#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:34:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179452 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/49/4334902.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_4334902
loop_
_publ_author_name
'Brian F. Moore'
'Thomas J. Emge'
'John G. Brennan'
_publ_contact_author_address
; 
 Department of Chemistry 
 Rutgers, The State University of New Jersey
 610 Taylor Road
 Piscataway, New Jersey  08854-8087  U.S.A. 
;
_publ_contact_author_email       bren@rci.rutgers.edu
_publ_contact_author_name        'John G. Brennan'
_publ_section_title
;
 Lanthanide Clusters with Azide Capping Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6021
_journal_page_last               6027
_journal_paper_doi               10.1021/ic400359x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '(Sm6 O2 Na2 16(N3) 18(N C5 H5)), 7(N C5 H5)'
_chemical_formula_sum            'C125 H125 N73 Na2 O2 Sm6'
_chemical_formula_weight         3630.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.106(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.523(3)
_cell_length_b                   18.9410(18)
_cell_length_c                   33.039(3)
_cell_measurement_reflns_used    7777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.00
_cell_measurement_theta_min      2.54
_cell_volume                     14798(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            89392
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_correction_T_min  0.7597
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SAINT (XPREP)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       shark_tooth
_exptl_crystal_F_000             7184
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.516
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         22566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+250.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                17042
_reflns_number_total             22566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400359x_si_001_2.cif
_cod_data_source_block           bm35
_cod_original_cell_volume        14798(2)
_cod_database_code               4334902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Sm1 Sm 0.779587(10) 0.691562(13) 0.047503(8) 0.01506(6) Uani 1 1 d .
Sm2 Sm 0.660045(11) 0.805339(13) 0.041110(8) 0.01652(6) Uani 1 1 d .
Sm3 Sm 0.864080(11) 0.847604(13) 0.042174(9) 0.01683(6) Uani 1 1 d .
Na1 Na 0.67683(13) 0.66061(15) 0.20931(9) 0.0408(6) Uani 1 1 d .
O1 O 0.80460(14) 0.76138(17) 0.00052(11) 0.0147(6) Uani 1 1 d .
N1 N 0.87806(18) 0.7427(2) 0.09262(15) 0.0217(9) Uani 1 1 d .
N2 N 0.9182(2) 0.7155(3) 0.11780(17) 0.0259(10) Uani 1 1 d .
N3 N 0.9581(2) 0.6883(4) 0.1426(2) 0.0498(17) Uani 1 1 d .
N4 N 0.77205(18) 0.8223(2) 0.06906(14) 0.0182(8) Uani 1 1 d .
N5 N 0.79113(18) 0.8300(2) 0.10836(16) 0.0202(9) Uani 1 1 d .
N6 N 0.8089(2) 0.8365(3) 0.14440(18) 0.0306(11) Uani 1 1 d .
N7 N 0.7159(2) 0.7043(2) 0.08929(16) 0.0230(9) Uani 1 1 d .
N8 N 0.70599(19) 0.6673(2) 0.11521(16) 0.0216(9) Uani 1 1 d .
N9 N 0.6968(2) 0.6316(3) 0.13952(18) 0.0323(11) Uani 1 1 d .
N10 N 0.6203(2) 0.7889(3) 0.09688(17) 0.0265(10) Uani 1 1 d .
N11 N 0.6405(2) 0.7840(3) 0.13501(17) 0.0268(10) Uani 1 1 d .
N12 N 0.6596(3) 0.7791(3) 0.17319(18) 0.0375(13) Uani 1 1 d .
N13 N 0.66105(19) 0.8824(2) -0.01918(15) 0.0210(9) Uani 1 1 d .
N14 N 0.6420(2) 0.9403(2) -0.02845(16) 0.0244(10) Uani 1 1 d .
N15 N 0.6228(2) 0.9963(3) -0.0375(2) 0.0385(14) Uani 1 1 d .
N16 N 0.58699(19) 0.7197(2) -0.00172(16) 0.0212(9) Uani 1 1 d .
N17 N 0.5416(2) 0.7151(2) 0.00189(17) 0.0265(10) Uani 1 1 d .
N18 N 0.4991(2) 0.7123(3) 0.0057(2) 0.0385(14) Uani 1 1 d .
N19 N 0.78335(18) 0.9095(2) -0.01369(15) 0.0199(8) Uani 1 1 d .
N20 N 0.7797(2) 0.9731(2) -0.01190(17) 0.0261(10) Uani 1 1 d .
N21 N 0.7763(3) 1.0334(3) -0.0103(2) 0.0437(15) Uani 1 1 d .
N22 N 0.8594(2) 0.9448(3) 0.08590(17) 0.0282(10) Uani 1 1 d .
N23 N 0.8561(2) 0.9846(3) 0.11211(17) 0.0286(10) Uani 1 1 d .
N24 N 0.8530(3) 1.0242(4) 0.1378(2) 0.0506(17) Uani 1 1 d .
N25 N 0.8204(2) 0.6025(2) 0.11413(16) 0.0242(9) Uani 1 1 d .
C1 C 0.8197(2) 0.5319(3) 0.1106(2) 0.0282(12) Uani 1 1 d .
H1 H 0.8049 0.5115 0.0822 0.034 Uiso 1 1 calc R
C2 C 0.8394(3) 0.4875(3) 0.1463(2) 0.0335(14) Uani 1 1 d .
H2 H 0.8378 0.4378 0.1422 0.040 Uiso 1 1 calc R
C3 C 0.8610(3) 0.5148(4) 0.1870(2) 0.0394(16) Uani 1 1 d .
H3 H 0.8757 0.4848 0.2118 0.047 Uiso 1 1 calc R
C4 C 0.8613(3) 0.5877(4) 0.1919(2) 0.0366(14) Uani 1 1 d .
H4 H 0.8752 0.6086 0.2201 0.044 Uiso 1 1 calc R
C5 C 0.8408(3) 0.6290(3) 0.1546(2) 0.0284(12) Uani 1 1 d .
H5 H 0.8413 0.6788 0.1579 0.034 Uiso 1 1 calc R
N26 N 0.55927(19) 0.8703(2) 0.00870(16) 0.0224(9) Uani 1 1 d .
C6 C 0.5311(2) 0.8739(3) -0.0347(2) 0.0259(11) Uani 1 1 d .
H6 H 0.5498 0.8592 -0.0533 0.031 Uiso 1 1 calc R
C7 C 0.4758(3) 0.8982(4) -0.0536(2) 0.0366(14) Uani 1 1 d .
H7 H 0.4572 0.8996 -0.0845 0.044 Uiso 1 1 calc R
C8 C 0.4480(3) 0.9206(4) -0.0268(3) 0.0401(16) Uani 1 1 d .
H8 H 0.4101 0.9373 -0.0388 0.048 Uiso 1 1 calc R
C9 C 0.4768(3) 0.9177(3) 0.0172(3) 0.0373(15) Uani 1 1 d .
H9 H 0.4593 0.9328 0.0365 0.045 Uiso 1 1 calc R
C10 C 0.5320(2) 0.8927(3) 0.0338(2) 0.0280(12) Uani 1 1 d .
H10 H 0.5514 0.8914 0.0646 0.034 Uiso 1 1 calc R
N27 N 0.6838(2) 0.9288(2) 0.08158(16) 0.0251(10) Uani 1 1 d .
C11 C 0.7133(3) 0.9758(3) 0.0692(2) 0.0304(12) Uani 1 1 d .
H11 H 0.7300 0.9611 0.0492 0.037 Uiso 1 1 calc R
C12 C 0.7212(3) 1.0449(3) 0.0838(2) 0.0352(14) Uani 1 1 d .
H12 H 0.7418 1.0771 0.0733 0.042 Uiso 1 1 calc R
C13 C 0.6988(3) 1.0662(3) 0.1138(2) 0.0402(16) Uani 1 1 d .
