data_rk-1-02092017_4_comp_twin
_audit_creation_date              2017-02-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number      '2014/7'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C36 H84 Si8 Sn'
_chemical_formula_sum             'C36 H84 Si8 Sn'
_chemical_formula_weight          860.44
_chemical_absolute_configuration  .
_chemical_melting_point           ?
_chemical_oxdiff_formula          C36H84Si8Sn
_chemical_oxdiff_usercomment      Crop_1
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'
 'Si' 'Si' 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn' 'Sn' 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            4
_space_group_name_H-M_alt         'P 1 21 1'
_space_group_name_Hall            'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                    11.3719(2)
_cell_length_b                    19.8321(4)
_cell_length_c                    12.1517(2)
_cell_angle_alpha                 90
_cell_angle_beta                  107.788(2)
_cell_angle_gamma                 90
_cell_volume                      2609.54(9)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     17955
_cell_measurement_temperature     100
_cell_measurement_theta_max       71.9800
_cell_measurement_theta_min       4.0720
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     5.798
_exptl_absorpt_correction_T_max   0.969
_exptl_absorpt_correction_T_min   0.637
_exptl_absorpt_correction_type    gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43g (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.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             colourless
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     1.095
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        plate
_exptl_crystal_F_000              924
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 4 11 -1 0.0244
 -4 -11 1 0.0244
 6 -8 0 0.0204
 -6 8 0 0.0010
 0 -4 7 0.0507
 0 4 -7 0.0397

_exptl_crystal_size_max           0.123
_exptl_crystal_size_mid           0.049
_exptl_crystal_size_min           0.021
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 3.9960 11.0008 -1.0009 0.0758 -0.9873 -0.2137
 -3.9960 -11.0008 1.0009 -0.0758 0.9873 0.2137
 6.0027 -7.9956 0.0034 0.9159 0.2511 -0.4625
 -6.0027 7.9956 -0.0034 -0.9159 -0.2511 0.4625
 0.0019 -3.9947 7.0005 -0.0845 0.4151 -0.8864
 -0.0019 3.9947 -7.0005 0.0845 -0.4151 0.8864

_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   ?
_diffrn_reflns_av_unetI/netI      0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_k_min        -24
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_number             11540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full         67.684
_diffrn_reflns_theta_max          72.832
_diffrn_reflns_theta_min          3.820
_diffrn_ambient_environment       air
_diffrn_ambient_temperature       100
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  8.1506
_diffrn_detector_type             EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -55.00  33.00   1.00    2.50    --  -36.45  38.00-120.00   88
  2  ω   -104.00 -10.00   1.00    2.50    --  -36.45 -77.00-180.00   94
  3  ω   -104.00 -20.00   1.00    2.50    --  -36.45 -57.00 -90.00   84
  4  ω   -104.00 -10.00   1.00    2.50    --  -36.45 -77.00-120.00   94
  5  ω    -63.00  31.00   1.00    2.50    --  -36.45  77.00 -60.00   94
  6  ω      8.00  46.00   1.00    2.50    --   36.45  80.00-149.86   38
  7  ω     10.00 104.00   1.00    2.50    --   36.45  77.00 -30.00   94
  8  ω     87.00 178.00   1.00   25.00    --  108.65  30.00  90.00   91
  9  ω     41.00 136.00   1.00   25.00    --  108.65 -79.00-159.97   95
 10  ω     41.00 137.00   1.00   25.00    --  108.65 -80.00 158.23   96
 11  ω     40.00 126.00   1.00   25.00    --  108.65 -45.00  30.00   86
 12  ω     41.00 137.00   1.00   25.00    --  108.65 -80.00-105.77   96
 13  ω     91.00 177.00   1.00   25.00    --  108.65  45.00 -30.00   86
 14  ω     40.00 126.00   1.00   25.00    --  108.65 -45.00 -60.00   86
 15  ω     41.00 137.00   1.00   25.00    --  108.65 -80.00  83.98   96
 16  ω     41.00 137.00   1.00   25.00    --  108.65 -80.00-132.39   96
 17  ω    -63.00  31.00   1.00    2.50    --  -36.45  77.00  90.00   94
