# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_2-F
_database_code_depnum_ccdc_archive 'CCDC 1833620'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm391
_manchester_internal_coll_client CAPG/BLLR
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 2.0
_manchester_internal_coll_frame_width 0.8
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   CAPG
_manchester_internal_coll_date   28/10/16
_manchester_internal_process_user CAPG
_manchester_internal_process_date 27/3/18
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 27/3/18
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 27/3/18
_manchester_internal_validation_user CAPG
_manchester_internal_validation_date 28/3/18
_manchester_internal_archive_date 28/3/18

_audit_creation_date             2018-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H84 F N2 Si4 Sm'
_chemical_formula_sum            'C36 H84 F N2 Si4 Sm'
_chemical_formula_weight         826.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         Sm(N(SiC9H21)2)2F
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7196(2)
_cell_length_b                   10.9283(3)
_cell_length_c                   25.1607(8)
_cell_angle_alpha                91.865(2)
_cell_angle_beta                 98.509(2)
_cell_angle_gamma                112.973(3)
_cell_volume                     2172.36(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6858
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.7730
_cell_measurement_theta_min      2.5280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             882
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 0 -4 0.0689
11 -10 -13 0.0810
-11 11 -8 0.0904
6 10 -2 0.0800
-10 0 21 0.0698
11 -1 4 0.0459
11 -1 -21 0.0460
-1 -14 6 0.1507
4 -15 7 0.1477
-9 14 5 0.0968
3 11 -18 0.0768
0 -1 -34 0.0527
0 1 35 0.0480
3 -11 25 0.0982
-3 11 -26 0.0728
11 -9 8 0.0892

_exptl_crystal_preparation       'By Benjamin Reant and CAPG.'
_exptl_crystal_recrystallization_method 'From toluene.'
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.101
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
-11.0046 0.0059 -3.9797 0.0941 -1.0088 0.0230
10.9991 -9.9962 -13.0270 0.5128 0.6549 0.5367
-11.0015 11.0053 -7.9651 0.0533 -0.7481 -0.7071
6.0053 9.9965 -1.9976 -0.0734 0.7841 -0.6791
-10.0010 -0.0056 21.0106 -0.5947 -0.7775 0.1452
11.0043 -1.0057 3.9785 -0.0804 0.9830 0.0415
11.0010 -0.9946 -21.0135 0.6099 0.8414 -0.0845
-1.0042 -13.9992 5.9829 0.0254 -0.4163 0.9378
3.9974 -15.0013 6.9727 0.0190 0.0119 0.9878
-8.9980 13.9981 5.0309 -0.3440 -0.4179 -0.8431
3.0024 11.0045 -17.9861 0.3502 0.4503 -0.8125
-0.0048 -0.9847 -33.9903 0.9526 -0.2184 -0.1069
0.0049 0.9843 34.9900 -0.9802 0.2241 0.1119
3.0007 -11.0098 24.9735 -0.5346 0.1273 0.8243
-3.0009 11.0102 -25.9732 0.5622 -0.1329 -0.8293
11.0022 -9.0057 7.9675 -0.0808 0.7996 0.5780

