#\#CIF_1.1

data_s22gr31_abs

# start Validation Reply Form
_vrf_PLAT330_s22gr31_abs
;
PROBLEM: Large Aver Phenyl C-C Dist C101     --C106     .       1.46 Ang.  
RESPONSE: Phenylsilane moiety is sandwiched between two samarium cations,
resulting in increased phenyl C-C distances.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum                   'C88 H122 N4 Si Sm2'
_chemical_formula_moiety                'C88 H122 N4 Si Sm2'
_chemical_formula_weight                1564.68

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 21/n'
_symmetry_space_group_name_Hall         '-P 2yn'
_symmetry_Int_Tables_number             14
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                          13.6192(3)
_cell_length_b                          21.4581(5)
_cell_length_c                          26.8361(5)
_cell_angle_alpha                       90
_cell_angle_beta                        91.9663(17)
_cell_angle_gamma                       90
_cell_volume                            7838.0(3)
_cell_formula_units_Z                   4
_cell_measurement_temperature           120(2)
_cell_measurement_reflns_used           11887
_cell_measurement_theta_min             3.846
_cell_measurement_theta_max             73.272

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description              plate
_exptl_crystal_colour                   yellow
_exptl_crystal_size_max                 0.181
_exptl_crystal_size_mid                 0.092
_exptl_crystal_size_min                 0.022
_exptl_crystal_density_diffrn           1.326
_exptl_crystal_F_000                    3264
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
8 5 0 0.0458
-8 -5 0 0.0458
-4 -12 -1 0.0646
7 -9 -1 0.0835
4 13 1 0.0723
-8 7 1 0.0552
0 1 -17 0.0171
0 -1 17 0.005

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           11.618
_exptl_absorpt_correction_type          gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
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_correction_T_min         0.283
_exptl_absorpt_correction_T_max         0.842
_shelx_estimated_absorpt_T_min          0.228
_shelx_estimated_absorpt_T_max          0.784

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                          'micro-focus sealed X-ray tube'
_diffrn_source_type                     'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature             120(2)
_diffrn_ambient_environment             N~2~
_diffrn_radiation_wavelength            1.54184
_diffrn_radiation_type                  CuK\a
_diffrn_radiation_monochromator         mirror
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_detector_type                   EosS2
_diffrn_detector_area_resol_mean        8.0856
_diffrn_orient_matrix_type
                                'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11             -0.0076413
_diffrn_orient_matrix_ub_12             -0.0048103
_diffrn_orient_matrix_ub_13             -0.0572944
_diffrn_orient_matrix_ub_21             -0.0496025
_diffrn_orient_matrix_ub_22             -0.0641621
_diffrn_orient_matrix_ub_23             0.0043185
_diffrn_orient_matrix_ub_31             -0.1014767
_diffrn_orient_matrix_ub_32             0.0317663
_diffrn_orient_matrix_ub_33             0.0000058
_diffrn_measurement_device              'four-circle diffractometer'
_diffrn_measurement_device_type
                                       'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method              'ω scans'
_diffrn_reflns_av_R_equivalents         0.0625
_diffrn_reflns_av_unetI/netI            0.0992
_diffrn_reflns_number                   57514
_diffrn_reflns_limit_h_min              -16
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min              -24
_diffrn_reflns_limit_k_max              26
_diffrn_reflns_limit_l_min              -33
_diffrn_reflns_limit_l_max              33
_diffrn_reflns_theta_min                3.846
_diffrn_reflns_theta_max                73.356
_diffrn_reflns_theta_full               67.684
_diffrn_measured_fraction_theta_full
                                        0.999
_diffrn_measured_fraction_theta_max
                                        0.993
_diffrn_reflns_Laue_measured_fraction_full
                                        0.999
_diffrn_reflns_Laue_measured_fraction_max
                                        0.993
_diffrn_reflns_point_group_measured_fraction_full
                                        0.999
_diffrn_reflns_point_group_measured_fraction_max
                                        0.993
_reflns_Friedel_coverage                0
_reflns_number_total                    15646
_reflns_number_gt                       11628
_reflns_threshold_expression            'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection
                                    'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_cell_refinement
                                    'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction
                                    'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_solution           'Superflip (Palatinus, 2007)'
_computing_structure_refinement         'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary            iterative
_atom_sites_solution_hydrogens          geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number            2018/3
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0828P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           heteroxyz
_refine_ls_extinction_method            none
_refine_ls_number_reflns                15646
_refine_ls_number_parameters            861
_refine_ls_number_restraints            3
_refine_ls_R_factor_all                 0.0753
_refine_ls_R_factor_gt                  0.0547
_refine_ls_wR_factor_ref                0.1454
_refine_ls_wR_factor_gt                 0.1314
_refine_ls_goodness_of_fit_ref          1.017
_refine_ls_restrained_S_all             1.017
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.262
_refine_diff_density_min                -1.151
_refine_diff_density_rms                0.101

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#
_publ_section_refinement
;
The silane hydrogen atoms were modelled using a combination of a geometry 
constraint (AFIX 134: idealised tetrahedral XH3 group with H-atoms 'riding' 
on attached Si atom, X-H distance freely refined) and bond length restraints 
(DFIX).
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.44784(2) 0.73853(2) 0.12294(2) 0.03677(8) Uani 1 1 d . . . . .
Sm2 Sm 0.47693(2) 0.75974(2) 0.27677(2) 0.04502(9) Uani 1 1 d . . . . .
N1 N 0.4491(3) 0.68049(19) 0.04598(14) 0.0376(8) Uani 1 1 d . . . . .
N2 N 0.4164(3) 0.81435(19) 0.05435(14) 0.0359(8) Uani 1 1 d . . . . .
C1 C 0.4441(4) 0.6404(3) -0.04070(17) 0.0458(11) Uani 1 1 d . . . . .
