#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:49:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179492 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/89/4338972.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4338972
loop_
_publ_author_name
'Domingos, Angela'
'Lopes, Irene'
'Waerenborgh, João C'
'Marques, Noémia'
'Lin, G. Y.'
'Zhang, X. W.'
'Takats, Josef'
'McDonald, Robert'
'Hillier, Anna C.'
'Sella, Andrea'
'Elsegood, Mark R. J.'
'Day, Victor W.'
_publ_section_title
;
 Trapping of anionic organic radicals by (TpMe2)2Ln (Ln = Sm, Eu).
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9415
_journal_page_last               9424
_journal_paper_doi               10.1021/ic701364k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C51 H72 B2 N12 O2 Sm'
_chemical_formula_weight         1057.18
_chemical_name_systematic
;
  Bis(hydrido(tris-(3,5-dimethylpyrazolyl)borato)samarium(III) para-
  (3,5-di-t-Butyl)benzohemiquinone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.96(3)
_cell_angle_beta                 74.29(3)
_cell_angle_gamma                71.14(3)
_cell_formula_units_Z            2
_cell_length_a                   10.924(2)
_cell_length_b                   15.044(3)
_cell_length_c                   18.785(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      12.5
_cell_volume                     2799.5(12)
_computing_cell_refinement       'Syntex P-1'
_computing_data_collection       'Syntex P-1'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Syntex P-1'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7948
_diffrn_reflns_theta_full        22.96
_diffrn_reflns_theta_max         22.96
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 300
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '360 deg. psi-scans for 6 reflections'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         7668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0655P)²+0.5963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                5609
_reflns_number_total             7668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701364k-file001.cif
_cod_data_source_block           compound4(JTF4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2799.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sm Sm 0.41300(5) 0.42825(3) 0.24824(3) 0.03526(15) Uani 1 1 d .
O1 O 0.5219(6) 0.2755(4) 0.2433(3) 0.0553(16) Uani 1 1 d .
O2 O 0.6406(7) -0.0942(4) 0.1648(5) 0.093(3) Uani 1 1 d .
N11 N 0.5745(7) 0.4861(4) 0.3677(4) 0.0394(16) Uani 1 1 d .
N12 N 0.5425(7) 0.4097(5) 0.3482(4) 0.0458(18) Uani 1 1 d .
N21 N 0.3723(7) 0.6218(5) 0.3583(4) 0.0492(19) Uani 1 1 d .
N22 N 0.2939(7) 0.5714(5) 0.3451(4) 0.0510(19) Uani 1 1 d .
N31 N 0.5880(8) 0.5766(5) 0.2516(4) 0.0426(15) Uani 1 1 d .
N32 N 0.5536(7) 0.5298(4) 0.2009(3) 0.0411(16) Uani 1 1 d .
N41 N 0.3233(7) 0.3414(5) 0.1084(4) 0.0448(17) Uani 1 1 d .
N42 N 0.4366(7) 0.3529(5) 0.1208(4) 0.0480(18) Uani 1 1 d .
N51 N 0.1832(7) 0.5130(5) 0.1470(4) 0.0486(19) Uani 1 1 d .
N52 N 0.2496(7) 0.5477(5) 0.1871(4) 0.0468(18) Uani 1 1 d .
N61 N 0.1316(7) 0.3874(5) 0.2289(4) 0.0474(18) Uani 1 1 d .
N62 N 0.2066(7) 0.3840(5) 0.2778(4) 0.0496(18) Uani 1 1 d .
C13 C 0.5993(9) 0.3414(6) 0.3867(5) 0.047(2) Uani 1 1 d .
C14 C 0.6626(9) 0.3718(6) 0.4311(5) 0.051(2) Uani 1 1 d .
H14 H 0.7055 0.3379 0.4641 0.062 Uiso 1 1 calc R
C15 C 0.6484(8) 0.4622(6) 0.4161(4) 0.041(2) Uani 1 1 d .
C16 C 0.7019(10) 0.5291(7) 0.4479(5) 0.065(3) Uani 1 1 d .
H16A H 0.7656 0.5455 0.4087 0.097 Uiso 1 1 calc R
H16B H 0.7455 0.4991 0.4839 0.097 Uiso 1 1 calc R
H16C H 0.6284 0.5852 0.4715 0.097 Uiso 1 1 calc R
C17 C 0.5831(12) 0.2455(7) 0.3862(6) 0.081(3) Uani 1 1 d .
H17A H 0.4931 0.2523 0.3853 0.122 Uiso 1 1 calc R
H17B H 0.5990 0.2171 0.4301 0.122 Uiso 1 1 calc R
H17C H 0.6468 0.2063 0.3430 0.122 Uiso 1 1 calc R
C23 C 0.1636(9) 0.6280(7) 0.3736(5) 0.061(3) Uani 1 1 d .
C24 C 0.1611(11) 0.7151(7) 0.4026(5) 0.069(3) Uani 1 1 d .
H24 H 0.0847 0.7666 0.4248 0.083 Uiso 1 1 calc R
C25 C 0.2928(11) 0.7096(6) 0.3916(5) 0.056(3) Uani 1 1 d .
C26 C 0.3447(12) 0.7829(6) 0.4105(6) 0.086(4) Uani 1 1 d .
H26A H 0.4091 0.7568 0.4375 0.129 Uiso 1 1 calc R
H26B H 0.2712 0.8347 0.4406 0.129 Uiso 1 1 calc R
H26C H 0.3875 0.8048 0.3657 0.129 Uiso 1 1 calc R
C27 C 0.0456(10) 0.6005(8) 0.3684(7) 0.089(4) Uani 1 1 d .
H27A H 0.0621 0.5745 0.3187 0.134 Uiso 1 1 calc R
H27B H -0.0345 0.6552 0.3809 0.134 Uiso 1 1 calc R
H27C H 0.0338 0.5542 0.4023 0.134 Uiso 1 1 calc R
C33 C 0.6030(9) 0.5558(6) 0.1337(5) 0.053(2) Uani 1 1 d .
C34 C 0.6723(10) 0.6160(7) 0.1386(6) 0.065(3) Uani 1 1 d .
H34 H 0.7164 0.6438 0.1004 0.078 Uiso 1 1 calc R
C35 C 0.6616(10) 0.6260(7) 0.2134(6) 0.066(3) Uani 1 1 d .
C36 C 0.7236(13) 0.6846(9) 0.2485(6) 0.100(5) Uani 1 1 d .
H36A H 0.7835 0.6448 0.2736 0.150 Uiso 1 1 calc R
H36B H 0.6534 0.7332 0.2835 0.150 Uiso 1 1 calc R
H36C H 0.7733 0.7128 0.2105 0.150 Uiso 1 1 calc R
C37 C 0.5734(11) 0.5276(8) 0.0657(5) 0.074(3) Uani 1 1 d .
H37A H 0.5112 0.4935 0.0790 0.111 Uiso 1 1 calc R
H37B H 0.6557 0.4882 0.0310 0.111 Uiso 1 1 calc R
H37C H 0.5345 0.5831 0.0432 0.111 Uiso 1 1 calc R
C43 C 0.5414(9) 0.2881(6) 0.0738(5) 0.053(2) Uani 1 1 d .
C44 C 0.4983(11) 0.2371(6) 0.0308(5) 0.067(3) Uani 1 1 d .