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15060
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  60.00   0.80    2.00    --   18.86 -99.00  30.00  100
  2  ω     16.00  66.40   0.80    2.00    --   18.86-114.00 -57.00   63
  3  ω    -11.00  45.00   0.80    2.00    --   18.86  77.00 150.00   70
  4  ω    -86.00  48.40   0.80    2.00    --  -17.77   0.00   0.00  168
  5  ω     25.00  82.60   0.80    2.00    --   18.86  77.00-180.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0014296000
_diffrn_orient_matrix_UB_12      -0.0137257000
_diffrn_orient_matrix_UB_13      -0.0276279000
_diffrn_orient_matrix_UB_21      0.0896334000
_diffrn_orient_matrix_UB_22      0.0257284000
_diffrn_orient_matrix_UB_23      0.0056684000
_diffrn_orient_matrix_UB_31      -0.0039423000
_diffrn_orient_matrix_UB_32      -0.0645652000
_diffrn_orient_matrix_UB_33      0.0050150000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6815
_reflns_number_total             7965
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+0.9140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0837
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16), C19(H19), C22(H22),
 C25(H25), C28(H28), C31(H31), C34(H34)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.34204(3) 0.76623(2) 0.75178(2) 0.02051(8) Uani 1 1 d . . . . .
Si1 Si 0.40200(13) 0.94018(10) 0.64062(4) 0.0169(2) Uani 1 1 d . . . . .
Si2 Si 0.34443(13) 0.63657(10) 0.62586(4) 0.0159(2) Uani 1 1 d . . . . .
Si3 Si 0.38686(13) 0.57277(9) 0.86034(4) 0.0154(2) Uani 1 1 d . . . . .
Si4 Si 0.62235(13) 0.86977(9) 0.87059(4) 0.0143(2) Uani 1 1 d . . . . .
F1 F 0.0996(3) 0.7438(2) 0.75585(10) 0.0302(6) Uani 1 1 d . . . . .
N1 N 0.3723(4) 0.7846(3) 0.66074(12) 0.0163(7) Uani 1 1 d . . . . .
N2 N 0.4636(3) 0.7267(3) 0.83474(12) 0.0117(7) Uani 1 1 d . . . . .
C1 C 0.3539(5) 1.0343(4) 0.69761(17) 0.0239(10) Uani 1 1 d . . . . .
H1 H 0.387250 1.000744 0.731124 0.029 Uiso 1 1 calc R . . . .
C2 C 0.1659(5) 1.0046(4) 0.69434(18) 0.0307(11) Uani 1 1 d . . . . .
H2A H 0.129226 1.044639 0.664347 0.046 Uiso 1 1 calc GR . . . .
H2B H 0.148877 1.040939 0.727153 0.046 Uiso 1 1 calc GR . . . .
H2C H 0.101569 0.909793 0.689468 0.046 Uiso 1 1 calc GR . . . .
C3 C 0.4567(6) 1.1864(4) 0.70523(18) 0.0315(11) Uani 1 1 d . . . . .
H3A H 0.574659 1.204986 0.715692 0.047 Uiso 1 1 calc GR . . . .
H3B H 0.419977 1.225520 0.732832 0.047 Uiso 1 1 calc GR . . . .
H3C H 0.439570 1.223441 0.671909 0.047 Uiso 1 1 calc GR . . . .
C4 C 0.6313(5) 1.0464(4) 0.63624(17) 0.0271(10) Uani 1 1 d . . . . .
H4 H 0.640988 1.138834 0.636637 0.033 Uiso 1 1 calc R . . . .
C5 C 0.7497(5) 1.0420(4) 0.68664(18) 0.0331(11) Uani 1 1 d . . . . .
H5A H 0.717586 1.070684 0.718114 0.050 Uiso 1 1 calc GR . . . .
H5B H 0.863862 1.100144 0.684587 0.050 Uiso 1 1 calc GR . . . .
H5C H 0.741961 0.952291 0.688923 0.050 Uiso 1 1 calc GR . . . .
C6 C 0.6955(6) 1.0202(5) 0.58620(19) 0.0411(13) Uani 1 1 d . . . . .
H6A H 0.693387 0.931637 0.584668 0.062 Uiso 1 1 calc GR . . . .
H6B H 0.809409 1.084024 0.587516 0.062 Uiso 1 1 calc GR . . . .
H6C H 0.624578 1.028307 0.554692 0.062 Uiso 1 1 calc GR . . . .
C7 C 0.2656(5) 0.9416(4) 0.57547(16) 0.0244(10) Uani 1 1 d . . . . .
H7 H 0.305506 0.903521 0.547397 0.029 Uiso 1 1 calc R . . . .
C8 C 0.0744(5) 0.8560(4) 0.56812(18) 0.0357(12) Uani 1 1 d . . . . .
H8A H 0.055973 0.773235 0.583507 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.027074 0.838072 0.530321 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.020790 0.903273 0.585944 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.2926(6) 1.0837(4) 0.56034(18) 0.0354(12) Uani 1 1 d . . . . .
H9A H 0.248742 1.124986 0.585039 0.053 Uiso 1 1 calc GR . . . .
H9B H 0.234419 1.078298 0.524258 0.053 Uiso 1 1 calc GR . . . .
H9C H 0.411239 1.136151 0.562344 0.053 Uiso 1 1 calc GR . . . .
C10 C 0.1760(5) 0.5045(3) 0.65825(16) 0.0193(9) Uani 1 1 d . . . . .
H10 H 0.210335 0.531774 0.697141 0.023 Uiso 1 1 calc R . . . .
C11 C 0.0028(5) 0.5114(4) 0.64375(18) 0.0271(10) Uani 1 1 d . . . . .
H11A H 0.013498 0.600793 0.652642 0.041 Uiso 1 1 calc GR . . . .
H11B H -0.075058 0.451111 0.663742 0.041 Uiso 1 1 calc GR . . . .
H11C H -0.038560 0.486620 0.605765 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.1585(5) 0.3605(3) 0.65219(17) 0.0279(10) Uani 1 1 d . . . . .
H12A H 0.116990 0.324881 0.615067 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.080502 0.308443 0.674169 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.266840 0.357414 0.663518 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.2660(5) 0.6148(4) 0.55049(16) 0.0227(9) Uani 1 1 d . . . . .
H13 H 0.178123 0.650324 0.544907 0.027 Uiso 1 1 calc R . . . .
C14 C 0.3995(6) 0.6920(4) 0.51667(18) 0.0349(11) Uani 1 1 d . . . . .
H14A H 0.455169 0.783732 0.531526 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.345328 0.687379 0.480101 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.481215 0.653238 0.517269 0.052 Uiso 1 1 calc GR . . . .
C15 C 0.1815(5) 0.4672(4) 0.52541(17) 0.0293(10) Uani 1 1 d . . . . .
H15A H 0.258037 0.424295 0.534364 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.154625 0.464437 0.486869 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.079710 0.421466 0.539496 0.044 Uiso 1 1 calc GR . . . .
C16 C 0.5490(5) 0.6099(4) 0.63943(17) 0.0263(10) Uani 1 1 d . . . . .
H16 H 0.637370 0.693569 0.632531 0.032 Uiso 1 1 calc R . . . .
C17 C 0.5957(6) 0.5952(5) 0.69887(18) 0.0387(12) Uani 1 1 d . . . . .
H17A H 0.585742 0.664696 0.720595 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.710043 0.601887 0.706208 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.520711 0.509768 0.707302 0.058 Uiso 1 1 calc GR . . . .
C18 C 0.5648(7) 0.5027(5) 0.6048(2) 0.0581(16) Uani 1 1 d . . . . .
H18A H 0.480524 0.417459 0.609653 0.087 Uiso 1 1 calc GR . . . .
H18B H 0.675283 0.502540 0.615088 0.087 Uiso 1 1 calc GR . . . .
H18C H 0.548843 0.519339 0.567632 0.087 Uiso 1 1 calc GR . . . .
C19 C 0.2360(5) 0.4421(3) 0.80376(16) 0.0191(9) Uani 1 1 d . . . . .
H19 H 0.289187 0.461363 0.771589 0.023 Uiso 1 1 calc R . . . .
C20 C 0.0626(5) 0.4456(4) 0.78843(17) 0.0275(10) Uani 1 1 d . . . . .
H20A H -0.000374 0.416557 0.817175 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.003191 0.387232 0.756066 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.075456 0.535063 0.782378 0.041 Uiso 1 1 calc GR . . . .
C21 C 0.2098(5) 0.2967(3) 0.81365(17) 0.0267(10) Uani 1 1 d . . . . .
H21A H 0.317121 0.289512 0.818943 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.137061 0.237344 0.782936 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.158877 0.273224 0.845197 0.040 Uiso 1 1 calc GR . . . .
C22 C 0.2678(5) 0.5762(3) 0.91790(16) 0.0218(9) Uani 1 1 d . . . . .
H22 H 0.354970 0.623382 0.949391 0.026 Uiso 1 1 calc R . . . .
C23 C 0.1582(5) 0.6571(4) 0.90843(18) 0.0297(11) Uani 1 1 d . . . . .
H23A H 0.224822 0.743609 0.898611 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.116920 0.667116 0.940920 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.064248 0.611094 0.879844 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.1599(5) 0.4391(4) 0.93543(17) 0.0327(11) Uani 1 1 d . . . . .
H24A H 0.064079 0.392461 0.907524 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.121421 0.452293 0.968137 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.227080 0.387566 0.941533 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.5739(5) 0.5269(3) 0.88392(16) 0.0183(9) Uani 1 1 d . . . . .
H25 H 0.661100 0.608451 0.904250 0.022 Uiso 1 1 calc R . . . .
C26 C 0.6524(5) 0.4993(4) 0.83635(17) 0.0276(10) Uani 1 1 d . . . . .
H26A H 0.573781 0.419273 0.814726 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.754624 0.488419 0.850010 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.677732 0.573057 0.814653 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.5523(6) 0.4189(4) 0.92274(18) 0.0347(11) Uani 1 1 d . . . . .
H27A H 0.521153 0.444778 0.954970 0.052 Uiso 1 1 calc GR . . . .
H27B H 0.656961 0.408217 0.931871 0.052 Uiso 1 1 calc GR . . . .
H27C H 0.465369 0.335971 0.905766 0.052 Uiso 1 1 calc GR . . . .
C28 C 0.5830(4) 1.0090(3) 0.83466(16) 0.0177(9) Uani 1 1 d . . . . .
H28 H 0.567767 0.981851 0.796080 0.021 Uiso 1 1 calc R . . . .
C29 C 0.7235(5) 1.1514(3) 0.84367(17) 0.0270(10) Uani 1 1 d . . . . .
H29A H 0.745112 1.184573 0.881001 0.040 Uiso 1 1 calc GR . . . .
H29B H 0.687791 1.208828 0.821661 0.040 Uiso 1 1 calc GR . . . .
H29C H 0.824878 1.149328 0.833936 0.040 Uiso 1 1 calc GR . . . .
C30 C 0.4143(5) 1.0142(4) 0.84270(17) 0.0239(10) Uani 1 1 d . . . . .
H30A H 0.325457 0.926546 0.834202 0.036 Uiso 1 1 calc GR . . . .
H30B H 0.389631 1.074344 0.819337 0.036 Uiso 1 1 calc GR . . . .
H30C H 0.422256 1.044981 0.879591 0.036 Uiso 1 1 calc GR . . . .
C31 C 0.8405(5) 0.8805(4) 0.86273(16) 0.0188(9) Uani 1 1 d . . . . .
H31 H 0.842160 0.794165 0.871390 0.023 Uiso 1 1 calc R . . . .
C32 C 0.8677(5) 0.8927(4) 0.80414(17) 0.0275(10) Uani 1 1 d . . . . .
H32A H 0.769369 0.829830 0.780600 0.041 Uiso 1 1 calc GR . . . .
H32B H 0.964402 0.874301 0.799757 0.041 Uiso 1 1 calc GR . . . .
H32C H 0.886504 0.981629 0.795296 0.041 Uiso 1 1 calc GR . . . .
C33 C 0.9938(5) 0.9867(4) 0.90006(17) 0.0278(10) Uani 1 1 d . . . . .
H33A H 0.996954 1.073840 0.893938 0.042 Uiso 1 1 calc GR . . . .
H33B H 1.095759 0.981147 0.892522 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.984370 0.971452 0.937025 0.042 Uiso 1 1 calc GR . . . .
C34 C 0.6132(5) 0.8960(4) 0.94500(16) 0.0206(9) Uani 1 1 d . . . . .
H34 H 0.492854 0.863217 0.947434 0.025 Uiso 1 1 calc R . . . .
C35 C 0.6930(5) 1.0424(4) 0.96998(16) 0.0262(10) Uani 1 1 d . . . . .
H35A H 0.810467 1.081099 0.966865 0.039 Uiso 1 1 calc GR . . . .
H35B H 0.682665 1.045623 1.007407 0.039 Uiso 1 1 calc GR . . . .
H35C H 0.635626 1.091814 0.951227 0.039 Uiso 1 1 calc GR . . . .
C36 C 0.6873(5) 0.8153(4) 0.98272(16) 0.0278(10) Uani 1 1 d . . . . .
H36A H 0.635277 0.722480 0.969262 0.042 Uiso 1 1 calc GR . . . .
H36B H 0.665164 0.825670 1.018485 0.042 Uiso 1 1 calc GR . . . .
H36C H 0.807191 0.847733 0.983730 0.042 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
Sm1 F1 2.049(2) . ?
Sm1 N1 2.350(3) . ?
Sm1 N2 2.330(3) . ?
Si1 N1 1.722(3) . ?
Si1 C1 1.925(4) . ?
Si1 C4 1.903(4) . ?
Si1 C7 1.882(4) . ?
Si2 N1 1.727(3) . ?
Si2 C10 1.919(4) . ?
Si2 C13 1.892(4) . ?
Si2 C16 1.902(4) . ?
Si3 N2 1.735(3) . ?
Si3 C19 1.908(4) . ?
Si3 C22 1.910(4) . ?
Si3 C25 1.907(4) . ?
Si4 N2 1.739(3) . ?
Si4 C28 1.912(4) . ?
Si4 C31 1.900(4) . ?
Si4 C34 1.903(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.531(5) . ?
C1 C3 1.539(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9800 . ?
C4 C5 1.527(6) . ?
C4 C6 1.513(6) . ?
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 H7 0.9800 . ?
C7 C8 1.539(6) . ?
C7 C9 1.546(5) . ?
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 1.532(5) . ?
C10 C12 1.520(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.538(5) . ?
C13 C15 1.554(5) . ?
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 H16 0.9800 . ?
C16 C17 1.521(6) . ?
C16 C18 1.498(6) . ?
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 1.519(5) . ?
C19 C21 1.549(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C23 1.535(5) . ?
C22 C24 1.546(5) . ?
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 H25 0.9800 . ?
C25 C26 1.540(5) . ?
C25 C27 1.529(5) . ?
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 1.543(5) . ?
C28 C30 1.537(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C32 1.529(5) . ?
C31 C33 1.537(5) . ?
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 H34 0.9800 . ?
C34 C35 1.542(5) . ?
C34 C36 1.554(5) . ?
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
F1 Sm1 N1 106.78(10) . . ?
F1 Sm1 N2 108.56(10) . . ?
N2 Sm1 N1 143.37(11) . . ?
N1 Si1 C1 106.47(16) . . ?
N1 Si1 C4 113.03(17) . . ?
N1 Si1 C7 115.62(17) . . ?
C4 Si1 C1 104.17(18) . . ?
C7 Si1 C1 108.52(18) . . ?
C7 Si1 C4 108.31(18) . . ?
N1 Si2 C10 103.12(16) . . ?
N1 Si2 C13 117.25(16) . . ?
N1 Si2 C16 109.39(17) . . ?
C13 Si2 C10 108.17(17) . . ?
C13 Si2 C16 109.34(19) . . ?
C16 Si2 C10 109.21(18) . . ?
N2 Si3 C19 108.74(16) . . ?
N2 Si3 C22 111.47(16) . . ?
N2 Si3 C25 107.97(16) . . ?
C19 Si3 C22 108.84(17) . . ?
C25 Si3 C19 108.58(17) . . ?
C25 Si3 C22 111.17(18) . . ?
N2 Si4 C28 102.30(15) . . ?
N2 Si4 C31 111.43(16) . . ?
N2 Si4 C34 115.87(15) . . ?
C31 Si4 C28 108.49(16) . . ?
C31 Si4 C34 109.92(18) . . ?
C34 Si4 C28 108.31(17) . . ?
Si1 N1 Sm1 113.45(15) . . ?
Si1 N1 Si2 132.44(19) . . ?
Si2 N1 Sm1 113.89(14) . . ?
Si3 N2 Sm1 122.54(14) . . ?
Si3 N2 Si4 123.92(18) . . ?
Si4 N2 Sm1 113.23(13) . . ?
Si1 C1 H1 105.8 . . ?
C2 C1 Si1 114.1(3) . . ?
C2 C1 H1 105.8 . . ?
C2 C1 C3 109.4(3) . . ?
C3 C1 Si1 115.1(3) . . ?
C3 C1 H1 105.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4 106.0 . . ?
C5 C4 Si1 110.8(3) . . ?
C5 C4 H4 106.0 . . ?
C6 C4 Si1 117.4(3) . . ?
C6 C4 H4 106.0 . . ?
C6 C4 C5 109.8(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7 105.1 . . ?
C8 C7 Si1 118.0(3) . . ?
C8 C7 H7 105.1 . . ?
C8 C7 C9 108.8(3) . . ?
C9 C7 Si1 113.5(3) . . ?
C9 C7 H7 105.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10 104.8 . . ?
C11 C10 Si2 111.7(3) . . ?
C11 C10 H10 104.8 . . ?
C12 C10 Si2 118.7(3) . . ?
C12 C10 H10 104.8 . . ?
C12 C10 C11 110.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13 106.4 . . ?
C14 C13 Si2 115.1(3) . . ?
C14 C13 H13 106.4 . . ?
C14 C13 C15 107.5(3) . . ?
C15 C13 Si2 114.3(3) . . ?
C15 C13 H13 106.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16 105.4 . . ?
C17 C16 Si2 111.1(3) . . ?
C17 C16 H16 105.4 . . ?
C18 C16 Si2 118.3(3) . . ?
C18 C16 H16 105.4 . . ?
C18 C16 C17 110.2(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19 106.2 . . ?
C20 C19 Si3 115.6(3) . . ?
C20 C19 H19 106.2 . . ?
C20 C19 C21 107.9(3) . . ?
C21 C19 Si3 114.2(3) . . ?
C21 C19 H19 106.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22 105.8 . . ?
C23 C22 Si3 113.7(3) . . ?
C23 C22 H22 105.8 . . ?
C23 C22 C24 108.6(3) . . ?
C24 C22 Si3 116.3(3) . . ?
C24 C22 H22 105.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25 104.8 . . ?
C26 C25 Si3 112.0(3) . . ?
C26 C25 H25 104.8 . . ?
C27 C25 Si3 118.7(3) . . ?
C27 C25 H25 104.8 . . ?
C27 C25 C26 110.3(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28 105.0 . . ?
C29 C28 Si4 119.1(3) . . ?
C29 C28 H28 105.0 . . ?
C30 C28 Si4 111.9(3) . . ?
C30 C28 H28 105.0 . . ?
C30 C28 C29 109.7(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31 105.8 . . ?
C32 C31 Si4 111.8(3) . . ?
C32 C31 H31 105.8 . . ?
C32 C31 C33 109.3(3) . . ?
C33 C31 Si4 117.5(3) . . ?
C33 C31 H31 105.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34 106.0 . . ?
C35 C34 Si4 115.5(3) . . ?
C35 C34 H34 106.0 . . ?
C35 C34 C36 107.5(3) . . ?
C36 C34 Si4 115.0(3) . . ?
C36 C34 H34 106.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'From fomblin on a microscope slide.'
_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 1.136
_oxdiff_exptl_absorpt_empirical_full_min 0.869
####################################################################### 
# 
# 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_2-I
_database_code_depnum_ccdc_archive 'CCDC 1833623'
_audit_update_record             
;
2018-04-28 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm350
_manchester_internal_coll_client CAPG
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 2.0
_manchester_internal_coll_frame_width 0.9
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   CAPG
_manchester_internal_coll_date   13/7/16
_manchester_internal_process_user CAPG
_manchester_internal_process_date 27/3/18
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 27/3/18
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 28/4/18
_manchester_internal_validation_user CAPG
_manchester_internal_validation_date 28/4/18
_manchester_internal_archive_date 28/4/18

_refine_special_details          
;
A channel was identified that runs throughout the crystal approximately along 
the C axis. The solvent of crystallisation was hexane, and the channel 
contained roughly zig-zaig chains of electron density smeared along C. A model 
hexane moiety was assemled using DFIX for all 1-2 and 1-3 distances, and this 
whole moiety was then fixed at an occupancy of 0.5. The atoms were all refined 
isotropically as no good model could be made without excessive use of 
restraints.
;

_audit_creation_date             2018-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2018/1
loop_
_audit_author_email
conrad.goodwin@manchester.ac.uk
jon.kragskow@student.manchester.ac.uk
david.mills@manchester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H84 I N2 Si4 Sm, 0.5(C6 H14)'
_chemical_formula_sum            'C39 H91 I N2 Si4 Sm'
_chemical_formula_weight         977.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         Sm(N(SiC9H21)2)2I
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   20.0340(4)
_cell_length_b                   20.2409(4)
_cell_length_c                   24.0385(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9747.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11905
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.6260
_cell_measurement_theta_min      2.6340
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-25 -10 12 0.1066
2 6 -33 0.1183
21 10 -19 0.1090
-12 -2 -31 0.1432
-1 29 1 0.0557
-3 -6 33 0.1105
-1 -28 -6 0.0730
15 1 29 0.1326
24 10 -13 0.1131

_exptl_crystal_preparation       'By Jon Kragskow and CAPG.'
_exptl_crystal_recrystallization_method 'From hexane.'
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.15
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
-25.0028 -10.0023 12.0025 0.0854 -1.0111 -0.0485
1.9997 6.0038 -33.0038 -0.0612 0.5110 -0.8557
21.0022 10.0029 -19.0031 -0.0920 0.9705 -0.1987
-12.0019 -1.9974 -31.0030 0.0855 -0.0213 -1.0077
-1.0012 29.0038 1.0013 -0.9913 0.2270 -0.0052
-2.9998 -6.0038 33.0039 0.0529 -0.5420 0.8407
-0.9991 -28.0031 -6.0018 0.9599 -0.2201 -0.1591
15.0023 0.9974 29.0026 -0.0194 0.1288 0.9998
24.0027 10.0024 -13.0026 -0.0899 0.9921 0.0067

