#\#CIF_1.1

data_s22gr21_abs

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

_chemical_formula_sum                   'C95 H128 N4 Sm2'
_chemical_formula_moiety                'C88 H120 N4 Sm2, C7 H8'
_chemical_formula_weight                1626.71

#----------------------------------------------------------------------------#
#                   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                          15.4607(5)
_cell_length_b                          13.3650(5)
_cell_length_c                          20.7874(8)
_cell_angle_alpha                       90
_cell_angle_beta                        106.363(4)
_cell_angle_gamma                       90
_cell_volume                            4121.3(3)
_cell_formula_units_Z                   2
_cell_measurement_temperature           120(2)
_cell_measurement_reflns_used           5800
_cell_measurement_theta_min             4.435
_cell_measurement_theta_max             72.571

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

_exptl_crystal_description              plate
_exptl_crystal_colour                   brown
_exptl_crystal_size_max                 0.138
_exptl_crystal_size_mid                 0.108
_exptl_crystal_size_min                 0.024
_exptl_crystal_density_diffrn           1.311
_exptl_crystal_F_000                    1700
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
0 1 13 0.012
0 -1 -13 0.012
-9 4 3 0.0619
-2 8 -3 0.0606
-7 -6 2 0.0162
9 -2 1 0.041


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

_exptl_absorpt_coefficient_mu           10.934
_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         0.329
_exptl_absorpt_correction_T_max         0.822
_shelx_estimated_absorpt_T_min          0.314
_shelx_estimated_absorpt_T_max          0.779

#----------------------------------------------------------------------------#
#                   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             0.0150165
_diffrn_orient_matrix_ub_12             0.007269
_diffrn_orient_matrix_ub_13             -0.0701134
_diffrn_orient_matrix_ub_21             -0.0427325
_diffrn_orient_matrix_ub_22             -0.104093
_diffrn_orient_matrix_ub_23             -0.0176408
_diffrn_orient_matrix_ub_31             -0.0934409
_diffrn_orient_matrix_ub_32             0.0488096
_diffrn_orient_matrix_ub_33             -0.0271791
_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         0.0933
_diffrn_reflns_av_unetI/netI            0.1541
_diffrn_reflns_number                   28615
_diffrn_reflns_limit_h_min              -18
_diffrn_reflns_limit_h_max              17
_diffrn_reflns_limit_k_min              -11
_diffrn_reflns_limit_k_max              16
_diffrn_reflns_limit_l_min              -25
_diffrn_reflns_limit_l_max              25
_diffrn_reflns_theta_min                3.982
_diffrn_reflns_theta_max                73.162
_diffrn_reflns_theta_full               67.684
_diffrn_measured_fraction_theta_full
                                        0.999
_diffrn_measured_fraction_theta_max
                                        0.99
_diffrn_reflns_Laue_measured_fraction_full
                                        0.999
_diffrn_reflns_Laue_measured_fraction_max
                                        0.99
_diffrn_reflns_point_group_measured_fraction_full
                                        0.999
_diffrn_reflns_point_group_measured_fraction_max
                                        0.99
_reflns_Friedel_coverage                0
_reflns_number_total                    8182
_reflns_number_gt                       5643
_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)+(0.0907P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_number_reflns                8182
_refine_ls_number_parameters            443
_refine_ls_number_restraints            1
_refine_ls_R_factor_all                 0.0956
_refine_ls_R_factor_gt                  0.0633
_refine_ls_wR_factor_ref                0.1715
_refine_ls_wR_factor_gt                 0.1523
_refine_ls_goodness_of_fit_ref          1.013
_refine_ls_restrained_S_all             1.013
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.442
_refine_diff_density_min                -1.296
_refine_diff_density_rms                0.117