H44 H 0.5524 0.1892 -0.0067 0.081 Uiso 1 1 calc R
C45 C 0.3598(10) 0.2709(6) 0.0545(5) 0.050(2) Uani 1 1 d .
C46 C 0.2586(11) 0.2407(7) 0.0298(6) 0.079(3) Uani 1 1 d .
H46A H 0.1825 0.2952 0.0298 0.119 Uiso 1 1 calc R
H46B H 0.2290 0.1986 0.0633 0.119 Uiso 1 1 calc R
H46C H 0.2994 0.2090 -0.0194 0.119 Uiso 1 1 calc R
C47 C 0.6847(9) 0.2800(7) 0.0692(5) 0.066(3) Uani 1 1 d .
H47A H 0.6847 0.3192 0.1094 0.099 Uiso 1 1 calc R
H47B H 0.7250 0.2999 0.0228 0.099 Uiso 1 1 calc R
H47C H 0.7355 0.2155 0.0724 0.099 Uiso 1 1 calc R
C53 C 0.2283(9) 0.6383(5) 0.1714(5) 0.045(2) Uani 1 1 d .
C54 C 0.1481(9) 0.6602(6) 0.1243(5) 0.055(2) Uani 1 1 d .
H54 H 0.1182 0.7180 0.1055 0.066 Uiso 1 1 calc R
C55 C 0.1208(9) 0.5797(7) 0.1102(5) 0.057(3) Uani 1 1 d .
C56 C 0.0425(11) 0.5641(8) 0.0590(6) 0.083(3) Uani 1 1 d .
H56A H -0.0277 0.5413 0.0860 0.124 Uiso 1 1 calc R
H56B H 0.1024 0.5184 0.0183 0.124 Uiso 1 1 calc R
H56C H 0.0032 0.6225 0.0401 0.124 Uiso 1 1 calc R
C57 C 0.2824(11) 0.7049(6) 0.2021(6) 0.068(3) Uani 1 1 d .
H57A H 0.3068 0.6821 0.2458 0.102 Uiso 1 1 calc R
H57B H 0.2145 0.7663 0.2147 0.102 Uiso 1 1 calc R
H57C H 0.3606 0.7090 0.1656 0.102 Uiso 1 1 calc R
C63 C 0.1410(10) 0.3569(7) 0.3408(5) 0.058(3) Uani 1 1 d .
C64 C 0.0271(9) 0.3448(7) 0.3321(6) 0.068(3) Uani 1 1 d .
H64 H -0.0365 0.3280 0.3682 0.081 Uiso 1 1 calc R
C65 C 0.0231(10) 0.3613(7) 0.2625(6) 0.068(3) Uani 1 1 d .
C66 C -0.0824(11) 0.3613(9) 0.2243(7) 0.095(4) Uani 1 1 d .
H66A H -0.1562 0.3489 0.2589 0.142 Uiso 1 1 calc R
H66B H -0.0430 0.3132 0.1832 0.142 Uiso 1 1 calc R
H66C H -0.1148 0.4218 0.2064 0.142 Uiso 1 1 calc R
C67 C 0.1925(11) 0.3439(9) 0.4068(6) 0.090(4) Uani 1 1 d .
H67A H 0.2448 0.3843 0.4070 0.136 Uiso 1 1 calc R
H67B H 0.2483 0.2793 0.4050 0.136 Uiso 1 1 calc R
H67C H 0.1179 0.3596 0.4511 0.136 Uiso 1 1 calc R
C71 C 0.5474(9) 0.1866(5) 0.2239(5) 0.045(2) Uani 1 1 d .
C72 C 0.6831(9) 0.1257(6) 0.2028(6) 0.064(3) Uani 1 1 d .
H72 H 0.7501 0.1506 0.2042 0.077 Uiso 1 1 calc R
C73 C 0.7207(9) 0.0318(5) 0.1802(5) 0.055(2) Uani 1 1 d .
C74 C 0.6148(9) -0.0071(6) 0.1798(6) 0.058(3) Uani 1 1 d .
C75 C 0.4728(9) 0.0561(6) 0.2020(5) 0.054(2) Uani 1 1 d .
C76 C 0.4469(9) 0.1497(6) 0.2225(5) 0.047(2) Uani 1 1 d .
H76 H 0.3578 0.1902 0.2359 0.056 Uiso 1 1 calc R
C77 C 0.8661(11) -0.0351(7) 0.1577(7) 0.082(4) Uani 1 1 d .
C78 C 0.9628(11) 0.0224(10) 0.1534(10) 0.149(7) Uani 1 1 d .
H78A H 0.9448 0.0537 0.2015 0.224 Uiso 1 1 calc R
H78B H 0.9487 0.0684 0.1184 0.224 Uiso 1 1 calc R
H78C H 1.0546 -0.0195 0.1378 0.224 Uiso 1 1 calc R
C79 C 0.9008(13) -0.0845(9) 0.0798(8) 0.123(5) Uani 1 1 d .
H79A H 0.8552 -0.1297 0.0821 0.185 Uiso 1 1 calc R
H79B H 0.9965 -0.1161 0.0616 0.185 Uiso 1 1 calc R
H79C H 0.8724 -0.0385 0.0469 0.185 Uiso 1 1 calc R
C80 C 0.8864(13) -0.1082(9) 0.2149(8) 0.125(6) Uani 1 1 d .
H80A H 0.8394 -0.0775 0.2641 0.187 Uiso 1 1 calc R
H80B H 0.9810 -0.1358 0.2104 0.187 Uiso 1 1 calc R
H80C H 0.8516 -0.1567 0.2057 0.187 Uiso 1 1 calc R
C81 C 0.3604(11) 0.0186(7) 0.1994(7) 0.077(3) Uani 1 1 d .
C82 C 0.3880(12) -0.0225(9) 0.1185(7) 0.106(5) Uani 1 1 d .
H82A H 0.4778 -0.0674 0.1019 0.159 Uiso 1 1 calc R
H82B H 0.3793 0.0277 0.0866 0.159 Uiso 1 1 calc R
H82C H 0.3240 -0.0531 0.1170 0.159 Uiso 1 1 calc R
C83 C 0.3521(13) -0.0584(8) 0.2536(8) 0.115(5) Uani 1 1 d .
H83A H 0.4384 -0.1074 0.2429 0.172 Uiso 1 1 calc R
H83B H 0.2857 -0.0846 0.2477 0.172 Uiso 1 1 calc R
H83C H 0.3269 -0.0309 0.3038 0.172 Uiso 1 1 calc R
C84 C 0.2224(11) 0.0971(8) 0.2204(7) 0.097(4) Uani 1 1 d .
H84A H 0.2002 0.1216 0.2712 0.145 Uiso 1 1 calc R
H84B H 0.1549 0.0720 0.2145 0.145 Uiso 1 1 calc R
H84C H 0.2257 0.1468 0.1887 0.145 Uiso 1 1 calc R
B1 B 0.5251(10) 0.5812(6) 0.3384(5) 0.040(2) Uani 1 1 d .
H1B H 0.5556 0.6250 0.3618 0.048 Uiso 1 1 calc R
B2 B 0.1815(10) 0.4107(8) 0.1483(6) 0.053(3) Uani 1 1 d .
