#\#CIF_1.1

data_s22gr32_rabs

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

_chemical_formula_sum                   'C185 H252 N8 Sm4'
_chemical_formula_moiety                '2(C89 H122 N4 Sm2), C7 H8'
_chemical_formula_weight                3189.33

#----------------------------------------------------------------------------#
#                   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                          12.7661(4)
_cell_length_b                          15.0592(3)
_cell_length_c                          22.6085(6)
_cell_angle_alpha                       103.3913(19)
_cell_angle_beta                        102.111(3)
_cell_angle_gamma                       95.965(2)
_cell_volume                            4080.65(19)
_cell_formula_units_Z                   1
_cell_measurement_temperature           120(2)
_cell_measurement_reflns_used           11864
_cell_measurement_theta_min             4.109
_cell_measurement_theta_max             73.335

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

_exptl_crystal_description              block
_exptl_crystal_colour                   'dark yellow'
_exptl_crystal_size_max                 0.079
_exptl_crystal_size_mid                 0.059
_exptl_crystal_size_min                 0.017
_exptl_crystal_density_diffrn           1.298
_exptl_crystal_F_000                    1666
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
0 9 1 0.0267
8 -4 -2 0.0217
1 1 -14 0.0097
-8 -2 0 0.0412
8 2 0 0.0202
0 -9 -1 0.0267
-1 -1 14 0.0077


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

_exptl_absorpt_coefficient_mu           11.032
_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         0.724
_exptl_absorpt_correction_T_max         0.961
_shelx_estimated_absorpt_T_min          0.476
_shelx_estimated_absorpt_T_max          0.835

#----------------------------------------------------------------------------#
#                   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             0.1192985
_diffrn_orient_matrix_ub_12             -0.0132359
_diffrn_orient_matrix_ub_13             0.0191924
_diffrn_orient_matrix_ub_21             -0.0150759
_diffrn_orient_matrix_ub_22             -0.0064315
_diffrn_orient_matrix_ub_23             0.0648061
_diffrn_orient_matrix_ub_31             -0.0342897
_diffrn_orient_matrix_ub_32             -0.105517
_diffrn_orient_matrix_ub_33             -0.0253502
_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         0.082
_diffrn_reflns_av_unetI/netI            0.1464
_diffrn_reflns_number                   52040
_diffrn_reflns_limit_h_min              -15
_diffrn_reflns_limit_h_max              15
_diffrn_reflns_limit_k_min              -18
_diffrn_reflns_limit_k_max              16
_diffrn_reflns_limit_l_min              -27
_diffrn_reflns_limit_l_max              28
_diffrn_reflns_theta_min                3.684
_diffrn_reflns_theta_max                77.442
_diffrn_reflns_theta_full               67.684
_diffrn_measured_fraction_theta_full
                                        1
_diffrn_measured_fraction_theta_max
                                        0.941
_diffrn_reflns_Laue_measured_fraction_full
                                        1
_diffrn_reflns_Laue_measured_fraction_max
                                        0.941
_diffrn_reflns_point_group_measured_fraction_full
                                        1
_diffrn_reflns_point_group_measured_fraction_max
                                        0.941
_reflns_Friedel_coverage                0
_reflns_number_total                    16301
_reflns_number_gt                       12294
_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)+(0.0489P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_number_reflns                16301
_refine_ls_number_parameters            902
_refine_ls_number_restraints            37
_refine_ls_R_factor_all                 0.0696
_refine_ls_R_factor_gt                  0.0481
_refine_ls_wR_factor_ref                0.1235
_refine_ls_wR_factor_gt                 0.1103
_refine_ls_goodness_of_fit_ref          0.989
_refine_ls_restrained_S_all             0.988
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.361
_refine_diff_density_min                -2.012
_refine_diff_density_rms                0.1

#----------------------------------------------------------------------------#
#                   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 0.85604(2) 0.20546(2) 0.27772(2) 0.02539(7) Uani 1 1 d . . . . .
Sm2 Sm 0.78917(2) 0.43330(2) 0.20936(2) 0.02366(7) Uani 1 1 d . . . . .
N1 N 0.9441(3) 0.1394(3) 0.35993(18) 0.0248(8) Uani 1 1 d . . . . .
N2 N 0.8563(3) 0.0397(2) 0.23073(18) 0.0220(7) Uani 1 1 d . . . . .
N3 N 0.8686(3) 0.5187(2) 0.14322(19) 0.0235(8) Uani 1 1 d . . . . .
N4 N 0.6731(3) 0.5446(2) 0.18878(19) 0.0216(7) Uani 1 1 d . . . . .
C1 C 1.0276(6) 0.0464(4) 0.4277(3) 0.0445(15) Uani 1 1 d . . . . .
H1A H 1.07705 0.103542 0.451792 0.053 Uiso 1 1 calc R U . . .
H1B H 1.069029 -0.004822 0.421474 0.053 Uiso 1 1 calc R U . . .
H1C H 0.973272 0.033067 0.450567 0.053 Uiso 1 1 calc R U . . .
C2 C 0.9712(4) 0.0581(3) 0.3644(2) 0.0276(10) Uani 1 1 d . . . . .
C3 C 0.9495(4) -0.0203(3) 0.3129(2) 0.0308(11) Uani 1 1 d . . . . .
H3 H 0.97491 -0.074302 0.321318 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8948(4) -0.0284(3) 0.2507(2) 0.0276(10) Uani 1 1 d . . . . .
C5 C 0.8843(5) -0.1231(3) 0.2062(3) 0.0354(12) Uani 1 1 d . . . . .
H5A H 0.826834 -0.129305 0.168523 0.042 Uiso 1 1 calc R U . . .
H5B H 0.866079 -0.171004 0.226933 0.042 Uiso 1 1 calc R U . . .
H5C H 0.953261 -0.13024 0.194521 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8053(4) 0.0269(3) 0.1661(2) 0.0238(9) Uani 1 1 d . . . . .
C7 C 0.6910(4) 0.0216(3) 0.1479(2) 0.0237(9) Uani 1 1 d . . . . .
C8 C 0.6415(4) 0.0168(3) 0.0854(3) 0.0321(11) Uani 1 1 d . . . . .
H8 H 0.564785 0.01077 0.072391 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7038(5) 0.0206(4) 0.0426(2) 0.0354(12) Uani 1 1 d . . . . .
H9 H 0.669705 0.017809 0.000466 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8152(4) 0.0286(3) 0.0609(2) 0.0317(11) Uani 1 1 d . . . . .