H1A H 0.472861 0.603292 -0.024759 0.055 Uiso 1 1 calc R U . . .
H1B H 0.485724 0.654148 -0.067663 0.055 Uiso 1 1 calc R U . . .
H1C H 0.3783 0.630463 -0.054404 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4367(3) 0.6924(2) -0.00220(16) 0.0372(9) Uani 1 1 d . . . . .
C3 C 0.4165(3) 0.7525(2) -0.02125(16) 0.0386(10) Uani 1 1 d . . . . .
H3 H 0.408764 0.755533 -0.056488 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4064(3) 0.8088(2) 0.00532(17) 0.0365(9) Uani 1 1 d . . . . .
C5 C 0.3847(4) 0.8653(2) -0.02745(17) 0.0458(11) Uani 1 1 d . . . . .
H5A H 0.338519 0.892794 -0.010926 0.055 Uiso 1 1 calc R U . . .
H5B H 0.355786 0.851563 -0.059539 0.055 Uiso 1 1 calc R U . . .
H5C H 0.445921 0.887866 -0.032998 0.055 Uiso 1 1 calc R U . . .
C6 C 0.4079(3) 0.8757(2) 0.07571(15) 0.0351(9) Uani 1 1 d . . . . .
C7 C 0.3202(3) 0.8929(2) 0.09831(17) 0.0414(10) Uani 1 1 d . . . . .
C8 C 0.3140(4) 0.9517(3) 0.11956(18) 0.0469(11) Uani 1 1 d . . . . .
H8 H 0.254589 0.964055 0.134226 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3922(4) 0.9925(3) 0.1199(2) 0.0512(12) Uani 1 1 d . . . . .
H9 H 0.386285 1.032645 0.134313 0.061 Uiso 1 1 calc R U . . .
C10 C 0.4785(4) 0.9748(3) 0.09917(19) 0.0484(11) Uani 1 1 d . . . . .
H10 H 0.532506 1.002769 0.100229 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4891(3) 0.9164(2) 0.07645(17) 0.0405(10) Uani 1 1 d . . . . .
C12 C 0.2335(4) 0.8487(3) 0.10107(19) 0.0447(11) Uani 1 1 d . . . . .
H12 H 0.260532 0.805413 0.10199 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1747(4) 0.8575(3) 0.1484(2) 0.0529(13) Uani 1 1 d . . . . .
H13A H 0.219221 0.852795 0.17808 0.064 Uiso 1 1 calc R U . . .
H13B H 0.147058 0.900155 0.148757 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0913(4) 0.8102(4) 0.1510(2) 0.0639(16) Uani 1 1 d . . . . .
H14A H 0.118821 0.767472 0.152128 0.077 Uiso 1 1 calc R U . . .
H14B H 0.054887 0.816977 0.181851 0.077 Uiso 1 1 calc R U . . .
C15 C 0.0217(4) 0.8168(4) 0.1059(3) 0.0695(18) Uani 1 1 d . . . . .
H15A H -0.009407 0.858496 0.106144 0.083 Uiso 1 1 calc R U . . .
H15B H -0.030846 0.785076 0.107417 0.083 Uiso 1 1 calc R U . . .
C16 C 0.0770(5) 0.8086(4) 0.0579(3) 0.0696(17) Uani 1 1 d . . . . .
H16A H 0.031186 0.815631 0.029 0.084 Uiso 1 1 calc R U . . .
H16B H 0.101331 0.765211 0.05601 0.084 Uiso 1 1 calc R U . . .
C17 C 0.1638(4) 0.8533(3) 0.0546(2) 0.0540(13) Uani 1 1 d . . . . .
H17A H 0.138875 0.896546 0.05137 0.065 Uiso 1 1 calc R U . . .
H17B H 0.200756 0.843595 0.024467 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5877(3) 0.8993(3) 0.05539(19) 0.0441(10) Uani 1 1 d . . . . .
H18 H 0.579127 0.859375 0.036567 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6643(4) 0.8886(4) 0.0969(2) 0.0680(18) Uani 1 1 d . . . . .
H19A H 0.642261 0.854131 0.118358 0.082 Uiso 1 1 calc R U . . .
H19B H 0.669839 0.92659 0.117711 0.082 Uiso 1 1 calc R U . . .
C20 C 0.7661(5) 0.8725(5) 0.0773(3) 0.080(2) Uani 1 1 d . . . . .
H20A H 0.814214 0.86956 0.10569 0.096 Uiso 1 1 calc R U . . .
H20B H 0.763076 0.831392 0.060537 0.096 Uiso 1 1 calc R U . . .
C21 C 0.7993(4) 0.9207(4) 0.0414(3) 0.0721(19) Uani 1 1 d . . . . .
H21A H 0.863071 0.907848 0.028007 0.086 Uiso 1 1 calc R U . . .
H21B H 0.809283 0.960754 0.059143 0.086 Uiso 1 1 calc R U . . .
C22 C 0.7257(5) 0.9294(4) -0.0009(3) 0.078(2) Uani 1 1 d . . . . .
H22A H 0.718981 0.890217 -0.02015 0.094 Uiso 1 1 calc R U . . .
H22B H 0.748564 0.962394 -0.023475 0.094 Uiso 1 1 calc R U . . .
C23 C 0.6249(5) 0.9479(4) 0.0196(3) 0.0684(18) Uani 1 1 d . . . . .
H23A H 0.631116 0.988418 0.03707 0.082 Uiso 1 1 calc R U . . .
H23B H 0.576635 0.952909 -0.008498 0.082 Uiso 1 1 calc R U . . .
C24 C 0.4645(3) 0.6184(2) 0.06429(16) 0.0385(9) Uani 1 1 d . . . . .
C25 C 0.3873(4) 0.5748(3) 0.06569(18) 0.0437(10) Uani 1 1 d . . . . .