#----------------------------------------------------------------------------#
#                   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 0.62336(2) 0.03906(3) 0.98627(2) 0.03439(13) Uani 1 1 d . . . . .
N1 N 0.6978(4) 0.0732(4) 0.9000(3) 0.0307(11) Uani 1 1 d . . . . .
N2 N 0.7777(3) 0.0882(4) 1.0408(3) 0.0292(11) Uani 1 1 d . . . . .
C1 C 0.7973(5) 0.1211(7) 0.8300(4) 0.0434(17) Uani 1 1 d . . . . .
H1A H 0.787358 0.192012 0.818251 0.052 Uiso 1 1 calc R U . . .
H1B H 0.756689 0.080146 0.795242 0.052 Uiso 1 1 calc R U . . .
H1C H 0.859947 0.103432 0.833394 0.052 Uiso 1 1 calc R U . . .
C2 C 0.7784(4) 0.1019(6) 0.8972(3) 0.0347(14) Uani 1 1 d . . . . .
C3 C 0.8512(4) 0.1157(6) 0.9547(3) 0.0336(14) Uani 1 1 d . . . . .
H3 H 0.907434 0.130502 0.946705 0.04 Uiso 1 1 calc R U . . .
C4 C 0.8521(4) 0.1107(6) 1.0224(4) 0.0352(14) Uani 1 1 d . . . . .
C5 C 0.9408(5) 0.1285(6) 1.0740(4) 0.0436(17) Uani 1 1 d . . . . .
H5A H 0.967254 0.064279 1.092221 0.052 Uiso 1 1 calc R U . . .
H5B H 0.931217 0.169836 1.110353 0.052 Uiso 1 1 calc R U . . .
H5C H 0.981892 0.163157 1.053142 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7806(4) 0.0888(6) 1.1101(3) 0.0333(14) Uani 1 1 d . . . . .
C7 C 0.8063(5) 0.0028(7) 1.1497(4) 0.0396(15) Uani 1 1 d . . . . .
C8 C 0.7992(6) 0.0025(8) 1.2151(4) 0.053(2) Uani 1 1 d . . . . .
H8 H 0.815639 -0.055571 1.242128 0.063 Uiso 1 1 calc R U . . .
C9 C 0.7681(6) 0.0870(9) 1.2410(4) 0.062(3) Uani 1 1 d . . . . .
H9 H 0.764783 0.086897 1.285937 0.074 Uiso 1 1 calc R U . . .
C10 C 0.7422(6) 0.1702(8) 1.2017(4) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.720413 0.227034 1.219736 0.062 Uiso 1 1 calc R U . . .
C11 C 0.7471(4) 0.1731(6) 1.1365(4) 0.0396(16) Uani 1 1 d . . . . .
C12 C 0.8377(5) -0.0924(6) 1.1217(4) 0.0411(16) Uani 1 1 d . . . . .
H12 H 0.84526 -0.075408 1.076776 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7681(5) -0.1771(7) 1.1114(5) 0.0487(19) Uani 1 1 d . . . . .
H13A H 0.756819 -0.192954 1.154888 0.058 Uiso 1 1 calc R U . . .
H13B H 0.710552 -0.153988 1.080317 0.058 Uiso 1 1 calc R U . . .
C14 C 0.7986(5) -0.2708(7) 1.0835(5) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.752817 -0.32386 1.07989 0.063 Uiso 1 1 calc R U . . .
H14B H 0.803354 -0.256868 1.037811 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8879(5) -0.3075(7) 1.1265(5) 0.0482(18) Uani 1 1 d . . . . .
H15A H 0.907142 -0.366473 1.105173 0.058 Uiso 1 1 calc R U . . .
H15B H 0.88199 -0.328296 1.17078 0.058 Uiso 1 1 calc R U . . .
C16 C 0.9585(5) -0.2253(7) 1.1358(5) 0.0501(19) Uani 1 1 d . . . . .
H16A H 0.967953 -0.208914 1.091782 0.06 Uiso 1 1 calc R U . . .
H16B H 1.016434 -0.249859 1.165531 0.06 Uiso 1 1 calc R U . . .
C17 C 0.9302(5) -0.1308(7) 1.1660(4) 0.0457(18) Uani 1 1 d . . . . .