H13 H 0.7037 1.1133 0.1245 0.048 Uiso 1 1 calc R
C14 C 0.6691(3) 1.0177(4) 0.1280(2) 0.0382(15) Uani 1 1 d .
H14 H 0.6531 1.0306 0.1486 0.046 Uiso 1 1 calc R
C15 C 0.6631(3) 0.9501(3) 0.1114(2) 0.0314(13) Uani 1 1 d .
H15 H 0.6433 0.9167 0.1217 0.038 Uiso 1 1 calc R
N28 N 0.9715(2) 0.8609(3) 0.09664(17) 0.0279(10) Uani 1 1 d .
C16 C 1.0097(3) 0.8109(3) 0.0997(2) 0.0310(13) Uani 1 1 d .
H16 H 0.9972 0.7695 0.0825 0.037 Uiso 1 1 calc R
C17 C 1.0660(3) 0.8155(4) 0.1262(2) 0.0415(16) Uani 1 1 d .
H17 H 1.0918 0.7790 0.1266 0.050 Uiso 1 1 calc R
C18 C 1.0842(3) 0.8750(5) 0.1523(2) 0.0460(18) Uani 1 1 d .
H18 H 1.1225 0.8794 0.1716 0.055 Uiso 1 1 calc R
C19 C 1.0462(3) 0.9270(5) 0.1500(2) 0.0447(17) Uani 1 1 d .
H19 H 1.0576 0.9687 0.1671 0.054 Uiso 1 1 calc R
C20 C 0.9907(3) 0.9176(4) 0.1222(2) 0.0359(14) Uani 1 1 d .
H20 H 0.9644 0.9538 0.1210 0.043 Uiso 1 1 calc R
N29 N 0.9034(2) 0.9420(2) 0.00338(16) 0.0243(9) Uani 1 1 d .
C21 C 0.8997(2) 0.9321(3) -0.0376(2) 0.0279(12) Uani 1 1 d .
H21 H 0.8863 0.8876 -0.0507 0.034 Uiso 1 1 calc R
C22 C 0.9140(3) 0.9815(3) -0.0621(2) 0.0343(14) Uani 1 1 d .
H22 H 0.9101 0.9717 -0.0912 0.041 Uiso 1 1 calc R
C23 C 0.9343(3) 1.0461(4) -0.0429(2) 0.0382(15) Uani 1 1 d .
H23 H 0.9453 1.0813 -0.0586 0.046 Uiso 1 1 calc R
C24 C 0.9381(3) 1.0584(3) -0.0011(2) 0.0386(15) Uani 1 1 d .
H24 H 0.9518 1.1022 0.0128 0.046 Uiso 1 1 calc R
C25 C 0.9217(3) 1.0057(3) 0.0205(2) 0.0363(15) Uani 1 1 d .
H25 H 0.9236 1.0152 0.0492 0.044 Uiso 1 1 calc R
N30 N 0.7788(3) 0.6861(3) 0.24571(19) 0.0434(14) Uani 1 1 d .
C26 C 0.8021(3) 0.7345(4) 0.2283(2) 0.0416(16) Uani 1 1 d .
H26 H 0.7786 0.7573 0.2022 0.050 Uiso 1 1 calc R
C27 C 0.8578(3) 0.7530(4) 0.2459(2) 0.0448(17) Uani 1 1 d .
H27 H 0.8723 0.7883 0.2325 0.054 Uiso 1 1 calc R
C28 C 0.8924(4) 0.7197(5) 0.2831(2) 0.0503(19) Uani 1 1 d .
H28 H 0.9315 0.7313 0.2959 0.060 Uiso 1 1 calc R
C29 C 0.8703(4) 0.6699(4) 0.3017(2) 0.050(2) Uani 1 1 d .
H29 H 0.8935 0.6460 0.3275 0.060 Uiso 1 1 calc R
C30 C 0.8137(4) 0.6549(5) 0.2823(2) 0.0503(19) Uani 1 1 d .
H30 H 0.7984 0.6204 0.2956 0.060 Uiso 1 1 calc R
N31 N 0.6963(3) 0.5373(4) 0.2323(3) 0.062(2) Uani 1 1 d .
C31 C 0.7407(4) 0.5092(5) 0.2273(3) 0.061(2) Uani 1 1 d .
H31 H 0.7556 0.5315 0.2082 0.073 Uiso 1 1 calc R
C32 C 0.7663(4) 0.4489(4) 0.2488(3) 0.063(2) Uani 1 1 d .
H32 H 0.7986 0.4302 0.2449 0.075 Uiso 1 1 calc R
C33 C 0.7445(5) 0.4162(5) 0.2760(3) 0.071(3) Uani 1 1 d .
H33 H 0.7610 0.3741 0.2911 0.085 Uiso 1 1 calc R
C34 C 0.6999(5) 0.4449(6) 0.2806(3) 0.072(3) Uani 1 1 d .
H34 H 0.6838 0.4234 0.2992 0.087 Uiso 1 1 calc R
C35 C 0.6770(4) 0.5044(5) 0.2589(3) 0.060(2) Uani 1 1 d .
H35 H 0.6452 0.5239 0.2632 0.072 Uiso 1 1 calc R
N32 N 0.6531(4) 0.7075(4) 0.2706(2) 0.067(2) Uani 1 1 d .
C36 C 0.6627(4) 0.6756(6) 0.3078(3) 0.065(3) Uani 1 1 d .
H36 H 0.6832 0.6325 0.3133 0.078 Uiso 1 1 calc R
C37 C 0.6454(7) 0.7005(7) 0.3383(4) 0.098(4) Uani 1 1 d .
H37 H 0.6538 0.6760 0.3651 0.117 Uiso 1 1 calc R
C38 C 0.6150(7) 0.7628(7) 0.3301(4) 0.101(5) Uani 1 1 d .
H38 H 0.6023 0.7815 0.3515 0.121 Uiso 1 1 calc R
C39 C 0.6031(7) 0.7978(6) 0.2911(5) 0.111(5) Uani 1 1 d .
H39 H 0.5818 0.8403 0.2843 0.133 Uiso 1 1 calc R
C40 C 0.6245(6) 0.7667(6) 0.2623(4) 0.095(4) Uani 1 1 d .
H40 H 0.6180 0.7896 0.2353 0.114 Uiso 1 1 calc R
N33 N 0.5754(3) 0.6384(4) 0.1741(3) 0.0566(18) Uani 1 1 d .
C41 C 0.5417(4) 0.6141(5) 0.1941(4) 0.067(3) Uani 1 1 d .
H41 H 0.5584 0.6036 0.2244 0.080 Uiso 1 1 calc R
C42 C 0.4853(4) 0.6038(6) 0.1732(4) 0.071(3) Uani 1 1 d .
H42 H 0.4634 0.5850 0.1884 0.086 Uiso 1 1 calc R
C43 C 0.4610(4) 0.6207(5) 0.1305(3) 0.061(2) Uani 1 1 d .
H43 H 0.4214 0.6151 0.1152 0.073 Uiso 1 1 calc R
C44 C 0.4942(4) 0.6461(5) 0.1096(3) 0.055(2) Uani 1 1 d .
H44 H 0.4781 0.6589 0.0796 0.066 Uiso 1 1 calc R
C45 C 0.5509(4) 0.6527(4) 0.1325(3) 0.053(2) Uani 1 1 d .
H45 H 0.5739 0.6685 0.1174 0.064 Uiso 1 1 calc R
N34 N 1.0000 0.9611(7) 0.2500 0.081(4) Uani 1 2 d S
C46 C 0.9622(5) 0.9254(7) 0.2189(4) 0.077(3) Uani 1 1 d .
H46 H 0.9339 0.9509 0.1965 0.093 Uiso 1 1 calc R
C47 C 0.9611(4) 0.8539(8) 0.2166(4) 0.080(4) Uani 1 1 d .
