1 1 calc R U . . .
H26B H 0.317712 0.474090 0.521519 0.184 Uiso 1 1 calc R U . . .
H26C H 0.272098 0.531156 0.450780 0.184 Uiso 1 1 calc R U . . .
C27 C 0.3579(13) 0.3070(11) 0.4560(8) 0.103(4) Uani 1 1 d . U . . .
H27A H 0.284700 0.335907 0.442945 0.155 Uiso 1 1 calc R U . . .
H27B H 0.344360 0.296030 0.509230 0.155 Uiso 1 1 calc R U . . .
H27C H 0.408077 0.236682 0.433154 0.155 Uiso 1 1 calc R U . . .
C28 C 0.5284(13) 0.3401(16) 0.4426(8) 0.135(5) Uani 1 1 d . U . . .
H28A H 0.564884 0.262226 0.431573 0.202 Uiso 1 1 calc R U . . .
H28B H 0.521450 0.347482 0.493925 0.202 Uiso 1 1 calc R U . . .
H28C H 0.575236 0.378315 0.411221 0.202 Uiso 1 1 calc R U . . .
C29 C 0.7436(8) 0.3401(8) 0.2440(6) 0.067(3) Uani 1 1 d . . . . .
C30 C 0.7806(9) 0.3926(9) 0.2897(8) 0.091(4) Uani 1 1 d . . . . .
H30A H 0.729639 0.470574 0.294141 0.137 Uiso 1 1 calc R U . . .
H30B H 0.859449 0.385474 0.266268 0.137 Uiso 1 1 calc R U . . .
H30C H 0.776840 0.356043 0.338375 0.137 Uiso 1 1 calc R U . . .
C31 C 0.8173(10) 0.2199(9) 0.2429(9) 0.105(5) Uani 1 1 d . . . . .
H31A H 0.814126 0.189413 0.293119 0.158 Uiso 1 1 calc R U . . .
H31B H 0.896567 0.208501 0.217037 0.158 Uiso 1 1 calc R U . . .
H31C H 0.789402 0.182867 0.217802 0.158 Uiso 1 1 calc R U . . .
C32 C 0.7474(11) 0.3949(11) 0.1688(8) 0.100(4) Uani 1 1 d . . . . .
H32A H 0.736627 0.351550 0.137491 0.150 Uiso 1 1 calc R U . . .
H32B H 0.821866 0.400010 0.147892 0.150 Uiso 1 1 calc R U . . .
H32C H 0.686251 0.468728 0.172090 0.150 Uiso 1 1 calc R U . . .
C41 C 0.2018(8) 0.1619(7) 0.3140(5) 0.060(2) Uani 1 1 d . . . . .
C42 C 0.1871(9) 0.1853(9) 0.3919(5) 0.075(3) Uani 1 1 d . . . . .
H42A H 0.262284 0.167753 0.399683 0.112 Uiso 1 1 calc R U . . .
H42B H 0.150718 0.140056 0.425916 0.112 Uiso 1 1 calc R U . . .
H42C H 0.138729 0.263055 0.400404 0.112 Uiso 1 1 calc R U . . .
C43 C 0.0859(8) 0.2021(8) 0.2959(6) 0.070(3) Uani 1 1 d . . . . .
H43A H 0.051338 0.282503 0.293603 0.105 Uiso 1 1 calc R U . . .
H43B H 0.034893 0.174414 0.333975 0.105 Uiso 1 1 calc R U . . .
H43C H 0.097294 0.174921 0.248659 0.105 Uiso 1 1 calc R U . . .
C44 C 0.2689(9) 0.0400(7) 0.3000(6) 0.073(3) Uani 1 1 d . . . . .
H44A H 0.289369 0.029088 0.247602 0.110 Uiso 1 1 calc R U . . .
H44B H 0.221571 -0.000458 0.326625 0.110 Uiso 1 1 calc R U . . .
H44C H 0.338805 0.012987 0.316884 0.110 Uiso 1 1 calc R U . . .
C45 C 0.5639(8) 0.0747(7) 0.1868(6) 0.062(2) Uani 1 1 d . . . . .
C46 C 0.5464(9) 0.1285(8) 0.2560(6) 0.069(3) Uani 1 1 d . . . . .
H46A H 0.511877 0.208509 0.248700 0.103 Uiso 1 1 calc R U . . .
