#\#CIF_1.1

data_s22gr19_sq

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

_chemical_formula_sum                   'C48 H76 N2 Si2 Sm'
_chemical_formula_moiety                'C48 H76 N2 Si2 Sm'
_chemical_formula_weight                887.63

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

_symmetry_cell_setting                  triclinic
_symmetry_space_group_name_H-M          'P -1'
_symmetry_space_group_name_Hall         '-P 1'
_symmetry_Int_Tables_number             2
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                          13.4370(6)
_cell_length_b                          13.8093(4)
_cell_length_c                          16.0202(5)
_cell_angle_alpha                       95.108(3)
_cell_angle_beta                        94.536(3)
_cell_angle_gamma                       110.091(3)
_cell_volume                            2761.48(18)
_cell_formula_units_Z                   2
_cell_measurement_temperature           120(2)
_cell_measurement_reflns_used           18469
_cell_measurement_theta_min             4.239
_cell_measurement_theta_max             72.685

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

_exptl_crystal_description              block
_exptl_crystal_colour                   'dark green'
_exptl_crystal_size_max                 0.271
_exptl_crystal_size_mid                 0.18
_exptl_crystal_size_min                 0.167
_exptl_crystal_density_diffrn           1.068
_exptl_crystal_F_000                    936
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
1 4 8 0.0674
-8 4 3 0.097
8 -4 -3 0.097
4 -8 -4 0.0808
-2 -7 -2 0.1007
0 0 -10 0.0847
-2 -6 6 0.1223
-7 6 -4 0.0723
5 -7 6 0.0885
0 7 -6 0.0928
-7 7 -3 0.0594


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

_exptl_absorpt_coefficient_mu           8.593
_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         0.12
_exptl_absorpt_correction_T_max         0.53
_shelx_estimated_absorpt_T_min          0.204
_shelx_estimated_absorpt_T_max          0.328

#----------------------------------------------------------------------------#
#                   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             0.0928737
_diffrn_orient_matrix_ub_12             -0.0375131
_diffrn_orient_matrix_ub_13             0.0236258
_diffrn_orient_matrix_ub_21             -0.0367877
_diffrn_orient_matrix_ub_22             -0.0170575
_diffrn_orient_matrix_ub_23             0.0879294
_diffrn_orient_matrix_ub_31             -0.0716396
_diffrn_orient_matrix_ub_32             -0.112398
_diffrn_orient_matrix_ub_33             -0.0340811
_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         0.0342
_diffrn_reflns_av_unetI/netI            0.0479
_diffrn_reflns_number                   33342
_diffrn_reflns_limit_h_min              -16
_diffrn_reflns_limit_h_max              16
_diffrn_reflns_limit_k_min              -17
_diffrn_reflns_limit_k_max              14
_diffrn_reflns_limit_l_min              -19
_diffrn_reflns_limit_l_max              19
_diffrn_reflns_theta_min                3.434
_diffrn_reflns_theta_max                73.43
_diffrn_reflns_theta_full               67.684
_diffrn_measured_fraction_theta_full
                                        1
_diffrn_measured_fraction_theta_max
                                        0.992
_diffrn_reflns_Laue_measured_fraction_full
                                        1
_diffrn_reflns_Laue_measured_fraction_max
                                        0.992
_diffrn_reflns_point_group_measured_fraction_full
                                        1
_diffrn_reflns_point_group_measured_fraction_max
                                        0.992
_reflns_Friedel_coverage                0
_reflns_number_total                    11011
_reflns_number_gt                       10316
_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           'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement         'SHELXL-2018/3 (Sheldrick, 2018)'

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

_atom_sites_solution_primary            direct
_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)+(0.0624P)²+0.9030P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_number_reflns                11011
_refine_ls_number_parameters            536
_refine_ls_number_restraints            13
_refine_ls_R_factor_all                 0.0388
_refine_ls_R_factor_gt                  0.0361
_refine_ls_wR_factor_ref                0.0991
_refine_ls_wR_factor_gt                 0.0964
_refine_ls_goodness_of_fit_ref          1.033
_refine_ls_restrained_S_all             1.033
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.912
_refine_diff_density_min                -1.197
_refine_diff_density_rms                0.065