H17A H 0.97639 -0.078145 1.169589 0.055 Uiso 1 1 calc R U . . .
H17B H 0.925899 -0.145487 1.211658 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7119(5) 0.2640(6) 1.0923(4) 0.0386(15) Uani 1 1 d . . . . .
H18 H 0.694333 0.239354 1.044993 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6278(5) 0.3118(6) 1.1037(4) 0.0428(17) Uani 1 1 d . . . . .
H19A H 0.581129 0.259777 1.100294 0.051 Uiso 1 1 calc R U . . .
H19B H 0.6428 0.340485 1.149379 0.051 Uiso 1 1 calc R U . . .
C20 C 0.5906(5) 0.3939(7) 1.0524(4) 0.0457(18) Uani 1 1 d . . . . .
H20A H 0.571887 0.364491 1.006883 0.055 Uiso 1 1 calc R U . . .
H20B H 0.536828 0.424229 1.061522 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6612(6) 0.4743(7) 1.0555(4) 0.051(2) Uani 1 1 d . . . . .
H21A H 0.674938 0.5088 1.099405 0.062 Uiso 1 1 calc R U . . .
H21B H 0.637099 0.524569 1.020005 0.062 Uiso 1 1 calc R U . . .
C22 C 0.7474(6) 0.4294(7) 1.0463(5) 0.056(2) Uani 1 1 d . . . . .
H22A H 0.793793 0.482381 1.052129 0.067 Uiso 1 1 calc R U . . .
H22B H 0.735374 0.402757 1.000143 0.067 Uiso 1 1 calc R U . . .
C23 C 0.7830(5) 0.3455(7) 1.0966(5) 0.053(2) Uani 1 1 d . . . . .
H23A H 0.801235 0.373652 1.142495 0.063 Uiso 1 1 calc R U . . .
H23B H 0.837084 0.315442 1.087721 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6265(4) 0.0564(6) 0.8401(3) 0.0330(15) Uani 1 1 d . . . . .
C25 C 0.6020(5) -0.0442(7) 0.8217(4) 0.0419(16) Uani 1 1 d . . . . .
C26 C 0.5263(6) -0.0624(7) 0.7689(4) 0.057(2) Uani 1 1 d . . . . .
H26 H 0.5094 -0.129595 0.756599 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4746(7) 0.0144(8) 0.7337(5) 0.068(3) Uani 1 1 d . . . . .
H27 H 0.424076 0.000247 0.69651 0.081 Uiso 1 1 calc R U . . .
C28 C 0.4967(6) 0.1117(7) 0.7528(4) 0.052(2) Uani 1 1 d . . . . .
H28 H 0.459807 0.164456 0.729474 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5727(4) 0.1346(6) 0.8060(4) 0.0377(15) Uani 1 1 d . . . . .
C30 C 0.6562(4) -0.1309(6) 0.8610(3) 0.0381(16) Uani 1 1 d . . . . .
H30 H 0.674668 -0.110424 0.909266 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6049(5) -0.2282(7) 0.8570(4) 0.0444(17) Uani 1 1 d . . . . .
H31A H 0.588321 -0.253184 0.810235 0.053 Uiso 1 1 calc R U . . .
H31B H 0.548465 -0.216083 0.869389 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6606(5) -0.3076(7) 0.9034(4) 0.0477(18) Uani 1 1 d . . . . .
H32A H 0.673397 -0.284897 0.950511 0.057 Uiso 1 1 calc R U . . .
H32B H 0.625616 -0.370549 0.898719 0.057 Uiso 1 1 calc R U . . .
C33 C 0.7489(6) -0.3270(7) 0.8869(5) 0.055(2) Uani 1 1 d . . . . .
H33A H 0.736221 -0.35911 0.842323 0.066 Uiso 1 1 calc R U . . .
H33B H 0.786282 -0.37355 0.920453 0.066 Uiso 1 1 calc R U . . .
C34 C 0.8015(5) -0.2291(8) 0.8868(5) 0.053(2) Uani 1 1 d . . . . .
H34A H 0.822425 -0.202622 0.933043 0.064 Uiso 1 1 calc R U . . .