H46B H 0.620642 0.106583 0.266601 0.103 Uiso 1 1 calc R U . . .
H46C H 0.495636 0.104897 0.297039 0.103 Uiso 1 1 calc R U . . .
C47 C 0.6153(9) -0.0499(8) 0.1963(8) 0.090(4) Uani 1 1 d . . . . .
H47A H 0.564743 -0.073397 0.237615 0.135 Uiso 1 1 calc R U . . .
H47B H 0.690689 -0.074274 0.205833 0.135 Uiso 1 1 calc R U . . .
H47C H 0.623699 -0.082210 0.151733 0.135 Uiso 1 1 calc R U . . .
C48 C 0.6364(9) 0.1130(10) 0.1224(6) 0.083(3) Uani 1 1 d . . . . .
H48A H 0.654485 0.070652 0.080092 0.124 Uiso 1 1 calc R U . . .
H48B H 0.707594 0.102347 0.133327 0.124 Uiso 1 1 calc R U . . .
H48C H 0.594703 0.191035 0.111338 0.124 Uiso 1 1 calc R U . . .
C49 C 0.2838(9) 0.1487(8) 0.0700(6) 0.070(3) Uani 1 1 d . . . . .
C50 C 0.3486(11) 0.0239(8) 0.0723(7) 0.090(4) Uani 1 1 d . . . . .
H50A H 0.394989 0.002291 0.107668 0.136 Uiso 1 1 calc R U . . .
H50B H 0.398796 0.000384 0.023806 0.136 Uiso 1 1 calc R U . . .
H50C H 0.293702 -0.011076 0.087019 0.136 Uiso 1 1 calc R U . . .
C51 C 0.1694(10) 0.1745(10) 0.0565(7) 0.091(4) Uani 1 1 d . . . . .
H51A H 0.126040 0.141049 0.096206 0.136 Uiso 1 1 calc R U . . .
H51B H 0.181354 0.145067 0.009988 0.136 Uiso 1 1 calc R U . . .
H51C H 0.126381 0.254278 0.054672 0.136 Uiso 1 1 calc R U . . .
C52 C 0.3523(13) 0.2043(12) 0.0116(7) 0.105(4) Uani 1 1 d . . . . .
H52A H 0.305243 0.282946 0.007663 0.158 Uiso 1 1 calc R U . . .
H52B H 0.374095 0.171675 -0.035470 0.158 Uiso 1 1 calc R U . . .
H52C H 0.421496 0.193739 0.025242 0.158 Uiso 1 1 calc R U . . .
C53 C 0.5327(7) 0.3892(6) -0.0177(5) 0.0523(19) Uani 1 1 d . . . . .
C54 C 0.6046(7) 0.4145(7) 0.0111(5) 0.0534(19) Uani 1 1 d . . . . .
H54 H 0.674937 0.358886 0.017833 0.064 Uiso 1 1 calc R U . . .
C55 C 0.4302(7) 0.4740(7) -0.0304(5) 0.055(2) Uani 1 1 d . . . . .
H55 H 0.383755 0.457317 -0.051861 0.065 Uiso 1 1 calc R U . . .
C56 C 0.573(3) 0.277(2) -0.0520(16) 0.115(10) Uani 0.5 1 d . . P . .
H56A H 0.617735 0.217384 -0.022767 0.173 Uiso 0.5 1 calc R U P . .
H56B H 0.620216 0.277525 -0.102051 0.173 Uiso 0.5 1 calc R U P . .
H56C H 0.505659 0.264520 -0.052843 0.173 Uiso 0.5 1 calc R U P . .


_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 O21 2.219(5) . ?
Sm1 O41 2.235(5) . ?
Sm1 O1 2.241(5) . ?
Sm1 C54 2.686(9) 2_665 ?
Sm1 C55 2.709(8) 2_665 ?
Sm1 C55 2.711(9) . ?
Sm1 C53 2.712(8) 2_665 ?
Sm1 C53 2.729(9) . ?
Sm1 C54 2.752(8) . ?
Sm1 K1 3.3922(15) . ?
K1 O23 2.664(6) . ?
K1 O42 2.671(5) . ?
K1 O4 2.697(6) . ?
K1 O41 2.726(6) . ?
K1 O21 2.778(5) . ?
K1 O1 2.785(6) . ?
K1 Si3 3.360(2) . ?
K1 Si2 3.398(2) . ?