C26 C 0.4023(4) 0.5189(3) 0.0900(2) 0.0540(13) Uani 1 1 d . . . . .
H26 H 0.350164 0.489596 0.091146 0.065 Uiso 1 1 calc R U . . .
C27 C 0.4923(5) 0.5047(3) 0.1127(2) 0.0593(14) Uani 1 1 d . . . . .
H27 H 0.501581 0.465921 0.129228 0.071 Uiso 1 1 calc R U . . .
C28 C 0.5689(4) 0.5470(3) 0.1114(2) 0.0567(14) Uani 1 1 d . . . . .
H28 H 0.630296 0.537036 0.127321 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5571(4) 0.6043(2) 0.08709(18) 0.0435(10) Uani 1 1 d . . . . .
C30 C 0.2869(4) 0.5888(3) 0.04192(18) 0.0446(11) Uani 1 1 d . . . . .
H30 H 0.29375 0.626523 0.020399 0.054 Uiso 1 1 calc R U . . .
C31 C 0.2113(4) 0.6042(3) 0.0814(2) 0.0538(13) Uani 1 1 d . . . . .
H31A H 0.205976 0.568482 0.104446 0.065 Uiso 1 1 calc R U . . .
H31B H 0.234423 0.640709 0.101074 0.065 Uiso 1 1 calc R U . . .
C32 C 0.1101(4) 0.6184(3) 0.0579(2) 0.0609(14) Uani 1 1 d . . . . .
H32A H 0.062662 0.624821 0.084564 0.073 Uiso 1 1 calc R U . . .
H32B H 0.113376 0.657461 0.038332 0.073 Uiso 1 1 calc R U . . .
C33 C 0.0746(4) 0.5660(3) 0.0242(2) 0.0604(15) Uani 1 1 d . . . . .
H33A H 0.063863 0.5283 0.044586 0.072 Uiso 1 1 calc R U . . .
H33B H 0.010775 0.577824 0.008114 0.072 Uiso 1 1 calc R U . . .
C34 C 0.1463(4) 0.5510(3) -0.0154(2) 0.0554(13) Uani 1 1 d . . . . .
H34A H 0.151791 0.587024 -0.038222 0.067 Uiso 1 1 calc R U . . .
H34B H 0.122105 0.514859 -0.035221 0.067 Uiso 1 1 calc R U . . .
C35 C 0.2486(4) 0.5358(3) 0.0086(2) 0.0528(12) Uani 1 1 d . . . . .
H35A H 0.244037 0.497262 0.028753 0.063 Uiso 1 1 calc R U . . .
H35B H 0.295728 0.528039 -0.017964 0.063 Uiso 1 1 calc R U . . .
C36 C 0.6427(4) 0.6492(3) 0.08227(19) 0.0451(11) Uani 1 1 d . . . . .
H36 H 0.616685 0.692083 0.087878 0.054 Uiso 1 1 calc R U . . .
C37 C 0.7280(4) 0.6391(3) 0.1205(2) 0.0567(14) Uani 1 1 d . . . . .
H37A H 0.70293 0.641967 0.154581 0.068 Uiso 1 1 calc R U . . .
H37B H 0.755425 0.596758 0.116172 0.068 Uiso 1 1 calc R U . . .
C38 C 0.8090(4) 0.6872(3) 0.1143(3) 0.0646(16) Uani 1 1 d . . . . .
H38A H 0.783529 0.72917 0.122122 0.077 Uiso 1 1 calc R U . . .
H38B H 0.864314 0.678024 0.138113 0.077 Uiso 1 1 calc R U . . .
C39 C 0.8459(5) 0.6868(4) 0.0614(3) 0.080(2) Uani 1 1 d . . . . .
H39A H 0.877099 0.646066 0.054672 0.096 Uiso 1 1 calc R U . . .
H39B H 0.896271 0.719633 0.057999 0.096 Uiso 1 1 calc R U . . .
C40 C 0.7618(5) 0.6979(4) 0.0232(2) 0.0699(19) Uani 1 1 d . . . . .
H40A H 0.787065 0.696204 -0.010942 0.084 Uiso 1 1 calc R U . . .
H40B H 0.733268 0.739775 0.028295 0.084 Uiso 1 1 calc R U . . .
C41 C 0.6820(4) 0.6478(3) 0.0291(2) 0.0572(14) Uani 1 1 d . . . . .
H41A H 0.709835 0.606146 0.022282 0.069 Uiso 1 1 calc R U . . .
H41B H 0.627253 0.655357 0.004565 0.069 Uiso 1 1 calc R U . . .
N3 N 0.4035(3) 0.8288(2) 0.33857(15) 0.0436(9) Uani 1 1 d . . . . .
N4 N 0.5900(3) 0.7575(2) 0.34804(17) 0.0453(9) Uani 1 1 d . . . . .
C51 C 0.3695(4) 0.8883(3) 0.41537(19) 0.0540(13) Uani 1 1 d . . . . .
H51A H 0.404685 0.92811 0.417808 0.065 Uiso 1 1 calc R U . . .
H51B H 0.360469 0.871643 0.448891 0.065 Uiso 1 1 calc R U . . .
H51C H 0.305166 0.894875 0.398691 0.065 Uiso 1 1 calc R U . . .
C52 C 0.4286(4) 0.8424(3) 0.38547(18) 0.0446(10) Uani 1 1 d . . . . .
C53 C 0.5105(4) 0.8155(3) 0.41169(18) 0.0479(11) Uani 1 1 d . . . . .
H53 H 0.515261 0.825312 0.446212 0.057 Uiso 1 1 calc R U . . .
C54 C 0.5842(4) 0.7775(3) 0.39504(18) 0.0444(10) Uani 1 1 d . . . . .
C55 C 0.6629(4) 0.7606(3) 0.4341(2) 0.0537(13) Uani 1 1 d . . . . .
H55A H 0.64471 0.721879 0.450717 0.064 Uiso 1 1 calc R U . . .