H10 H 0.856935 0.033312 0.031215 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8683(4) 0.0298(3) 0.1218(2) 0.0278(10) Uani 1 1 d . . . . .
C12 C 0.6224(4) 0.0185(3) 0.1949(2) 0.0272(10) Uani 1 1 d . . . . .
H12 H 0.668637 0.051841 0.237344 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5214(5) 0.0646(4) 0.1839(3) 0.0378(12) Uani 1 1 d . . . . .
H13A H 0.543102 0.129037 0.182627 0.045 Uiso 1 1 calc R U . . .
H13B H 0.472368 0.031119 0.1429 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4614(5) 0.0647(4) 0.2353(3) 0.0422(13) Uani 1 1 d . . . . .
H14A H 0.396564 0.09497 0.227148 0.051 Uiso 1 1 calc R U . . .
H14B H 0.509226 0.100366 0.276233 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4266(6) -0.0350(5) 0.2378(4) 0.0554(18) Uani 1 1 d . . . . .
H15A H 0.392634 -0.033823 0.273461 0.067 Uiso 1 1 calc R U . . .
H15B H 0.371869 -0.068127 0.198804 0.067 Uiso 1 1 calc R U . . .
C16 C 0.5225(6) -0.0860(4) 0.2451(4) 0.0557(18) Uani 1 1 d . . . . .
H16A H 0.496184 -0.151498 0.242022 0.067 Uiso 1 1 calc R U . . .
H16B H 0.571104 -0.05887 0.28732 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5871(5) -0.0820(4) 0.1960(3) 0.0427(14) Uani 1 1 d . . . . .
H17A H 0.542153 -0.117087 0.154176 0.051 Uiso 1 1 calc R U . . .
H17B H 0.652294 -0.111518 0.205216 0.051 Uiso 1 1 calc R U . . .
C18 C 0.9913(4) 0.0373(4) 0.1387(2) 0.0320(10) Uani 1 1 d . . . . .
H18 H 1.013545 0.028938 0.181972 0.038 Uiso 1 1 calc R U . . .
C19 C 1.0479(4) 0.1322(4) 0.1394(3) 0.0361(11) Uani 1 1 d . . . . .
H19A H 1.02609 0.180532 0.170151 0.043 Uiso 1 1 calc R U . . .
H19B H 1.023961 0.143445 0.097519 0.043 Uiso 1 1 calc R U . . .
C20 C 1.1724(5) 0.1399(5) 0.1563(3) 0.0428(13) Uani 1 1 d . . . . .
H20A H 1.205945 0.201325 0.154634 0.051 Uiso 1 1 calc R U . . .
H20B H 1.197446 0.13389 0.199473 0.051 Uiso 1 1 calc R U . . .
C21 C 1.2074(5) 0.0648(5) 0.1109(3) 0.0488(15) Uani 1 1 d . . . . .
H21A H 1.187647 0.074093 0.068254 0.059 Uiso 1 1 calc R U . . .
H21B H 1.287295 0.068953 0.123145 0.059 Uiso 1 1 calc R U . . .
C22 C 1.1540(6) -0.0300(5) 0.1103(3) 0.0542(18) Uani 1 1 d . . . . .
H22A H 1.179397 -0.041584 0.151854 0.065 Uiso 1 1 calc R U . . .
H22B H 1.17564 -0.077525 0.078864 0.065 Uiso 1 1 calc R U . . .
C23 C 1.0306(5) -0.0380(4) 0.0945(3) 0.0415(13) Uani 1 1 d . . . . .
H23A H 0.998436 -0.099415 0.096915 0.05 Uiso 1 1 calc R U . . .
H23B H 1.004826 -0.033752 0.050917 0.05 Uiso 1 1 calc R U . . .
C24 C 0.9692(4) 0.2179(3) 0.4125(2) 0.0285(10) Uani 1 1 d . . . . .
C25 C 0.8986(5) 0.2339(3) 0.4526(2) 0.0301(10) Uani 1 1 d . . . . .
C26 C 0.9183(5) 0.3175(3) 0.4987(3) 0.0341(11) Uani 1 1 d . . . . .
H26 H 0.869774 0.329857 0.525105 0.041 Uiso 1 1 calc R U . . .
C27 C 1.0087(5) 0.3830(3) 0.5060(3) 0.0374(12) Uani 1 1 d . . . . .
H27 H 1.021912 0.439519 0.537624 0.045 Uiso 1 1 calc R U . . .
C28 C 1.0790(5) 0.3663(4) 0.4678(3) 0.0397(13) Uani 1 1 d . . . . .
H28 H 1.140759 0.411356 0.473733 0.048 Uiso 1 1 calc R U . . .
C29 C 1.0611(6) 0.2837(4) 0.4199(3) 0.0392(13) Uani 1 1 d . . . . .
C30 C 0.8017(5) 0.1625(3) 0.4468(2) 0.0326(11) Uani 1 1 d . . . . .
H30 H 0.809205 0.103571 0.417864 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6942(6) 0.1908(5) 0.4187(4) 0.0542(17) Uani 1 1 d . . . . .
H31A H 0.695012 0.199522 0.376764 0.065 Uiso 1 1 calc R U . . .
H31B H 0.68605 0.250356 0.445671 0.065 Uiso 1 1 calc R U . . .
C32 C 0.5976(7) 0.1171(8) 0.4131(5) 0.081(3) Uani 1 1 d . . . . .
H32A H 0.602309 0.059023 0.38315 0.097 Uiso 1 1 calc R U . . .
H32B H 0.52922 0.138229 0.396508 0.097 Uiso 1 1 calc R U . . .
C33 C 0.5963(7) 0.0987(7) 0.4769(5) 0.074(3) Uani 1 1 d . . . . .
H33A H 0.585223 0.155392 0.505735 0.088 Uiso 1 1 calc R U . . .
H33B H 0.535018 0.049281 0.471745 0.088 Uiso 1 1 calc R U . . .
C34 C 0.7010(6) 0.0699(4) 0.5050(3) 0.0523(17) Uani 1 1 d . . . . .
H34A H 0.708608 0.009769 0.478439 0.063 Uiso 1 1 calc R U . . .
H34B H 0.699921 0.062116 0.547142 0.063 Uiso 1 1 calc R U . . .
C35 C 0.7978(5) 0.1428(4) 0.5100(3) 0.0412(13) Uani 1 1 d . . . . .