K1 Si1 3.408(3) . ?
Si1 O1 1.568(6) . ?
Si1 O2 1.613(6) . ?
Si1 O3 1.618(5) . ?
Si1 O4 1.648(7) . ?
Si2 O21 1.584(6) . ?
Si2 O22 1.621(5) . ?
Si2 O24 1.632(6) . ?
Si2 O23 1.655(6) . ?
Si3 O41 1.588(5) . ?
Si3 O44 1.622(6) . ?
Si3 O43 1.626(6) . ?
Si3 O42 1.657(6) . ?
O2 C1 1.445(10) . ?
O3 C5 1.441(13) . ?
O4 C9 1.451(11) . ?
O22 C21 1.437(11) . ?
O23 C25 1.447(12) . ?
O24 C29 1.440(11) . ?
O42 C41 1.442(10) . ?
O43 C45 1.450(10) . ?
O44 C49 1.438(11) . ?
C1 C2 1.509(14) . ?
C1 C4 1.544(13) . ?
C1 C3 1.545(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 C7 1.449(16) . ?
C5 C6 1.464(19) . ?
C5 C8 1.495(13) . ?
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 C11 1.504(14) . ?
C9 C10 1.531(16) . ?
C9 C12 1.531(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 H12C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C21 C24 1.489(13) . ?
C21 C22 1.513(17) . ?
C21 C23 1.546(15) . ?
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 C28 1.456(18) . ?
C25 C26 1.499(17) . ?
C25 C27 1.523(16) . ?
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 C31 1.496(14) . ?
C29 C32 1.506(17) . ?
C29 C30 1.509(13) . ?
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 1.517(14) . ?
C41 C44 1.524(12) . ?
C41 C43 1.534(13) . ?
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 C48 1.492(14) . ?
C45 C47 1.522(12) . ?
C45 C46 1.528(13) . ?
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 C51 1.507(14) . ?
C49 C52 1.529(17) . ?
C49 C50 1.531(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.413(11) . ?
C53 C55 1.420(12) . ?
C53 C56 1.56(3) . ?
C54 C55 1.448(11) 2_665 ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 Sm1 O41 90.1(2) . . ?
O21 Sm1 O1 88.6(2) . . ?
O41 Sm1 O1 89.12(19) . . ?
O21 Sm1 C54 137.7(2) . 2_665 ?
O41 Sm1 C54 132.0(2) . 2_665 ?
O1 Sm1 C54 95.4(2) . 2_665 ?
O21 Sm1 C55 91.9(2) . 2_665 ?
O41 Sm1 C55 141.2(2) . 2_665 ?
O1 Sm1 C55 129.6(2) . 2_665 ?
C54 Sm1 C55 54.0(3) 2_665 2_665 ?
O21 Sm1 C55 153.6(2) . . ?
O41 Sm1 C55 104.6(2) . . ?
O1 Sm1 C55 113.1(2) . . ?
C54 Sm1 C55 31.1(2) 2_665 . ?
C55 Sm1 C55 62.9(3) 2_665 . ?
O21 Sm1 C53 107.9(2) . 2_665 ?
O41 Sm1 C53 158.3(2) . 2_665 ?
O1 Sm1 C53 103.1(2) . 2_665 ?
C54 Sm1 C53 30.3(2) 2_665 2_665 ?
C55 Sm1 C53 30.4(3) 2_665 2_665 ?
C55 Sm1 C53 54.2(2) . 2_665 ?
O21 Sm1 C53 128.1(2) . . ?
O41 Sm1 C53 95.8(2) . . ?
O1 Sm1 C53 142.8(2) . . ?
C54 Sm1 C53 54.9(2) 2_665 . ?
C55 Sm1 C53 54.0(2) 2_665 . ?
C55 Sm1 C53 30.3(3) . . ?
C53 Sm1 C53 63.6(3) 2_665 . ?
O21 Sm1 C54 101.1(2) . . ?
O41 Sm1 C54 111.3(2) . . ?
O1 Sm1 C54 157.2(2) . . ?
C54 Sm1 C54 63.6(3) 2_665 . ?
C55 Sm1 C54 30.7(2) 2_665 . ?
C55 Sm1 C54 53.3(3) . . ?
C53 Sm1 C54 54.3(2) 2_665 . ?
C53 Sm1 C54 29.9(2) . . ?
O21 Sm1 K1 54.64(14) . . ?
