#\#CIF_1.1

data_s23gr7_abs

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

_chemical_formula_sum                   'C56 H73 N2 Sm'
_chemical_formula_moiety                'C49 H65 N2 Sm, C7 H8'
_chemical_formula_weight                924.51

#----------------------------------------------------------------------------#
#                   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                          14.7652(4)
_cell_length_b                          18.9329(4)
_cell_length_c                          19.0732(4)
_cell_angle_alpha                       78.597(2)
_cell_angle_beta                        68.502(2)
_cell_angle_gamma                       71.689(2)
_cell_volume                            4689.1(2)
_cell_formula_units_Z                   4
_cell_measurement_temperature           120(2)
_cell_measurement_reflns_used           47225
_cell_measurement_theta_min             3.552
_cell_measurement_theta_max             72.301

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

_exptl_crystal_description              plate
_exptl_crystal_colour                   yellow
_exptl_crystal_size_max                 0.173
_exptl_crystal_size_mid                 0.103
_exptl_crystal_size_min                 0.039
_exptl_crystal_density_diffrn           1.31
_exptl_crystal_F_000                    1940
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
7 8 9 0.0585
0 8 -8 0.005
0 -8 8 0.0339
-3 -8 -11 0.0385
-10 -5 -4 0.0477
-1 6 9 0.0456
9 2 -1 0.1054

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

_exptl_absorpt_coefficient_mu           9.676
_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         0.257
_exptl_absorpt_correction_T_max         0.822
_shelx_estimated_absorpt_T_min          0.285
_shelx_estimated_absorpt_T_max          0.704

#----------------------------------------------------------------------------#
#                   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             0.0077461
_diffrn_orient_matrix_ub_12             0.0737388
_diffrn_orient_matrix_ub_13             -0.0503206
_diffrn_orient_matrix_ub_21             0.1003548
_diffrn_orient_matrix_ub_22             -0.0066303
_diffrn_orient_matrix_ub_23             0.011621
_diffrn_orient_matrix_ub_31             0.0582589
_diffrn_orient_matrix_ub_32             -0.0439264
_diffrn_orient_matrix_ub_33             -0.0702521
_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         0.0677
_diffrn_reflns_av_unetI/netI            0.0744
_diffrn_reflns_number                   150904
_diffrn_reflns_limit_h_min              -18
_diffrn_reflns_limit_h_max              18
_diffrn_reflns_limit_k_min              -23
_diffrn_reflns_limit_k_max              23
_diffrn_reflns_limit_l_min              -23
_diffrn_reflns_limit_l_max              22
_diffrn_reflns_theta_min                3.537
_diffrn_reflns_theta_max                72.431
_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                    18453
_reflns_number_gt                       16589
_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)+(0.0407P)²+7.2047P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_number_reflns                18453
_refine_ls_number_parameters            1191
_refine_ls_number_restraints            142
_refine_ls_R_factor_all                 0.0426
_refine_ls_R_factor_gt                  0.0369
_refine_ls_wR_factor_ref                0.0909
_refine_ls_wR_factor_gt                 0.0875
_refine_ls_goodness_of_fit_ref          1.024
_refine_ls_restrained_S_all             1.021
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                2.355
_refine_diff_density_min                -2.183
_refine_diff_density_rms                0.068

#----------------------------------------------------------------------------#
#                   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'
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 0.41256(2) 0.28920(2) 0.46888(2) 0.02592(5) Uani 1 1 d . . . . .
N1 N 0.37515(17) 0.25075(13) 0.36853(13) 0.0206(5) Uani 1 1 d . . . . .
N2 N 0.2532(2) 0.37125(14) 0.46164(15) 0.0285(6) Uani 1 1 d . . . . .
C1 C 0.2990(2) 0.23522(18) 0.27798(18) 0.0293(7) Uani 1 1 d . . . . .
H1A H 0.368242 0.210153 0.249088 0.035 Uiso 1 1 calc R U . . .
H1B H 0.267277 0.271721 0.243931 0.035 Uiso 1 1 calc R U . . .
H1C H 0.260327 0.19809 0.301482 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3006(2) 0.27484(16) 0.33883(16) 0.0242(6) Uani 1 1 d . . . . .
C3 C 0.2189(2) 0.33717(18) 0.36079(18) 0.0290(7) Uani 1 1 d . . . . .
H3 H 0.17187 0.349732 0.334206 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1974(3) 0.38322(18) 0.41650(19) 0.0328(7) Uani 1 1 d . . . . .
C5 C 0.1064(3) 0.4504(2) 0.4226(2) 0.0463(9) Uani 1 1 d . . . . .
H5A H 0.084184 0.46966 0.471953 0.056 Uiso 1 1 calc R U . . .
H5B H 0.051499 0.435507 0.417454 0.056 Uiso 1 1 calc R U . . .
H5C H 0.124869 0.489511 0.382299 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2223(3) 0.41734(18) 0.52219(19) 0.0345(7) Uani 1 1 d . . . . .
C7 C 0.1752(3) 0.38806(19) 0.5967(2) 0.0390(8) Uani 1 1 d . . . . .
C8 C 0.1572(3) 0.4279(2) 0.6569(2) 0.0487(10) Uani 1 1 d . . . . .
H8 H 0.125152 0.409552 0.70712 0.058 Uiso 1 1 calc R U . . .
C9 C 0.1851(4) 0.4933(2) 0.6447(2) 0.0567(12) Uani 1 1 d . . . . .
H9 H 0.174832 0.518404 0.686583 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2284(4) 0.5228(2) 0.5714(2) 0.0507(11) Uani 1 1 d . . . . .
H10 H 0.246022 0.56851 0.563733 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2465(3) 0.48617(19) 0.5085(2) 0.0407(8) Uani 1 1 d . . . . .
C12 C 0.1462(3) 0.31533(19) 0.6098(2) 0.0380(8) Uani 1 1 d . . . . .
H12 H 0.202362 0.281398 0.573531 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1371(4) 0.2747(2) 0.6890(2) 0.0505(10) Uani 1 1 d . . . . .
H13A H 0.080631 0.305422 0.727131 0.061 Uiso 1 1 calc R U . . .
H13B H 0.199955 0.267861 0.70003 0.061 Uiso 1 1 calc R U . . .
C14 C 0.1182(4) 0.1982(2) 0.6948(2) 0.0565(11) Uani 1 1 d . . . . .
H14A H 0.177791 0.16581 0.660229 0.068 Uiso 1 1 calc R U . . .
H14B H 0.109209 0.1742 0.747032 0.068 Uiso 1 1 calc R U . . .
C15 C 0.0250(4) 0.2057(3) 0.6743(3) 0.0680(14) Uani 1 1 d . . . . .
H15A H -0.035685 0.232208 0.713073 0.082 Uiso 1 1 calc R U . . .
H15B H 0.018231 0.155284 0.674476 0.082 Uiso 1 1 calc R U . . .
C16 C 0.0303(3) 0.2483(3) 0.5966(3) 0.0566(11) Uani 1 1 d . . . . .
H16A H -0.034243 0.2561 0.587595 0.068 Uiso 1 1 calc R U . . .
H16B H 0.084833 0.218323 0.556911 0.068 Uiso 1 1 calc R U . . .
C17 C 0.0503(3) 0.3240(2) 0.5912(3) 0.0513(10) Uani 1 1 d . . . . .
H17A H -0.008098 0.356163 0.62676 0.062 Uiso 1 1 calc R U . . .
H17B H 0.057787 0.348853 0.539305 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2900(3) 0.52148(19) 0.4290(2) 0.0404(8) Uani 1 1 d D . . . .
H18 H 0.279713 0.49496 0.393176 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4028(3) 0.5124(2) 0.4063(2) 0.0491(10) Uani 1 1 d D . . . .
H19A H 0.438036 0.458439 0.408247 0.059 Uiso 1 1 calc R U . . .