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
    _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 0.30254(2) 0.18087(2) 0.22262(2) 0.03844(6) Uani 1 1 d . . . . .
N1 N 0.38277(18) 0.37166(17) 0.22253(15) 0.0338(4) Uani 1 1 d . . . . .
N2 N 0.33059(16) 0.26426(16) 0.37068(13) 0.0284(4) Uani 1 1 d . . . . .
C1 C 0.4477(3) 0.5632(2) 0.2533(2) 0.0524(8) Uani 1 1 d . . . . .
H1A H 0.463465 0.55945 0.194668 0.063 Uiso 1 1 calc R U . . .
H1B H 0.512954 0.60483 0.290243 0.063 Uiso 1 1 calc R U . . .
H1C H 0.393708 0.595674 0.258615 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4056(2) 0.4539(2) 0.27881(19) 0.0375(6) Uani 1 1 d . . . . .
C3 C 0.3924(2) 0.4487(2) 0.36476(18) 0.0361(5) Uani 1 1 d . . . . .
H3 H 0.411583 0.513736 0.398787 0.043 Uiso 1 1 calc R U . . .
C4 C 0.35496(19) 0.3608(2) 0.40735(17) 0.0300(5) Uani 1 1 d . . . . .
C5 C 0.3408(2) 0.3805(2) 0.49941(17) 0.0364(5) Uani 1 1 d . . . . .
H5A H 0.265177 0.349252 0.506936 0.044 Uiso 1 1 calc R U . . .
H5B H 0.365508 0.455516 0.517059 0.044 Uiso 1 1 calc R U . . .
H5C H 0.382514 0.349418 0.533801 0.044 Uiso 1 1 calc R U . . .
C6 C 0.29311(19) 0.17889(19) 0.41772(15) 0.0283(5) Uani 1 1 d . . . . .
C7 C 0.3653(2) 0.1512(2) 0.47170(17) 0.0322(5) Uani 1 1 d . . . . .
C8 C 0.3261(2) 0.0623(2) 0.51113(18) 0.0366(5) Uani 1 1 d . . . . .
H8 H 0.373633 0.043602 0.547865 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2178(2) -0.0002(2) 0.49783(19) 0.0374(6) Uani 1 1 d . . . . .
H9 H 0.192389 -0.060515 0.525565 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1482(2) 0.0261(2) 0.44433(18) 0.0356(5) Uani 1 1 d . . . . .
H10 H 0.074996 -0.016804 0.435177 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1839(2) 0.11511(19) 0.40331(16) 0.0303(5) Uani 1 1 d . . . . .
C12 C 0.4846(2) 0.2140(2) 0.48294(19) 0.0366(5) Uani 1 1 d . . . . .
H12 H 0.493859 0.285492 0.468783 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5407(2) 0.1662(3) 0.42137(19) 0.0457(7) Uani 1 1 d . . . . .
H13A H 0.50919 0.164542 0.36304 0.055 Uiso 1 1 calc R U . . .
H13B H 0.528386 0.093643 0.43183 0.055 Uiso 1 1 calc R U . . .
C14 C 0.6611(3) 0.2263(4) 0.4293(2) 0.0597(10) Uani 1 1 d . . . . .
H14A H 0.694387 0.188411 0.391928 0.072 Uiso 1 1 calc R U . . .
H14B H 0.673722 0.295385 0.410189 0.072 Uiso 1 1 calc R U . . .