H47 H 0.9341 0.8300 0.1924 0.096 Uiso 1 1 calc R
C48 C 1.0000 0.8172(9) 0.2500 0.091(5) Uani 1 2 d S
H48 H 1.0000 0.7671 0.2500 0.109 Uiso 1 2 calc SR
N35 N 0.9237(4) 0.4854(6) 0.3039(3) 0.094(3) Uani 1 1 d .
C49 C 0.9259(5) 0.4199(6) 0.3184(4) 0.076(3) Uani 1 1 d .
H49 H 0.8930 0.3912 0.3066 0.091 Uiso 1 1 calc R
C50 C 0.9742(5) 0.3909(6) 0.3502(4) 0.080(3) Uani 1 1 d .
H50 H 0.9750 0.3434 0.3597 0.096 Uiso 1 1 calc R
C51 C 1.0204(4) 0.4340(7) 0.3671(3) 0.069(3) Uani 1 1 d .
H51 H 1.0542 0.4179 0.3895 0.083 Uiso 1 1 calc R
C52 C 1.0165(4) 0.5005(6) 0.3510(4) 0.067(3) Uani 1 1 d .
H52 H 1.0481 0.5313 0.3622 0.081 Uiso 1 1 calc R
C53 C 0.9707(5) 0.5226(6) 0.3208(5) 0.086(4) Uani 1 1 d .
H53 H 0.9708 0.5690 0.3100 0.104 Uiso 1 1 calc R
N36 N 0.8743(3) 0.2036(4) 0.0397(3) 0.0570(19) Uani 1 1 d .
C54 C 0.8868(4) 0.2716(5) 0.0364(4) 0.065(3) Uani 1 1 d .
H54 H 0.9203 0.2822 0.0315 0.078 Uiso 1 1 calc R
C55 C 0.8538(4) 0.3265(4) 0.0398(3) 0.060(2) Uani 1 1 d .
H55 H 0.8639 0.3737 0.0362 0.072 Uiso 1 1 calc R
C56 C 0.8078(4) 0.3134(5) 0.0480(4) 0.070(3) Uani 1 1 d .
H56 H 0.7847 0.3505 0.0512 0.084 Uiso 1 1 calc R
C57 C 0.7947(4) 0.2430(6) 0.0516(4) 0.076(3) Uani 1 1 d .
H57 H 0.7624 0.2312 0.0579 0.091 Uiso 1 1 calc R
C58 C 0.8274(4) 0.1921(4) 0.0463(3) 0.055(2) Uani 1 1 d .
H58 H 0.8162 0.1445 0.0474 0.066 Uiso 1 1 calc R
N37 N 0.6935(3) 0.2422(3) 0.1257(2) 0.0515(16) Uani 1 1 d .
C59 C 0.7209(4) 0.2921(4) 0.1540(3) 0.0509(19) Uani 1 1 d .
H59 H 0.7387 0.2798 0.1839 0.061 Uiso 1 1 calc R
C60 C 0.7246(4) 0.3601(5) 0.1420(3) 0.057(2) Uani 1 1 d .
H60 H 0.7432 0.3942 0.1637 0.069 Uiso 1 1 calc R
C61 C 0.7022(4) 0.3795(5) 0.0998(3) 0.062(2) Uani 1 1 d .
H61 H 0.7060 0.4264 0.0911 0.074 Uiso 1 1 calc R
C62 C 0.6738(4) 0.3296(5) 0.0699(3) 0.062(2) Uani 1 1 d .
H62 H 0.6568 0.3414 0.0398 0.075 Uiso 1 1 calc R
C63 C 0.6700(4) 0.2615(5) 0.0837(3) 0.057(2) Uani 1 1 d .
H63 H 0.6499 0.2272 0.0626 0.069 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 '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'
Na Na 0.0362 0.0249 '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'
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 Sm1 O1 74.84(13) . 7_665
O1 Sm1 N19 115.88(13) . 7_665
O1 Sm1 N19 73.23(13) 7_665 7_665
O1 Sm1 N13 73.02(13) . 7_665
O1 Sm1 N13 119.87(14) 7_665 7_665
N19 Sm1 N13 77.22(15) 7_665 7_665
O1 Sm1 N7 135.75(13) . .
O1 Sm1 N7 73.36(14) 7_665 .
N19 Sm1 N7 82.99(15) 7_665 .
N13 Sm1 N7 150.76(14) 7_665 .
O1 Sm1 N1 73.57(13) . .
O1 Sm1 N1 134.59(13) 7_665 .
N19 Sm1 N1 151.13(14) 7_665 .
N13 Sm1 N1 80.24(15) 7_665 .
N7 Sm1 N1 109.75(15) . .
O1 Sm1 N4 72.92(12) . .
O1 Sm1 N4 71.12(13) 7_665 .
N19 Sm1 N4 139.09(14) 7_665 .
N13 Sm1 N4 139.11(14) 7_665 .
N7 Sm1 N4 68.17(14) . .
N1 Sm1 N4 68.95(14) . .
O1 Sm1 N25 143.24(13) . .
O1 Sm1 N25 141.81(13) 7_665 .
N19 Sm1 N25 82.45(15) 7_665 .
N13 Sm1 N25 81.34(14) 7_665 .
N7 Sm1 N25 74.84(15) . .
N1 Sm1 N25 76.51(14) . .
N4 Sm1 N25 115.07(14) . .
O1 Sm2 N10 139.03(14) 7_665 .
O1 Sm2 N16 71.16(13) 7_665 .
N10 Sm2 N16 84.84(16) . .
O1 Sm2 N13 73.54(13) 7_665 .
N10 Sm2 N13 144.79(15) . .
N16 Sm2 N13 99.20(16) . .
O1 Sm2 N7 72.96(13) 7_665 .
N10 Sm2 N7 74.11(15) . .
N16 Sm2 N7 89.38(15) . .
N13 Sm2 N7 140.42(14) . .
O1 Sm2 N27 136.38(13) 7_665 .
N10 Sm2 N27 79.18(16) . .
N16 Sm2 N27 147.93(14) . .
N13 Sm2 N27 79.39(15) . .
N7 Sm2 N27 112.28(15) . .
O1 Sm2 N4 70.21(12) 7_665 .
N10 Sm2 N4 116.75(16) . .
N16 Sm2 N4 138.96(13) . .
N13 Sm2 N4 82.74(14) . .
N7 Sm2 N4 66.49(13) . .
N27 Sm2 N4 73.01(13) . .
O1 Sm2 N26 123.29(13) 7_665 .
N10 Sm2 N26 75.57(15) . .
N16 Sm2 N26 70.69(14) . .
N13 Sm2 N26 72.99(14) . .
N7 Sm2 N26 144.94(14) . .
N27 Sm2 N26 78.44(14) . .
N4 Sm2 N26 145.37(13) . .
O1 Sm3 N22 137.94(14) . .
O1 Sm3 N19 73.39(13) . .
N22 Sm3 N19 82.43(16) . .
O1 Sm3 N16 70.57(13) . 7_665
N22 Sm3 N16 150.84(15) . 7_665
N19 Sm3 N16 106.60(15) . 7_665
O1 Sm3 N1 74.61(13) . .
N22 Sm3 N1 103.60(16) . .
N19 Sm3 N1 137.07(14) . .
N16 Sm3 N1 88.66(15) 7_665 .
O1 Sm3 N29 118.79(14) . .
N22 Sm3 N29 83.33(16) . .
N19 Sm3 N29 71.12(14) . .
N16 Sm3 N29 74.04(14) 7_665 .
N1 Sm3 N29 151.17(14) . .
O1 Sm3 N28 138.61(14) . .
N22 Sm3 N28 77.90(17) . .
N19 Sm3 N28 144.34(14) . .
N16 Sm3 N28 79.33(15) 7_665 .
N1 Sm3 N28 77.00(15) . .