H2B H 0.1188 0.4048 0.1214 0.063 Uiso 1 1 calc R
C1S C -0.016(3) 0.0187(19) 0.4689(12) 0.117(10) Uiso 0.50 1 d PG
C2S C -0.086(2) -0.0391(17) 0.5039(13) 0.15(4) Uiso 0.50 1 d PG
C3S C -0.0577(19) -0.0816(12) 0.5660(11) 0.124(10) Uiso 0.50 1 d PG
C4S C 0.0411(19) -0.0662(12) 0.5930(8) 0.086(7) Uiso 0.50 1 d PG
C5S C 0.1110(16) -0.0083(13) 0.5579(11) 0.119(10) Uiso 0.50 1 d PG
C6S C 0.082(2) 0.0341(15) 0.4959(12) 0.11(3) Uiso 0.50 1 d PG
C7S C 0.573(2) -0.0466(18) 0.3933(9) 0.103(8) Uiso 0.50 1 d PG
C8S C 0.479(3) 0.0409(16) 0.4246(16) 0.162(15) Uiso 0.50 1 d PG
C9S C 0.440(3) 0.0633(16) 0.5010(17) 0.184(19) Uiso 0.50 1 d PG
C10S C 0.495(3) -0.002(2) 0.5461(9) 0.135(12) Uiso 0.50 1 d PG
C11S C 0.589(3) -0.089(2) 0.5148(13) 0.174(18) Uiso 0.50 1 d PG
C12S C 0.6281(18) -0.1116(13) 0.4383(14) 0.129(11) Uiso 0.50 1 d PG
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Sm N62 85.3(2) . .
O1 Sm N32 116.6(2) . .
N62 Sm N32 155.7(2) . .
O1 Sm N22 138.8(2) . .
N62 Sm N22 90.8(2) . .
N32 Sm N22 79.5(2) . .
O1 Sm N42 72.1(2) . .
N62 Sm N42 79.8(2) . .
N32 Sm N42 96.3(2) . .
N22 Sm N42 147.2(2) . .
O1 Sm N52 140.8(2) . .
N62 Sm N52 74.7(2) . .
N32 Sm N52 81.3(2) . .
N22 Sm N52 75.8(2) . .
N42 Sm N52 71.4(2) . .
O1 Sm N12 74.3(2) . .
N62 Sm N12 117.7(2) . .
N32 Sm N12 80.5(2) . .
N22 Sm N12 71.5(2) . .
N42 Sm N12 140.4(2) . .
N52 Sm N12 144.9(2) . .
C71 O1 Sm 154.2(6) . .
C15 N11 N12 109.8(6) . .
C15 N11 B1 128.2(7) . .
N12 N11 B1 121.9(6) . .
C13 N12 N11 104.2(6) . .
C13 N12 Sm 137.9(5) . .
N11 N12 Sm 117.8(5) . .
C25 N21 N22 110.3(7) . .
C25 N21 B1 126.7(8) . .
N22 N21 B1 123.0(6) . .
C23 N22 N21 106.3(7) . .
C23 N22 Sm 134.2(6) . .
N21 N22 Sm 116.6(5) . .
C35 N31 N32 107.3(7) . .
C35 N31 B1 128.9(8) . .
N32 N31 B1 122.9(6) . .
C33 N32 N31 107.1(7) . .
C33 N32 Sm 134.4(5) . .
N31 N32 Sm 118.4(5) . .
C45 N41 N42 110.2(7) . .
C45 N41 B2 129.2(8) . .
N42 N41 B2 120.4(7) . .
C43 N42 N41 105.5(7) . .
C43 N42 Sm 130.4(6) . .
N41 N42 Sm 118.0(5) . .
C55 N51 N52 110.6(7) . .
C55 N51 B2 126.4(8) . .
N52 N51 B2 123.0(7) . .
C53 N52 N51 105.4(7) . .
C53 N52 Sm 135.1(6) . .
N51 N52 Sm 118.0(5) . .
C65 N61 N62 109.1(8) . .
C65 N61 B2 130.4(8) . .
N62 N61 B2 120.4(7) . .
C63 N62 N61 105.9(7) . .
C63 N62 Sm 130.5(6) . .
N61 N62 Sm 123.5(5) . .
N12 C13 C14 112.3(8) . .
N12 C13 C17 122.9(8) . .
C14 C13 C17 124.5(8) . .
C15 C14 C13 104.6(7) . .
C15 C14 H14 127.7 . .
C13 C14 H14 127.7 . .
N11 C15 C14 109.0(7) . .
N11 C15 C16 123.5(8) . .
C14 C15 C16 127.4(8) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N22 C23 C24 109.0(9) . .
N22 C23 C27 123.2(8) . .
C24 C23 C27 127.6(9) . .
C25 C24 C23 107.0(8) . .
C25 C24 H24 126.5 . .
C23 C24 H24 126.5 . .
N21 C25 C24 107.4(8) . .
N21 C25 C26 124.3(10) . .
C24 C25 C26 128.4(9) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N32 C33 C34 110.8(8) . .
N32 C33 C37 122.7(8) . .
C34 C33 C37 126.4(9) . .
C33 C34 C35 104.2(9) . .
C33 C34 H34 127.9 . .
C35 C34 H34 127.9 . .
N31 C35 C34 110.6(9) . .
N31 C35 C36 123.9(9) . .
C34 C35 C36 125.4(9) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C33 C37 H37A 109.5 . .
C33 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C33 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N42 C43 C44 110.7(8) . .
N42 C43 C47 121.5(8) . .
C44 C43 C47 127.7(8) . .
C45 C44 C43 106.4(8) . .
C45 C44 H44 126.8 . .
C43 C44 H44 126.8 . .
N41 C45 C44 107.2(8) . .
N41 C45 C46 122.5(9) . .
C44 C45 C46 130.3(8) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C43 C47 H47A 109.5 . .
C43 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C43 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N52 C53 C54 109.7(8) . .
N52 C53 C57 124.8(8) . .
C54 C53 C57 125.5(8) . .
C53 C54 C55 106.6(8) . .
C53 C54 H54 126.7 . .
C55 C54 H54 126.7 . .
N51 C55 C54 107.7(8) . .
N51 C55 C56 124.0(9) . .
C54 C55 C56 128.3(9) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C53 C57 H57A 109.5 . .
C53 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C53 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N62 C63 C64 109.4(9) . .
N62 C63 C67 121.9(9) . .
C64 C63 C67 128.6(10) . .
C65 C64 C63 108.1(9) . .
C65 C64 H64 126.0 . .
C63 C64 H64 126.0 . .
C64 C65 N61 107.4(9) . .
C64 C65 C66 130.3(11) . .
N61 C65 C66 122.0(10) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C63 C67 H67A 109.5 . .
C63 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C63 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
O1 C71 C76 122.6(8) . .
O1 C71 C72 118.6(8) . .
C76 C71 C72 118.8(8) . .
C73 C72 C71 123.1(8) . .
C73 C72 H72 118.4 . .
C71 C72 H72 118.4 . .
C72 C73 C74 118.1(8) . .
C72 C73 C77 124.0(9) . .
C74 C73 C77 117.9(8) . .
O2 C74 C73 121.7(8) . .
O2 C74 C75 119.2(8) . .
C73 C74 C75 119.0(7) . .
C76 C75 C74 118.0(8) . .
C76 C75 C81 121.6(8) . .
C74 C75 C81 120.4(8) . .
C75 C76 C71 123.1(8) . .
C75 C76 H76 118.5 . .
C71 C76 H76 118.5 . .
C73 C77 C79 109.8(9) . .
C73 C77 C80 110.0(10) . .
C79 C77 C80 110.7(10) . .