H34B H 0.855255 -0.243285 0.871358 0.064 Uiso 1 1 calc R U . . .
C35 C 0.7438(5) -0.1505(7) 0.8413(4) 0.0426(17) Uani 1 1 d . . . . .
H35A H 0.728575 -0.173558 0.79423 0.051 Uiso 1 1 calc R U . . .
H35B H 0.778416 -0.08741 0.844781 0.051 Uiso 1 1 calc R U . . .
C36 C 0.5915(5) 0.2441(6) 0.8237(3) 0.0375(15) Uani 1 1 d . . . . .
H36 H 0.649303 0.248259 0.860367 0.045 Uiso 1 1 calc R U . . .
C37 C 0.5169(6) 0.2905(6) 0.8498(4) 0.0466(18) Uani 1 1 d . . . . .
H37A H 0.457961 0.280803 0.815966 0.056 Uiso 1 1 calc R U . . .
H37B H 0.514809 0.255471 0.891267 0.056 Uiso 1 1 calc R U . . .
C38 C 0.5320(8) 0.4022(7) 0.8645(5) 0.062(2) Uani 1 1 d . . . . .
H38A H 0.586804 0.411452 0.902487 0.074 Uiso 1 1 calc R U . . .
H38B H 0.48019 0.429777 0.87788 0.074 Uiso 1 1 calc R U . . .
C39 C 0.5427(8) 0.4599(8) 0.8036(5) 0.067(3) Uani 1 1 d . . . . .
H39A H 0.485509 0.45721 0.767072 0.081 Uiso 1 1 calc R U . . .
H39B H 0.556317 0.530891 0.815808 0.081 Uiso 1 1 calc R U . . .
C40 C 0.6175(7) 0.4155(9) 0.7795(6) 0.075(3) Uani 1 1 d . . . . .
H40A H 0.675616 0.424999 0.814321 0.09 Uiso 1 1 calc R U . . .
H40B H 0.621089 0.451065 0.738562 0.09 Uiso 1 1 calc R U . . .
C41 C 0.6028(6) 0.3043(8) 0.7642(5) 0.060(2) Uani 1 1 d . . . . .
H41A H 0.654821 0.277562 0.750747 0.072 Uiso 1 1 calc R U . . .
H41B H 0.548292 0.2957 0.725813 0.072 Uiso 1 1 calc R U . . .
C51 C 0.5238(5) -0.1056(6) 0.9983(3) 0.0384(15) Uani 1 1 d . . . . .
H51 H 0.541501 -0.173535 0.997231 0.046 Uiso 1 1 calc R U . . .
C52 C 0.4762(5) -0.0533(6) 0.9371(4) 0.0426(17) Uani 1 1 d . . . . .
H52 H 0.4582 -0.08885 0.895915 0.051 Uiso 1 1 calc R U . . .
C53 C 0.4563(4) 0.0503(7) 0.9384(3) 0.0387(16) Uani 1 1 d . . . . .
H53 H 0.429722 0.084266 0.897466 0.046 Uiso 1 1 calc R U . . .
C61 C 1.1153(19) 0.5631(18) 1.1159(14) 0.096(8) Uiso 0.5 1 d D . P A -1
H61A H 1.097571 0.535119 1.153897 0.115 Uiso 0.5 1 calc R U P A -1
H61B H 1.114135 0.636372 1.118008 0.115 Uiso 0.5 1 calc R U P A -1
H61C H 1.176341 0.540694 1.117922 0.115 Uiso 0.5 1 calc R U P A -1
C62 C 1.0481(8) 0.5269(10) 1.0489(5) 0.064(5) Uiso 0.5 1 d G . P A -1
C63 C 1.0050(8) 0.4349(9) 1.0449(5) 0.045(4) Uiso 0.5 1 d DG . P A -1
H63 H 1.014915 0.393855 1.083632 0.054 Uiso 0.5 1 calc R U P A -1
C64 C 0.9475(8) 0.4028(9) 0.9842(6) 0.056(4) Uiso 0.5 1 d G . P A -1
H64 H 0.918094 0.339925 0.98152 0.067 Uiso 0.5 1 calc R U P A -1
C65 C 0.9331(9) 0.4628(12) 0.9276(5) 0.065(5) Uiso 0.5 1 d G . P A -1
H65 H 0.893775 0.440928 0.886129 0.079 Uiso 0.5 1 calc R U P A -1
C66 C 0.9762(10) 0.5549(12) 0.9316(5) 0.076(6) Uiso 0.5 1 d G . P A -1
H66 H 0.966277 0.595863 0.892849 0.092 Uiso 0.5 1 calc R U P A -1
C67 C 1.0337(10) 0.5869(9) 0.9922(6) 0.066(5) Uiso 0.5 1 d DG . P A -1
H67 H 1.063098 0.649795 0.994961 0.079 Uiso 0.5 1 calc R U P A -1