 18  ω    -53.00  31.00   1.00    2.50    --  -36.45  57.00  30.00   84
 19  ω     20.00 104.00   1.00    2.50    --   36.45  57.00  90.00   84
 20  ω     91.00 116.00   1.00   25.00    --  108.03-111.00-180.00   25
 21  ω    124.00 150.00   1.00   25.00    --  108.03 178.00  30.00   26
 22  ω     60.00  96.00   1.00    2.50    --   36.70  57.00  60.00   36
 23  ω     59.00  89.00   1.00    2.50    --   36.70-131.00-151.00   30
 24  ω     75.00 101.00   1.00   25.00    --  108.03-111.00   0.00   26
 25  ω     66.00 117.00   1.00   25.00    --  108.03 -45.00-150.00   51
 26  ω     69.00  95.00   1.00   25.00    --  108.03 178.00-120.00   26
 27  ω     55.00 109.00   1.00   25.00    --  108.03 -94.00  30.00   54
 28  ω     41.00 113.00   1.00   25.00    --  108.03 -30.00 150.00   72
 29  ω     93.00 177.00   1.00   25.00    --  108.03  30.00 -90.00   84
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.1064285000
_diffrn_orient_matrix_UB_12       -0.0346684000
_diffrn_orient_matrix_UB_13       -0.0318809000
_diffrn_orient_matrix_UB_21       -0.0507725000
_diffrn_orient_matrix_UB_22       -0.0695171000
_diffrn_orient_matrix_UB_23       0.0196393000
_diffrn_orient_matrix_UB_31       -0.0797541000
_diffrn_orient_matrix_UB_32       -0.0020806000
_diffrn_orient_matrix_UB_33       -0.1277844000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54184
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_source_type               'SuperNova (Cu) X-ray Source'
_diffrn_special_details           ?
_reflns_Friedel_coverage          0.941
_reflns_Friedel_fraction_full     1.000
_reflns_Friedel_fraction_max      0.982
_reflns_number_gt                 11040
_reflns_number_total              11540
_reflns_special_details
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'CrysAlisPro 1.171.38.43g (Rigaku OD, 2015)'
_computing_data_collection        'CrysAlisPro 1.171.38.43g (Rigaku OD, 2015)'
_computing_data_reduction         'CrysAlisPro 1.171.38.43g (Rigaku OD, 2015)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          0.760
_refine_diff_density_min          -0.732
_refine_diff_density_rms          0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 4407 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.008(4)
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.036
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      433
_refine_ls_number_reflns          11540
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0359
_refine_ls_R_factor_gt            0.0342
_refine_ls_restrained_S_all       1.036
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0659P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0871
_refine_ls_wR_factor_ref          0.0879
_refine_special_details
'The crystal is a non-merohedral twin which crystallizes in P21 as a racemic twin. The two non-merohedral twin components were inverted and the crystal refined as a four component twin.'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.408(11) 0.098(7) 0.428(5) 0.066(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C1(H1), C10(H10), C19(H19), C28(H28)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C11(H11), C12(H12), C20(H20), C21(H21), C29(H29), C30(H30)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Sn1 Sn 0.64573(3) 0.49782(2) 0.17019(2) 0.01883(8) Uani 1 1 d . . . . .
 Si1 Si 0.43165(14) 0.37247(8) 0.02953(12) 0.0222(3) Uani 1 1 d . . . . .
 Si2 Si 0.44128(16) 0.37240(10) 0.47504(13) 0.0319(4) Uani 1 1 d . . . . .
 Si3 Si 0.87036(16) 0.58450(9) 0.39190(13) 0.0282(3) Uani 1 1 d . . . . .
 Si4 Si 0.94388(15) 0.33801(8) 0.54543(14) 0.0284(3) Uani 1 1 d . . . . .
 Si5 Si 0.85242(16) 0.41951(9) 0.04431(15) 0.0270(3) Uani 1 1 d . . . . .
 Si6 Si 0.90732(19) 0.66421(10) -0.06803(16) 0.0381(4) Uani 1 1 d . . . . .
 Si7 Si 0.43024(15) 0.61695(8) 0.21296(13) 0.0252(3) Uani 1 1 d . . . . .
 Si8 Si 0.36302(19) 0.60428(9) -0.24593(13) 0.0361(4) Uani 1 1 d . . . . .
 C1 C 0.5436(5) 0.4037(3) 0.1687(5) 0.0233(11) Uani 1 1 d . . . . .
 H1 H 0.6071 0.3687 0.1917 0.028 Uiso 1 1 calc R . . . .
 C2 C 0.4858(5) 0.4059(3) 0.2637(5) 0.0240(11) Uani 1 1 d . . . . .
 H2 H 0.4219 0.4368 0.2549 0.029 Uiso 1 1 calc R . . . .
 C3 C 0.5153(6) 0.3686(4) 0.3599(5) 0.0289(13) Uani 1 1 d . . . . .