C73 C77 C78 109.4(8) . .
C79 C77 C78 107.1(12) . .
C80 C77 C78 109.8(11) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C77 C80 H80A 109.5 . .
C77 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C77 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C75 C81 C84 111.7(8) . .
C75 C81 C83 111.2(9) . .
C84 C81 C83 107.8(10) . .
C75 C81 C82 108.4(9) . .
C84 C81 C82 107.5(10) . .
C83 C81 C82 110.2(10) . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C81 C83 H83A 109.5 . .
C81 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C81 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C81 C84 H84A 109.5 . .
C81 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C81 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
N21 B1 N11 112.6(7) . .
N21 B1 N31 110.0(7) . .
N11 B1 N31 111.8(7) . .
N21 B1 H1B 107.4 . .
N11 B1 H1B 107.4 . .
N31 B1 H1B 107.4 . .
N41 B2 N61 111.2(8) . .
N41 B2 N51 109.8(7) . .
N61 B2 N51 110.8(7) . .
N41 B2 H2B 108.3 . .
N61 B2 H2B 108.3 . .
N51 B2 H2B 108.3 . .
C6S C1S C5S 64(2) 2_556 2_556
C6S C1S C1S 62.3(19) 2_556 2_556
C5S C1S C1S 126(4) 2_556 2_556
C6S C1S C2S 2.1(18) 2_556 .
C5S C1S C2S 63(3) 2_556 .
C1S C1S C2S 63.9(15) 2_556 .
C6S C1S C6S 118.4(13) 2_556 .
C5S C1S C6S 177(3) 2_556 .
C1S C1S C6S 56.1(15) 2_556 .
C2S C1S C6S 120.0 . .
C6S C1S C4S 125(3) 2_556 2_556
C5S C1S C4S 61.3(13) 2_556 2_556
C1S C1S C4S 172(5) 2_556 2_556
C2S C1S C4S 124(3) . 2_556
C6S C1S C4S 116(3) . 2_556
C6S C1S C2S 120.6(18) 2_556 2_556
C5S C1S C2S 175(3) 2_556 2_556
C1S C1S C2S 58.3(19) 2_556 2_556
C2S C1S C2S 122.2(12) . 2_556
C6S C1S C2S 2.6(14) . 2_556
C4S C1S C2S 114(3) 2_556 2_556
C6S C1S C3S 176(4) 2_556 2_556
C5S C1S C3S 118.9(18) 2_556 2_556
C1S C1S C3S 115(4) 2_556 2_556
C2S C1S C3S 178(3) . 2_556
C6S C1S C3S 59(2) . 2_556
C4S C1S C3S 57.6(14) 2_556 2_556
C2S C1S C3S 56.3(18) 2_556 2_556
C6S C2S C1S 29(10) 2_556 .
C6S C2S C3S 97(10) 2_556 .
C1S C2S C3S 120.0 . .
C6S C2S C5S 79(10) 2_556 2_556
C1S C2S C5S 56(3) . 2_556
C3S C2S C5S 176(3) . 2_556
C6S C2S C1S 38(10) 2_556 2_556
C1S C2S C1S 57.8(11) . 2_556
C3S C2S C1S 62.2(11) . 2_556
C5S C2S C1S 114(3) 2_556 2_556
C4S C3S C2S 120.0 . .
C4S C3S C6S 116.1(14) . 2_556
C2S C3S C6S 4.1(15) . 2_556
C4S C3S C1S 58.6(11) . 2_556
C2S C3S C1S 61.4(11) . 2_556
C6S C3S C1S 57.6(11) 2_556 2_556
C5S C4S C3S 120.0 . .
C5S C4S C1S 56.2(15) . 2_556
C3S C4S C1S 63.9(15) . 2_556
C1S C5S C4S 62.5(12) 2_556 .
C1S C5S C6S 57.5(12) 2_556 .
C4S C5S C6S 120.0 . .
C1S C5S C2S 61.3(12) 2_556 2_556
C4S C5S C2S 123.8(15) . 2_556
C6S C5S C2S 4.1(16) . 2_556
C2S C6S C1S 149(10) 2_556 2_556
C2S C6S C5S 97(10) 2_556 .
C1S C6S C5S 58.4(13) 2_556 .
C2S C6S C1S 139(10) 2_556 .
C1S C6S C1S 61.6(13) 2_556 .
C5S C6S C1S 120.0 . .
C2S C6S C3S 79(10) 2_556 2_556
C1S C6S C3S 125(4) 2_556 2_556
C5S C6S C3S 176(3) . 2_556
C1S C6S C3S 64(3) . 2_556
C10S C7S C8S 36.6(19) 2_656 .
C10S C7S C12S 83.5(19) 2_656 .
C8S C7S C12S 120.0 . .
C10S C7S C9S 44.4(13) 2_656 2_656
C8S C7S C9S 80.9(14) . 2_656
C12S C7S C9S 39.1(14) . 2_656
C10S C8S C11S 81(4) 2_656 2_656
C10S C8S C9S 57(2) 2_656 .
C11S C8S C9S 24(3) 2_656 .
C10S C8S C7S 63(2) 2_656 .
C11S C8S C7S 143(3) 2_656 .
C9S C8S C7S 120.0 . .
C11S C9S C10S 101(7) 2_656 2_656
C11S C9S C12S 92(4) 2_656 2_656
C10S C9S C12S 165(6) 2_656 2_656
C11S C9S C8S 64(6) 2_656 .
C10S C9S C8S 37(2) 2_656 .
C12S C9S C8S 156(5) 2_656 .
C11S C9S C10S 172(7) 2_656 .
C10S C9S C10S 83(2) 2_656 .
C12S C9S C10S 84(5) 2_656 .
C8S C9S C10S 120.0 . .
C11S C9S C9S 146(6) 2_656 2_656
C10S C9S C9S 45.8(18) 2_656 2_656
C12S C9S C9S 121(5) 2_656 2_656
C8S C9S C9S 82.8(11) . 2_656
C10S C9S C9S 37.3(11) . 2_656
C11S C9S C7S 136(6) 2_656 2_656
C10S C9S C7S 122(3) 2_656 2_656
C12S C9S C7S 44(4) 2_656 2_656
C8S C9S C7S 159.0(12) . 2_656
C10S C9S C7S 39.1(12) . 2_656
C9S C9S C7S 76.3(15) 2_656 2_656
C8S C10S C9S 86(5) 2_656 2_656
C8S C10S C7S 81(3) 2_656 2_656
C9S C10S C7S 165(4) 2_656 2_656
C8S C10S C9S 175(5) 2_656 .
C9S C10S C9S 97(2) 2_656 .
C7S C10S C9S 96(2) 2_656 .
C8S C10S C11S 63(5) 2_656 .
C9S C10S C11S 23(2) 2_656 .
C7S C10S C11S 143(2) 2_656 .
C9S C10S C11S 120.0 . .