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39822
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  39.80   0.90    2.00    --  -17.77  57.00 120.00   82
  2  ω    -80.00 -53.00   0.90    2.00    --  -17.77 137.00  16.00   30
  3  ω      1.00  40.60   0.90    2.00    --   18.86 -37.00-180.00   44
  4  ω    -86.00  11.20   0.90    2.00    --  -17.77 -77.00-180.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0082720000
_diffrn_orient_matrix_UB_12      -0.0337615000
_diffrn_orient_matrix_UB_13      -0.0037865000
_diffrn_orient_matrix_UB_21      0.0309992000
_diffrn_orient_matrix_UB_22      0.0093072000
_diffrn_orient_matrix_UB_23      -0.0119125000
_diffrn_orient_matrix_UB_31      0.0150047000
_diffrn_orient_matrix_UB_32      -0.0005845000
_diffrn_orient_matrix_UB_33      0.0267312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7087
_reflns_number_total             8929
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8929
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+11.4398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0731

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C37 = C38-C39 = C39-C40 = C40-C41 = C42-C41
 1.51 with sigma of 0.01
 C37-C39
 2.45 with sigma of 0.01
 C38-C40
 2.45 with sigma of 0.01
 C39-C41
 2.45 with sigma of 0.01
 C40-C42
 2.45 with sigma of 0.01
3. Others
 Fixed Sof: C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) C39(0.5) H39A(0.5) H39B(0.5) C40(0.5) H40A(0.5) H40B(0.5) C41(0.5)
 H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16), C19(H19), C22(H22),
 C25(H25), C28(H28), C31(H31), C34(H34)
4.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
4.c Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.44591(2) 0.54426(2) 0.73081(2) 0.01626(6) Uani 1 1 d . . . . .
I1 I 0.55633(2) 0.44435(2) 0.71512(2) 0.02690(8) Uani 1 1 d . . . . .
Si1 Si 0.45971(5) 0.66455(5) 0.82560(4) 0.0172(2) Uani 1 1 d . . . . .
Si2 Si 0.39064(5) 0.53210(6) 0.86746(4) 0.0182(2) Uani 1 1 d . . . . .
Si3 Si 0.31682(5) 0.52288(6) 0.64466(4) 0.0169(2) Uani 1 1 d . . . . .
Si4 Si 0.42889(5) 0.61777(5) 0.59982(4) 0.0165(2) Uani 1 1 d . . . . .
N1 N 0.42469(13) 0.58693(15) 0.81880(12) 0.0154(7) Uani 1 1 d . . . . .
N2 N 0.39111(14) 0.56659(15) 0.64950(12) 0.0164(7) Uani 1 1 d . . . . .
C1 C 0.50969(19) 0.6755(2) 0.75755(15) 0.0223(9) Uani 1 1 d . . . . .
H1 H 0.480812 0.659471 0.727555 0.027 Uiso 1 1 calc R . . . .
C2 C 0.57345(18) 0.6334(2) 0.75518(17) 0.0294(10) Uani 1 1 d . . . . .
H2A H 0.562858 0.588461 0.764469 0.044 Uiso 1 1 calc R . . . .
H2B H 0.591842 0.635076 0.718330 0.044 Uiso 1 1 calc R . . . .
H2C H 0.605475 0.650281 0.781258 0.044 Uiso 1 1 calc R . . . .
C3 C 0.5277(2) 0.7472(2) 0.74257(17) 0.0356(11) Uani 1 1 d . . . . .
H3A H 0.488219 0.774032 0.743911 0.053 Uiso 1 1 calc R . . . .
H3B H 0.559846 0.763717 0.768692 0.053 Uiso 1 1 calc R . . . .
H3C H 0.546213 0.748512 0.705764 0.053 Uiso 1 1 calc R . . . .
C4 C 0.40270(19) 0.7390(2) 0.82732(15) 0.0262(10) Uani 1 1 d . . . . .
H4 H 0.432633 0.776896 0.822694 0.031 Uiso 1 1 calc R . . . .
C5 C 0.3547(2) 0.7431(2) 0.77741(17) 0.0368(12) Uani 1 1 d . . . . .
H5A H 0.378683 0.734024 0.743716 0.055 Uiso 1 1 calc R . . . .
H5B H 0.319558 0.711292 0.781907 0.055 Uiso 1 1 calc R . . . .
H5C H 0.335785 0.786674 0.775487 0.055 Uiso 1 1 calc R . . . .
C6 C 0.3646(2) 0.7535(2) 0.88101(16) 0.0355(11) Uani 1 1 d . . . . .
H6A H 0.394572 0.750894 0.912066 0.053 Uiso 1 1 calc R . . . .
H6B H 0.345701 0.797033 0.879130 0.053 Uiso 1 1 calc R . . . .
H6C H 0.329473 0.721650 0.885549 0.053 Uiso 1 1 calc R . . . .
C7 C 0.51820(18) 0.6748(2) 0.88759(15) 0.0222(9) Uani 1 1 d . . . . .
H7 H 0.489557 0.670579 0.920445 0.027 Uiso 1 1 calc R . . . .
C8 C 0.57288(18) 0.6227(2) 0.89538(16) 0.0282(10) Uani 1 1 d . . . . .
H8A H 0.553692 0.579374 0.892516 0.042 Uiso 1 1 calc R . . . .
H8B H 0.606299 0.628140 0.867124 0.042 Uiso 1 1 calc R . . . .
H8C H 0.592932 0.627952 0.931381 0.042 Uiso 1 1 calc R . . . .
C9 C 0.5499(2) 0.7439(2) 0.89231(17) 0.0345(11) Uani 1 1 d . . . . .
H9A H 0.516100 0.776980 0.887493 0.052 Uiso 1 1 calc R . . . .
H9B H 0.570051 0.748774 0.928325 0.052 Uiso 1 1 calc R . . . .
H9C H 0.583418 0.748961 0.864068 0.052 Uiso 1 1 calc R . . . .
C10 C 0.42609(18) 0.44850(19) 0.84559(16) 0.0218(9) Uani 1 1 d . . . . .
H10 H 0.426494 0.449697 0.804833 0.026 Uiso 1 1 calc R . . . .
C11 C 0.49960(19) 0.4396(2) 0.86230(17) 0.0304(10) Uani 1 1 d . . . . .
H11A H 0.524156 0.478825 0.852951 0.046 Uiso 1 1 calc R . . . .
H11B H 0.502454 0.431998 0.901646 0.046 Uiso 1 1 calc R . . . .
H11C H 0.518114 0.402561 0.842753 0.046 Uiso 1 1 calc R . . . .
C12 C 0.3863(2) 0.3859(2) 0.86043(18) 0.0323(11) Uani 1 1 d . . . . .
H12A H 0.340455 0.391683 0.849904 0.048 Uiso 1 1 calc R . . . .
H12B H 0.404651 0.348711 0.840881 0.048 Uiso 1 1 calc R . . . .
H12C H 0.388990 0.378148 0.899773 0.048 Uiso 1 1 calc R . . . .
C13 C 0.29576(18) 0.5276(2) 0.86073(16) 0.0242(9) Uani 1 1 d . . . . .
H13 H 0.287350 0.504873 0.825426 0.029 Uiso 1 1 calc R . . . .
C14 C 0.26189(19) 0.5947(2) 0.85524(16) 0.0316(11) Uani 1 1 d . . . . .
H14A H 0.284724 0.620513 0.827692 0.047 Uiso 1 1 calc R . . . .
H14B H 0.216258 0.588548 0.844205 0.047 Uiso 1 1 calc R . . . .
H14C H 0.263357 0.617181 0.890366 0.047 Uiso 1 1 calc R . . . .
C15 C 0.25825(19) 0.4873(2) 0.90504(17) 0.0354(11) Uani 1 1 d . . . . .
H15A H 0.278982 0.444797 0.909038 0.053 Uiso 1 1 calc R . . . .
H15B H 0.259728 0.510275 0.939953 0.053 Uiso 1 1 calc R . . . .
H15C H 0.212628 0.481642 0.893791 0.053 Uiso 1 1 calc R . . . .
C16 C 0.41446(19) 0.5479(2) 0.94281(15) 0.0223(9) Uani 1 1 d . . . . .
H16 H 0.461796 0.560122 0.942578 0.027 Uiso 1 1 calc R . . . .
C17 C 0.3772(2) 0.6058(2) 0.96972(16) 0.0296(10) Uani 1 1 d . . . . .
H17A H 0.380384 0.643976 0.946111 0.044 Uiso 1 1 calc R . . . .
H17B H 0.331129 0.594256 0.974664 0.044 Uiso 1 1 calc R . . . .
H17C H 0.396806 0.615596 1.005227 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4083(2) 0.4879(2) 0.98164(16) 0.0324(11) Uani 1 1 d . . . . .
H18A H 0.431353 0.450950 0.965590 0.049 Uiso 1 1 calc R . . . .
H18B H 0.427751 0.498341 1.017084 0.049 Uiso 1 1 calc R . . . .
H18C H 0.362073 0.477001 0.986521 0.049 Uiso 1 1 calc R . . . .
C19 C 0.31539(18) 0.4675(2) 0.70950(16) 0.0223(9) Uani 1 1 d . . . . .
H19 H 0.332338 0.494402 0.740292 0.027 Uiso 1 1 calc R . . . .
C20 C 0.3617(2) 0.4071(2) 0.70524(18) 0.0313(10) Uani 1 1 d . . . . .
H20A H 0.405574 0.421268 0.694424 0.047 Uiso 1 1 calc R . . . .
H20B H 0.364004 0.385409 0.740695 0.047 Uiso 1 1 calc R . . . .
H20C H 0.344498 0.376986 0.677939 0.047 Uiso 1 1 calc R . . . .
C21 C 0.24524(19) 0.4439(2) 0.72689(16) 0.0304(11) Uani 1 1 d . . . . .
H21A H 0.215889 0.481234 0.729667 0.046 Uiso 1 1 calc R . . . .
H21B H 0.228322 0.413661 0.699529 0.046 Uiso 1 1 calc R . . . .
H21C H 0.247828 0.422085 0.762286 0.046 Uiso 1 1 calc R . . . .
C22 C 0.24476(18) 0.5828(2) 0.64814(15) 0.0225(9) Uani 1 1 d . . . . .
H22 H 0.257719 0.619368 0.623713 0.027 Uiso 1 1 calc R . . . .
C23 C 0.23954(19) 0.6135(2) 0.70608(16) 0.0302(10) Uani 1 1 d . . . . .
H23A H 0.283150 0.626403 0.718584 0.045 Uiso 1 1 calc R . . . .
H23B H 0.211129 0.651691 0.704555 0.045 Uiso 1 1 calc R . . . .
H23C H 0.221052 0.581829 0.731467 0.045 Uiso 1 1 calc R . . . .
C24 C 0.17535(19) 0.5621(2) 0.62789(19) 0.0361(11) Uani 1 1 d . . . . .
H24A H 0.178888 0.542855 0.591518 0.054 Uiso 1 1 calc R . . . .
H24B H 0.156786 0.530354 0.653186 0.054 Uiso 1 1 calc R . . . .
H24C H 0.146863 0.600215 0.626274 0.054 Uiso 1 1 calc R . . . .
C25 C 0.30939(17) 0.4686(2) 0.58047(16) 0.0232(9) Uani 1 1 d . . . . .
H25 H 0.301053 0.499169 0.549625 0.028 Uiso 1 1 calc R . . . .
C26 C 0.37227(19) 0.4301(2) 0.56378(17) 0.0318(11) Uani 1 1 d . . . . .
H26A H 0.410007 0.459330 0.563787 0.048 Uiso 1 1 calc R . . . .
H26B H 0.379756 0.394973 0.589880 0.048 Uiso 1 1 calc R . . . .
H26C H 0.366394 0.411900 0.527223 0.048 Uiso 1 1 calc R . . . .
C27 C 0.24976(19) 0.4204(2) 0.58007(17) 0.0327(11) Uani 1 1 d . . . . .
H27A H 0.209878 0.443639 0.590425 0.049 Uiso 1 1 calc R . . . .
H27B H 0.244469 0.402260 0.543437 0.049 Uiso 1 1 calc R . . . .
H27C H 0.257831 0.385333 0.606093 0.049 Uiso 1 1 calc R . . . .
C28 C 0.52143(17) 0.5968(2) 0.60774(16) 0.0221(9) Uani 1 1 d . . . . .
H28 H 0.527121 0.588517 0.647621 0.027 Uiso 1 1 calc R . . . .
C29 C 0.53973(18) 0.5310(2) 0.57999(16) 0.0263(10) Uani 1 1 d . . . . .
H29A H 0.506454 0.498551 0.588772 0.039 Uiso 1 1 calc R . . . .
H29B H 0.541813 0.536952 0.540408 0.039 Uiso 1 1 calc R . . . .
H29C H 0.582378 0.516460 0.593440 0.039 Uiso 1 1 calc R . . . .
C30 C 0.57399(19) 0.6491(2) 0.59413(18) 0.0319(11) Uani 1 1 d . . . . .
H30A H 0.562133 0.690055 0.611655 0.048 Uiso 1 1 calc R . . . .
H30B H 0.616719 0.634770 0.607607 0.048 Uiso 1 1 calc R . . . .
H30C H 0.576155 0.655261 0.554575 0.048 Uiso 1 1 calc R . . . .
C31 C 0.40257(17) 0.6019(2) 0.52462(15) 0.0202(9) Uani 1 1 d . . . . .
H31 H 0.401162 0.553872 0.519909 0.024 Uiso 1 1 calc R . . . .
C32 C 0.33268(18) 0.6279(2) 0.50893(15) 0.0279(10) Uani 1 1 d . . . . .
H32A H 0.300540 0.612089 0.535384 0.042 Uiso 1 1 calc R . . . .
H32B H 0.332987 0.675325 0.509181 0.042 Uiso 1 1 calc R . . . .
H32C H 0.321026 0.612436 0.472444 0.042 Uiso 1 1 calc R . . . .
C33 C 0.45263(19) 0.6282(2) 0.48139(16) 0.0286(10) Uani 1 1 d . . . . .
H33A H 0.496604 0.612670 0.490338 0.043 Uiso 1 1 calc R . . . .
H33B H 0.440274 0.612769 0.445071 0.043 Uiso 1 1 calc R . . . .
H33C H 0.452235 0.675658 0.481807 0.043 Uiso 1 1 calc R . . . .
C34 C 0.41676(18) 0.70916(19) 0.61675(15) 0.0211(9) Uani 1 1 d . . . . .
H34 H 0.442068 0.717268 0.650965 0.025 Uiso 1 1 calc R . . . .
C35 C 0.34441(19) 0.7290(2) 0.62963(17) 0.0304(10) Uani 1 1 d . . . . .
H35A H 0.326051 0.699183 0.656644 0.046 Uiso 1 1 calc R . . . .
H35B H 0.343582 0.773193 0.644154 0.046 Uiso 1 1 calc R . . . .
H35C H 0.318363 0.727094 0.596149 0.046 Uiso 1 1 calc R . . . .
C36 C 0.4443(2) 0.7582(2) 0.57334(17) 0.0336(11) Uani 1 1 d . . . . .
H36A H 0.489620 0.746785 0.564550 0.050 Uiso 1 1 calc R . . . .
H36B H 0.417623 0.756041 0.540221 0.050 Uiso 1 1 calc R . . . .
H36C H 0.442842 0.802141 0.588227 0.050 Uiso 1 1 calc R . . . .
C37 C 0.2388(12) 0.2541(16) 0.7451(4) 0.110(6) Uiso 0.5 1 d D . P A -1
H37A H 0.265115 0.236838 0.715117 0.165 Uiso 0.5 1 calc R . P A -1
H37B H 0.194985 0.234874 0.743998 0.165 Uiso 0.5 1 calc R . P A -1
H37C H 0.235251 0.301216 0.741481 0.165 Uiso 0.5 1 calc R . P A -1
C38 C 0.2714(6) 0.2376(8) 0.7994(4) 0.093(5) Uiso 0.5 1 d D . P A -1
H38A H 0.275680 0.190022 0.802385 0.112 Uiso 0.5 1 calc R . P A -1
H38B H 0.315941 0.256356 0.799868 0.112 Uiso 0.5 1 calc R . P A -1
C39 C 0.2336(6) 0.2627(8) 0.8481(4) 0.081(4) Uiso 0.5 1 d D . P A -1
H39A H 0.229598 0.310381 0.845465 0.097 Uiso 0.5 1 calc R . P A -1
H39B H 0.188909 0.244181 0.847703 0.097 Uiso 0.5 1 calc R . P A -1
C40 C 0.2669(7) 0.2451(10) 0.9009(4) 0.092(5) Uiso 0.5 1 d D . P A -1
H40A H 0.272296 0.197551 0.902357 0.110 Uiso 0.5 1 calc R . P A -1
H40B H 0.311155 0.264631 0.901130 0.110 Uiso 0.5 1 calc R . P A -1
C41 C 0.2314(7) 0.2666(9) 0.9508(5) 0.118(6) Uiso 0.5 1 d D . P A -1
H41A H 0.188362 0.244734 0.952326 0.142 Uiso 0.5 1 calc R . P A -1
H41B H 0.223560 0.313802 0.948685 0.142 Uiso 0.5 1 calc R . P A -1
C42 C 0.2697(9) 0.2514(14) 1.0034(4) 0.156(9) Uiso 0.5 1 d D . P A -1
H42A H 0.244699 0.266214 1.035021 0.234 Uiso 0.5 1 calc R . P A -1
H42B H 0.276863 0.204560 1.006048 0.234 Uiso 0.5 1 calc R . P A -1
H42C H 0.312049 0.273605 1.002408 0.234 Uiso 0.5 1 calc R . P A -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 I1 3.0207(3) . ?
Sm1 N1 2.324(3) . ?
Sm1 N2 2.287(3) . ?
Sm1 C1 3.018(4) . ?
Si1 N1 1.728(3) . ?
Si1 C1 1.931(4) . ?
Si1 C4 1.891(4) . ?
Si1 C7 1.907(4) . ?
Si2 N1 1.751(3) . ?
Si2 C10 1.909(4) . ?
Si2 C13 1.910(4) . ?
Si2 C16 1.900(4) . ?
Si3 N2 1.735(3) . ?
Si3 C19 1.920(4) . ?
Si3 C22 1.887(4) . ?
Si3 C25 1.900(4) . ?
Si4 N2 1.753(3) . ?
Si4 C28 1.911(4) . ?
Si4 C31 1.910(4) . ?
Si4 C34 1.910(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.537(5) . ?
C1 C3 1.537(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9800 . ?
C4 C5 1.540(5) . ?
C4 C6 1.528(5) . ?
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 H7 0.9800 . ?
C7 C8 1.532(5) . ?
C7 C9 1.541(5) . ?
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 1.537(5) . ?
C10 C12 1.539(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.523(5) . ?
C13 C15 1.538(5) . ?
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 H16 0.9800 . ?
C16 C17 1.533(5) . ?
C16 C18 1.536(5) . ?
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 1.538(5) . ?
C19 C21 1.542(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C23 1.529(5) . ?
C22 C24 1.532(5) . ?
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 H25 0.9800 . ?
C25 C26 1.535(5) . ?
C25 C27 1.542(5) . ?
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 1.534(5) . ?
C28 C30 1.528(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C32 1.542(5) . ?
C31 C33 1.539(5) . ?
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 H34 0.9800 . ?
C34 C35 1.536(5) . ?
C34 C36 1.542(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C38 1.496(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.484(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.479(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.461(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.510(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
N1 Sm1 I1 119.76(7) . . ?
N1 Sm1 C1 63.66(10) . . ?
N2 Sm1 I1 112.16(7) . . ?
N2 Sm1 N1 128.06(10) . . ?
N2 Sm1 C1 102.20(11) . . ?
C1 Sm1 I1 107.82(7) . . ?
N1 Si1 C1 103.60(16) . . ?
N1 Si1 C4 118.76(16) . . ?
N1 Si1 C7 114.96(16) . . ?
C4 Si1 C1 103.89(18) . . ?
C4 Si1 C7 105.52(17) . . ?
C7 Si1 C1 109.32(17) . . ?
N1 Si2 C10 103.47(16) . . ?
N1 Si2 C13 111.18(16) . . ?
N1 Si2 C16 115.62(16) . . ?
C10 Si2 C13 107.74(18) . . ?
C16 Si2 C10 108.56(17) . . ?
C16 Si2 C13 109.80(17) . . ?
N2 Si3 C19 104.84(15) . . ?
N2 Si3 C22 108.99(17) . . ?
N2 Si3 C25 114.61(15) . . ?
C22 Si3 C19 109.14(17) . . ?
C22 Si3 C25 110.34(17) . . ?
C25 Si3 C19 108.68(18) . . ?
N2 Si4 C28 102.71(16) . . ?
N2 Si4 C31 115.24(16) . . ?
N2 Si4 C34 111.86(16) . . ?
C31 Si4 C28 108.96(16) . . ?
C34 Si4 C28 108.48(17) . . ?
C34 Si4 C31 109.21(17) . . ?
Si1 N1 Sm1 110.47(14) . . ?
Si1 N1 Si2 132.15(18) . . ?
Si2 N1 Sm1 116.35(15) . . ?
Si3 N2 Sm1 111.61(15) . . ?
Si3 N2 Si4 128.76(17) . . ?
Si4 N2 Sm1 119.46(14) . . ?
Sm1 C1 H1 45.7 . . ?
Si1 C1 Sm1 81.93(13) . . ?
Si1 C1 H1 106.2 . . ?
C2 C1 Sm1 81.7(2) . . ?
C2 C1 Si1 113.5(3) . . ?
C2 C1 H1 106.2 . . ?
C3 C1 Sm1 151.7(3) . . ?
C3 C1 Si1 115.4(3) . . ?
C3 C1 H1 106.2 . . ?
C3 C1 C2 108.7(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4 104.6 . . ?
C5 C4 Si1 113.8(3) . . ?
C5 C4 H4 104.6 . . ?
C6 C4 Si1 118.2(3) . . ?
C6 C4 H4 104.6 . . ?
C6 C4 C5 109.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7 105.1 . . ?
C8 C7 Si1 117.4(3) . . ?
C8 C7 H7 105.1 . . ?
C8 C7 C9 108.7(3) . . ?
C9 C7 Si1 114.2(3) . . ?
C9 C7 H7 105.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10 104.9 . . ?
C11 C10 Si2 112.8(3) . . ?
C11 C10 H10 104.9 . . ?
C11 C10 C12 109.8(3) . . ?
C12 C10 Si2 118.3(3) . . ?
C12 C10 H10 104.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13 105.5 . . ?
C14 C13 Si2 114.1(3) . . ?
C14 C13 H13 105.5 . . ?
C14 C13 C15 108.4(3) . . ?
C15 C13 Si2 116.9(3) . . ?
C15 C13 H13 105.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16 106.3 . . ?
C17 C16 Si2 114.1(3) . . ?
C17 C16 H16 106.3 . . ?
C17 C16 C18 108.0(3) . . ?
C18 C16 Si2 115.2(3) . . ?
C18 C16 H16 106.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19 106.4 . . ?
C20 C19 Si3 113.6(3) . . ?
C20 C19 H19 106.4 . . ?
C20 C19 C21 108.8(3) . . ?
C21 C19 Si3 114.5(3) . . ?
C21 C19 H19 106.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22 104.9 . . ?
C23 C22 Si3 110.8(3) . . ?
C23 C22 H22 104.9 . . ?
C23 C22 C24 109.8(3) . . ?
C24 C22 Si3 120.3(3) . . ?
C24 C22 H22 104.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25 105.2 . . ?
C26 C25 Si3 116.2(3) . . ?
C26 C25 H25 105.2 . . ?
C26 C25 C27 108.2(3) . . ?
C27 C25 Si3 115.6(3) . . ?
C27 C25 H25 105.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28 104.4 . . ?
C29 C28 Si4 112.4(3) . . ?
C29 C28 H28 104.4 . . ?
C30 C28 Si4 119.6(3) . . ?
C30 C28 H28 104.4 . . ?
C30 C28 C29 110.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31 106.5 . . ?
C32 C31 Si4 115.2(3) . . ?
C32 C31 H31 106.5 . . ?
C33 C31 Si4 113.6(3) . . ?
C33 C31 H31 106.5 . . ?
C33 C31 C32 108.0(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34 106.0 . . ?
C35 C34 Si4 114.6(3) . . ?
C35 C34 H34 106.0 . . ?
C35 C34 C36 107.8(3) . . ?
C36 C34 Si4 115.7(3) . . ?
C36 C34 H34 106.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 C37 112.8(8) . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 C38 111.4(7) . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C39 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 C39 114.5(8) . . ?
C41 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C40 C41 C42 112.3(8) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_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 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.814
####################################################################### 
# 
# 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_2-Cl
_database_code_depnum_ccdc_archive 'CCDC 1833621'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;