H19B H 0.415653 0.534554 0.443474 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4470(4) 0.5492(2) 0.3270(2) 0.0542(11) Uani 1 1 d D . . . .
H20A H 0.519043 0.54498 0.317088 0.065 Uiso 1 1 calc R U . . .
H20B H 0.442746 0.522698 0.288925 0.065 Uiso 1 1 calc R U . . .
C21 C 0.3906(4) 0.6305(2) 0.3196(2) 0.0538(11) Uani 1 1 d D . . . .
H21A H 0.400615 0.657944 0.354104 0.065 Uiso 1 1 calc R U . . .
H21B H 0.418156 0.652322 0.267153 0.065 Uiso 1 1 calc R U . . .
C22 C 0.2794(4) 0.6396(2) 0.3383(3) 0.0558(11) Uani 1 1 d D . . . .
H22A H 0.26906 0.61503 0.301653 0.067 Uiso 1 1 calc R U . . .
H22B H 0.244191 0.693366 0.333938 0.067 Uiso 1 1 calc R U . . .
C23 C 0.2340(3) 0.6051(2) 0.4190(2) 0.0508(10) Uani 1 1 d D . . . .
H23A H 0.161679 0.609953 0.429132 0.061 Uiso 1 1 calc R U . . .
H23B H 0.238999 0.632489 0.455949 0.061 Uiso 1 1 calc R U . . .
C24 C 0.4585(2) 0.18904(16) 0.33653(16) 0.0210(6) Uani 1 1 d . . . . .
C25 C 0.4534(2) 0.11473(16) 0.36069(17) 0.0232(6) Uani 1 1 d . . . . .
C26 C 0.5397(2) 0.05745(18) 0.3330(2) 0.0325(7) Uani 1 1 d . . . . .
H26 H 0.538188 0.006955 0.349318 0.039 Uiso 1 1 calc R U . . .
C27 C 0.6275(2) 0.07285(19) 0.2821(2) 0.0359(8) Uani 1 1 d . . . . .
H27 H 0.685833 0.033093 0.264311 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6306(2) 0.14618(19) 0.25691(19) 0.0316(7) Uani 1 1 d . . . . .
H28 H 0.690711 0.156192 0.220899 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5471(2) 0.20526(17) 0.28363(17) 0.0249(6) Uani 1 1 d . . . . .
C30 C 0.3568(2) 0.09489(16) 0.41281(17) 0.0239(6) Uani 1 1 d . . . . .
H30 H 0.301959 0.142506 0.422299 0.029 Uiso 1 1 calc R U . . .
C31 C 0.3630(3) 0.05490(18) 0.48995(18) 0.0303(7) Uani 1 1 d . . . . .
H31A H 0.418302 0.008194 0.481933 0.036 Uiso 1 1 calc R U . . .
H31B H 0.37926 0.087234 0.516028 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2646(3) 0.0362(2) 0.5400(2) 0.0355(7) Uani 1 1 d . . . . .
H32A H 0.211211 0.083167 0.553728 0.043 Uiso 1 1 calc R U . . .
H32B H 0.273648 0.007246 0.58736 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2312(3) -0.0089(2) 0.5006(2) 0.0351(7) Uani 1 1 d . . . . .
H33A H 0.164129 -0.015907 0.532844 0.042 Uiso 1 1 calc R U . . .
H33B H 0.279674 -0.058818 0.493362 0.042 Uiso 1 1 calc R U . . .
C34 C 0.2252(3) 0.0308(2) 0.4238(2) 0.0418(9) Uani 1 1 d . . . . .
H34A H 0.207149 -0.000681 0.398008 0.05 Uiso 1 1 calc R U . . .
H34B H 0.171896 0.078622 0.431216 0.05 Uiso 1 1 calc R U . . .
C35 C 0.3260(3) 0.0460(2) 0.3746(2) 0.0359(8) Uani 1 1 d . . . . .
H35A H 0.320994 0.071555 0.325112 0.043 Uiso 1 1 calc R U . . .
H35B H 0.378602 -0.002035 0.365404 0.043 Uiso 1 1 calc R U . . .
C36 C 0.5504(2) 0.28604(17) 0.25680(17) 0.0269(6) Uani 1 1 d . . . . .
H36 H 0.506987 0.315997 0.300717 0.032 Uiso 1 1 calc R U . . .
C37 C 0.6549(3) 0.29918(19) 0.23252(19) 0.0328(7) Uani 1 1 d . . . . .
H37A H 0.698627 0.274745 0.185756 0.039 Uiso 1 1 calc R U . . .
H37B H 0.685873 0.276614 0.272577 0.039 Uiso 1 1 calc R U . . .
C38 C 0.6474(3) 0.3828(2) 0.2183(2) 0.0395(8) Uani 1 1 d . . . . .
H38A H 0.605695 0.406836 0.265581 0.047 Uiso 1 1 calc R U . . .
H38B H 0.715647 0.390373 0.202921 0.047 Uiso 1 1 calc R U . . .
C39 C 0.6007(3) 0.4187(2) 0.1568(2) 0.0516(10) Uani 1 1 d . . . . .
H39A H 0.647097 0.399498 0.107922 0.062 Uiso 1 1 calc R U . . .
H39B H 0.591031 0.473436 0.151582 0.062 Uiso 1 1 calc R U . . .
C40 C 0.4988(3) 0.4024(2) 0.1750(3) 0.0520(11) Uani 1 1 d . . . . .
H40A H 0.449277 0.428886 0.219068 0.062 Uiso 1 1 calc R U . . .
H40B H 0.474067 0.421835 0.13132 0.062 Uiso 1 1 calc R U . . .
C41 C 0.5057(3) 0.3190(2) 0.1925(2) 0.0366(8) Uani 1 1 d . . . . .
H41A H 0.548881 0.292897 0.146572 0.044 Uiso 1 1 calc R U . . .
H41B H 0.437606 0.311265 0.2074 0.044 Uiso 1 1 calc R U . . .
C51 C 0.4783(3) 0.1700(2) 0.5520(2) 0.0439(9) Uani 1 1 d . . . . .
H51 H 0.462344 0.12332 0.568888 0.053 Uiso 1 1 calc R U . . .
C52 C 0.4182(3) 0.2246(2) 0.6030(2) 0.0474(10) Uani 1 1 d . . . . .
H52 H 0.369767 0.206788 0.64557 0.057 Uiso 1 1 calc R U . . .
C53 C 0.4137(4) 0.3001(3) 0.6051(2) 0.0536(11) Uani 1 1 d . . . . .
H53 H 0.364851 0.320712 0.649814 0.064 Uiso 1 1 calc R U . . .
C54 C 0.4650(4) 0.3513(2) 0.5563(3) 0.0553(12) Uani 1 1 d . . . . .
H54 H 0.441408 0.399151 0.574739 0.066 Uiso 1 1 calc R U . . .
C55 C 0.5428(4) 0.3483(2) 0.4867(3) 0.0541(11) Uani 1 1 d . . . . .
H55 H 0.560439 0.394292 0.469479 0.065 Uiso 1 1 calc R U . . .
C56 C 0.6010(3) 0.2935(3) 0.4364(2) 0.0496(10) Uani 1 1 d . . . . .
H56 H 0.647748 0.311447 0.392603 0.06 Uiso 1 1 calc R U . . .
C57 C 0.6061(3) 0.2190(2) 0.4356(2) 0.0438(9) Uani 1 1 d . . . . .
H57 H 0.657028 0.197802 0.391968 0.053 Uiso 1 1 calc R U . . .
C58 C 0.5556(3) 0.1686(2) 0.4825(2) 0.0405(9) Uani 1 1 d . . . . .
H58 H 0.578978 0.121329 0.462888 0.049 Uiso 1 1 calc R U . . .
Sm2 Sm 0.10177(2) 0.22670(2) 0.03076(2) 0.02987(5) Uani 1 1 d . . . . .