C8S C10S C10S 139(5) 2_656 2_656
C9S C10S C10S 53.9(14) 2_656 2_656
C7S C10S C10S 139(3) 2_656 2_656
C9S C10S C10S 43.0(12) . 2_656
C11S C10S C10S 77.0(12) . 2_656
C8S C10S C12S 132(3) 2_656 2_656
C9S C10S C12S 141(4) 2_656 2_656
C7S C10S C12S 51.5(17) 2_656 2_656
C9S C10S C12S 45(3) . 2_656
C11S C10S C12S 165(3) . 2_656
C10S C10S C12S 88(3) 2_656 2_656
C8S C10S C11S 172(6) 2_656 2_656
C9S C10S C11S 98(3) 2_656 2_656
C7S C10S C11S 95(2) 2_656 2_656
C9S C10S C11S 2(2) . 2_656
C11S C10S C11S 121.2(16) . 2_656
C10S C10S C11S 44.1(15) 2_656 2_656
C12S C10S C11S 43.7(17) 2_656 2_656
C9S C11S C8S 92(7) 2_656 2_656
C9S C11S C10S 56(4) 2_656 .
C8S C11S C10S 37(3) 2_656 .
C9S C11S C12S 64(4) 2_656 .
C8S C11S C12S 156(3) 2_656 .
C10S C11S C12S 120.0 . .
C9S C11S C10S 6(4) 2_656 2_656
C8S C11S C10S 95(3) 2_656 2_656
C10S C11S C10S 58.8(10) . 2_656
C12S C11S C10S 61.2(10) . 2_656
C9S C12S C11S 24(2) 2_656 .
C9S C12S C7S 96(2) 2_656 .
C11S C12S C7S 120.0 . .
C9S C12S C10S 51.5(12) 2_656 2_656
C11S C12S C10S 75.1(13) . 2_656
C7S C12S C10S 44.9(13) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm O1 2.208(5) .
Sm N62 2.475(7) .
Sm N32 2.502(7) .
Sm N22 2.560(6) .
Sm N42 2.561(7) .
Sm N52 2.601(7) .
Sm N12 2.605(6) .
O1 C71 1.305(9) .
O2 C74 1.262(10) .
N11 C15 1.347(10) .
N11 N12 1.381(8) .
N11 B1 1.518(11) .
N12 C13 1.340(10) .
N21 C25 1.363(10) .
N21 N22 1.380(9) .
N21 B1 1.517(12) .
N22 C23 1.357(10) .
N31 C35 1.337(11) .
N31 N32 1.382(9) .
N31 B1 1.579(11) .
N32 C33 1.343(10) .
N41 C45 1.348(10) .
N41 N42 1.383(9) .
N41 B2 1.542(12) .
N42 C43 1.332(10) .
N51 C55 1.328(11) .
N51 N52 1.381(9) .
N51 B2 1.545(12) .
N52 C53 1.354(10) .
N61 C65 1.361(12) .
N61 N62 1.377(9) .
N61 B2 1.545(13) .
N62 C63 1.346(11) .
C13 C14 1.380(11) .
C13 C17 1.509(12) .
C14 C15 1.357(11) .
C14 H14 0.9300 .
C15 C16 1.510(11) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C23 C24 1.409(13) .
C23 C27 1.502(13) .
C24 C25 1.371(13) .
C24 H24 0.9300 .
C25 C26 1.474(13) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C33 C34 1.373(12) .
C33 C37 1.493(12) .
C34 C35 1.382(13) .
C34 H34 0.9300 .
C35 C36 1.516(13) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C43 C44 1.379(12) .
C43 C47 1.508(12) .
C44 C45 1.374(13) .
C44 H44 0.9300 .
C45 C46 1.499(12) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C53 C54 1.376(11) .
C53 C57 1.501(12) .
C54 C55 1.379(12) .
C54 H54 0.9300 .
C55 C56 1.513(12) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C63 C64 1.365(13) .
C63 C67 1.483(13) .
C64 C65 1.341(14) .
C64 H64 0.9300 .
C65 C66 1.513(13) .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C71 C76 1.387(11) .
C71 C72 1.413(12) .
C72 C73 1.370(11) .
C72 H72 0.9300 .
C73 C74 1.458(12) .
C73 C77 1.523(13) .
C74 C75 1.476(12) .
C75 C76 1.377(11) .
C75 C81 1.520(13) .
C76 H76 0.9300 .
C77 C79 1.535(15) .
C77 C80 1.543(17) .
C77 C78 1.554(15) .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 C84 1.533(14) .
C81 C83 1.549(16) .
C81 C82 1.555(15) .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
B1 H1B 0.9800 .
B2 H2B 0.9800 .
C1S C6S 1.30(4) 2_556
C1S C5S 1.32(4) 2_556
C1S C1S 1.38(3) 2_556
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S C4S 1.41(3) 2_556
C1S C2S 1.47(4) 2_556
C1S C3S 1.48(4) 2_556
C2S C6S 0.10(4) 2_556
C2S C3S 1.3900 .
C2S C5S 1.41(4) 2_556
C2S C1S 1.47(3) 2_556
C3S C4S 1.3900 .
C3S C6S 1.41(4) 2_556
C3S C1S 1.48(3) 2_556
C4S C5S 1.3900 .
C4S C1S 1.41(3) 2_556
C5S C1S 1.32(3) 2_556
C5S C6S 1.3900 .
C5S C2S 1.41(4) 2_556
C6S C2S 0.10(4) 2_556
C6S C1S 1.30(3) 2_556
C6S C3S 1.41(4) 2_556
C7S C10S 1.25(3) 2_656
C7S C8S 1.3900 .
C7S C12S 1.3900 .
C7S C9S 1.97(4) 2_656
C8S C10S 0.84(4) 2_656
C8S C11S 1.25(6) 2_656
C8S C9S 1.3900 .
C9S C11S 0.56(7) 2_656
C9S C10S 1.17(3) 2_656
C9S C12S 1.25(4) 2_656
C9S C10S 1.3900 .
C9S C9S 1.92(5) 2_656
C9S C7S 1.97(4) 2_656
C10S C8S 0.84(7) 2_656
C10S C9S 1.17(4) 2_656
C10S C7S 1.25(3) 2_656
C10S C11S 1.3900 .
C10S C10S 1.71(4) 2_656
C10S C12S 1.76(7) 2_656
C10S C11S 1.95(7) 2_656
C11S C9S 0.56(4) 2_656
C11S C8S 1.25(6) 2_656
C11S C12S 1.3900 .
C11S C10S 1.95(4) 2_656
C12S C9S 1.25(4) 2_656
C12S C10S 1.76(4) 2_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N62 Sm O1 C71 44.6(13) . .
N32 Sm O1 C71 -124.4(13) . .
N22 Sm O1 C71 130.4(13) . .
N42 Sm O1 C71 -36.3(13) . .
N52 Sm O1 C71 -14.1(15) . .
N12 Sm O1 C71 165.1(14) . .
C15 N11 N12 C13 0.2(9) . .
B1 N11 N12 C13 -177.8(7) . .
C15 N11 N12 Sm -176.0(5) . .
B1 N11 N12 Sm 5.9(9) . .
O1 Sm N12 C13 -19.7(8) . .
N62 Sm N12 C13 56.2(9) . .
N32 Sm N12 C13 -141.0(9) . .
N22 Sm N12 C13 137.0(9) . .
N42 Sm N12 C13 -52.6(10) . .
N52 Sm N12 C13 159.4(8) . .
O1 Sm N12 N11 154.9(6) . .
N62 Sm N12 N11 -129.2(5) . .
N32 Sm N12 N11 33.6(5) . .
N22 Sm N12 N11 -48.4(5) . .
N42 Sm N12 N11 122.0(5) . .
N52 Sm N12 N11 -26.0(7) . .
C25 N21 N22 C23 -2.5(10) . .
B1 N21 N22 C23 176.7(8) . .
