#\#CIF_1.1

data_s22gr20_abs

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

_chemical_formula_sum                   'C93 H130 I2 N4 O Sm2'
_chemical_formula_moiety                'C86 H122 I2 N4 O Sm2, C7 H8'
_chemical_formula_weight                1874.5

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

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

_cell_length_a                          21.6542(3)
_cell_length_b                          13.05450(10)
_cell_length_c                          31.8378(4)
_cell_angle_alpha                       90
_cell_angle_beta                        106.6690(10)
_cell_angle_gamma                       90
_cell_volume                            8621.86(18)
_cell_formula_units_Z                   4
_cell_measurement_temperature           120(2)
_cell_measurement_reflns_used           20636
_cell_measurement_theta_min             4.058
_cell_measurement_theta_max             73.21

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

_exptl_crystal_description              plate
_exptl_crystal_colour                   green
_exptl_crystal_size_max                 0.209
_exptl_crystal_size_mid                 0.113
_exptl_crystal_size_min                 0.026
_exptl_crystal_density_diffrn           1.444
_exptl_crystal_F_000                    3816
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
-3 0 21 0.0513
3 0 -21 0.0608
-2 -8 1 0.0855
1 8 5 0.1136
3 8 -8 0.1046
14 0 -1 0.018
-14 0 1 0.008


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

_exptl_absorpt_coefficient_mu           16.091
_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         0.085
_exptl_absorpt_correction_T_max         0.743
_shelx_estimated_absorpt_T_min          0.134
_shelx_estimated_absorpt_T_max          0.68

#----------------------------------------------------------------------------#
#                   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             0.0698055
_diffrn_orient_matrix_ub_12             -0.0130633
_diffrn_orient_matrix_ub_13             0.0292472
_diffrn_orient_matrix_ub_21             0.0233061
_diffrn_orient_matrix_ub_22             -0.0112921
_diffrn_orient_matrix_ub_23             -0.0411625
_diffrn_orient_matrix_ub_31             0.0100785
_diffrn_orient_matrix_ub_32             0.1167332
_diffrn_orient_matrix_ub_33             -0.0006905
_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         0.0452
_diffrn_reflns_av_unetI/netI            0.0691
_diffrn_reflns_number                   61306
_diffrn_reflns_limit_h_min              -26
_diffrn_reflns_limit_h_max              26
_diffrn_reflns_limit_k_min              -9
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min              -39
_diffrn_reflns_limit_l_max              39
_diffrn_reflns_theta_min                3.683
_diffrn_reflns_theta_max                73.235
_diffrn_reflns_theta_full               67.684
_diffrn_measured_fraction_theta_full
                                        0.999
_diffrn_measured_fraction_theta_max
                                        0.992
_diffrn_reflns_Laue_measured_fraction_full
                                        0.999
_diffrn_reflns_Laue_measured_fraction_max
                                        0.992
_diffrn_reflns_point_group_measured_fraction_full
                                        0.999
_diffrn_reflns_point_group_measured_fraction_max
                                        0.992
_reflns_Friedel_coverage                0
_reflns_number_total                    17159
_reflns_number_gt                       14780
_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)+(0.0570P)²+1.1429P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_number_reflns                17159
_refine_ls_number_parameters            993
_refine_ls_number_restraints            46
_refine_ls_R_factor_all                 0.0458
_refine_ls_R_factor_gt                  0.038
_refine_ls_wR_factor_ref                0.0987
_refine_ls_wR_factor_gt                 0.0931
_refine_ls_goodness_of_fit_ref          1.013
_refine_ls_restrained_S_all             1.012
_refine_ls_shift/su_max                 0.003
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.418
_refine_diff_density_min                -1.716
_refine_diff_density_rms                0.098

