#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:31:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178815 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/69/4106988.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_4106988
loop_
_publ_author_name
'Hua Yang'
'Hongxiao Jin'
'Bo Hong'
'Ziyang Liu'
'Christine M. Beavers'
'Hongyu Zhen'
'Zhimin Wang'
'Brandon Q. Mercado'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
 Large Endohedral Fullerenes Containing Two Metal Ions, Sm2@D2(35)-C88,
 Sm2@C1(21)-C90, and Sm2@D3(85)-C92, and Their Relationship to Endohedral
 Fullerenes Containing Two Gadolinium Ions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16911
_journal_page_last               16919
_journal_paper_doi               10.1021/ja206244w
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C92 Sm2, C36 H44 N4 Ni, 2(C6 H5 Cl)'
_chemical_formula_sum            'C140 H54 Cl2 N4 Ni Sm2'
_chemical_formula_weight         2222.18
_chemical_name_common            'Sm2@C92.NiOEP.2chlorobenzene D3(No. 85)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 97.638(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5870(9)
_cell_length_b                   14.9402(6)
_cell_length_c                   21.3995(7)
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.6
_cell_measurement_theta_min      8.9
_cell_volume                     8107.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'Apex2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Beamline 11.3.1, ALS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            77139
_diffrn_reflns_theta_full        37.95
_diffrn_reflns_theta_max         37.95
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       plate
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         17327
_refine_ls_number_restraints     900
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+13.2547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                13411
_reflns_number_total             17327
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja206244w_si_003.cif
_cod_data_source_block           mn1801
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4106988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.697331(13) 0.4891(2) 0.296519(14) 0.0386(5) Uani 0.38 1 d PU . .
Sm2 Sm 0.66981(2) 0.51451(11) 0.079514(14) 0.0575(4) Uani 0.38 1 d PU . .
Sm3 Sm 0.65754(15) 0.4097(2) 0.10348(16) 0.0707(8) Uani 0.06 1 d PU . .
Sm4 Sm 0.73144(17) 0.5000 0.29363(12) 0.0929(9) Uani 0.12 2 d SPU . .
Sm5 Sm 0.7006(2) 0.4349(3) 0.28270(19) 0.0672(13) Uani 0.05 1 d PU . .
Sm6 Sm 0.7071(7) 0.5000 0.0897(4) 0.128(5) Uani 0.04 2 d SPU . .
Sm7 Sm 0.6352(6) 0.4815(6) 0.0990(4) 0.082(4) Uani 0.02 1 d PU . .
Sm8 Sm 0.6673(9) 0.447(2) 0.2838(13) 0.118(7) Uani 0.02 1 d PU . .
Sm9 Sm 0.6745(6) 0.4003(12) 0.2635(7) 0.066(4) Uani 0.02 1 d PU . .
C1 C 0.7301(2) 0.5262(3) 0.4120(2) 0.0474(12) Uani 0.50 1 d PU . -1
C2 C 0.7670(2) 0.4583(4) 0.3988(2) 0.0481(11) Uani 0.50 1 d PU . -1
C3 C 0.7487(5) 0.3692(9) 0.3777(4) 0.0426(18) Uani 0.50 1 d PU . -1
C4 C 0.6950(3) 0.3368(9) 0.3719(4) 0.0357(15) Uani 0.50 1 d PU . -1
C5 C 0.6593(2) 0.4110(3) 0.3875(2) 0.0373(9) Uani 0.50 1 d PU . -1
C6 C 0.67550(18) 0.4965(10) 0.40702(19) 0.0450(12) Uani 0.50 1 d PU . -1
C7 C 0.6342(3) 0.5601(4) 0.3797(2) 0.0421(10) Uani 0.50 1 d PU . -1
C8 C 0.6437(2) 0.6476(3) 0.3593(2) 0.0433(10) Uani 0.50 1 d PU . -1
C9 C 0.6985(7) 0.6694(13) 0.3651(8) 0.084(5) Uani 0.50 1 d PU . -1
C10 C 0.7402(5) 0.6171(10) 0.3924(5) 0.050(2) Uani 0.50 1 d PU . -1
C11 C 0.7852(3) 0.6340(5) 0.3585(3) 0.0524(15) Uani 0.50 1 d PU . -1
C12 C 0.8220(3) 0.5658(6) 0.3479(4) 0.061(2) Uani 0.50 1 d PU . -1
C13 C 0.8111(2) 0.4774(4) 0.3673(3) 0.0489(15) Uani 0.50 1 d PU . -1
C14 C 0.8202(2) 0.4027(6) 0.3279(4) 0.0506(17) Uani 0.50 1 d PU . -1
C15 C 0.7814(2) 0.3361(5) 0.3339(4) 0.0393(10) Uani 0.50 1 d PU . -1
C16 C 0.7602(2) 0.2787(4) 0.2818(3) 0.0416(10) Uani 0.50 1 d PU . -1
C17 C 0.7107(2) 0.2455(3) 0.2839(3) 0.0383(10) Uani 0.50 1 d PU . -1
C18 C 0.67669(19) 0.2790(3) 0.3274(2) 0.0369(9) Uani 0.50 1 d PU . -1
C19 C 0.6231(2) 0.2803(4) 0.2950(3) 0.0414(10) Uani 0.50 1 d PU . -1
C20 C 0.5913(2) 0.3557(4) 0.3005(3) 0.0373(9) Uani 0.50 1 d PU . -1
C21 C 0.60926(18) 0.4181(3) 0.3486(2) 0.0376(9) Uani 0.50 1 d PU . -1
C22 C 0.59391(18) 0.5018(10) 0.3428(2) 0.0550(15) Uani 1 2 d SU . -1
C23 C 0.56359(17) 0.5435(3) 0.2866(3) 0.0405(9) Uani 0.50 1 d PU . -1
C24 C 0.5683(2) 0.6339(4) 0.2751(3) 0.0412(10) Uani 0.50 1 d PU . -1
C25 C 0.6100(3) 0.6860(4) 0.3100(3) 0.0449(12) Uani 0.50 1 d PU . -1
C26 C 0.6286(3) 0.7494(4) 0.2664(4) 0.0468(13) Uani 0.50 1 d PU . -1
C27 C 0.6837(3) 0.7629(3) 0.2659(3) 0.0493(13) Uani 0.50 1 d PU . -1
C28 C 0.7154(3) 0.7279(4) 0.3177(3) 0.0530(14) Uani 0.50 1 d PU . -1
C29 C 0.7702(3) 0.7017(4) 0.3131(4) 0.0491(13) Uani 0.50 1 d PU . -1
C30 C 0.7898(3) 0.7056(5) 0.2533(4) 0.0582(17) Uani 0.50 1 d PU . -1
C31 C 0.8319(3) 0.6484(6) 0.2495(5) 0.058(2) Uani 0.50 1 d PU . -1
C32 C 0.8466(4) 0.5745(9) 0.2937(6) 0.075(4) Uani 0.50 1 d PU . -1
C33 C 0.86117(13) 0.4949(19) 0.2571(3) 0.052(3) Uani 0.50 1 d PU . -1
C34 C 0.8419(3) 0.4105(7) 0.2713(5) 0.054(3) Uani 0.50 1 d PU . -1
C35 C 0.8243(3) 0.3502(6) 0.2195(5) 0.055(2) Uani 0.50 1 d PU . -1
C36 C 0.7797(3) 0.2875(4) 0.2199(4) 0.0473(13) Uani 0.50 1 d PU . -1
C37 C 0.7475(3) 0.2595(4) 0.1655(4) 0.0475(12) Uani 0.50 1 d PU . -1
C38 C 0.6946(3) 0.2257(3) 0.1678(3) 0.0460(12) Uani 0.50 1 d PU . -1
C39 C 0.6763(2) 0.2187(3) 0.2277(3) 0.0433(10) Uani 0.50 1 d PU . -1
C40 C 0.6239(3) 0.2358(3) 0.2363(4) 0.0428(11) Uani 0.50 1 d PU . -1
C41 C 0.5860(4) 0.2622(7) 0.1865(5) 0.061(3) Uani 0.50 1 d PU . -1
C42 C 0.5535(5) 0.3314(10) 0.1885(5) 0.049(2) Uani 0.50 1 d PU . -1
C43 C 0.55604(18) 0.3885(4) 0.2438(3) 0.0400(10) Uani 0.50 1 d PU . -1
C44 C 0.54539(16) 0.4828(5) 0.2351(3) 0.047(2) Uani 0.50 1 d PU . -1
