#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/03/4320304.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_4320304
loop_
_publ_author_name
'Anna C. Hillier'
'XingWang Zhang'
'Graham H. Maunder'
'Sung Ying Liu'
'Todd A. Eberspacher'
'Mathew V. Metz'
'Robert McDonald'
'Ângela Domingos'
'Noémia Marques'
'Victor W. Day'
'Andrea Sella'
'Josef Takats'
_publ_contact_author_address
; Department of Chemistry
   University of Alberta
   Edmonton Alberta T6G 2G2
   Canada
;
_publ_contact_author_email       joe.takats@ualberta.ca
_publ_contact_author_fax         1(780)4928231
_publ_contact_author_name        'Dr Josef Takats'
_publ_contact_author_phone       1(780)4924944
_publ_section_title
;
 Synthesis and Structural Comparison of a Series of Divalent Ln(TpR,R')2
 (Ln = Sm, Eu, Yb) and Trivalent Sm(TpMe2)2X (X = F, Cl, I, BPh4)
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5106
_journal_page_last               5116
_journal_paper_doi               10.1021/ic010325w
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C64 H84 B3 N12 O2.5 Sm'
_chemical_formula_weight         1244.21
_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           'manual editing of SHELXL template'
_cell_angle_alpha                90.93(2)
_cell_angle_beta                 90.15(2)
_cell_angle_gamma                98.46(2)
_cell_formula_units_Z            2
_cell_length_a                   10.045(2)
_cell_length_b                   15.411(3)
_cell_length_c                   21.047(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.47
_cell_measurement_theta_min      23.22
_cell_volume                     3222.2(11)
_computing_cell_refinement       'Syntex P1'
_computing_data_collection       'Syntex P1'
_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_measurement_device       'Syntex P1 Diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.1336
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7644
_diffrn_reflns_theta_max         21.50
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 300
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.7714
_exptl_absorpt_correction_T_min  0.6151
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       'rectangular parallelepiped'
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.969
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         7389
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.970
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_obs          0.0650
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0492P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1319
_refine_ls_wR_factor_obs         0.1168
_reflns_number_observed          4771
_reflns_number_total             7389
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010325w_10.cif
_cod_data_source_block           jtd4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C64 H84 B3 N12 O2.50 Sm'
_cod_database_code               4320304
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sm Sm 0.43161(6) 0.21028(4) 0.23964(3) 0.0433(2) Uani 1 d . .
N11 N 0.3512(8) 0.0579(5) 0.1275(4) 0.047(2) Uani 1 d . .
N12 N 0.3974(8) 0.0660(5) 0.1887(4) 0.047(2) Uani 1 d . .
N21 N 0.2387(8) 0.1917(5) 0.1068(4) 0.047(2) Uani 1 d . .
N22 N 0.2415(8) 0.2258(5) 0.1674(4) 0.049(2) Uani 1 d . .
N31 N 0.4876(8) 0.1968(6) 0.0832(4) 0.050(2) Uani 1 d . .
N32 N 0.5460(9) 0.2353(6) 0.1385(4) 0.053(2) Uani 1 d . .
N41 N 0.4969(8) 0.3781(5) 0.3436(3) 0.043(2) Uani 1 d . .
N42 N 0.4588(9) 0.3607(5) 0.2811(4) 0.051(2) Uani 1 d . .
N51 N 0.3629(9) 0.2431(5) 0.3937(4) 0.046(2) Uani 1 d . .
N52 N 0.3166(9) 0.1949(6) 0.3400(4) 0.049(2) Uani 1 d . .
N61 N 0.6126(8) 0.2509(5) 0.3748(4) 0.046(2) Uani 1 d . .
N62 N 0.6143(9) 0.2113(5) 0.3154(4) 0.053(2) Uani 1 d . .
C13 C 0.3789(11) -0.0151(7) 0.2117(5) 0.056(3) Uani 1 d . .
C14 C 0.3204(11) -0.0744(7) 0.1676(5) 0.064(3) Uani 1 d . .
H14 H 0.2972(11) -0.1347(7) 0.1724(5) 0.077 Uiso 1 calc R .
C15 C 0.3032(11) -0.0272(7) 0.1155(5) 0.058(3) Uani 1 d . .
C16 C 0.2376(12) -0.0589(7) 0.0535(5) 0.080(4) Uani 1 d G .
H16A H 0.2980(32) -0.0414(43) 0.0193(6) 0.120 Uiso 1 calc R .
H16B H 0.1563(41) -0.0340(40) 0.0481(18) 0.120 Uiso 1 calc R .
H16C H 0.2167(71) -0.1218(8) 0.0536(15) 0.120 Uiso 1 calc R .
C17 C 0.4218(13) -0.0287(7) 0.2782(5) 0.081(4) Uani 1 d G .
H17A H 0.4371(76) 0.0267(10) 0.3005(12) 0.121 Uiso 1 calc R .
H17B H 0.5033(42) -0.0543(46) 0.2778(5) 0.121 Uiso 1 calc R .
H17C H 0.3525(34) -0.0673(40) 0.2992(12) 0.121 Uiso 1 calc R .
C23 C 0.1351(12) 0.2662(8) 0.1734(5) 0.063(3) Uani 1 d . .
C24 C 0.0657(11) 0.2610(8) 0.1146(6) 0.070(4) Uani 1 d . .
H24 H -0.0112(11) 0.2853(8) 0.1050(6) 0.084 Uiso 1 calc R .
C25 C 0.1347(11) 0.2130(8) 0.0747(5) 0.055(3) Uani 1 d . .
C26 C 0.0985(12) 0.1845(8) 0.0072(5) 0.086(4) Uani 1 d G .
H26A H 0.0960(80) 0.1222(11) 0.0029(10) 0.130 Uiso 1 calc R .
H26B H 0.1648(45) 0.2136(40) -0.0211(6) 0.130 Uiso 1 calc R .
H26C H 0.0118(37) 0.1996(48) -0.0032(14) 0.130 Uiso 1 calc R .
C27 C 0.1044(12) 0.3136(8) 0.2336(5) 0.086(4) Uani 1 d G .
H27A H 0.1812(31) 0.3196(46) 0.2615(17) 0.130 Uiso 1 calc R .
H27B H 0.0286(51) 0.2807(27) 0.2543(20) 0.130 Uiso 1 calc R .
H27C H 0.0838(77) 0.3707(21) 0.2235(7) 0.130 Uiso 1 calc R .
C33 C 0.6563(12) 0.2876(8) 0.1209(6) 0.057(3) Uani 1 d . .
C34 C 0.6692(12) 0.2824(8) 0.0555(5) 0.070(4) Uani 1 d . .
H34 H 0.7386(12) 0.3116(8) 0.0313(5) 0.084 Uiso 1 calc R .
C35 C 0.5609(11) 0.2264(8) 0.0334(5) 0.054(3) Uani 1 d . .
C36 C 0.5217(12) 0.2027(9) -0.0349(5) 0.090(4) Uani 1 d G .
H36A H 0.4320(33) 0.2147(52) -0.0427(12) 0.135 Uiso 1 calc R .
H36B H 0.5252(81) 0.1415(14) -0.0425(12) 0.135 Uiso 1 calc R .
H36C H 0.5831(51) 0.2370(40) -0.0629(5) 0.135 Uiso 1 calc R .