 H3 H 0.5794 0.3378 0.3696 0.035 Uiso 1 1 calc R . . . .
 C4 C 0.4326(7) 0.2783(3) 0.0403(6) 0.0363(14) Uani 1 1 d . . . . .
 H4A H 0.3705 0.2600 -0.0252 0.054 Uiso 1 1 calc GR . . . .
 H4B H 0.4157 0.2652 0.1100 0.054 Uiso 1 1 calc GR . . . .
 H4C H 0.5122 0.2615 0.0415 0.054 Uiso 1 1 calc GR . . . .
 C5 C 0.2706(6) 0.4032(4) 0.0119(5) 0.0334(13) Uani 1 1 d . . . . .
 H5A H 0.2678 0.4513 0.0032 0.050 Uiso 1 1 calc GR . . . .
 H5B H 0.2474 0.3911 0.0789 0.050 Uiso 1 1 calc GR . . . .
 H5C H 0.2144 0.3828 -0.0555 0.050 Uiso 1 1 calc GR . . . .
 C6 C 0.4718(6) 0.3956(4) -0.1037(5) 0.0279(14) Uani 1 1 d . . . . .
 H6A H 0.4785 0.4438 -0.1078 0.042 Uiso 1 1 calc GR . . . .
 H6B H 0.4083 0.3798 -0.1706 0.042 Uiso 1 1 calc GR . . . .
 H6C H 0.5491 0.3753 -0.1013 0.042 Uiso 1 1 calc GR . . . .
 C7 C 0.3863(10) 0.2871(5) 0.5022(8) 0.060(2) Uani 1 1 d . . . . .
 H7A H 0.3205 0.2730 0.4358 0.090 Uiso 1 1 calc GR . . . .
 H7B H 0.3570 0.2890 0.5683 0.090 Uiso 1 1 calc GR . . . .
 H7C H 0.4533 0.2555 0.5165 0.090 Uiso 1 1 calc GR . . . .
 C8 C 0.3074(6) 0.4318(4) 0.4344(6) 0.0418(16) Uani 1 1 d . . . . .
 H8A H 0.3351 0.4756 0.4199 0.063 Uiso 1 1 calc GR . . . .
 H8B H 0.2718 0.4345 0.4964 0.063 Uiso 1 1 calc GR . . . .
 H8C H 0.2465 0.4156 0.3659 0.063 Uiso 1 1 calc GR . . . .
 C9 C 0.5583(7) 0.4017(6) 0.6109(6) 0.055(2) Uani 1 1 d . . . . .
 H9A H 0.6198 0.3674 0.6384 0.083 Uiso 1 1 calc GR . . . .
 H9B H 0.5184 0.4105 0.6685 0.083 Uiso 1 1 calc GR . . . .
 H9C H 0.5968 0.4422 0.5956 0.083 Uiso 1 1 calc GR . . . .
 C10 C 0.7669(5) 0.5088(3) 0.3493(4) 0.0274(13) Uani 1 1 d . . . . .
 H10 H 0.7102 0.5123 0.3958 0.033 Uiso 1 1 calc R . . . .
 C11 C 0.8386(5) 0.4460(3) 0.3905(5) 0.0234(11) Uani 1 1 d . . . . .
 H11 H 0.8841 0.4289 0.3449 0.028 Uiso 1 1 calc R . . . .
 C12 C 0.8437(6) 0.4120(3) 0.4861(5) 0.0285(12) Uani 1 1 d . . . . .
 H12 H 0.7920 0.4267 0.5276 0.034 Uiso 1 1 calc R . . . .
 C13 C 0.8886(8) 0.6001(4) 0.5469(6) 0.0426(17) Uani 1 1 d . . . . .
 H13A H 0.8103 0.6127 0.5554 0.064 Uiso 1 1 calc GR . . . .
 H13B H 0.9470 0.6358 0.5749 0.064 Uiso 1 1 calc GR . . . .
 H13C H 0.9177 0.5598 0.5904 0.064 Uiso 1 1 calc GR . . . .
 C14 C 0.8082(6) 0.6627(3) 0.3070(5) 0.0329(13) Uani 1 1 d . . . . .
 H14A H 0.8015 0.6556 0.2272 0.049 Uiso 1 1 calc GR . . . .
 H14B H 0.8631 0.6998 0.3366 0.049 Uiso 1 1 calc GR . . . .
 H14C H 0.7282 0.6729 0.3137 0.049 Uiso 1 1 calc GR . . . .