N3 N 0.25375(17) 0.24428(13) 0.03433(14) 0.0229(5) Uani 1 1 d . . . . .
N4 N 0.15505(17) 0.12827(13) 0.12596(13) 0.0207(5) Uani 1 1 d . . . . .
C61 C 0.4049(2) 0.24427(18) 0.06262(18) 0.0274(6) Uani 1 1 d . . . . .
H61A H 0.433036 0.261305 0.009145 0.033 Uiso 1 1 calc R U . . .
H61B H 0.457336 0.205494 0.078689 0.033 Uiso 1 1 calc R U . . .
H61C H 0.380497 0.286509 0.093256 0.033 Uiso 1 1 calc R U . . .
C62 C 0.3181(2) 0.21260(16) 0.07305(17) 0.0234(6) Uani 1 1 d . . . . .
C63 C 0.3088(2) 0.15027(16) 0.12565(16) 0.0219(6) Uani 1 1 d . . . . .
H63 H 0.360696 0.131123 0.147888 0.026 Uiso 1 1 calc R U . . .
C64 C 0.2335(2) 0.11179(15) 0.15040(15) 0.0199(5) Uani 1 1 d . . . . .
C65 C 0.2461(3) 0.04832(18) 0.21112(19) 0.0304(7) Uani 1 1 d . . . . .
H65A H 0.214006 0.067681 0.260937 0.036 Uiso 1 1 calc R U . . .
H65B H 0.318151 0.025249 0.202978 0.036 Uiso 1 1 calc R U . . .
H65C H 0.214333 0.010906 0.208783 0.036 Uiso 1 1 calc R U . . .
C66 C 0.0820(2) 0.08532(16) 0.16238(16) 0.0208(6) Uani 1 1 d . . . . .
C67 C 0.0025(2) 0.10938(17) 0.22901(16) 0.0230(6) Uani 1 1 d . . . . .
C68 C -0.0705(2) 0.06959(18) 0.26204(18) 0.0288(6) Uani 1 1 d . . . . .
H68 H -0.124925 0.085514 0.306394 0.035 Uiso 1 1 calc R U . . .
C69 C -0.0650(3) 0.00740(19) 0.2313(2) 0.0333(7) Uani 1 1 d . . . . .
H69 H -0.11525 -0.019064 0.254609 0.04 Uiso 1 1 calc R U . . .
C70 C 0.0138(3) -0.01626(18) 0.16651(19) 0.0318(7) Uani 1 1 d . . . . .
H70 H 0.017202 -0.059171 0.14594 0.038 Uiso 1 1 calc R U . . .
C71 C 0.0883(2) 0.02180(17) 0.13091(18) 0.0270(6) Uani 1 1 d . . . . .
C72 C -0.0007(10) 0.1695(7) 0.2697(6) 0.0222(19) Uani 0.588(10) 1 d D . P A 1
H72 H 0.060488 0.188017 0.241047 0.027 Uiso 0.588(10) 1 calc R U P A 1
C73 C -0.0930(8) 0.2350(7) 0.2711(6) 0.032(2) Uani 0.588(10) 1 d D . P A 1
H73A H -0.154876 0.218316 0.299898 0.038 Uiso 0.588(10) 1 calc R U P A 1
H73B H -0.093646 0.251876 0.218739 0.038 Uiso 0.588(10) 1 calc R U P A 1
C74 C -0.0938(12) 0.3003(8) 0.3073(9) 0.046(4) Uani 0.588(10) 1 d D . P A 1
H74A H -0.03599 0.320609 0.275217 0.055 Uiso 0.588(10) 1 calc R U P A 1
H74B H -0.156536 0.340447 0.309469 0.055 Uiso 0.588(10) 1 calc R U P A 1
C75 C -0.0872(8) 0.2780(6) 0.3866(7) 0.034(3) Uani 0.588(10) 1 d D . P A 1
H75A H -0.150469 0.265929 0.420985 0.04 Uiso 0.588(10) 1 calc R U P A 1
H75B H -0.079805 0.320435 0.405124 0.04 Uiso 0.588(10) 1 calc R U P A 1
C76 C 0.0022(4) 0.2103(4) 0.3876(4) 0.0350(18) Uani 0.588(10) 1 d D . P A 1
H76A H 0.00056 0.193627 0.440491 0.042 Uiso 0.588(10) 1 calc R U P A 1
H76B H 0.065934 0.224668 0.359515 0.042 Uiso 0.588(10) 1 calc R U P A 1
C77 C -0.0009(5) 0.1461(3) 0.3516(3) 0.0261(14) Uani 0.588(10) 1 d D . P A 1
H77A H -0.062404 0.129559 0.381849 0.031 Uiso 0.588(10) 1 calc R U P A 1
H77B H 0.058427 0.103408 0.352127 0.031 Uiso 0.588(10) 1 calc R U P A 1
C78 C 0.1673(11) -0.0043(8) 0.0576(9) 0.0209(17) Uani 0.61(3) 1 d D . P B 1
H78 H 0.189759 0.04018 0.026935 0.025 Uiso 0.61(3) 1 calc R U P B 1
C79 C 0.1361(11) -0.0400(9) 0.0081(8) 0.028(3) Uani 0.61(3) 1 d D . P B 1
H79A H 0.077908 -0.004159 -0.004719 0.033 Uiso 0.61(3) 1 calc R U P B 1
H79B H 0.114292 -0.084721 0.036873 0.033 Uiso 0.61(3) 1 calc R U P B 1
C80 C 0.2227(13) -0.0627(12) -0.0651(8) 0.029(3) Uani 0.61(3) 1 d D . P B 1
H80A H 0.199339 -0.08468 -0.09617 0.035 Uiso 0.61(3) 1 calc R U P B 1
H80B H 0.243539 -0.017908 -0.094762 0.035 Uiso 0.61(3) 1 calc R U P B 1
C81 C 0.3119(16) -0.1190(13) -0.0472(13) 0.037(2) Uani 0.61(3) 1 d D . P B 1
H81A H 0.368577 -0.130987 -0.094788 0.044 Uiso 0.61(3) 1 calc R U P B 1
H81B H 0.292981 -0.165709 -0.021994 0.044 Uiso 0.61(3) 1 calc R U P B 1
C82 C 0.3454(10) -0.0876(11) 0.0045(10) 0.060(4) Uani 0.61(3) 1 d D . P B 1
H82A H 0.399037 -0.126959 0.019775 0.072 Uiso 0.61(3) 1 calc R U P B 1
H82B H 0.374373 -0.04571 -0.024037 0.072 Uiso 0.61(3) 1 calc R U P B 1
C83 C 0.2588(9) -0.0599(9) 0.0754(8) 0.041(3) Uani 0.61(3) 1 d D . P B 1
H83A H 0.283155 -0.03561 0.103877 0.049 Uiso 0.61(3) 1 calc R U P B 1
H83B H 0.237534 -0.103262 0.108305 0.049 Uiso 0.61(3) 1 calc R U P B 1
C272 C -0.0109(15) 0.1850(12) 0.2596(10) 0.0222(19) Uani 0.412(10) 1 d D . P A 2
H27A H 0.024274 0.216239 0.215683 0.027 Uiso 0.412(10) 1 calc R U P A 2
C273 C -0.1190(10) 0.2314(11) 0.2911(9) 0.032(4) Uani 0.412(10) 1 d D U P A 2
H27B H -0.155872 0.203482 0.33647 0.039 Uiso 0.412(10) 1 calc R U P A 2
H27C H -0.153028 0.240384 0.252775 0.039 Uiso 0.412(10) 1 calc R U P A 2
C274 C -0.1227(14) 0.3066(11) 0.3122(13) 0.035(4) Uani 0.412(10) 1 d D . P A 2
H27D H -0.087779 0.335345 0.266529 0.042 Uiso 0.412(10) 1 calc R U P A 2
H27E H -0.193808 0.335985 0.331921 0.042 Uiso 0.412(10) 1 calc R U P A 2