C37 C 0.7459(11) 0.3392(8) 0.1694(6) 0.091(5) Uani 1 d G .
H37A H 0.7967(64) 0.3008(13) 0.1914(28) 0.136 Uiso 1 calc R .
H37B H 0.6919(13) 0.3662(46) 0.1993(24) 0.136 Uiso 1 calc R .
H37C H 0.8064(59) 0.3838(37) 0.1487(7) 0.136 Uiso 1 calc R .
C43 C 0.4709(11) 0.4386(7) 0.2529(5) 0.058(3) Uani 1 d . .
C44 C 0.5181(12) 0.5049(7) 0.2958(6) 0.072(4) Uani 1 d . .
H44 H 0.5368(12) 0.5646(7) 0.2878(6) 0.086 Uiso 1 calc R .
C45 C 0.5317(12) 0.4645(7) 0.3521(5) 0.062(3) Uani 1 d . .
C46 C 0.5834(14) 0.5077(7) 0.4126(6) 0.109(5) Uani 1 d G .
H46A H 0.6011(93) 0.5701(9) 0.4070(14) 0.163 Uiso 1 calc R .
H46B H 0.6651(53) 0.4867(48) 0.4245(24) 0.163 Uiso 1 calc R .
H46C H 0.5175(41) 0.4944(52) 0.4453(12) 0.163 Uiso 1 calc R .
C47 C 0.4362(14) 0.4472(8) 0.1827(5) 0.097(5) Uani 1 d G .
H47A H 0.4015(84) 0.3904(12) 0.1652(12) 0.146 Uiso 1 calc R .
H47B H 0.5158(22) 0.4710(54) 0.1601(9) 0.146 Uiso 1 calc R .
H47C H 0.3696(64) 0.4855(46) 0.1787(6) 0.146 Uiso 1 calc R .
C53 C 0.1995(11) 0.1457(7) 0.3558(5) 0.052(3) Uani 1 d . .
C54 C 0.1699(11) 0.1623(7) 0.4184(5) 0.063(3) Uani 1 d . .
H54 H 0.0946(11) 0.1375(7) 0.4410(5) 0.075 Uiso 1 calc R .
C55 C 0.2753(12) 0.2233(7) 0.4407(5) 0.055(3) Uani 1 d . .
C56 C 0.2975(13) 0.2631(8) 0.5062(5) 0.098(5) Uani 1 d G .
H56A H 0.3882(30) 0.2603(53) 0.5196(18) 0.147 Uiso 1 calc R .
H56B H 0.2358(62) 0.2312(37) 0.5352(9) 0.147 Uiso 1 calc R .
H56C H 0.2828(88) 0.3232(19) 0.5055(10) 0.147 Uiso 1 calc R .
C57 C 0.1226(11) 0.0846(7) 0.3088(5) 0.073(4) Uani 1 d G .
H57A H 0.1553(50) 0.0986(31) 0.2668(6) 0.109 Uiso 1 calc R .
H57B H 0.0289(15) 0.0903(35) 0.3111(25) 0.109 Uiso 1 calc R .
H57C H 0.1341(60) 0.0254(8) 0.3182(21) 0.109 Uiso 1 calc R .
C63 C 0.7256(11) 0.1706(8) 0.3125(5) 0.058(3) Uani 1 d . .
C64 C 0.7974(12) 0.1880(8) 0.3691(6) 0.083(4) Uani 1 d . .
H64 H 0.8790(12) 0.1698(8) 0.3795(6) 0.100 Uiso 1 calc R .
C65 C 0.7243(12) 0.2373(8) 0.4069(5) 0.064(3) Uani 1 d . .
C66 C 0.7508(13) 0.2734(9) 0.4746(5) 0.101(5) Uani 1 d G .
H66A H 0.6798(13) 0.3053(9) 0.4872(5) 0.151 Uiso 1 calc R .
H66B H 0.8351(13) 0.3119(9) 0.4760(5) 0.151 Uiso 1 calc R .
H66C H 0.7541(13) 0.2257(9) 0.5030(5) 0.151 Uiso 1 calc R .
C67 C 0.7573(11) 0.1214(8) 0.2551(5) 0.083(4) Uani 1 d G .
H67A H 0.6835(35) 0.1172(45) 0.2257(17) 0.124 Uiso 1 calc R .
H67B H 0.7720(77) 0.0635(18) 0.2668(8) 0.124 Uiso 1 calc R .
H67C H 0.8370(46) 0.1514(27) 0.2357(21) 0.124 Uiso 1 calc R .
B1 B 0.3495(13) 0.1386(8) 0.0839(5) 0.045(3) Uani 1 d . .
H1B H 0.3302(61) 0.1202(40) 0.0329(30) 0.015(18) Uiso 1 d . .
B2 B 0.5016(14) 0.3063(8) 0.3916(6) 0.046(4) Uani 1 d . .
H2B H 0.5295(60) 0.3407(40) 0.4389(29) 0.011(17) Uiso 1 d . .
C1A C -0.1204(11) -0.1626(7) 0.3110(4) 0.047(3) Uani 1 d . .
C2A C -0.1641(12) -0.0966(7) 0.3485(4) 0.062(3) Uani 1 d . .
H2A H -0.2392(12) -0.0728(7) 0.3351(4) 0.074 Uiso 1 calc R .
C3A C -0.1013(13) -0.0652(7) 0.4041(5) 0.070(4) Uani 1 d . .
H3A H -0.1375(13) -0.0237(7) 0.4286(5) 0.083 Uiso 1 calc R .
C4A C 0.0149(13) -0.0947(9) 0.4239(5) 0.082(4) Uani 1 d . .
H4A H 0.0593(13) -0.0726(9) 0.4609(5) 0.099 Uiso 1 calc R .
C5A C 0.0623(14) -0.1569(10) 0.3879(6) 0.099(5) Uani 1 d . .
H5A H 0.1408(14) -0.1776(10) 0.4001(6) 0.119 Uiso 1 calc R .
C6A C -0.0035(12) -0.1894(8) 0.3340(5) 0.075(4) Uani 1 d . .
H6A H 0.0323(12) -0.2325(8) 0.3110(5) 0.090 Uiso 1 calc R .
C1B C -0.1847(10) -0.1128(6) 0.1977(4) 0.045(3) Uani 1 d . .
C2B C -0.0626(10) -0.0591(7) 0.1904(4) 0.052(3) Uani 1 d . .
H2B H 0.0122(10) -0.0709(7) 0.2130(4) 0.066 Uiso 1 calc R .
C3B C -0.0495(12) 0.0120(8) 0.1501(5) 0.069(3) Uani 1 d . .
H3B H 0.0349(12) 0.0453(8) 0.1458(5) 0.083 Uiso 1 calc R .
C4B C -0.1539(13) 0.0352(7) 0.1165(5) 0.068(4) Uani 1 d . .
H4B H -0.1428(13) 0.0833(7) 0.0899(5) 0.081 Uiso 1 calc R .
C5B C -0.2781(12) -0.0165(8) 0.1241(5) 0.062(3) Uani 1 d . .
H5B H -0.3526(12) -0.0032(8) 0.1020(5) 0.074 Uiso 1 calc R .