 C15 C 1.0279(6) 0.5684(4) 0.3780(7) 0.0404(15) Uani 1 1 d . . . . .
 H15A H 1.0628 0.5290 0.4219 0.061 Uiso 1 1 calc GR . . . .
 H15B H 1.0801 0.6066 0.4070 0.061 Uiso 1 1 calc GR . . . .
 H15C H 1.0213 0.5613 0.2982 0.061 Uiso 1 1 calc GR . . . .
 C16 C 0.8503(7) 0.2742(4) 0.5965(6) 0.0417(16) Uani 1 1 d . . . . .
 H16A H 0.8249 0.2931 0.6584 0.063 Uiso 1 1 calc GR . . . .
 H16B H 0.8995 0.2347 0.6236 0.063 Uiso 1 1 calc GR . . . .
 H16C H 0.7788 0.2622 0.5338 0.063 Uiso 1 1 calc GR . . . .
 C17 C 1.0756(7) 0.3646(4) 0.6727(6) 0.0455(17) Uani 1 1 d . . . . .
 H17A H 1.1291 0.3941 0.6474 0.068 Uiso 1 1 calc GR . . . .
 H17B H 1.1210 0.3255 0.7088 0.068 Uiso 1 1 calc GR . . . .
 H17C H 1.0443 0.3878 0.7272 0.068 Uiso 1 1 calc GR . . . .
 C18 C 1.0057(7) 0.3023(4) 0.4327(6) 0.0386(14) Uani 1 1 d . . . . .
 H18A H 0.9384 0.2889 0.3670 0.058 Uiso 1 1 calc GR . . . .
 H18B H 1.0563 0.2638 0.4634 0.058 Uiso 1 1 calc GR . . . .
 H18C H 1.0544 0.3358 0.4096 0.058 Uiso 1 1 calc GR . . . .
 C19 C 0.7460(5) 0.4926(4) 0.0410(4) 0.0272(11) Uani 1 1 d . . . . .
 H19 H 0.6815 0.4892 -0.0338 0.033 Uiso 1 1 calc R . . . .
 C20 C 0.8122(6) 0.5570(3) 0.0352(5) 0.0277(13) Uani 1 1 d . . . . .
 H20 H 0.8679 0.5719 0.1040 0.033 Uiso 1 1 calc R . . . .
 C21 C 0.8002(7) 0.5954(4) -0.0577(6) 0.0367(14) Uani 1 1 d . . . . .
 H21 H 0.7329 0.5871 -0.1225 0.044 Uiso 1 1 calc R . . . .
 C22 C 0.8021(6) 0.3371(3) 0.0904(6) 0.0334(13) Uani 1 1 d . . . . .
 H22A H 0.8111 0.3386 0.1715 0.050 Uiso 1 1 calc GR . . . .
 H22B H 0.8523 0.3014 0.0755 0.050 Uiso 1 1 calc GR . . . .
 H22C H 0.7172 0.3290 0.0477 0.050 Uiso 1 1 calc GR . . . .
 C23 C 1.0115(6) 0.4368(4) 0.1434(6) 0.0395(15) Uani 1 1 d . . . . .
 H23A H 1.0472 0.4737 0.1135 0.059 Uiso 1 1 calc GR . . . .
 H23B H 1.0619 0.3974 0.1487 0.059 Uiso 1 1 calc GR . . . .
 H23C H 1.0069 0.4483 0.2188 0.059 Uiso 1 1 calc GR . . . .
 C24 C 0.8604(8) 0.4101(4) -0.1059(6) 0.0465(17) Uani 1 1 d . . . . .
 H24A H 0.7806 0.3978 -0.1565 0.070 Uiso 1 1 calc GR . . . .
 H24B H 0.9191 0.3756 -0.1075 0.070 Uiso 1 1 calc GR . . . .
 H24C H 0.8858 0.4520 -0.1310 0.070 Uiso 1 1 calc GR . . . .
 C25 C 0.8284(10) 0.7267(5) -0.1793(9) 0.064(3) Uani 1 1 d . . . . .
 H25A H 0.7779 0.7036 -0.2466 0.096 Uiso 1 1 calc GR . . . .
 H25B H 0.8889 0.7534 -0.1997 0.096 Uiso 1 1 calc GR . . . .
 H25C H 0.7775 0.7554 -0.1493 0.096 Uiso 1 1 calc GR . . . .
 C26 C 0.9760(11) 0.7060(5) 0.0747(9) 0.067(3) Uani 1 1 d . . . . .