C15 C 0.7134(2) 0.2406(3) 0.5191(2) 0.0435(6) Uani 1 1 d . . . . .
H15A H 0.789332 0.28556 0.522526 0.052 Uiso 1 1 calc R U . . .
H15B H 0.710397 0.172281 0.535446 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6577(2) 0.2894(3) 0.5798(2) 0.0515(8) Uani 1 1 d . . . . .
H16A H 0.667005 0.360684 0.567099 0.062 Uiso 1 1 calc R U . . .
H16B H 0.690525 0.294325 0.63829 0.062 Uiso 1 1 calc R U . . .
C17 C 0.5386(2) 0.2247(3) 0.5724(2) 0.0474(7) Uani 1 1 d . . . . .
H17A H 0.529508 0.154805 0.588325 0.057 Uiso 1 1 calc R U . . .
H17B H 0.503888 0.258206 0.612198 0.057 Uiso 1 1 calc R U . . .
C18 C 0.1037(2) 0.1424(2) 0.34681(17) 0.0320(5) Uani 1 1 d D . . . .
H18 H 0.144091 0.203786 0.318995 0.038 Uiso 1 1 calc R U . . .
C19 C 0.0411(2) 0.0533(2) 0.27692(19) 0.0412(6) Uani 1 1 d D . . . .
H19A H 0.091536 0.037475 0.240967 0.049 Uiso 1 1 calc R U . . .
H19B H 0.004288 -0.009835 0.303034 0.049 Uiso 1 1 calc R U . . .
C20 C -0.0411(3) 0.0808(3) 0.2222(2) 0.0481(7) Uani 1 1 d D . . . .
H20A H -0.082069 0.020508 0.179899 0.058 Uiso 1 1 calc R U . . .
H20B H -0.003948 0.139512 0.191489 0.058 Uiso 1 1 calc R U . . .
C21 C -0.1178(2) 0.1107(3) 0.2757(2) 0.0521(8) Uani 1 1 d D . . . .
H21A H -0.168098 0.131273 0.239153 0.063 Uiso 1 1 calc R U . . .
H21B H -0.159853 0.049887 0.302279 0.063 Uiso 1 1 calc R U . . .
C22 C -0.0569(2) 0.2001(3) 0.3439(2) 0.0453(7) Uani 1 1 d D . . . .
H22A H -0.107667 0.215901 0.379442 0.054 Uiso 1 1 calc R U . . .
H22B H -0.020481 0.262743 0.317164 0.054 Uiso 1 1 calc R U . . .
C23 C 0.0259(2) 0.1737(2) 0.39947(19) 0.0383(6) Uani 1 1 d D . . . .
H23A H -0.011164 0.115759 0.430966 0.046 Uiso 1 1 calc R U . . .
H23B H 0.066706 0.234706 0.441089 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3921(2) 0.37889(19) 0.13510(17) 0.0333(5) Uani 1 1 d . . . . .
C25 C 0.4742(2) 0.3523(2) 0.10037(18) 0.0357(5) Uani 1 1 d . . . . .
C26 C 0.4746(2) 0.3446(2) 0.0131(2) 0.0413(6) Uani 1 1 d . . . . .
H26 H 0.529147 0.326632 -0.01111 0.05 Uiso 1 1 calc R U . . .
C27 C 0.3970(3) 0.3628(3) -0.03924(19) 0.0447(6) Uani 1 1 d . . . . .
H27 H 0.398199 0.356376 -0.098654 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3179(2) 0.3902(3) -0.0043(2) 0.0446(6) Uani 1 1 d . . . . .
H28 H 0.265408 0.403245 -0.040195 0.054 Uiso 1 1 calc R U . . .