_manchester_internal_coll_name   odpm65
_manchester_internal_coll_client CAPG/JGCK
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 5.0
_manchester_internal_coll_frame_width 0.8
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   CAPG
_manchester_internal_coll_date   22/7/16
_manchester_internal_process_user CAPG
_manchester_internal_process_date 27/3/18
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 27/3/18
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 27/3/18
_manchester_internal_validation_user CAPG
_manchester_internal_validation_date 28/3/18
_manchester_internal_archive_date 28/3/18

_audit_creation_date             2018-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H84 Cl N2 Si4 Sm'
_chemical_formula_sum            'C36 H84 Cl N2 Si4 Sm'
_chemical_formula_weight         843.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         Sm(N(SiC9H21)2)2Cl
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   15.8726(4)
_cell_length_b                   13.1782(3)
_cell_length_c                   22.6012(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.299(3)
_cell_angle_gamma                90
_cell_volume                     4461.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10088
_cell_measurement_temperature    150.01(1)
_cell_measurement_theta_max      29.0350
_cell_measurement_theta_min      3.0830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 -4 16 0.1701
2 -18 0 0.2049
0 18 -9 0.2068
-13 7 -16 0.2568
13 13 -18 0.0351
-17 2 27 0.2800
-4 5 31 0.2473
-13 -15 2 0.1812
7 -14 -20 0.2519
-7 -13 -15 0.2287
-8 -1 32 0.2573