C6B C -0.2922(10) -0.0868(7) 0.1637(4) 0.051(3) Uani 1 d . .
H6B H -0.3774(10) -0.1190(7) 0.1683(4) 0.061 Uiso 1 calc R .
C1C C -0.3558(11) -0.2388(6) 0.2561(5) 0.050(3) Uani 1 d . .
C2C C -0.4275(11) -0.2379(7) 0.3124(5) 0.056(3) Uani 1 d . .
H2C H -0.3816(11) -0.2162(7) 0.3491(5) 0.067 Uiso 1 calc R .
C3C C -0.5618(13) -0.2673(7) 0.3164(6) 0.074(4) Uani 1 d . .
H3C H -0.6041(13) -0.2647(7) 0.3555(6) 0.088 Uiso 1 calc R .
C4C C -0.6366(13) -0.3004(8) 0.2647(8) 0.082(4) Uani 1 d . .
H4C H -0.7288(13) -0.3185(8) 0.2677(8) 0.099 Uiso 1 calc R .
C5C C -0.5707(13) -0.3059(7) 0.2086(7) 0.075(4) Uani 1 d . .
H5C H -0.6185(13) -0.3299(7) 0.1730(7) 0.090 Uiso 1 calc R .
C6C C -0.4336(11) -0.2763(7) 0.2032(5) 0.064(3) Uani 1 d . .
H6C H -0.3918(11) -0.2812(7) 0.1642(5) 0.076 Uiso 1 calc R .
C1D C -0.1175(12) -0.2752(7) 0.2129(5) 0.061(3) Uani 1 d . .
C2D C -0.0292(12) -0.2634(9) 0.1634(6) 0.077(4) Uani 1 d . .
H2D H -0.0167(12) -0.2098(9) 0.1429(6) 0.092 Uiso 1 calc R .
C3D C 0.0426(15) -0.3289(12) 0.1427(8) 0.109(6) Uani 1 d . .
H3D H 0.1033(15) -0.3174(12) 0.1095(8) 0.130 Uiso 1 calc R .
C4D C 0.0262(19) -0.4081(13) 0.1693(10) 0.129(8) Uani 1 d . .
H4D H 0.0771(19) -0.4506(13) 0.1558(10) 0.155 Uiso 1 calc R .
C5D C -0.0681(19) -0.4259(10) 0.2177(8) 0.120(6) Uani 1 d . .
H5D H -0.0846(19) -0.4811(10) 0.2358(8) 0.144 Uiso 1 calc R .
C6D C -0.1365(13) -0.3585(8) 0.2377(6) 0.083(4) Uani 1 d . .
H6D H -0.1994(13) -0.3703(8) 0.2700(6) 0.100 Uiso 1 calc R .
B3 B -0.1966(13) -0.1993(8) 0.2442(5) 0.055(4) Uani 1 d . .
C1S C 0.7306(34) 0.5652(27) 0.0628(9) 0.257(16) Uani 1.07 d PD .
C2S C 0.6399(23) 0.5964(14) 0.0228(19) 0.236(16) Uani 1.07 d PD .
C3S C 0.6541(48) 0.5492(43) -0.0321(17) 0.530(48) Uani 1.07 d PD .
C4S C 0.7675(38) 0.5104(26) -0.0296(15) 0.314(22) Uani 1.07 d PD .
C5S C 0.8309(29) 0.5366(27) 0.0252(18) 0.305(20) Uani 1.07 d PD .
C11S C 0.1657(34) 0.5438(23) 0.3826(19) 0.339(25) Uani 1.07 d PD .
C12S C 0.0422(41) 0.5579(16) 0.4037(16) 0.291(19) Uani 1.07 d PD .
C13S C -0.0367(18) 0.4757(23) 0.4011(15) 0.218(11) Uani 1.07 d PD .
C14S C 0.0542(38) 0.4191(14) 0.3900(16) 0.288(19) Uani 1.07 d PD .
C15S C 0.1779(25) 0.4646(26) 0.4091(19) 0.348(24) Uani 1.07 d PD .
C21S C 0.4436(62) 0.0156(41) 0.4546(15) 0.140(19) Uani 0.53 d PD .
C22S C 0.4132(59) -0.0576(36) 0.4891(26) 0.229(34) Uani 0.53 d PD .
C23S C 0.4625(46) -0.0380(28) 0.5491(17) 0.175(32) Uani 0.53 d PD .
C24S C 0.5256(57) 0.0458(24) 0.5511(13) 0.169(25) Uani 0.53 d PD .
C25S C 0.4871(57) 0.0814(23) 0.4978(23) 0.168(21) Uani 0.53 d PD .
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
_geom_angle_publ_flag
N52 Sm N62 77.0(3) . . ?
N52 Sm N12 106.5(3) . . ?
N62 Sm N12 106.9(3) . . ?
N52 Sm N32 176.5(3) . . ?
N62 Sm N32 103.6(3) . . ?
N12 Sm N32 76.7(3) . . ?
N52 Sm N42 77.2(3) . . ?
N62 Sm N42 77.9(3) . . ?
N12 Sm N42 174.4(3) . . ?
N32 Sm N42 99.6(3) . . ?
N52 Sm N22 100.6(3) . . ?
N62 Sm N22 173.4(3) . . ?
N12 Sm N22 79.6(3) . . ?
N32 Sm N22 78.4(3) . . ?
N42 Sm N22 95.6(3) . . ?
N31 B1 N21 110.8(9) . . ?
N31 B1 N11 111.3(9) . . ?
N21 B1 N11 109.3(9) . . ?
N31 B1 H1B 103.6(34) . . ?
N21 B1 H1B 108.4(33) . . ?
N11 B1 H1B 113.3(34) . . ?
C15 N11 N12 108.4(8) . . ?
C15 N11 B1 129.0(8) . . ?
N12 N11 B1 122.4(8) . . ?
C13 N12 N11 105.8(8) . . ?
C13 N12 Sm 132.5(7) . . ?
N11 N12 Sm 119.0(6) . . ?
N12 C13 C14 111.1(10) . . ?
N12 C13 C17 119.0(10) . . ?
C14 C13 C17 129.9(11) . . ?
C15 C14 C13 105.3(10) . . ?
N11 C15 C14 109.3(9) . . ?
N11 C15 C16 122.6(10) . . ?
C14 C15 C16 128.1(10) . . ?
C25 N21 N22 110.5(9) . . ?
C25 N21 B1 128.9(9) . . ?
N22 N21 B1 120.6(8) . . ?
C23 N22 N21 107.0(8) . . ?
C23 N22 Sm 132.8(7) . . ?
N21 N22 Sm 120.1(6) . . ?
N22 C23 C24 108.7(10) . . ?
N22 C23 C27 122.8(10) . . ?
C24 C23 C27 128.4(11) . . ?
C25 C24 C23 106.1(10) . . ?
N21 C25 C24 107.6(9) . . ?
N21 C25 C26 124.9(11) . . ?
C24 C25 C26 127.4(10) . . ?
C35 N31 N32 109.6(9) . . ?
C35 N31 B1 128.6(9) . . ?
N32 N31 B1 121.4(9) . . ?
C33 N32 N31 106.3(9) . . ?
C33 N32 Sm 133.2(7) . . ?
N31 N32 Sm 120.2(7) . . ?
N32 C33 C34 109.3(10) . . ?