C29 C 0.3139(2) 0.3990(2) 0.0824(2) 0.0393(6) Uani 1 1 d . . . . .
C30 C 0.5632(2) 0.3407(2) 0.1582(2) 0.0407(6) Uani 1 1 d . . . . .
H30 H 0.529707 0.302495 0.204873 0.049 Uiso 1 1 calc R U . . .
C31 C 0.6254(3) 0.2792(3) 0.1166(3) 0.0587(9) Uani 1 1 d . . . . .
H31A H 0.662813 0.316509 0.071723 0.07 Uiso 1 1 calc R U . . .
H31B H 0.57544 0.210189 0.090335 0.07 Uiso 1 1 calc R U . . .
C32 C 0.7068(4) 0.2656(4) 0.1828(3) 0.0766(13) Uani 1 1 d . . . . .
H32A H 0.668504 0.22366 0.225129 0.092 Uiso 1 1 calc R U . . .
H32B H 0.747868 0.227274 0.155043 0.092 Uiso 1 1 calc R U . . .
C33 C 0.7824(3) 0.3679(5) 0.2266(4) 0.0886(17) Uani 1 1 d . . . . .
H33A H 0.828639 0.404999 0.18585 0.106 Uiso 1 1 calc R U . . .
H33B H 0.828804 0.355278 0.27231 0.106 Uiso 1 1 calc R U . . .
C34 C 0.7254(3) 0.4363(4) 0.2639(3) 0.0704(12) Uani 1 1 d . . . . .
H34A H 0.778309 0.505964 0.285071 0.084 Uiso 1 1 calc R U . . .
H34B H 0.690343 0.405879 0.312332 0.084 Uiso 1 1 calc R U . . .
C35 C 0.6418(3) 0.4471(3) 0.1987(2) 0.0515(8) Uani 1 1 d D . . . .
H35A H 0.677977 0.48632 0.154259 0.062 Uiso 1 1 calc R U . . .
H35B H 0.602094 0.486937 0.226365 0.062 Uiso 1 1 calc R U . . .
C36 C 0.2279(8) 0.4358(12) 0.1279(10) 0.037(2) Uani 0.54(2) 1 d D . P A 1
H36 H 0.250596 0.45007 0.190108 0.044 Uiso 0.54(2) 1 calc R U P A 1
C37 C 0.1221(17) 0.3513(15) 0.1120(18) 0.062(5) Uani 0.54(2) 1 d . . P A 1
H37A H 0.127236 0.287346 0.13238 0.075 Uiso 0.54(2) 1 calc R U P A 1
H37B H 0.098204 0.336006 0.050661 0.075 Uiso 0.54(2) 1 calc R U P A 1
C38 C 0.0412(13) 0.3846(10) 0.1580(13) 0.068(4) Uani 0.54(2) 1 d . . P A 1
H38A H -0.030272 0.32982 0.144239 0.082 Uiso 0.54(2) 1 calc R U P A 1
H38B H 0.0612 0.391681 0.219699 0.082 Uiso 0.54(2) 1 calc R U P A 1
C39 C 0.0357(7) 0.4841(7) 0.1349(9) 0.058(3) Uani 0.54(2) 1 d . . P A 1
H39A H -0.010579 0.506468 0.17126 0.069 Uiso 0.54(2) 1 calc R U P A 1
H39B H 0.002843 0.473406 0.075689 0.069 Uiso 0.54(2) 1 calc R U P A 1
C40 C 0.1451(8) 0.5695(7) 0.1441(11) 0.060(3) Uani 0.54(2) 1 d . . P A 1
H40A H 0.173008 0.589011 0.20463 0.072 Uiso 0.54(2) 1 calc R U P A 1
H40B H 0.138494 0.631728 0.121481 0.072 Uiso 0.54(2) 1 calc R U P A 1
C41 C 0.2229(9) 0.5335(10) 0.0970(10) 0.050(3) Uani 0.54(2) 1 d . . P A 1
H41A H 0.19898 0.520515 0.035637 0.06 Uiso 0.54(2) 1 calc R U P A 1