C45 C 0.53392(15) 0.5197(3) 0.1722(3) 0.0444(15) Uani 0.50 1 d PU . -1
C46 C 0.54205(19) 0.6157(4) 0.1610(3) 0.0430(11) Uani 0.50 1 d PU . -1
C47 C 0.5571(5) 0.6689(9) 0.2114(4) 0.047(2) Uani 0.50 1 d PU . -1
C48 C 0.5928(4) 0.7456(5) 0.2084(5) 0.049(2) Uani 0.50 1 d PU . -1
C49 C 0.6110(3) 0.7650(4) 0.1531(3) 0.0426(11) Uani 0.50 1 d PU . -1
C50 C 0.6667(3) 0.7796(3) 0.1522(3) 0.0449(11) Uani 0.50 1 d PU . -1
C51 C 0.7032(3) 0.7717(3) 0.2054(4) 0.0507(13) Uani 0.50 1 d PU . -1
C52 C 0.7561(3) 0.7381(4) 0.1991(4) 0.0510(15) Uani 0.50 1 d PU . -1
C53 C 0.7677(3) 0.7066(5) 0.1363(5) 0.0571(16) Uani 0.50 1 d PU . -1
C54 C 0.8097(3) 0.6431(6) 0.1302(4) 0.063(2) Uani 0.50 1 d PU . -1
C55 C 0.8424(3) 0.6156(8) 0.1873(5) 0.063(3) Uani 0.50 1 d PU . -1
C56 C 0.86209(16) 0.5269(4) 0.1937(4) 0.0592(18) Uani 0.50 1 d PU . -1
C57 C 0.85217(19) 0.4619(5) 0.1448(4) 0.0606(17) Uani 0.50 1 d PU . -1
C58 C 0.8346(3) 0.3780(6) 0.1582(5) 0.0556(19) Uani 0.50 1 d PU . -1
C59 C 0.8022(3) 0.3456(5) 0.1009(4) 0.0565(17) Uani 0.50 1 d PU . -1
C60 C 0.7587(4) 0.2897(5) 0.1025(4) 0.0578(17) Uani 0.50 1 d PU . -1
C61 C 0.7182(4) 0.2950(5) 0.0513(5) 0.064(2) Uani 0.50 1 d PU . -1
C62 C 0.6666(3) 0.2709(5) 0.0557(4) 0.0623(18) Uani 0.50 1 d PU . -1
C63 C 0.6531(3) 0.2359(4) 0.1147(4) 0.0562(15) Uani 0.50 1 d PU . -1
C64 C 0.6013(3) 0.2516(5) 0.1225(4) 0.0533(16) Uani 0.50 1 d PU . -1
C65 C 0.5670(3) 0.3157(6) 0.0848(4) 0.0565(17) Uani 0.50 1 d PU . -1
C66 C 0.5395(2) 0.3683(4) 0.1283(4) 0.0460(12) Uani 0.50 1 d PU . -1
C67 C 0.53126(17) 0.4601(4) 0.1186(3) 0.0456(11) Uani 0.50 1 d PU . -1
C68 C 0.54120(17) 0.4958(13) 0.0598(3) 0.063(2) Uani 0.50 1 d PU . -1
C69 C 0.5543(2) 0.5853(5) 0.0504(3) 0.0521(13) Uani 0.50 1 d PU . -1
C70 C 0.5540(2) 0.6448(5) 0.1002(3) 0.0447(12) Uani 0.50 1 d PU . -1
C71 C 0.5895(3) 0.7209(5) 0.0971(3) 0.0471(13) Uani 0.50 1 d PU . -1
C72 C 0.6291(3) 0.7204(4) 0.0555(3) 0.0524(13) Uani 0.50 1 d PU . -1
C73 C 0.6797(3) 0.7542(4) 0.0916(4) 0.0567(16) Uani 0.50 1 d PU . -1
C74 C 0.7262(3) 0.7179(5) 0.0826(4) 0.0543(15) Uani 0.50 1 d PU . -1
C75 C 0.7264(3) 0.6598(6) 0.0286(4) 0.0541(17) Uani 0.50 1 d PU . -1
C76 C 0.7638(4) 0.5921(7) 0.0250(4) 0.054(2) Uani 0.50 1 d PU . -1
C77 C 0.8063(5) 0.5803(10) 0.0766(5) 0.072(4) Uani 0.50 1 d PU . -1
C78 C 0.82823(19) 0.4999(13) 0.0846(4) 0.078(2) Uani 1 2 d SU . -1
C79 C 0.8018(5) 0.4179(9) 0.0549(5) 0.063(3) Uani 0.50 1 d PU . -1
C80 C 0.7592(6) 0.4329(9) 0.0091(5) 0.079(4) Uani 0.50 1 d PU . -1
C81 C 0.7173(5) 0.3642(7) 0.0025(4) 0.071(3) Uani 0.50 1 d PU . -1
C82 C 0.6680(10) 0.3914(13) -0.0168(8) 0.114(6) Uani 0.50 1 d PU . -1
C83 C 0.6346(9) 0.3347(16) 0.0141(9) 0.108(6) Uani 0.50 1 d PU . -1
C84 C 0.5823(3) 0.3526(5) 0.0318(3) 0.0604(16) Uani 0.50 1 d PU . -1
C85 C 0.5661(3) 0.4422(5) 0.0164(3) 0.0563(15) Uani 0.50 1 d PU . -1
C86 C 0.5961(2) 0.5031(11) -0.0188(2) 0.0673(19) Uani 1 2 d SU . -1
C87 C 0.5893(3) 0.5914(6) 0.0035(3) 0.0536(14) Uani 0.50 1 d PU . -1
C88 C 0.6291(3) 0.6661(11) 0.0097(4) 0.049(2) Uani 0.50 1 d PU . -1
C89 C 0.6749(5) 0.6283(7) -0.0113(5) 0.059(3) Uani 0.50 1 d PU . -1
C90 C 0.6871(3) 0.5406(5) -0.0321(2) 0.0591(16) Uani 0.50 1 d PU . -1
C91 C 0.7402(3) 0.5187(8) -0.0107(3) 0.064(4) Uani 0.50 1 d PU . -1
C92 C 0.6446(3) 0.4723(4) -0.0357(2) 0.0581(16) Uani 0.50 1 d PU . -1
Ni1 Ni 0.517082(10) 0.5000 0.424131(13) 0.01520(6) Uani 1 2 d S . .
N1 N 0.46110(7) 0.5000 0.35216(9) 0.0171(3) Uani 1 2 d S . .
N2 N 0.51829(5) 0.36870(8) 0.42278(6) 0.0172(2) Uani 1 1 d . . .
N3 N 0.57499(7) 0.5000 0.49394(9) 0.0172(3) Uani 1 2 d S . .
C93 C 0.39921(6) 0.45431(11) 0.26799(8) 0.0211(3) Uani 1 1 d . . .
C94 C 0.43740(6) 0.42727(10) 0.32053(7) 0.0189(2) Uani 1 1 d . . .
C95 C 0.44886(6) 0.33904(10) 0.33522(7) 0.0204(3) Uani 1 1 d . . .
H95 H 0.4290 0.2941 0.3112 0.024 Uiso 1 1 calc R . .
C96 C 0.48744(6) 0.31201(10) 0.38273(7) 0.0188(2) Uani 1 1 d . . .
C97 C 0.50117(6) 0.21913(10) 0.39557(8) 0.0207(3) Uani 1 1 d . . .
C98 C 0.54071(6) 0.21929(10) 0.44465(8) 0.0207(3) Uani 1 1 d . . .
C99 C 0.55091(6) 0.31229(9) 0.46108(7) 0.0181(2) Uani 1 1 d . . .
C100 C 0.58956(6) 0.33925(10) 0.50819(7) 0.0191(2) Uani 1 1 d . . .
H100 H 0.6093 0.2943 0.5323 0.023 Uiso 1 1 calc R . .
C101 C 0.60146(5) 0.42737(10) 0.52259(7) 0.0175(2) Uani 1 1 d . . .
C102 C 0.64521(6) 0.45451(10) 0.56835(7) 0.0191(2) Uani 1 1 d . . .
C103 C 0.36907(7) 0.39154(12) 0.22209(9) 0.0267(3) Uani 1 1 d . . .
H10A H 0.3386 0.4238 0.1991 0.032 Uiso 1 1 calc R . .
H10B H 0.3551 0.3419 0.2457 0.032 Uiso 1 1 calc R . .
C104 C 0.40246(9) 0.35238(15) 0.17426(10) 0.0345(4) Uani 1 1 d . . .
H10C H 0.3805 0.3129 0.1450 0.052 Uiso 1 1 calc R . .
H10D H 0.4318 0.3181 0.1966 0.052 Uiso 1 1 calc R . .
H10E H 0.4163 0.4011 0.1506 0.052 Uiso 1 1 calc R . .
C105 C 0.47647(7) 0.14150(11) 0.35796(9) 0.0268(3) Uani 1 1 d . . .
H10F H 0.4378 0.1506 0.3499 0.032 Uiso 1 1 calc R . .
H10G H 0.4831 0.0860 0.3830 0.032 Uiso 1 1 calc R . .
C106 C 0.49771(11) 0.12979(14) 0.29508(11) 0.0404(5) Uani 1 1 d . . .
H10H H 0.4786 0.0813 0.2712 0.061 Uiso 1 1 calc R . .
H10I H 0.5353 0.1151 0.3028 0.061 Uiso 1 1 calc R . .
H10J H 0.4929 0.1855 0.2709 0.061 Uiso 1 1 calc R . .
C107 C 0.57123(7) 0.14222(11) 0.47619(9) 0.0261(3) Uani 1 1 d . . .
H10K H 0.5510 0.0864 0.4665 0.031 Uiso 1 1 calc R . .
H10L H 0.5753 0.1511 0.5224 0.031 Uiso 1 1 calc R . .
C108 C 0.62592(9) 0.13169(14) 0.45539(12) 0.0365(4) Uani 1 1 d . . .
H10M H 0.6445 0.0819 0.4784 0.055 Uiso 1 1 calc R . .
H10N H 0.6461 0.1870 0.4644 0.055 Uiso 1 1 calc R . .
H10P H 0.6221 0.1194 0.4100 0.055 Uiso 1 1 calc R . .
C109 C 0.68488(6) 0.39184(11) 0.60243(8) 0.0228(3) Uani 1 1 d . . .
H10Q H 0.6666 0.3383 0.6160 0.027 Uiso 1 1 calc R . .
H10R H 0.7029 0.4217 0.6406 0.027 Uiso 1 1 calc R . .
C110 C 0.72591(7) 0.36274(14) 0.56057(10) 0.0306(3) Uani 1 1 d . . .
H11A H 0.7525 0.3249 0.5850 0.046 Uiso 1 1 calc R . .
H11B H 0.7430 0.4158 0.5455 0.046 Uiso 1 1 calc R . .