N32 C33 C37 120.6(11) . . ?
C34 C33 C37 130.0(12) . . ?
C35 C34 C33 106.9(11) . . ?
N31 C35 C34 107.8(10) . . ?
N31 C35 C36 123.9(11) . . ?
C34 C35 C36 128.3(11) . . ?
N41 B2 N61 110.9(10) . . ?
N41 B2 N51 110.9(9) . . ?
N61 B2 N51 108.2(9) . . ?
N41 B2 H2B 106.3(33) . . ?
N61 B2 H2B 107.7(32) . . ?
N51 B2 H2B 112.8(34) . . ?
C45 N41 N42 109.2(8) . . ?
C45 N41 B2 128.1(9) . . ?
N42 N41 B2 122.7(8) . . ?
C43 N42 N41 106.0(8) . . ?
C43 N42 Sm 132.6(7) . . ?
N41 N42 Sm 119.9(6) . . ?
N42 C43 C44 110.2(10) . . ?
N42 C43 C47 122.0(10) . . ?
C44 C43 C47 127.8(11) . . ?
C45 C44 C43 105.7(10) . . ?
N41 C45 C44 108.9(10) . . ?
N41 C45 C46 124.7(10) . . ?
C44 C45 C46 126.3(11) . . ?
C55 N51 N52 108.7(8) . . ?
C55 N51 B2 131.5(9) . . ?
N52 N51 B2 119.7(8) . . ?
C53 N52 N51 107.0(8) . . ?
C53 N52 Sm 130.4(7) . . ?
N51 N52 Sm 122.6(6) . . ?
N52 C53 C54 109.6(10) . . ?
N52 C53 C57 121.1(10) . . ?
C54 C53 C57 129.3(11) . . ?
C53 C54 C55 105.8(10) . . ?
N51 C55 C54 108.9(9) . . ?
N51 C55 C56 122.2(10) . . ?
C54 C55 C56 128.9(11) . . ?
C65 N61 N62 108.4(9) . . ?
C65 N61 B2 131.2(9) . . ?
N62 N61 B2 120.1(8) . . ?
C63 N62 N61 107.7(8) . . ?
C63 N62 Sm 130.0(7) . . ?
N61 N62 Sm 122.1(6) . . ?
N62 C63 C64 108.3(10) . . ?
N62 C63 C67 121.5(10) . . ?
C64 C63 C67 130.1(11) . . ?
C65 C64 C63 106.7(10) . . ?
N61 C65 C64 108.8(9) . . ?
N61 C65 C66 120.7(11) . . ?
C64 C65 C66 130.5(11) . . ?
C1D B3 C1C 110.3(9) . . ?
C1D B3 C1A 109.0(9) . . ?
C1C B3 C1A 111.6(9) . . ?
C1D B3 C1B 110.7(9) . . ?
C1C B3 C1B 110.2(9) . . ?
C1A B3 C1B 105.0(8) . . ?
C6A C1A C2A 113.0(9) . . ?
C6A C1A B3 124.4(10) . . ?
C2A C1A B3 122.5(10) . . ?
C3A C2A C1A 123.1(11) . . ?
C2A C3A C4A 120.5(11) . . ?
C5A C4A C3A 117.9(11) . . ?
C4A C5A C6A 120.8(14) . . ?
C5A C6A C1A 124.5(12) . . ?
C2B C1B C6B 114.6(9) . . ?
C2B C1B B3 120.5(9) . . ?
C6B C1B B3 124.8(9) . . ?
C1B C2B C3B 121.3(10) . . ?
C4B C3B C2B 123.3(11) . . ?
C3B C4B C5B 116.5(11) . . ?
C6B C5B C4B 120.9(10) . . ?
C5B C6B C1B 123.4(10) . . ?
C2C C1C C6C 114.2(10) . . ?
C2C C1C B3 127.6(9) . . ?
C6C C1C B3 118.1(9) . . ?
C3C C2C C1C 123.1(11) . . ?
C2C C3C C4C 122.1(13) . . ?
C5C C4C C3C 117.5(13) . . ?
C4C C5C C6C 121.5(13) . . ?
C5C C6C C1C 121.5(12) . . ?
C2D C1D C6D 115.0(12) . . ?
C2D C1D B3 125.4(11) . . ?
C6D C1D B3 119.6(11) . . ?
C1D C2D C3D 122.1(14) . . ?
C4D C3D C2D 121.5(17) . . ?
C3D C4D C5D 119.1(18) . . ?
C6D C5D C4D 117.7(18) . . ?
C1D C6D C5D 124.3(15) . . ?
C2S C1S C5S 108.0(19) . . ?
C3S C2S C1S 101.6(17) . . ?
C4S C3S C2S 110.7(19) . . ?
C5S C4S C3S 107.2(20) . . ?
C4S C5S C1S 104.0(20) . . ?
C12S C11S C15S 102.0(20) . . ?
C11S C12S C13S 104.8(19) . . ?
C14S C13S C12S 103.8(16) . . ?
C13S C14S C15S 105.3(17) . . ?
C11S C15S C14S 98.1(20) . . ?
C23S C21S C24S 84.8(48) 2_656 2_656 ?
C23S C21S C22S 116.1(50) 2_656 . ?
C24S C21S C22S 50.1(42) 2_656 . ?
C23S C21S C25S 66.6(40) 2_656 . ?
C24S C21S C25S 129.1(38) 2_656 . ?
C22S C21S C25S 105.5(19) . . ?
C23S C21S C22S 43.6(24) 2_656 2_656 ?
C24S C21S C22S 93.5(34) 2_656 2_656 ?
C22S C21S C22S 90.6(25) . 2_656 ?
C25S C21S C22S 37.1(29) . 2_656 ?
C23S C21S C25S 83.3(33) 2_656 2_656 ?
C24S C21S C25S 36.8(18) 2_656 2_656 ?
C22S C21S C25S 32.9(31) . 2_656 ?
C25S C21S C25S 96.3(21) . 2_656 ?
C22S C21S C25S 67.1(15) 2_656 2_656 ?
C24S C22S C25S 74.8(54) 2_656 2_656 ?
C24S C22S C21S 49.6(28) 2_656 . ?
C25S C22S C21S 107.5(49) 2_656 . ?
C24S C22S C23S 121.5(48) 2_656 . ?
C25S C22S C23S 62.9(30) 2_656 . ?
C21S C22S C23S 107.1(18) . . ?
C24S C22S C21S 92.7(44) 2_656 2_656 ?
C25S C22S C21S 46.0(20) 2_656 2_656 ?
C21S C22S C21S 89.4(25) . 2_656 ?
C23S C22S C21S 28.9(21) . 2_656 ?
C24S C22S C23S 40.3(21) 2_656 2_656 ?
C25S C22S C23S 81.7(35) 2_656 2_656 ?
C21S C22S C23S 25.9(25) . 2_656 ?
C23S C22S C23S 93.1(20) . 2_656 ?
C21S C22S C23S 68.9(21) 2_656 2_656 ?
C21S C23S C25S 71.8(37) 2_656 2_656 ?
C21S C23S C24S 50.2(31) 2_656 . ?
C25S C23S C24S 109.4(32) 2_656 . ?
C21S C23S C22S 107.6(37) 2_656 . ?