H35A H 0.86584 0.121285 0.526713 0.049 Uiso 1 1 calc R U . . .
H35B H 0.793605 0.200977 0.539992 0.049 Uiso 1 1 calc R U . . .
C36 C 1.1345(6) 0.2669(4) 0.3759(3) 0.0470(15) Uani 1 1 d . . . . .
H36 H 1.088745 0.225194 0.335595 0.056 Uiso 1 1 calc R U . . .
C37 C 1.1835(5) 0.3512(4) 0.3599(3) 0.0447(14) Uani 1 1 d . . . . .
H37A H 1.234322 0.392553 0.397843 0.054 Uiso 1 1 calc R U . . .
H37B H 1.125325 0.385466 0.345528 0.054 Uiso 1 1 calc R U . . .
C38 C 1.2438(6) 0.3244(5) 0.3089(4) 0.0525(17) Uani 1 1 d . . . . .
H38A H 1.192631 0.284948 0.270372 0.063 Uiso 1 1 calc R U . . .
H38B H 1.274874 0.380717 0.299125 0.063 Uiso 1 1 calc R U . . .
C39 C 1.3323(7) 0.2734(5) 0.3296(5) 0.064(2) Uani 1 1 d . . . . .
H39A H 1.387691 0.315344 0.365196 0.077 Uiso 1 1 calc R U . . .
H39B H 1.367602 0.252917 0.294839 0.077 Uiso 1 1 calc R U . . .
C40 C 1.2892(7) 0.1899(6) 0.3493(5) 0.071(2) Uani 1 1 d . . . . .
H40A H 1.350858 0.161789 0.367353 0.085 Uiso 1 1 calc R U . . .
H40B H 1.243417 0.143255 0.311998 0.085 Uiso 1 1 calc R U . . .
C41 C 1.2214(7) 0.2162(6) 0.3983(4) 0.0624(19) Uani 1 1 d . . . . .
H41A H 1.188651 0.159297 0.406708 0.075 Uiso 1 1 calc R U . . .
H41B H 1.269681 0.25521 0.437996 0.075 Uiso 1 1 calc R U . . .
C51 C 0.9160(5) 0.6328(4) 0.0863(3) 0.0401(13) Uani 1 1 d . . . . .
H51A H 0.961372 0.689569 0.114318 0.048 Uiso 1 1 calc R U . . .
H51B H 0.870774 0.647451 0.050167 0.048 Uiso 1 1 calc R U . . .
H51C H 0.962375 0.588801 0.071779 0.048 Uiso 1 1 calc R U . . .
C52 C 0.8433(4) 0.5901(3) 0.1215(2) 0.0275(10) Uani 1 1 d . . . . .
C53 C 0.7535(4) 0.6338(3) 0.1294(2) 0.0268(10) Uani 1 1 d . . . . .
H53 H 0.745933 0.684638 0.111395 0.032 Uiso 1 1 calc R U . . .
C54 C 0.6732(4) 0.6127(3) 0.1602(2) 0.0241(9) Uani 1 1 d . . . . .
C55 C 0.5837(4) 0.6714(3) 0.1590(2) 0.0292(10) Uani 1 1 d . . . . .
H55A H 0.519578 0.637722 0.166143 0.035 Uiso 1 1 calc R U . . .
H55B H 0.564888 0.685163 0.118115 0.035 Uiso 1 1 calc R U . . .
H55C H 0.608651 0.729381 0.191989 0.035 Uiso 1 1 calc R U . . .
C56 C 0.5958(4) 0.5316(3) 0.2246(2) 0.0244(9) Uani 1 1 d . . . . .
C57 C 0.5149(4) 0.4512(3) 0.2019(3) 0.0295(10) Uani 1 1 d . . . . .
C58 C 0.4473(5) 0.4344(4) 0.2402(3) 0.0454(15) Uani 1 1 d . . . . .
H58 H 0.392948 0.381022 0.226294 0.055 Uiso 1 1 calc R U . . .
C59 C 0.4580(7) 0.4944(5) 0.2985(4) 0.063(2) Uani 1 1 d . . . . .
H59 H 0.410436 0.481871 0.323746 0.076 Uiso 1 1 calc R U . . .
C60 C 0.5363(6) 0.5719(5) 0.3202(3) 0.0510(17) Uani 1 1 d . . . . .
H60 H 0.542512 0.611931 0.360475 0.061 Uiso 1 1 calc R U . . .
C61 C 0.6067(4) 0.5926(3) 0.2842(3) 0.0311(10) Uani 1 1 d . . . . .
C62 C 0.5012(4) 0.3880(3) 0.1367(2) 0.0251(9) Uani 1 1 d D . . . .
H62 H 0.575671 0.382548 0.130323 0.03 Uiso 1 1 calc R U . . .
C63 C 0.4429(4) 0.2896(3) 0.1278(2) 0.0304(10) Uani 1 1 d D . . . .
H63A H 0.480815 0.262676 0.160704 0.036 Uiso 1 1 calc R U . . .
H63B H 0.367695 0.29203 0.132361 0.036 Uiso 1 1 calc R U . . .
C64 C 0.4403(5) 0.2285(3) 0.0638(3) 0.0346(11) Uani 1 1 d D . . . .
H64A H 0.400613 0.166106 0.058803 0.042 Uiso 1 1 calc R U . . .
H64B H 0.515482 0.222065 0.060545 0.042 Uiso 1 1 calc R U . . .
C65 C 0.3857(5) 0.2685(4) 0.0117(3) 0.0387(12) Uani 1 1 d D . . . .
H65A H 0.390795 0.230037 -0.029168 0.046 Uiso 1 1 calc R U . . .
H65B H 0.307829 0.267023 0.011365 0.046 Uiso 1 1 calc R U . . .
C66 C 0.4379(5) 0.3675(4) 0.0203(3) 0.0379(12) Uani 1 1 d D . . . .
H66A H 0.39599 0.393294 -0.011907 0.046 Uiso 1 1 calc R U . . .
H66B H 0.512451 0.367677 0.014098 0.046 Uiso 1 1 calc R U . . .
C67 C 0.4429(4) 0.4289(3) 0.0854(2) 0.0299(10) Uani 1 1 d D . . . .
H67A H 0.368285 0.434799 0.089934 0.036 Uiso 1 1 calc R U . . .
H67B H 0.481755 0.491447 0.090002 0.036 Uiso 1 1 calc R U . . .