#----------------------------------------------------------------------------#
#                   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'
I I -0.3257 6.8362 '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'
O O 0.0492 0.0322 '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 0.18956(2) 0.25954(2) 0.13096(2) 0.03240(6) Uani 1 1 d . . . . .
Sm2 Sm 0.27557(2) 0.24629(2) 0.28421(2) 0.02616(5) Uani 1 1 d . . . . .
I1 I 0.14441(2) 0.34003(2) 0.21095(2) 0.03665(6) Uani 1 1 d . . . . .
I2 I 0.32041(2) 0.18331(2) 0.19832(2) 0.04969(8) Uani 1 1 d . . . . .
N1 N 0.19329(13) 0.3745(2) 0.07099(9) 0.0251(5) Uani 1 1 d . . . . .
N2 N 0.13153(12) 0.1724(2) 0.06337(9) 0.0226(5) Uani 1 1 d . . . . .
N3 N 0.35601(12) 0.1815(2) 0.35311(9) 0.0230(5) Uani 1 1 d . . . . .
N4 N 0.21298(12) 0.1531(2) 0.32750(9) 0.0244(5) Uani 1 1 d . . . . .
C1 C 0.1808(2) 0.4571(3) -0.00146(13) 0.0452(10) Uani 1 1 d . . . . .
H1A H 0.200564 0.515537 0.016816 0.054 Uiso 1 1 calc R U . . .
H1B H 0.138835 0.477622 -0.021059 0.054 Uiso 1 1 calc R U . . .
H1C H 0.208873 0.43459 -0.018922 0.054 Uiso 1 1 calc R U . . .
C2 C 0.17148(18) 0.3695(3) 0.02777(12) 0.0303(7) Uani 1 1 d . . . . .
C3 C 0.13679(17) 0.2861(3) 0.00461(10) 0.0285(6) Uani 1 1 d . . . . .
H3 H 0.123882 0.292615 -0.026409 0.034 Uiso 1 1 calc R U . . .
C4 C 0.11850(15) 0.1944(2) 0.02082(11) 0.0248(6) Uani 1 1 d . . . . .
C5 C 0.08099(17) 0.1191(3) -0.01327(11) 0.0298(7) Uani 1 1 d . . . . .
H5A H 0.110394 0.066899 -0.018588 0.036 Uiso 1 1 calc R U . . .
H5B H 0.060637 0.155619 -0.040633 0.036 Uiso 1 1 calc R U . . .
H5C H 0.047694 0.08613 -0.002616 0.036 Uiso 1 1 calc R U . . .
C6 C 0.11139(14) 0.0772(2) 0.07655(10) 0.0239(6) Uani 1 1 d . . . . .
C7 C 0.14749(15) -0.0133(3) 0.07617(11) 0.0279(6) Uani 1 1 d . . . . .
C8 C 0.12668(17) -0.1041(3) 0.09060(13) 0.0342(7) Uani 1 1 d . . . . .
H8 H 0.149797 -0.165587 0.089844 0.041 Uiso 1 1 calc R U . . .
C9 C 0.07289(17) -0.1069(3) 0.10608(14) 0.0364(8) Uani 1 1 d . . . . .
H9 H 0.059114 -0.16985 0.115352 0.044 Uiso 1 1 calc R U . . .
C10 C 0.03951(16) -0.0175(3) 0.10794(12) 0.0321(7) Uani 1 1 d . . . . .
H10 H 0.00326 -0.019637 0.119078 0.039 Uiso 1 1 calc R U . . .
C11 C 0.05794(15) 0.0760(2) 0.09377(11) 0.0256(6) Uani 1 1 d . . . . .
C12 C 0.20869(16) -0.0121(3) 0.06243(12) 0.0309(7) Uani 1 1 d . . . . .
H12 H 0.212388 0.057226 0.050049 0.037 Uiso 1 1 calc R U . . .
C13 C 0.26776(16) -0.0269(3) 0.10259(12) 0.0325(7) Uani 1 1 d . . . . .
H13A H 0.267125 0.025609 0.124899 0.039 Uiso 1 1 calc R U . . .
H13B H 0.265342 -0.095081 0.115653 0.039 Uiso 1 1 calc R U . . .
C14 C 0.33086(18) -0.0185(3) 0.09039(14) 0.0391(8) Uani 1 1 d . . . . .
H14A H 0.335341 0.051771 0.079963 0.047 Uiso 1 1 calc R U . . .
H14B H 0.36758 -0.031452 0.116694 0.047 Uiso 1 1 calc R U . . .
C15 C 0.33266(19) -0.0952(4) 0.05470(13) 0.0425(9) Uani 1 1 d . . . . .
H15A H 0.333368 -0.165668 0.066292 0.051 Uiso 1 1 calc R U . . .
H15B H 0.372513 -0.084911 0.045888 0.051 Uiso 1 1 calc R U . . .
C16 C 0.27402(19) -0.0822(4) 0.01477(13) 0.0435(9) Uani 1 1 d . . . . .
H16A H 0.274814 -0.135474 -0.00722 0.052 Uiso 1 1 calc R U . . .
H16B H 0.275927 -0.01444 0.001264 0.052 Uiso 1 1 calc R U . . .
C17 C 0.21118(18) -0.0909(3) 0.02750(13) 0.0382(8) Uani 1 1 d . . . . .
H17A H 0.174108 -0.080233 0.001183 0.046 Uiso 1 1 calc R U . . .
H17B H 0.207639 -0.160669 0.038811 0.046 Uiso 1 1 calc R U . . .
C18 C 0.01884(16) 0.1717(2) 0.09441(12) 0.0285(7) Uani 1 1 d D . . . .
H18 H 0.048007 0.23158 0.095322 0.034 Uiso 1 1 calc R U . . .
C19 C -0.00597(18) 0.1794(3) 0.13469(13) 0.0374(8) Uani 1 1 d D . . . .