C25S C23S C22S 50.5(29) 2_656 . ?
C24S C23S C22S 109.1(18) . . ?
C21S C23S C22S 38.0(29) 2_656 2_656 ?
C25S C23S C22S 79.6(28) 2_656 2_656 ?
C24S C23S C22S 30.1(24) . 2_656 ?
C22S C23S C22S 86.9(20) . 2_656 ?
C21S C24S C22S 80.3(49) 2_656 2_656 ?
C21S C24S C25S 115.4(30) 2_656 . ?
C22S C24S C25S 56.0(33) 2_656 . ?
C21S C24S C23S 45.0(35) 2_656 . ?
C22S C24S C23S 109.5(36) 2_656 . ?
C25S C24S C23S 104.9(20) . . ?
C22S C25S C23S 66.7(34) 2_656 2_656 ?
C22S C25S C24S 49.2(36) 2_656 . ?
C23S C25S C24S 105.1(32) 2_656 . ?
C22S C25S C21S 96.9(41) 2_656 . ?
C23S C25S C21S 41.6(29) 2_656 . ?
C24S C25S C21S 109.0(18) . . ?
C22S C25S C21S 39.6(22) 2_656 2_656 ?
C23S C25S C21S 78.6(25) 2_656 2_656 ?
C24S C25S C21S 27.8(17) . 2_656 ?
C21S C25S C21S 83.7(21) . 2_656 ?
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
Sm N52 2.409(8) . ?
Sm N62 2.426(8) . ?
Sm N12 2.431(8) . ?
Sm N32 2.431(9) . ?
Sm N42 2.441(8) . ?
Sm N22 2.479(8) . ?
B1 N31 1.537(14) . ?
B1 N21 1.549(14) . ?
B1 N11 1.559(13) . ?
B1 H1B 1.12(6) . ?
N11 C15 1.349(12) . ?
N11 N12 1.365(9) . ?
N12 C13 1.336(12) . ?
C13 C14 1.362(13) . ?
C13 C17 1.490(13) . ?
C14 C15 1.350(14) . ?
C15 C16 1.502(13) . ?
N21 C25 1.328(11) . ?
N21 N22 1.370(10) . ?
N22 C23 1.319(12) . ?
C23 C24 1.415(14) . ?
C23 C27 1.508(14) . ?
C24 C25 1.365(14) . ?
C25 C26 1.507(13) . ?
N31 C35 1.331(12) . ?
N31 N32 1.387(10) . ?
N32 C33 1.327(12) . ?
C33 C34 1.385(14) . ?
C33 C37 1.499(14) . ?
C34 C35 1.361(14) . ?
C35 C36 1.514(13) . ?
B2 N41 1.515(14) . ?
B2 N61 1.539(14) . ?
B2 N51 1.579(14) . ?
B2 H2B 1.14(6) . ?
N41 C45 1.335(12) . ?
N41 N42 1.379(9) . ?
N42 C43 1.338(12) . ?
C43 C44 1.381(13) . ?
C43 C47 1.529(14) . ?
C44 C45 1.363(14) . ?
C45 C46 1.484(14) . ?
N51 C55 1.336(12) . ?
N51 N52 1.383(9) . ?
N52 C53 1.347(12) . ?
C53 C54 1.380(13) . ?
C53 C57 1.487(13) . ?
C54 C55 1.384(13) . ?
C55 C56 1.501(13) . ?
N61 C65 1.353(12) . ?
N61 N62 1.382(10) . ?
N62 C63 1.362(12) . ?
C63 C64 1.394(14) . ?
C63 C67 1.475(14) . ?
C64 C65 1.377(15) . ?
C65 C66 1.530(14) . ?
B3 C1D 1.64(2) . ?
B3 C1C 1.65(2) . ?
B3 C1A 1.651(13) . ?
B3 C1B 1.656(15) . ?
C1A C6A 1.389(14) . ?
C1A C2A 1.400(13) . ?
C2A C3A 1.376(13) . ?
C3A C4A 1.38(2) . ?
C4A C5A 1.35(2) . ?
C5A C6A 1.363(14) . ?
C1B C2B 1.385(12) . ?
C1B C6B 1.405(12) . ?
C2B C3B 1.389(13) . ?
C3B C4B 1.356(14) . ?
C4B C5B 1.389(14) . ?
C5B C6B 1.368(13) . ?
C1C C2C 1.390(13) . ?
C1C C6C 1.422(13) . ?
C2C C3C 1.362(14) . ?
C3C C4C 1.37(2) . ?
C4C C5C 1.36(2) . ?
C5C C6C 1.391(14) . ?
C1D C2D 1.368(14) . ?
C1D C6D 1.382(15) . ?
C2D C3D 1.39(2) . ?
C3D C4D 1.34(2) . ?
C4D C5D 1.40(2) . ?
C5D C6D 1.39(2) . ?
C1S C2S 1.38(2) . ?
C1S C5S 1.40(2) . ?
C2S C3S 1.37(2) . ?
C3S C4S 1.36(2) . ?
C4S C5S 1.34(2) . ?
C11S C12S 1.36(2) . ?
C11S C15S 1.37(2) . ?
C12S C13S 1.39(2) . ?
C13S C14S 1.37(2) . ?
C14S C15S 1.39(2) . ?
C21S C23S 0.96(6) 2_656 ?
C21S C24S 1.04(5) 2_656 ?
C21S C22S 1.35(2) . ?
C21S C25S 1.37(2) . ?
C21S C22S 1.89(5) 2_656 ?
C21S C25S 2.02(4) 2_656 ?
C22S C24S 1.05(8) 2_656 ?
C22S C25S 1.15(7) 2_656 ?
C22S C23S 1.37(2) . ?
C22S C21S 1.89(5) 2_656 ?
C22S C23S 1.97(6) 2_656 ?
C23S C21S 0.96(6) 2_656 ?
C23S C25S 1.33(6) 2_656 ?
C23S C24S 1.35(2) . ?
C23S C22S 1.97(6) 2_656 ?
C24S C21S 1.04(5) 2_656 ?
C24S C22S 1.05(8) 2_656 ?
C24S C25S 1.34(2) . ?
C25S C22S 1.15(7) 2_656 ?
C25S C23S 1.33(6) 2_656 ?
C25S C21S 2.02(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N31 B1 N11 C15 -133.4(11) . . . . ?
N21 B1 N11 C15 103.8(12) . . . . ?
N31 B1 N11 N12 51.1(13) . . . . ?
N21 B1 N11 N12 -71.6(12) . . . . ?
C15 N11 N12 C13 1.4(11) . . . . ?
B1 N11 N12 C13 177.7(10) . . . . ?
C15 N11 N12 Sm -162.3(7) . . . . ?
B1 N11 N12 Sm 13.9(12) . . . . ?
N52 Sm N12 C13 -29.4(10) . . . . ?
N62 Sm N12 C13 51.7(10) . . . . ?
N32 Sm N12 C13 152.1(10) . . . . ?
N42 Sm N12 C13 -159.5(28) . . . . ?
N22 Sm N12 C13 -127.5(10) . . . . ?
N52 Sm N12 N11 129.2(7) . . . . ?
N62 Sm N12 N11 -149.7(7) . . . . ?
N32 Sm N12 N11 -49.3(7) . . . . ?