C275 C -0.0723(10) 0.2943(9) 0.3718(11) 0.039(4) Uani 0.412(10) 1 d D . P A 2
H27F H -0.110644 0.269433 0.41899 0.046 Uiso 0.412(10) 1 calc R U P A 2
H27G H -0.07229 0.343129 0.383163 0.046 Uiso 0.412(10) 1 calc R U P A 2
C276 C 0.0360(7) 0.2461(5) 0.3436(7) 0.043(3) Uani 0.412(10) 1 d D . P A 2
H27H H 0.06611 0.23537 0.384499 0.052 Uiso 0.412(10) 1 calc R U P A 2
H27I H 0.076283 0.274012 0.30032 0.052 Uiso 0.412(10) 1 calc R U P A 2
C277 C 0.0413(9) 0.1720(5) 0.3189(6) 0.038(3) Uani 0.412(10) 1 d D . P A 2
H27J H 0.112816 0.144065 0.297638 0.046 Uiso 0.412(10) 1 calc R U P A 2
H27K H 0.008499 0.141169 0.363632 0.046 Uiso 0.412(10) 1 calc R U P A 2
C278 C 0.1861(18) -0.0107(13) 0.0642(15) 0.0209(17) Uani 0.39(3) 1 d D . P B 2
H278 H 0.226376 0.026923 0.042993 0.025 Uiso 0.39(3) 1 calc R U P B 2
C279 C 0.1490(17) -0.0230(15) 0.0038(14) 0.038(5) Uani 0.39(3) 1 d D . P B 2
H27L H 0.104644 0.024604 -0.010605 0.046 Uiso 0.39(3) 1 calc R U P B 2
H27M H 0.108329 -0.059746 0.025212 0.046 Uiso 0.39(3) 1 calc R U P B 2
C280 C 0.236(2) -0.0514(18) -0.0671(13) 0.035(6) Uani 0.39(3) 1 d D . P B 2
H28A H 0.208772 -0.057921 -0.105028 0.042 Uiso 0.39(3) 1 calc R U P B 2
H28B H 0.276143 -0.014472 -0.089732 0.042 Uiso 0.39(3) 1 calc R U P B 2
C281 C 0.303(3) -0.1256(19) -0.0460(19) 0.037(2) Uani 0.39(3) 1 d D . P B 2
H28C H 0.360837 -0.143215 -0.091298 0.044 Uiso 0.39(3) 1 calc R U P B 2
H28D H 0.264222 -0.163524 -0.026447 0.044 Uiso 0.39(3) 1 calc R U P B 2
C282 C 0.3414(13) -0.1149(12) 0.0146(11) 0.040(4) Uani 0.39(3) 1 d D . P B 2
H28E H 0.383598 -0.079225 -0.006539 0.048 Uiso 0.39(3) 1 calc R U P B 2
H28F H 0.384092 -0.163254 0.02932 0.048 Uiso 0.39(3) 1 calc R U P B 2
C283 C 0.2537(13) -0.0853(11) 0.0850(9) 0.029(3) Uani 0.39(3) 1 d D . P B 2
H28G H 0.213327 -0.122133 0.107863 0.035 Uiso 0.39(3) 1 calc R U P B 2
H28H H 0.280899 -0.078843 0.122988 0.035 Uiso 0.39(3) 1 calc R U P B 2
C84 C 0.2741(2) 0.30326(17) -0.02479(18) 0.0266(6) Uani 1 1 d . . . . .
C85 C 0.2443(2) 0.37793(18) -0.00826(19) 0.0333(7) Uani 1 1 d . . . . .
C86 C 0.2541(3) 0.43330(19) -0.0690(2) 0.0413(9) Uani 1 1 d . . . . .
H86 H 0.232688 0.484274 -0.059247 0.05 Uiso 1 1 calc R U . . .
C87 C 0.2943(3) 0.4153(2) -0.1432(2) 0.0436(9) Uani 1 1 d . . . . .
H87 H 0.299864 0.453857 -0.183575 0.052 Uiso 1 1 calc R U . . .
C88 C 0.3264(3) 0.3417(2) -0.1589(2) 0.0360(8) Uani 1 1 d . . . . .
H88 H 0.355711 0.330029 -0.209978 0.043 Uiso 1 1 calc R U . . .
C89 C 0.3162(2) 0.28392(18) -0.10033(18) 0.0280(6) Uani 1 1 d . . . . .
C90 C 0.2031(3) 0.40017(18) 0.0721(2) 0.0363(8) Uani 1 1 d . . . . .
H90 H 0.210475 0.35325 0.106914 0.044 Uiso 1 1 calc R U . . .
C91 C 0.0905(3) 0.4417(2) 0.0944(2) 0.0466(9) Uani 1 1 d . . . . .
H91A H 0.080583 0.487096 0.058964 0.056 Uiso 1 1 calc R U . . .
H91B H 0.052106 0.409193 0.090025 0.056 Uiso 1 1 calc R U . . .
C92 C 0.0495(3) 0.4640(2) 0.1754(3) 0.0540(11) Uani 1 1 d . . . . .
H92A H -0.02196 0.493359 0.186518 0.065 Uiso 1 1 calc R U . . .
H92B H 0.051772 0.418371 0.211189 0.065 Uiso 1 1 calc R U . . .
C93 C 0.1096(3) 0.5101(2) 0.1875(2) 0.0487(10) Uani 1 1 d . . . . .
H93A H 0.084047 0.519954 0.241365 0.058 Uiso 1 1 calc R U . . .
H93B H 0.100127 0.558828 0.156659 0.058 Uiso 1 1 calc R U . . .
C94 C 0.2217(3) 0.4695(2) 0.1654(2) 0.0449(9) Uani 1 1 d . . . . .
H94A H 0.232126 0.424071 0.200692 0.054 Uiso 1 1 calc R U . . .
H94B H 0.259687 0.502339 0.169667 0.054 Uiso 1 1 calc R U . . .
C95 C 0.2619(3) 0.4475(2) 0.0844(2) 0.0415(8) Uani 1 1 d . . . . .
H95A H 0.258149 0.49342 0.048926 0.05 Uiso 1 1 calc R U . . .
H95B H 0.333801 0.419162 0.072609 0.05 Uiso 1 1 calc R U . . .
C96 C 0.3496(2) 0.20276(18) -0.11719(17) 0.0260(6) Uani 1 1 d . . . . .
H96 H 0.297448 0.178553 -0.079887 0.031 Uiso 1 1 calc R U . . .
C97 C 0.3549(2) 0.19074(19) -0.19591(18) 0.0305(7) Uani 1 1 d . . . . .
H97A H 0.290545 0.218983 -0.204756 0.037 Uiso 1 1 calc R U . . .
H97B H 0.409741 0.210108 -0.23487 0.037 Uiso 1 1 calc R U . . .
C98 C 0.3743(3) 0.1082(2) -0.20323(19) 0.0364(8) Uani 1 1 d . . . . .
H98A H 0.317006 0.089763 -0.166732 0.044 Uiso 1 1 calc R U . . .
H98B H 0.378941 0.101864 -0.254836 0.044 Uiso 1 1 calc R U . . .
C99 C 0.4713(3) 0.0622(2) -0.1883(2) 0.0411(8) Uani 1 1 d . . . . .
H99A H 0.529669 0.075233 -0.229407 0.049 Uiso 1 1 calc R U . . .
H99B H 0.478147 0.008495 -0.188197 0.049 Uiso 1 1 calc R U . . .
C100 C 0.4721(3) 0.0765(2) -0.1121(2) 0.0433(9) Uani 1 1 d . . . . .
H10A H 0.420837 0.055691 -0.070546 0.052 Uiso 1 1 calc R U . . .
H10B H 0.539013 0.050083 -0.106607 0.052 Uiso 1 1 calc R U . . .
C101 C 0.4502(2) 0.1596(2) -0.1048(2) 0.0341(7) Uani 1 1 d . . . . .