_exptl_crystal_preparation       'By Benjamin Reant and CAPG.'
_exptl_crystal_recrystallization_method 'From hexane.'
_exptl_crystal_size_max          0.628
_exptl_crystal_size_mid          0.448
_exptl_crystal_size_min          0.321
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
14.0013 -3.9996 16.0012 -0.6226 0.6227 0.4769
2.0006 -18.0013 -0.0007 0.4297 0.8724 0.0258
-0.0003 18.0012 -9.0003 -0.4127 -0.8729 -0.3079
-13.0012 6.9998 -16.0012 0.4974 -0.7348 -0.4836
13.0013 13.0011 -18.0016 -0.6961 -0.3699 -0.6012
-17.0022 2.0001 27.0032 0.3344 -0.3650 0.8623
-4.0010 5.0008 31.0035 -0.3165 -0.1545 0.9583
-13.0010 -15.0015 1.9999 0.9260 0.3714 0.1093
7.0014 -14.0012 -20.0028 0.3319 0.7025 -0.6085
-7.0002 -13.0015 -15.0019 0.8122 0.3347 -0.4306
-8.0013 -0.9998 32.0035 0.0035 0.0252 1.0061

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22398
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.686
_diffrn_ambient_temperature      150.01(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3271
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  17.60   0.80    2.50    --  -12.00 -57.00 -90.00   62
  2  ω    -25.00  11.00   0.80    2.50    --  -12.00 -99.00-120.00   45
  3  ω    -85.00 -57.80   0.80    2.50    --  -12.00 -57.00 -90.00   34
  4  ω    -63.00  41.00   0.80    2.50    --   11.38 -57.00  90.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0401925000
_diffrn_orient_matrix_UB_12      -0.0283375000
_diffrn_orient_matrix_UB_13      -0.0108243000
_diffrn_orient_matrix_UB_21      0.0250101000
_diffrn_orient_matrix_UB_22      -0.0456863000
_diffrn_orient_matrix_UB_23      0.0056137000
_diffrn_orient_matrix_UB_31      -0.0017655000
_diffrn_orient_matrix_UB_32      -0.0016329000
_diffrn_orient_matrix_UB_33      0.0309435000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6874
_reflns_number_total             8147
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_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         0.842
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+0.3095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0658
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16), C19(H19), C22(H22),
 C25(H25), C28(H28), C31(H31), C34(H34)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.66893(2) 0.53051(2) 0.27516(2) 0.01679(6) Uani 1 1 d . . . . .
Cl1 Cl 0.49670(4) 0.52429(6) 0.23704(3) 0.02529(17) Uani 1 1 d . . . . .
Si1 Si 0.77090(5) 0.71375(6) 0.37200(3) 0.01675(17) Uani 1 1 d . . . . .
Si2 Si 0.70970(5) 0.53104(6) 0.43798(3) 0.01554(17) Uani 1 1 d . . . . .
Si3 Si 0.77492(5) 0.31433(6) 0.26136(3) 0.01825(17) Uani 1 1 d . . . . .
Si4 Si 0.73009(5) 0.46993(6) 0.14784(3) 0.01658(17) Uani 1 1 d . . . . .
N1 N 0.72500(13) 0.59553(17) 0.37475(9) 0.0153(5) Uani 1 1 d . . . . .
N2 N 0.74056(13) 0.42914(17) 0.22285(9) 0.0158(5) Uani 1 1 d . . . . .
C1 C 0.74323(17) 0.7398(2) 0.28322(11) 0.0198(6) Uani 1 1 d . . . . .
H1 H 0.757109 0.676145 0.264200 0.024 Uiso 1 1 calc R . . . .
C2 C 0.64373(18) 0.7629(2) 0.24964(12) 0.0257(7) Uani 1 1 d . . . . .
H2A H 0.607287 0.709458 0.259232 0.038 Uiso 1 1 calc GR . . . .
H2B H 0.631897 0.765466 0.204272 0.038 Uiso 1 1 calc GR . . . .
H2C H 0.628678 0.828436 0.264031 0.038 Uiso 1 1 calc GR . . . .
C3 C 0.79853(19) 0.8255(2) 0.26723(12) 0.0276(7) Uani 1 1 d . . . . .
H3A H 0.782949 0.830798 0.221613 0.041 Uiso 1 1 calc GR . . . .
H3B H 0.862258 0.810033 0.285887 0.041 Uiso 1 1 calc GR . . . .
H3C H 0.785480 0.889906 0.284031 0.041 Uiso 1 1 calc GR . . . .
C4 C 0.72392(17) 0.8208(2) 0.40836(12) 0.0209(6) Uani 1 1 d . . . . .
H4 H 0.753505 0.814334 0.454713 0.025 Uiso 1 1 calc R . . . .
C5 C 0.62335(17) 0.8165(2) 0.39708(13) 0.0273(7) Uani 1 1 d . . . . .
H5A H 0.590702 0.832113 0.353055 0.041 Uiso 1 1 calc GR . . . .
H5B H 0.607863 0.866222 0.424037 0.041 Uiso 1 1 calc GR . . . .
H5C H 0.607154 0.748309 0.406944 0.041 Uiso 1 1 calc GR . . . .
C6 C 0.7458(2) 0.9287(2) 0.39128(13) 0.0295(7) Uani 1 1 d . . . . .
H6A H 0.809651 0.933491 0.397186 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.730328 0.978177 0.418404 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.711214 0.942977 0.347395 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.89676(16) 0.7076(2) 0.41011(12) 0.0212(6) Uani 1 1 d . . . . .
H7 H 0.906493 0.665131 0.448445 0.025 Uiso 1 1 calc R . . . .
C8 C 0.94100(17) 0.6475(2) 0.36968(12) 0.0268(7) Uani 1 1 d . . . . .
H8A H 0.905574 0.586676 0.352939 0.040 Uiso 1 1 calc GR . . . .
H8B H 1.001431 0.627423 0.395493 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.944085 0.690080 0.334916 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.94880(19) 0.8056(3) 0.43405(14) 0.0354(8) Uani 1 1 d . . . . .
H9A H 0.942330 0.851473 0.398716 0.053 Uiso 1 1 calc GR . . . .
H9B H 1.012067 0.789452 0.454516 0.053 Uiso 1 1 calc GR . . . .
H9C H 0.925308 0.838395 0.464250 0.053 Uiso 1 1 calc GR . . . .
C10 C 0.79317(16) 0.4228(2) 0.46271(11) 0.0180(6) Uani 1 1 d . . . . .
H10 H 0.775940 0.374070 0.426753 0.022 Uiso 1 1 calc R . . . .
C11 C 0.89068(16) 0.4524(2) 0.47199(12) 0.0208(6) Uani 1 1 d . . . . .
H11A H 0.893135 0.490593 0.435383 0.031 Uiso 1 1 calc GR . . . .
H11B H 0.927070 0.390931 0.476889 0.031 Uiso 1 1 calc GR . . . .
H11C H 0.913815 0.494616 0.509611 0.031 Uiso 1 1 calc GR . . . .
C12 C 0.79262(19) 0.3604(2) 0.52011(12) 0.0293(7) Uani 1 1 d . . . . .
H12A H 0.820948 0.399593 0.558373 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.825664 0.297046 0.521669 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.730883 0.344698 0.516843 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.59266(17) 0.4743(2) 0.40353(12) 0.0195(6) Uani 1 1 d . . . . .
H13 H 0.588457 0.453056 0.360164 0.023 Uiso 1 1 calc R . . . .
C14 C 0.51833(17) 0.5532(2) 0.39374(13) 0.0262(7) Uani 1 1 d . . . . .
H14A H 0.517142 0.576872 0.434564 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.460711 0.522397 0.370420 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.529611 0.610817 0.369977 0.039 Uiso 1 1 calc GR . . . .
C15 C 0.56878(18) 0.3784(2) 0.43300(13) 0.0311(7) Uani 1 1 d . . . . .
H15A H 0.612856 0.325334 0.434996 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.509366 0.354818 0.407408 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.568867 0.393914 0.475428 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.71635(17) 0.6116(2) 0.50934(11) 0.0210(6) Uani 1 1 d . . . . .
H16 H 0.682569 0.675508 0.493232 0.025 Uiso 1 1 calc R . . . .
C17 C 0.67151(19) 0.5614(2) 0.55325(12) 0.0281(7) Uani 1 1 d . . . . .
H17A H 0.608879 0.546713 0.529588 0.042 Uiso 1 1 calc GR . . . .
H17B H 0.674625 0.607714 0.587854 0.042 Uiso 1 1 calc GR . . . .
H17C H 0.702614 0.498148 0.570097 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.81166(18) 0.6434(3) 0.54896(12) 0.0285(7) Uani 1 1 d . . . . .
H18A H 0.846224 0.583075 0.567814 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.809047 0.689888 0.582157 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.840366 0.677521 0.522115 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.68373(17) 0.2894(2) 0.29823(12) 0.0207(6) Uani 1 1 d . . . . .
H19 H 0.679003 0.354188 0.319938 0.025 Uiso 1 1 calc R . . . .
C20 C 0.59170(17) 0.2759(3) 0.24772(13) 0.0300(7) Uani 1 1 d . . . . .
H20A H 0.581632 0.330868 0.216953 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.545194 0.277703 0.267397 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.589656 0.210516 0.226624 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.69611(19) 0.2067(2) 0.34834(12) 0.0280(7) Uani 1 1 d . . . . .
H21A H 0.703449 0.140652 0.330705 0.042 Uiso 1 1 calc GR . . . .
H21B H 0.643528 0.204851 0.361908 0.042 Uiso 1 1 calc GR . . . .
H21C H 0.749259 0.221821 0.384371 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.88375(17) 0.3334(2) 0.32822(12) 0.0253(7) Uani 1 1 d . . . . .
H22 H 0.868632 0.381167 0.357609 0.030 Uiso 1 1 calc R . . . .
C23 C 0.95725(18) 0.3880(3) 0.30959(13) 0.0337(8) Uani 1 1 d . . . . .
H23A H 0.980936 0.341862 0.284905 0.050 Uiso 1 1 calc GR . . . .
H23B H 1.005501 0.408562 0.347493 0.050 Uiso 1 1 calc GR . . . .
H23C H 0.932015 0.448164 0.284525 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.9244(2) 0.2401(3) 0.36838(14) 0.0382(8) Uani 1 1 d . . . . .
H24A H 0.880449 0.210525 0.385272 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.977523 0.260551 0.403031 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.941197 0.189604 0.342420 0.057 Uiso 1 1 calc GR . . . .
C25 C 0.78278(19) 0.2020(2) 0.21032(13) 0.0257(7) Uani 1 1 d . . . . .
H25 H 0.734426 0.211443 0.169097 0.031 Uiso 1 1 calc R . . . .
C26 C 0.7671(2) 0.0980(2) 0.23506(13) 0.0371(8) Uani 1 1 d . . . . .
H26A H 0.810558 0.087336 0.276950 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.774125 0.044865 0.206710 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.706541 0.095205 0.237342 0.056 Uiso 1 1 calc GR . . . .
C27 C 0.87140(19) 0.1997(3) 0.19641(13) 0.0343(8) Uani 1 1 d . . . . .
H27A H 0.881043 0.265542 0.179498 0.051 Uiso 1 1 calc GR . . . .
H27B H 0.868914 0.146375 0.165677 0.051 Uiso 1 1 calc GR . . . .
H27C H 0.920645 0.185819 0.235208 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.63936(17) 0.5739(2) 0.12735(12) 0.0206(6) Uani 1 1 d . . . . .
H28 H 0.643883 0.607454 0.167983 0.025 Uiso 1 1 calc R . . . .
C29 C 0.54403(18) 0.5334(2) 0.10113(13) 0.0281(7) Uani 1 1 d . . . . .
H29A H 0.532714 0.508840 0.058273 0.042 Uiso 1 1 calc GR . . . .
H29B H 0.501853 0.587873 0.100826 0.042 Uiso 1 1 calc GR . . . .
H29C H 0.536357 0.477483 0.127482 0.042 Uiso 1 1 calc GR . . . .
C30 C 0.6499(2) 0.6596(2) 0.08387(13) 0.0336(8) Uani 1 1 d . . . . .
H30A H 0.707791 0.692999 0.102842 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.601941 0.709369 0.077959 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.646771 0.630984 0.043178 0.050 Uiso 1 1 calc GR . . . .
C31 C 0.83315(19) 0.5333(2) 0.13905(13) 0.0258(7) Uani 1 1 d . . . . .
H31 H 0.811935 0.567655 0.097261 0.031 Uiso 1 1 calc R . . . .
C32 C 0.87029(19) 0.6185(3) 0.18678(13) 0.0322(8) Uani 1 1 d . . . . .
H32A H 0.822876 0.667614 0.184243 0.048 Uiso 1 1 calc GR . . . .
H32B H 0.919340 0.652615 0.177495 0.048 Uiso 1 1 calc GR . . . .
H32C H 0.892392 0.589663 0.229096 0.048 Uiso 1 1 calc GR . . . .
C33 C 0.9088(2) 0.4636(3) 0.13679(15) 0.0363(8) Uani 1 1 d . . . . .
H33A H 0.934952 0.430198 0.177509 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.954664 0.503649 0.127232 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.885230 0.412128 0.104191 0.054 Uiso 1 1 calc GR . . . .
C34 C 0.69758(18) 0.3680(2) 0.08494(11) 0.0212(6) Uani 1 1 d . . . . .
H34 H 0.747620 0.317750 0.097164 0.025 Uiso 1 1 calc R . . . .
C35 C 0.6938(2) 0.4082(3) 0.01965(12) 0.0296(7) Uani 1 1 d . . . . .
H35A H 0.646968 0.459847 0.005571 0.044 Uiso 1 1 calc GR . . . .
H35B H 0.680485 0.351993 -0.010426 0.044 Uiso 1 1 calc GR . . . .
H35C H 0.751504 0.438197 0.022532 0.044 Uiso 1 1 calc GR . . . .
C36 C 0.61255(18) 0.3060(2) 0.07787(13) 0.0276(7) Uani 1 1 d . . . . .
H36A H 0.607816 0.293268 0.119376 0.041 Uiso 1 1 calc GR . . . .
H36B H 0.615576 0.241169 0.057425 0.041 Uiso 1 1 calc GR . . . .
H36C H 0.560147 0.344126 0.052312 0.041 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
Sm1 Cl1 2.5817(7) . ?
Sm1 N1 2.295(2) . ?
Sm1 N2 2.316(2) . ?
Sm1 C1 2.982(3) . ?
Si1 N1 1.730(2) . ?
Si1 C1 1.938(2) . ?
Si1 C4 1.904(3) . ?
Si1 C7 1.898(3) . ?
Si2 N1 1.747(2) . ?
Si2 C10 1.901(3) . ?
Si2 C13 1.913(3) . ?
Si2 C16 1.905(3) . ?
Si3 N2 1.741(2) . ?
Si3 C19 1.922(3) . ?
Si3 C22 1.899(3) . ?
Si3 C25 1.906(3) . ?
Si4 N2 1.733(2) . ?
Si4 C28 1.930(3) . ?
Si4 C31 1.905(3) . ?
Si4 C34 1.900(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.540(4) . ?
C1 C3 1.544(4) . ?
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 H4 1.0000 . ?
C4 C5 1.532(4) . ?
C4 C6 1.543(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.543(4) . ?
C7 C9 1.531(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.542(3) . ?
C10 C12 1.539(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.533(4) . ?
C13 C15 1.533(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.548(4) . ?
C16 C18 1.540(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.538(4) . ?
C19 C21 1.537(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.543(4) . ?
C22 C24 1.539(4) . ?
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 H25 1.0000 . ?
C25 C26 1.532(4) . ?
C25 C27 1.540(4) . ?
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 H28 1.0000 . ?
C28 C29 1.528(4) . ?
C28 C30 1.542(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.533(4) . ?
C31 C33 1.526(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.550(3) . ?
C34 C36 1.540(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
Cl1 Sm1 C1 113.80(5) . . ?
N1 Sm1 Cl1 111.33(5) . . ?
N1 Sm1 N2 128.26(7) . . ?
N1 Sm1 C1 65.00(7) . . ?
N2 Sm1 Cl1 117.11(5) . . ?
N2 Sm1 C1 108.29(7) . . ?
N1 Si1 C1 104.06(11) . . ?
N1 Si1 C4 114.96(11) . . ?
N1 Si1 C7 109.77(12) . . ?
C4 Si1 C1 109.18(12) . . ?
C7 Si1 C1 108.77(11) . . ?
C7 Si1 C4 109.83(12) . . ?
N1 Si2 C10 109.50(11) . . ?
N1 Si2 C13 103.66(11) . . ?
N1 Si2 C16 115.95(12) . . ?
C10 Si2 C13 108.35(12) . . ?
C10 Si2 C16 109.35(12) . . ?
C16 Si2 C13 109.71(12) . . ?
N2 Si3 C19 102.06(11) . . ?
N2 Si3 C22 109.57(12) . . ?
N2 Si3 C25 116.41(11) . . ?
C22 Si3 C19 107.15(12) . . ?
C22 Si3 C25 111.12(13) . . ?
C25 Si3 C19 109.81(13) . . ?
N2 Si4 C28 106.12(11) . . ?
N2 Si4 C31 115.46(12) . . ?
N2 Si4 C34 115.28(12) . . ?
C31 Si4 C28 105.19(13) . . ?
C34 Si4 C28 109.04(12) . . ?
C34 Si4 C31 105.21(12) . . ?
Si1 N1 Sm1 109.41(10) . . ?
Si1 N1 Si2 129.91(12) . . ?
Si2 N1 Sm1 120.45(11) . . ?
Si3 N2 Sm1 111.82(10) . . ?
Si4 N2 Sm1 114.57(11) . . ?
Si4 N2 Si3 132.18(13) . . ?
Sm1 C1 H1 48.4 . . ?
Si1 C1 Sm1 81.31(9) . . ?
Si1 C1 H1 106.8 . . ?
C2 C1 Sm1 80.33(16) . . ?
C2 C1 Si1 112.96(17) . . ?
C2 C1 H1 106.8 . . ?
C2 C1 C3 108.1(2) . . ?
C3 C1 Sm1 154.93(18) . . ?
C3 C1 Si1 114.84(18) . . ?
C3 C1 H1 106.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4 105.9 . . ?
C5 C4 Si1 115.8(2) . . ?
C5 C4 H4 105.9 . . ?
C5 C4 C6 107.5(2) . . ?
C6 C4 Si1 114.98(18) . . ?
C6 C4 H4 105.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7 104.8 . . ?
C8 C7 Si1 111.70(18) . . ?
C8 C7 H7 104.8 . . ?
C9 C7 Si1 119.3(2) . . ?
C9 C7 H7 104.8 . . ?
C9 C7 C8 110.1(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10 105.4 . . ?
C11 C10 Si2 114.9(2) . . ?
C11 C10 H10 105.4 . . ?
C12 C10 Si2 116.84(18) . . ?
C12 C10 H10 105.4 . . ?
C12 C10 C11 107.8(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13 104.4 . . ?
C14 C13 Si2 113.0(2) . . ?
C14 C13 H13 104.4 . . ?
C15 C13 Si2 119.44(19) . . ?
C15 C13 H13 104.4 . . ?
C15 C13 C14 109.4(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16 106.7 . . ?
C17 C16 Si2 113.3(2) . . ?
C17 C16 H16 106.7 . . ?
C18 C16 Si2 114.40(18) . . ?
C18 C16 H16 106.7 . . ?
C18 C16 C17 108.4(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19 104.8 . . ?
C20 C19 Si3 111.37(18) . . ?
C20 C19 H19 104.8 . . ?
C21 C19 Si3 120.63(19) . . ?
C21 C19 H19 104.8 . . ?
C21 C19 C20 108.9(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22 104.9 . . ?
C23 C22 Si3 114.56(18) . . ?
C23 C22 H22 104.9 . . ?
C24 C22 Si3 117.2(2) . . ?
C24 C22 H22 104.9 . . ?
C24 C22 C23 109.0(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25 106.5 . . ?
C26 C25 Si3 115.03(19) . . ?
C26 C25 H25 106.5 . . ?
C26 C25 C27 109.1(3) . . ?
C27 C25 Si3 112.7(2) . . ?
C27 C25 H25 106.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28 105.8 . . ?
C29 C28 Si4 114.2(2) . . ?
C29 C28 H28 105.8 . . ?
C29 C28 C30 108.1(2) . . ?
C30 C28 Si4 116.31(19) . . ?
C30 C28 H28 105.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31 105.3 . . ?
C32 C31 Si4 113.04(19) . . ?
C32 C31 H31 105.3 . . ?
C33 C31 Si4 116.8(2) . . ?
C33 C31 H31 105.3 . . ?
C33 C31 C32 109.9(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34 105.5 . . ?
C35 C34 Si4 112.7(2) . . ?
C35 C34 H34 105.5 . . ?
C36 C34 Si4 117.70(18) . . ?
C36 C34 H34 105.5 . . ?
C36 C34 C35 109.0(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'From fomblin on a microscope slide.'
_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 1.145
_oxdiff_exptl_absorpt_empirical_full_min 0.847
####################################################################### 
# 
# 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_2-Br
_database_code_depnum_ccdc_archive 'CCDC 1833622'
_audit_update_record             
;
2018-03-29 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;