 H26A H 0.9126 0.7297 0.0961 0.101 Uiso 1 1 calc GR . . . .
 H26B H 1.0383 0.7374 0.0694 0.101 Uiso 1 1 calc GR . . . .
 H26C H 1.0124 0.6726 0.1321 0.101 Uiso 1 1 calc GR . . . .
 C27 C 1.0330(7) 0.6271(5) -0.1169(7) 0.0508(19) Uani 1 1 d . . . . .
 H27A H 1.0773 0.5944 -0.0615 0.076 Uiso 1 1 calc GR . . . .
 H27B H 1.0885 0.6621 -0.1241 0.076 Uiso 1 1 calc GR . . . .
 H27C H 0.9980 0.6056 -0.1905 0.076 Uiso 1 1 calc GR . . . .
 C28 C 0.5240(5) 0.5858(3) 0.1193(5) 0.0233(11) Uani 1 1 d . . . . .
 H28 H 0.5798 0.6232 0.1181 0.028 Uiso 1 1 calc R . . . .
 C29 C 0.4471(6) 0.5779(3) -0.0030(5) 0.0255(11) Uani 1 1 d . . . . .
 H29 H 0.3797 0.5490 -0.0170 0.031 Uiso 1 1 calc R . . . .
 C30 C 0.4646(7) 0.6080(3) -0.0949(5) 0.0258(13) Uani 1 1 d . . . . .
 H30 H 0.5360 0.6337 -0.0814 0.031 Uiso 1 1 calc R . . . .
 C31 C 0.5058(7) 0.6048(4) 0.3709(6) 0.0339(15) Uani 1 1 d . . . . .
 H31A H 0.5141 0.5574 0.3880 0.051 Uiso 1 1 calc GR . . . .
 H31B H 0.4562 0.6252 0.4130 0.051 Uiso 1 1 calc GR . . . .
 H31C H 0.5860 0.6253 0.3930 0.051 Uiso 1 1 calc GR . . . .
 C32 C 0.4019(8) 0.7089(4) 0.1829(6) 0.0441(17) Uani 1 1 d . . . . .
 H32A H 0.4793 0.7325 0.2042 0.066 Uiso 1 1 calc GR . . . .
 H32B H 0.3514 0.7260 0.2270 0.066 Uiso 1 1 calc GR . . . .
 H32C H 0.3604 0.7154 0.1020 0.066 Uiso 1 1 calc GR . . . .
 C33 C 0.2763(6) 0.5738(4) 0.1775(6) 0.0383(15) Uani 1 1 d . . . . .
 H33A H 0.2286 0.5843 0.0995 0.058 Uiso 1 1 calc GR . . . .
 H33B H 0.2331 0.5892 0.2295 0.058 Uiso 1 1 calc GR . . . .
 H33C H 0.2883 0.5260 0.1854 0.058 Uiso 1 1 calc GR . . . .
 C34 C 0.2455(8) 0.5365(4) -0.2670(7) 0.0494(19) Uani 1 1 d . . . . .
 H34A H 0.2857 0.4933 -0.2572 0.074 Uiso 1 1 calc GR . . . .
 H34B H 0.1883 0.5396 -0.3435 0.074 Uiso 1 1 calc GR . . . .
 H34C H 0.2019 0.5415 -0.2112 0.074 Uiso 1 1 calc GR . . . .
 C35 C 0.2810(10) 0.6863(4) -0.2856(8) 0.064(3) Uani 1 1 d . . . . .
 H35A H 0.2399 0.6975 -0.2297 0.097 Uiso 1 1 calc GR . . . .
 H35B H 0.2212 0.6826 -0.3607 0.097 Uiso 1 1 calc GR . . . .
 H35C H 0.3396 0.7209 -0.2867 0.097 Uiso 1 1 calc GR . . . .
 C36 C 0.4604(13) 0.5879(8) -0.3407(9) 0.094(5) Uani 1 1 d . . . . .
 H36A H 0.5095 0.6270 -0.3424 0.141 Uiso 1 1 calc GR . . . .
 H36B H 0.4085 0.5780 -0.4175 0.141 Uiso 1 1 calc GR . . . .
 H36C H 0.5136 0.5501 -0.3112 0.141 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Sn1 C1 2.195(6) . ?
 Sn1 C10 2.203(5) . ?
 Sn1 C19 2.206(5) . ?
 Sn1 C28 2.195(6) . ?
 Si1 C1 1.884(6) . ?
 Si1 C4 1.872(7) . ?
 Si1 C5 1.879(7) . ?