C68 C 0.6986(9) 0.6754(8) 0.3079(5) 0.027(2) Uani 0.715(17) 1 d D . P A 1
H68 H 0.713614 0.695771 0.270971 0.032 Uiso 0.715(17) 1 calc R U P A 1
C69 C 0.8017(7) 0.6473(6) 0.3416(5) 0.043(3) Uani 0.715(17) 1 d D . P A 1
H69A H 0.788406 0.627515 0.378558 0.051 Uiso 0.715(17) 1 calc R U P A 1
H69B H 0.820862 0.594336 0.313128 0.051 Uiso 0.715(17) 1 calc R U P A 1
C70 C 0.8955(8) 0.7273(6) 0.3626(4) 0.049(3) Uani 0.715(17) 1 d D . P A 1
H70A H 0.961768 0.707596 0.38384 0.058 Uiso 0.715(17) 1 calc R U P A 1
H70B H 0.910239 0.746515 0.325771 0.058 Uiso 0.715(17) 1 calc R U P A 1
C71 C 0.8670(11) 0.8077(9) 0.4073(5) 0.075(5) Uani 0.715(17) 1 d D . P A 1
H71A H 0.855971 0.789165 0.445057 0.09 Uiso 0.715(17) 1 calc R U P A 1
H71B H 0.92763 0.860237 0.420631 0.09 Uiso 0.715(17) 1 calc R U P A 1
C72 C 0.7647(12) 0.8375(6) 0.3758(7) 0.075(5) Uani 0.715(17) 1 d D . P A 1
H72A H 0.777879 0.860502 0.339973 0.091 Uiso 0.715(17) 1 calc R U P A 1
H72B H 0.746238 0.888951 0.405949 0.091 Uiso 0.715(17) 1 calc R U P A 1
C73 C 0.6685(12) 0.7573(6) 0.3524(8) 0.065(4) Uani 0.715(17) 1 d D . P A 1
H73A H 0.650459 0.737801 0.388427 0.078 Uiso 0.715(17) 1 calc R U P A 1
H73B H 0.604025 0.777892 0.330048 0.078 Uiso 0.715(17) 1 calc R U P A 1
C168 C 0.689(3) 0.6787(19) 0.3175(17) 0.027(2) Uani 0.285(17) 1 d D . P A 2
H168 H 0.72362 0.692139 0.284077 0.032 Uiso 0.285(17) 1 calc R U P A 2
C169 C 0.7841(15) 0.6742(12) 0.3695(11) 0.033(5) Uiso 0.285(17) 1 d D . P A 2
H16C H 0.821178 0.622165 0.353991 0.04 Uiso 0.285(17) 1 calc R U P A 2
H16D H 0.756707 0.662348 0.405254 0.04 Uiso 0.285(17) 1 calc R U P A 2
C170 C 0.8650(15) 0.7640(13) 0.3916(12) 0.035(5) Uiso 0.285(17) 1 d D . P A 2
H17C H 0.897346 0.773413 0.356911 0.041 Uiso 0.285(17) 1 calc R U P A 2
H17D H 0.924237 0.760331 0.426629 0.041 Uiso 0.285(17) 1 calc R U P A 2
C171 C 0.8076(18) 0.8453(14) 0.4132(10) 0.042(6) Uiso 0.285(17) 1 d D . P A 2
H17E H 0.777197 0.83677 0.448663 0.05 Uiso 0.285(17) 1 calc R U P A 2
H17F H 0.860466 0.903434 0.427729 0.05 Uiso 0.285(17) 1 calc R U P A 2
C172 C 0.7176(16) 0.8517(13) 0.3599(10) 0.032(5) Uiso 0.285(17) 1 d D . P A 2
H17G H 0.748753 0.862583 0.325101 0.039 Uiso 0.285(17) 1 calc R U P A 2
H17H H 0.68144 0.904955 0.374234 0.039 Uiso 0.285(17) 1 calc R U P A 2
C173 C 0.6331(17) 0.7626(15) 0.3360(13) 0.037(6) Uiso 0.285(17) 1 d D . P A 2
H17I H 0.595941 0.755118 0.369191 0.044 Uiso 0.285(17) 1 calc R U P A 2
H17J H 0.577845 0.766905 0.299244 0.044 Uiso 0.285(17) 1 calc R U P A 2
C74 C 0.9574(4) 0.4743(3) 0.1290(2) 0.0259(9) Uani 1 1 d . . . . .
C75 C 0.9358(4) 0.3950(3) 0.0780(2) 0.0267(9) Uani 1 1 d . . . . .
C76 C 1.0216(4) 0.3482(4) 0.0677(3) 0.0328(11) Uani 1 1 d . . . . .
H76 H 1.008213 0.293995 0.034033 0.039 Uiso 1 1 calc R U . . .
C77 C 1.1246(4) 0.3784(4) 0.1047(3) 0.0386(12) Uani 1 1 d . . . . .
H77 H 1.181753 0.345636 0.096057 0.046 Uiso 1 1 calc R U . . .
C78 C 1.1459(4) 0.4557(4) 0.1543(3) 0.0389(12) Uani 1 1 d . . . . .
H78 H 1.217656 0.475575 0.179813 0.047 Uiso 1 1 calc R U . . .
C79 C 1.0639(4) 0.5053(4) 0.1678(3) 0.0332(11) Uani 1 1 d . . . . .
C80 C 0.8242(4) 0.3624(3) 0.0339(2) 0.0260(9) Uani 1 1 d . . . . .
H80 H 0.770042 0.386678 0.05705 0.031 Uiso 1 1 calc R U . . .
C81 C 0.7926(5) 0.2567(3) 0.0113(3) 0.0364(12) Uani 1 1 d . . . . .
H81A H 0.848279 0.230588 -0.008955 0.044 Uiso 1 1 calc R U . . .
H81B H 0.791674 0.23143 0.047927 0.044 Uiso 1 1 calc R U . . .
C82 C 0.6818(4) 0.2263(3) -0.0350(3) 0.0323(11) Uani 1 1 d . . . . .
H82A H 0.624797 0.246757 -0.013747 0.039 Uiso 1 1 calc R U . . .
H82B H 0.666858 0.158008 -0.049847 0.039 Uiso 1 1 calc R U . . .
C83 C 0.6784(4) 0.2676(3) -0.0910(2) 0.0301(10) Uani 1 1 d . . . . .
H83A H 0.73119 0.243091 -0.114369 0.036 Uiso 1 1 calc R U . . .