H11C H 0.7085 0.3288 0.5245 0.046 Uiso 1 1 calc R . .
Cl1 Cl 0.68147(3) 0.0000 0.33206(3) 0.03791(15) Uani 1 2 d S . .
C111 C 0.67845(10) 0.0000 0.25099(12) 0.0264(4) Uani 1 2 d S . .
C112 C 0.62933(10) 0.0000 0.21414(13) 0.0293(5) Uani 1 2 d S . .
H112 H 0.5979 0.0000 0.2333 0.035 Uiso 1 2 calc SR . .
C113 C 0.62702(10) 0.0000 0.14920(14) 0.0310(5) Uani 1 2 d S . .
H113 H 0.5937 0.0000 0.1235 0.037 Uiso 1 2 calc SR . .
C114 C 0.67301(11) 0.0000 0.12120(13) 0.0299(5) Uani 1 2 d S . .
H114 H 0.6709 0.0000 0.0765 0.036 Uiso 1 2 calc SR . .
C115 C 0.72173(10) 0.0000 0.15776(13) 0.0296(5) Uani 1 2 d S . .
H115 H 0.7530 0.0000 0.1383 0.035 Uiso 1 2 calc SR . .
C116 C 0.72490(10) 0.0000 0.22405(13) 0.0284(5) Uani 1 2 d S . .
H116 H 0.7582 0.0000 0.2498 0.034 Uiso 1 2 calc SR . .
Cl2 Cl 0.95921(5) 0.33222(9) 0.08662(7) 0.0488(3) Uani 0.50 1 d P A -1
C117 C 0.95974(14) 0.4474(3) 0.0766(2) 0.0324(8) Uani 0.50 1 d P A -1
C118 C 0.98278(13) 0.506(3) 0.12422(17) 0.036(3) Uani 0.50 1 d P A -1
H118 H 0.9992 0.4821 0.1631 0.043 Uiso 0.50 1 calc PR A -1
C119 C 0.98179(17) 0.5952(4) 0.1152(2) 0.0443(11) Uani 0.50 1 d P A -1
H119 H 0.9971 0.6337 0.1479 0.053 Uiso 0.50 1 calc PR A -1
C120 C 0.95877(18) 0.6308(3) 0.0590(2) 0.0389(9) Uani 0.50 1 d P A -1
H120 H 0.9587 0.6938 0.0528 0.047 Uiso 0.50 1 calc PR A -1
C121 C 0.93580(15) 0.5755(3) 0.0114(2) 0.0334(8) Uani 0.50 1 d P A -1
H121 H 0.9197 0.6006 -0.0272 0.040 Uiso 0.50 1 calc PR A -1
C122 C 0.93616(13) 0.4832(2) 0.01971(18) 0.0271(10) Uani 0.50 1 d P A -1
H122 H 0.9205 0.4450 -0.0130 0.032 Uiso 0.50 1 calc PR A -1
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'
Ni Ni 0.3262 1.3024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.6626 4.0092 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C6 Sm1 C1 33.4(2) . .
C90 Sm2 C92 34.1(2) . .
C90 Sm2 C89 32.4(3) . .
C92 Sm2 C89 57.9(4) . .
C83 Sm3 C62 37.6(7) . .
C83 Sm3 C84 36.1(6) . .
C62 Sm3 C84 62.1(3) . .
C2 Sm4 C13 34.2(2) . .
C4 Sm5 C3 34.6(3) . .
C91 Sm6 C80 33.1(4) . .
C91 Sm6 C76 33.2(4) . .
C80 Sm6 C76 56.6(5) . .
C85 Sm7 C68 34.4(3) . .
C21 Sm8 C5 36.9(5) . .
C18 Sm9 C19 36.4(3) . .
C2 C1 C10 117.1(7) . .
C2 C1 C6 114.7(7) . .
C10 C1 C6 118.0(8) . .
C2 C1 Sm1 78.3(3) . .
C10 C1 Sm1 88.4(5) . .
C6 C1 Sm1 71.1(3) . .
C2 C1 Sm4 66.6(2) . .
C10 C1 Sm4 80.3(4) . .
C6 C1 Sm4 91.1(3) . .
C13 C2 C1 122.4(5) . .
C13 C2 C3 106.1(6) . .
C1 C2 C3 120.8(6) . .
C13 C2 Sm4 74.2(3) . .
C1 C2 Sm4 79.9(3) . .
C3 C2 Sm4 83.1(5) . .
C13 C2 Sm1 93.6(3) . .
C1 C2 Sm1 69.9(2) . .
C3 C2 Sm1 75.7(5) . .
C1 C2 Sm5 85.8(3) . .
C3 C2 Sm5 59.2(5) . .
C15 C3 C4 117.5(10) . .
C15 C3 C2 109.2(9) . .
C4 C3 C2 126.3(9) . .
C15 C3 Sm5 82.4(5) . .
C4 C3 Sm5 72.2(6) . .
C2 C3 Sm5 89.8(6) . .
C15 C3 Sm4 82.5(5) . .
C4 C3 Sm4 96.8(7) . .
C2 C3 Sm4 63.7(5) . .
C15 C3 Sm1 94.9(5) . .
C4 C3 Sm1 78.0(6) . .
C2 C3 Sm1 72.8(5) . .
C15 C3 Sm8 96.5(8) . .
C4 C3 Sm8 59.6(7) . .
C2 C3 Sm8 91.1(7) . .
C15 C3 Sm9 83.1(6) . .
C4 C3 Sm9 58.6(6) . .
C2 C3 Sm9 105.0(7) . .
C18 C4 C3 121.4(9) . .
C18 C4 C5 118.2(6) . .
C3 C4 C5 109.4(9) . .
C18 C4 Sm5 83.1(5) . .
C3 C4 Sm5 73.1(6) . .
C5 C4 Sm5 80.2(5) . .
C18 C4 Sm9 64.5(5) . .
C3 C4 Sm9 91.8(7) . .
C5 C4 Sm9 82.3(6) . .
C18 C4 Sm8 81.4(7) . .
C3 C4 Sm8 90.8(8) . .
C5 C4 Sm8 64.3(8) . .
C18 C4 Sm1 98.5(5) . .
C3 C4 Sm1 71.5(6) . .
C5 C4 Sm1 65.6(4) . .
C6 C5 C21 108.3(5) . .
C6 C5 C4 125.4(6) . .
C21 C5 C4 116.6(5) . .
C6 C5 Sm8 90.9(7) . .
C21 C5 Sm8 67.3(6) . .
C4 C5 Sm8 79.9(9) . .
C6 C5 Sm1 71.5(2) . .
C21 C5 Sm1 85.8(2) . .
C4 C5 Sm1 82.2(4) . .
C6 C5 Sm5 89.7(3) . .
C21 C5 Sm5 85.7(3) . .
C4 C5 Sm5 65.5(4) . .
C6 C5 Sm1 65.9(2) . 6_565
C21 C5 Sm1 85.5(2) . 6_565
C4 C5 Sm1 87.7(4) . 6_565
C6 C5 Sm9 105.7(4) . .
C21 C5 Sm9 71.0(4) . .
C4 C5 Sm9 64.7(5) . .
C5 C6 C1 123.2(8) . .
C5 C6 C7 107.5(6) . .
C1 C6 C7 117.4(9) . .
C5 C6 Sm1 76.7(4) . .
C1 C6 Sm1 75.5(2) . .
C7 C6 Sm1 83.8(2) . .
C5 C6 Sm1 83.7(4) . 6_565
C1 C6 Sm1 73.2(2) . 6_565
C7 C6 Sm1 79.0(2) . 6_565
C5 C6 Sm8 58.4(6) . .
C1 C6 Sm8 95.9(5) . .
C7 C6 Sm8 80.4(7) . .
C5 C6 Sm8 90.7(7) . 6_565
C1 C6 Sm8 85.8(6) . 6_565
C7 C6 Sm8 57.7(4) . 6_565
C5 C6 Sm5 62.4(3) . .
C1 C6 Sm5 80.8(3) . .
C7 C6 Sm5 94.2(3) . .
C5 C6 Sm4 85.9(4) . .
C1 C6 Sm4 59.6(2) . .
C7 C6 Sm4 93.6(3) . .
C5 C6 Sm5 97.9(3) . 6_565
C1 C6 Sm5 69.2(3) . 6_565
C7 C6 Sm5 69.9(3) . 6_565
C8 C7 C6 125.0(7) . .
C8 C7 C22 120.8(6) . .
C6 C7 C22 103.9(7) . .
C8 C7 Sm8 70.7(8) . 6_565
C6 C7 Sm8 89.7(5) . 6_565
C22 C7 Sm8 79.3(8) . 6_565
C8 C7 Sm1 84.5(3) . 6_565
C6 C7 Sm1 67.8(2) . 6_565
C22 C7 Sm1 85.6(3) . 6_565
C8 C7 Sm1 91.0(3) . .
C6 C7 Sm1 64.0(2) . .
C22 C7 Sm1 81.8(3) . .
C8 C7 Sm5 66.8(3) . 6_565
C6 C7 Sm5 80.9(3) . 6_565
C22 C7 Sm5 93.8(3) . 6_565
C8 C7 Sm9 56.3(4) . 6_565
C6 C7 Sm9 98.9(4) . 6_565
C22 C7 Sm9 88.0(4) . 6_565
C8 C7 Sm8 104.2(6) . .
C6 C7 Sm8 69.0(7) . .
C22 C7 Sm8 61.8(4) . .
C25 C8 C7 120.1(6) . .
C25 C8 C9 118.2(10) . .
C7 C8 C9 113.0(10) . .