H19A H -0.034158 0.120054 0.135269 0.045 Uiso 1 1 calc R U . . .
H19B H 0.03099 0.17696 0.16155 0.045 Uiso 1 1 calc R U . . .
C20 C -0.0435(2) 0.2780(4) 0.13441(16) 0.0484(10) Uani 1 1 d D . . . .
H20A H -0.014155 0.337211 0.136824 0.058 Uiso 1 1 calc R U . . .
H20B H -0.06046 0.278909 0.160163 0.058 Uiso 1 1 calc R U . . .
C21 C -0.09936(19) 0.2883(3) 0.09271(16) 0.0442(9) Uani 1 1 d D . . . .
H21A H -0.131656 0.234253 0.092231 0.053 Uiso 1 1 calc R U . . .
H21B H -0.120464 0.355566 0.092614 0.053 Uiso 1 1 calc R U . . .
C22 C -0.0765(2) 0.2789(3) 0.05196(15) 0.0429(9) Uani 1 1 d D . . . .
H22A H -0.049787 0.339265 0.050026 0.051 Uiso 1 1 calc R U . . .
H22B H -0.114426 0.278722 0.025657 0.051 Uiso 1 1 calc R U . . .
C23 C -0.03745(18) 0.1819(3) 0.05241(12) 0.0333(7) Uani 1 1 d D . . . .
H23A H -0.020321 0.182207 0.026727 0.04 Uiso 1 1 calc R U . . .
H23B H -0.066097 0.121615 0.049735 0.04 Uiso 1 1 calc R U . . .
C24 C 0.22928(17) 0.4617(3) 0.09170(11) 0.0289(7) Uani 1 1 d . . . . .
C25 C 0.29715(19) 0.4621(3) 0.10049(13) 0.0345(7) Uani 1 1 d . . . . .
C26 C 0.3309(2) 0.5499(3) 0.11950(14) 0.0416(9) Uani 1 1 d . . . . .
H26 H 0.376336 0.55251 0.124749 0.05 Uiso 1 1 calc R U . . .
C27 C 0.2995(2) 0.6322(3) 0.13069(15) 0.0465(10) Uani 1 1 d . . . . .
H27 H 0.323179 0.692015 0.142478 0.056 Uiso 1 1 calc R U . . .
C28 C 0.2338(2) 0.6292(3) 0.12499(14) 0.0391(8) Uani 1 1 d . . . . .
H28 H 0.213061 0.685654 0.134102 0.047 Uiso 1 1 calc R U . . .
C29 C 0.19727(18) 0.5433(3) 0.10582(12) 0.0309(7) Uani 1 1 d . . . . .
C30 C 0.3296(12) 0.378(3) 0.0881(7) 0.031(3) Uani 0.51(4) 1 d D . P A 1
H30 H 0.304783 0.316 0.092469 0.038 Uiso 0.51(4) 1 calc R U P A 1
C31 C 0.3973(11) 0.3620(15) 0.1191(7) 0.041(4) Uani 0.51(4) 1 d D . P A 1
H31A H 0.424923 0.420229 0.115991 0.049 Uiso 0.51(4) 1 calc R U P A 1
H31B H 0.394931 0.361681 0.149738 0.049 Uiso 0.51(4) 1 calc R U P A 1
C32 C 0.4279(9) 0.2629(17) 0.1103(8) 0.058(5) Uani 0.51(4) 1 d D . P A 1
H32A H 0.403068 0.204307 0.116758 0.069 Uiso 0.51(4) 1 calc R U P A 1
H32B H 0.472327 0.258405 0.130201 0.069 Uiso 0.51(4) 1 calc R U P A 1
C33 C 0.4300(9) 0.2557(17) 0.0629(8) 0.062(5) Uani 0.51(4) 1 d D . P A 1
H33A H 0.45912 0.309165 0.057261 0.075 Uiso 0.51(4) 1 calc R U P A 1
H33B H 0.447164 0.188015 0.057772 0.075 Uiso 0.51(4) 1 calc R U P A 1
C34 C 0.3627(9) 0.2700(11) 0.0317(6) 0.043(3) Uani 0.51(4) 1 d D . P A 1
H34A H 0.335225 0.211652 0.034895 0.052 Uiso 0.51(4) 1 calc R U P A 1
H34B H 0.365199 0.270302 0.001111 0.052 Uiso 0.51(4) 1 calc R U P A 1
C35 C 0.3323(8) 0.3695(9) 0.0407(6) 0.037(3) Uani 0.51(4) 1 d D . P A 1
H35A H 0.287969 0.374425 0.020726 0.045 Uiso 0.51(4) 1 calc R U P A 1
H35B H 0.357354 0.42793 0.034374 0.045 Uiso 0.51(4) 1 calc R U P A 1
C130 C 0.3366(13) 0.361(3) 0.0932(6) 0.031(3) Uani 0.49(4) 1 d D . P A 2
H130 H 0.307227 0.300761 0.089575 0.038 Uiso 0.49(4) 1 calc R U P A 2
C131 C 0.3974(12) 0.3390(19) 0.1306(7) 0.048(5) Uani 0.49(4) 1 d D . P A 2
H13C H 0.427388 0.397669 0.134162 0.057 Uiso 0.49(4) 1 calc R U P A 2
H13D H 0.385734 0.330505 0.158247 0.057 Uiso 0.49(4) 1 calc R U P A 2
C132 C 0.4306(12) 0.242(2) 0.1214(8) 0.062(6) Uani 0.49(4) 1 d D . P A 2
H13E H 0.401432 0.183014 0.119388 0.074 Uiso 0.49(4) 1 calc R U P A 2
H13F H 0.469939 0.229851 0.145904 0.074 Uiso 0.49(4) 1 calc R U P A 2
C133 C 0.4486(13) 0.253(2) 0.0788(10) 0.073(6) Uani 0.49(4) 1 d D . P A 2
H13G H 0.468728 0.188691 0.072663 0.088 Uiso 0.49(4) 1 calc R U P A 2
H13H H 0.480204 0.309149 0.081434 0.088 Uiso 0.49(4) 1 calc R U P A 2
C134 C 0.3882(16) 0.2758(14) 0.0411(7) 0.059(5) Uani 0.49(4) 1 d D . P A 2