N29 Sm3 N28 77.24(15) . .
O1 Sm3 N4 68.34(12) . .
N22 Sm3 N4 72.79(14) . .
N19 Sm3 N4 76.13(13) . .
N16 Sm3 N4 135.95(13) 7_665 .
N1 Sm3 N4 65.84(13) . .
N29 Sm3 N4 141.56(13) . .
N28 Sm3 N4 124.40(14) . .
N33 Na1 N31 92.2(3) . .
N33 Na1 N30 178.4(3) . .
N31 Na1 N30 89.0(3) . .
N33 Na1 N32 84.8(3) . .
N31 Na1 N32 99.8(3) . .
N30 Na1 N32 93.9(3) . .
N33 Na1 N12 87.9(2) . .
N31 Na1 N12 169.2(3) . .
N30 Na1 N12 91.2(2) . .
N32 Na1 N12 90.9(2) . .
N33 Na1 N9 93.9(2) . .
N31 Na1 N9 89.4(2) . .
N30 Na1 N9 87.2(2) . .
N32 Na1 N9 170.7(2) . .
N12 Na1 N9 79.87(19) . .
Sm2 O1 Sm3 115.51(14) 7_665 .
Sm2 O1 Sm1 111.08(13) 7_665 .
Sm3 O1 Sm1 106.98(14) . .
Sm2 O1 Sm1 105.96(14) 7_665 7_665
Sm3 O1 Sm1 111.71(13) . 7_665
Sm1 O1 Sm1 105.16(13) . 7_665
N2 N1 Sm3 133.1(4) . .
N2 N1 Sm1 130.4(4) . .
Sm3 N1 Sm1 92.82(15) . .
N3 N2 N1 179.7(8) . .
N5 N4 Sm1 111.5(3) . .
N5 N4 Sm2 109.3(3) . .
Sm1 N4 Sm2 88.33(13) . .
N5 N4 Sm3 105.5(3) . .
Sm1 N4 Sm3 85.43(12) . .
Sm2 N4 Sm3 144.42(17) . .
N6 N5 N4 179.3(6) . .
N8 N7 Sm1 133.4(4) . .
N8 N7 Sm2 131.5(4) . .
Sm1 N7 Sm2 93.12(14) . .
N9 N8 N7 179.3(6) . .
N8 N9 Na1 131.4(4) . .
N11 N10 Sm2 133.1(4) . .
N10 N11 N12 178.5(6) . .
N11 N12 Na1 120.8(4) . .
N14 N13 Sm2 128.5(4) . .
N14 N13 Sm1 131.9(4) . 7_665
Sm2 N13 Sm1 99.33(15) . 7_665
N15 N14 N13 179.2(6) . .
N17 N16 Sm2 122.3(4) . .
N17 N16 Sm3 134.8(4) . 7_665
Sm2 N16 Sm3 102.71(15) . 7_665
N18 N17 N16 178.3(6) . .
N20 N19 Sm1 137.9(4) . 7_665
N20 N19 Sm3 119.4(4) . .
Sm1 N19 Sm3 100.74(15) 7_665 .
N21 N20 N19 179.7(7) . .
N23 N22 Sm3 168.9(5) . .
N24 N23 N22 179.4(7) . .
C5 N25 C1 116.7(5) . .
C5 N25 Sm1 118.3(4) . .
C1 N25 Sm1 124.9(4) . .
N25 C1 C2 122.9(6) . .
C3 C2 C1 120.0(6) . .
C2 C3 C4 118.5(6) . .
C5 C4 C3 118.4(6) . .
N25 C5 C4 123.5(6) . .
C10 N26 C6 116.8(5) . .
C10 N26 Sm2 122.9(4) . .
C6 N26 Sm2 119.9(4) . .
N26 C6 C7 122.9(6) . .
C6 C7 C8 119.2(7) . .
C9 C8 C7 117.9(6) . .
C8 C9 C10 119.6(6) . .
N26 C10 C9 123.5(6) . .
C11 N27 C15 116.9(5) . .
C11 N27 Sm2 119.0(4) . .
C15 N27 Sm2 123.9(4) . .
N27 C11 C12 123.5(6) . .
C13 C12 C11 118.9(6) . .
C12 C13 C14 118.5(6) . .
C15 C14 C13 118.4(6) . .
N27 C15 C14 123.8(6) . .
C16 N28 C20 115.9(6) . .
C16 N28 Sm3 121.3(4) . .
C20 N28 Sm3 122.7(4) . .
N28 C16 C17 124.1(7) . .
C16 C17 C18 118.1(7) . .
C19 C18 C17 119.2(6) . .
C18 C19 C20 118.3(7) . .
N28 C20 C19 124.4(7) . .
C21 N29 C25 115.9(5) . .
C21 N29 Sm3 120.5(4) . .
C25 N29 Sm3 123.2(4) . .
N29 C21 C22 124.6(6) . .
C21 C22 C23 118.0(6) . .
C24 C23 C22 119.0(6) . .
C23 C24 C25 118.6(6) . .
N29 C25 C24 123.9(6) . .
C26 N30 C30 116.1(7) . .
C26 N30 Na1 118.9(5) . .
C30 N30 Na1 125.0(5) . .
N30 C26 C27 123.7(7) . .
C26 C27 C28 118.7(8) . .
C29 C28 C27 119.2(8) . .
C28 C29 C30 118.4(7) . .
N30 C30 C29 123.8(8) . .
C35 N31 C31 116.7(8) . .
C35 N31 Na1 125.2(6) . .
C31 N31 Na1 115.4(5) . .
N31 C31 C32 122.3(8) . .
C33 C32 C31 119.0(9) . .
C34 C33 C32 118.0(8) . .
C33 C34 C35 120.2(9) . .
N31 C35 C34 123.8(10) . .
C36 N32 C40 118.9(9) . .
C36 N32 Na1 125.7(7) . .
C40 N32 Na1 115.1(6) . .
N32 C36 C37 123.5(12) . .
C36 C37 C38 118.5(12) . .
C39 C38 C37 120.3(11) . .
C38 C39 C40 115.4(12) . .
N32 C40 C39 123.4(11) . .
C45 N33 C41 116.6(8) . .
C45 N33 Na1 117.8(5) . .
C41 N33 Na1 125.6(7) . .
N33 C41 C42 123.4(10) . .
C43 C42 C41 118.8(9) . .
C42 C43 C44 118.8(9) . .
C45 C44 C43 118.9(9) . .
N33 C45 C44 123.5(8) . .
C46 N34 C46 117.4(15) . 2_755
N34 C46 C47 123.8(12) . .
C46 C47 C48 118.0(12) . .
C47 C48 C47 118.8(17) . 2_755
C53 N35 C49 116.0(10) . .
N35 C49 C50 123.0(10) . .
C51 C50 C49 117.0(10) . .
C52 C51 C50 117.9(10) . .
C53 C52 C51 121.2(10) . .
C52 C53 N35 124.7(11) . .
C58 N36 C54 115.6(7) . .
N36 C54 C55 123.5(8) . .
C56 C55 C54 119.6(8) . .
C55 C56 C57 117.2(9) . .
C58 C57 C56 120.1(9) . .
N36 C58 C57 124.0(8) . .
C59 N37 C63 116.6(7) . .
N37 C59 C60 123.0(9) . .
C61 C60 C59 120.8(9) . .
C60 C61 C62 117.6(9) . .
C61 C62 C63 119.5(9) . .
N37 C63 C62 122.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.305(3) .
Sm1 O1 2.316(3) 7_665
Sm1 N19 2.478(4) 7_665
Sm1 N13 2.490(4) 7_665
Sm1 N7 2.510(4) .
Sm1 N1 2.580(4) .
Sm1 N4 2.603(4) .
Sm1 N25 2.655(5) .
Sm2 O1 2.288(3) 7_665
Sm2 N10 2.435(5) .