N42 Sm N12 N11 -0.9(37) . . . . ?
N22 Sm N12 N11 31.1(7) . . . . ?
N11 N12 C13 C14 -1.0(13) . . . . ?
Sm N12 C13 C14 159.6(7) . . . . ?
N11 N12 C13 C17 179.1(9) . . . . ?
Sm N12 C13 C17 -20.3(16) . . . . ?
N12 C13 C14 C15 0.2(14) . . . . ?
C17 C13 C14 C15 -179.9(12) . . . . ?
N12 N11 C15 C14 -1.3(13) . . . . ?
B1 N11 C15 C14 -177.3(11) . . . . ?
N12 N11 C15 C16 176.7(10) . . . . ?
B1 N11 C15 C16 0.8(18) . . . . ?
C13 C14 C15 N11 0.7(14) . . . . ?
C13 C14 C15 C16 -177.2(11) . . . . ?
N31 B1 N21 C25 114.1(11) . . . . ?
N11 B1 N21 C25 -122.9(11) . . . . ?
N31 B1 N21 N22 -64.2(11) . . . . ?
N11 B1 N21 N22 58.9(11) . . . . ?
C25 N21 N22 C23 2.1(12) . . . . ?
B1 N21 N22 C23 -179.3(9) . . . . ?
C25 N21 N22 Sm -175.1(7) . . . . ?
B1 N21 N22 Sm 3.5(11) . . . . ?
N52 Sm N22 C23 38.1(11) . . . . ?
N62 Sm N22 C23 -29.8(34) . . . . ?
N12 Sm N22 C23 143.1(11) . . . . ?
N32 Sm N22 C23 -138.5(11) . . . . ?
N42 Sm N22 C23 -39.9(11) . . . . ?
N52 Sm N22 N21 -145.5(7) . . . . ?
N62 Sm N22 N21 146.5(25) . . . . ?
N12 Sm N22 N21 -40.5(7) . . . . ?
N32 Sm N22 N21 37.9(7) . . . . ?
N42 Sm N22 N21 136.5(7) . . . . ?
N21 N22 C23 C24 -2.5(13) . . . . ?
Sm N22 C23 C24 174.3(7) . . . . ?
N21 N22 C23 C27 -179.0(10) . . . . ?
Sm N22 C23 C27 -2.3(18) . . . . ?
N22 C23 C24 C25 1.9(14) . . . . ?
C27 C23 C24 C25 178.2(12) . . . . ?
N22 N21 C25 C24 -0.9(13) . . . . ?
B1 N21 C25 C24 -179.3(10) . . . . ?
N22 N21 C25 C26 -178.3(10) . . . . ?
B1 N21 C25 C26 3.4(18) . . . . ?
C23 C24 C25 N21 -0.6(14) . . . . ?
C23 C24 C25 C26 176.7(11) . . . . ?
N21 B1 N31 C35 -109.5(11) . . . . ?
N11 B1 N31 C35 128.6(10) . . . . ?
N21 B1 N31 N32 62.2(12) . . . . ?
N11 B1 N31 N32 -59.7(12) . . . . ?
C35 N31 N32 C33 -0.7(12) . . . . ?
B1 N31 N32 C33 -173.9(10) . . . . ?
C35 N31 N32 Sm 173.8(7) . . . . ?
B1 N31 N32 Sm 0.7(12) . . . . ?
N52 Sm N32 C33 59.8(56) . . . . ?
N62 Sm N32 C33 -40.6(11) . . . . ?
N12 Sm N32 C33 -145.1(11) . . . . ?
N42 Sm N32 C33 39.2(11) . . . . ?
N22 Sm N32 C33 133.0(11) . . . . ?
N52 Sm N32 N31 -113.0(51) . . . . ?
N62 Sm N32 N31 146.6(7) . . . . ?
N12 Sm N32 N31 42.1(7) . . . . ?
N42 Sm N32 N31 -133.7(7) . . . . ?
N22 Sm N32 N31 -39.8(7) . . . . ?
N31 N32 C33 C34 -0.4(13) . . . . ?
Sm N32 C33 C34 -174.0(8) . . . . ?
N31 N32 C33 C37 -179.3(10) . . . . ?
Sm N32 C33 C37 7.2(18) . . . . ?
N32 C33 C34 C35 1.4(15) . . . . ?
C37 C33 C34 C35 -179.9(12) . . . . ?
N32 N31 C35 C34 1.6(12) . . . . ?
B1 N31 C35 C34 174.1(10) . . . . ?
N32 N31 C35 C36 -175.8(10) . . . . ?
B1 N31 C35 C36 -3.3(17) . . . . ?
C33 C34 C35 N31 -1.8(14) . . . . ?
C33 C34 C35 C36 175.5(11) . . . . ?
N61 B2 N41 C45 -110.2(12) . . . . ?
N51 B2 N41 C45 129.5(11) . . . . ?
N61 B2 N41 N42 66.8(12) . . . . ?
N51 B2 N41 N42 -53.4(13) . . . . ?
C45 N41 N42 C43 -0.5(12) . . . . ?
B2 N41 N42 C43 -178.0(10) . . . . ?
C45 N41 N42 Sm 167.5(7) . . . . ?
B2 N41 N42 Sm -10.0(12) . . . . ?
N52 Sm N42 C43 -150.1(11) . . . . ?
N62 Sm N42 C43 130.6(11) . . . . ?
N12 Sm N42 C43 -19.0(39) . . . . ?
N32 Sm N42 C43 28.6(10) . . . . ?
N22 Sm N42 C43 -50.5(10) . . . . ?
N52 Sm N42 N41 45.7(7) . . . . ?
N62 Sm N42 N41 -33.5(7) . . . . ?
N12 Sm N42 N41 176.8(28) . . . . ?
N32 Sm N42 N41 -135.6(7) . . . . ?
N22 Sm N42 N41 145.3(7) . . . . ?
N41 N42 C43 C44 1.1(13) . . . . ?
Sm N42 C43 C44 -164.6(8) . . . . ?
N41 N42 C43 C47 -179.4(10) . . . . ?
Sm N42 C43 C47 14.9(17) . . . . ?
N42 C43 C44 C45 -1.4(14) . . . . ?
C47 C43 C44 C45 179.2(12) . . . . ?
N42 N41 C45 C44 -0.4(13) . . . . ?
B2 N41 C45 C44 177.0(11) . . . . ?
N42 N41 C45 C46 -177.5(11) . . . . ?
B2 N41 C45 C46 -0.1(19) . . . . ?
C43 C44 C45 N41 1.1(14) . . . . ?
C43 C44 C45 C46 178.1(12) . . . . ?
N41 B2 N51 C55 -119.7(12) . . . . ?
N61 B2 N51 C55 118.4(11) . . . . ?
N41 B2 N51 N52 62.4(12) . . . . ?
N61 B2 N51 N52 -59.4(11) . . . . ?
C55 N51 N52 C53 0.1(11) . . . . ?
B2 N51 N52 C53 178.4(10) . . . . ?
C55 N51 N52 Sm 177.2(7) . . . . ?
B2 N51 N52 Sm -4.5(12) . . . . ?
N62 Sm N52 C53 -141.1(10) . . . . ?
N12 Sm N52 C53 -37.1(10) . . . . ?