H13I H 0.357579 0.218004 0.037511 0.071 Uiso 0.49(4) 1 calc R U P A 2
H13J H 0.400053 0.283715 0.013472 0.071 Uiso 0.49(4) 1 calc R U P A 2
C135 C 0.3562(16) 0.3744(15) 0.0507(7) 0.064(5) Uani 0.49(4) 1 d D . P A 2
H13K H 0.317651 0.389738 0.025991 0.077 Uiso 0.49(4) 1 calc R U P A 2
H13L H 0.386652 0.432474 0.053938 0.077 Uiso 0.49(4) 1 calc R U P A 2
C36 C 0.12542(18) 0.5390(2) 0.10074(12) 0.0304(7) Uani 1 1 d . . . . .
H36 H 0.11362 0.464946 0.100839 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1066(2) 0.5900(3) 0.13885(12) 0.0376(8) Uani 1 1 d . . . . .
H37A H 0.133181 0.561198 0.167016 0.045 Uiso 1 1 calc R U . . .
H37B H 0.115312 0.664462 0.138921 0.045 Uiso 1 1 calc R U . . .
C38 C 0.0355(2) 0.5725(3) 0.13453(14) 0.0446(9) Uani 1 1 d . . . . .
H38A H 0.024141 0.607767 0.158819 0.053 Uiso 1 1 calc R U . . .
H38B H 0.027695 0.498264 0.136957 0.053 Uiso 1 1 calc R U . . .
C39 C -0.0075(2) 0.6122(3) 0.09087(14) 0.0403(8) Uani 1 1 d . . . . .
H39A H -0.052759 0.593051 0.087917 0.048 Uiso 1 1 calc R U . . .
H39B H -0.00491 0.68785 0.090449 0.048 Uiso 1 1 calc R U . . .
C40 C 0.0123(2) 0.5688(4) 0.05219(14) 0.0458(9) Uani 1 1 d . . . . .
H40A H -0.013039 0.602969 0.024914 0.055 Uiso 1 1 calc R U . . .
H40B H 0.002102 0.494774 0.049377 0.055 Uiso 1 1 calc R U . . .
C41 C 0.08418(19) 0.5839(3) 0.05750(12) 0.0380(8) Uani 1 1 d . . . . .
H41A H 0.095514 0.5504 0.032817 0.046 Uiso 1 1 calc R U . . .
H41B H 0.093459 0.658017 0.056547 0.046 Uiso 1 1 calc R U . . .
C51 C 0.40939(16) 0.1065(3) 0.42642(11) 0.0298(7) Uani 1 1 d . . . . .
H51A H 0.447542 0.099993 0.415905 0.036 Uiso 1 1 calc R U . . .
H51B H 0.40261 0.042313 0.440458 0.036 Uiso 1 1 calc R U . . .
H51C H 0.415866 0.162541 0.447711 0.036 Uiso 1 1 calc R U . . .
C52 C 0.35042(15) 0.1292(2) 0.38776(11) 0.0251(6) Uani 1 1 d . . . . .
C53 C 0.29237(15) 0.0896(2) 0.39245(11) 0.0254(6) Uani 1 1 d . . . . .
H53 H 0.296264 0.051231 0.418425 0.031 Uiso 1 1 calc R U . . .
C54 C 0.22933(15) 0.0987(2) 0.36426(11) 0.0253(6) Uani 1 1 d . . . . .
C55 C 0.17824(17) 0.0403(3) 0.37862(12) 0.0327(7) Uani 1 1 d . . . . .
H55A H 0.143626 0.087252 0.380096 0.039 Uiso 1 1 calc R U . . .
H55B H 0.197613 0.010083 0.407602 0.039 Uiso 1 1 calc R U . . .
H55C H 0.160492 -0.014268 0.357442 0.039 Uiso 1 1 calc R U . . .
C56 C 0.14541(15) 0.1573(3) 0.30461(11) 0.0275(6) Uani 1 1 d . . . . .
C57 C 0.11058(16) 0.2452(3) 0.31012(12) 0.0299(7) Uani 1 1 d . . . . .
C58 C 0.04449(19) 0.2498(3) 0.28814(14) 0.0401(9) Uani 1 1 d . . . . .
H58 H 0.019945 0.307511 0.291962 0.048 Uiso 1 1 calc R U . . .
C59 C 0.01471(17) 0.1699(4) 0.26070(14) 0.0454(10) Uani 1 1 d . . . . .
H59 H -0.030286 0.172578 0.246482 0.054 Uiso 1 1 calc R U . . .
C60 C 0.04978(18) 0.0879(3) 0.25418(13) 0.0396(8) Uani 1 1 d . . . . .
H60 H 0.028821 0.035745 0.234411 0.048 Uiso 1 1 calc R U . . .
C61 C 0.11586(16) 0.0780(3) 0.27567(11) 0.0304(7) Uani 1 1 d . . . . .
C62 C 0.14534(16) 0.3327(3) 0.33884(12) 0.0301(7) Uani 1 1 d . . . . .
H62 H 0.189841 0.334885 0.335477 0.036 Uiso 1 1 calc R U . . .
C63 C 0.11578(19) 0.4387(3) 0.32534(12) 0.0363(8) Uani 1 1 d . . . . .
H63A H 0.110742 0.450061 0.293792 0.044 Uiso 1 1 calc R U . . .
H63B H 0.072547 0.4421 0.329995 0.044 Uiso 1 1 calc R U . . .
C64 C 0.1589(2) 0.5219(3) 0.35230(13) 0.0403(8) Uani 1 1 d . . . . .
H64A H 0.138503 0.589628 0.343849 0.048 Uiso 1 1 calc R U . . .
H64B H 0.200853 0.5218 0.345718 0.048 Uiso 1 1 calc R U . . .
C65 C 0.1701(2) 0.5055(3) 0.40162(13) 0.0392(8) Uani 1 1 d . . . . .
H65A H 0.201283 0.557117 0.418077 0.047 Uiso 1 1 calc R U . . .
H65B H 0.129046 0.515465 0.40889 0.047 Uiso 1 1 calc R U . . .