O41 Sm1 K1 53.27(15) . . ?
O1 Sm1 K1 54.75(15) . . ?
C54 Sm1 K1 149.90(18) 2_665 . ?
C55 Sm1 K1 146.32(19) 2_665 . ?
C55 Sm1 K1 150.73(17) . . ?
C53 Sm1 K1 147.95(18) 2_665 . ?
C53 Sm1 K1 148.23(16) . . ?
C54 Sm1 K1 146.48(19) . . ?
O23 K1 O42 118.11(19) . . ?
O23 K1 O4 122.42(18) . . ?
O42 K1 O4 115.12(17) . . ?
O23 K1 O41 113.21(18) . . ?
O42 K1 O41 56.94(16) . . ?
O4 K1 O41 113.02(18) . . ?
O23 K1 O21 55.97(18) . . ?
O42 K1 O21 117.51(17) . . ?
O4 K1 O21 114.06(17) . . ?
O41 K1 O21 69.84(15) . . ?
O23 K1 O1 115.26(17) . . ?
O42 K1 O1 114.74(17) . . ?
O4 K1 O1 55.39(17) . . ?
O41 K1 O1 69.47(16) . . ?
O21 K1 O1 68.08(16) . . ?
O23 K1 Si3 118.19(14) . . ?
O42 K1 Si3 29.14(13) . . ?
O4 K1 Si3 118.85(13) . . ?
O41 K1 Si3 27.85(11) . . ?
O21 K1 Si3 92.61(12) . . ?
O1 K1 Si3 92.42(12) . . ?
O23 K1 Sm1 96.51(14) . . ?
O42 K1 Sm1 97.99(13) . . ?
O4 K1 Sm1 96.44(14) . . ?
O41 K1 Sm1 41.07(10) . . ?
O21 K1 Sm1 40.64(11) . . ?
O1 K1 Sm1 41.08(11) . . ?
Si3 K1 Sm1 68.91(5) . . ?
O23 K1 Si2 28.54(14) . . ?
O42 K1 Si2 122.65(13) . . ?
O4 K1 Si2 121.46(13) . . ?
O41 K1 Si2 91.64(12) . . ?
O21 K1 Si2 27.45(12) . . ?
O1 K1 Si2 90.86(12) . . ?
Si3 K1 Si2 107.47(6) . . ?
Sm1 K1 Si2 68.06(5) . . ?
O23 K1 Si1 122.80(14) . . ?
O42 K1 Si1 118.46(13) . . ?
O4 K1 Si1 28.39(14) . . ?
O41 K1 Si1 90.78(13) . . ?
O21 K1 Si1 90.51(12) . . ?
O1 K1 Si1 27.00(11) . . ?
Si3 K1 Si1 106.92(6) . . ?
Sm1 K1 Si1 68.07(5) . . ?
Si2 K1 Si1 107.22(6) . . ?
O1 Si1 O2 114.4(3) . . ?
O1 Si1 O3 116.0(3) . . ?
O2 Si1 O3 105.7(3) . . ?
O1 Si1 O4 104.9(3) . . ?
O2 Si1 O4 110.9(3) . . ?
O3 Si1 O4 104.6(3) . . ?
O1 Si1 K1 53.8(2) . . ?
O2 Si1 K1 129.2(2) . . ?
O3 Si1 K1 124.1(2) . . ?
O4 Si1 K1 51.1(2) . . ?
O21 Si2 O22 115.9(3) . . ?
O21 Si2 O24 114.9(3) . . ?
O22 Si2 O24 106.1(3) . . ?
O21 Si2 O23 104.2(3) . . ?
O22 Si2 O23 110.5(3) . . ?
O24 Si2 O23 104.7(4) . . ?
O21 Si2 K1 53.9(2) . . ?
O22 Si2 K1 127.8(2) . . ?
O24 Si2 K1 124.9(2) . . ?
O23 Si2 K1 50.3(2) . . ?
O41 Si3 O44 117.0(3) . . ?
O41 Si3 O43 114.1(3) . . ?
O44 Si3 O43 105.2(3) . . ?
O41 Si3 O42 104.9(3) . . ?
O44 Si3 O42 104.2(3) . . ?
O43 Si3 O42 111.1(3) . . ?
O41 Si3 K1 53.3(2) . . ?
O44 Si3 K1 127.8(2) . . ?
O43 Si3 K1 126.0(2) . . ?