Sm2 N16 2.474(4) .
Sm2 N13 2.478(4) .
Sm2 N7 2.553(5) .
Sm2 N27 2.649(5) .
Sm2 N4 2.672(4) .
Sm2 N26 2.684(4) .
Sm3 O1 2.301(3) .
Sm3 N22 2.371(5) .
Sm3 N19 2.483(4) .
Sm3 N16 2.496(4) 7_665
Sm3 N1 2.530(4) .
Sm3 N29 2.611(5) .
Sm3 N28 2.666(5) .
Sm3 N4 2.847(4) .
Na1 N33 2.443(8) .
Na1 N31 2.449(7) .
Na1 N30 2.470(7) .
Na1 N32 2.485(8) .
Na1 N12 2.501(6) .
Na1 N9 2.601(6) .
O1 Sm2 2.288(3) 7_665
O1 Sm1 2.316(3) 7_665
N1 N2 1.169(6) .
N2 N3 1.160(7) .
N4 N5 1.212(6) .
N5 N6 1.110(7) .
N7 N8 1.205(6) .
N8 N9 1.139(6) .
N10 N11 1.171(7) .
N11 N12 1.173(7) .
N13 N14 1.192(6) .
N13 Sm1 2.490(4) 7_665
N14 N15 1.160(6) .
N16 N17 1.211(6) .
N16 Sm3 2.496(4) 7_665
N17 N18 1.141(7) .
N19 N20 1.212(6) .
N19 Sm1 2.478(4) 7_665
N20 N21 1.147(7) .
N22 N23 1.174(7) .
N23 N24 1.158(7) .
N25 C5 1.336(8) .
N25 C1 1.342(7) .
C1 C2 1.379(8) .
C2 C3 1.351(10) .
C3 C4 1.389(10) .
C4 C5 1.386(9) .
N26 C10 1.337(7) .
N26 C6 1.342(8) .
C6 C7 1.389(8) .
C7 C8 1.394(10) .
C8 C9 1.362(11) .
C9 C10 1.388(8) .
N27 C11 1.326(8) .
N27 C15 1.343(7) .
C11 C12 1.383(8) .
C12 C13 1.379(10) .
C13 C14 1.382(10) .
C14 C15 1.377(8) .
N28 C16 1.335(8) .
N28 C20 1.340(8) .
C16 C17 1.377(9) .
C17 C18 1.389(11) .
C18 C19 1.364(11) .
C19 C20 1.379(9) .
N29 C21 1.334(8) .
N29 C25 1.339(8) .
C21 C22 1.374(8) .
C22 C23 1.384(10) .
C23 C24 1.369(10) .
C24 C25 1.380(8) .
N30 C26 1.334(9) .
N30 C30 1.339(10) .
C26 C27 1.364(11) .
C27 C28 1.369(11) .
C28 C29 1.358(12) .
C29 C30 1.372(12) .
N31 C35 1.314(10) .
N31 C31 1.318(11) .
C31 C32 1.373(12) .
C32 C33 1.369(14) .
C33 C34 1.323(15) .
C34 C35 1.344(12) .
N32 C36 1.307(11) .
N32 C40 1.309(13) .
C36 C37 1.330(14) .
C37 C38 1.382(18) .
C38 C39 1.378(18) .
C39 C40 1.394(15) .
N33 C45 1.306(11) .
N33 C41 1.347(10) .
C41 C42 1.356(13) .
C42 C43 1.348(14) .
C43 C44 1.369(12) .
C44 C45 1.363(12) .
N34 C46 1.304(14) .
N34 C46 1.304(14) 2_755
C46 C47 1.356(17) .
C47 C48 1.365(15) .
C48 C47 1.365(15) 2_755
N35 C53 1.322(14) .
N35 C49 1.324(14) .
C49 C50 1.398(16) .
C50 C51 1.369(15) .
C51 C52 1.356(15) .
C52 C53 1.287(15) .
N36 C58 1.314(11) .
N36 C54 1.341(11) .
C54 C55 1.367(12) .
C55 C56 1.325(13) .
C56 C57 1.391(14) .
C57 C58 1.328(13) .
N37 C59 1.328(11) .
N37 C63 1.337(11) .
C59 C60 1.359(11) .
C60 C61 1.344(13) .
C61 C62 1.363(14) .
C62 C63 1.383(13) .
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
N22 Sm3 O1 Sm2 170.9(2) . 7_665
N19 Sm3 O1 Sm2 113.27(18) . 7_665
N16 Sm3 O1 Sm2 -1.64(15) 7_665 7_665
N1 Sm3 O1 Sm2 -95.74(17) . 7_665
N29 Sm3 O1 Sm2 56.6(2) . 7_665
N28 Sm3 O1 Sm2 -47.4(3) . 7_665
N4 Sm3 O1 Sm2 -165.40(19) . 7_665
N22 Sm3 O1 Sm1 -64.9(3) . .
N19 Sm3 O1 Sm1 -122.50(16) . .
N16 Sm3 O1 Sm1 122.59(17) 7_665 .
N1 Sm3 O1 Sm1 28.49(14) . .
N29 Sm3 O1 Sm1 -179.19(13) . .
N28 Sm3 O1 Sm1 76.8(2) . .
N4 Sm3 O1 Sm1 -41.17(13) . .
N22 Sm3 O1 Sm1 49.7(3) . 7_665
N19 Sm3 O1 Sm1 -7.92(14) . 7_665
N16 Sm3 O1 Sm1 -122.83(18) 7_665 7_665
N1 Sm3 O1 Sm1 143.07(17) . 7_665
N29 Sm3 O1 Sm1 -64.61(18) . 7_665
N28 Sm3 O1 Sm1 -168.64(16) . 7_665
N4 Sm3 O1 Sm1 73.41(15) . 7_665
O1 Sm1 O1 Sm2 -114.19(19) 7_665 7_665
N19 Sm1 O1 Sm2 -51.81(19) 7_665 7_665
N13 Sm1 O1 Sm2 14.29(15) 7_665 7_665
N7 Sm1 O1 Sm2 -159.49(17) . 7_665
N1 Sm1 O1 Sm2 98.85(16) . 7_665
N4 Sm1 O1 Sm2 171.33(18) . 7_665
N25 Sm1 O1 Sm2 62.1(3) . 7_665
O1 Sm1 O1 Sm3 118.91(18) 7_665 .
N19 Sm1 O1 Sm3 -178.71(13) 7_665 .
N13 Sm1 O1 Sm3 -112.61(17) 7_665 .
N7 Sm1 O1 Sm3 73.6(2) . .
N1 Sm1 O1 Sm3 -28.05(14) . .
N4 Sm1 O1 Sm3 44.43(14) . .
N25 Sm1 O1 Sm3 -64.8(3) . .
O1 Sm1 O1 Sm1 0.0 7_665 7_665
N19 Sm1 O1 Sm1 62.38(17) 7_665 7_665
N13 Sm1 O1 Sm1 128.48(17) 7_665 7_665
N7 Sm1 O1 Sm1 -45.3(2) . 7_665
N1 Sm1 O1 Sm1 -146.96(16) . 7_665
N4 Sm1 O1 Sm1 -74.48(14) . 7_665
N25 Sm1 O1 Sm1 176.29(18) . 7_665
O1 Sm3 N1 N2 135.1(6) . .
N22 Sm3 N1 N2 -88.4(6) . .
N19 Sm3 N1 N2 178.1(5) . .
N16 Sm3 N1 N2 64.9(6) 7_665 .
N29 Sm3 N1 N2 12.7(7) . .
N28 Sm3 N1 N2 -14.5(5) . .
N4 Sm3 N1 N2 -152.1(6) . .
O1 Sm3 N1 Sm1 -24.08(12) . .
N22 Sm3 N1 Sm1 112.45(16) . .