_manchester_internal_coll_name   odpm74
_manchester_internal_coll_client CAPG
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 12.5
_manchester_internal_coll_frame_width 0.8
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   CAPG
_manchester_internal_coll_date   29/9/16
_manchester_internal_process_user CAPG
_manchester_internal_process_date 27/3/18
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 27/3/18
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 27/3/18
_manchester_internal_validation_user CAPG
_manchester_internal_validation_date 28/3/18
_manchester_internal_archive_date 28/3/18

_refine_special_details          
;
Positional disorder was located at iPr groups C22-C24, and C25-C27. For 
C22-C24, only C22 and C24 needed to be modelled as two components, which were 
then refined competetively, converging at a ratio of 0.71(1)0.29(1). For 
C25-C27, the whole group was modelled over two positions and refined 
competetively, converging at a ratio of 0.518(6):0.482(6). Similarity 
restraints (SIMU) were applied to every atom in the SiiPr3 group. 

Additionally, equivalent Si-C and C-C distances in the whole structure were 
refined to be approximately equal (SADI), and enhanced rigid bond restraints 
(RIGU) were applied globally.
;


_audit_creation_date             2018-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H84 Br N2 Si4 Sm'
_chemical_formula_sum            'C36 H84 Br N2 Si4 Sm'
_chemical_formula_weight         887.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         Sm(N(SiC9H21)2)2Br
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.6319(9)
_cell_length_b                   20.1603(11)
_cell_length_c                   21.9662(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9136.7(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7912
_cell_measurement_temperature    150.01(1)
_cell_measurement_theta_max      25.7600
_cell_measurement_theta_min      2.8970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.289
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -19 23 0.2256
-25 -2 17 0.4308
-3 18 -23 0.0746
-23 16 -11 0.1928
-9 -12 -27 0.0856
28 -10 1 0.0957
9 -7 -28 0.0696
-16 -23 -6 0.2082
-3 27 8 0.1683
9 27 1 0.0965
18 22 -6 0.0777
2 -23 -18 0.0747
25 2 -15 0.0508
11 12 25 0.1541
-25 -11 -12 0.2065

_exptl_crystal_preparation       'By Benjamin Reant and CAPG.'
_exptl_crystal_recrystallization_method 'From hexane.'
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.259
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
4.5007 -18.5118 22.9939 0.2720 -0.9185 -0.2855
-24.5053 -1.5034 17.0118 -0.0663 -0.0480 -1.0049
-3.0004 18.0116 -22.9947 -0.2625 0.8868 0.3288
-22.5044 15.5093 -10.9867 -0.2539 0.8682 -0.4513
-8.9986 -11.9897 -27.0137 0.7717 0.6524 0.1136
27.5054 -9.5054 0.9859 0.1706 -0.6122 0.7772
9.0041 -6.9912 -28.0162 0.5472 0.4552 0.6849
-15.5002 -23.4983 -6.0126 0.8942 0.0651 -0.4472
-3.0034 27.0006 8.0210 -0.9515 0.2378 -0.1269
8.9991 27.0016 1.0152 -0.9127 0.2173 0.3422
18.0016 22.0025 -5.9930 -0.7016 0.1738 0.7050
2.0036 -22.9960 -18.0213 0.9580 0.0876 0.2664
25.0052 2.0026 -15.0110 0.0223 -0.0033 0.9902
10.9991 11.9902 25.0125 -0.7545 -0.6349 -0.0224
-24.5024 -11.4933 -12.0040 0.6285 0.5363 -0.5838

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32776
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.404
_diffrn_ambient_temperature      150.01(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1636
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 101.40   0.80   12.50    --   11.54 178.00 120.00   83
  2  ω    -79.00  11.40   0.80   12.50    --  -12.00 -57.00-120.00  113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0043460000
_diffrn_orient_matrix_UB_12      -0.0318670000
_diffrn_orient_matrix_UB_13      -0.0129763000
_diffrn_orient_matrix_UB_21      -0.0163630000
_diffrn_orient_matrix_UB_22      0.0144471000
_diffrn_orient_matrix_UB_23      -0.0251130000
_diffrn_orient_matrix_UB_31      0.0299499000
_diffrn_orient_matrix_UB_32      0.0032782000
_diffrn_orient_matrix_UB_33      -0.0156382000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5518
_reflns_number_total             8310
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_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         0.698
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.105
_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     467
_refine_ls_number_reflns         8310
_refine_ls_number_restraints     914
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+3.7975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1063