H55B H 0.669162 0.794211 0.458714 0.064 Uiso 1 1 calc R U . . .
H55C H 0.725797 0.754893 0.417955 0.064 Uiso 1 1 calc R U . . .
C56 C 0.6686(4) 0.7159(3) 0.33581(17) 0.0461(11) Uani 1 1 d . . . . .
C57 C 0.6629(4) 0.6523(3) 0.3483(2) 0.0529(13) Uani 1 1 d . . . . .
C58 C 0.7427(5) 0.6141(3) 0.3370(3) 0.0670(17) Uani 1 1 d . . . . .
H58 H 0.740731 0.571149 0.345547 0.08 Uiso 1 1 calc R U . . .
C59 C 0.8234(6) 0.6370(4) 0.3140(3) 0.081(2) Uani 1 1 d . . . . .
H59 H 0.877535 0.610489 0.307779 0.097 Uiso 1 1 calc R U . . .
C60 C 0.8258(5) 0.6988(4) 0.2998(3) 0.0737(19) Uani 1 1 d . . . . .
H60 H 0.881213 0.714179 0.283088 0.088 Uiso 1 1 calc R U . . .
C61 C 0.7484(5) 0.7392(3) 0.3095(2) 0.0537(13) Uani 1 1 d . . . . .
C62 C 0.5741(4) 0.6247(3) 0.3730(2) 0.0555(13) Uani 1 1 d . . . . .
H62 H 0.530149 0.659762 0.38235 0.067 Uiso 1 1 calc R U . . .
C63 C 0.5160(6) 0.5818(5) 0.3380(3) 0.093(3) Uani 1 1 d . . . . .
H63A H 0.557691 0.546199 0.328456 0.112 Uiso 1 1 calc R U . . .
H63B H 0.496195 0.60472 0.307231 0.112 Uiso 1 1 calc R U . . .
C64 C 0.4241(6) 0.5574(5) 0.3634(3) 0.102(3) Uani 1 1 d . . . . .
H64A H 0.380569 0.592907 0.370975 0.122 Uiso 1 1 calc R U . . .
H64B H 0.38746 0.529057 0.340342 0.122 Uiso 1 1 calc R U . . .
C65 C 0.4514(5) 0.5233(4) 0.4107(3) 0.0711(18) Uani 1 1 d . . . . .
H65A H 0.489086 0.485371 0.402715 0.085 Uiso 1 1 calc R U . . .
H65B H 0.391002 0.510302 0.427339 0.085 Uiso 1 1 calc R U . . .
C66 C 0.5123(6) 0.5641(4) 0.4454(3) 0.076(2) Uani 1 1 d . . . . .
H66A H 0.532919 0.539835 0.475338 0.091 Uiso 1 1 calc R U . . .
H66B H 0.471957 0.599618 0.456341 0.091 Uiso 1 1 calc R U . . .
C67 C 0.6021(5) 0.5885(4) 0.4203(2) 0.0688(18) Uani 1 1 d . . . . .
H67A H 0.645138 0.553087 0.411852 0.083 Uiso 1 1 calc R U . . .
H67B H 0.639493 0.61604 0.443698 0.083 Uiso 1 1 calc R U . . .
C68 C 0.7542(4) 0.8074(3) 0.2949(2) 0.0538(13) Uani 1 1 d . . . . .
H68 H 0.685702 0.822255 0.287435 0.065 Uiso 1 1 calc R U . . .
C69 C 0.8137(5) 0.8188(4) 0.2487(2) 0.0680(18) Uani 1 1 d . . . . .
H69A H 0.786088 0.793801 0.220529 0.082 Uiso 1 1 calc R U . . .
H69B H 0.882536 0.80542 0.255219 0.082 Uiso 1 1 calc R U . . .
C70 C 0.8113(6) 0.8893(4) 0.2346(3) 0.077(2) Uani 1 1 d . . . . .
H70A H 0.851541 0.896402 0.20506 0.093 Uiso 1 1 calc R U . . .
H70B H 0.742981 0.902028 0.225935 0.093 Uiso 1 1 calc R U . . .
C71 C 0.8514(6) 0.9283(4) 0.2782(3) 0.085(2) Uani 1 1 d . . . . .
H71A H 0.845149 0.973111 0.269779 0.102 Uiso 1 1 calc R U . . .
H71B H 0.921996 0.91898 0.284153 0.102 Uiso 1 1 calc R U . . .
C72 C 0.7962(6) 0.9150(4) 0.3256(3) 0.0736(18) Uani 1 1 d . . . . .
H72A H 0.827281 0.938496 0.353758 0.088 Uiso 1 1 calc R U . . .
H72B H 0.727521 0.929715 0.321193 0.088 Uiso 1 1 calc R U . . .
C73 C 0.7962(5) 0.8460(3) 0.3382(2) 0.0594(14) Uani 1 1 d . . . . .
H73A H 0.756508 0.838993 0.36796 0.071 Uiso 1 1 calc R U . . .
H73B H 0.864228 0.832301 0.346409 0.071 Uiso 1 1 calc R U . . .
C74 C 0.3225(4) 0.8622(3) 0.31518(17) 0.0434(10) Uani 1 1 d . . . . .
C75 C 0.2290(4) 0.8343(3) 0.31186(18) 0.0476(11) Uani 1 1 d . . . . .
C76 C 0.1529(4) 0.8678(3) 0.2891(2) 0.0529(12) Uani 1 1 d . . . . .
H76 H 0.089273 0.849618 0.287025 0.063 Uiso 1 1 calc R U . . .
C77 C 0.1661(5) 0.9264(3) 0.2694(2) 0.0601(14) Uani 1 1 d . . . . .
H77 H 0.112245 0.94858 0.254583 0.072 Uiso 1 1 calc R U . . .