N32 Sm N52 C53 117.6(50) . . . . ?
N42 Sm N52 C53 138.5(9) . . . . ?
N22 Sm N52 C53 45.1(9) . . . . ?
N62 Sm N52 N51 42.5(7) . . . . ?
N12 Sm N52 N51 146.5(7) . . . . ?
N32 Sm N52 N51 -58.7(54) . . . . ?
N42 Sm N52 N51 -37.8(7) . . . . ?
N22 Sm N52 N51 -131.3(7) . . . . ?
N51 N52 C53 C54 0.4(12) . . . . ?
Sm N52 C53 C54 -176.4(7) . . . . ?
N51 N52 C53 C57 -179.3(9) . . . . ?
Sm N52 C53 C57 4.0(15) . . . . ?
N52 C53 C54 C55 -0.7(13) . . . . ?
C57 C53 C54 C55 178.9(11) . . . . ?
N52 N51 C55 C54 -0.5(12) . . . . ?
B2 N51 C55 C54 -178.5(10) . . . . ?
N52 N51 C55 C56 178.6(10) . . . . ?
B2 N51 C55 C56 0.6(18) . . . . ?
C53 C54 C55 N51 0.7(13) . . . . ?
C53 C54 C55 C56 -178.3(11) . . . . ?
N41 B2 N61 C65 118.3(12) . . . . ?
N51 B2 N61 C65 -119.8(11) . . . . ?
N41 B2 N61 N62 -55.2(12) . . . . ?
N51 B2 N61 N62 66.7(12) . . . . ?
C65 N61 N62 C63 2.3(11) . . . . ?
B2 N61 N62 C63 177.1(9) . . . . ?
C65 N61 N62 Sm 177.3(7) . . . . ?
B2 N61 N62 Sm -7.9(12) . . . . ?
N52 Sm N62 C63 137.2(10) . . . . ?
N12 Sm N62 C63 33.7(10) . . . . ?
N32 Sm N62 C63 -46.3(10) . . . . ?
N42 Sm N62 C63 -143.4(10) . . . . ?
N22 Sm N62 C63 -153.5(24) . . . . ?
N52 Sm N62 N61 -36.5(7) . . . . ?
N12 Sm N62 N61 -140.1(7) . . . . ?
N32 Sm N62 N61 139.9(7) . . . . ?
N42 Sm N62 N61 42.8(7) . . . . ?
N22 Sm N62 N61 32.7(32) . . . . ?
N61 N62 C63 C64 -2.7(13) . . . . ?
Sm N62 C63 C64 -177.2(8) . . . . ?
N61 N62 C63 C67 179.7(10) . . . . ?
Sm N62 C63 C67 5.2(16) . . . . ?
N62 C63 C64 C65 2.1(15) . . . . ?
C67 C63 C64 C65 179.4(12) . . . . ?
N62 N61 C65 C64 -0.9(13) . . . . ?
B2 N61 C65 C64 -175.0(11) . . . . ?
N62 N61 C65 C66 -179.9(10) . . . . ?
B2 N61 C65 C66 6.0(18) . . . . ?
C63 C64 C65 N61 -0.7(15) . . . . ?
C63 C64 C65 C66 178.2(12) . . . . ?
C1D B3 C1A C6A 3.3(15) . . . . ?
C1C B3 C1A C6A 125.3(11) . . . . ?
C1B B3 C1A C6A -115.3(11) . . . . ?
C1D B3 C1A C2A 179.4(10) . . . . ?
C1C B3 C1A C2A -58.6(13) . . . . ?
C1B B3 C1A C2A 60.8(13) . . . . ?
C6A C1A C2A C3A -3.3(15) . . . . ?
B3 C1A C2A C3A -179.8(10) . . . . ?
C1A C2A C3A C4A 3.8(17) . . . . ?
C2A C3A C4A C5A -1.8(19) . . . . ?
C3A C4A C5A C6A -0.4(21) . . . . ?
C4A C5A C6A C1A 0.7(22) . . . . ?
C2A C1A C6A C5A 1.1(17) . . . . ?
B3 C1A C6A C5A 177.5(12) . . . . ?
C1D B3 C1B C2B -69.6(11) . . . . ?
C1C B3 C1B C2B 168.2(8) . . . . ?
C1A B3 C1B C2B 47.9(12) . . . . ?
C1D B3 C1B C6B 111.1(11) . . . . ?
C1C B3 C1B C6B -11.2(13) . . . . ?
C1A B3 C1B C6B -131.5(10) . . . . ?
C6B C1B C2B C3B -2.8(14) . . . . ?
B3 C1B C2B C3B 177.8(9) . . . . ?
C1B C2B C3B C4B 1.7(17) . . . . ?
C2B C3B C4B C5B -0.2(17) . . . . ?
C3B C4B C5B C6B 0.1(16) . . . . ?
C4B C5B C6B C1B -1.5(16) . . . . ?
C2B C1B C6B C5B 2.7(14) . . . . ?
B3 C1B C6B C5B -177.9(9) . . . . ?
C1D B3 C1C C2C 126.0(11) . . . . ?
C1A B3 C1C C2C 4.7(15) . . . . ?
C1B B3 C1C C2C -111.5(11) . . . . ?
C1D B3 C1C C6C -56.2(12) . . . . ?
C1A B3 C1C C6C -177.4(9) . . . . ?
C1B B3 C1C C6C 66.3(11) . . . . ?
C6C C1C C2C C3C -2.4(15) . . . . ?
B3 C1C C2C C3C 175.5(10) . . . . ?
C1C C2C C3C C4C 0.2(18) . . . . ?
C2C C3C C4C C5C 2.1(19) . . . . ?
C3C C4C C5C C6C -2.1(19) . . . . ?
C4C C5C C6C C1C -0.2(18) . . . . ?
C2C C1C C6C C5C 2.4(15) . . . . ?
B3 C1C C6C C5C -175.8(10) . . . . ?
C1C B3 C1D C2D 135.7(11) . . . . ?
C1A B3 C1D C2D -101.6(12) . . . . ?
C1B B3 C1D C2D 13.4(15) . . . . ?
C1C B3 C1D C6D -45.5(13) . . . . ?
C1A B3 C1D C6D 77.3(12) . . . . ?
C1B B3 C1D C6D -167.7(9) . . . . ?
C6D C1D C2D C3D -4.2(18) . . . . ?
B3 C1D C2D C3D 174.7(11) . . . . ?
C1D C2D C3D C4D 1.7(23) . . . . ?
C2D C3D C4D C5D 2.0(27) . . . . ?
C3D C4D C5D C6D -2.8(26) . . . . ?
C2D C1D C6D C5D 3.4(18) . . . . ?
B3 C1D C6D C5D -175.6(11) . . . . ?
C4D C5D C6D C1D 0.1(22) . . . . ?
C5S C1S C2S C3S 26.8(49) . . . . ?
C1S C2S C3S C4S -14.4(70) . . . . ?
C2S C3S C4S C5S -3.6(82) . . . . ?
C3S C4S C5S C1S 19.9(67) . . . . ?
C2S C1S C5S C4S -29.9(49) . . . . ?
C15S C11S C12S C13S -38.6(45) . . . . ?
C11S C12S C13S C14S 10.8(47) . . . . ?
C12S C13S C14S C15S 20.7(44) . . . . ?