C25 N21 N22 Sm 161.0(5) . .
B1 N21 N22 Sm -19.8(9) . .
O1 Sm N22 C23 -112.1(9) . .
N62 Sm N22 C23 -28.4(9) . .
N32 Sm N22 C23 129.2(9) . .
N42 Sm N22 C23 43.9(11) . .
N52 Sm N22 C23 45.6(9) . .
N12 Sm N22 C23 -147.5(9) . .
O1 Sm N22 N21 90.2(6) . .
N62 Sm N22 N21 173.9(6) . .
N32 Sm N22 N21 -28.5(5) . .
N42 Sm N22 N21 -113.8(6) . .
N52 Sm N22 N21 -112.1(6) . .
N12 Sm N22 N21 54.8(5) . .
C35 N31 N32 C33 -2.6(10) . .
B1 N31 N32 C33 167.6(8) . .
C35 N31 N32 Sm -179.6(6) . .
B1 N31 N32 Sm -9.4(10) . .
O1 Sm N32 C33 86.3(8) . .
N62 Sm N32 C33 -66.1(10) . .
N22 Sm N32 C33 -134.0(8) . .
N42 Sm N32 C33 13.1(8) . .
N52 Sm N32 C33 -56.9(8) . .
N12 Sm N32 C33 153.2(8) . .
O1 Sm N32 N31 -97.7(6) . .
N62 Sm N32 N31 109.9(7) . .
N22 Sm N32 N31 42.1(5) . .
N42 Sm N32 N31 -170.8(5) . .
N52 Sm N32 N31 119.2(6) . .
N12 Sm N32 N31 -30.7(5) . .
C45 N41 N42 C43 -0.1(9) . .
B2 N41 N42 C43 -174.5(8) . .
C45 N41 N42 Sm -155.6(5) . .
B2 N41 N42 Sm 30.0(9) . .
O1 Sm N42 C43 -42.9(7) . .
N62 Sm N42 C43 -131.2(8) . .
N32 Sm N42 C43 73.1(8) . .
N22 Sm N42 C43 153.4(7) . .
N52 Sm N42 C43 151.7(8) . .
N12 Sm N42 C43 -9.5(9) . .
O1 Sm N42 N41 105.4(6) . .
N62 Sm N42 N41 17.2(5) . .
N32 Sm N42 N41 -138.6(5) . .
N22 Sm N42 N41 -58.2(7) . .
N52 Sm N42 N41 -60.0(5) . .
N12 Sm N42 N41 138.8(5) . .
C55 N51 N52 C53 -1.8(9) . .
B2 N51 N52 C53 179.7(8) . .
C55 N51 N52 Sm -170.3(6) . .
B2 N51 N52 Sm 11.2(10) . .
O1 Sm N52 C53 -148.1(7) . .
N62 Sm N52 C53 150.0(8) . .
N32 Sm N52 C53 -26.1(8) . .
N22 Sm N52 C53 55.1(8) . .
N42 Sm N52 C53 -125.8(8) . .
N12 Sm N52 C53 33.3(10) . .
O1 Sm N52 N51 16.1(7) . .
N62 Sm N52 N51 -45.8(5) . .
N32 Sm N52 N51 138.1(6) . .
N22 Sm N52 N51 -140.6(6) . .
N42 Sm N52 N51 38.4(5) . .
N12 Sm N52 N51 -162.5(5) . .
C65 N61 N62 C63 -0.7(9) . .
B2 N61 N62 C63 -176.4(8) . .
C65 N61 N62 Sm -178.4(6) . .
B2 N61 N62 Sm 5.9(10) . .
O1 Sm N62 C63 74.8(8) . .
N32 Sm N62 C63 -129.8(8) . .
N22 Sm N62 C63 -64.2(8) . .
N42 Sm N62 C63 147.5(8) . .
N52 Sm N62 C63 -139.2(8) . .
N12 Sm N62 C63 5.3(8) . .
O1 Sm N62 N61 -108.2(6) . .
N32 Sm N62 N61 47.3(9) . .
N22 Sm N62 N61 112.9(6) . .
N42 Sm N62 N61 -35.5(6) . .
N52 Sm N62 N61 37.8(6) . .
N12 Sm N62 N61 -177.7(5) . .
N11 N12 C13 C14 1.6(10) . .
Sm N12 C13 C14 176.7(6) . .
N11 N12 C13 C17 176.1(8) . .
Sm N12 C13 C17 -8.8(14) . .
N12 C13 C14 C15 -2.8(10) . .
C17 C13 C14 C15 -177.2(9) . .
N12 N11 C15 C14 -2.0(9) . .
B1 N11 C15 C14 175.9(8) . .
N12 N11 C15 C16 179.2(7) . .
B1 N11 C15 C16 -2.9(13) . .
C13 C14 C15 N11 2.9(10) . .
C13 C14 C15 C16 -178.4(8) . .
N21 N22 C23 C24 1.9(11) . .
Sm N22 C23 C24 -157.4(7) . .
N21 N22 C23 C27 177.8(9) . .
Sm N22 C23 C27 18.5(15) . .
N22 C23 C24 C25 -0.7(12) . .
C27 C23 C24 C25 -176.4(11) . .
N22 N21 C25 C24 2.1(10) . .
B1 N21 C25 C24 -177.1(8) . .
N22 N21 C25 C26 -177.3(9) . .
B1 N21 C25 C26 3.5(14) . .
C23 C24 C25 N21 -0.9(11) . .
C23 C24 C25 C26 178.5(10) . .
N31 N32 C33 C34 1.9(10) . .
Sm N32 C33 C34 178.2(6) . .
N31 N32 C33 C37 -173.3(9) . .
Sm N32 C33 C37 3.0(14) . .
N32 C33 C34 C35 -0.4(12) . .
C37 C33 C34 C35 174.5(10) . .
N32 N31 C35 C34 2.4(11) . .
B1 N31 C35 C34 -167.0(9) . .
N32 N31 C35 C36 -177.7(10) . .
B1 N31 C35 C36 12.9(16) . .
C33 C34 C35 N31 -1.2(12) . .
C33 C34 C35 C36 178.8(10) . .
N41 N42 C43 C44 1.2(10) . .
Sm N42 C43 C44 152.4(7) . .
N41 N42 C43 C47 178.4(8) . .
Sm N42 C43 C47 -30.4(12) . .
N42 C43 C44 C45 -1.8(11) . .
C47 C43 C44 C45 -178.7(9) . .
N42 N41 C45 C44 -0.9(10) . .
B2 N41 C45 C44 172.8(9) . .
N42 N41 C45 C46 178.8(8) . .
B2 N41 C45 C46 -7.5(14) . .
C43 C44 C45 N41 1.6(11) . .
C43 C44 C45 C46 -178.1(9) . .
N51 N52 C53 C54 1.5(9) . .
Sm N52 C53 C54 167.1(6) . .
N51 N52 C53 C57 -179.6(8) . .
Sm N52 C53 C57 -14.0(13) . .
N52 C53 C54 C55 -0.7(10) . .
C57 C53 C54 C55 -179.6(9) . .
N52 N51 C55 C54 1.4(10) . .
B2 N51 C55 C54 179.8(8) . .
N52 N51 C55 C56 178.0(9) . .
B2 N51 C55 C56 -3.7(15) . .
C53 C54 C55 N51 -0.5(11) . .
C53 C54 C55 C56 -176.8(9) . .