H41B H 0.294656 0.588287 0.106614 0.06 Uiso 0.54(2) 1 calc R U P A 1
C136 C 0.2247(9) 0.4210(14) 0.1073(11) 0.037(2) Uani 0.46(2) 1 d D . P A 2
H136 H 0.241848 0.444958 0.169189 0.044 Uiso 0.46(2) 1 calc R U P A 2
C137 C 0.1160(13) 0.3283(16) 0.0971(16) 0.051(4) Uani 0.46(2) 1 d D . P A 2
H13C H 0.094927 0.302374 0.036344 0.061 Uiso 0.46(2) 1 calc R U P A 2
H13D H 0.126305 0.271207 0.125715 0.061 Uiso 0.46(2) 1 calc R U P A 2
C138 C 0.0256(15) 0.3543(16) 0.1321(15) 0.075(6) Uani 0.46(2) 1 d D . P A 2
H13E H 0.042742 0.374931 0.193831 0.09 Uiso 0.46(2) 1 calc R U P A 2
H13F H -0.040738 0.292489 0.121667 0.09 Uiso 0.46(2) 1 calc R U P A 2
C139 C 0.0092(12) 0.4448(17) 0.0888(15) 0.089(6) Uani 0.46(2) 1 d D . P A 2
H13G H -0.01297 0.42222 0.02764 0.107 Uiso 0.46(2) 1 calc R U P A 2
H13H H -0.048159 0.463773 0.112965 0.107 Uiso 0.46(2) 1 calc R U P A 2
C140 C 0.1117(14) 0.5386(14) 0.1015(13) 0.075(4) Uani 0.46(2) 1 d D . P A 2
H14C H 0.131204 0.56356 0.162501 0.089 Uiso 0.46(2) 1 calc R U P A 2
H14D H 0.100301 0.595266 0.07294 0.089 Uiso 0.46(2) 1 calc R U P A 2
C141 C 0.2027(13) 0.5125(14) 0.0665(10) 0.055(4) Uani 0.46(2) 1 d D . P A 2
H14E H 0.268331 0.575117 0.076862 0.066 Uiso 0.46(2) 1 calc R U P A 2
H14F H 0.185331 0.493008 0.004697 0.066 Uiso 0.46(2) 1 calc R U P A 2
Si1 Si 0.38854(9) -0.05692(8) 0.19661(6) 0.0542(2) Uani 1 1 d . . . . .
Si2 Si 0.26281(8) 0.00713(7) 0.04758(5) 0.04684(19) Uani 1 1 d . . . . .
C51 C 0.3638(3) 0.0411(3) 0.1390(2) 0.0488(7) Uani 1 1 d . . . . .
H51 H 0.433072 0.080731 0.118766 0.059 Uiso 1 1 calc R U . . .
C52 C 0.5311(4) -0.0133(4) 0.2471(3) 0.0687(11) Uani 1 1 d . . . . .
H52A H 0.57803 -0.014564 0.203508 0.082 Uiso 1 1 calc R U . . .
H52B H 0.537394 -0.060215 0.28802 0.082 Uiso 1 1 calc R U . . .
H52C H 0.552033 0.057532 0.276054 0.082 Uiso 1 1 calc R U . . .
C53 C 0.2982(4) -0.0846(5) 0.2826(3) 0.0803(14) Uani 1 1 d . . . . .
H53A H 0.318255 -0.022958 0.324521 0.096 Uiso 1 1 calc R U . . .
H53B H 0.305348 -0.14303 0.309913 0.096 Uiso 1 1 calc R U . . .
H53C H 0.224062 -0.102273 0.258094 0.096 Uiso 1 1 calc R U . . .
C54 C 0.3703(5) -0.1849(4) 0.1356(4) 0.0957(18) Uani 1 1 d . . . . .
H54A H 0.294271 -0.222196 0.116997 0.115 Uiso 1 1 calc R U . . .
H54B H 0.397486 -0.2263 0.171528 0.115 Uiso 1 1 calc R U . . .