C66 C 0.19600(18) 0.3985(3) 0.41560(12) 0.0360(8) Uani 1 1 d . . . . .
H66A H 0.198242 0.387831 0.446788 0.043 Uiso 1 1 calc R U . . .
H66B H 0.240227 0.392513 0.412812 0.043 Uiso 1 1 calc R U . . .
C67 C 0.15323(17) 0.3156(3) 0.38763(12) 0.0330(7) Uani 1 1 d . . . . .
H67A H 0.172753 0.247454 0.39641 0.04 Uiso 1 1 calc R U . . .
H67B H 0.110326 0.31657 0.392875 0.04 Uiso 1 1 calc R U . . .
C68 C 0.15456(17) -0.0109(3) 0.26661(12) 0.0323(7) Uani 1 1 d . . . . .
H68 H 0.197176 -0.009533 0.289595 0.039 Uiso 1 1 calc R U . . .
C69 C 0.1680(3) 0.0013(3) 0.22234(14) 0.0473(10) Uani 1 1 d . . . . .
H69A H 0.189696 0.0678 0.221629 0.057 Uiso 1 1 calc R U . . .
H69B H 0.126667 0.00184 0.19875 0.057 Uiso 1 1 calc R U . . .
C70 C 0.2106(3) -0.0855(4) 0.21388(17) 0.0631(14) Uani 1 1 d . . . . .
H70A H 0.216057 -0.077445 0.184216 0.076 Uiso 1 1 calc R U . . .
H70B H 0.253809 -0.081062 0.235434 0.076 Uiso 1 1 calc R U . . .
C71 C 0.1818(3) -0.1891(4) 0.21736(17) 0.0631(15) Uani 1 1 d . . . . .
H71A H 0.211955 -0.243243 0.213923 0.076 Uiso 1 1 calc R U . . .
H71B H 0.141193 -0.196948 0.193398 0.076 Uiso 1 1 calc R U . . .
C72 C 0.1680(3) -0.2022(3) 0.26131(18) 0.0547(11) Uani 1 1 d . . . . .
H72A H 0.209079 -0.202193 0.285103 0.066 Uiso 1 1 calc R U . . .
H72B H 0.146488 -0.268887 0.261875 0.066 Uiso 1 1 calc R U . . .
C73 C 0.1248(2) -0.1158(3) 0.26920(19) 0.0548(12) Uani 1 1 d . . . . .
H73A H 0.082148 -0.119908 0.246986 0.066 Uiso 1 1 calc R U . . .
H73B H 0.118098 -0.124511 0.298483 0.066 Uiso 1 1 calc R U . . .
C74 C 0.41897(15) 0.2142(2) 0.35323(11) 0.0251(6) Uani 1 1 d . . . . .
C75 C 0.44598(15) 0.3043(3) 0.37572(11) 0.0271(6) Uani 1 1 d . . . . .
C76 C 0.50671(16) 0.3360(3) 0.37375(12) 0.0318(7) Uani 1 1 d . . . . .
H76 H 0.525151 0.396506 0.388775 0.038 Uiso 1 1 calc R U . . .
C77 C 0.54039(16) 0.2817(3) 0.35057(13) 0.0351(8) Uani 1 1 d . . . . .
H77 H 0.581864 0.304151 0.349999 0.042 Uiso 1 1 calc R U . . .
C78 C 0.51357(17) 0.1936(3) 0.32791(12) 0.0333(7) Uani 1 1 d . . . . .
H78 H 0.53672 0.157149 0.311456 0.04 Uiso 1 1 calc R U . . .
C79 C 0.45312(16) 0.1577(3) 0.32896(11) 0.0286(7) Uani 1 1 d . . . . .
C80 C 0.41108(15) 0.3695(3) 0.40132(12) 0.0294(7) Uani 1 1 d . . . . .
H80 H 0.369129 0.335538 0.399862 0.035 Uiso 1 1 calc R U . . .
C81 C 0.3966(2) 0.4767(3) 0.38118(13) 0.0427(9) Uani 1 1 d . . . . .
H81A H 0.437618 0.509536 0.380718 0.051 Uiso 1 1 calc R U . . .
H81B H 0.369454 0.469986 0.350455 0.051 Uiso 1 1 calc R U . . .
C82 C 0.3623(2) 0.5457(3) 0.40595(14) 0.0444(9) Uani 1 1 d . . . . .
H82A H 0.356576 0.614669 0.392466 0.053 Uiso 1 1 calc R U . . .
H82B H 0.31905 0.517363 0.403644 0.053 Uiso 1 1 calc R U . . .
C83 C 0.40038(19) 0.5544(3) 0.45389(13) 0.0360(8) Uani 1 1 d . . . . .
H83A H 0.375694 0.595476 0.469694 0.043 Uiso 1 1 calc R U . . .
H83B H 0.441672 0.590002 0.456447 0.043 Uiso 1 1 calc R U . . .
C84 C 0.4138(2) 0.4482(3) 0.47461(13) 0.0386(8) Uani 1 1 d . . . . .
H84A H 0.440008 0.455023 0.505557 0.046 Uiso 1 1 calc R U . . .
H84B H 0.37249 0.415124 0.474245 0.046 Uiso 1 1 calc R U . . .
C85 C 0.44947(18) 0.3812(3) 0.44997(12) 0.0340(7) Uani 1 1 d . . . . .
H85A H 0.456911 0.312646 0.463834 0.041 Uiso 1 1 calc R U . . .
H85B H 0.492011 0.412026 0.452057 0.041 Uiso 1 1 calc R U . . .
C86 C 0.42529(16) 0.0596(3) 0.30484(12) 0.0297(7) Uani 1 1 d . . . . .
H86 H 0.378756 0.072969 0.28965 0.036 Uiso 1 1 calc R U . . .
C87 C 0.4575(2) 0.0304(3) 0.26937(14) 0.0402(8) Uani 1 1 d . . . . .
H87A H 0.454433 0.088787 0.249038 0.048 Uiso 1 1 calc R U . . .
H87B H 0.503722 0.016076 0.283346 0.048 Uiso 1 1 calc R U . . .