O42 Si3 K1 51.72(17) . . ?
Si1 O1 Sm1 175.7(4) . . ?
Si1 O1 K1 99.2(3) . . ?
Sm1 O1 K1 84.17(17) . . ?
C1 O2 Si1 131.4(5) . . ?
C5 O3 Si1 132.4(7) . . ?
C9 O4 Si1 131.7(6) . . ?
C9 O4 K1 127.2(6) . . ?
Si1 O4 K1 100.5(3) . . ?
Si2 O21 Sm1 175.5(3) . . ?
Si2 O21 K1 98.6(3) . . ?
Sm1 O21 K1 84.71(16) . . ?
C21 O22 Si2 133.9(6) . . ?
C25 O23 Si2 131.4(6) . . ?
C25 O23 K1 127.4(5) . . ?
Si2 O23 K1 101.2(3) . . ?
C29 O24 Si2 131.9(6) . . ?
Si3 O41 Sm1 175.4(4) . . ?
Si3 O41 K1 98.9(3) . . ?
Sm1 O41 K1 85.67(16) . . ?
C41 O42 Si3 129.9(5) . . ?
C41 O42 K1 130.3(5) . . ?
Si3 O42 K1 99.1(2) . . ?
C45 O43 Si3 131.2(5) . . ?
C49 O44 Si3 131.7(6) . . ?
O2 C1 C2 112.0(8) . . ?
O2 C1 C4 105.3(7) . . ?
C2 C1 C4 110.0(8) . . ?
O2 C1 C3 107.4(7) . . ?
C2 C1 C3 112.3(9) . . ?
C4 C1 C3 109.6(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C7 111.3(10) . . ?
O3 C5 C6 108.6(10) . . ?
C7 C5 C6 110.1(14) . . ?
O3 C5 C8 105.9(10) . . ?
C7 C5 C8 110.2(10) . . ?
C6 C5 C8 110.6(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C11 107.5(8) . . ?
O4 C9 C10 110.7(9) . . ?
C11 C9 C10 112.8(10) . . ?
O4 C9 C12 106.6(8) . . ?
C11 C9 C12 110.4(11) . . ?
C10 C9 C12 108.6(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O22 C21 C24 106.4(9) . . ?
O22 C21 C22 109.7(9) . . ?
C24 C21 C22 110.8(10) . . ?
O22 C21 C23 108.5(8) . . ?
C24 C21 C23 111.4(10) . . ?
C22 C21 C23 110.0(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C28 114.6(11) . . ?
O23 C25 C26 107.0(10) . . ?
C28 C25 C26 111.3(12) . . ?
O23 C25 C27 106.2(8) . . ?
C28 C25 C27 109.1(12) . . ?
C26 C25 C27 108.3(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C31 105.6(8) . . ?
O24 C29 C32 110.1(8) . . ?
C31 C29 C32 113.1(11) . . ?
O24 C29 C30 108.6(9) . . ?
C31 C29 C30 108.2(9) . . ?
C32 C29 C30 111.0(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 105.8(7) . . ?
O42 C41 C44 110.5(8) . . ?
C42 C41 C44 111.3(9) . . ?
O42 C41 C43 107.6(7) . . ?
C42 C41 C43 111.5(9) . . ?
C44 C41 C43 109.9(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C48 109.0(8) . . ?
O43 C45 C47 103.5(7) . . ?
C48 C45 C47 110.8(9) . . ?
O43 C45 C46 111.1(7) . . ?
C48 C45 C46 111.0(8) . . ?
C47 C45 C46 111.2(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C51 106.1(9) . . ?
O44 C49 C52 110.8(8) . . ?
C51 C49 C52 111.5(10) . . ?
O44 C49 C50 108.8(9) . . ?
C51 C49 C50 108.0(9) . . ?
C52 C49 C50 111.4(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C55 119.8(7) . . ?
C54 C53 C56 122.3(14) . . ?
C55 C53 C56 116.6(14) . . ?
C54 C53 Sm1 73.8(5) . 2_665 ?
C55 C53 Sm1 74.7(4) . 2_665 ?
C56 C53 Sm1 111.4(11) . 2_665 ?
C54 C53 Sm1 76.0(5) . . ?
C55 C53 Sm1 74.2(5) . . ?
C56 C53 Sm1 132.1(11) . . ?