H54C H 0.409573 -0.173379 0.086188 0.115 Uiso 1 1 calc R U . . .
C55 C 0.1549(5) -0.1220(4) 0.0396(4) 0.103(2) Uani 1 1 d . . . . .
H55A H 0.184516 -0.176808 0.02773 0.124 Uiso 1 1 calc R U . . .
H55B H 0.099551 -0.127591 -0.00617 0.124 Uiso 1 1 calc R U . . .
H55C H 0.123694 -0.129742 0.092948 0.124 Uiso 1 1 calc R U . . .
C56 C 0.3235(4) 0.0202(5) -0.0540(2) 0.0755(13) Uani 1 1 d . . . . .
H56A H 0.369531 0.092582 -0.054703 0.091 Uiso 1 1 calc R U . . .
H56B H 0.266742 -0.000325 -0.10137 0.091 Uiso 1 1 calc R U . . .
H56C H 0.365962 -0.024803 -0.058935 0.091 Uiso 1 1 calc R U . . .
C57 C 0.1853(3) 0.1000(3) 0.0459(2) 0.0558(8) Uani 1 1 d . . . . .
H57A H 0.146876 0.095888 0.095737 0.067 Uiso 1 1 calc R U . . .
H57B H 0.134167 0.080557 -0.005235 0.067 Uiso 1 1 calc R U . . .
H57C H 0.235109 0.171186 0.046339 0.067 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 2.481(2) . ?
Sm1 N2 2.484(2) . ?
Sm1 C51 2.646(3) . ?
Sm1 C57 3.044(4) . ?
Sm1 Si2 3.4044(8) . ?
N1 C2 1.316(4) . ?
N1 C24 1.425(3) . ?
N2 C4 1.327(3) . ?
N2 C6 1.422(3) . ?
C1 C2 1.525(4) . ?
C2 C3 1.407(4) . ?
C3 C4 1.405(4) . ?
C4 C5 1.514(4) . ?
C6 C11 1.416(3) . ?
C6 C7 1.420(4) . ?
C7 C8 1.388(4) . ?
C7 C12 1.524(4) . ?
C8 C9 1.401(4) . ?
C9 C10 1.379(4) . ?
C10 C11 1.400(4) . ?
C11 C18 1.519(3) . ?
C12 C13 1.524(4) . ?
C12 C17 1.526(4) . ?
C13 C14 1.532(4) . ?
C14 C15 1.516(5) . ?
C15 C16 1.518(4) . ?
C16 C17 1.530(4) . ?
C18 C19 1.540(4) . ?
C18 C23 1.542(3) . ?
C19 C20 1.526(4) . ?
C20 C21 1.529(5) . ?
C21 C22 1.520(5) . ?
C22 C23 1.530(4) . ?
C24 C29 1.412(4) . ?
C24 C25 1.415(4) . ?
C25 C26 1.392(4) . ?
C25 C30 1.514(4) . ?
C26 C27 1.390(5) . ?
C27 C28 1.386(5) . ?
C28 C29 1.390(4) . ?
C29 C136 1.413(12) . ?
C29 C36 1.612(13) . ?
C30 C31 1.530(4) . ?
C30 C35 1.533(5) . ?
C31 C32 1.533(6) . ?
C32 C33 1.498(8) . ?
C33 C34 1.517(8) . ?
C34 C35 1.527(5) . ?
C36 C37 1.48(2) . ?
C36 C41 1.500(16) . ?
C37 C38 1.53(2) . ?
C38 C39 1.479(17) . ?
C39 C40 1.522(11) . ?
C40 C41 1.525(12) . ?
C136 C137 1.562(17) . ?
C136 C141 1.576(16) . ?
C137 C138 1.513(17) . ?
C138 C139 1.554(14) . ?
C139 C140 1.517(15) . ?
C140 C141 1.521(15) . ?
Si1 C51 1.810(3) . ?
Si1 C54 1.870(5) . ?
Si1 C53 1.886(5) . ?
Si1 C52 1.888(5) . ?
Si2 C51 1.826(3) . ?
Si2 C55 1.858(5) . ?
Si2 C56 1.872(4) . ?
Si2 C57 1.910(4) . ?