N61 N62 C63 C64 -0.8(10) . .
Sm N62 C63 C64 176.6(6) . .
N61 N62 C63 C67 179.2(9) . .
Sm N62 C63 C67 -3.4(14) . .
N62 C63 C64 C65 2.0(12) . .
C67 C63 C64 C65 -178.0(11) . .
C63 C64 C65 N61 -2.4(12) . .
C63 C64 C65 C66 -177.6(11) . .
N62 N61 C65 C64 2.0(10) . .
B2 N61 C65 C64 177.1(9) . .
N62 N61 C65 C66 177.6(9) . .
B2 N61 C65 C66 -7.2(15) . .
Sm O1 C71 C76 -37.2(18) . .
Sm O1 C71 C72 142.0(11) . .
O1 C71 C72 C73 -178.7(9) . .
C76 C71 C72 C73 0.5(15) . .
C71 C72 C73 C74 -1.5(15) . .
C71 C72 C73 C77 -179.5(10) . .
C72 C73 C74 O2 -174.9(10) . .
C77 C73 C74 O2 3.2(16) . .
C72 C73 C74 C75 1.3(14) . .
C77 C73 C74 C75 179.5(9) . .
O2 C74 C75 C76 176.2(9) . .
C73 C74 C75 C76 -0.2(14) . .
O2 C74 C75 C81 -6.1(15) . .
C73 C74 C75 C81 177.6(9) . .
C74 C75 C76 C71 -0.9(14) . .
C81 C75 C76 C71 -178.6(9) . .
O1 C71 C76 C75 179.9(8) . .
C72 C71 C76 C75 0.7(13) . .
C72 C73 C77 C79 -125.4(12) . .
C74 C73 C77 C79 56.5(14) . .
C72 C73 C77 C80 112.5(12) . .
C74 C73 C77 C80 -65.6(13) . .
C72 C73 C77 C78 -8.2(17) . .
C74 C73 C77 C78 173.7(11) . .
C76 C75 C81 C84 1.0(15) . .
C74 C75 C81 C84 -176.7(10) . .
C76 C75 C81 C83 -119.5(11) . .
C74 C75 C81 C83 62.8(13) . .
C76 C75 C81 C82 119.2(10) . .
C74 C75 C81 C82 -58.5(13) . .
C25 N21 B1 N11 128.1(8) . .
N22 N21 B1 N11 -50.9(10) . .
C25 N21 B1 N31 -106.4(9) . .
N22 N21 B1 N31 74.5(9) . .
C15 N11 B1 N21 -118.9(8) . .
N12 N11 B1 N21 58.8(10) . .
C15 N11 B1 N31 116.6(8) . .
N12 N11 B1 N31 -65.7(9) . .
C35 N31 B1 N21 112.1(10) . .
N32 N31 B1 N21 -55.9(10) . .
C35 N31 B1 N11 -122.1(10) . .
N32 N31 B1 N11 70.0(10) . .
C45 N41 B2 N61 107.3(10) . .
N42 N41 B2 N61 -79.5(10) . .
C45 N41 B2 N51 -129.7(9) . .
N42 N41 B2 N51 43.4(11) . .
C65 N61 B2 N41 -118.0(10) . .
N62 N61 B2 N41 56.7(10) . .
C65 N61 B2 N51 119.5(9) . .
N62 N61 B2 N51 -65.8(10) . .
C55 N51 B2 N41 112.4(9) . .
N52 N51 B2 N41 -69.4(10) . .
C55 N51 B2 N61 -124.4(9) . .
N52 N51 B2 N61 53.8(10) . .
C5S C1S C2S C6S -138(55) 2_556 2_556
C1S C1S C2S C6S 39(50) 2_556 2_556
C6S C1S C2S C6S 41(51) . 2_556
C4S C1S C2S C6S -138(55) 2_556 2_556
C2S C1S C2S C6S 39(50) 2_556 2_556
C3S C1S C2S C6S 0(75) 2_556 2_556
C6S C1S C2S C3S -41(51) 2_556 .
C5S C1S C2S C3S -178(4) 2_556 .
C1S C1S C2S C3S -1(2) 2_556 .
C6S C1S C2S C3S 0.0 . .
C4S C1S C2S C3S -178(5) 2_556 .
C2S C1S C2S C3S -1(2) 2_556 .
C3S C1S C2S C3S -41(86) 2_556 .
C6S C1S C2S C5S 138(55) 2_556 2_556
C1S C1S C2S C5S 177(6) 2_556 2_556
C6S C1S C2S C5S 178(4) . 2_556
C4S C1S C2S C5S 0.0(14) 2_556 2_556
C2S C1S C2S C5S 177(6) 2_556 2_556
C3S C1S C2S C5S 138(89) 2_556 2_556
C6S C1S C2S C1S -39(50) 2_556 2_556
C5S C1S C2S C1S -177(6) 2_556 2_556
C6S C1S C2S C1S 1(2) . 2_556
C4S C1S C2S C1S -177(7) 2_556 2_556
C2S C1S C2S C1S 0.0(11) 2_556 2_556
C3S C1S C2S C1S -39(84) 2_556 2_556
C6S C2S C3S C4S -19(30) 2_556 .
C1S C2S C3S C4S 0.0 . .
C5S C2S C3S C4S -19(47) 2_556 .
C1S C2S C3S C4S -1(2) 2_556 .
C1S C2S C3S C6S 19(30) . 2_556
C5S C2S C3S C6S 0(21) 2_556 2_556
C1S C2S C3S C6S 17(28) 2_556 2_556
C6S C2S C3S C1S -17(28) 2_556 2_556
C1S C2S C3S C1S 1(2) . 2_556
C5S C2S C3S C1S -17(46) 2_556 2_556
C2S C3S C4S C5S 0.0 . .
C6S C3S C4S C5S -1(2) 2_556 .
C1S C3S C4S C5S -1(2) 2_556 .
C2S C3S C4S C1S 1(2) . 2_556
C6S C3S C4S C1S 0.0(10) 2_556 2_556
C3S C4S C5S C1S 2(2) . 2_556
C3S C4S C5S C6S 0.0 . .
C1S C4S C5S C6S -2(2) 2_556 .
C3S C4S C5S C2S 2(2) . 2_556
C1S C4S C5S C2S 0.0(12) 2_556 2_556
C1S C5S C6S C2S 160(31) 2_556 2_556
C4S C5S C6S C2S 161(29) . 2_556
C4S C5S C6S C1S 2(2) . 2_556
C2S C5S C6S C1S -160(31) 2_556 2_556
C1S C5S C6S C1S -2(2) 2_556 .
C4S C5S C6S C1S 0.0 . .
C2S C5S C6S C1S -161(29) 2_556 .
C1S C5S C6S C3S 160(49) 2_556 2_556
C4S C5S C6S C3S 161(46) . 2_556
C2S C5S C6S C3S 0(21) 2_556 2_556
C6S C1S C6S C2S -149(43) 2_556 2_556
C5S C1S C6S C2S 0(56) 2_556 2_556
C1S C1S C6S C2S -149(44) 2_556 2_556
C2S C1S C6S C2S -151(42) . 2_556
C4S C1S C6S C2S 28(39) 2_556 2_556
C3S C1S C6S C2S 28(39) 2_556 2_556
C6S C1S C6S C1S 0.0(11) 2_556 2_556
C5S C1S C6S C1S 149(72) 2_556 2_556
C2S C1S C6S C1S -2(2) . 2_556
C4S C1S C6S C1S 177(6) 2_556 2_556
C2S C1S C6S C1S 149(44) 2_556 2_556
C3S C1S C6S C1S 177(6) 2_556 2_556
C6S C1S C6S C5S 2(3) 2_556 .