 Si1 C6 1.869(7) . ?
 Si2 C3 1.842(7) . ?
 Si2 C7 1.868(9) . ?
 Si2 C8 1.868(8) . ?
 Si2 C9 1.869(8) . ?
 Si3 C10 1.879(6) . ?
 Si3 C13 1.857(7) . ?
 Si3 C14 1.878(7) . ?
 Si3 C15 1.877(8) . ?
 Si4 C12 1.863(7) . ?
 Si4 C16 1.877(7) . ?
 Si4 C17 1.870(7) . ?
 Si4 C18 1.860(7) . ?
 Si5 C19 1.881(7) . ?
 Si5 C22 1.873(7) . ?
 Si5 C23 1.873(7) . ?
 Si5 C24 1.864(7) . ?
 Si6 C21 1.858(7) . ?
 Si6 C25 1.851(10) . ?
 Si6 C26 1.866(9) . ?
 Si6 C27 1.859(8) . ?
 Si7 C28 1.885(6) . ?
 Si7 C31 1.864(7) . ?
 Si7 C32 1.868(7) . ?
 Si7 C33 1.876(7) . ?
 Si8 C30 1.847(7) . ?
 Si8 C34 1.858(9) . ?
 Si8 C35 1.864(9) . ?
 Si8 C36 1.854(11) . ?
 C1 H1 0.9800 . ?
 C1 C2 1.493(8) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.337(8) . ?
 C3 H3 0.9300 . ?
 C4 H4A 0.9600 . ?
 C4 H4B 0.9600 . ?
 C4 H4C 0.9600 . ?
 C5 H5A 0.9600 . ?
 C5 H5B 0.9600 . ?
 C5 H5C 0.9600 . ?
 C6 H6A 0.9600 . ?
 C6 H6B 0.9600 . ?
 C6 H6C 0.9600 . ?
 C7 H7A 0.9600 . ?
 C7 H7B 0.9600 . ?
 C7 H7C 0.9600 . ?
 C8 H8A 0.9600 . ?
 C8 H8B 0.9600 . ?
 C8 H8C 0.9600 . ?
 C9 H9A 0.9600 . ?
 C9 H9B 0.9600 . ?
 C9 H9C 0.9600 . ?
 C10 H10 0.9800 . ?
 C10 C11 1.490(8) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.329(9) . ?
 C12 H12 0.9300 . ?
 C13 H13A 0.9600 . ?
 C13 H13B 0.9600 . ?
 C13 H13C 0.9600 . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?
 C17 H17A 0.9600 . ?
 C17 H17B 0.9600 . ?
 C17 H17C 0.9600 . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C19 H19 0.9800 . ?
 C19 C20 1.495(10) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.334(9) . ?
 C21 H21 0.9300 . ?
 C22 H22A 0.9600 . ?
 C22 H22B 0.9600 . ?
 C22 H22C 0.9600 . ?
 C23 H23A 0.9600 . ?
 C23 H23B 0.9600 . ?
 C23 H23C 0.9600 . ?
 C24 H24A 0.9600 . ?
 C24 H24B 0.9600 . ?
 C24 H24C 0.9600 . ?
 C25 H25A 0.9600 . ?
 C25 H25B 0.9600 . ?
 C25 H25C 0.9600 . ?
 C26 H26A 0.9600 . ?
 C26 H26B 0.9600 . ?
 C26 H26C 0.9600 . ?
 C27 H27A 0.9600 . ?
 C27 H27B 0.9600 . ?
 C27 H27C 0.9600 . ?
 C28 H28 0.9800 . ?
 C28 C29 1.484(8) . ?
 C29 H29 0.9300 . ?
 C29 C30 1.333(9) . ?
 C30 H30 0.9300 . ?
 C31 H31A 0.9600 . ?
 C31 H31B 0.9600 . ?
 C31 H31C 0.9600 . ?
 C32 H32A 0.9600 . ?
 C32 H32B 0.9600 . ?
 C32 H32C 0.9600 . ?
 C33 H33A 0.9600 . ?
 C33 H33B 0.9600 . ?
 C33 H33C 0.9600 . ?
 C34 H34A 0.9600 . ?
 C34 H34B 0.9600 . ?
 C34 H34C 0.9600 . ?
 C35 H35A 0.9600 . ?
 C35 H35B 0.9600 . ?
 C35 H35C 0.9600 . ?
 C36 H36A 0.9600 . ?
 C36 H36B 0.9600 . ?
 C36 H36C 0.9600 . ?