N19 Sm3 N1 Sm1 18.9(3) . .
N16 Sm3 N1 Sm1 -94.29(15) 7_665 .
N29 Sm3 N1 Sm1 -146.5(3) . .
N28 Sm3 N1 Sm1 -173.64(17) . .
N4 Sm3 N1 Sm1 48.70(12) . .
O1 Sm1 N1 N2 -135.9(5) . .
O1 Sm1 N1 N2 176.5(5) 7_665 .
N19 Sm1 N1 N2 -21.8(7) 7_665 .
N13 Sm1 N1 N2 -60.9(5) 7_665 .
N7 Sm1 N1 N2 90.7(5) . .
N4 Sm1 N1 N2 146.5(5) . .
N25 Sm1 N1 N2 22.5(5) . .
O1 Sm1 N1 Sm3 24.17(12) . .
O1 Sm1 N1 Sm3 -23.5(2) 7_665 .
N19 Sm1 N1 Sm3 138.2(3) 7_665 .
N13 Sm1 N1 Sm3 99.21(15) 7_665 .
N7 Sm1 N1 Sm3 -109.27(15) . .
N4 Sm1 N1 Sm3 -53.44(14) . .
N25 Sm1 N1 Sm3 -177.44(17) . .
Sm3 N1 N2 N3 -100(100) . .
Sm1 N1 N2 N3 53(100) . .
O1 Sm1 N4 N5 -137.8(4) . .
O1 Sm1 N4 N5 142.8(4) 7_665 .
N19 Sm1 N4 N5 112.2(4) 7_665 .
N13 Sm1 N4 N5 -103.0(4) 7_665 .
N7 Sm1 N4 N5 63.7(3) . .
N1 Sm1 N4 N5 -59.3(3) . .
N25 Sm1 N4 N5 3.6(4) . .
O1 Sm1 N4 Sm2 112.07(14) . .
O1 Sm1 N4 Sm2 32.68(11) 7_665 .
N19 Sm1 N4 Sm2 2.0(3) 7_665 .
N13 Sm1 N4 Sm2 146.82(18) 7_665 .
N7 Sm1 N4 Sm2 -46.43(14) . .
N1 Sm1 N4 Sm2 -169.40(17) . .
N25 Sm1 N4 Sm2 -106.53(14) . .
O1 Sm1 N4 Sm3 -32.87(10) . .
O1 Sm1 N4 Sm3 -112.26(13) 7_665 .
N19 Sm1 N4 Sm3 -142.91(17) 7_665 .
N13 Sm1 N4 Sm3 1.9(3) 7_665 .
N7 Sm1 N4 Sm3 168.63(17) . .
N1 Sm1 N4 Sm3 45.66(12) . .
N25 Sm1 N4 Sm3 108.53(13) . .
O1 Sm2 N4 N5 -145.6(3) 7_665 .
N10 Sm2 N4 N5 -9.8(4) . .
N16 Sm2 N4 N5 -124.9(3) . .
N13 Sm2 N4 N5 139.4(3) . .
N7 Sm2 N4 N5 -66.1(3) . .
N27 Sm2 N4 N5 58.3(3) . .
N26 Sm2 N4 N5 94.1(4) . .
O1 Sm2 N4 Sm1 -33.32(11) 7_665 .
N10 Sm2 N4 Sm1 102.50(16) . .
N16 Sm2 N4 Sm1 -12.7(3) . .
N13 Sm2 N4 Sm1 -108.38(14) . .
N7 Sm2 N4 Sm1 46.13(13) . .
N27 Sm2 N4 Sm1 170.55(17) . .
N26 Sm2 N4 Sm1 -153.68(19) . .
O1 Sm2 N4 Sm3 46.4(3) 7_665 .
N10 Sm2 N4 Sm3 -177.7(3) . .
N16 Sm2 N4 Sm3 67.1(4) . .
N13 Sm2 N4 Sm3 -28.6(3) . .
N7 Sm2 N4 Sm3 125.9(3) . .
N27 Sm2 N4 Sm3 -109.7(3) . .
N26 Sm2 N4 Sm3 -73.9(4) . .
O1 Sm3 N4 N5 145.1(3) . .
N22 Sm3 N4 N5 -51.3(3) . .
N19 Sm3 N4 N5 -137.5(3) . .
N16 Sm3 N4 N5 122.8(3) 7_665 .
N1 Sm3 N4 N5 62.8(3) . .
N29 Sm3 N4 N5 -105.4(4) . .
N28 Sm3 N4 N5 10.1(4) . .
O1 Sm3 N4 Sm1 34.00(11) . .
N22 Sm3 N4 Sm1 -162.39(18) . .
N19 Sm3 N4 Sm1 111.37(14) . .
N16 Sm3 N4 Sm1 11.7(2) 7_665 .
N1 Sm3 N4 Sm1 -48.25(13) . .
N29 Sm3 N4 Sm1 143.46(19) . .
N28 Sm3 N4 Sm1 -100.94(17) . .
O1 Sm3 N4 Sm2 -46.7(3) . .
N22 Sm3 N4 Sm2 116.9(3) . .
N19 Sm3 N4 Sm2 30.7(3) . .
N16 Sm3 N4 Sm2 -69.0(3) 7_665 .
N1 Sm3 N4 Sm2 -128.9(3) . .
N29 Sm3 N4 Sm2 62.8(4) . .
N28 Sm3 N4 Sm2 178.4(2) . .
Sm1 N4 N5 N6 18(59) . .
Sm2 N4 N5 N6 114(59) . .
Sm3 N4 N5 N6 -73(59) . .
O1 Sm1 N7 N8 -176.0(5) . .
O1 Sm1 N7 N8 138.2(6) 7_665 .
N19 Sm1 N7 N8 63.7(5) 7_665 .
N13 Sm1 N7 N8 16.2(7) 7_665 .
N1 Sm1 N7 N8 -89.6(5) . .
N4 Sm1 N7 N8 -145.9(6) . .
N25 Sm1 N7 N8 -20.3(5) . .
O1 Sm1 N7 Sm2 19.2(3) . .
O1 Sm1 N7 Sm2 -26.48(12) 7_665 .
N19 Sm1 N7 Sm2 -101.02(16) 7_665 .
N13 Sm1 N7 Sm2 -148.5(3) 7_665 .
N1 Sm1 N7 Sm2 105.68(16) . .
N4 Sm1 N7 Sm2 49.39(14) . .
N25 Sm1 N7 Sm2 174.94(18) . .
O1 Sm2 N7 N8 -138.3(5) 7_665 .
N10 Sm2 N7 N8 17.0(5) . .
N16 Sm2 N7 N8 -67.8(5) . .
N13 Sm2 N7 N8 -171.6(4) . .
N27 Sm2 N7 N8 87.8(5) . .
N4 Sm2 N7 N8 146.3(6) . .
N26 Sm2 N7 N8 -14.1(7) . .
O1 Sm2 N7 Sm1 26.88(12) 7_665 .
N10 Sm2 N7 Sm1 -177.84(19) . .
N16 Sm2 N7 Sm1 97.35(15) . .
N13 Sm2 N7 Sm1 -6.4(3) . .
N27 Sm2 N7 Sm1 -106.96(16) . .
N4 Sm2 N7 Sm1 -48.47(13) . .
N26 Sm2 N7 Sm1 151.11(19) . .
Sm1 N7 N8 N9 -24(68) . .
Sm2 N7 N8 N9 135(67) . .
N7 N8 N9 Na1 167(100) . .
N33 Na1 N9 N8 104.2(6) . .
N31 Na1 N9 N8 -163.7(6) . .
N30 Na1 N9 N8 -74.6(6) . .
N32 Na1 N9 N8 22(2) . .
N12 Na1 N9 N8 17.1(6) . .
O1 Sm2 N10 N11 86.7(6) 7_665 .
N16 Sm2 N10 N11 139.9(5) . .