H10C H 0.505327 0.179478 -0.142719 0.041 Uiso 1 1 calc R U . . .
H10D H 0.447457 0.166405 -0.05386 0.041 Uiso 1 1 calc R U . . .
C111 C -0.0453(3) 0.3464(2) 0.0232(3) 0.0603(13) Uani 1 1 d . . . . .
H111 H -0.066701 0.393691 0.042347 0.072 Uiso 1 1 calc R U . . .
C112 C -0.0922(3) 0.2928(2) 0.0751(3) 0.0483(10) Uani 1 1 d . . . . .
H112 H -0.138904 0.312701 0.12077 0.058 Uiso 1 1 calc R U . . .
C113 C -0.0852(2) 0.2175(2) 0.0742(2) 0.0378(8) Uani 1 1 d . . . . .
H113 H -0.128808 0.198142 0.119125 0.045 Uiso 1 1 calc R U . . .
C114 C -0.0288(2) 0.1644(2) 0.0222(2) 0.0361(8) Uani 1 1 d . . . . .
H114 H -0.042912 0.117218 0.040062 0.043 Uiso 1 1 calc R U . . .
C115 C 0.0445(3) 0.1642(3) -0.0506(2) 0.0489(10) Uani 1 1 d . . . . .
H115 H 0.068637 0.116539 -0.069384 0.059 Uiso 1 1 calc R U . . .
C116 C 0.0900(3) 0.2164(3) -0.1016(2) 0.0591(14) Uani 1 1 d . . . . .
H116 H 0.137857 0.195818 -0.146571 0.071 Uiso 1 1 calc R U . . .
C117 C 0.0820(3) 0.2902(3) -0.1022(3) 0.0606(14) Uani 1 1 d . U . . .
H117 H 0.124175 0.309063 -0.148258 0.073 Uiso 1 1 calc R U . . .
C118 C 0.0276(3) 0.3447(3) -0.0522(3) 0.0627(14) Uani 1 1 d . U . . .
H118 H 0.041523 0.391672 -0.072097 0.075 Uiso 1 1 calc R U . . .
C121 C 0.0326(4) 0.9223(4) 0.4217(4) 0.0865(18) Uani 1 1 d D . . . .
H12A H 0.00224 0.942062 0.381513 0.104 Uiso 1 1 calc R U . . .
H12B H 0.028443 0.963641 0.447516 0.104 Uiso 1 1 calc R U . . .
H12C H -0.003764 0.887997 0.458117 0.104 Uiso 1 1 calc R U . . .
C122 C 0.1396(3) 0.8818(3) 0.3882(3) 0.0523(10) Uani 1 1 d D . . . .
C123 C 0.1989(3) 0.8441(2) 0.4338(2) 0.0474(9) Uani 1 1 d D . . . .
H123 H 0.169421 0.840325 0.487387 0.057 Uiso 1 1 calc R U . . .
C124 C 0.3008(4) 0.8124(2) 0.4006(3) 0.0507(10) Uani 1 1 d D . . . .
H124 H 0.341365 0.788134 0.431709 0.061 Uiso 1 1 calc R U . . .
C125 C 0.3441(3) 0.8154(2) 0.3239(2) 0.0469(9) Uani 1 1 d D . . . .
H125 H 0.414344 0.793976 0.301321 0.056 Uiso 1 1 calc R U . . .
C126 C 0.2828(3) 0.8507(2) 0.2794(2) 0.0446(9) Uani 1 1 d D . . . .
H126 H 0.311874 0.852463 0.225883 0.054 Uiso 1 1 calc R U . . .
C127 C 0.1826(3) 0.8825(2) 0.3107(2) 0.0442(9) Uani 1 1 d D . . . .
H127 H 0.142162 0.905148 0.279197 0.053 Uiso 1 1 calc R U . . .
C131 C 0.1586(7) 0.7348(5) 0.1216(7) 0.049(2) Uani 0.655(7) 1 d . . P C 1
H13C H 0.143834 0.758961 0.075098 0.059 Uiso 0.655(7) 1 calc R U P C 1
H13D H 0.148364 0.773127 0.153589 0.059 Uiso 0.655(7) 1 calc R U P C 1
H13E H 0.113308 0.702812 0.148951 0.059 Uiso 0.655(7) 1 calc R U P C 1
C132 C 0.2639(4) 0.6892(3) 0.1022(3) 0.0332(13) Uani 0.655(7) 1 d . . P C 1
C133 C 0.3295(8) 0.6998(8) 0.1333(7) 0.049(3) Uani 0.655(7) 1 d . . P C 1
H133 H 0.305808 0.736107 0.16841 0.059 Uiso 0.655(7) 1 calc R U P C 1
C134 C 0.4312(5) 0.6572(4) 0.1132(4) 0.0543(19) Uani 0.655(7) 1 d . . P C 1
H134 H 0.476907 0.665222 0.133283 0.065 Uiso 0.655(7) 1 calc R U P C 1
C135 C 0.4627(4) 0.6032(4) 0.0634(4) 0.0458(17) Uani 0.655(7) 1 d . . P C 1
H135 H 0.529985 0.57217 0.050145 0.055 Uiso 0.655(7) 1 calc R U P C 1
C136 C 0.3949(6) 0.5952(4) 0.0333(4) 0.0569(19) Uani 0.655(7) 1 d . . P C 1
H136 H 0.41606 0.558806 -0.001381 0.068 Uiso 0.655(7) 1 calc R U P C 1
C137 C 0.2962(8) 0.6394(5) 0.0531(5) 0.050(2) Uani 0.655(7) 1 d . . P C 1
H137 H 0.251191 0.633732 0.030855 0.06 Uiso 0.655(7) 1 calc R U P C 1
C141 C 0.4771(11) 0.6162(9) 0.0934(10) 0.058(4) Uiso 0.345(7) 1 d D . P C 2
H14C H 0.475147 0.572384 0.130637 0.069 Uiso 0.345(7) 1 calc R U P C 2
H14D H 0.509059 0.648489 0.105309 0.069 Uiso 0.345(7) 1 calc R U P C 2
H14E H 0.516089 0.60003 0.0427 0.069 Uiso 0.345(7) 1 calc R U P C 2
C142 C 0.3735(8) 0.6580(6) 0.0960(6) 0.039(3) Uiso 0.345(7) 1 d D . P C 2
C143 C 0.3215(14) 0.7146(13) 0.1432(15) 0.043(6) Uiso 0.345(7) 1 d D . P C 2
H143 H 0.353535 0.72872 0.17113 0.052 Uiso 0.345(7) 1 calc R U P C 2
C144 C 0.2214(9) 0.7505(7) 0.1492(8) 0.055(3) Uiso 0.345(7) 1 d D . P C 2
H144 H 0.185721 0.78994 0.181106 0.066 Uiso 0.345(7) 1 calc R U P C 2
C145 C 0.1731(19) 0.731(2) 0.110(2) 0.125(17) Uiso 0.345(7) 1 d D . P C 2
H145 H 0.103393 0.753339 0.117716 0.15 Uiso 0.345(7) 1 calc R U P C 2
C146 C 0.2272(12) 0.6766(9) 0.0595(9) 0.067(4) Uiso 0.345(7) 1 d D . P C 2
H146 H 0.196241 0.664945 0.029062 0.08 Uiso 0.345(7) 1 calc R U P C 2
C147 C 0.3268(12) 0.6397(12) 0.0537(11) 0.049(6) Uiso 0.345(7) 1 d D . P C 2
H147 H 0.363213 0.601569 0.020296 0.059 Uiso 0.345(7) 1 calc R U P C 2



#----------------------------------------------------------------------------#
#                   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 N2 2.413(3) . ?
Sm1 N1 2.465(2) . ?
Sm1 C58 2.623(3) . ?
Sm1 C51 2.624(3) . ?
Sm1 C52 2.627(4) . ?
Sm1 C57 2.637(4) . ?