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
 C1 Sn1 C10 105.2(2) . . ?
 C1 Sn1 C19 110.0(3) . . ?
 C1 Sn1 C28 112.7(2) . . ?
 C10 Sn1 C19 113.9(2) . . ?
 C28 Sn1 C10 110.5(2) . . ?
 C28 Sn1 C19 104.8(2) . . ?
 C4 Si1 C1 106.1(3) . . ?
 C4 Si1 C5 108.4(3) . . ?
 C5 Si1 C1 111.3(3) . . ?
 C6 Si1 C1 114.8(3) . . ?
 C6 Si1 C4 107.9(3) . . ?
 C6 Si1 C5 108.0(3) . . ?
 C3 Si2 C7 110.7(4) . . ?
 C3 Si2 C8 110.5(3) . . ?
 C3 Si2 C9 108.4(3) . . ?
 C7 Si2 C8 109.1(4) . . ?
 C7 Si2 C9 108.2(5) . . ?
 C8 Si2 C9 109.9(4) . . ?
 C13 Si3 C10 106.2(3) . . ?
 C13 Si3 C14 109.1(3) . . ?
 C13 Si3 C15 107.8(4) . . ?
 C14 Si3 C10 114.2(3) . . ?
 C15 Si3 C10 112.0(3) . . ?
 C15 Si3 C14 107.5(3) . . ?
 C12 Si4 C16 108.5(3) . . ?
 C12 Si4 C17 109.8(3) . . ?
 C17 Si4 C16 108.0(4) . . ?
 C18 Si4 C12 109.8(3) . . ?
 C18 Si4 C16 111.5(3) . . ?
 C18 Si4 C17 109.2(4) . . ?
 C22 Si5 C19 115.2(3) . . ?
 C22 Si5 C23 106.9(3) . . ?
 C23 Si5 C19 111.2(3) . . ?
 C24 Si5 C19 106.3(3) . . ?
 C24 Si5 C22 108.4(4) . . ?
 C24 Si5 C23 108.7(4) . . ?
 C21 Si6 C26 111.1(4) . . ?
 C21 Si6 C27 108.3(4) . . ?
 C25 Si6 C21 111.0(4) . . ?
 C25 Si6 C26 110.7(5) . . ?
 C25 Si6 C27 106.3(4) . . ?
 C27 Si6 C26 109.2(5) . . ?
 C31 Si7 C28 114.3(3) . . ?
 C31 Si7 C32 109.0(3) . . ?
 C31 Si7 C33 106.4(3) . . ?
 C32 Si7 C28 107.3(3) . . ?
 C32 Si7 C33 107.9(4) . . ?
 C33 Si7 C28 111.8(3) . . ?
 C30 Si8 C34 111.8(3) . . ?
 C30 Si8 C35 109.5(4) . . ?
 C30 Si8 C36 108.3(5) . . ?
 C34 Si8 C35 108.3(4) . . ?
 C36 Si8 C34 109.2(5) . . ?
 C36 Si8 C35 109.8(6) . . ?
 Sn1 C1 H1 105.0 . . ?
 Si1 C1 Sn1 119.9(3) . . ?
 Si1 C1 H1 105.0 . . ?
 C2 C1 Sn1 109.0(4) . . ?
 C2 C1 Si1 111.5(4) . . ?
 C2 C1 H1 105.0 . . ?
 C1 C2 H2 116.3 . . ?
 C3 C2 C1 127.4(6) . . ?
 C3 C2 H2 116.3 . . ?
 Si2 C3 H3 116.9 . . ?
 C2 C3 Si2 126.2(5) . . ?
 C2 C3 H3 116.9 . . ?
 Si1 C4 H4A 109.5 . . ?
 Si1 C4 H4B 109.5 . . ?
 Si1 C4 H4C 109.5 . . ?
 H4A C4 H4B 109.5 . . ?
 H4A C4 H4C 109.5 . . ?
 H4B C4 H4C 109.5 . . ?
 Si1 C5 H5A 109.5 . . ?
 Si1 C5 H5B 109.5 . . ?
 Si1 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 Si1 C6 H6A 109.5 . . ?
 Si1 C6 H6B 109.5 . . ?
 Si1 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 Si2 C7 H7A 109.5 . . ?
 Si2 C7 H7B 109.5 . . ?
 Si2 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 Si2 C8 H8A 109.5 . . ?
 Si2 C8 H8B 109.5 . . ?
 Si2 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 Si2 C9 H9A 109.5 . . ?