N13 Sm2 N10 N11 -121.4(5) . .
N7 Sm2 N10 N11 49.1(5) . .
N27 Sm2 N10 N11 -68.0(5) . .
N4 Sm2 N10 N11 -3.4(6) . .
N26 Sm2 N10 N11 -148.7(6) . .
Sm2 N10 N11 N12 174(100) . .
N10 N11 N12 Na1 89(22) . .
N33 Na1 N12 N11 -61.0(6) . .
N31 Na1 N12 N11 29.4(18) . .
N30 Na1 N12 N11 120.2(5) . .
N32 Na1 N12 N11 -145.8(6) . .
N9 Na1 N12 N11 33.3(5) . .
O1 Sm2 N13 N14 172.9(5) 7_665 .
N10 Sm2 N13 N14 11.7(7) . .
N16 Sm2 N13 N14 105.8(5) . .
N7 Sm2 N13 N14 -154.0(4) . .
N27 Sm2 N13 N14 -41.7(5) . .
N4 Sm2 N13 N14 -115.7(5) . .
N26 Sm2 N13 N14 39.3(5) . .
O1 Sm2 N13 Sm1 -12.51(13) 7_665 7_665
N10 Sm2 N13 Sm1 -173.7(2) . 7_665
N16 Sm2 N13 Sm1 -79.62(17) . 7_665
N7 Sm2 N13 Sm1 20.7(3) . 7_665
N27 Sm2 N13 Sm1 132.92(18) . 7_665
N4 Sm2 N13 Sm1 58.93(15) . 7_665
N26 Sm2 N13 Sm1 -146.05(19) . 7_665
Sm2 N13 N14 N15 -56(43) . .
Sm1 N13 N14 N15 131(43) 7_665 .
O1 Sm2 N16 N17 177.2(5) 7_665 .
N10 Sm2 N16 N17 31.0(5) . .
N13 Sm2 N16 N17 -113.8(5) . .
N7 Sm2 N16 N17 105.1(5) . .
N27 Sm2 N16 N17 -29.1(6) . .
N4 Sm2 N16 N17 156.7(4) . .
N26 Sm2 N16 N17 -45.5(4) . .
O1 Sm2 N16 Sm3 1.41(13) 7_665 7_665
N10 Sm2 N16 Sm3 -144.88(18) . 7_665
N13 Sm2 N16 Sm3 70.39(17) . 7_665
N7 Sm2 N16 Sm3 -70.78(17) . 7_665
N27 Sm2 N16 Sm3 155.1(2) . 7_665
N4 Sm2 N16 Sm3 -19.1(3) . 7_665
N26 Sm2 N16 Sm3 138.6(2) . 7_665
Sm2 N16 N17 N18 20(26) . .
Sm3 N16 N17 N18 -166(100) 7_665 .
O1 Sm3 N19 N20 173.6(4) . .
N22 Sm3 N19 N20 28.4(4) . .
N16 Sm3 N19 N20 -123.2(4) 7_665 .
N1 Sm3 N19 N20 130.3(4) . .
N29 Sm3 N19 N20 -57.1(4) . .
N28 Sm3 N19 N20 -28.4(6) . .
N4 Sm3 N19 N20 102.5(4) . .
O1 Sm3 N19 Sm1 6.99(13) . 7_665
N22 Sm3 N19 Sm1 -138.21(18) . 7_665
N16 Sm3 N19 Sm1 70.18(17) 7_665 7_665
N1 Sm3 N19 Sm1 -36.4(3) . 7_665
N29 Sm3 N19 Sm1 136.28(19) . 7_665
N28 Sm3 N19 Sm1 165.01(19) . 7_665
N4 Sm3 N19 Sm1 -64.16(14) . 7_665
Sm1 N19 N20 N21 -81(100) 7_665 .
Sm3 N19 N20 N21 118(100) . .
O1 Sm3 N22 N23 69(2) . .
N19 Sm3 N22 N23 123(2) . .
N16 Sm3 N22 N23 -126(2) 7_665 .
N1 Sm3 N22 N23 -13(2) . .
N29 Sm3 N22 N23 -165(2) . .
N28 Sm3 N22 N23 -87(2) . .
N4 Sm3 N22 N23 46(2) . .
Sm3 N22 N23 N24 171(100) . .
O1 Sm1 N25 C5 87.3(4) . .
O1 Sm1 N25 C5 -98.5(4) 7_665 .
N19 Sm1 N25 C5 -148.7(4) 7_665 .
N13 Sm1 N25 C5 133.1(4) 7_665 .
N7 Sm1 N25 C5 -64.0(4) . .
N1 Sm1 N25 C5 51.2(4) . .
N4 Sm1 N25 C5 -7.5(4) . .
O1 Sm1 N25 C1 -96.2(5) . .
O1 Sm1 N25 C1 78.0(5) 7_665 .
N19 Sm1 N25 C1 27.8(4) 7_665 .
N13 Sm1 N25 C1 -50.4(4) 7_665 .
N7 Sm1 N25 C1 112.5(5) . .
N1 Sm1 N25 C1 -132.4(5) . .
N4 Sm1 N25 C1 169.0(4) . .
C5 N25 C1 C2 -0.9(9) . .
Sm1 N25 C1 C2 -177.4(4) . .
N25 C1 C2 C3 -0.4(10) . .
C1 C2 C3 C4 1.7(10) . .
C2 C3 C4 C5 -1.8(10) . .
C1 N25 C5 C4 0.8(9) . .
Sm1 N25 C5 C4 177.6(5) . .
C3 C4 C5 N25 0.5(10) . .
O1 Sm2 N26 C10 161.4(4) 7_665 .
N10 Sm2 N26 C10 21.6(4) . .
N16 Sm2 N26 C10 111.2(5) . .
N13 Sm2 N26 C10 -142.3(5) . .
N7 Sm2 N26 C10 52.4(5) . .
N27 Sm2 N26 C10 -60.0(4) . .
N4 Sm2 N26 C10 -94.8(5) . .
O1 Sm2 N26 C6 -10.6(4) 7_665 .
N10 Sm2 N26 C6 -150.4(4) . .
N16 Sm2 N26 C6 -60.9(4) . .
N13 Sm2 N26 C6 45.6(4) . .
N7 Sm2 N26 C6 -119.6(4) . .
N27 Sm2 N26 C6 127.9(4) . .
N4 Sm2 N26 C6 93.2(4) . .
C10 N26 C6 C7 -1.3(8) . .
Sm2 N26 C6 C7 171.2(4) . .
N26 C6 C7 C8 0.6(9) . .
C6 C7 C8 C9 0.2(10) . .
C7 C8 C9 C10 -0.3(10) . .
C6 N26 C10 C9 1.2(9) . .
Sm2 N26 C10 C9 -171.1(5) . .
C8 C9 C10 N26 -0.4(10) . .
O1 Sm2 N27 C11 20.6(5) 7_665 .
N10 Sm2 N27 C11 176.6(5) . .
N16 Sm2 N27 C11 -121.9(4) . .
N13 Sm2 N27 C11 -31.5(4) . .
N7 Sm2 N27 C11 108.9(4) . .
N4 Sm2 N27 C11 54.1(4) . .
N26 Sm2 N27 C11 -106.1(5) . .
O1 Sm2 N27 C15 -166.1(4) 7_665 .
N10 Sm2 N27 C15 -10.1(5) . .
N16 Sm2 N27 C15 51.4(6) . .
N13 Sm2 N27 C15 141.8(5) . .
N7 Sm2 N27 C15 -77.8(5) . .
N4 Sm2 N27 C15 -132.6(5) . .
N26 Sm2 N27 C15 67.2(5) . .
C15 N27 C11 C12 -3.1(9) . .
Sm2 N27 C11 C12 170.7(5) . .
N27 C11 C12 C13 2.0(10) . .