#----------------------------------------------------------------------------#
#                   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 2.426(5) . ?
Sm1 N1 2.431(5) . ?
Sm1 C53 2.497(6) . ?
Sm1 C52 2.514(7) 3_657 ?
Sm1 C51 2.527(8) . ?
Sm1 C52 2.537(8) . ?
Sm1 C51 2.546(7) 3_657 ?
Sm1 C53 2.546(7) 3_657 ?
Sm1 C24 3.062(6) . ?
N1 C2 1.322(8) . ?
N1 C24 1.429(8) . ?
N2 C4 1.345(8) . ?
N2 C6 1.427(8) . ?
C1 C2 1.528(9) . ?
C2 C3 1.403(10) . ?
C3 C4 1.406(10) . ?
C4 C5 1.504(9) . ?
C6 C7 1.406(11) . ?
C6 C11 1.414(11) . ?
C7 C8 1.394(11) . ?
C7 C12 1.534(12) . ?
C8 C9 1.393(14) . ?
C9 C10 1.372(14) . ?
C10 C11 1.379(11) . ?
C11 C18 1.527(11) . ?
C12 C13 1.535(11) . ?
C12 C17 1.553(10) . ?
C13 C14 1.511(13) . ?
C14 C15 1.501(11) . ?
C15 C16 1.522(11) . ?
C16 C17 1.529(12) . ?
C18 C19 1.525(9) . ?
C18 C23 1.533(11) . ?
C19 C20 1.525(12) . ?
C20 C21 1.521(12) . ?
C21 C22 1.522(12) . ?
C22 C23 1.527(12) . ?
C24 C29 1.398(11) . ?
C24 C25 1.419(11) . ?
C25 C26 1.383(11) . ?
C25 C30 1.525(11) . ?
C26 C27 1.378(14) . ?
C27 C28 1.374(14) . ?
C28 C29 1.401(11) . ?
C29 C36 1.517(11) . ?
C30 C31 1.514(11) . ?
C30 C35 1.544(9) . ?
C31 C32 1.527(12) . ?
C32 C33 1.521(11) . ?
C33 C34 1.540(13) . ?
C34 C35 1.522(11) . ?
C36 C41 1.526(10) . ?
C36 C37 1.537(10) . ?
C37 C38 1.528(12) . ?
C38 C39 1.531(14) . ?
C39 C40 1.506(16) . ?
C40 C41 1.523(16) . ?
C51 C52 1.457(10) . ?
C51 C53 1.464(10) 3_657 ?
C52 C53 1.419(12) . ?
C61 C62 1.56(3) . ?
C62 C63 1.39 . ?
C62 C67 1.39 . ?
C63 C64 1.39 . ?
C64 C65 1.39 . ?
C65 C66 1.39 . ?
C66 C67 1.39 . ?