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C26B-C25B \\sim C27B-C25B \\sim C26A-C25A \\sim C27A-C25A \\sim C20-C19 \\sim
C21-C19 \\sim C32-C31 ~
 C33-C31 \\sim C29-C28 \\sim C30-C28 \\sim C35-C34 \\sim C36-C34 \\sim C2-C1
\\sim C3-C1 \\sim C9-C7 \\sim C8-
 C7 \\sim C5-C4 \\sim C6-C4 \\sim C23-C22A \\sim C24A-C22A \\sim C14-C13 \\sim
C15-C13 \\sim C12-C10 \\sim C11-
 C10 \\sim C17-C16 \\sim C18-C16
 with sigma of 0.008
 Si3-C22A \\sim Si3-C22B \\sim Si3-C25A \\sim Si3-C25B \\sim Si3-C19 \\sim
Si4-C31 \\sim Si4-C34 \\sim Si2-
 C10 \\sim Si2-C16 \\sim Si2-C13 \\sim Si1-C1 \\sim Si1-C7 \\sim Si1-C4 \\sim
Si4-C28
 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
Si3 \\sim C19 \\sim C20 \\sim C21 \\sim C23 \\sim C25A \\sim C27A \\sim C26A
\\sim C22B \\sim C24B \\sim C22A \\sim C24A \\sim C25B \\sim C26B \\sim C27B:
within 2A with sigma of 0.008 and sigma for terminal atoms of 0.008
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27B)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(C25A)=Sof(H25A)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C26A)=
 Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C22A)=Sof(H22A)=Sof(C24A)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C22B)=Sof(H22B)=Sof(C24B)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16), C19(H19), C28(H28),
 C31(H31), C34(H34), C25A(H25A), C22B(H22B), C22A(H22A), C25B(H25B)
6.b Me refined with riding coordinates:
 C27A(H27A,H27B,H27C), C26A(H26A,H26B,H26C), C26B(H26D,H26E,H26F), C27B(H27D,
 H27E,H27F)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23D,H23E,H23F), C23(H23A,H23B,
 H23C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C24B(H24A,H24B,H24C),
 C24A(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.30532(2) 0.34297(2) 0.61487(2) 0.03782(10) Uani 1 1 d . U . . .
Br1 Br 0.23637(3) 0.25878(3) 0.68854(3) 0.06024(19) Uani 1 1 d . U . . .
Si1 Si 0.27916(6) 0.32993(7) 0.46279(6) 0.0333(3) Uani 1 1 d D U . . .
Si2 Si 0.17933(6) 0.41966(7) 0.52867(6) 0.0335(3) Uani 1 1 d D U . . .
Si3 Si 0.38571(7) 0.46571(8) 0.68844(7) 0.0437(4) Uani 1 1 d D U . . .
Si4 Si 0.46269(6) 0.33086(7) 0.66971(6) 0.0360(4) Uani 1 1 d D U . . .
N1 N 0.24908(16) 0.37013(19) 0.52731(16) 0.0285(9) Uani 1 1 d . U . . .
N2 N 0.39759(17) 0.3857(2) 0.66145(17) 0.0323(9) Uani 1 1 d . U . . .
C1 C 0.3383(2) 0.2669(2) 0.4974(2) 0.0413(13) Uani 1 1 d D U . . .
H1 H 0.363912 0.292211 0.528320 0.050 Uiso 1 1 calc R . . . .
C2 C 0.3027(3) 0.2122(3) 0.5334(2) 0.0542(15) Uani 1 1 d D U . . .
H2A H 0.273324 0.232632 0.563039 0.081 Uiso 1 1 calc GR . . . .
H2B H 0.334446 0.184576 0.554872 0.081 Uiso 1 1 calc GR . . . .
H2C H 0.277665 0.184514 0.505239 0.081 Uiso 1 1 calc GR . . . .
C3 C 0.3890(3) 0.2345(3) 0.4552(2) 0.0652(18) Uani 1 1 d D U . . .
H3A H 0.366726 0.209675 0.423003 0.098 Uiso 1 1 calc GR . . . .
H3B H 0.416209 0.204213 0.478883 0.098 Uiso 1 1 calc GR . . . .
H3C H 0.416086 0.269028 0.436822 0.098 Uiso 1 1 calc GR . . . .
C4 C 0.3260(2) 0.3879(2) 0.41050(19) 0.0457(14) Uani 1 1 d D U . . .
H4 H 0.295882 0.425627 0.401691 0.055 Uiso 1 1 calc R . . . .
C5 C 0.3844(2) 0.4190(3) 0.4435(3) 0.0631(17) Uani 1 1 d D U . . .
H5A H 0.370450 0.436365 0.483027 0.095 Uiso 1 1 calc GR . . . .
H5B H 0.402048 0.455165 0.418768 0.095 Uiso 1 1 calc GR . . . .
H5C H 0.417814 0.385098 0.449641 0.095 Uiso 1 1 calc GR . . . .
C6 C 0.3476(3) 0.3616(3) 0.3479(2) 0.0674(19) Uani 1 1 d D U . . .
H6A H 0.378912 0.325624 0.353556 0.101 Uiso 1 1 calc GR . . . .
H6B H 0.367756 0.397595 0.324663 0.101 Uiso 1 1 calc GR . . . .
H6C H 0.309763 0.344893 0.325687 0.101 Uiso 1 1 calc GR . . . .
C7 C 0.2159(2) 0.2832(2) 0.4157(2) 0.0439(13) Uani 1 1 d D U . . .
H7 H 0.182941 0.266490 0.445357 0.053 Uiso 1 1 calc R . . . .
C8 C 0.1785(3) 0.3274(3) 0.3702(2) 0.0562(16) Uani 1 1 d D U . . .
H8A H 0.160919 0.366017 0.391697 0.084 Uiso 1 1 calc GR . . . .
H8B H 0.142937 0.301929 0.352165 0.084 Uiso 1 1 calc GR . . . .
H8C H 0.208017 0.342293 0.338062 0.084 Uiso 1 1 calc GR . . . .
C9 C 0.2400(3) 0.2219(3) 0.3807(3) 0.0691(19) Uani 1 1 d D U . . .
H9A H 0.274621 0.235068 0.352626 0.104 Uiso 1 1 calc GR . . . .
H9B H 0.204064 0.202545 0.357616 0.104 Uiso 1 1 calc GR . . . .
H9C H 0.256789 0.189092 0.409605 0.104 Uiso 1 1 calc GR . . . .
C10 C 0.1761(2) 0.4630(2) 0.60642(18) 0.0392(13) Uani 1 1 d D U . . .
H10 H 0.221964 0.473701 0.617225 0.047 Uiso 1 1 calc R . . . .
C11 C 0.1500(3) 0.4194(3) 0.6587(2) 0.0599(16) Uani 1 1 d D U . . .
H11A H 0.103672 0.411120 0.652479 0.090 Uiso 1 1 calc GR . . . .
H11B H 0.156424 0.442302 0.697576 0.090 Uiso 1 1 calc GR . . . .
H11C H 0.173379 0.377085 0.659216 0.090 Uiso 1 1 calc GR . . . .
C12 C 0.1390(3) 0.5292(3) 0.6083(3) 0.0686(19) Uani 1 1 d D U . . .
H12A H 0.158999 0.560579 0.579854 0.103 Uiso 1 1 calc GR . . . .
H12B H 0.140792 0.547512 0.649650 0.103 Uiso 1 1 calc GR . . . .
H12C H 0.093750 0.521804 0.596747 0.103 Uiso 1 1 calc GR . . . .
C13 C 0.1859(2) 0.4849(2) 0.4662(2) 0.0463(14) Uani 1 1 d D U . . .
H13 H 0.196738 0.459853 0.428279 0.056 Uiso 1 1 calc R . . . .
C14 C 0.2431(2) 0.5327(3) 0.4763(3) 0.0613(17) Uani 1 1 d D U . . .
H14A H 0.233747 0.561575 0.511160 0.092 Uiso 1 1 calc GR . . . .
H14B H 0.249379 0.559921 0.439816 0.092 Uiso 1 1 calc GR . . . .
H14C H 0.282549 0.507166 0.484457 0.092 Uiso 1 1 calc GR . . . .
C15 C 0.1251(3) 0.5258(3) 0.4506(3) 0.071(2) Uani 1 1 d D U . . .
H15A H 0.090641 0.496054 0.436511 0.106 Uiso 1 1 calc GR . . . .
H15B H 0.135478 0.557744 0.418382 0.106 Uiso 1 1 calc GR . . . .
H15C H 0.110367 0.549696 0.486917 0.106 Uiso 1 1 calc GR . . . .
C16 C 0.10253(18) 0.3681(2) 0.5171(2) 0.0456(14) Uani 1 1 d D U . . .
H16 H 0.101139 0.356970 0.472808 0.055 Uiso 1 1 calc R . . . .
C17 C 0.1029(2) 0.3015(3) 0.5509(3) 0.0589(16) Uani 1 1 d D U . . .
H17A H 0.144656 0.279466 0.544645 0.088 Uiso 1 1 calc GR . . . .
H17B H 0.067978 0.273361 0.535183 0.088 Uiso 1 1 calc GR . . . .
H17C H 0.096183 0.309249 0.594522 0.088 Uiso 1 1 calc GR . . . .
C18 C 0.0385(2) 0.4050(3) 0.5310(3) 0.0648(18) Uani 1 1 d D U . . .
H18A H 0.036571 0.415831 0.574425 0.097 Uiso 1 1 calc GR . . . .
H18B H 0.001712 0.376590 0.520215 0.097 Uiso 1 1 calc GR . . . .
H18C H 0.036670 0.445981 0.507030 0.097 Uiso 1 1 calc GR . . . .
C19 C 0.3037(2) 0.4628(3) 0.7288(3) 0.0641(15) Uani 1 1 d D U . . .
H19 H 0.273571 0.445330 0.696935 0.077 Uiso 1 1 calc R . . . .
C20 C 0.2982(3) 0.4117(3) 0.7805(3) 0.0729(18) Uani 1 1 d D U . . .
H20A H 0.315551 0.369049 0.766642 0.109 Uiso 1 1 calc GR . . . .
H20B H 0.252642 0.406409 0.791954 0.109 Uiso 1 1 calc GR . . . .
H20C H 0.323089 0.427168 0.815758 0.109 Uiso 1 1 calc GR . . . .
C21 C 0.2720(3) 0.5281(4) 0.7485(4) 0.120(3) Uani 1 1 d D U . . .
H21A H 0.278956 0.534885 0.792145 0.179 Uiso 1 1 calc GR . . . .
H21B H 0.225352 0.526236 0.740089 0.179 Uiso 1 1 calc GR . . . .
H21C H 0.291333 0.564919 0.725716 0.179 Uiso 1 1 calc GR . . . .
C23 C 0.4305(3) 0.5208(3) 0.5761(3) 0.0828(19) Uani 1 1 d D U . . .
H23D H 0.455035 0.560159 0.588491 0.124 Uiso 0.702(11) 1 calc GR . P A 2
H23E H 0.418435 0.524742 0.533089 0.124 Uiso 0.702(11) 1 calc GR . P A 2
H23F H 0.457317 0.481148 0.581804 0.124 Uiso 0.702(11) 1 calc GR . P A 2
H23A H 0.472057 0.534182 0.593866 0.124 Uiso 0.298(11) 1 calc GR . P A 1
H23B H 0.419941 0.550135 0.541932 0.124 Uiso 0.298(11) 1 calc GR . P A 1
H23C H 0.433588 0.474957 0.561498 0.124 Uiso 0.298(11) 1 calc GR . P A 1
C28 C 0.4299(2) 0.24415(19) 0.6507(2) 0.0410(13) Uani 1 1 d D U . . .
H28 H 0.393404 0.251627 0.621523 0.049 Uiso 1 1 calc R . . . .
C29 C 0.3999(3) 0.2066(3) 0.7051(2) 0.0592(16) Uani 1 1 d D U . . .
H29A H 0.434444 0.191200 0.732213 0.089 Uiso 1 1 calc GR . . . .
H29B H 0.375163 0.168442 0.690126 0.089 Uiso 1 1 calc GR . . . .
H29C H 0.370891 0.236423 0.727528 0.089 Uiso 1 1 calc GR . . . .
C30 C 0.4765(3) 0.1957(3) 0.6181(3) 0.0644(17) Uani 1 1 d D U . . .
H30A H 0.494710 0.217173 0.581938 0.097 Uiso 1 1 calc GR . . . .
H30B H 0.452745 0.155749 0.605941 0.097 Uiso 1 1 calc GR . . . .
H30C H 0.511740 0.183358 0.645882 0.097 Uiso 1 1 calc GR . . . .
C31 C 0.5023(2) 0.3289(3) 0.74835(18) 0.0451(14) Uani 1 1 d D U . . .
H31 H 0.522062 0.373786 0.754056 0.054 Uiso 1 1 calc R . . . .
C32 C 0.4579(3) 0.3184(4) 0.8036(2) 0.0673(19) Uani 1 1 d D U . . .
H32A H 0.416587 0.341141 0.796817 0.101 Uiso 1 1 calc GR . . . .
H32B H 0.478797 0.336462 0.840120 0.101 Uiso 1 1 calc GR . . . .
H32C H 0.450081 0.270837 0.809254 0.101 Uiso 1 1 calc GR . . . .
C33 C 0.5593(2) 0.2793(3) 0.7519(3) 0.0616(17) Uani 1 1 d D U . . .
H33A H 0.543736 0.234710 0.741825 0.092 Uiso 1 1 calc GR . . . .
H33B H 0.577141 0.279306 0.793285 0.092 Uiso 1 1 calc GR . . . .
H33C H 0.593077 0.292426 0.723009 0.092 Uiso 1 1 calc GR . . . .
C34 C 0.5325(2) 0.3436(3) 0.6139(2) 0.0616(17) Uani 1 1 d D U . . .
H34 H 0.558711 0.301994 0.616467 0.074 Uiso 1 1 calc R . . . .