C78 C 0.2594(5) 0.9523(3) 0.2716(2) 0.0564(13) Uani 1 1 d . . . . .
H78 H 0.269617 0.992096 0.257068 0.068 Uiso 1 1 calc R U . . .
C79 C 0.3379(4) 0.9216(3) 0.29441(18) 0.0491(11) Uani 1 1 d . . . . .
C80 C 0.2092(4) 0.7711(3) 0.3356(2) 0.0507(12) Uani 1 1 d . . . . .
H80 H 0.274054 0.750198 0.341913 0.061 Uiso 1 1 calc R U . . .
C81 C 0.1461(5) 0.7279(3) 0.3027(2) 0.0617(15) Uani 1 1 d . . . . .
H81A H 0.17862 0.720879 0.270791 0.074 Uiso 1 1 calc R U . . .
H81B H 0.081649 0.747797 0.295236 0.074 Uiso 1 1 calc R U . . .
C82 C 0.1302(6) 0.6649(3) 0.3288(3) 0.0721(19) Uani 1 1 d . . . . .
H82A H 0.086491 0.638481 0.307415 0.087 Uiso 1 1 calc R U . . .
H82B H 0.193997 0.643227 0.333272 0.087 Uiso 1 1 calc R U . . .
C83 C 0.0850(5) 0.6737(4) 0.3790(3) 0.0720(18) Uani 1 1 d . . . . .
H83A H 0.079154 0.632705 0.395574 0.086 Uiso 1 1 calc R U . . .
H83B H 0.018131 0.691274 0.374182 0.086 Uiso 1 1 calc R U . . .
C84 C 0.1470(6) 0.7169(4) 0.4118(3) 0.0751(19) Uani 1 1 d . . . . .
H84A H 0.211624 0.697402 0.419428 0.09 Uiso 1 1 calc R U . . .
H84B H 0.114074 0.723811 0.443687 0.09 Uiso 1 1 calc R U . . .
C85 C 0.1617(6) 0.7792(4) 0.3858(2) 0.0682(17) Uani 1 1 d . . . . .
H85A H 0.097287 0.800034 0.380691 0.082 Uiso 1 1 calc R U . . .
H85B H 0.203749 0.806305 0.407421 0.082 Uiso 1 1 calc R U . . .
C86 C 0.4384(4) 0.9522(3) 0.2965(2) 0.0550(13) Uani 1 1 d . . . . .
H86 H 0.486532 0.920798 0.309977 0.066 Uiso 1 1 calc R U . . .
C87 C 0.4724(5) 0.9721(3) 0.2450(2) 0.0580(14) Uani 1 1 d . . . . .
H87A H 0.470583 0.935597 0.222348 0.07 Uiso 1 1 calc R U . . .
H87B H 0.426712 1.003879 0.230842 0.07 Uiso 1 1 calc R U . . .
C88 C 0.5768(5) 0.9988(4) 0.2479(3) 0.0704(17) Uani 1 1 d . . . . .
H88A H 0.595563 1.012569 0.21431 0.084 Uiso 1 1 calc R U . . .
H88B H 0.623399 0.965961 0.259255 0.084 Uiso 1 1 calc R U . . .
C89 C 0.5835(6) 1.0545(4) 0.2842(3) 0.083(2) Uani 1 1 d . . . . .
H89A H 0.652354 1.069165 0.2874 0.1 Uiso 1 1 calc R U . . .
H89B H 0.542586 1.08927 0.27097 0.1 Uiso 1 1 calc R U . . .
C90 C 0.5482(6) 1.0354(5) 0.3354(3) 0.093(3) Uani 1 1 d . . . . .
H90A H 0.549174 1.072008 0.357806 0.112 Uiso 1 1 calc R U . . .
H90B H 0.593035 1.003496 0.350071 0.112 Uiso 1 1 calc R U . . .
C91 C 0.4441(6) 1.0091(4) 0.3308(2) 0.076(2) Uani 1 1 d . . . . .
H91A H 0.399002 1.041759 0.317603 0.091 Uiso 1 1 calc R U . . .
H91B H 0.422325 0.997118 0.364336 0.091 Uiso 1 1 calc R U . . .
Si1 Si 0.33119(16) 0.62220(10) 0.21851(6) 0.0680(5) Uani 1 1 d D . . . .
H1D H 0.31888(19) 0.61540(11) 0.2726(4) 0.082 Uiso 1 1 calc DR U . . .
H1E H 0.3816(4) 0.5668(4) 0.19938(16) 0.082 Uiso 1 1 calc DR U . . .
H1F H 0.2340(8) 0.62837(11) 0.1931(2) 0.082 Uiso 1 1 calc DR U . . .
C101 C 0.4047(4) 0.6918(3) 0.20662(19) 0.0487(11) Uani 1 1 d . . . . .
C102 C 0.3557(4) 0.7527(3) 0.20142(18) 0.0440(11) Uani 1 1 d . . . . .
H102 H 0.28609 0.755426 0.20079 0.053 Uiso 1 1 calc R U . . .
C103 C 0.4149(4) 0.8088(3) 0.19726(18) 0.0451(11) Uani 1 1 d . . . . .
H103 H 0.383657 0.848363 0.196286 0.054 Uiso 1 1 calc R U . . .
C104 C 0.5204(4) 0.8051(3) 0.19459(17) 0.0433(10) Uani 1 1 d . . . . .
H104 H 0.558044 0.84213 0.191673 0.052 Uiso 1 1 calc R U . . .
C105 C 0.5696(4) 0.7444(3) 0.1964(2) 0.0472(11) Uani 1 1 d . . . . .
H105 H 0.638587 0.741653 0.19258 0.057 Uiso 1 1 calc R U . . .
C106 C 0.5122(4) 0.6888(3) 0.20399(18) 0.0497(12) Uani 1 1 d . . . . .
H106 H 0.544377 0.649644 0.207339 0.06 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 2.412(4) . ?