C5S C1S C6S C5S 151(70) 2_556 .
C1S C1S C6S C5S 2(2) 2_556 .
C2S C1S C6S C5S 0.0 . .
C4S C1S C6S C5S 179(4) 2_556 .
C2S C1S C6S C5S 151(42) 2_556 .
C3S C1S C6S C5S 179(4) 2_556 .
C6S C1S C6S C3S -177(6) 2_556 2_556
C5S C1S C6S C3S -28(67) 2_556 2_556
C1S C1S C6S C3S -177(6) 2_556 2_556
C2S C1S C6S C3S -179(4) . 2_556
C4S C1S C6S C3S 0.0(14) 2_556 2_556
C2S C1S C6S C3S -28(39) 2_556 2_556
C12S C7S C8S C10S -5(3) . 2_656
C9S C7S C8S C10S -3(2) 2_656 2_656
C10S C7S C8S C11S 0(3) 2_656 2_656
C12S C7S C8S C11S -5(6) . 2_656
C9S C7S C8S C11S -3(5) 2_656 2_656
C10S C7S C8S C9S 5(3) 2_656 .
C12S C7S C8S C9S 0.0 . .
C9S C7S C8S C9S 2.0(14) 2_656 .
C10S C8S C9S C11S -167(12) 2_656 2_656
C7S C8S C9S C11S -172(8) . 2_656
C11S C8S C9S C10S 167(12) 2_656 2_656
C7S C8S C9S C10S -6(4) . 2_656
C10S C8S C9S C12S -167(14) 2_656 2_656
C11S C8S C9S C12S 0(4) 2_656 2_656
C7S C8S C9S C12S -172(11) . 2_656
C10S C8S C9S C10S 6(4) 2_656 .
C11S C8S C9S C10S 172(8) 2_656 .
C7S C8S C9S C10S 0.0 . .
C10S C8S C9S C9S 4(3) 2_656 2_656
C11S C8S C9S C9S 170(9) 2_656 2_656
C7S C8S C9S C9S -2.1(14) . 2_656
C10S C8S C9S C7S 0.0(18) 2_656 2_656
C11S C8S C9S C7S 167(12) 2_656 2_656
C7S C8S C9S C7S -6(4) . 2_656
C11S C9S C10S C8S 0(69) 2_656 2_656
C10S C9S C10S C8S -117(51) 2_656 2_656
C12S C9S C10S C8S 56(48) 2_656 2_656
C8S C9S C10S C8S -120(50) . 2_656
C9S C9S C10S C8S -117(51) 2_656 2_656
C7S C9S C10S C8S 56(49) 2_656 2_656
C11S C9S C10S C9S 117(45) 2_656 2_656
C10S C9S C10S C9S 0.0(16) 2_656 2_656
C12S C9S C10S C9S 173(6) 2_656 2_656
C8S C9S C10S C9S -3(2) . 2_656
C7S C9S C10S C9S 173(5) 2_656 2_656
C11S C9S C10S C7S -56(43) 2_656 2_656
C10S C9S C10S C7S -173(5) 2_656 2_656
C12S C9S C10S C7S 0(3) 2_656 2_656
C8S C9S C10S C7S -177(2) . 2_656
C9S C9S C10S C7S -173(5) 2_656 2_656
C11S C9S C10S C11S 120(44) 2_656 .
C10S C9S C10S C11S 3(2) 2_656 .
C12S C9S C10S C11S 177(5) 2_656 .
C8S C9S C10S C11S 0.0 . .
C9S C9S C10S C11S 3(2) 2_656 .
C7S C9S C10S C11S 177(2) 2_656 .
C11S C9S C10S C10S 117(46) 2_656 2_656
C12S C9S C10S C10S 173(7) 2_656 2_656
C8S C9S C10S C10S -3(2) . 2_656
C9S C9S C10S C10S 0.0(16) 2_656 2_656
C7S C9S C10S C10S 173(5) 2_656 2_656
C11S C9S C10S C12S -56(41) 2_656 2_656
C10S C9S C10S C12S -173(7) 2_656 2_656
C8S C9S C10S C12S -177(5) . 2_656
C9S C9S C10S C12S -173(6) 2_656 2_656
C7S C9S C10S C12S 0(3) 2_656 2_656
C10S C9S C10S C11S -117(46) 2_656 2_656
C12S C9S C10S C11S 56(41) 2_656 2_656
C8S C9S C10S C11S -120(44) . 2_656
C9S C9S C10S C11S -117(45) 2_656 2_656
C7S C9S C10S C11S 56(43) 2_656 2_656
C8S C10S C11S C9S 166(11) 2_656 2_656
C7S C10S C11S C9S 166(9) 2_656 2_656
C9S C10S C11S C9S -8(6) . 2_656
C10S C10S C11S C9S -6(5) 2_656 2_656
C12S C10S C11S C9S 0(9) 2_656 2_656
C11S C10S C11S C9S -6(5) 2_656 2_656
C9S C10S C11S C8S -166(11) 2_656 2_656
C7S C10S C11S C8S 0(3) 2_656 2_656
C9S C10S C11S C8S -175(6) . 2_656
C10S C10S C11S C8S -172(7) 2_656 2_656
C12S C10S C11S C8S -166(17) 2_656 2_656
C11S C10S C11S C8S -172(8) 2_656 2_656
C8S C10S C11S C12S 175(6) 2_656 .
C9S C10S C11S C12S 8(6) 2_656 .
C7S C10S C11S C12S 175(4) 2_656 .
C9S C10S C11S C12S 0.0 . .
C10S C10S C11S C12S 2.4(15) 2_656 .
C12S C10S C11S C12S 8(12) 2_656 .
C11S C10S C11S C12S 2(3) 2_656 .
C8S C10S C11S C10S 172(7) 2_656 2_656
C9S C10S C11S C10S 6(5) 2_656 2_656
C7S C10S C11S C10S 172(6) 2_656 2_656
C9S C10S C11S C10S -2.4(15) . 2_656
C12S C10S C11S C10S 6(11) 2_656 2_656
C11S C10S C11S C10S 0.0(13) 2_656 2_656
C8S C11S C12S C9S 0(4) 2_656 2_656
C10S C11S C12S C9S -8(5) . 2_656
C10S C11S C12S C9S -5(4) 2_656 2_656
C9S C11S C12S C7S 8(5) 2_656 .
C8S C11S C12S C7S 8(9) 2_656 .
C10S C11S C12S C7S 0.0 . .
C10S C11S C12S C7S 2.3(15) 2_656 .
C9S C11S C12S C10S 5(4) 2_656 2_656
C8S C11S C12S C10S 5(8) 2_656 2_656
C10S C11S C12S C10S -2.3(15) . 2_656
C10S C7S C12S C9S 0.0(15) 2_656 2_656
C8S C7S C12S C9S 3(2) . 2_656
C10S C7S C12S C11S -3(2) 2_656 .
C8S C7S C12S C11S 0.0 . .
C9S C7S C12S C11S -3(2) 2_656 .
C8S C7S C12S C10S 3(2) . 2_656
C9S C7S C12S C10S 0.0(15) 2_656 2_656