H83B H 0.605083 0.249193 -0.119693 0.036 Uiso 1 1 calc R U . . .
C84 C 0.7054(4) 0.3724(4) -0.0692(3) 0.0327(11) Uani 1 1 d . . . . .
H84A H 0.648912 0.397109 -0.04908 0.039 Uiso 1 1 calc R U . . .
H84B H 0.705678 0.397803 -0.105846 0.039 Uiso 1 1 calc R U . . .
C85 C 0.8159(4) 0.4031(3) -0.0228(3) 0.0317(10) Uani 1 1 d . . . . .
H85A H 0.829602 0.471459 -0.007995 0.038 Uiso 1 1 calc R U . . .
H85B H 0.872794 0.383996 -0.044545 0.038 Uiso 1 1 calc R U . . .
C86 C 1.0926(5) 0.5917(4) 0.2223(3) 0.0408(13) Uani 1 1 d . . . . .
H86 H 1.024443 0.617671 0.22575 0.049 Uiso 1 1 calc R U . . .
C87 C 1.1401(6) 0.5699(5) 0.2841(3) 0.0536(18) Uani 1 1 d . . . . .
H87A H 1.203204 0.538009 0.279845 0.064 Uiso 1 1 calc R U . . .
H87B H 1.084995 0.527271 0.293294 0.064 Uiso 1 1 calc R U . . .
C88 C 1.1763(8) 0.6566(6) 0.3389(3) 0.072(3) Uani 1 1 d . . . . .
H88A H 1.111462 0.683024 0.347549 0.086 Uiso 1 1 calc R U . . .
H88B H 1.212575 0.639198 0.376824 0.086 Uiso 1 1 calc R U . . .
C89 C 1.2531(8) 0.7295(7) 0.3261(4) 0.092(4) Uani 1 1 d . . . . .
H89A H 1.269417 0.786041 0.361305 0.111 Uiso 1 1 calc R U . . .
H89B H 1.322146 0.706491 0.323026 0.111 Uiso 1 1 calc R U . . .
C90 C 1.2037(9) 0.7525(6) 0.2663(4) 0.084(3) Uani 1 1 d . . . . .
H90A H 1.256075 0.798477 0.25783 0.1 Uiso 1 1 calc R U . . .
H90B H 1.138013 0.780465 0.270736 0.1 Uiso 1 1 calc R U . . .
C91 C 1.1732(6) 0.6659(5) 0.2110(3) 0.057(2) Uani 1 1 d . . . . .
H91A H 1.239604 0.640227 0.204932 0.068 Uiso 1 1 calc R U . . .
H91B H 1.140221 0.683012 0.172332 0.068 Uiso 1 1 calc R U . . .
C101 C 0.7539(6) 0.4051(4) 0.3620(3) 0.0425(13) Uani 1 1 d . . . . .
H10A H 0.797076 0.466681 0.381559 0.051 Uiso 1 1 calc R U . . .
H10B H 0.766571 0.366034 0.391156 0.051 Uiso 1 1 calc R U . . .
H10C H 0.676758 0.410456 0.351794 0.051 Uiso 1 1 calc R U . . .
C102 C 0.7871(4) 0.3619(3) 0.3025(2) 0.0288(10) Uani 1 1 d . . . . .
C103 C 0.7091(4) 0.3002(3) 0.2496(2) 0.0270(9) Uani 1 1 d . . . . .
H103 H 0.637113 0.283379 0.252892 0.032 Uiso 1 1 calc R U . . .
C104 C 0.7399(4) 0.2631(3) 0.1907(2) 0.0293(10) Uani 1 1 d . . . . .
H104 H 0.686461 0.228777 0.154405 0.035 Uiso 1 1 calc R U . . .
C105 C 0.8526(4) 0.2794(3) 0.1888(2) 0.0251(9) Uani 1 1 d . . . . .
H105 H 0.873703 0.252323 0.151697 0.03 Uiso 1 1 calc R U . . .
C106 C 0.9338(4) 0.3366(3) 0.2427(2) 0.0254(9) Uani 1 1 d . . . . .
H106 H 1.008461 0.34363 0.242287 0.03 Uiso 1 1 calc R U . . .
C107 C 0.8982(4) 0.3837(3) 0.2985(2) 0.0288(10) Uani 1 1 d . . . . .
H107 H 0.94836 0.428423 0.331758 0.035 Uiso 1 1 calc R U . . .
C111 C 0.472(2) 0.660(2) 0.473(2) 0.162(15) Uiso 0.5 1 d D . P B -1
H11A H 0.517013 0.671041 0.445011 0.194 Uiso 0.5 1 calc R U P B -1
H11B H 0.49381 0.70962 0.512391 0.194 Uiso 0.5 1 calc R U P B -1
H11C H 0.395522 0.658397 0.453579 0.194 Uiso 0.5 1 calc R U P B -1
C112 C 0.4860(14) 0.5703(9) 0.4879(9) 0.095(7) Uiso 0.5 1 d G . P B -1
C113 C 0.5764(13) 0.5298(10) 0.4789(9) 0.082(6) Uiso 0.5 1 d DG . P B -1
H113 H 0.630422 0.560112 0.463924 0.098 Uiso 0.5 1 calc R U P B -1
C114 C 0.5877(14) 0.4449(10) 0.4918(9) 0.078(5) Uiso 0.5 1 d G . P B -1
H114 H 0.649475 0.417255 0.485623 0.094 Uiso 0.5 1 calc R U P B -1
C115 C 0.5086(17) 0.4006(9) 0.5136(9) 0.102(8) Uiso 0.5 1 d G . P B -1
H115 H 0.516361 0.342581 0.522447 0.122 Uiso 0.5 1 calc R U P B -1
C116 C 0.4182(15) 0.4411(11) 0.5226(9) 0.098(7) Uiso 0.5 1 d G . P B -1
H116 H 0.364191 0.410764 0.53757 0.118 Uiso 0.5 1 calc R U P B -1
C117 C 0.4069(13) 0.5259(11) 0.5097(9) 0.081(6) Uiso 0.5 1 d DG . P B -1
H117 H 0.345136 0.553621 0.515871 0.097 Uiso 0.5 1 calc R U P B -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 N1 2.433(4) . ?
Sm1 N2 2.477(3) . ?
Sm1 C106 2.481(5) . ?
Sm1 C105 2.509(5) . ?
Sm1 C103 2.537(5) . ?
Sm1 C104 2.579(5) . ?
Sm1 C102 2.581(5) . ?