C25 C8 Sm8 85.1(6) . 6_565
C7 C8 Sm8 73.7(9) . 6_565
C9 C8 Sm8 81.6(9) . 6_565
C25 C8 Sm9 73.6(5) . 6_565
C7 C8 Sm9 94.4(5) . 6_565
C9 C8 Sm9 73.3(7) . 6_565
C25 C8 Sm5 93.4(3) . 6_565
C7 C8 Sm5 83.7(3) . 6_565
C9 C8 Sm5 62.9(6) . 6_565
C25 C8 Sm1 102.9(3) . 6_565
C7 C8 Sm1 66.4(3) . 6_565
C9 C8 Sm1 71.3(6) . 6_565
C10 C9 C8 126.8(16) . .
C10 C9 C28 110.5(12) . .
C8 C9 C28 117.2(14) . .
C10 C9 Sm5 81.4(9) . 6_565
C8 C9 Sm5 84.4(7) . 6_565
C28 C9 Sm5 80.6(7) . 6_565
C10 C9 Sm9 103.0(10) . 6_565
C8 C9 Sm9 72.2(7) . 6_565
C28 C9 Sm9 72.1(8) . 6_565
C10 C9 Sm8 93.3(10) . 6_565
C8 C9 Sm8 64.2(8) . 6_565
C28 C9 Sm8 91.7(10) . 6_565
C10 C9 Sm1 72.4(8) . 6_565
C8 C9 Sm1 79.5(7) . 6_565
C28 C9 Sm1 97.3(7) . 6_565
C10 C9 Sm1 70.4(8) . .
C8 C9 Sm1 79.1(7) . .
C28 C9 Sm1 100.3(7) . .
C9 C10 C1 119.4(12) . .
C9 C10 C11 107.8(11) . .
C1 C10 C11 119.1(11) . .
C9 C10 Sm5 66.1(7) . 6_565
C1 C10 Sm5 85.2(6) . 6_565
C11 C10 Sm5 80.7(5) . 6_565
C9 C10 Sm1 78.4(8) . 6_565
C1 C10 Sm1 66.5(5) . 6_565
C11 C10 Sm1 89.5(5) . 6_565
C9 C10 Sm4 93.2(8) . .
C1 C10 Sm4 68.0(5) . .
C11 C10 Sm4 73.5(5) . .
C9 C10 Sm1 82.9(8) . .
C1 C10 Sm1 61.6(5) . .
C11 C10 Sm1 90.7(5) . .
C9 C10 Sm8 58.6(8) . 6_565
C1 C10 Sm8 78.8(8) . 6_565
C11 C10 Sm8 97.1(8) . 6_565
C9 C10 Sm9 50.6(7) . 6_565
C1 C10 Sm9 94.8(7) . 6_565
C11 C10 Sm9 86.6(6) . 6_565
C29 C11 C12 121.6(7) . .
C29 C11 C10 107.7(8) . .
C12 C11 C10 122.4(9) . .
C29 C11 Sm4 95.9(3) . .
C12 C11 Sm4 72.0(4) . .
C10 C11 Sm4 75.3(6) . .
C29 C11 Sm5 75.0(3) . 6_565
C12 C11 Sm5 97.1(4) . 6_565
C10 C11 Sm5 67.4(5) . 6_565
C29 C11 Sm1 90.9(3) . 6_565
C12 C11 Sm1 87.9(4) . 6_565
C10 C11 Sm1 62.0(5) . 6_565
C32 C12 C13 117.1(10) . .
C32 C12 C11 116.4(9) . .
C13 C12 C11 117.3(7) . .
C32 C12 Sm4 97.8(5) . .
C13 C12 Sm4 65.7(3) . .
C11 C12 Sm4 77.1(4) . .
C2 C13 C12 121.6(7) . .
C2 C13 C14 108.9(5) . .
C12 C13 C14 119.9(6) . .
C2 C13 Sm4 71.6(3) . .
C12 C13 Sm4 82.1(4) . .
C14 C13 Sm4 85.1(3) . .
C34 C14 C15 119.8(8) . .
C34 C14 C13 123.7(7) . .
C15 C14 C13 108.8(6) . .
C34 C14 Sm4 97.7(4) . .
C15 C14 Sm4 80.3(3) . .
C13 C14 Sm4 63.1(3) . .
C14 C15 C3 107.1(9) . .
C14 C15 C16 122.5(7) . .
C3 C15 C16 121.1(7) . .
C14 C15 Sm5 95.1(4) . .
C3 C15 Sm5 65.4(5) . .
C16 C15 Sm5 79.7(3) . .
C14 C15 Sm4 70.2(4) . .
C3 C15 Sm4 67.7(5) . .
C16 C15 Sm4 99.7(3) . .
C17 C16 C15 116.3(5) . .
C17 C16 C36 119.0(6) . .
C15 C16 C36 119.8(6) . .
C17 C16 Sm5 78.0(3) . .
C15 C16 Sm5 69.5(3) . .
C36 C16 Sm5 100.4(3) . .
C17 C16 Sm9 62.2(4) . .
C15 C16 Sm9 86.1(5) . .
C36 C16 Sm9 99.5(4) . .
C16 C17 C18 122.3(6) . .
C16 C17 C39 122.5(6) . .
C18 C17 C39 106.2(5) . .
C16 C17 Sm9 89.0(4) . .
C18 C17 Sm9 63.5(4) . .
C39 C17 Sm9 86.6(5) . .
C16 C17 Sm5 73.9(3) . .
C18 C17 Sm5 66.4(3) . .
C39 C17 Sm5 102.9(3) . .
C4 C18 C17 120.2(6) . .
C4 C18 C19 123.8(7) . .
C17 C18 C19 107.9(5) . .
C4 C18 Sm9 83.7(7) . .
C17 C18 Sm9 81.8(6) . .
C19 C18 Sm9 75.8(4) . .
C4 C18 Sm5 66.8(5) . .
C17 C18 Sm5 83.3(3) . .
C19 C18 Sm5 93.7(3) . .
C4 C18 Sm8 69.3(7) . .
C17 C18 Sm8 97.7(7) . .
C19 C18 Sm8 77.6(5) . .
C20 C19 C40 121.7(5) . .
C20 C19 C18 119.5(6) . .
C40 C19 C18 107.0(6) . .
C20 C19 Sm9 76.6(5) . .
C40 C19 Sm9 91.7(6) . .
C18 C19 Sm9 67.8(4) . .
C20 C19 Sm8 62.2(7) . .
C40 C19 Sm8 107.0(7) . .
C18 C19 Sm8 71.4(6) . .
C19 C20 C21 116.8(6) . .
C19 C20 C43 119.3(5) . .
C21 C20 C43 118.4(5) . .
C19 C20 Sm8 87.3(9) . .
C21 C20 Sm8 63.3(7) . .
C43 C20 Sm8 96.0(7) . .
C19 C20 Sm9 69.7(5) . .
C21 C20 Sm9 81.0(5) . .
C43 C20 Sm9 96.0(4) . .
C22 C21 C20 119.5(6) . .
C22 C21 C5 111.0(6) . .
C20 C21 C5 123.4(5) . .
C22 C21 Sm8 88.5(9) . .
C20 C21 Sm8 81.5(6) . .
C5 C21 Sm8 75.8(7) . .
C22 C21 Sm9 103.8(4) . .
C20 C21 Sm9 66.9(4) . .
C5 C21 Sm9 78.2(4) . .
C22 C21 Sm1 81.4(3) . .
C20 C21 Sm1 99.0(3) . .
C5 C21 Sm1 64.1(2) . .
C22 C21 Sm5 97.0(3) . .
C20 C21 Sm5 84.7(3) . .
C5 C21 Sm5 64.7(2) . .
C22 C21 Sm8 57.9(5) . 6_565
C20 C21 Sm8 104.0(6) . 6_565
C5 C21 Sm8 81.8(5) . 6_565
C22 C21 Sm1 75.7(3) . 6_565
C20 C21 Sm1 102.8(3) . 6_565
C5 C21 Sm1 65.9(2) . 6_565
C21 C22 C23 126.6(9) . .
C21 C22 C7 109.2(4) . .
C23 C22 C7 115.8(9) . .
C21 C22 Sm8 95.9(6) . 6_565
C23 C22 Sm8 79.0(5) . 6_565
C7 C22 Sm8 65.1(7) . 6_565
C21 C22 Sm8 60.4(7) . .
C23 C22 Sm8 94.3(7) . .
C7 C22 Sm8 86.9(5) . .
C21 C22 Sm1 78.7(2) . 6_565
C23 C22 Sm1 96.0(3) . 6_565
C7 C22 Sm1 64.1(2) . 6_565
C21 C22 Sm1 72.5(2) . .
C23 C22 Sm1 98.7(2) . .
C7 C22 Sm1 68.2(2) . .
C24 C23 C44 120.1(6) . .
C24 C23 C22 120.5(8) . .
C44 C23 C22 115.7(7) . .
C24 C23 Sm8 80.4(7) . 6_565
C44 C23 Sm8 103.7(7) . 6_565
C22 C23 Sm8 68.0(6) . 6_565
C24 C23 Sm8 111.4(5) . .
C44 C23 Sm8 83.2(5) . .
C22 C23 Sm8 56.6(6) . .
C24 C23 Sm9 66.3(4) . 6_565
C44 C23 Sm9 105.0(3) . 6_565
C22 C23 Sm9 81.4(5) . 6_565
C23 C24 C25 120.7(6) . .
C23 C24 C47 120.5(8) . .
C25 C24 C47 109.3(7) . .
C23 C24 Sm8 70.4(7) . 6_565
C25 C24 Sm8 66.2(7) . 6_565
C47 C24 Sm8 106.4(7) . 6_565
C23 C24 Sm9 86.9(5) . 6_565
C25 C24 Sm9 59.1(4) . 6_565
C47 C24 Sm9 93.1(6) . 6_565
C8 C25 C24 120.6(6) . .