C12S C11S C15S C14S 49.9(37) . . . . ?
C13S C14S C15S C11S -43.7(38) . . . . ?
C23S C21S C22S C24S -57.3(42) 2_656 . . 2_656 ?
C24S C21S C22S C24S 0.00(3) 2_656 . . 2_656 ?
C25S C21S C22S C24S -128.5(56) . . . 2_656 ?
C22S C21S C22S C24S -94.0(47) 2_656 . . 2_656 ?
C25S C21S C22S C24S -51.0(42) 2_656 . . 2_656 ?
C23S C21S C22S C25S -6.3(42) 2_656 . . 2_656 ?
C24S C21S C22S C25S 51.0(42) 2_656 . . 2_656 ?
C25S C21S C22S C25S -77.4(58) . . . 2_656 ?
C22S C21S C22S C25S -43.0(25) 2_656 . . 2_656 ?
C25S C21S C22S C25S 0.000(10) 2_656 . . 2_656 ?
C23S C21S C22S C23S 59.9(66) 2_656 . . . ?
C24S C21S C22S C23S 117.2(62) 2_656 . . . ?
C25S C21S C22S C23S -11.3(64) . . . . ?
C22S C21S C22S C23S 23.2(34) 2_656 . . . ?
C25S C21S C22S C23S 66.2(36) 2_656 . . . ?
C23S C21S C22S C21S 36.7(36) 2_656 . . 2_656 ?
C24S C21S C22S C21S 94.0(48) 2_656 . . 2_656 ?
C25S C21S C22S C21S -34.4(39) . . . 2_656 ?
C22S C21S C22S C21S 0.000(8) 2_656 . . 2_656 ?
C25S C21S C22S C21S 43.0(25) 2_656 . . 2_656 ?
C23S C21S C22S C23S 0.00(2) 2_656 . . 2_656 ?
C24S C21S C22S C23S 57.3(42) 2_656 . . 2_656 ?
C25S C21S C22S C23S -71.2(44) . . . 2_656 ?
C22S C21S C22S C23S -36.7(36) 2_656 . . 2_656 ?
C25S C21S C22S C23S 6.3(42) 2_656 . . 2_656 ?
C24S C22S C23S C21S -2.0(65) 2_656 . . 2_656 ?
C25S C22S C23S C21S 46.7(34) 2_656 . . 2_656 ?
C21S C22S C23S C21S -54.6(70) . . . 2_656 ?
C21S C22S C23S C21S 0.00(2) 2_656 . . 2_656 ?
C23S C22S C23S C21S -32.3(39) 2_656 . . 2_656 ?
C24S C22S C23S C25S -48.7(53) 2_656 . . 2_656 ?
C25S C22S C23S C25S 0.00(3) 2_656 . . 2_656 ?
C21S C22S C23S C25S -101.3(57) . . . 2_656 ?
C21S C22S C23S C25S -46.7(35) 2_656 . . 2_656 ?
C23S C22S C23S C25S -79.0(36) 2_656 . . 2_656 ?
C24S C22S C23S C24S 51.1(77) 2_656 . . . ?
C25S C22S C23S C24S 99.8(42) 2_656 . . . ?
C21S C22S C23S C24S -1.5(69) . . . . ?
C21S C22S C23S C24S 53.0(34) 2_656 . . . ?
C23S C22S C23S C24S 20.7(43) 2_656 . . . ?
C24S C22S C23S C22S 30.4(37) 2_656 . . 2_656 ?
C25S C22S C23S C22S 79.0(36) 2_656 . . 2_656 ?
C21S C22S C23S C22S -22.3(34) . . . 2_656 ?
C21S C22S C23S C22S 32.3(39) 2_656 . . 2_656 ?
C23S C22S C23S C22S 0.000(5) 2_656 . . 2_656 ?
C21S C23S C24S C21S 0.000(5) 2_656 . . 2_656 ?
C25S C23S C24S C21S -43.6(32) 2_656 . . 2_656 ?
C22S C23S C24S C21S -97.3(47) . . . 2_656 ?
C22S C23S C24S C21S -52.6(52) 2_656 . . 2_656 ?
C21S C23S C24S C22S 52.6(52) 2_656 . . 2_656 ?
C25S C23S C24S C22S 9.0(51) 2_656 . . 2_656 ?
C22S C23S C24S C22S -44.7(76) . . . 2_656 ?
C22S C23S C24S C22S 0.000(10) 2_656 . . 2_656 ?
C21S C23S C24S C25S 111.3(46) 2_656 . . . ?
C25S C23S C24S C25S 67.7(48) 2_656 . . . ?
C22S C23S C24S C25S 14.0(62) . . . . ?
C22S C23S C24S C25S 58.7(35) 2_656 . . . ?
C21S C24S C25S C22S -57.0(48) 2_656 . . 2_656 ?
C22S C24S C25S C22S 0.00(4) 2_656 . . 2_656 ?
C23S C24S C25S C22S -103.8(44) . . . 2_656 ?
C21S C24S C25S C23S -17.9(57) 2_656 . . 2_656 ?
C22S C24S C25S C23S 39.1(32) 2_656 . . 2_656 ?
C23S C24S C25S C23S -64.7(46) . . . 2_656 ?
C21S C24S C25S C21S 25.5(82) 2_656 . . . ?
C22S C24S C25S C21S 82.5(55) 2_656 . . . ?
C23S C24S C25S C21S -21.3(57) . . . . ?
C21S C24S C25S C21S 0.00(3) 2_656 . . 2_656 ?
C22S C24S C25S C21S 57.0(48) 2_656 . . 2_656 ?
C23S C24S C25S C21S -46.8(40) . . . 2_656 ?
C23S C21S C25S C22S -42.5(29) 2_656 . . 2_656 ?
C24S C21S C25S C22S 19.0(64) 2_656 . . 2_656 ?
C22S C21S C25S C22S 69.7(61) . . . 2_656 ?
C22S C21S C25S C22S 0.00(3) 2_656 . . 2_656 ?
C25S C21S C25S C22S 37.4(26) 2_656 . . 2_656 ?
C23S C21S C25S C23S 0.00(2) 2_656 . . 2_656 ?
C24S C21S C25S C23S 61.5(59) 2_656 . . 2_656 ?
C22S C21S C25S C23S 112.2(55) . . . 2_656 ?
C22S C21S C25S C23S 42.5(29) 2_656 . . 2_656 ?
C25S C21S C25S C23S 79.9(33) 2_656 . . 2_656 ?
C23S C21S C25S C24S -91.6(49) 2_656 . . . ?
C24S C21S C25S C24S -30.1(91) 2_656 . . . ?
C22S C21S C25S C24S 20.6(60) . . . . ?
C22S C21S C25S C24S -49.1(40) 2_656 . . . ?
C25S C21S C25S C24S -11.7(39) 2_656 . . . ?
C23S C21S C25S C21S -79.9(33) 2_656 . . 2_656 ?
C24S C21S C25S C21S -18.4(53) 2_656 . . 2_656 ?
C22S C21S C25S C21S 32.3(37) . . . 2_656 ?
C22S C21S C25S C21S -37.4(26) 2_656 . . 2_656 ?
C25S C21S C25S C21S 0.000(4) 2_656 . . 2_656 ?