C11 C12 C13 C14 -0.3(10) . .
C12 C13 C14 C15 0.0(11) . .
C11 N27 C15 C14 2.8(10) . .
Sm2 N27 C15 C14 -170.7(5) . .
C13 C14 C15 N27 -1.3(11) . .
O1 Sm3 N28 C16 13.1(5) . .
N22 Sm3 N28 C16 168.0(5) . .
N19 Sm3 N28 C16 -134.0(4) . .
N16 Sm3 N28 C16 -30.4(4) 7_665 .
N1 Sm3 N28 C16 60.7(4) . .
N29 Sm3 N28 C16 -106.2(4) . .
N4 Sm3 N28 C16 108.9(4) . .
O1 Sm3 N28 C20 -167.6(4) . .
N22 Sm3 N28 C20 -12.7(5) . .
N19 Sm3 N28 C20 45.3(6) . .
N16 Sm3 N28 C20 148.9(5) 7_665 .
N1 Sm3 N28 C20 -120.0(5) . .
N29 Sm3 N28 C20 73.1(5) . .
N4 Sm3 N28 C20 -71.8(5) . .
C20 N28 C16 C17 -1.3(9) . .
Sm3 N28 C16 C17 178.1(5) . .
N28 C16 C17 C18 1.7(10) . .
C16 C17 C18 C19 -1.6(10) . .
C17 C18 C19 C20 1.2(11) . .
C16 N28 C20 C19 0.9(9) . .
Sm3 N28 C20 C19 -178.5(5) . .
C18 C19 C20 N28 -0.9(11) . .
O1 Sm3 N29 C21 -14.7(5) . .
N22 Sm3 N29 C21 -156.8(4) . .
N19 Sm3 N29 C21 -72.5(4) . .
N16 Sm3 N29 C21 41.8(4) 7_665 .
N1 Sm3 N29 C21 97.0(5) . .
N28 Sm3 N29 C21 124.2(4) . .
N4 Sm3 N29 C21 -105.6(4) . .
O1 Sm3 N29 C25 157.0(5) . .
N22 Sm3 N29 C25 14.9(5) . .
N19 Sm3 N29 C25 99.2(5) . .
N16 Sm3 N29 C25 -146.5(5) 7_665 .
N1 Sm3 N29 C25 -91.3(6) . .
N28 Sm3 N29 C25 -64.1(5) . .
N4 Sm3 N29 C25 66.1(6) . .
C25 N29 C21 C22 0.9(9) . .
Sm3 N29 C21 C22 173.2(5) . .
N29 C21 C22 C23 0.8(10) . .
C21 C22 C23 C24 -1.3(10) . .
C22 C23 C24 C25 0.1(11) . .
C21 N29 C25 C24 -2.2(10) . .
Sm3 N29 C25 C24 -174.3(5) . .
C23 C24 C25 N29 1.7(11) . .
N33 Na1 N30 C26 -75(10) . .
N31 Na1 N30 C26 146.0(6) . .
N32 Na1 N30 C26 -114.2(6) . .
N12 Na1 N30 C26 -23.2(6) . .
N9 Na1 N30 C26 56.6(6) . .
N33 Na1 N30 C30 105(10) . .
N31 Na1 N30 C30 -33.9(7) . .
N32 Na1 N30 C30 65.9(7) . .
N12 Na1 N30 C30 156.8(6) . .
N9 Na1 N30 C30 -123.4(6) . .
C30 N30 C26 C27 -0.6(11) . .
Na1 N30 C26 C27 179.5(6) . .
N30 C26 C27 C28 1.1(12) . .
C26 C27 C28 C29 -0.6(12) . .
C27 C28 C29 C30 -0.2(12) . .
C26 N30 C30 C29 -0.3(12) . .
Na1 N30 C30 C29 179.7(6) . .
C28 C29 C30 N30 0.7(13) . .
N33 Na1 N31 C35 -62.3(9) . .
N30 Na1 N31 C35 116.7(9) . .
N32 Na1 N31 C35 22.9(9) . .
N12 Na1 N31 C35 -152.3(13) . .
N9 Na1 N31 C35 -156.1(9) . .
N33 Na1 N31 C31 137.2(8) . .
N30 Na1 N31 C31 -43.8(8) . .
N32 Na1 N31 C31 -137.6(8) . .
N12 Na1 N31 C31 47.2(19) . .
N9 Na1 N31 C31 43.4(8) . .
C35 N31 C31 C32 -0.3(16) . .
Na1 N31 C31 C32 161.9(8) . .
N31 C31 C32 C33 0.9(16) . .
C31 C32 C33 C34 -0.7(15) . .
C32 C33 C34 C35 0.1(16) . .
C31 N31 C35 C34 -0.4(16) . .
Na1 N31 C35 C34 -160.7(9) . .
C33 C34 C35 N31 0.5(18) . .
N33 Na1 N32 C36 105.2(9) . .
N31 Na1 N32 C36 13.8(9) . .
N30 Na1 N32 C36 -75.8(9) . .
N12 Na1 N32 C36 -167.1(8) . .
N9 Na1 N32 C36 -172.4(14) . .
N33 Na1 N32 C40 -69.1(10) . .
N31 Na1 N32 C40 -160.4(9) . .
N30 Na1 N32 C40 109.9(9) . .
N12 Na1 N32 C40 18.6(10) . .
N9 Na1 N32 C40 13(2) . .
C40 N32 C36 C37 -0.7(18) . .
Na1 N32 C36 C37 -174.8(9) . .
N32 C36 C37 C38 1(2) . .
C36 C37 C38 C39 0(2) . .
C37 C38 C39 C40 -1(2) . .
C36 N32 C40 C39 0(2) . .
Na1 N32 C40 C39 174.2(12) . .
C38 C39 C40 N32 1(2) . .
N31 Na1 N33 C45 -121.9(7) . .
N30 Na1 N33 C45 99(10) . .
N32 Na1 N33 C45 138.4(7) . .
N12 Na1 N33 C45 47.4(7) . .
N9 Na1 N33 C45 -32.3(7) . .
N31 Na1 N33 C41 59.8(8) . .
N30 Na1 N33 C41 -79(10) . .
N32 Na1 N33 C41 -39.9(8) . .
N12 Na1 N33 C41 -131.0(8) . .
N9 Na1 N33 C41 149.3(8) . .
C45 N33 C41 C42 0.4(15) . .
Na1 N33 C41 C42 178.8(8) . .
N33 C41 C42 C43 -2.1(17) . .
C41 C42 C43 C44 1.5(16) . .
C42 C43 C44 C45 0.7(14) . .
C41 N33 C45 C44 2.0(13) . .
Na1 N33 C45 C44 -176.6(7) . .
C43 C44 C45 N33 -2.5(14) . .
C46 N34 C46 C47 -1.9(7) 2_755 .
N34 C46 C47 C48 3.6(14) . .
C46 C47 C48 C47 -1.7(7) . 2_755
C53 N35 C49 C50 1.1(19) . .
N35 C49 C50 C51 1.2(18) . .
C49 C50 C51 C52 -1.9(16) . .
C50 C51 C52 C53 0.3(17) . .
C51 C52 C53 N35 2(2) . .
C49 N35 C53 C52 -3(2) . .
C58 N36 C54 C55 0.2(16) . .
N36 C54 C55 C56 2.1(17) . .
C54 C55 C56 C57 -1.6(17) . .
C55 C56 C57 C58 -1.0(18) . .
C54 N36 C58 C57 -3.0(16) . .
C56 C57 C58 N36 3.5(18) . .
C63 N37 C59 C60 1.2(13) . .
N37 C59 C60 C61 -2.8(14) . .
C59 C60 C61 C62 2.7(13) . .
C60 C61 C62 C63 -1.2(14) . .
C59 N37 C63 C62 0.4(13) . .
C61 C62 C63 N37 -0.4(14) . .