C8 C25 C26 122.2(7) . .
C24 C25 C26 107.5(6) . .
C8 C25 Sm9 72.8(5) . 6_565
C24 C25 Sm9 89.9(5) . 6_565
C26 C25 Sm9 77.5(6) . 6_565
C8 C25 Sm8 62.3(6) . 6_565
C24 C25 Sm8 82.8(7) . 6_565
C26 C25 Sm8 96.8(8) . 6_565
C8 C25 Sm5 59.6(3) . 6_565
C24 C25 Sm5 96.3(3) . 6_565
C26 C25 Sm5 86.7(4) . 6_565
C27 C26 C48 120.9(7) . .
C27 C26 C25 120.3(7) . .
C48 C26 C25 107.7(6) . .
C27 C26 Sm9 70.2(5) . 6_565
C48 C26 Sm9 100.8(5) . 6_565
C25 C26 Sm9 68.4(5) . 6_565
C28 C27 C26 114.6(6) . .
C28 C27 C51 120.8(7) . .
C26 C27 C51 118.4(7) . .
C28 C27 Sm9 71.7(5) . 6_565
C26 C27 Sm9 76.5(5) . 6_565
C51 C27 Sm9 96.6(5) . 6_565
C28 C27 Sm5 58.2(3) . 6_565
C26 C27 Sm5 89.2(4) . 6_565
C51 C27 Sm5 97.8(3) . 6_565
C27 C28 C9 126.1(9) . .
C27 C28 C29 120.7(7) . .
C9 C28 C29 105.2(9) . .
C27 C28 Sm9 75.2(5) . 6_565
C9 C28 Sm9 72.9(7) . 6_565
C29 C28 Sm9 96.5(5) . 6_565
C27 C28 Sm5 94.4(3) . 6_565
C9 C28 Sm5 65.5(6) . 6_565
C29 C28 Sm5 80.4(3) . 6_565
C27 C28 Sm8 87.5(5) . 6_565
C9 C28 Sm8 58.8(8) . 6_565
C29 C28 Sm8 96.8(5) . 6_565
C11 C29 C30 122.9(7) . .
C11 C29 C28 108.5(7) . .
C30 C29 C28 119.9(7) . .
C11 C29 Sm5 74.9(3) . 6_565
C30 C29 Sm5 96.5(4) . 6_565
C28 C29 Sm5 67.5(3) . 6_565
C11 C29 Sm9 90.8(5) . 6_565
C30 C29 Sm9 94.1(5) . 6_565
C28 C29 Sm9 53.9(3) . 6_565
C31 C30 C52 123.4(8) . .
C31 C30 C29 113.2(8) . .
C52 C30 C29 119.3(7) . .
C30 C31 C32 124.1(10) . .
C30 C31 C55 119.6(8) . .
C32 C31 C55 105.6(10) . .
C12 C32 C31 119.9(12) . .
C12 C32 C33 122.0(10) . .
C31 C32 C33 108.7(11) . .
C34 C33 C56 123.5(15) . .
C34 C33 C32 118.8(7) . .
C56 C33 C32 105.3(17) . .
C33 C34 C14 116.9(11) . .
C33 C34 C35 118.3(8) . .
C14 C34 C35 119.4(7) . .
C58 C35 C34 116.3(8) . .
C58 C35 C36 115.2(9) . .
C34 C35 C36 123.3(7) . .
C37 C36 C35 123.7(7) . .
C37 C36 C16 119.1(6) . .
C35 C36 C16 114.5(8) . .
C36 C37 C38 121.7(6) . .
C36 C37 C60 120.1(7) . .
C38 C37 C60 115.4(7) . .
C39 C38 C37 118.4(6) . .
C39 C38 C63 114.6(7) . .
C37 C38 C63 121.6(7) . .
C40 C39 C38 122.7(6) . .
C40 C39 C17 109.1(6) . .
C38 C39 C17 119.3(6) . .
C40 C39 Sm9 74.9(4) . .
C38 C39 Sm9 101.1(4) . .
C17 C39 Sm9 62.6(4) . .
C41 C40 C39 122.0(8) . .
C41 C40 C19 116.8(7) . .
C39 C40 C19 109.1(6) . .
C41 C40 Sm9 99.5(5) . .
C39 C40 Sm9 76.3(5) . .
C19 C40 Sm9 57.8(4) . .
C42 C41 C40 124.6(11) . .
C42 C41 C64 110.8(8) . .
C40 C41 C64 115.6(10) . .
C41 C42 C66 111.1(10) . .
C41 C42 C43 121.4(9) . .
C66 C42 C43 119.7(11) . .
C44 C43 C42 118.8(7) . .
C44 C43 C20 120.6(5) . .
C42 C43 C20 115.2(7) . .
C44 C43 Sm8 84.7(7) . .
C42 C43 Sm8 110.0(8) . .
C20 C43 Sm8 54.2(6) . .
C44 C43 Sm9 97.5(4) . .
C42 C43 Sm9 94.8(6) . .
C20 C43 Sm9 54.4(3) . .
C43 C44 C45 120.2(5) . .
C43 C44 C23 118.4(5) . .
C45 C44 C23 118.1(6) . .
C67 C45 C44 119.0(5) . .
C67 C45 C46 117.6(5) . .
C44 C45 C46 120.4(5) . .
C47 C46 C70 117.9(7) . .
C47 C46 C45 118.3(7) . .
C70 C46 C45 119.5(6) . .
C46 C47 C24 122.4(10) . .
C46 C47 C48 122.3(8) . .
C24 C47 C48 105.9(9) . .
C49 C48 C26 119.3(7) . .
C49 C48 C47 119.4(8) . .
C26 C48 C47 108.7(8) . .
C48 C49 C71 119.9(7) . .
C48 C49 C50 119.8(7) . .
C71 C49 C50 109.4(6) . .
C51 C50 C73 120.8(7) . .
C51 C50 C49 122.5(6) . .
C73 C50 C49 108.7(7) . .
C51 C50 Sm3 102.7(3) . 6_565
C73 C50 Sm3 56.9(3) . 6_565
C49 C50 Sm3 80.3(4) . 6_565
C50 C51 C27 118.0(7) . .
C50 C51 C52 119.0(7) . .
C27 C51 C52 118.7(7) . .
C50 C51 Sm9 103.9(4) . 6_565
C27 C51 Sm9 54.5(3) . 6_565
C52 C51 Sm9 91.4(4) . 6_565
C30 C52 C51 120.3(7) . .
C30 C52 C53 116.8(7) . .
C51 C52 C53 119.2(7) . .
C54 C53 C74 118.1(8) . .
C54 C53 C52 121.7(8) . .
C74 C53 C52 117.4(7) . .
C55 C54 C53 117.5(9) . .
C55 C54 C77 116.4(10) . .
C53 C54 C77 121.2(9) . .
C56 C55 C54 120.3(10) . .
C56 C55 C31 109.3(7) . .
C54 C55 C31 120.9(9) . .
C55 C56 C57 122.7(7) . .
C55 C56 C33 110.5(12) . .
C57 C56 C33 116.2(12) . .
C58 C57 C56 120.0(7) . .
C58 C57 C78 115.3(10) . .
C56 C57 C78 113.2(9) . .
C57 C58 C35 124.1(10) . .
C57 C58 C59 106.8(8) . .
C35 C58 C59 121.1(8) . .
C60 C59 C79 121.7(10) . .
C60 C59 C58 122.7(7) . .
C79 C59 C58 105.8(9) . .
C59 C60 C61 117.1(8) . .
C59 C60 C37 117.1(8) . .
C61 C60 C37 120.8(8) . .
C62 C61 C60 123.0(9) . .
C62 C61 C81 107.9(9) . .
C60 C61 C81 122.3(9) . .
C62 C61 Sm3 61.6(4) . .
C60 C61 Sm3 96.9(4) . .
C81 C61 Sm3 83.7(4) . .
C61 C62 C63 119.5(8) . .
C61 C62 C83 104.3(12) . .
C63 C62 C83 125.6(11) . .
C61 C62 Sm3 87.1(4) . .
C63 C62 Sm3 83.7(3) . .
C83 C62 Sm3 67.1(7) . .
C64 C63 C62 112.9(7) . .
C64 C63 C38 122.4(7) . .
C62 C63 C38 119.0(7) . .
C64 C63 Sm3 84.0(4) . .
C62 C63 Sm3 62.8(3) . .
C38 C63 Sm3 98.0(3) . .
C63 C64 C65 124.0(8) . .
C63 C64 C41 120.5(8) . .
C65 C64 C41 103.1(7) . .
C63 C64 Sm3 66.9(4) . .
C65 C64 Sm3 69.8(4) . .
C41 C64 Sm3 104.3(4) . .
C84 C65 C66 121.8(8) . .
C84 C65 C64 120.2(9) . .
C66 C65 C64 107.7(6) . .
C84 C65 Sm3 64.9(3) . .
C66 C65 Sm3 95.9(3) . .
C64 C65 Sm3 79.5(4) . .
C84 C65 Sm7 61.7(4) . .
C66 C65 Sm7 79.5(4) . .
C64 C65 Sm7 100.6(4) . .
C67 C66 C42 122.4(8) . .
C67 C66 C65 120.4(7) . .
C42 C66 C65 106.6(8) . .
C66 C67 C68 117.2(8) . .
C66 C67 C45 119.7(5) . .
C68 C67 C45 118.5(8) . .
C66 C67 Sm7 90.4(4) . .
C68 C67 Sm7 62.2(3) . .
