#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:12:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178553 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/61/4066145.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_4066145
loop_
_publ_author_name
'Panda, Tarun K.'
'Kaneko, Hiroshi'
'Pal, Kuntal'
'Tsurugi, Hayato'
'Mashima, Kazushi'
_publ_section_title
;
 Salt Metathesis and Direct Reduction Reactions Leading to Group 3 Metal
 Complexes with
 aN,N′-Bis(2,6-diisopropylphenyl)-1,4-diaza-1,3-butadiene Ligand
 and Their Solid-State Structures
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2610
_journal_paper_doi               10.1021/om1003144
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C68 H104 Cl2 La2 N4 O4, C4 H8 O'
_chemical_formula_sum            'C72 H112 Cl2 La2 N4 O5'
_chemical_formula_weight         1462.38
_chemical_name_common            5
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.378(5)
_cell_angle_beta                 105.432(5)
_cell_angle_gamma                97.609(5)
_cell_formula_units_Z            2
_cell_length_a                   13.005(5)
_cell_length_b                   13.829(5)
_cell_length_c                   21.319(5)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     3652(2)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXan (Rigaku/MSC, 2004)'
_computing_molecular_graphics    Ortep-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57153
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.8521
_exptl_absorpt_correction_T_min  0.7941
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.134
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         16537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0375
_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)+(0.0190P)²+7.3085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                13017
_reflns_number_total             16537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1003144_si_002.cif
_cod_data_source_block           complex5
_cod_database_code               4066145
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
La1 La 0.415067(15) 0.133722(15) 0.468347(10) 0.02081(6) Uani 1 1 d .
La2 La 0.668254(14) 0.560829(13) -0.005503(9) 0.01464(5) Uani 1 1 d .
Cl1 Cl 0.49197(8) -0.03127(7) 0.41726(4) 0.0312(2) Uani 1 1 d .
Cl2 Cl 0.54967(6) 0.51366(7) 0.08734(4) 0.02574(19) Uani 1 1 d .
O1 O 0.2432(2) 0.0035(2) 0.45792(14) 0.0356(7) Uani 1 1 d .
O2 O 0.3169(2) 0.2216(2) 0.53874(15) 0.0463(8) Uani 1 1 d .
O3 O 0.59556(19) 0.72707(17) -0.00245(12) 0.0256(5) Uani 1 1 d .
O4 O 0.68326(19) 0.61072(18) -0.11925(12) 0.0261(5) Uani 1 1 d .
O5 O 0.7693(3) 0.9497(3) 0.32064(17) 0.0699(11) Uani 1 1 d .
N1 N 0.3308(2) 0.1915(2) 0.36790(14) 0.0203(6) Uani 1 1 d .
N2 N 0.5475(2) 0.2592(2) 0.46021(14) 0.0205(6) Uani 1 1 d .
N3 N 0.8302(2) 0.62183(19) 0.07313(13) 0.0161(5) Uani 1 1 d .
N4 N 0.7587(2) 0.42640(19) 0.00505(14) 0.0182(6) Uani 1 1 d .
C1 C 0.3715(3) 0.2893(2) 0.39061(16) 0.0212(7) Uani 1 1 d .
H1 H 0.3276 0.3363 0.3761 0.025 Uiso 1 1 calc R
C2 C 0.4712(3) 0.3204(3) 0.43264(17) 0.0221(7) Uani 1 1 d .
H2 H 0.4904 0.3872 0.4440 0.026 Uiso 1 1 calc R
C3 C 0.6571(3) 0.3041(2) 0.47613(17) 0.0223(7) Uani 1 1 d .
C4 C 0.7083(3) 0.3205(3) 0.42620(19) 0.0279(8) Uani 1 1 d .
C5 C 0.8167(3) 0.3634(3) 0.4422(2) 0.0348(9) Uani 1 1 d .
H5 H 0.8503 0.3752 0.4092 0.042 Uiso 1 1 calc R
C6 C 0.8741(3) 0.3885(3) 0.5066(2) 0.0409(10) Uani 1 1 d .
H6 H 0.9463 0.4161 0.5169 0.049 Uiso 1 1 calc R
C7 C 0.8242(3) 0.3725(3) 0.5558(2) 0.0361(9) Uani 1 1 d .
H7 H 0.8635 0.3899 0.5990 0.043 Uiso 1 1 calc R
C8 C 0.7155(3) 0.3305(3) 0.54185(18) 0.0265(8) Uani 1 1 d .
C9 C 0.6624(3) 0.3179(3) 0.59715(19) 0.0308(9) Uani 1 1 d .
H9 H 0.5920 0.2775 0.5789 0.037 Uiso 1 1 calc R
C10 C 0.6419(5) 0.4156(4) 0.6227(3) 0.0744(19) Uani 1 1 d .
H10A H 0.7096 0.4562 0.6428 0.112 Uiso 1 1 calc R
H10B H 0.6019 0.4050 0.6543 0.112 Uiso 1 1 calc R
H10C H 0.6014 0.4473 0.5872 0.112 Uiso 1 1 calc R
C11 C 0.7243(5) 0.2662(5) 0.6525(3) 0.079(2) Uani 1 1 d .