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 71.73(18) . . ?
N2 Sm1 C53 160.2(3) . . ?
N1 Sm1 C53 110.2(2) . . ?
N2 Sm1 C52 112.4(2) . 3_657 ?
N1 Sm1 C52 162.6(2) . 3_657 ?
C53 Sm1 C52 59.9(2) . 3_657 ?
N2 Sm1 C51 135.0(2) . . ?
N1 Sm1 C51 130.1(2) . . ?
C53 Sm1 C51 59.7(3) . . ?
C52 Sm1 C51 59.8(3) 3_657 . ?
N2 Sm1 C52 166.5(2) . . ?
N1 Sm1 C52 110.6(2) . . ?
C53 Sm1 C52 32.7(3) . . ?
C52 Sm1 C52 69.7(3) 3_657 . ?
C51 Sm1 C52 33.4(2) . . ?
N2 Sm1 C51 130.0(2) . 3_657 ?
N1 Sm1 C51 130.7(2) . 3_657 ?
C53 Sm1 C51 33.7(2) . 3_657 ?
C52 Sm1 C51 33.5(2) 3_657 3_657 ?
C51 Sm1 C51 70.4(3) . 3_657 ?
C52 Sm1 C51 59.2(2) . 3_657 ?
N2 Sm1 C53 114.96(19) . 3_657 ?
N1 Sm1 C53 162.4(2) . 3_657 ?
C53 Sm1 C53 69.4(3) . 3_657 ?
C52 Sm1 C53 32.6(3) 3_657 3_657 ?
C51 Sm1 C53 33.5(2) . 3_657 ?
C52 Sm1 C53 59.0(2) . 3_657 ?
C51 Sm1 C53 58.8(2) 3_657 3_657 ?
N2 Sm1 C24 98.91(17) . . ?
N1 Sm1 C24 27.18(17) . . ?
C53 Sm1 C24 84.5(2) . . ?
C52 Sm1 C24 143.8(2) 3_657 . ?
C51 Sm1 C24 109.7(2) . . ?
C52 Sm1 C24 84.3(2) . . ?
C51 Sm1 C24 111.3(2) 3_657 . ?
C53 Sm1 C24 142.3(2) 3_657 . ?
C2 N1 C24 120.9(5) . . ?
C2 N1 Sm1 137.3(5) . . ?
C24 N1 Sm1 101.8(4) . . ?
C4 N2 C6 120.0(5) . . ?
C4 N2 Sm1 137.3(4) . . ?
C6 N2 Sm1 102.7(4) . . ?
N1 C2 C3 122.8(6) . . ?
N1 C2 C1 120.9(6) . . ?
C3 C2 C1 116.3(6) . . ?
C2 C3 C4 128.7(6) . . ?
N2 C4 C3 121.9(6) . . ?
N2 C4 C5 120.9(6) . . ?
C3 C4 C5 117.2(6) . . ?
C7 C6 C11 119.9(6) . . ?
C7 C6 N2 120.6(7) . . ?
C11 C6 N2 119.1(6) . . ?
C8 C7 C6 119.1(8) . . ?
C8 C7 C12 119.2(8) . . ?
C6 C7 C12 121.6(6) . . ?
C9 C8 C7 120.3(8) . . ?
C10 C9 C8 120.1(8) . . ?
C9 C10 C11 121.4(8) . . ?
C10 C11 C6 119.2(8) . . ?
C10 C11 C18 120.3(8) . . ?
C6 C11 C18 120.5(6) . . ?
C7 C12 C13 112.3(6) . . ?
C7 C12 C17 112.8(7) . . ?
C13 C12 C17 109.4(7) . . ?
C14 C13 C12 112.4(7) . . ?
C15 C14 C13 112.1(8) . . ?
C14 C15 C16 110.2(7) . . ?