Sm1 C56 2.643(4) . ?
Sm1 C53 2.654(4) . ?
Sm1 C55 2.654(4) . ?
Sm1 C54 2.656(4) . ?
Sm1 C6 3.068(3) . ?
N1 C2 1.334(4) . ?
N1 C24 1.442(3) . ?
N2 C4 1.340(4) . ?
N2 C6 1.437(4) . ?
C1 C2 1.512(4) . ?
C2 C3 1.398(4) . ?
C3 C4 1.391(5) . ?
C4 C5 1.520(4) . ?
C6 C11 1.409(5) . ?
C6 C7 1.420(5) . ?
C7 C8 1.397(5) . ?
C7 C12 1.516(5) . ?
C8 C9 1.375(6) . ?
C9 C10 1.392(6) . ?
C10 C11 1.402(5) . ?
C11 C18 1.522(5) . ?
C12 C13 1.532(5) . ?
C12 C17 1.536(6) . ?
C13 C14 1.533(6) . ?
C14 C15 1.523(7) . ?
C15 C16 1.528(6) . ?
C16 C17 1.529(6) . ?
C18 C19 1.521(6) . ?
C18 C23 1.548(5) . ?
C19 C20 1.530(5) . ?
C20 C21 1.510(5) . ?
C21 C22 1.507(6) . ?
C22 C23 1.537(5) . ?
C24 C25 1.408(4) . ?
C24 C29 1.409(4) . ?
C25 C26 1.394(4) . ?
C25 C30 1.521(4) . ?
C26 C27 1.382(5) . ?
C27 C28 1.386(5) . ?
C28 C29 1.389(4) . ?
C29 C36 1.524(4) . ?
C30 C31 1.537(4) . ?
C30 C35 1.539(4) . ?
C31 C32 1.523(5) . ?
C32 C33 1.527(5) . ?
C33 C34 1.528(5) . ?
C34 C35 1.522(5) . ?
C36 C37 1.525(4) . ?
C36 C41 1.537(4) . ?
C37 C38 1.527(5) . ?
C38 C39 1.516(6) . ?
C39 C40 1.531(6) . ?
C40 C41 1.526(5) . ?
C51 C58 1.395(6) . ?
C51 C52 1.412(6) . ?
C52 C53 1.418(6) . ?
C53 C54 1.403(7) . ?
C54 C55 1.398(7) . ?
C55 C56 1.402(7) . ?
C56 C57 1.391(6) . ?
C57 C58 1.375(6) . ?
Sm2 N3 2.396(2) . ?
Sm2 N4 2.485(2) . ?
Sm2 C115 2.615(4) . ?
Sm2 C114 2.620(4) . ?
Sm2 C112 2.622(4) . ?
Sm2 C111 2.623(4) . ?
Sm2 C113 2.629(3) . ?
Sm2 C116 2.642(4) . ?
Sm2 C118 2.651(4) . ?
Sm2 C117 2.660(4) . ?
N3 C62 1.338(4) . ?
N3 C84 1.440(4) . ?
N4 C64 1.329(4) . ?
N4 C66 1.444(4) . ?
C61 C62 1.513(4) . ?
C62 C63 1.397(4) . ?
C63 C64 1.406(4) . ?
C64 C65 1.512(4) . ?
C66 C71 1.410(4) . ?
C66 C67 1.414(4) . ?
C67 C68 1.397(4) . ?
C67 C72 1.479(12) . ?
C67 C272 1.58(2) . ?
C68 C69 1.384(5) . ?
C69 C70 1.385(5) . ?
C70 C71 1.396(4) . ?
C71 C78 1.508(15) . ?
C71 C278 1.58(2) . ?
C72 C73 1.523(9) . ?
C72 C77 1.535(10) . ?
C73 C74 1.526(10) . ?
C74 C75 1.516(11) . ?
C75 C76 1.526(10) . ?
C76 C77 1.529(7) . ?
C78 C79 1.525(10) . ?
C78 C83 1.533(10) . ?
C79 C80 1.535(9) . ?
C80 C81 1.514(10) . ?
C81 C82 1.532(10) . ?
C82 C83 1.527(10) . ?
C272 C273 1.519(13) . ?
C272 C277 1.530(12) . ?
C273 C274 1.534(12) . ?
C274 C275 1.519(13) . ?
C275 C276 1.525(12) . ?
C276 C277 1.538(10) . ?
C278 C279 1.527(13) . ?
C278 C283 1.528(13) . ?
C279 C280 1.533(13) . ?
C280 C281 1.518(14) . ?
C281 C282 1.531(13) . ?
C282 C283 1.537(12) . ?
C84 C85 1.406(5) . ?
C84 C89 1.416(4) . ?
C85 C86 1.398(5) . ?
C85 C90 1.520(5) . ?
C86 C87 1.385(5) . ?
C87 C88 1.378(5) . ?
C88 C89 1.401(4) . ?
C89 C96 1.520(4) . ?
C90 C95 1.527(5) . ?
C90 C91 1.536(5) . ?
C91 C92 1.531(6) . ?
C92 C93 1.523(6) . ?
C93 C94 1.525(6) . ?
C94 C95 1.530(5) . ?
C96 C97 1.533(4) . ?
C96 C101 1.533(4) . ?
C97 C98 1.523(5) . ?
C98 C99 1.518(5) . ?
C99 C100 1.536(5) . ?
C100 C101 1.527(5) . ?
C111 C112 1.426(6) . ?
C111 C118 1.445(7) . ?
C112 C113 1.399(6) . ?
C113 C114 1.397(5) . ?
C114 C115 1.413(5) . ?
C115 C116 1.390(6) . ?
C116 C117 1.364(8) . ?
C117 C118 1.386(8) . ?
C121 C122 1.477(7) . ?
C122 C127 1.378(6) . ?
C122 C123 1.399(6) . ?
C123 C124 1.382(6) . ?
C124 C125 1.362(6) . ?
C125 C126 1.395(6) . ?
C126 C127 1.358(6) . ?
C131 C132 1.470(10) . ?
C132 C137 1.316(10) . ?
C132 C133 1.386(11) . ?
C133 C134 1.412(13) . ?
C134 C135 1.388(11) . ?
C135 C136 1.381(11) . ?
C136 C137 1.386(11) . ?
C141 C142 1.473(14) . ?
C142 C143 1.379(15) . ?
C142 C147 1.385(15) . ?
C143 C144 1.391(17) . ?
C144 C145 1.369(18) . ?
C145 C146 1.389(18) . ?
C146 C147 1.389(15) . ?

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
N2 Sm1 N1 72.27(8) . . ?
N2 Sm1 C58 162.05(11) . . ?
N1 Sm1 C58 97.07(9) . . ?
N2 Sm1 C51 138.38(12) . . ?
N1 Sm1 C51 109.25(10) . . ?
C58 Sm1 C51 30.83(13) . . ?
N2 Sm1 C52 117.16(11) . . ?
N1 Sm1 C52 132.10(11) . . ?
C58 Sm1 C52 59.17(13) . . ?
C51 Sm1 C52 31.20(13) . . ?
N2 Sm1 C57 162.79(11) . . ?
N1 Sm1 C57 99.75(10) . . ?
C58 Sm1 C57 30.30(13) . . ?
C51 Sm1 C57 58.30(14) . . ?
C52 Sm1 C57 79.63(13) . . ?
N2 Sm1 C56 139.26(12) . . ?
N1 Sm1 C56 115.71(11) . . ?
C58 Sm1 C56 58.20(14) . . ?
C51 Sm1 C56 79.34(13) . . ?
C52 Sm1 C56 87.86(13) . . ?
C57 Sm1 C56 30.55(14) . . ?
N2 Sm1 C53 105.12(11) . . ?
N1 Sm1 C53 160.42(13) . . ?
C58 Sm1 C53 79.96(12) . . ?
C51 Sm1 C53 59.27(13) . . ?