C45 C67 Sm7 96.0(3) . .
C66 C67 Sm7 101.3(4) . 6_565
C68 C67 Sm7 58.7(3) . 6_565
C45 C67 Sm7 89.0(3) . 6_565
C69 C68 C67 124.0(8) . .
C69 C68 C85 107.7(9) . .
C67 C68 C85 120.7(13) . .
C69 C68 Sm7 83.6(5) . .
C67 C68 Sm7 86.9(4) . .
C85 C68 Sm7 71.0(4) . .
C69 C68 Sm7 71.1(5) . 6_565
C67 C68 Sm7 91.8(4) . 6_565
C85 C68 Sm7 78.5(4) . 6_565
C70 C69 C68 118.4(6) . .
C70 C69 C87 124.4(7) . .
C68 C69 C87 110.1(6) . .
C70 C69 Sm7 91.5(4) . 6_565
C68 C69 Sm7 75.5(4) . 6_565
C87 C69 Sm7 75.4(5) . 6_565
C70 C69 Sm7 98.9(4) . .
C68 C69 Sm7 65.1(4) . .
C87 C69 Sm7 77.7(4) . .
C70 C69 Sm3 76.5(3) . 6_565
C68 C69 Sm3 101.7(3) . 6_565
C87 C69 Sm3 68.3(3) . 6_565
C69 C70 C46 121.5(7) . .
C69 C70 C71 113.3(7) . .
C46 C70 C71 118.9(6) . .
C69 C70 Sm3 74.2(3) . 6_565
C46 C70 Sm3 101.9(3) . 6_565
C71 C70 Sm3 68.3(3) . 6_565
C69 C70 Sm7 58.9(3) . 6_565
C46 C70 Sm7 93.0(4) . 6_565
C71 C70 Sm7 93.3(4) . 6_565
C49 C71 C72 107.5(7) . .
C49 C71 C70 119.9(6) . .
C72 C71 C70 121.2(7) . .
C49 C71 Sm3 97.1(4) . 6_565
C72 C71 Sm3 60.5(3) . 6_565
C70 C71 Sm3 80.2(3) . 6_565
C88 C72 C71 123.6(8) . .
C88 C72 C73 121.6(7) . .
C71 C72 C73 108.0(6) . .
C88 C72 Sm3 76.8(6) . 6_565
C71 C72 Sm3 86.2(3) . 6_565
C73 C72 Sm3 81.5(3) . 6_565
C74 C73 C50 123.6(8) . .
C74 C73 C72 120.5(8) . .
C50 C73 C72 105.5(6) . .
C74 C73 Sm3 80.7(4) . 6_565
C50 C73 Sm3 94.8(3) . 6_565
C72 C73 Sm3 62.5(3) . 6_565
C73 C74 C75 117.0(9) . .
C73 C74 C53 119.8(8) . .
C75 C74 C53 118.6(7) . .
C73 C74 Sm3 69.5(4) . 6_565
C75 C74 Sm3 77.2(4) . 6_565
C53 C74 Sm3 102.2(3) . 6_565
C76 C75 C74 123.6(9) . .
C76 C75 C89 106.7(9) . .
C74 C75 C89 122.1(7) . .
C76 C75 Sm3 104.8(5) . 6_565
C74 C75 Sm3 71.9(4) . 6_565
C89 C75 Sm3 68.9(4) . 6_565
C76 C75 Sm6 64.8(5) . .
C74 C75 Sm6 96.8(4) . .
C89 C75 Sm6 78.9(6) . .
C76 C75 Sm2 81.9(5) . .
C74 C75 Sm2 95.4(4) . .
C89 C75 Sm2 63.1(4) . .
C75 C76 C91 110.0(9) . .
C75 C76 C77 119.5(11) . .
C91 C76 C77 122.4(9) . .
C75 C76 Sm6 85.3(5) . .
C91 C76 Sm6 69.1(5) . .
C77 C76 Sm6 86.8(6) . .
C75 C76 Sm2 71.0(4) . .
C91 C76 Sm2 67.1(4) . .
C77 C76 Sm2 102.3(5) . .
C78 C77 C76 117.9(14) . .
C78 C77 C54 119.7(11) . .
C76 C77 C54 118.3(11) . .
C78 C77 Sm6 88.5(8) . .
C76 C77 Sm6 62.6(6) . .
C54 C77 Sm6 98.8(5) . .
C77 C78 C57 125.8(13) . .
C77 C78 C79 121.8(7) . .
C57 C78 C79 99.7(11) . .
C80 C79 C59 122.1(13) . .
C80 C79 C78 115.8(11) . .
C59 C79 C78 110.9(9) . .
C80 C79 Sm6 60.4(6) . .
C59 C79 Sm6 94.1(5) . .
C78 C79 Sm6 83.7(5) . .
C79 C80 C91 124.5(14) . .
C79 C80 C81 116.6(11) . .
C91 C80 C81 112.6(11) . .
C79 C80 Sm6 91.1(7) . .
C91 C80 Sm6 69.7(5) . .
C81 C80 Sm6 84.2(7) . .
C79 C80 Sm2 105.5(6) . 6_565
C91 C80 Sm2 70.1(5) . 6_565
C81 C80 Sm2 68.8(5) . 6_565
C82 C81 C61 111.0(13) . .
C82 C81 C80 117.4(13) . .
C61 C81 C80 118.6(9) . .
C82 C81 Sm6 79.4(8) . .
C61 C81 Sm6 91.7(4) . .
C80 C81 Sm6 64.1(6) . .
C82 C81 Sm2 61.6(7) . 6_565
C61 C81 Sm2 90.2(4) . 6_565
C80 C81 Sm2 82.0(6) . 6_565
C82 C81 Sm3 65.7(8) . .
C61 C81 Sm3 66.0(4) . .
C80 C81 Sm3 102.4(6) . .
C81 C82 C92 135(2) . .
C81 C82 C83 106.0(18) . .
C92 C82 C83 113.1(19) . .
C81 C82 Sm2 90.2(9) . 6_565
C92 C82 Sm2 73.1(7) . 6_565
C83 C82 Sm2 84.2(10) . 6_565
C81 C82 Sm3 86.8(9) . .
C92 C82 Sm3 95.7(8) . .
C83 C82 Sm3 57.6(8) . .
C81 C82 Sm2 92.9(10) . .
C92 C82 Sm2 66.5(6) . .
C83 C82 Sm2 90.1(10) . .
C81 C82 Sm6 73.3(9) . .
C92 C82 Sm6 80.2(8) . .
C83 C82 Sm6 97.8(10) . .
C81 C82 Sm7 103.6(9) . .
C92 C82 Sm7 72.3(7) . .
C83 C82 Sm7 68.7(10) . .
C82 C83 C84 130(2) . .
C82 C83 C62 110.2(18) . .
C84 C83 C62 114.4(17) . .
C82 C83 Sm3 89.6(11) . .
C84 C83 Sm3 80.3(8) . .
C62 C83 Sm3 75.3(8) . .
C82 C83 Sm2 64.7(10) . 6_565
C84 C83 Sm2 88.1(9) . 6_565
C62 C83 Sm2 96.0(8) . 6_565
C82 C83 Sm7 83.4(11) . .
C84 C83 Sm7 67.7(8) . .
C62 C83 Sm7 99.1(8) . .
C65 C84 C85 117.6(8) . .
C65 C84 C83 121.1(12) . .
C85 C84 C83 111.0(12) . .
C65 C84 Sm3 84.8(3) . .
C85 C84 Sm3 89.9(3) . .
C83 C84 Sm3 63.6(7) . .
C65 C84 Sm7 91.4(4) . .
C85 C84 Sm7 63.7(3) . .
C83 C84 Sm7 81.7(8) . .
C65 C84 Sm2 105.2(3) . 6_565
C85 C84 Sm2 69.3(3) . 6_565
C83 C84 Sm2 63.3(7) . 6_565
C84 C85 C68 120.9(9) . .
C84 C85 C86 123.0(9) . .
C68 C85 C86 107.1(11) . .
C84 C85 Sm7 84.0(4) . .
C68 C85 Sm7 74.6(4) . .
C86 C85 Sm7 80.8(5) . .
C84 C85 Sm7 95.9(4) . 6_565
C68 C85 Sm7 68.6(5) . 6_565
C86 C85 Sm7 73.7(5) . 6_565
C84 C85 Sm3 59.8(3) . .
C68 C85 Sm3 93.9(3) . .
C86 C85 Sm3 90.0(3) . .
C84 C85 Sm2 83.1(3) . 6_565
C68 C85 Sm2 91.8(3) . 6_565
C86 C85 Sm2 65.7(3) . 6_565
C84 C85 Sm2 91.2(3) . .
C68 C85 Sm2 87.1(4) . .
C86 C85 Sm2 61.0(3) . .
C92 C86 C87 122.6(8) . .
C92 C86 C85 118.0(11) . .
C87 C86 C85 107.9(8) . .
C92 C86 Sm7 92.3(4) . 6_565
C87 C86 Sm7 68.9(4) . 6_565
C85 C86 Sm7 73.5(4) . 6_565
C92 C86 Sm7 88.3(5) . .
C87 C86 Sm7 80.7(4) . .
C85 C86 Sm7 65.5(4) . .
C92 C86 Sm2 70.5(3) . .
C87 C86 Sm2 77.3(4) . .
C85 C86 Sm2 89.9(3) . .
C92 C86 Sm2 67.3(3) . 6_565
C87 C86 Sm2 86.1(4) . 6_565
C85 C86 Sm2 84.1(3) . 6_565
C86 C87 C69 107.0(7) . .
C86 C87 C88 127.3(7) . .
C69 C87 C88 117.6(7) . .