C88 C 0.4257(2) -0.0641(4) 0.24335(15) 0.0496(10) Uani 1 1 d . . . . .
H88A H 0.379928 -0.048864 0.228113 0.06 Uiso 1 1 calc R U . . .
H88B H 0.447599 -0.080903 0.220884 0.06 Uiso 1 1 calc R U . . .
C89 C 0.4295(3) -0.1543(3) 0.27335(17) 0.0530(11) Uani 1 1 d . . . . .
H89A H 0.475265 -0.173611 0.286375 0.064 Uiso 1 1 calc R U . . .
H89B H 0.406938 -0.213465 0.256218 0.064 Uiso 1 1 calc R U . . .
C90 C 0.3992(2) -0.1295(3) 0.30981(16) 0.0464(10) Uani 1 1 d . . . . .
H90A H 0.405632 -0.188261 0.330279 0.056 Uiso 1 1 calc R U . . .
H90B H 0.352256 -0.119702 0.296913 0.056 Uiso 1 1 calc R U . . .
C91 C 0.42817(18) -0.0326(3) 0.33555(13) 0.0354(7) Uani 1 1 d . . . . .
H91A H 0.473601 -0.045966 0.352208 0.042 Uiso 1 1 calc R U . . .
H91B H 0.404142 -0.016041 0.35686 0.042 Uiso 1 1 calc R U . . .
O1 O 0.3173(8) 0.4251(8) 0.2721(6) 0.036(2) Uani 0.70(2) 1 d D . P B 1
C101 C 0.2807(4) 0.5182(7) 0.2607(5) 0.061(3) Uani 0.70(2) 1 d D . P B 1
H10A H 0.251409 0.527111 0.279291 0.073 Uiso 0.70(2) 1 calc R U P B 1
H10B H 0.254635 0.516785 0.229616 0.073 Uiso 0.70(2) 1 calc R U P B 1
C102 C 0.3289(4) 0.6035(5) 0.2685(4) 0.060(3) Uani 0.70(2) 1 d D . P B 1
H10C H 0.313835 0.659031 0.246822 0.072 Uiso 0.70(2) 1 calc R U P B 1
H10D H 0.336446 0.632116 0.29835 0.072 Uiso 0.70(2) 1 calc R U P B 1
C103 C 0.3875(5) 0.5564(5) 0.2635(4) 0.059(3) Uani 0.70(2) 1 d D . P B 1
H10E H 0.425363 0.578928 0.287417 0.071 Uiso 0.70(2) 1 calc R U P B 1
H10F H 0.39418 0.576922 0.235159 0.071 Uiso 0.70(2) 1 calc R U P B 1
C104 C 0.3799(5) 0.4418(5) 0.2650(4) 0.037(2) Uani 0.70(2) 1 d D . P B 1
H10G H 0.381553 0.410159 0.237092 0.045 Uiso 0.70(2) 1 calc R U P B 1
H10H H 0.414566 0.41179 0.289273 0.045 Uiso 0.70(2) 1 calc R U P B 1
O201 O 0.316(2) 0.4263(19) 0.2794(17) 0.036(2) Uani 0.30(2) 1 d D . P B 2
C201 C 0.2833(9) 0.5231(16) 0.2768(6) 0.037(5) Uiso 0.30(2) 1 d D . P B 2
H20C H 0.2956 0.557736 0.305641 0.045 Uiso 0.30(2) 1 calc R U P B 2
H20D H 0.236047 0.512728 0.267456 0.045 Uiso 0.30(2) 1 calc R U P B 2
C202 C 0.3035(11) 0.5859(16) 0.2436(8) 0.064(6) Uiso 0.30(2) 1 d D . P B 2
H20E H 0.27308 0.576826 0.214023 0.077 Uiso 0.30(2) 1 calc R U P B 2
H20F H 0.30556 0.65951 0.251416 0.077 Uiso 0.30(2) 1 calc R U P B 2
C203 C 0.3681(16) 0.546(3) 0.2454(17) 0.14(2) Uiso 0.30(2) 1 d D . P B 2
H20G H 0.402042 0.582941 0.26779 0.174 Uiso 0.30(2) 1 calc R U P B 2
H20H H 0.376543 0.553272 0.216606 0.174 Uiso 0.30(2) 1 calc R U P B 2
C204 C 0.3661(14) 0.4358(19) 0.2574(12) 0.062(12) Uiso 0.30(2) 1 d D . P B 2
H20I H 0.355834 0.392406 0.230772 0.075 Uiso 0.30(2) 1 calc R U P B 2
H20J H 0.408333 0.414111 0.277098 0.075 Uiso 0.30(2) 1 calc R U P B 2
C111 C 0.2788(2) 0.8089(4) 0.38320(16) 0.0504(10) Uani 1 1 d . . . . .
H11A H 0.2381 0.775175 0.382583 0.06 Uiso 1 1 calc R U . . .
H11B H 0.30237 0.76657 0.367544 0.06 Uiso 1 1 calc R U . . .
H11C H 0.269758 0.876026 0.368982 0.06 Uiso 1 1 calc R U . . .
C112 C 0.3189(2) 0.8226(3) 0.43003(15) 0.0400(8) Uani 1 1 d . . . . .
C113 C 0.3860(2) 0.8243(3) 0.44062(16) 0.0448(9) Uani 1 1 d . . . . .
H113 H 0.406436 0.815948 0.418148 0.054 Uiso 1 1 calc R U . . .
C114 C 0.4231(2) 0.8382(3) 0.48359(17) 0.0508(11) Uani 1 1 d . . . . .
H114 H 0.468753 0.840007 0.490342 0.061 Uiso 1 1 calc R U . . .
C115 C 0.3940(3) 0.8493(3) 0.51664(17) 0.0547(12) Uani 1 1 d . . . . .
H115 H 0.419373 0.856981 0.54622 0.066 Uiso 1 1 calc R U . . .
C116 C 0.3271(3) 0.8491(4) 0.50620(17) 0.0536(11) Uani 1 1 d . . . . .
H116 H 0.306786 0.858224 0.528696 0.064 Uiso 1 1 calc R U . . .
C117 C 0.2900(2) 0.8357(3) 0.46329(16) 0.0486(10) Uani 1 1 d . . . . .
H117 H 0.244327 0.835534 0.456553 0.058 Uiso 1 1 calc R U . . .