C35 C 0.5801(3) 0.3995(3) 0.6285(3) 0.091(2) Uani 1 1 d D U . . .
H35A H 0.560104 0.442328 0.618901 0.136 Uiso 1 1 calc GR . . . .
H35B H 0.619509 0.393894 0.604118 0.136 Uiso 1 1 calc GR . . . .
H35C H 0.591253 0.398102 0.671856 0.136 Uiso 1 1 calc GR . . . .
C36 C 0.5106(3) 0.3478(4) 0.5473(2) 0.075(2) Uani 1 1 d D U . . .
H36A H 0.482035 0.310287 0.538030 0.113 Uiso 1 1 calc GR . . . .
H36B H 0.548641 0.346272 0.520617 0.113 Uiso 1 1 calc GR . . . .
H36C H 0.487163 0.389440 0.540710 0.113 Uiso 1 1 calc GR . . . .
C25A C 0.4438(4) 0.4972(7) 0.7502(4) 0.066(2) Uani 0.518(6) 1 d D U P A 1
H25A H 0.453911 0.457419 0.775708 0.079 Uiso 0.518(6) 1 calc R . P A 1
C27A C 0.5098(5) 0.5221(7) 0.7271(6) 0.078(3) Uani 0.518(6) 1 d D U P A 1
H27A H 0.527639 0.490237 0.697885 0.118 Uiso 0.518(6) 1 calc R . P A 1
H27B H 0.504240 0.565238 0.707183 0.118 Uiso 0.518(6) 1 calc R . P A 1
H27C H 0.539650 0.526797 0.761560 0.118 Uiso 0.518(6) 1 calc R . P A 1
C26A C 0.4203(4) 0.5504(6) 0.7953(5) 0.075(2) Uani 0.518(6) 1 d D U P A 1
H26A H 0.378078 0.537432 0.811910 0.113 Uiso 0.518(6) 1 calc R . P A 1
H26B H 0.451690 0.554577 0.828635 0.113 Uiso 0.518(6) 1 calc R . P A 1
H26C H 0.416280 0.593018 0.774258 0.113 Uiso 0.518(6) 1 calc R . P A 1
C22B C 0.3816(14) 0.5252(12) 0.6206(9) 0.070(2) Uani 0.298(11) 1 d D U P A 1
H22B H 0.339138 0.517601 0.599688 0.085 Uiso 0.298(11) 1 calc R . P A 1
C24B C 0.3840(13) 0.6068(11) 0.6421(11) 0.078(3) Uani 0.298(11) 1 d . U P A 1
H24A H 0.342262 0.619297 0.660010 0.117 Uiso 0.298(11) 1 calc GR . P A 1
H24B H 0.392565 0.634530 0.606345 0.117 Uiso 0.298(11) 1 calc GR . P A 1
H24C H 0.418508 0.613130 0.672135 0.117 Uiso 0.298(11) 1 calc GR . P A 1
C22A C 0.3690(4) 0.5150(5) 0.6151(3) 0.069(2) Uani 0.702(11) 1 d D U P A 2
H22A H 0.338489 0.486895 0.590829 0.082 Uiso 0.702(11) 1 calc R . P A 2
C24A C 0.3366(5) 0.5836(4) 0.6189(5) 0.081(2) Uani 0.702(11) 1 d D U P A 2
H24D H 0.290398 0.578226 0.628009 0.121 Uiso 0.702(11) 1 calc GR . P A 2
H24E H 0.341590 0.606710 0.579922 0.121 Uiso 0.702(11) 1 calc GR . P A 2
H24F H 0.357187 0.609673 0.651236 0.121 Uiso 0.702(11) 1 calc GR . P A 2
C25B C 0.4564(5) 0.5050(6) 0.7313(5) 0.067(2) Uani 0.482(6) 1 d D U P A 2
H25B H 0.497016 0.484442 0.715043 0.080 Uiso 0.482(6) 1 calc R . P A 2
C26B C 0.4535(6) 0.4885(7) 0.7995(5) 0.071(3) Uani 0.482(6) 1 d D U P A 2
H26D H 0.449320 0.440380 0.804782 0.107 Uiso 0.482(6) 1 calc R . P A 2
H26E H 0.493218 0.503847 0.819436 0.107 Uiso 0.482(6) 1 calc R . P A 2
H26F H 0.415953 0.510614 0.817840 0.107 Uiso 0.482(6) 1 calc R . P A 2
C27B C 0.4630(7) 0.5805(6) 0.7225(6) 0.078(2) Uani 0.482(6) 1 d D U P A 2
H27D H 0.464836 0.590693 0.678941 0.117 Uiso 0.482(6) 1 calc R . P A 2
H27E H 0.425466 0.602781 0.740725 0.117 Uiso 0.482(6) 1 calc R . P A 2
H27F H 0.502731 0.596014 0.742321 0.117 Uiso 0.482(6) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 Br1 2.7428(6) . ?
Sm1 N1 2.312(4) . ?
Sm1 N2 2.327(4) . ?
Si1 N1 1.747(4) . ?
Si1 C1 1.919(4) . ?
Si1 C4 1.903(4) . ?
Si1 C7 1.915(4) . ?
Si2 N1 1.752(4) . ?
Si2 C10 1.919(4) . ?
Si2 C13 1.906(4) . ?
Si2 C16 1.912(4) . ?
Si3 N2 1.736(4) . ?
Si3 C19 1.912(4) . ?
Si3 C25A 1.917(6) . ?
Si3 C22B 1.916(6) . ?
Si3 C22A 1.925(5) . ?
Si3 C25B 1.909(6) . ?
Si4 N2 1.749(4) . ?
Si4 C28 1.920(4) . ?
Si4 C31 1.911(4) . ?
Si4 C34 1.909(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.545(5) . ?
C1 C3 1.542(4) . ?
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 H4 1.0000 . ?
C4 C5 1.539(5) . ?
C4 C6 1.540(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.544(5) . ?
C7 C9 1.537(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.543(5) . ?
C10 C12 1.539(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.539(5) . ?
C13 C15 1.541(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.533(5) . ?
C16 C18 1.546(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.537(5) . ?
C19 C21 1.531(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22B 1.41(2) . ?
C23 C22A 1.536(6) . ?
C28 H28 1.0000 . ?
C28 C29 1.545(5) . ?
C28 C30 1.547(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.536(5) . ?
C31 C33 1.545(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.529(5) . ?
C34 C36 1.533(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C25A H25A 1.0000 . ?
C25A C27A 1.538(6) . ?
C25A C26A 1.540(6) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C22B H22B 1.0000 . ?
C22B C24B 1.71(3) . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C22A H22A 1.0000 . ?
C22A C24A 1.538(6) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25B H25B 1.0000 . ?
C25B C26B 1.536(6) . ?
C25B C27B 1.540(6) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 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
N1 Sm1 Br1 112.15(9) . . ?
N1 Sm1 N2 133.55(13) . . ?
N2 Sm1 Br1 113.20(9) . . ?
N1 Si1 C1 102.23(19) . . ?
N1 Si1 C4 112.6(2) . . ?
N1 Si1 C7 115.2(2) . . ?
C4 Si1 C1 108.8(2) . . ?
C4 Si1 C7 108.8(2) . . ?
C7 Si1 C1 108.8(2) . . ?
N1 Si2 C10 107.66(19) . . ?
N1 Si2 C13 108.82(19) . . ?
N1 Si2 C16 111.64(19) . . ?
C13 Si2 C10 109.2(2) . . ?
C13 Si2 C16 109.8(2) . . ?
C16 Si2 C10 109.6(2) . . ?
N2 Si3 C19 104.8(2) . . ?
N2 Si3 C25A 117.4(4) . . ?
N2 Si3 C22B 108.8(9) . . ?
N2 Si3 C22A 102.7(3) . . ?
N2 Si3 C25B 116.5(5) . . ?
C19 Si3 C25A 103.6(3) . . ?
C19 Si3 C22B 109.9(8) . . ?
C19 Si3 C22A 104.2(3) . . ?
C22B Si3 C25A 111.8(11) . . ?
C25B Si3 C19 117.4(5) . . ?
C25B Si3 C22A 109.6(5) . . ?
N2 Si4 C28 106.38(19) . . ?
N2 Si4 C31 115.8(2) . . ?
N2 Si4 C34 115.3(2) . . ?
C31 Si4 C28 109.2(2) . . ?
C34 Si4 C28 104.4(2) . . ?
C34 Si4 C31 105.1(2) . . ?
Si1 N1 Sm1 112.76(18) . . ?
Si1 N1 Si2 124.8(2) . . ?
Si2 N1 Sm1 122.22(19) . . ?
Si3 N2 Sm1 112.24(18) . . ?
Si3 N2 Si4 131.3(2) . . ?
Si4 N2 Sm1 116.1(2) . . ?
Si1 C1 H1 105.5 . . ?
C2 C1 Si1 111.9(3) . . ?
C2 C1 H1 105.5 . . ?
C3 C1 Si1 118.3(3) . . ?
C3 C1 H1 105.5 . . ?
C3 C1 C2 109.1(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4 105.6 . . ?
C5 C4 Si1 111.3(3) . . ?
C5 C4 H4 105.6 . . ?
C5 C4 C6 109.5(4) . . ?
C6 C4 Si1 118.3(4) . . ?
C6 C4 H4 105.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7 106.0 . . ?
C8 C7 Si1 113.9(3) . . ?
C8 C7 H7 106.0 . . ?
C9 C7 Si1 116.4(3) . . ?
C9 C7 H7 106.0 . . ?
C9 C7 C8 107.6(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10 106.0 . . ?
C11 C10 Si2 114.5(3) . . ?
C11 C10 H10 106.0 . . ?
C12 C10 Si2 115.9(3) . . ?
C12 C10 H10 106.0 . . ?
C12 C10 C11 107.5(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13 105.5 . . ?
C14 C13 Si2 112.5(3) . . ?
C14 C13 H13 105.5 . . ?
C14 C13 C15 108.8(5) . . ?
C15 C13 Si2 118.1(3) . . ?
C15 C13 H13 105.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16 105.9 . . ?
C17 C16 Si2 114.1(3) . . ?
C17 C16 H16 105.9 . . ?
C17 C16 C18 109.3(4) . . ?
C18 C16 Si2 114.9(3) . . ?
C18 C16 H16 105.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19 103.6 . . ?
C20 C19 Si3 115.3(4) . . ?
C20 C19 H19 103.6 . . ?
C21 C19 Si3 118.9(4) . . ?
C21 C19 H19 103.6 . . ?
C21 C19 C20 109.7(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22B C23 H23A 109.5 . . ?
C22B C23 H23B 109.5 . . ?
C22B C23 H23C 109.5 . . ?
C22A C23 H23D 109.5 . . ?
C22A C23 H23E 109.5 . . ?
C22A C23 H23F 109.5 . . ?
Si4 C28 H28 105.5 . . ?
C29 C28 Si4 114.8(3) . . ?
C29 C28 H28 105.5 . . ?
C29 C28 C30 107.3(4) . . ?
C30 C28 Si4 117.2(4) . . ?
C30 C28 H28 105.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31 105.6 . . ?
C32 C31 Si4 117.6(3) . . ?
C32 C31 H31 105.6 . . ?
C32 C31 C33 108.9(4) . . ?
C33 C31 Si4 112.6(3) . . ?
C33 C31 H31 105.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34 105.0 . . ?
C35 C34 Si4 116.7(4) . . ?
C35 C34 H34 105.0 . . ?
C35 C34 C36 110.4(5) . . ?
C36 C34 Si4 113.5(4) . . ?
C36 C34 H34 105.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si3 C25A H25A 105.2 . . ?
C27A C25A Si3 115.4(7) . . ?
C27A C25A H25A 105.2 . . ?
C27A C25A C26A 105.2(9) . . ?
C26A C25A Si3 119.3(7) . . ?
C26A C25A H25A 105.2 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
Si3 C22B H22B 107.4 . . ?
C23 C22B Si3 117.9(13) . . ?
C23 C22B H22B 107.4 . . ?
C23 C22B C24B 103.4(16) . . ?
C24B C22B Si3 112.7(16) . . ?
C24B C22B H22B 107.4 . . ?
C22B C24B H24A 109.5 . . ?
C22B C24B H24B 109.5 . . ?
C22B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
Si3 C22A H22A 105.4 . . ?
C23 C22A Si3 110.9(5) . . ?
C23 C22A H22A 105.4 . . ?
C23 C22A C24A 108.7(6) . . ?
C24A C22A Si3 119.8(6) . . ?
C24A C22A H22A 105.4 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
Si3 C25B H25B 107.0 . . ?
C26B C25B Si3 111.1(7) . . ?
C26B C25B H25B 107.0 . . ?
C26B C25B C27B 109.9(10) . . ?
C27B C25B Si3 114.5(7) . . ?
C27B C25B H25B 107.0 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'From fomblin on a microscope slide.'
_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 1.877
_oxdiff_exptl_absorpt_empirical_full_min 0.475