Sm1 C53 Sm1 116.4(3) 2_665 . ?
C53 C54 C55 119.3(8) . 2_665 ?
C53 C54 Sm1 75.8(5) . 2_665 ?
C55 C54 Sm1 75.4(5) 2_665 2_665 ?
C53 C54 Sm1 74.1(5) . . ?
C55 C54 Sm1 73.0(4) 2_665 . ?
Sm1 C54 Sm1 116.4(3) 2_665 . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 2_665 . ?
Sm1 C54 H54 119.5 2_665 . ?
Sm1 C54 H54 124.1 . . ?
C53 C55 C54 120.9(7) . 2_665 ?
C53 C55 Sm1 74.9(5) . 2_665 ?
C54 C55 Sm1 76.3(4) 2_665 2_665 ?
C53 C55 Sm1 75.6(5) . . ?
C54 C55 Sm1 73.5(5) 2_665 . ?
Sm1 C55 Sm1 117.1(3) 2_665 . ?
C53 C55 H55 119.6 . . ?
C54 C55 H55 119.6 2_665 . ?
Sm1 C55 H55 120.2 2_665 . ?
Sm1 C55 H55 122.7 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Si1 O1 K1 -121.8(3) . . . . ?
O3 Si1 O1 K1 114.6(3) . . . . ?
O4 Si1 O1 K1 -0.1(3) . . . . ?
O1 Si1 O2 C1 36.3(9) . . . . ?
O3 Si1 O2 C1 165.1(8) . . . . ?
O4 Si1 O2 C1 -82.1(8) . . . . ?
K1 Si1 O2 C1 -25.9(9) . . . . ?
O1 Si1 O3 C5 81.6(9) . . . . ?
O2 Si1 O3 C5 -46.4(10) . . . . ?
O4 Si1 O3 C5 -163.5(9) . . . . ?
K1 Si1 O3 C5 143.9(8) . . . . ?
O1 Si1 O4 C9 171.4(7) . . . . ?
O2 Si1 O4 C9 -64.6(8) . . . . ?
O3 Si1 O4 C9 48.9(8) . . . . ?
K1 Si1 O4 C9 171.2(9) . . . . ?
O1 Si1 O4 K1 0.1(3) . . . . ?
O2 Si1 O4 K1 124.2(3) . . . . ?
O3 Si1 O4 K1 -122.4(3) . . . . ?
O22 Si2 O21 K1 -119.3(3) . . . . ?
O24 Si2 O21 K1 116.2(3) . . . . ?
O23 Si2 O21 K1 2.3(3) . . . . ?
O21 Si2 O22 C21 26.3(11) . . . . ?
O24 Si2 O22 C21 155.2(10) . . . . ?
O23 Si2 O22 C21 -91.8(10) . . . . ?
K1 Si2 O22 C21 -36.8(11) . . . . ?
O21 Si2 O23 C25 177.2(8) . . . . ?
O22 Si2 O23 C25 -57.8(9) . . . . ?
O24 Si2 O23 C25 56.1(9) . . . . ?
K1 Si2 O23 C25 179.6(10) . . . . ?
O21 Si2 O23 K1 -2.4(3) . . . . ?
O22 Si2 O23 K1 122.7(3) . . . . ?
O24 Si2 O23 K1 -123.4(3) . . . . ?
O21 Si2 O24 C29 82.4(8) . . . . ?
O22 Si2 O24 C29 -47.0(9) . . . . ?
O23 Si2 O24 C29 -164.0(8) . . . . ?
K1 Si2 O24 C29 144.5(7) . . . . ?
O44 Si3 O41 K1 118.6(3) . . . . ?
O43 Si3 O41 K1 -118.1(3) . . . . ?
O42 Si3 O41 K1 3.7(3) . . . . ?
O41 Si3 O42 C41 167.3(7) . . . . ?
O44 Si3 O42 C41 43.8(8) . . . . ?
O43 Si3 O42 C41 -68.9(8) . . . . ?
K1 Si3 O42 C41 171.1(8) . . . . ?
O41 Si3 O42 K1 -3.8(3) . . . . ?
O44 Si3 O42 K1 -127.3(3) . . . . ?
O43 Si3 O42 K1 119.9(2) . . . . ?
O41 Si3 O43 C45 39.9(9) . . . . ?
O44 Si3 O43 C45 169.5(8) . . . . ?
O42 Si3 O43 C45 -78.4(8) . . . . ?