C86 C87 Sm7 78.6(4) . 6_565
C69 C87 Sm7 70.4(5) . 6_565
C88 C87 Sm7 90.7(5) . 6_565
C86 C87 Sm3 99.9(3) . 6_565
C69 C87 Sm3 80.5(3) . 6_565
C88 C87 Sm3 63.6(4) . 6_565
C86 C87 Sm2 71.9(3) . .
C69 C87 Sm2 92.8(3) . .
C88 C87 Sm2 79.0(4) . .
C86 C87 Sm7 68.7(3) . .
C69 C87 Sm7 71.8(5) . .
C88 C87 Sm7 99.2(5) . .
C86 C87 Sm2 64.8(3) . 6_565
C69 C87 Sm2 92.0(3) . 6_565
C88 C87 Sm2 86.2(4) . 6_565
C72 C88 C89 125.3(10) . .
C72 C88 C87 118.2(7) . .
C89 C88 C87 104.7(12) . .
C72 C88 Sm3 71.2(4) . 6_565
C89 C88 Sm3 84.4(6) . 6_565
C87 C88 Sm3 81.1(5) . 6_565
C72 C88 Sm2 98.1(5) . .
C89 C88 Sm2 65.8(6) . .
C87 C88 Sm2 69.6(5) . .
C72 C88 Sm7 89.0(5) . 6_565
C89 C88 Sm7 86.1(7) . 6_565
C87 C88 Sm7 58.1(5) . 6_565
C88 C89 C90 133.0(13) . .
C88 C89 C75 112.4(10) . .
C90 C89 C75 104.3(7) . .
C88 C89 Sm2 84.2(6) . .
C90 C89 Sm2 70.6(4) . .
C75 C89 Sm2 84.8(5) . .
C88 C89 Sm3 62.7(5) . 6_565
C90 C89 Sm3 99.5(5) . 6_565
C75 C89 Sm3 77.6(5) . 6_565
C88 C89 Sm2 88.2(6) . 6_565
C90 C89 Sm2 64.3(4) . 6_565
C75 C89 Sm2 88.0(5) . 6_565
C88 C89 Sm6 100.9(7) . .
C90 C89 Sm6 65.1(4) . .
C75 C89 Sm6 69.9(5) . .
C91 C90 C89 110.5(9) . .
C91 C90 C92 121.5(7) . .
C89 C90 C92 117.3(7) . .
C91 C90 Sm2 86.5(3) . .
C89 C90 Sm2 76.9(4) . .
C92 C90 Sm2 74.0(3) . .
C91 C90 Sm2 84.4(3) . 6_565
C89 C90 Sm2 86.3(4) . 6_565
C92 C90 Sm2 67.7(3) . 6_565
C91 C90 Sm6 65.0(5) . .
C89 C90 Sm6 85.7(5) . .
C92 C90 Sm6 86.5(4) . .
C80 C91 C90 125.7(11) . .
C80 C91 C76 115.6(7) . .
C90 C91 C76 108.4(8) . .
C80 C91 Sm6 77.2(5) . .
C90 C91 Sm6 83.1(5) . .
C76 C91 Sm6 77.7(5) . .
C80 C91 Sm2 90.0(6) . .
C90 C91 Sm2 63.3(3) . .
C76 C91 Sm2 85.0(4) . .
C80 C91 Sm2 82.1(6) . 6_565
C90 C91 Sm2 66.0(3) . 6_565
C76 C91 Sm2 91.8(4) . 6_565
C82 C92 C86 124.6(12) . .
C82 C92 C90 107.5(12) . .
C86 C92 C90 115.1(7) . .
C82 C92 Sm2 74.5(7) . 6_565
C86 C92 Sm2 80.8(3) . 6_565
C90 C92 Sm2 78.6(3) . 6_565
C82 C92 Sm2 83.6(7) . .
C86 C92 Sm2 77.8(3) . .
C90 C92 Sm2 71.9(3) . .
C82 C92 Sm7 80.9(7) . .
C86 C92 Sm7 62.8(3) . .
C90 C92 Sm7 94.1(4) . .
C82 C92 Sm6 72.3(8) . .
C86 C92 Sm6 96.2(4) . .
C90 C92 Sm6 63.6(3) . .
C82 C92 Sm7 90.4(7) . 6_565
C86 C92 Sm7 59.6(4) . 6_565
C90 C92 Sm7 86.8(4) . 6_565
N1 Ni1 N3 177.90(8) . .
N1 Ni1 N2 89.98(4) . 6_565
N3 Ni1 N2 89.97(4) . 6_565
N1 Ni1 N2 89.98(4) . .
N3 Ni1 N2 89.97(4) . .
N2 Ni1 N2 177.37(8) 6_565 .
C94 N1 C94 104.15(17) . 6_565
C94 N1 Ni1 127.91(9) . .
C94 N1 Ni1 127.91(9) 6_565 .
C96 N2 C99 104.24(12) . .
C96 N2 Ni1 127.98(10) . .
C99 N2 Ni1 127.77(10) . .
C101 N3 C101 103.79(17) 6_565 .
C101 N3 Ni1 128.02(8) 6_565 .
C101 N3 Ni1 128.02(8) . .
C93 C93 C94 106.23(9) 6_565 .
C93 C93 C103 128.83(9) 6_565 .
C94 C93 C103 124.86(14) . .
N1 C94 C95 125.18(14) . .
N1 C94 C93 111.69(13) . .
C95 C94 C93 123.11(14) . .
C94 C95 C96 123.91(14) . .
N2 C96 C95 124.99(13) . .
N2 C96 C97 111.51(13) . .
C95 C96 C97 123.49(14) . .
C98 C97 C96 106.38(13) . .
C98 C97 C105 129.26(15) . .
C96 C97 C105 124.31(15) . .
C97 C98 C99 106.33(13) . .
C97 C98 C107 129.51(14) . .
C99 C98 C107 124.11(14) . .
C100 C99 N2 125.23(13) . .
C100 C99 C98 123.21(13) . .
N2 C99 C98 111.54(13) . .
C99 C100 C101 124.06(14) . .
C100 C101 N3 124.89(13) . .
C100 C101 C102 123.28(13) . .
N3 C101 C102 111.79(13) . .
C102 C102 C101 106.31(8) 6_565 .
C102 C102 C109 128.71(9) 6_565 .
C101 C102 C109 124.67(14) . .
C93 C103 C104 113.15(15) . .
C97 C105 C106 112.76(15) . .
C98 C107 C108 112.90(15) . .
C102 C109 C110 111.46(14) . .
C116 C111 C112 121.5(2) . .
C116 C111 Cl1 119.4(2) . .
C112 C111 Cl1 119.1(2) . .
C113 C112 C111 119.0(2) . .
C112 C113 C114 120.5(3) . .
C115 C114 C113 120.5(3) . .
C114 C115 C116 119.8(2) . .
C111 C116 C115 118.7(2) . .
C122 C117 C118 119.0(16) . .
C122 C117 Cl2 118.6(3) . .
C118 C117 Cl2 122.3(16) . .
C119 C118 C117 120.8(14) . .
C118 C119 C120 120.5(5) . .
C119 C120 C121 120.3(5) . .
C120 C121 C122 120.3(4) . .
C121 C122 C117 119.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 C6 2.503(4) .
Sm1 C6 2.510(3) 6_565
Sm1 C1 2.512(4) 6_565
Sm1 C1 2.563(4) .
Sm2 C92 2.472(5) 6_565
Sm2 C82 2.489(15) 6_565
Sm2 C90 2.516(5) .
Sm2 C92 2.544(5) .
Sm2 C89 2.599(9) .
Sm2 C90 2.619(5) 6_565
Sm3 C83 2.227(16) .
Sm3 C72 2.272(6) 6_565
Sm3 C88 2.335(9) 6_565
Sm3 C62 2.337(7) .
Sm3 C84 2.450(6) .
Sm3 C73 2.533(7) 6_565
Sm3 C87 2.576(6) 6_565
Sm4 C2 2.394(5) 6_565
Sm4 C2 2.394(5) .
Sm4 C13 2.429(5) 6_565
Sm4 C13 2.429(5) .
Sm5 C9 2.359(14) 6_565
Sm5 C4 2.426(10) .
Sm5 C3 2.438(12) .
Sm5 C10 2.552(12) 6_565
Sm5 C28 2.559(6) 6_565
Sm6 C91 2.428(10) 6_565
Sm6 C91 2.428(10) .
Sm6 C80 2.524(16) .
Sm6 C80 2.524(16) 6_565
Sm6 C76 2.540(14) 6_565
Sm6 C76 2.540(14) .
Sm7 C85 2.401(9) .
Sm7 C69 2.405(12) 6_565
Sm7 C68 2.448(13) .
Sm7 C68 2.462(13) 6_565
Sm7 C87 2.470(8) 6_565
Sm7 C85 2.592(9) 6_565
Sm8 C21 2.21(3) .
Sm8 C8 2.29(3) 6_565
Sm8 C5 2.32(3) .
Sm8 C7 2.32(3) 6_565
Sm9 C18 2.267(13) .
Sm9 C19 2.373(13) .
Sm9 C8 2.402(14) 6_565
Sm9 C28 2.406(16) 6_565
Sm9 C25 2.411(13) 6_565
Sm9 C9 2.416(18) 6_565
C1 C2 1.439(8) .
C1 C10 1.455(14) .
C1 C6 1.457(9) .
C1 Sm5 2.830(6) 6_565
C1 Sm8 3.02(2) 6_565
C2 C13 1.419(9) .
C2 C3 1.462(16) .
C2 Sm1 2.747(4) 6_565
C3 C15 1.425(11) .
C3 C4 1.447(15) .