C52 Sm1 C53 31.14(14) . . ?
C57 Sm1 C53 87.45(12) . . ?
C56 Sm1 C53 79.35(14) . . ?
N2 Sm1 C55 118.32(12) . . ?
N1 Sm1 C55 140.54(12) . . ?
C58 Sm1 C55 79.17(13) . . ?
C51 Sm1 C55 87.57(12) . . ?
C52 Sm1 C55 79.66(13) . . ?
C57 Sm1 C55 58.34(14) . . ?
C56 Sm1 C55 30.68(14) . . ?
C53 Sm1 C55 58.30(15) . . ?
N2 Sm1 C54 105.49(11) . . ?
N1 Sm1 C54 168.71(12) . . ?
C58 Sm1 C54 87.72(12) . . ?
C51 Sm1 C54 79.96(12) . . ?
C52 Sm1 C54 59.01(14) . . ?
C57 Sm1 C54 79.27(13) . . ?
C56 Sm1 C54 58.48(15) . . ?
C53 Sm1 C54 30.64(15) . . ?
C55 Sm1 C54 30.52(15) . . ?
N2 Sm1 C6 27.19(9) . . ?
N1 Sm1 C6 99.42(9) . . ?
C58 Sm1 C6 156.85(11) . . ?
C51 Sm1 C6 126.81(12) . . ?
C52 Sm1 C6 97.68(12) . . ?
C57 Sm1 C6 156.18(12) . . ?
C56 Sm1 C6 126.34(13) . . ?
C53 Sm1 C6 79.06(12) . . ?
C55 Sm1 C6 97.84(13) . . ?
C54 Sm1 C6 79.15(12) . . ?
C2 N1 C24 117.7(2) . . ?
C2 N1 Sm1 135.08(19) . . ?
C24 N1 Sm1 107.19(16) . . ?
C4 N2 C6 120.6(3) . . ?
C4 N2 Sm1 136.7(2) . . ?
C6 N2 Sm1 102.7(2) . . ?
N1 C2 C3 123.7(3) . . ?
N1 C2 C1 121.4(3) . . ?
C3 C2 C1 114.9(3) . . ?
C4 C3 C2 128.5(3) . . ?
N2 C4 C3 123.4(3) . . ?
N2 C4 C5 121.0(3) . . ?
C3 C4 C5 115.6(3) . . ?
C11 C6 C7 121.4(3) . . ?
C11 C6 N2 120.6(3) . . ?
C7 C6 N2 117.8(3) . . ?
C11 C6 Sm1 111.1(2) . . ?
C7 C6 Sm1 101.4(2) . . ?
N2 C6 Sm1 50.13(15) . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 C12 121.4(3) . . ?
C6 C7 C12 120.4(3) . . ?
C9 C8 C7 121.2(4) . . ?
C8 C9 C10 120.3(4) . . ?
C9 C10 C11 121.2(4) . . ?
C10 C11 C6 117.7(3) . . ?
C10 C11 C18 119.8(3) . . ?
C6 C11 C18 122.4(3) . . ?
C7 C12 C13 114.4(3) . . ?
C7 C12 C17 113.1(3) . . ?
C13 C12 C17 109.9(3) . . ?
C12 C13 C14 110.9(3) . . ?
C15 C14 C13 111.3(4) . . ?
C14 C15 C16 112.0(4) . . ?
C15 C16 C17 111.1(4) . . ?
C16 C17 C12 111.4(3) . . ?
C19 C18 C11 112.7(3) . . ?
C19 C18 C23 110.1(3) . . ?
C11 C18 C23 111.8(3) . . ?
C18 C19 C20 113.1(4) . . ?
C21 C20 C19 110.9(3) . . ?
C22 C21 C20 111.1(4) . . ?
C21 C22 C23 111.0(4) . . ?
C22 C23 C18 110.9(3) . . ?
C25 C24 C29 121.0(3) . . ?
C25 C24 N1 120.9(3) . . ?
C29 C24 N1 118.0(3) . . ?
C26 C25 C24 118.2(3) . . ?
C26 C25 C30 119.2(3) . . ?
C24 C25 C30 122.6(3) . . ?
C27 C26 C25 121.2(3) . . ?
C26 C27 C28 120.1(3) . . ?
C27 C28 C29 120.9(3) . . ?
C28 C29 C24 118.5(3) . . ?
C28 C29 C36 121.1(3) . . ?
C24 C29 C36 120.3(3) . . ?
C25 C30 C31 114.0(2) . . ?
C25 C30 C35 110.7(3) . . ?
C31 C30 C35 108.7(3) . . ?
C32 C31 C30 112.1(3) . . ?
C31 C32 C33 111.8(3) . . ?
C32 C33 C34 111.0(3) . . ?
C35 C34 C33 110.4(3) . . ?
C34 C35 C30 111.2(3) . . ?
C29 C36 C37 114.8(3) . . ?
C29 C36 C41 112.8(3) . . ?
C37 C36 C41 108.5(3) . . ?
C36 C37 C38 110.5(3) . . ?
C39 C38 C37 110.7(3) . . ?
C38 C39 C40 111.3(3) . . ?
C41 C40 C39 112.3(3) . . ?
C40 C41 C36 110.3(3) . . ?
C58 C51 C52 134.9(4) . . ?
C58 C51 Sm1 74.6(2) . . ?
C52 C51 Sm1 74.5(2) . . ?
C51 C52 C53 134.5(4) . . ?
C51 C52 Sm1 74.3(2) . . ?
C53 C52 Sm1 75.5(2) . . ?
C54 C53 C52 134.6(4) . . ?
C54 C53 Sm1 74.8(2) . . ?
C52 C53 Sm1 73.4(2) . . ?
C55 C54 C53 134.8(4) . . ?
C55 C54 Sm1 74.6(2) . . ?
C53 C54 Sm1 74.6(2) . . ?
C54 C55 C56 135.3(4) . . ?
C54 C55 Sm1 74.8(3) . . ?
C56 C55 Sm1 74.2(2) . . ?
C57 C56 C55 134.9(4) . . ?
C57 C56 Sm1 74.5(2) . . ?
C55 C56 Sm1 75.1(3) . . ?
C58 C57 C56 135.6(4) . . ?
C58 C57 Sm1 74.3(2) . . ?
C56 C57 Sm1 75.0(2) . . ?
C57 C58 C51 135.4(4) . . ?
C57 C58 Sm1 75.4(2) . . ?
C51 C58 Sm1 74.6(2) . . ?
N3 Sm2 N4 73.97(8) . . ?
N3 Sm2 C115 139.08(10) . . ?
N4 Sm2 C115 107.35(11) . . ?
N3 Sm2 C114 161.96(10) . . ?
N4 Sm2 C114 94.13(9) . . ?
C115 Sm2 C114 31.32(11) . . ?
N3 Sm2 C112 138.08(12) . . ?
N4 Sm2 C112 113.39(11) . . ?
C115 Sm2 C112 80.36(14) . . ?
C114 Sm2 C112 58.92(13) . . ?
N3 Sm2 C111 117.59(12) . . ?
N4 Sm2 C111 139.85(13) . . ?
C115 Sm2 C111 88.30(16) . . ?
C114 Sm2 C111 80.27(13) . . ?
C112 Sm2 C111 31.55(12) . . ?
N3 Sm2 C113 160.71(11) . . ?
N4 Sm2 C113 96.47(9) . . ?
C115 Sm2 C113 59.38(12) . . ?
C114 Sm2 C113 30.86(12) . . ?
C112 Sm2 C113 30.90(12) . . ?
C111 Sm2 C113 59.51(12) . . ?
N3 Sm2 C116 118.62(10) . . ?
N4 Sm2 C116 130.76(14) . . ?
C115 Sm2 C116 30.65(14) . . ?
C114 Sm2 C116 59.18(12) . . ?
C112 Sm2 C116 88.63(14) . . ?
C111 Sm2 C116 80.00(17) . . ?