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 71.93(7) . . ?
N1 Sm1 C51 125.35(10) . . ?
N2 Sm1 C51 136.08(9) . . ?
N1 Sm1 C57 104.51(9) . . ?
N2 Sm1 C57 156.27(8) . . ?
C51 Sm1 C57 65.67(10) . . ?
N1 Sm1 Si2 123.21(5) . . ?
N2 Sm1 Si2 163.71(5) . . ?
C51 Sm1 Si2 32.13(8) . . ?
C57 Sm1 Si2 33.88(7) . . ?
C2 N1 C24 122.6(2) . . ?
C2 N1 Sm1 135.68(18) . . ?
C24 N1 Sm1 101.38(15) . . ?
C4 N2 C6 120.4(2) . . ?
C4 N2 Sm1 134.99(18) . . ?
C6 N2 Sm1 103.69(14) . . ?
N1 C2 C3 123.7(2) . . ?
N1 C2 C1 120.9(3) . . ?
C3 C2 C1 115.4(2) . . ?
C4 C3 C2 129.1(2) . . ?
N2 C4 C3 123.4(2) . . ?
N2 C4 C5 120.0(2) . . ?
C3 C4 C5 116.6(2) . . ?
C11 C6 C7 120.1(2) . . ?
C11 C6 N2 118.8(2) . . ?
C7 C6 N2 120.8(2) . . ?
C8 C7 C6 118.7(2) . . ?
C8 C7 C12 120.2(2) . . ?
C6 C7 C12 121.0(2) . . ?
C7 C8 C9 121.3(3) . . ?
C10 C9 C8 119.8(3) . . ?
C9 C10 C11 121.0(3) . . ?
C10 C11 C6 119.0(2) . . ?
C10 C11 C18 119.1(2) . . ?
C6 C11 C18 121.8(2) . . ?
C13 C12 C7 110.1(2) . . ?
C13 C12 C17 109.3(2) . . ?
C7 C12 C17 114.0(2) . . ?
C12 C13 C14 112.6(3) . . ?
C15 C14 C13 112.1(3) . . ?
C14 C15 C16 110.9(3) . . ?
C15 C16 C17 110.7(3) . . ?
C12 C17 C16 111.5(3) . . ?
C11 C18 C19 112.4(2) . . ?
C11 C18 C23 110.6(2) . . ?
C19 C18 C23 110.0(2) . . ?
C20 C19 C18 111.8(2) . . ?
C19 C20 C21 111.1(3) . . ?
C22 C21 C20 110.7(2) . . ?
C21 C22 C23 111.4(3) . . ?
C22 C23 C18 111.7(2) . . ?
C29 C24 C25 120.5(3) . . ?
C29 C24 N1 121.0(2) . . ?
C25 C24 N1 117.9(2) . . ?
C26 C25 C24 118.3(3) . . ?
C26 C25 C30 121.7(3) . . ?
C24 C25 C30 119.9(3) . . ?
C27 C26 C25 121.5(3) . . ?
C28 C27 C26 119.6(3) . . ?
C27 C28 C29 121.2(3) . . ?
C28 C29 C24 118.9(3) . . ?
C28 C29 C136 114.1(7) . . ?
C24 C29 C136 126.9(7) . . ?
C28 C29 C36 124.0(6) . . ?
C24 C29 C36 117.1(6) . . ?
C25 C30 C31 114.8(3) . . ?
C25 C30 C35 111.1(2) . . ?
C31 C30 C35 108.9(3) . . ?
C30 C31 C32 109.9(3) . . ?
C33 C32 C31 111.9(4) . . ?
C32 C33 C34 112.7(3) . . ?
C33 C34 C35 111.5(4) . . ?
C34 C35 C30 111.6(3) . . ?
C37 C36 C41 111.1(12) . . ?
C37 C36 C29 109.4(11) . . ?
C41 C36 C29 110.4(10) . . ?
C36 C37 C38 109.5(13) . . ?
C39 C38 C37 112.3(14) . . ?
C38 C39 C40 112.5(9) . . ?
C39 C40 C41 110.9(8) . . ?
C36 C41 C40 109.3(9) . . ?
C29 C136 C137 117.0(12) . . ?
C29 C136 C141 115.3(13) . . ?
C137 C136 C141 106.8(11) . . ?
C138 C137 C136 114.6(15) . . ?
C137 C138 C139 109.4(13) . . ?
C140 C139 C138 110.2(11) . . ?
C139 C140 C141 111.4(11) . . ?
C140 C141 C136 112.7(11) . . ?
C51 Si1 C54 117.6(2) . . ?
C51 Si1 C53 109.1(2) . . ?
C54 Si1 C53 106.9(3) . . ?
C51 Si1 C52 111.9(2) . . ?
C54 Si1 C52 102.6(2) . . ?
C53 Si1 C52 108.3(2) . . ?
C51 Si2 C55 116.4(2) . . ?
C51 Si2 C56 112.04(19) . . ?
C55 Si2 C56 109.1(3) . . ?
C51 Si2 C57 112.30(15) . . ?
C55 Si2 C57 102.6(3) . . ?
C56 Si2 C57 103.2(2) . . ?
C51 Si2 Sm1 50.41(10) . . ?
C55 Si2 Sm1 119.2(2) . . ?
C56 Si2 Sm1 131.32(18) . . ?
C57 Si2 Sm1 62.66(11) . . ?
Si1 C51 Si2 121.86(19) . . ?
Si1 C51 Sm1 117.70(15) . . ?
Si2 C51 Sm1 97.46(15) . . ?
Si2 C57 Sm1 83.45(13) . . ?




# END of CIF