Sm1 C107 2.594(5) . ?
Sm1 C24 3.041(5) . ?
Sm2 N4 2.410(4) . ?
Sm2 N3 2.484(4) . ?
Sm2 C104 2.489(5) . ?
Sm2 C105 2.508(5) . ?
Sm2 C107 2.508(5) . ?
Sm2 C106 2.566(5) . ?
Sm2 C102 2.579(5) . ?
Sm2 C103 2.589(5) . ?
Sm2 C56 3.047(5) . ?
N1 C2 1.326(6) . ?
N1 C24 1.423(6) . ?
N2 C4 1.312(6) . ?
N2 C6 1.428(6) . ?
N3 C52 1.325(7) . ?
N3 C74 1.431(6) . ?
N4 C54 1.334(6) . ?
N4 C56 1.428(6) . ?
C1 C2 1.519(7) . ?
C2 C3 1.410(7) . ?
C3 C4 1.404(7) . ?
C4 C5 1.518(6) . ?
C6 C11 1.415(7) . ?
C6 C7 1.419(7) . ?
C7 C8 1.404(7) . ?
C7 C12 1.517(7) . ?
C8 C9 1.381(9) . ?
C9 C10 1.380(8) . ?
C10 C11 1.398(7) . ?
C11 C18 1.521(7) . ?
C12 C13 1.528(7) . ?
C12 C17 1.540(6) . ?
C13 C14 1.521(9) . ?
C14 C15 1.538(9) . ?
C15 C16 1.513(11) . ?
C16 C17 1.524(9) . ?
C18 C19 1.528(7) . ?
C18 C23 1.531(7) . ?
C19 C20 1.541(8) . ?
C20 C21 1.514(8) . ?
C21 C22 1.512(10) . ?
C22 C23 1.527(9) . ?
C24 C25 1.407(8) . ?
C24 C29 1.410(8) . ?
C25 C26 1.397(7) . ?
C25 C30 1.514(7) . ?
C26 C27 1.393(8) . ?
C27 C28 1.373(9) . ?
C28 C29 1.409(7) . ?
C29 C36 1.502(9) . ?
C30 C31 1.533(9) . ?
C30 C35 1.533(7) . ?
C31 C32 1.533(10) . ?
C32 C33 1.535(12) . ?
C33 C34 1.506(12) . ?
C34 C35 1.532(8) . ?
C36 C41 1.480(11) . ?
C36 C37 1.509(8) . ?
C37 C38 1.518(9) . ?
C38 C39 1.485(11) . ?
C39 C40 1.518(11) . ?
C40 C41 1.549(12) . ?
C51 C52 1.525(7) . ?
C52 C53 1.403(8) . ?
C53 C54 1.404(7) . ?
C54 C55 1.515(7) . ?
C56 C61 1.414(7) . ?
C56 C57 1.423(7) . ?
C57 C58 1.390(8) . ?
C57 C62 1.521(7) . ?
C58 C59 1.384(9) . ?
C59 C60 1.375(9) . ?
C60 C61 1.391(8) . ?
C61 C168 1.51(3) . ?
C61 C68 1.530(13) . ?
C62 C67 1.531(6) . ?
C62 C63 1.537(6) . ?
C63 C64 1.517(7) . ?
C64 C65 1.519(7) . ?
C65 C66 1.519(7) . ?
C66 C67 1.530(7) . ?
C68 C69 1.528(10) . ?
C68 C73 1.538(10) . ?
C69 C70 1.518(9) . ?
C70 C71 1.516(13) . ?
C71 C72 1.514(15) . ?
C72 C73 1.540(12) . ?
C168 C169 1.523(16) . ?
C168 C173 1.530(16) . ?
C169 C170 1.526(15) . ?
C170 C171 1.527(17) . ?
C171 C172 1.509(17) . ?
C172 C173 1.542(16) . ?
C74 C75 1.410(7) . ?
C74 C79 1.420(7) . ?
C75 C76 1.393(7) . ?
C75 C80 1.516(7) . ?
C76 C77 1.370(8) . ?
C77 C78 1.375(9) . ?
C78 C79 1.392(8) . ?
C79 C86 1.521(7) . ?
C80 C85 1.535(7) . ?
C80 C81 1.536(6) . ?
C81 C82 1.526(7) . ?
C82 C83 1.529(7) . ?
C83 C84 1.520(7) . ?
C84 C85 1.524(7) . ?
C86 C87 1.527(9) . ?
C86 C91 1.541(8) . ?
C87 C88 1.529(9) . ?
C88 C89 1.515(11) . ?
C89 C90 1.502(16) . ?
C90 C91 1.532(10) . ?
C101 C102 1.519(7) . ?
C102 C103 1.441(7) . ?
C102 C107 1.448(8) . ?
C103 C104 1.470(7) . ?
C104 C105 1.446(7) . ?
C105 C106 1.449(6) . ?
C106 C107 1.482(7) . ?
C111 C112 1.48(4) . ?
C112 C113 1.39 . ?
C112 C117 1.39 . ?
C113 C114 1.39 . ?
C114 C115 1.39 . ?
C115 C116 1.39 . ?
C116 C117 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
N1 Sm1 N2 71.79(13) . . ?
N1 Sm1 C106 127.54(15) . . ?
N2 Sm1 C106 125.60(14) . . ?
N1 Sm1 C105 153.85(15) . . ?
N2 Sm1 C105 104.48(14) . . ?
C106 Sm1 C105 33.75(15) . . ?
N1 Sm1 C103 143.30(15) . . ?
N2 Sm1 C103 127.38(14) . . ?
C106 Sm1 C103 70.83(15) . . ?
C105 Sm1 C103 59.78(16) . . ?
N1 Sm1 C104 172.68(15) . . ?
N2 Sm1 C104 105.62(14) . . ?
C106 Sm1 C104 59.65(16) . . ?
C105 Sm1 C104 32.98(16) . . ?
C103 Sm1 C104 33.39(16) . . ?
N1 Sm1 C102 122.05(15) . . ?
N2 Sm1 C102 159.80(15) . . ?
C106 Sm1 C102 60.17(16) . . ?
C105 Sm1 C102 69.78(15) . . ?
C103 Sm1 C102 32.69(16) . . ?
C104 Sm1 C102 58.67(16) . . ?
N1 Sm1 C107 116.51(14) . . ?
N2 Sm1 C107 159.27(15) . . ?
C106 Sm1 C107 33.86(16) . . ?