C113 Sm2 C116 80.40(12) . . ?
N3 Sm2 C118 106.12(10) . . ?
N4 Sm2 C118 170.83(15) . . ?
C115 Sm2 C118 78.76(16) . . ?
C114 Sm2 C118 87.80(12) . . ?
C112 Sm2 C118 60.20(13) . . ?
C111 Sm2 C118 31.81(16) . . ?
C113 Sm2 C118 80.63(11) . . ?
C116 Sm2 C118 57.58(18) . . ?
N3 Sm2 C117 106.90(11) . . ?
N4 Sm2 C117 158.86(14) . . ?
C115 Sm2 C117 57.64(16) . . ?
C114 Sm2 C117 79.28(13) . . ?
C112 Sm2 C117 80.56(13) . . ?
C111 Sm2 C117 59.31(17) . . ?
C113 Sm2 C117 88.11(11) . . ?
C116 Sm2 C117 29.80(16) . . ?
C118 Sm2 C117 30.26(17) . . ?
C62 N3 C84 119.7(2) . . ?
C62 N3 Sm2 136.66(19) . . ?
C84 N3 Sm2 103.54(18) . . ?
C64 N4 C66 116.9(2) . . ?
C64 N4 Sm2 131.87(19) . . ?
C66 N4 Sm2 111.12(16) . . ?
N3 C62 C63 122.8(3) . . ?
N3 C62 C61 120.8(3) . . ?
C63 C62 C61 116.4(3) . . ?
C62 C63 C64 129.3(3) . . ?
N4 C64 C63 125.4(3) . . ?
N4 C64 C65 120.4(3) . . ?
C63 C64 C65 114.2(2) . . ?
C71 C66 C67 120.7(3) . . ?
C71 C66 N4 120.6(3) . . ?
C67 C66 N4 118.7(3) . . ?
C68 C67 C66 118.4(3) . . ?
C68 C67 C72 118.4(7) . . ?
C66 C67 C72 122.8(7) . . ?
C68 C67 C272 120.5(9) . . ?
C66 C67 C272 120.7(9) . . ?
C69 C68 C67 121.2(3) . . ?
C68 C69 C70 120.0(3) . . ?
C69 C70 C71 121.2(3) . . ?
C70 C71 C66 118.5(3) . . ?
C70 C71 C78 117.8(7) . . ?
C66 C71 C78 123.5(7) . . ?
C70 C71 C278 121.6(10) . . ?
C66 C71 C278 119.3(10) . . ?
C67 C72 C73 110.8(8) . . ?
C67 C72 C77 115.3(9) . . ?
C73 C72 C77 107.8(8) . . ?
C72 C73 C74 111.8(9) . . ?
C75 C74 C73 112.5(10) . . ?
C74 C75 C76 111.1(8) . . ?
C75 C76 C77 110.9(6) . . ?
C76 C77 C72 111.7(7) . . ?
C71 C78 C79 117.2(11) . . ?
C71 C78 C83 108.6(10) . . ?
C79 C78 C83 108.4(9) . . ?
C78 C79 C80 111.9(10) . . ?
C81 C80 C79 110.4(10) . . ?
C80 C81 C82 110.3(10) . . ?
C83 C82 C81 112.7(10) . . ?
C82 C83 C78 112.9(9) . . ?
C273 C272 C277 109.0(12) . . ?
C273 C272 C67 115.6(15) . . ?
C277 C272 C67 111.6(11) . . ?
C272 C273 C274 111.1(12) . . ?
C275 C274 C273 110.4(13) . . ?
C274 C275 C276 110.2(11) . . ?
C275 C276 C277 111.9(9) . . ?
C272 C277 C276 111.6(10) . . ?
C279 C278 C283 107.5(14) . . ?
C279 C278 C71 106.0(16) . . ?
C283 C278 C71 115.1(18) . . ?
C278 C279 C280 112.4(14) . . ?
C281 C280 C279 109.6(16) . . ?
C280 C281 C282 108.9(16) . . ?
C281 C282 C283 111.5(15) . . ?
C278 C283 C282 110.6(13) . . ?
C85 C84 C89 121.5(3) . . ?
C85 C84 N3 121.0(3) . . ?
C89 C84 N3 117.3(3) . . ?
C86 C85 C84 117.8(3) . . ?
C86 C85 C90 119.4(3) . . ?
C84 C85 C90 122.7(3) . . ?
C87 C86 C85 121.3(3) . . ?
C88 C87 C86 120.5(3) . . ?
C87 C88 C89 120.8(3) . . ?
C88 C89 C84 118.1(3) . . ?
C88 C89 C96 121.1(3) . . ?
C84 C89 C96 120.8(3) . . ?
C85 C90 C95 112.2(3) . . ?
C85 C90 C91 111.8(3) . . ?
C95 C90 C91 109.7(3) . . ?
C92 C91 C90 111.6(4) . . ?
C93 C92 C91 112.1(3) . . ?
C92 C93 C94 111.1(3) . . ?
C93 C94 C95 111.0(4) . . ?
C90 C95 C94 112.6(3) . . ?
C89 C96 C97 115.1(3) . . ?
C89 C96 C101 113.1(3) . . ?
C97 C96 C101 108.8(3) . . ?
C98 C97 C96 111.0(3) . . ?
C99 C98 C97 111.3(3) . . ?
C98 C99 C100 111.2(3) . . ?
C101 C100 C99 112.2(3) . . ?
C100 C101 C96 110.5(3) . . ?
C112 C111 C118 134.1(5) . . ?
C112 C111 Sm2 74.2(2) . . ?
C118 C111 Sm2 75.1(2) . . ?
C113 C112 C111 134.6(4) . . ?
C113 C112 Sm2 74.8(2) . . ?
C111 C112 Sm2 74.3(2) . . ?
C114 C113 C112 134.5(3) . . ?
C114 C113 Sm2 74.24(19) . . ?
C112 C113 Sm2 74.3(2) . . ?
C113 C114 C115 135.1(4) . . ?
C113 C114 Sm2 74.9(2) . . ?
C115 C114 Sm2 74.1(2) . . ?
C116 C115 C114 135.9(5) . . ?
C116 C115 Sm2 75.7(3) . . ?
C114 C115 Sm2 74.5(2) . . ?
C117 C116 C115 135.0(5) . . ?
C117 C116 Sm2 75.8(3) . . ?
C115 C116 Sm2 73.6(2) . . ?
C116 C117 C118 135.9(4) . . ?
C116 C117 Sm2 74.4(2) . . ?
C118 C117 Sm2 74.5(2) . . ?
C117 C118 C111 134.8(4) . . ?
C117 C118 Sm2 75.2(2) . . ?
C111 C118 Sm2 73.0(2) . . ?
C127 C122 C123 119.1(4) . . ?
C127 C122 C121 119.7(5) . . ?
C123 C122 C121 121.1(5) . . ?
C124 C123 C122 119.6(4) . . ?
C125 C124 C123 121.2(4) . . ?
C124 C125 C126 118.3(4) . . ?
C127 C126 C125 121.6(4) . . ?
C126 C127 C122 120.0(4) . . ?
C137 C132 C133 120.2(8) . . ?
C137 C132 C131 119.2(7) . . ?
C133 C132 C131 120.7(7) . . ?
C132 C133 C134 120.6(9) . . ?
C135 C134 C133 118.3(7) . . ?
C136 C135 C134 119.0(6) . . ?
C135 C136 C137 120.9(8) . . ?
C132 C137 C136 121.0(9) . . ?
C143 C142 C147 119.8(13) . . ?
C143 C142 C141 119.3(13) . . ?
C147 C142 C141 120.9(13) . . ?
C142 C143 C144 119.1(15) . . ?
C145 C144 C143 121.6(15) . . ?
C144 C145 C146 119.2(18) . . ?
C147 C146 C145 119.5(16) . . ?
C142 C147 C146 120.6(15) . . ?



# END of CIF