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

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
Sm1 N2 2.440(3) . ?
Sm1 N1 2.448(3) . ?
Sm1 I1 3.1582(3) . ?
Sm1 I2 3.1832(3) . ?
Sm2 N4 2.508(3) . ?
Sm2 N3 2.524(3) . ?
Sm2 O201 2.53(3) . ?
Sm2 O1 2.572(11) . ?
Sm2 I2 3.2588(3) . ?
Sm2 I1 3.3471(3) . ?
N1 C2 1.322(5) . ?
N1 C24 1.430(4) . ?
N2 C4 1.333(4) . ?
N2 C6 1.420(4) . ?
N3 C52 1.332(4) . ?
N3 C74 1.428(4) . ?
N4 C54 1.327(4) . ?
N4 C56 1.436(4) . ?
C1 C2 1.524(5) . ?
C2 C3 1.406(5) . ?
C3 C4 1.405(5) . ?
C4 C5 1.515(4) . ?
C6 C11 1.416(4) . ?
C6 C7 1.418(5) . ?
C7 C8 1.392(5) . ?
C7 C12 1.510(4) . ?
C8 C9 1.390(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.398(5) . ?
C11 C18 1.513(5) . ?
C12 C17 1.527(5) . ?
C12 C13 1.539(5) . ?
C13 C14 1.528(5) . ?
C14 C15 1.523(6) . ?
C15 C16 1.527(5) . ?
C16 C17 1.531(5) . ?
C18 C19 1.529(5) . ?
C18 C23 1.535(5) . ?
C19 C20 1.520(6) . ?
C20 C21 1.524(6) . ?
C21 C22 1.520(6) . ?
C22 C23 1.522(5) . ?
C24 C29 1.412(5) . ?
C24 C25 1.415(5) . ?
C25 C26 1.400(5) . ?
C25 C30 1.42(2) . ?
C25 C130 1.62(3) . ?
C26 C27 1.373(6) . ?
C27 C28 1.383(7) . ?
C28 C29 1.406(5) . ?
C29 C36 1.519(5) . ?
C30 C31 1.528(12) . ?
C30 C35 1.528(12) . ?
C31 C32 1.516(12) . ?
C32 C33 1.528(14) . ?
C33 C34 1.521(13) . ?
C34 C35 1.522(12) . ?
C130 C131 1.529(12) . ?
C130 C135 1.538(14) . ?
C131 C132 1.520(13) . ?
C132 C133 1.523(15) . ?
C133 C134 1.528(15) . ?
C134 C135 1.534(13) . ?
C36 C41 1.527(5) . ?
C36 C37 1.538(5) . ?
C37 C38 1.524(6) . ?
C38 C39 1.525(6) . ?
C39 C40 1.524(6) . ?
C40 C41 1.530(5) . ?
C51 C52 1.527(4) . ?
C52 C53 1.406(4) . ?
C53 C54 1.407(5) . ?
C54 C55 1.518(4) . ?
C56 C57 1.411(5) . ?
C56 C61 1.412(5) . ?
C57 C58 1.402(5) . ?
C57 C62 1.521(5) . ?
C58 C59 1.394(6) . ?
C59 C60 1.362(6) . ?
C60 C61 1.404(5) . ?
C61 C68 1.507(5) . ?
C62 C67 1.530(5) . ?
C62 C63 1.533(5) . ?
C63 C64 1.526(6) . ?
C64 C65 1.533(5) . ?
C65 C66 1.523(5) . ?
C66 C67 1.533(5) . ?
C68 C73 1.526(5) . ?
C68 C69 1.527(5) . ?
C69 C70 1.534(7) . ?
C70 C71 1.507(8) . ?
C71 C72 1.522(8) . ?
C72 C73 1.530(7) . ?
C74 C75 1.414(5) . ?
C74 C79 1.419(5) . ?
C75 C76 1.397(5) . ?
C75 C80 1.521(5) . ?
C76 C77 1.374(5) . ?
C77 C78 1.393(6) . ?
C78 C79 1.400(5) . ?
C79 C86 1.525(5) . ?
C80 C81 1.534(5) . ?
C80 C85 1.541(5) . ?
C81 C82 1.523(6) . ?
C82 C83 1.517(6) . ?
C83 C84 1.527(5) . ?
C84 C85 1.526(5) . ?
C86 C87 1.535(5) . ?
C86 C91 1.541(5) . ?
C87 C88 1.535(6) . ?
C88 C89 1.504(7) . ?
C89 C90 1.523(6) . ?
C90 C91 1.540(5) . ?
O1 C101 1.439(9) . ?
O1 C104 1.453(12) . ?
C101 C102 1.497(10) . ?
C102 C103 1.460(10) . ?
C103 C104 1.508(8) . ?
O201 C201 1.441(15) . ?
O201 C204 1.452(18) . ?
C201 C202 1.496(16) . ?
C202 C203 1.479(19) . ?
C203 C204 1.492(18) . ?
C111 C112 1.506(6) . ?
C112 C117 1.387(7) . ?
C112 C113 1.393(6) . ?
C113 C114 1.385(7) . ?
C114 C115 1.381(8) . ?
C115 C116 1.388(8) . ?
C116 C117 1.383(7) . ?