K1 Si3 O43 C45 -21.1(9) . . . . ?
O41 Si3 O44 C49 78.1(8) . . . . ?
O43 Si3 O44 C49 -49.7(9) . . . . ?
O42 Si3 O44 C49 -166.6(8) . . . . ?
K1 Si3 O44 C49 141.1(7) . . . . ?
Si1 O2 C1 C2 35.1(12) . . . . ?
Si1 O2 C1 C4 154.6(7) . . . . ?
Si1 O2 C1 C3 -88.7(10) . . . . ?
Si1 O3 C5 C7 80.5(14) . . . . ?
Si1 O3 C5 C6 -40.8(14) . . . . ?
Si1 O3 C5 C8 -159.7(8) . . . . ?
Si1 O4 C9 C11 -82.5(11) . . . . ?
K1 O4 C9 C11 86.7(10) . . . . ?
Si1 O4 C9 C10 41.2(12) . . . . ?
K1 O4 C9 C10 -149.7(7) . . . . ?
Si1 O4 C9 C12 159.1(8) . . . . ?
K1 O4 C9 C12 -31.7(11) . . . . ?
Si2 O22 C21 C24 160.4(9) . . . . ?
Si2 O22 C21 C22 -79.7(13) . . . . ?
Si2 O22 C21 C23 40.5(14) . . . . ?
Si2 O23 C25 C28 -29.0(15) . . . . ?
K1 O23 C25 C28 150.4(10) . . . . ?
Si2 O23 C25 C26 94.8(12) . . . . ?
K1 O23 C25 C26 -85.7(10) . . . . ?
Si2 O23 C25 C27 -149.6(8) . . . . ?
K1 O23 C25 C27 29.9(13) . . . . ?
Si2 O24 C29 C31 -162.9(8) . . . . ?
Si2 O24 C29 C32 -40.4(12) . . . . ?
Si2 O24 C29 C30 81.3(11) . . . . ?
Si3 O42 C41 C42 160.2(6) . . . . ?
K1 O42 C41 C42 -31.3(10) . . . . ?
Si3 O42 C41 C44 39.6(11) . . . . ?
K1 O42 C41 C44 -151.9(6) . . . . ?
Si3 O42 C41 C43 -80.4(9) . . . . ?
K1 O42 C41 C43 88.1(9) . . . . ?
Si3 O43 C45 C48 -83.9(10) . . . . ?
Si3 O43 C45 C47 158.1(8) . . . . ?
Si3 O43 C45 C46 38.7(12) . . . . ?
Si3 O44 C49 C51 -165.1(7) . . . . ?
Si3 O44 C49 C52 -43.9(12) . . . . ?
Si3 O44 C49 C50 78.9(11) . . . . ?
C55 C53 C54 C55 2.8(13) . . . 2_665 ?
C56 C53 C54 C55 169.4(14) . . . 2_665 ?
Sm1 C53 C54 C55 63.9(7) 2_665 . . 2_665 ?
Sm1 C53 C54 C55 -59.4(7) . . . 2_665 ?
C55 C53 C54 Sm1 -61.1(7) . . . 2_665 ?
C56 C53 C54 Sm1 105.5(14) . . . 2_665 ?
Sm1 C53 C54 Sm1 -123.3(2) . . . 2_665 ?
C55 C53 C54 Sm1 62.2(7) . . . . ?
C56 C53 C54 Sm1 -131.2(14) . . . . ?
Sm1 C53 C54 Sm1 123.3(2) 2_665 . . . ?
C54 C53 C55 C54 -2.8(13) . . . 2_665 ?
C56 C53 C55 C54 -170.1(13) . . . 2_665 ?
Sm1 C53 C55 C54 -63.5(7) 2_665 . . 2_665 ?
Sm1 C53 C55 C54 60.3(7) . . . 2_665 ?
C54 C53 C55 Sm1 60.7(7) . . . 2_665 ?
C56 C53 C55 Sm1 -106.7(13) . . . 2_665 ?
Sm1 C53 C55 Sm1 123.8(2) . . . 2_665 ?
C54 C53 C55 Sm1 -63.1(7) . . . . ?
C56 C53 C55 Sm1 129.6(13) . . . . ?
Sm1 C53 C55 Sm1 -123.8(2) 2_665 . . . ?

_refine_diff_density_max         2.761
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.134