C105 Sm1 C107 59.19(15) . . ?
C103 Sm1 C107 58.25(16) . . ?
C104 Sm1 C107 68.34(15) . . ?
C102 Sm1 C107 32.49(17) . . ?
N1 Sm1 C24 27.35(12) . . ?
N2 Sm1 C24 99.15(12) . . ?
C106 Sm1 C24 110.80(14) . . ?
C105 Sm1 C24 144.50(14) . . ?
C103 Sm1 C24 122.50(15) . . ?
C104 Sm1 C24 154.16(14) . . ?
C102 Sm1 C24 95.53(14) . . ?
C107 Sm1 C24 90.75(14) . . ?
N4 Sm2 N3 73.26(13) . . ?
N4 Sm2 C104 128.81(15) . . ?
N3 Sm2 C104 128.14(15) . . ?
N4 Sm2 C105 155.50(14) . . ?
N3 Sm2 C105 105.26(14) . . ?
C104 Sm2 C105 33.62(16) . . ?
N4 Sm2 C107 141.16(15) . . ?
N3 Sm2 C107 124.40(16) . . ?
C104 Sm2 C107 71.08(16) . . ?
C105 Sm2 C107 60.33(15) . . ?
N4 Sm2 C106 171.05(13) . . ?
N3 Sm2 C106 103.91(15) . . ?
C104 Sm2 C106 59.72(16) . . ?
C105 Sm2 C106 33.15(14) . . ?
C107 Sm2 C106 33.93(16) . . ?
N4 Sm2 C102 120.83(15) . . ?
N3 Sm2 C102 156.90(15) . . ?
C104 Sm2 C102 59.80(16) . . ?
C105 Sm2 C102 69.82(15) . . ?
C107 Sm2 C102 33.03(17) . . ?
C106 Sm2 C102 59.14(16) . . ?
N4 Sm2 C103 116.52(15) . . ?
N3 Sm2 C103 161.72(14) . . ?
C104 Sm2 C103 33.58(16) . . ?
C105 Sm2 C103 59.09(16) . . ?
C107 Sm2 C103 58.65(16) . . ?
C106 Sm2 C103 68.68(15) . . ?
C102 Sm2 C103 32.38(16) . . ?
N4 Sm2 C56 27.27(13) . . ?
N3 Sm2 C56 100.49(13) . . ?
C104 Sm2 C56 111.43(15) . . ?
C105 Sm2 C56 145.04(14) . . ?
C107 Sm2 C56 121.04(15) . . ?
C106 Sm2 C56 153.52(15) . . ?
C102 Sm2 C56 94.51(15) . . ?
C103 Sm2 C56 90.67(14) . . ?
C2 N1 C24 122.1(4) . . ?
C2 N1 Sm1 137.1(3) . . ?
C24 N1 Sm1 100.8(3) . . ?
C4 N2 C6 120.7(4) . . ?
C4 N2 Sm1 135.7(3) . . ?
C6 N2 Sm1 103.4(3) . . ?
C52 N3 C74 121.0(4) . . ?
C52 N3 Sm2 133.0(3) . . ?
C74 N3 Sm2 106.0(3) . . ?
C54 N4 C56 120.9(4) . . ?
C54 N4 Sm2 136.7(3) . . ?
C56 N4 Sm2 102.1(3) . . ?
N1 C2 C3 123.4(4) . . ?
N1 C2 C1 119.7(4) . . ?
C3 C2 C1 116.9(4) . . ?
C4 C3 C2 127.9(4) . . ?
N2 C4 C3 124.1(4) . . ?
N2 C4 C5 121.1(5) . . ?
C3 C4 C5 114.8(4) . . ?
C11 C6 C7 120.0(4) . . ?
C11 C6 N2 120.6(4) . . ?
C7 C6 N2 119.0(4) . . ?
C8 C7 C6 119.2(5) . . ?
C8 C7 C12 120.2(5) . . ?
C6 C7 C12 120.6(4) . . ?
C9 C8 C7 120.4(5) . . ?
C10 C9 C8 120.3(5) . . ?
C9 C10 C11 121.7(5) . . ?
C10 C11 C6 118.3(5) . . ?
C10 C11 C18 119.2(5) . . ?
C6 C11 C18 122.5(4) . . ?
C7 C12 C13 114.4(4) . . ?
C7 C12 C17 110.8(4) . . ?
C13 C12 C17 108.7(4) . . ?
C14 C13 C12 111.3(5) . . ?
C13 C14 C15 110.1(5) . . ?
C16 C15 C14 111.2(5) . . ?
C15 C16 C17 112.8(6) . . ?
C16 C17 C12 111.4(5) . . ?
C11 C18 C19 112.0(4) . . ?
C11 C18 C23 112.0(4) . . ?
C19 C18 C23 109.4(5) . . ?
C18 C19 C20 112.1(5) . . ?
C21 C20 C19 110.1(5) . . ?
C22 C21 C20 111.0(5) . . ?
C21 C22 C23 111.2(6) . . ?
C22 C23 C18 112.4(5) . . ?
C25 C24 C29 120.8(5) . . ?
C25 C24 N1 120.8(5) . . ?
C29 C24 N1 118.1(5) . . ?
C25 C24 Sm1 111.6(4) . . ?
C29 C24 Sm1 99.5(3) . . ?
N1 C24 Sm1 51.8(2) . . ?
C26 C25 C24 119.2(5) . . ?
C26 C25 C30 119.4(5) . . ?
C24 C25 C30 121.5(4) . . ?
C27 C26 C25 120.3(5) . . ?
C28 C27 C26 120.4(5) . . ?
C27 C28 C29 121.3(5) . . ?
C28 C29 C24 118.0(6) . . ?
C28 C29 C36 121.6(5) . . ?
C24 C29 C36 120.3(5) . . ?
C25 C30 C31 112.2(5) . . ?
C25 C30 C35 111.9(4) . . ?
C31 C30 C35 109.5(5) . . ?
C30 C31 C32 111.1(6) . . ?
C31 C32 C33 111.0(7) . . ?
C34 C33 C32 111.2(7) . . ?
C33 C34 C35 110.4(6) . . ?
C34 C35 C30 112.7(5) . . ?
C41 C36 C29 111.6(7) . . ?
C41 C36 C37 109.6(6) . . ?
C29 C36 C37 115.9(5) . . ?
C36 C37 C38 111.1(6) . . ?
C39 C38 C37 110.4(7) . . ?
C38 C39 C40 111.3(7) . . ?