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 73.84(9) . . ?
N2 Sm1 I1 131.77(6) . . ?
N1 Sm1 I1 120.82(6) . . ?
N2 Sm1 I2 125.60(6) . . ?
N1 Sm1 I2 119.67(6) . . ?
I1 Sm1 I2 88.988(8) . . ?
N4 Sm2 N3 72.94(9) . . ?
N4 Sm2 O201 137.4(8) . . ?
N3 Sm2 O201 101.4(12) . . ?
N4 Sm2 O1 142.3(3) . . ?
N3 Sm2 O1 104.5(5) . . ?
N4 Sm2 I2 132.60(6) . . ?
N3 Sm2 I2 110.32(6) . . ?
O201 Sm2 I2 89.5(9) . . ?
O1 Sm2 I2 84.3(3) . . ?
N4 Sm2 I1 94.36(6) . . ?
N3 Sm2 I1 164.65(6) . . ?
O201 Sm2 I1 81.9(11) . . ?
O1 Sm2 I1 80.1(4) . . ?
I2 Sm2 I1 84.553(7) . . ?
Sm1 I1 Sm2 92.477(8) . . ?
Sm1 I2 Sm2 93.700(9) . . ?
C2 N1 C24 120.2(3) . . ?
C2 N1 Sm1 134.4(2) . . ?
C24 N1 Sm1 105.3(2) . . ?
C4 N2 C6 119.7(3) . . ?
C4 N2 Sm1 134.5(2) . . ?
C6 N2 Sm1 105.76(19) . . ?
C52 N3 C74 117.7(3) . . ?
C52 N3 Sm2 133.4(2) . . ?
C74 N3 Sm2 108.81(19) . . ?
C54 N4 C56 116.3(3) . . ?
C54 N4 Sm2 134.0(2) . . ?
C56 N4 Sm2 109.6(2) . . ?
N1 C2 C3 124.1(3) . . ?
N1 C2 C1 121.9(3) . . ?
C3 C2 C1 113.9(3) . . ?
C4 C3 C2 129.2(3) . . ?
N2 C4 C3 123.8(3) . . ?
N2 C4 C5 120.1(3) . . ?
C3 C4 C5 116.0(3) . . ?
C11 C6 C7 120.5(3) . . ?
C11 C6 N2 118.6(3) . . ?
C7 C6 N2 120.6(3) . . ?
C8 C7 C6 118.3(3) . . ?
C8 C7 C12 119.9(3) . . ?
C6 C7 C12 121.7(3) . . ?
C9 C8 C7 121.5(3) . . ?
C10 C9 C8 119.7(3) . . ?
C9 C10 C11 121.4(3) . . ?
C10 C11 C6 118.4(3) . . ?
C10 C11 C18 120.3(3) . . ?
C6 C11 C18 121.2(3) . . ?
C7 C12 C17 114.9(3) . . ?
C7 C12 C13 110.3(3) . . ?
C17 C12 C13 109.0(3) . . ?
C14 C13 C12 111.7(3) . . ?
C15 C14 C13 111.0(3) . . ?
C14 C15 C16 110.8(3) . . ?
C15 C16 C17 111.2(3) . . ?
C12 C17 C16 111.3(3) . . ?
C11 C18 C19 113.5(3) . . ?
C11 C18 C23 111.5(3) . . ?
C19 C18 C23 110.0(3) . . ?
C20 C19 C18 111.5(3) . . ?
C19 C20 C21 111.7(3) . . ?
C22 C21 C20 111.4(3) . . ?
C21 C22 C23 112.0(3) . . ?
C22 C23 C18 112.4(3) . . ?
C29 C24 C25 120.7(3) . . ?
C29 C24 N1 119.7(3) . . ?
C25 C24 N1 119.4(3) . . ?
C26 C25 C24 118.2(4) . . ?
C26 C25 C30 121.1(14) . . ?
C24 C25 C30 120.7(14) . . ?
C26 C25 C130 119.7(13) . . ?
C24 C25 C130 121.9(13) . . ?
C27 C26 C25 121.1(4) . . ?
C26 C27 C28 120.8(4) . . ?
C27 C28 C29 120.6(4) . . ?
C28 C29 C24 118.3(3) . . ?
C28 C29 C36 120.4(3) . . ?
C24 C29 C36 121.3(3) . . ?
C25 C30 C31 112.5(19) . . ?
C25 C30 C35 119.3(18) . . ?
C31 C30 C35 109.2(12) . . ?
C32 C31 C30 112.5(13) . . ?
C31 C32 C33 112.0(13) . . ?
C34 C33 C32 110.1(11) . . ?
C33 C34 C35 111.5(10) . . ?
C34 C35 C30 112.8(12) . . ?
C131 C130 C135 108.2(13) . . ?
C131 C130 C25 114.4(18) . . ?
C135 C130 C25 109.0(18) . . ?
C132 C131 C130 111.0(14) . . ?
C131 C132 C133 110.6(15) . . ?
C132 C133 C134 109.7(13) . . ?
C133 C134 C135 110.0(13) . . ?
C134 C135 C130 109.7(14) . . ?
C29 C36 C41 113.5(3) . . ?
C29 C36 C37 113.3(3) . . ?
C41 C36 C37 109.0(3) . . ?
C38 C37 C36 110.7(3) . . ?
C37 C38 C39 111.6(3) . . ?
C40 C39 C38 111.8(4) . . ?
C39 C40 C41 112.1(3) . . ?
C36 C41 C40 111.3(3) . . ?
N3 C52 C53 124.9(3) . . ?
N3 C52 C51 120.9(3) . . ?
C53 C52 C51 114.2(3) . . ?
C52 C53 C54 129.4(3) . . ?
N4 C54 C53 124.9(3) . . ?
N4 C54 C55 120.1(3) . . ?
C53 C54 C55 115.0(3) . . ?
C57 C56 C61 121.3(3) . . ?
C57 C56 N4 118.1(3) . . ?
C61 C56 N4 120.5(3) . . ?
C58 C57 C56 118.6(4) . . ?
C58 C57 C62 121.7(3) . . ?
C56 C57 C62 119.7(3) . . ?
C59 C58 C57 120.2(4) . . ?
C60 C59 C58 120.3(3) . . ?
C59 C60 C61 122.2(4) . . ?
C60 C61 C56 117.3(4) . . ?
C60 C61 C68 121.5(3) . . ?
C56 C61 C68 121.1(3) . . ?
C57 C62 C67 113.1(3) . . ?
C57 C62 C63 114.5(3) . . ?
C67 C62 C63 109.4(3) . . ?
C64 C63 C62 110.3(3) . . ?
C63 C64 C65 111.6(3) . . ?
C66 C65 C64 111.4(3) . . ?
C65 C66 C67 111.6(3) . . ?
C62 C67 C66 111.1(3) . . ?
C61 C68 C73 114.5(3) . . ?
C61 C68 C69 111.1(3) . . ?
C73 C68 C69 109.8(4) . . ?
C68 C69 C70 111.6(4) . . ?
C71 C70 C69 111.5(5) . . ?
C70 C71 C72 111.3(4) . . ?
C71 C72 C73 111.0(4) . . ?
C68 C73 C72 111.4(4) . . ?
C75 C74 C79 120.2(3) . . ?
C75 C74 N3 120.4(3) . . ?
C79 C74 N3 119.3(3) . . ?
C76 C75 C74 118.8(3) . . ?
C76 C75 C80 118.5(3) . . ?
C74 C75 C80 122.7(3) . . ?
C77 C76 C75 121.5(3) . . ?
C76 C77 C78 119.8(3) . . ?
C77 C78 C79 121.2(3) . . ?
C78 C79 C74 118.4(3) . . ?
C78 C79 C86 120.4(3) . . ?
C74 C79 C86 121.2(3) . . ?
C75 C80 C81 111.1(3) . . ?
C75 C80 C85 112.7(3) . . ?
C81 C80 C85 108.5(3) . . ?
C82 C81 C80 113.2(4) . . ?
C83 C82 C81 111.1(3) . . ?
C82 C83 C84 110.3(3) . . ?
C85 C84 C83 111.1(3) . . ?
C84 C85 C80 111.5(3) . . ?
C79 C86 C87 112.4(3) . . ?
C79 C86 C91 113.4(3) . . ?
C87 C86 C91 109.2(3) . . ?
C88 C87 C86 111.6(3) . . ?
C89 C88 C87 110.6(4) . . ?
C88 C89 C90 111.1(4) . . ?
C89 C90 C91 112.4(4) . . ?
C90 C91 C86 111.6(3) . . ?
C101 O1 C104 107.8(7) . . ?
C101 O1 Sm2 127.8(9) . . ?
C104 O1 Sm2 122.9(5) . . ?
O1 C101 C102 106.2(9) . . ?
C103 C102 C101 104.8(6) . . ?
C102 C103 C104 107.9(6) . . ?
O1 C104 C103 105.6(6) . . ?
C201 O201 C204 108.7(14) . . ?
C201 O201 Sm2 130(2) . . ?
C204 O201 Sm2 115.4(19) . . ?
O201 C201 C202 106.4(14) . . ?
C203 C202 C201 104.1(15) . . ?
C202 C203 C204 104.7(17) . . ?
O201 C204 C203 106.6(16) . . ?
C117 C112 C113 118.7(4) . . ?
C117 C112 C111 120.8(4) . . ?
C113 C112 C111 120.5(4) . . ?
C114 C113 C112 120.7(5) . . ?
C115 C114 C113 120.2(4) . . ?
C114 C115 C116 119.3(5) . . ?
C117 C116 C115 120.5(5) . . ?
C116 C117 C112 120.5(4) . . ?



# END of CIF