Sm1 N2 2.483(4) . ?
Sm1 C102 2.507(5) . ?
Sm1 C105 2.535(5) . ?
Sm1 C101 2.546(5) . ?
Sm1 C106 2.551(5) . ?
Sm1 C103 2.552(5) . ?
Sm1 C104 2.566(5) . ?
Sm1 C24 3.033(4) . ?
Sm2 N4 2.414(4) . ?
Sm2 N3 2.462(4) . ?
Sm2 C103 2.500(5) . ?
Sm2 C104 2.500(5) . ?
Sm2 C106 2.536(5) . ?
Sm2 C101 2.551(5) . ?
Sm2 C105 2.558(5) . ?
Sm2 C102 2.570(5) . ?
N1 C2 1.323(6) . ?
N1 C24 1.433(6) . ?
N2 C4 1.324(6) . ?
N2 C6 1.443(6) . ?
C1 C2 1.526(6) . ?
C2 C3 1.412(7) . ?
C3 C4 1.412(7) . ?
C4 C5 1.520(6) . ?
C6 C7 1.407(7) . ?
C6 C11 1.408(7) . ?
C7 C8 1.388(8) . ?
C7 C12 1.518(7) . ?
C8 C9 1.378(8) . ?
C9 C10 1.370(8) . ?
C10 C11 1.403(8) . ?
C11 C18 1.519(7) . ?
C12 C13 1.536(7) . ?
C12 C17 1.544(7) . ?
C13 C14 1.527(8) . ?
C14 C15 1.519(9) . ?
C15 C16 1.524(10) . ?
C16 C17 1.527(9) . ?
C18 C23 1.515(8) . ?
C18 C19 1.518(7) . ?
C19 C20 1.538(8) . ?
C20 C21 1.494(11) . ?
C21 C22 1.500(10) . ?
C22 C23 1.548(9) . ?
C24 C25 1.408(7) . ?
C24 C29 1.416(7) . ?
C25 C26 1.378(8) . ?
C25 C30 1.519(6) . ?
C26 C27 1.384(8) . ?
C27 C28 1.384(9) . ?
C28 C29 1.399(8) . ?
C29 C36 1.520(7) . ?
C30 C35 1.528(7) . ?
C30 C31 1.538(7) . ?
C31 C32 1.526(7) . ?
C32 C33 1.513(9) . ?
C33 C34 1.503(9) . ?
C34 C35 1.551(7) . ?
C36 C37 1.538(7) . ?
C36 C41 1.542(7) . ?
C37 C38 1.525(9) . ?
C38 C39 1.523(10) . ?
C39 C40 1.530(10) . ?
C40 C41 1.541(9) . ?
N3 C52 1.326(7) . ?
N3 C74 1.440(6) . ?
N4 C54 1.337(7) . ?
N4 C56 1.440(7) . ?
C51 C52 1.519(7) . ?
C52 C53 1.420(8) . ?
C53 C54 1.380(8) . ?
C54 C55 1.517(7) . ?
C56 C57 1.407(9) . ?
C56 C61 1.408(8) . ?
C57 C58 1.403(9) . ?
C57 C62 1.519(8) . ?
C58 C59 1.371(10) . ?
C59 C60 1.380(12) . ?
C60 C61 1.396(10) . ?
C61 C68 1.518(9) . ?
C62 C63 1.518(9) . ?
C62 C67 1.527(8) . ?
C63 C64 1.537(10) . ?
C64 C65 1.502(10) . ?
C65 C66 1.505(10) . ?
C66 C67 1.510(9) . ?
C68 C73 1.522(8) . ?
C68 C69 1.525(8) . ?
C69 C70 1.560(11) . ?
C70 C71 1.526(11) . ?
C71 C72 1.527(11) . ?
C72 C73 1.519(10) . ?
C74 C75 1.407(8) . ?
C74 C79 1.410(8) . ?
C75 C76 1.385(7) . ?
C75 C80 1.527(8) . ?
C76 C77 1.379(9) . ?
C77 C78 1.388(9) . ?
C78 C79 1.381(8) . ?
C79 C86 1.518(8) . ?
C80 C85 1.524(8) . ?
C80 C81 1.526(8) . ?
C81 C82 1.540(9) . ?
C82 C83 1.512(9) . ?
C83 C84 1.517(11) . ?
C84 C85 1.524(11) . ?
C86 C91 1.530(9) . ?
C86 C87 1.533(8) . ?
C87 C88 1.533(9) . ?
C88 C89 1.543(10) . ?
C89 C90 1.526(10) . ?
C90 C91 1.526(9) . ?
Si1 C101 1.833(6) . ?
C101 C106 1.470(8) . ?
C101 C102 1.471(8) . ?
C102 C103 1.454(8) . ?
C103 C104 1.444(7) . ?
C104 C105 1.464(8) . ?
C105 C106 1.446(8) . ?

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 N2 73.13(13) . . ?
N1 Sm1 C102 143.19(15) . . ?
N2 Sm1 C102 117.70(15) . . ?
N1 Sm1 C105 131.88(15) . . ?
N2 Sm1 C105 129.43(16) . . ?
C102 Sm1 C105 70.95(17) . . ?
N1 Sm1 C101 124.09(16) . . ?
N2 Sm1 C101 150.76(15) . . ?
C102 Sm1 C101 33.84(17) . . ?
C105 Sm1 C101 59.92(18) . . ?
N1 Sm1 C106 120.09(16) . . ?
N2 Sm1 C106 162.14(16) . . ?
C102 Sm1 C106 60.10(17) . . ?
C105 Sm1 C106 33.04(18) . . ?
C101 Sm1 C106 33.52(18) . . ?
N1 Sm1 C103 168.72(14) . . ?
N2 Sm1 C103 99.32(15) . . ?
C102 Sm1 C103 33.38(17) . . ?