C3 Sm1 2.935(12) 6_565
C4 C18 1.324(13) .
C4 C5 1.503(13) .
C4 Sm1 3.066(11) 6_565
C5 C6 1.389(16) .
C5 C21 1.434(7) .
C5 Sm1 2.732(4) 6_565
C6 C7 1.482(10) .
C6 Sm1 2.510(3) 6_565
C6 Sm8 2.75(3) 6_565
C6 Sm5 2.999(7) 6_565
C7 C8 1.410(8) .
C7 C22 1.492(14) .
C7 Sm8 2.32(3) 6_565
C7 Sm1 2.661(5) 6_565
C7 Sm5 2.852(7) 6_565
C7 Sm9 2.878(18) 6_565
C8 C25 1.393(9) .
C8 C9 1.431(17) .
C8 Sm8 2.29(3) 6_565
C8 Sm9 2.402(14) 6_565
C8 Sm5 2.638(6) 6_565
C8 Sm1 2.890(5) 6_565
C9 C10 1.39(2) .
C9 C28 1.45(2) .
C9 Sm5 2.359(14) 6_565
C9 Sm9 2.416(18) 6_565
C9 Sm8 2.51(3) 6_565
C9 Sm1 2.785(15) 6_565
C10 C11 1.461(12) .
C10 Sm5 2.552(12) 6_565
C10 Sm1 2.709(12) 6_565
C10 Sm8 2.94(3) 6_565
C10 Sm9 3.045(18) 6_565
C11 C29 1.420(10) .
C11 C12 1.426(13) .
C11 Sm5 2.729(7) 6_565
C11 Sm1 3.067(6) 6_565
C12 C32 1.399(16) .
C12 C13 1.422(11) .
C13 C14 1.436(11) .
C14 C34 1.403(12) .
C14 C15 1.423(9) .
C15 C16 1.453(10) .
C16 C17 1.368(8) .
C16 C36 1.483(9) .
C17 C18 1.445(8) .
C17 C39 1.448(8) .
C18 C19 1.452(7) .
C19 C20 1.404(9) .
C19 C40 1.424(10) .
C20 C21 1.421(8) .
C20 C43 1.494(8) .
C21 C22 1.312(15) .
C21 Sm8 2.96(3) 6_565
C21 Sm1 2.985(4) 6_565
C22 C23 1.479(7) .
C22 Sm8 2.52(3) 6_565
C22 Sm1 2.950(4) 6_565
C23 C24 1.380(8) .
C23 C44 1.455(8) .
C23 Sm8 2.67(2) 6_565
C23 Sm9 3.063(18) 6_565
C24 C25 1.447(10) .
C24 C47 1.454(11) .
C24 Sm8 2.791(17) 6_565
C24 Sm9 2.809(16) 6_565
C25 C26 1.453(9) .
C25 Sm9 2.411(13) 6_565
C25 Sm8 2.57(2) 6_565
C25 Sm5 3.055(8) 6_565
C26 C27 1.427(11) .
C26 C48 1.442(12) .
C26 Sm9 2.532(15) 6_565
C27 C28 1.385(10) .
C27 C51 1.454(9) .
C27 Sm9 2.450(18) 6_565
C27 Sm5 3.001(8) 6_565
C28 C29 1.470(10) .
C28 Sm9 2.406(16) 6_565
C28 Sm5 2.559(6) 6_565
C28 Sm8 2.94(3) 6_565
C29 C30 1.438(11) .
C29 Sm5 2.730(7) 6_565
C29 Sm9 2.958(17) 6_565
C30 C31 1.384(13) .
C30 C52 1.435(10) .
C31 C32 1.470(13) .
C31 C55 1.475(15) .
C32 C33 1.50(3) .
C33 C34 1.40(3) .
C33 C56 1.442(11) .
C34 C35 1.452(14) .
C35 C58 1.433(12) .
C35 C36 1.477(11) .
C36 C37 1.398(11) .
C37 C38 1.451(10) .
C37 C60 1.486(10) .
C38 C39 1.426(9) .
C38 C63 1.458(9) .
C39 C40 1.399(9) .
C40 C41 1.399(10) .
C41 C42 1.33(2) .
C41 C64 1.480(15) .
C42 C66 1.403(12) .
C42 C43 1.454(12) .
C43 C44 1.443(9) .
C44 C45 1.448(8) .
C45 C67 1.447(8) .
C45 C46 1.472(8) .
C46 C47 1.352(13) .
C46 C70 1.444(9) .
C47 C48 1.473(17) .
C48 C49 1.358(11) .
C49 C71 1.413(11) .
C49 C50 1.444(10) .
C50 C51 1.377(10) .
C50 C73 1.431(10) .
C50 Sm3 3.012(7) 6_565
C51 C52 1.468(11) .
C51 Sm9 2.99(2) 6_565
C52 C53 1.489(12) .
C53 C54 1.453(12) .
C53 C74 1.466(11) .
C54 C55 1.446(10) .
C54 C77 1.474(18) .
C55 C56 1.418(13) .
C56 C57 1.425(9) .
C57 C58 1.374(12) .
C57 C78 1.465(9) .
C58 C59 1.469(13) .
C59 C60 1.396(13) .
C59 C79 1.459(14) .
C60 C61 1.406(12) .
C61 C62 1.384(13) .
C61 C81 1.467(12) .
C62 C63 1.450(12) .
C62 C83 1.48(3) .
C63 C64 1.378(11) .
C64 C65 1.467(11) .
C65 C84 1.365(11) .
C65 C66 1.466(12) .
C66 C67 1.400(8) .
C67 C68 1.421(13) .
C67 Sm7 2.881(16) 6_565
C68 C69 1.40(2) .
C68 C85 1.436(12) .
C68 Sm7 2.462(13) 6_565
C69 C70 1.389(10) .
C69 C87 1.433(9) .
C69 Sm7 2.405(12) 6_565
C69 Sm3 2.734(6) 6_565
C70 C71 1.461(11) .
C70 Sm3 2.763(6) 6_565
C70 Sm7 2.808(14) 6_565
C71 C72 1.436(9) .
C71 Sm3 2.605(6) 6_565
C72 C88 1.272(17) .
C72 C73 1.504(11) .
C72 Sm3 2.272(6) 6_565
C73 C74 1.345(11) .
C73 Sm3 2.533(7) 6_565
C74 C75 1.447(12) .
C74 Sm3 2.670(8) 6_565
C75 C76 1.401(12) .
C75 C89 1.546(18) .
C75 Sm3 2.740(7) 6_565
C76 C91 1.424(14) .
C76 C77 1.455(17) .
C77 C78 1.33(2) .
C78 C79 1.50(2) .
C79 C80 1.384(18) .
C80 C91 1.415(15) .
C80 C81 1.478(19) .
C80 Sm2 3.006(12) 6_565
C81 C82 1.34(2) .
C81 Sm2 2.830(7) 6_565
C82 C92 1.39(2) .
C82 C83 1.43(3) .
C82 Sm2 2.489(15) 6_565
C83 C84 1.46(2) .
C83 Sm2 2.740(18) 6_565
C84 C85 1.428(11) .
C84 Sm2 3.064(6) 6_565
C85 C86 1.463(11) .
C85 Sm7 2.592(9) 6_565
C85 Sm2 2.887(6) 6_565
C86 C92 1.415(12) .
C86 C87 1.422(18) .
C86 Sm7 2.595(8) 6_565
C86 Sm2 2.645(4) 6_565
C87 C88 1.505(17) .
C87 Sm7 2.470(8) 6_565
C87 Sm3 2.576(6) 6_565
C87 Sm2 2.917(6) 6_565
C88 C89 1.428(12) .
C88 Sm3 2.335(9) 6_565
C88 Sm7 2.909(14) 6_565
C89 C90 1.430(12) .
C89 Sm3 2.617(10) 6_565
C89 Sm2 2.901(9) 6_565
C90 C91 1.415(10) .
C90 C92 1.484(10) .
C90 Sm2 2.619(5) 6_565
C91 Sm2 2.853(6) 6_565
C92 Sm2 2.472(5) 6_565
C92 Sm7 3.005(12) 6_565
Ni1 N1 1.9589(18) .
Ni1 N3 1.9593(18) .
Ni1 N2 1.9621(12) 6_565
Ni1 N2 1.9621(12) .
N1 C94 1.3775(18) .
N1 C94 1.3775(18) 6_565
N2 C96 1.3766(19) .
N2 C99 1.3773(19) .
N3 C101 1.3790(18) 6_565
N3 C101 1.3790(17) .
C93 C93 1.365(3) 6_565
C93 C94 1.446(2) .
C93 C103 1.496(2) .
C94 C95 1.378(2) .
C95 C96 1.380(2) .
C96 C97 1.449(2) .
C97 C98 1.358(2) .
C97 C105 1.502(2) .
C98 C99 1.448(2) .
C98 C107 1.500(2) .
C99 C100 1.375(2) .
C100 C101 1.377(2) .
C101 C102 1.444(2) .
C102 C102 1.359(3) 6_565
C102 C109 1.497(2) .
C103 C104 1.534(3) .
C105 C106 1.527(3) .
C107 C108 1.532(3) .
C109 C110 1.531(3) .
Cl1 C111 1.726(3) .
C111 C116 1.388(4) .
C111 C112 1.392(4) .
C112 C113 1.383(4) .
C113 C114 1.390(4) .
C114 C115 1.381(4) .
C115 C116 1.410(4) .
Cl2 C117 1.735(4) .
C117 C122 1.392(5) .
C117 C118 1.41(3) .
C118 C119 1.35(5) .
C119 C120 1.374(7) .
C120 C121 1.380(7) .
C121 C122 1.390(6) .