C15 C16 C17 111.7(7) . . ?
C16 C17 C12 110.6(7) . . ?
C19 C18 C11 114.5(6) . . ?
C19 C18 C23 108.8(7) . . ?
C11 C18 C23 113.8(6) . . ?
C20 C19 C18 111.4(6) . . ?
C21 C20 C19 110.7(6) . . ?
C20 C21 C22 111.1(7) . . ?
C21 C22 C23 111.2(8) . . ?
C22 C23 C18 111.6(7) . . ?
C29 C24 C25 119.7(6) . . ?
C29 C24 N1 121.8(6) . . ?
C25 C24 N1 117.7(7) . . ?
C29 C24 Sm1 112.7(4) . . ?
C25 C24 Sm1 96.7(4) . . ?
N1 C24 Sm1 51.0(3) . . ?
C26 C25 C24 118.8(8) . . ?
C26 C25 C30 120.4(8) . . ?
C24 C25 C30 120.7(6) . . ?
C27 C26 C25 121.7(9) . . ?
C28 C27 C26 119.4(8) . . ?
C27 C28 C29 121.3(8) . . ?
C24 C29 C28 118.9(7) . . ?
C24 C29 C36 123.5(6) . . ?
C28 C29 C36 117.6(7) . . ?
C31 C30 C25 115.0(6) . . ?
C31 C30 C35 108.9(6) . . ?
C25 C30 C35 112.2(6) . . ?
C30 C31 C32 111.6(6) . . ?
C33 C32 C31 111.0(7) . . ?
C32 C33 C34 111.3(7) . . ?
C35 C34 C33 111.8(7) . . ?
C34 C35 C30 110.9(6) . . ?
C29 C36 C41 111.7(7) . . ?
C29 C36 C37 111.3(6) . . ?
C41 C36 C37 110.0(7) . . ?
C38 C37 C36 112.2(8) . . ?
C37 C38 C39 111.8(8) . . ?
C40 C39 C38 110.4(9) . . ?
C39 C40 C41 111.7(8) . . ?
C40 C41 C36 112.9(9) . . ?
C52 C51 C53 117.9(7) . 3_657 ?
C52 C51 Sm1 73.6(5) . . ?
C53 C51 Sm1 73.9(4) 3_657 . ?
C52 C51 Sm1 72.1(4) . 3_657 ?
C53 C51 Sm1 71.3(4) 3_657 3_657 ?
Sm1 C51 Sm1 109.6(3) . 3_657 ?
C53 C52 C51 120.7(7) . . ?
C53 C52 Sm1 74.9(4) . 3_657 ?
C51 C52 Sm1 74.5(4) . 3_657 ?
C53 C52 Sm1 72.1(4) . . ?
C51 C52 Sm1 72.9(4) . . ?
Sm1 C52 Sm1 110.3(3) 3_657 . ?
C52 C53 C51 121.2(6) . 3_657 ?
C52 C53 Sm1 75.2(4) . . ?
C51 C53 Sm1 75.0(4) 3_657 . ?
C52 C53 Sm1 72.5(4) . 3_657 ?
C51 C53 Sm1 72.5(4) 3_657 3_657 ?
Sm1 C53 Sm1 110.6(3) . 3_657 ?
C63 C62 C67 120 . . ?
C63 C62 C61 121.0(7) . . ?
C67 C62 C61 119.0(7) . . ?
C62 C63 C64 120 . . ?
C65 C64 C63 120 . . ?
C66 C65 C64 120 . . ?
C67 C66 C65 120 . . ?
C66 C67 C62 120 . . ?



# END of CIF