C105 Sm1 C103 59.39(16) . . ?
C101 Sm1 C103 59.40(19) . . ?
C106 Sm1 C103 69.22(18) . . ?
N1 Sm1 C104 156.21(14) . . ?
N2 Sm1 C104 104.06(15) . . ?
C102 Sm1 C104 59.58(16) . . ?
C105 Sm1 C104 33.35(17) . . ?
C101 Sm1 C104 69.69(17) . . ?
C106 Sm1 C104 58.80(19) . . ?
C103 Sm1 C104 32.77(16) . . ?
N1 Sm1 C24 27.63(13) . . ?
N2 Sm1 C24 100.74(12) . . ?
C102 Sm1 C24 126.00(15) . . ?
C105 Sm1 C24 112.78(15) . . ?
C101 Sm1 C24 98.44(16) . . ?
C106 Sm1 C24 93.27(16) . . ?
C103 Sm1 C24 157.79(16) . . ?
C104 Sm1 C24 145.92(14) . . ?
N4 Sm2 N3 75.01(15) . . ?
N4 Sm2 C103 150.73(16) . . ?
N3 Sm2 C103 100.85(15) . . ?
N4 Sm2 C104 122.87(15) . . ?
N3 Sm2 C104 118.28(16) . . ?
C103 Sm2 C104 33.57(16) . . ?
N4 Sm2 C106 117.76(16) . . ?
N3 Sm2 C106 166.52(15) . . ?
C103 Sm2 C106 70.29(18) . . ?
C104 Sm2 C106 59.84(19) . . ?
N4 Sm2 C101 142.42(17) . . ?
N3 Sm2 C101 133.26(16) . . ?
C103 Sm2 C101 60.00(19) . . ?
C104 Sm2 C101 70.65(17) . . ?
C106 Sm2 C101 33.59(17) . . ?
N4 Sm2 C105 110.23(16) . . ?
N3 Sm2 C105 150.36(16) . . ?
C103 Sm2 C105 59.76(17) . . ?
C104 Sm2 C105 33.63(17) . . ?
C106 Sm2 C105 32.99(18) . . ?
C101 Sm2 C105 59.56(17) . . ?
N4 Sm2 C102 175.48(17) . . ?
N3 Sm2 C102 107.47(15) . . ?
C103 Sm2 C102 33.28(17) . . ?
C104 Sm2 C102 59.61(16) . . ?
C106 Sm2 C102 59.49(17) . . ?
C101 Sm2 C102 33.38(17) . . ?
C105 Sm2 C102 69.58(16) . . ?
C2 N1 C24 121.8(4) . . ?
C2 N1 Sm1 137.1(3) . . ?
C24 N1 Sm1 101.1(3) . . ?
C4 N2 C6 118.0(4) . . ?
C4 N2 Sm1 133.4(3) . . ?
C6 N2 Sm1 108.5(3) . . ?
N1 C2 C3 123.2(4) . . ?
N1 C2 C1 120.7(4) . . ?
C3 C2 C1 116.1(4) . . ?
C2 C3 C4 128.3(4) . . ?
N2 C4 C3 124.8(4) . . ?
N2 C4 C5 121.0(4) . . ?
C3 C4 C5 114.2(4) . . ?
C7 C6 C11 120.6(5) . . ?
C7 C6 N2 119.4(4) . . ?
C11 C6 N2 119.8(4) . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 C12 119.3(5) . . ?
C6 C7 C12 122.1(5) . . ?
C9 C8 C7 121.4(5) . . ?
C10 C9 C8 119.6(5) . . ?
C9 C10 C11 121.8(5) . . ?
C10 C11 C6 117.8(5) . . ?
C10 C11 C18 118.8(5) . . ?
C6 C11 C18 123.3(5) . . ?
C7 C12 C13 113.1(4) . . ?
C7 C12 C17 112.3(4) . . ?
C13 C12 C17 109.6(4) . . ?
C14 C13 C12 111.5(5) . . ?
C15 C14 C13 110.2(6) . . ?
C14 C15 C16 110.5(5) . . ?
C15 C16 C17 112.4(6) . . ?
C16 C17 C12 111.7(5) . . ?
C23 C18 C19 109.4(5) . . ?
C23 C18 C11 112.9(5) . . ?
C19 C18 C11 111.0(4) . . ?
C18 C19 C20 112.8(6) . . ?
C21 C20 C19 111.2(7) . . ?
C20 C21 C22 111.3(6) . . ?
C21 C22 C23 110.0(6) . . ?
C18 C23 C22 111.7(6) . . ?
C25 C24 C29 120.2(5) . . ?
C25 C24 N1 121.7(4) . . ?
C29 C24 N1 117.6(4) . . ?
C25 C24 Sm1 118.8(3) . . ?
C29 C24 Sm1 92.2(3) . . ?
N1 C24 Sm1 51.3(2) . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 C30 119.2(5) . . ?
C24 C25 C30 121.3(5) . . ?
C25 C26 C27 121.0(6) . . ?
C28 C27 C26 120.1(6) . . ?
C27 C28 C29 120.9(5) . . ?
C28 C29 C24 118.4(5) . . ?
C28 C29 C36 121.3(5) . . ?
C24 C29 C36 120.2(5) . . ?
C25 C30 C35 112.4(5) . . ?
C25 C30 C31 111.6(4) . . ?
C35 C30 C31 109.9(4) . . ?
C32 C31 C30 112.0(5) . . ?
C33 C32 C31 111.3(5) . . ?
C34 C33 C32 112.3(5) . . ?
C33 C34 C35 110.3(5) . . ?
C30 C35 C34 111.7(5) . . ?
C29 C36 C37 114.7(5) . . ?
C29 C36 C41 111.0(4) . . ?
C37 C36 C41 109.7(4) . . ?
C38 C37 C36 111.4(5) . . ?
C39 C38 C37 111.1(6) . . ?