 Si2 C9 H9B 109.5 . . ?
 Si2 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 Sn1 C10 H10 104.7 . . ?
 Si3 C10 Sn1 120.1(3) . . ?
 Si3 C10 H10 104.7 . . ?
 C11 C10 Sn1 111.2(4) . . ?
 C11 C10 Si3 110.1(4) . . ?
 C11 C10 H10 104.7 . . ?
 C10 C11 H11 116.9 . . ?
 C12 C11 C10 126.2(6) . . ?
 C12 C11 H11 116.9 . . ?
 Si4 C12 H12 116.7 . . ?
 C11 C12 Si4 126.6(5) . . ?
 C11 C12 H12 116.7 . . ?
 Si3 C13 H13A 109.5 . . ?
 Si3 C13 H13B 109.5 . . ?
 Si3 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 Si3 C14 H14A 109.5 . . ?
 Si3 C14 H14B 109.5 . . ?
 Si3 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 Si3 C15 H15A 109.5 . . ?
 Si3 C15 H15B 109.5 . . ?
 Si3 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 Si4 C16 H16A 109.5 . . ?
 Si4 C16 H16B 109.5 . . ?
 Si4 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 Si4 C17 H17A 109.5 . . ?
 Si4 C17 H17B 109.5 . . ?
 Si4 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 Si4 C18 H18A 109.5 . . ?
 Si4 C18 H18B 109.5 . . ?
 Si4 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 Sn1 C19 H19 105.1 . . ?
 Si5 C19 Sn1 119.3(3) . . ?
 Si5 C19 H19 105.1 . . ?
 C20 C19 Sn1 111.8(4) . . ?
 C20 C19 Si5 109.2(4) . . ?
 C20 C19 H19 105.1 . . ?
 C19 C20 H20 116.4 . . ?
 C21 C20 C19 127.3(6) . . ?
 C21 C20 H20 116.4 . . ?
 Si6 C21 H21 117.4 . . ?
 C20 C21 Si6 125.3(6) . . ?
 C20 C21 H21 117.4 . . ?
 Si5 C22 H22A 109.5 . . ?
 Si5 C22 H22B 109.5 . . ?
 Si5 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 Si5 C23 H23A 109.5 . . ?
 Si5 C23 H23B 109.5 . . ?
 Si5 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 Si5 C24 H24A 109.5 . . ?
 Si5 C24 H24B 109.5 . . ?
 Si5 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 Si6 C25 H25A 109.5 . . ?
 Si6 C25 H25B 109.5 . . ?
 Si6 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 Si6 C26 H26A 109.5 . . ?
 Si6 C26 H26B 109.5 . . ?
 Si6 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 Si6 C27 H27A 109.5 . . ?
 Si6 C27 H27B 109.5 . . ?
 Si6 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 Sn1 C28 H28 104.5 . . ?
 Si7 C28 Sn1 121.0(3) . . ?
 Si7 C28 H28 104.5 . . ?
 C29 C28 Sn1 109.1(4) . . ?
 C29 C28 Si7 111.7(4) . . ?
 C29 C28 H28 104.5 . . ?
 C28 C29 H29 116.6 . . ?
 C30 C29 C28 126.8(6) . . ?
 C30 C29 H29 116.6 . . ?
 Si8 C30 H30 116.3 . . ?
 C29 C30 Si8 127.3(6) . . ?
 C29 C30 H30 116.3 . . ?
 Si7 C31 H31A 109.5 . . ?
 Si7 C31 H31B 109.5 . . ?
 Si7 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 Si7 C32 H32A 109.5 . . ?
 Si7 C32 H32B 109.5 . . ?
 Si7 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 Si7 C33 H33A 109.5 . . ?
 Si7 C33 H33B 109.5 . . ?
 Si7 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 Si8 C34 H34A 109.5 . . ?
 Si8 C34 H34B 109.5 . . ?
 Si8 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 Si8 C35 H35A 109.5 . . ?
 Si8 C35 H35B 109.5 . . ?
 Si8 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 Si8 C36 H36A 109.5 . . ?
 Si8 C36 H36B 109.5 . . ?
 Si8 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.558
_oxdiff_exptl_absorpt_empirical_full_min 0.646
_oxdiff_twin_integration_method   simultaneous
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.408(11)
 2 0.098(7)
 3 0.428(5)
 4 0.066(7)

_twin_special_details
;
Component 2 rotated by -179.9953° 
 around [1.00 -0.00 -0.00] (reciprocal) or [0.96 -0.00 0.28] (direct)
;