C39 C40 C41 111.8(7) . . ?
C36 C41 C40 111.3(8) . . ?
N3 C52 C53 124.9(4) . . ?
N3 C52 C51 120.2(5) . . ?
C53 C52 C51 114.9(5) . . ?
C52 C53 C54 128.9(4) . . ?
N4 C54 C53 123.0(5) . . ?
N4 C54 C55 120.6(4) . . ?
C53 C54 C55 116.4(4) . . ?
C61 C56 C57 121.1(5) . . ?
C61 C56 N4 120.2(4) . . ?
C57 C56 N4 118.5(4) . . ?
C61 C56 Sm2 115.4(3) . . ?
C57 C56 Sm2 96.8(3) . . ?
N4 C56 Sm2 50.7(2) . . ?
C58 C57 C56 117.9(5) . . ?
C58 C57 C62 121.6(5) . . ?
C56 C57 C62 120.6(4) . . ?
C59 C58 C57 121.0(5) . . ?
C60 C59 C58 121.0(6) . . ?
C59 C60 C61 120.9(6) . . ?
C60 C61 C56 118.3(5) . . ?
C60 C61 C168 112.5(19) . . ?
C56 C61 C168 129.2(19) . . ?
C60 C61 C68 122.6(6) . . ?
C56 C61 C68 119.0(6) . . ?
C57 C62 C67 112.1(4) . . ?
C57 C62 C63 114.0(4) . . ?
C67 C62 C63 109.2(4) . . ?
C64 C63 C62 111.0(4) . . ?
C63 C64 C65 111.3(4) . . ?
C66 C65 C64 111.4(4) . . ?
C65 C66 C67 112.1(5) . . ?
C66 C67 C62 110.8(4) . . ?
C69 C68 C61 110.1(8) . . ?
C69 C68 C73 109.4(9) . . ?
C61 C68 C73 111.9(9) . . ?
C70 C69 C68 110.9(7) . . ?
C71 C70 C69 109.4(9) . . ?
C72 C71 C70 110.4(8) . . ?
C71 C72 C73 111.6(10) . . ?
C68 C73 C72 109.6(9) . . ?
C61 C168 C169 119(2) . . ?
C61 C168 C173 111(2) . . ?
C169 C168 C173 112.5(18) . . ?
C168 C169 C170 111.3(16) . . ?
C169 C170 C171 109.9(15) . . ?
C172 C171 C170 110.0(15) . . ?
C171 C172 C173 111.3(15) . . ?
C168 C173 C172 110.1(17) . . ?
C75 C74 C79 120.4(5) . . ?
C75 C74 N3 118.6(4) . . ?
C79 C74 N3 120.8(4) . . ?
C76 C75 C74 118.1(5) . . ?
C76 C75 C80 120.1(4) . . ?
C74 C75 C80 121.8(4) . . ?
C77 C76 C75 121.7(5) . . ?
C76 C77 C78 120.4(5) . . ?
C77 C78 C79 121.0(5) . . ?
C78 C79 C74 118.5(5) . . ?
C78 C79 C86 118.8(5) . . ?
C74 C79 C86 122.7(5) . . ?
C75 C80 C85 110.2(4) . . ?
C75 C80 C81 114.0(4) . . ?
C85 C80 C81 109.5(4) . . ?
C82 C81 C80 112.6(4) . . ?
C81 C82 C83 110.7(4) . . ?
C84 C83 C82 110.5(4) . . ?
C83 C84 C85 111.0(4) . . ?
C84 C85 C80 112.8(4) . . ?
C79 C86 C87 111.6(6) . . ?
C79 C86 C91 111.2(5) . . ?
C87 C86 C91 109.5(5) . . ?
C86 C87 C88 112.6(7) . . ?
C89 C88 C87 112.5(6) . . ?
C90 C89 C88 110.5(7) . . ?
C89 C90 C91 111.1(9) . . ?
C90 C91 C86 111.4(6) . . ?
C103 C102 C107 119.6(5) . . ?
C103 C102 C101 120.7(5) . . ?
C107 C102 C101 119.6(5) . . ?
C103 C102 Sm2 74.2(3) . . ?
C107 C102 Sm2 70.8(3) . . ?
C101 C102 Sm2 126.2(3) . . ?
C103 C102 Sm1 71.9(3) . . ?
C107 C102 Sm1 74.2(3) . . ?
C101 C102 Sm1 125.9(3) . . ?
Sm2 C102 Sm1 107.87(19) . . ?
C102 C103 C104 120.5(5) . . ?
C102 C103 Sm1 75.4(3) . . ?
C104 C103 Sm1 74.9(3) . . ?
C102 C103 Sm2 73.4(3) . . ?
C104 C103 Sm2 69.5(3) . . ?
Sm1 C103 Sm2 108.95(18) . . ?
C105 C104 C103 119.2(4) . . ?
C105 C104 Sm2 73.9(3) . . ?
C103 C104 Sm2 76.9(3) . . ?
C105 C104 Sm1 70.8(3) . . ?
C103 C104 Sm1 71.7(3) . . ?
Sm2 C104 Sm1 110.76(18) . . ?
C104 C105 C106 120.9(4) . . ?
C104 C105 Sm2 72.5(3) . . ?
C106 C105 Sm2 75.6(3) . . ?
C104 C105 Sm1 76.2(3) . . ?
C106 C105 Sm1 72.1(3) . . ?
Sm2 C105 Sm1 112.52(18) . . ?
C105 C106 C107 118.7(4) . . ?
C105 C106 Sm1 74.2(3) . . ?
C107 C106 Sm1 77.2(3) . . ?
C105 C106 Sm2 71.2(3) . . ?
C107 C106 Sm2 70.9(3) . . ?
Sm1 C106 Sm2 111.47(18) . . ?
C102 C107 C106 120.2(4) . . ?
C102 C107 Sm2 76.2(3) . . ?
C106 C107 Sm2 75.2(3) . . ?
C102 C107 Sm1 73.3(3) . . ?
C106 C107 Sm1 68.9(2) . . ?
Sm2 C107 Sm1 109.68(18) . . ?
C113 C112 C117 120 . . ?
C113 C112 C111 120.7(8) . . ?
C117 C112 C111 119.3(8) . . ?
C112 C113 C114 120 . . ?
C115 C114 C113 120 . . ?
C116 C115 C114 120 . . ?
C115 C116 C117 120 . . ?
C116 C117 C112 120 . . ?



# END of CIF