C38 C39 C40 111.1(5) . . ?
C39 C40 C41 109.7(7) . . ?
C40 C41 C36 110.4(5) . . ?
C52 N3 C74 118.2(4) . . ?
C52 N3 Sm2 132.4(4) . . ?
C74 N3 Sm2 109.2(3) . . ?
C54 N4 C56 118.8(4) . . ?
C54 N4 Sm2 133.2(4) . . ?
C56 N4 Sm2 106.9(3) . . ?
N3 C52 C53 123.6(5) . . ?
N3 C52 C51 121.4(5) . . ?
C53 C52 C51 115.0(4) . . ?
C54 C53 C52 130.3(5) . . ?
N4 C54 C53 124.2(5) . . ?
N4 C54 C55 120.7(5) . . ?
C53 C54 C55 115.0(5) . . ?
C57 C56 C61 120.8(5) . . ?
C57 C56 N4 119.9(5) . . ?
C61 C56 N4 119.2(5) . . ?
C58 C57 C56 117.8(6) . . ?
C58 C57 C62 120.0(6) . . ?
C56 C57 C62 122.2(5) . . ?
C59 C58 C57 121.8(7) . . ?
C58 C59 C60 119.7(7) . . ?
C59 C60 C61 121.3(6) . . ?
C60 C61 C56 118.3(6) . . ?
C60 C61 C68 120.3(6) . . ?
C56 C61 C68 121.3(6) . . ?
C63 C62 C57 111.9(5) . . ?
C63 C62 C67 108.5(6) . . ?
C57 C62 C67 112.5(5) . . ?
C62 C63 C64 110.3(7) . . ?
C65 C64 C63 111.0(7) . . ?
C64 C65 C66 110.8(7) . . ?
C65 C66 C67 111.3(6) . . ?
C66 C67 C62 111.3(6) . . ?
C61 C68 C73 110.5(5) . . ?
C61 C68 C69 113.4(6) . . ?
C73 C68 C69 109.7(5) . . ?
C68 C69 C70 110.2(6) . . ?
C71 C70 C69 110.0(6) . . ?
C70 C71 C72 111.3(6) . . ?
C73 C72 C71 111.8(7) . . ?
C72 C73 C68 111.3(5) . . ?
C75 C74 C79 120.4(5) . . ?
C75 C74 N3 119.6(5) . . ?
C79 C74 N3 120.0(5) . . ?
C76 C75 C74 118.0(6) . . ?
C76 C75 C80 120.2(5) . . ?
C74 C75 C80 121.6(5) . . ?
C77 C76 C75 122.4(6) . . ?
C76 C77 C78 118.8(5) . . ?
C79 C78 C77 121.4(6) . . ?
C78 C79 C74 119.0(6) . . ?
C78 C79 C86 119.5(6) . . ?
C74 C79 C86 121.5(5) . . ?
C85 C80 C81 109.4(5) . . ?
C85 C80 C75 110.8(5) . . ?
C81 C80 C75 113.7(5) . . ?
C80 C81 C82 110.9(6) . . ?
C83 C82 C81 111.3(6) . . ?
C82 C83 C84 111.0(6) . . ?
C83 C84 C85 110.5(6) . . ?
C80 C85 C84 111.8(6) . . ?
C79 C86 C91 113.2(5) . . ?
C79 C86 C87 112.8(5) . . ?
C91 C86 C87 108.2(5) . . ?
C88 C87 C86 111.5(5) . . ?
C87 C88 C89 110.9(6) . . ?
C90 C89 C88 110.3(7) . . ?
C89 C90 C91 110.4(6) . . ?
C90 C91 C86 111.7(6) . . ?
C106 C101 C102 118.9(5) . . ?
C106 C101 Si1 121.5(4) . . ?
C102 C101 Si1 119.5(4) . . ?
C106 C101 Sm1 73.4(3) . . ?
C102 C101 Sm1 71.6(3) . . ?
Si1 C101 Sm1 128.2(3) . . ?
C106 C101 Sm2 72.6(3) . . ?
C102 C101 Sm2 74.0(3) . . ?
Si1 C101 Sm2 122.4(3) . . ?
Sm1 C101 Sm2 109.3(2) . . ?
C103 C102 C101 119.5(5) . . ?
C103 C102 Sm1 75.0(3) . . ?
C101 C102 Sm1 74.6(3) . . ?
C103 C102 Sm2 70.7(3) . . ?
C101 C102 Sm2 72.6(3) . . ?
Sm1 C102 Sm2 109.99(18) . . ?
C104 C103 C102 120.9(5) . . ?
C104 C103 Sm2 73.2(3) . . ?
C102 C103 Sm2 76.0(3) . . ?
C104 C103 Sm1 74.2(3) . . ?
C102 C103 Sm1 71.6(3) . . ?
Sm2 C103 Sm1 110.8(2) . . ?
C103 C104 C105 120.1(5) . . ?
C103 C104 Sm2 73.2(3) . . ?
C105 C104 Sm2 75.3(3) . . ?
C103 C104 Sm1 73.1(3) . . ?
C105 C104 Sm1 72.2(3) . . ?
Sm2 C104 Sm1 110.3(2) . . ?
C106 C105 C104 119.3(5) . . ?
C106 C105 Sm1 74.1(3) . . ?
C104 C105 Sm1 74.5(3) . . ?
C106 C105 Sm2 72.7(3) . . ?
C104 C105 Sm2 71.0(3) . . ?
Sm1 C105 Sm2 109.48(19) . . ?
C105 C106 C101 121.0(5) . . ?
C105 C106 Sm2 74.4(3) . . ?
C101 C106 Sm2 73.8(3) . . ?
C105 C106 Sm1 72.9(3) . . ?
C101 C106 Sm1 73.1(3) . . ?
Sm2 C106 Sm1 109.7(2) . . ?



# END of CIF