H11A H 0.7377 0.2050 0.6357 0.118 Uiso 1 1 calc R
H11B H 0.6828 0.2542 0.6833 0.118 Uiso 1 1 calc R
H11C H 0.7917 0.3063 0.6738 0.118 Uiso 1 1 calc R
C12 C 0.6481(3) 0.2893(3) 0.35527(19) 0.0327(9) Uani 1 1 d .
H12 H 0.5719 0.2706 0.3535 0.039 Uiso 1 1 calc R
C13 C 0.6861(5) 0.1998(4) 0.3307(2) 0.0674(16) Uani 1 1 d .
H13A H 0.7606 0.2156 0.3314 0.101 Uiso 1 1 calc R
H13B H 0.6436 0.1794 0.2869 0.101 Uiso 1 1 calc R
H13C H 0.6784 0.1479 0.3584 0.101 Uiso 1 1 calc R
C14 C 0.6535(4) 0.3711(4) 0.3106(2) 0.0594(14) Uani 1 1 d .
H14A H 0.6231 0.4248 0.3247 0.089 Uiso 1 1 calc R
H14B H 0.6136 0.3476 0.2667 0.089 Uiso 1 1 calc R
H14C H 0.7274 0.3928 0.3120 0.089 Uiso 1 1 calc R
C15 C 0.2397(3) 0.1737(2) 0.31252(16) 0.0198(7) Uani 1 1 d .
C16 C 0.2490(3) 0.1203(2) 0.25634(17) 0.0214(7) Uani 1 1 d .
C17 C 0.1598(3) 0.0996(2) 0.20171(18) 0.0246(8) Uani 1 1 d .
H17 H 0.1663 0.0650 0.1649 0.030 Uiso 1 1 calc R
C18 C 0.0619(3) 0.1292(3) 0.20103(18) 0.0247(8) Uani 1 1 d .
H18 H 0.0034 0.1155 0.1641 0.030 Uiso 1 1 calc R
C19 C 0.0523(3) 0.1796(3) 0.25617(18) 0.0238(7) Uani 1 1 d .
H19 H -0.0137 0.1989 0.2559 0.029 Uiso 1 1 calc R
C20 C 0.1387(3) 0.2024(2) 0.31221(17) 0.0209(7) Uani 1 1 d .
C21 C 0.1182(3) 0.2555(3) 0.37044(17) 0.0251(8) Uani 1 1 d .
H21 H 0.1826 0.2583 0.4073 0.030 Uiso 1 1 calc R
C22 C 0.0220(4) 0.2021(4) 0.3907(2) 0.0479(12) Uani 1 1 d .
H22A H -0.0429 0.2010 0.3561 0.072 Uiso 1 1 calc R
H22B H 0.0153 0.2357 0.4294 0.072 Uiso 1 1 calc R
H22C H 0.0337 0.1362 0.3993 0.072 Uiso 1 1 calc R
C23 C 0.0997(3) 0.3608(3) 0.3576(2) 0.0390(10) Uani 1 1 d .
H23A H 0.1607 0.3950 0.3464 0.059 Uiso 1 1 calc R
H23B H 0.0910 0.3932 0.3961 0.059 Uiso 1 1 calc R
H23C H 0.0360 0.3602 0.3222 0.059 Uiso 1 1 calc R
C24 C 0.3527(3) 0.0819(3) 0.25499(18) 0.0252(8) Uani 1 1 d .
H24 H 0.4082 0.1076 0.2952 0.030 Uiso 1 1 calc R
C25 C 0.3365(3) -0.0298(3) 0.2532(2) 0.0354(9) Uani 1 1 d .
H25A H 0.3169 -0.0500 0.2915 0.053 Uiso 1 1 calc R
H25B H 0.4023 -0.0530 0.2519 0.053 Uiso 1 1 calc R
H25C H 0.2801 -0.0564 0.2150 0.053 Uiso 1 1 calc R
C26 C 0.3933(4) 0.1152(3) 0.1966(2) 0.0467(12) Uani 1 1 d .
H26A H 0.3392 0.0919 0.1566 0.070 Uiso 1 1 calc R
H26B H 0.4583 0.0891 0.1974 0.070 Uiso 1 1 calc R
H26C H 0.4075 0.1854 0.1994 0.070 Uiso 1 1 calc R
C27 C 0.2319(3) -0.0670(3) 0.5050(2) 0.0445(11) Uani 1 1 d .
H27A H 0.2557 -0.0359 0.5491 0.053 Uiso 1 1 calc R
H27B H 0.2738 -0.1193 0.5021 0.053 Uiso 1 1 calc R
C28 C 0.1140(4) -0.1055(4) 0.4868(2) 0.0477(12) Uani 1 1 d .
H28A H 0.0755 -0.0641 0.5073 0.057 Uiso 1 1 calc R
H28B H 0.1014 -0.1716 0.4995 0.057 Uiso 1 1 calc R
C29 C 0.0794(4) -0.1035(4) 0.4137(2) 0.0508(12) Uani 1 1 d .
H29A H 0.0094 -0.0822 0.3995 0.061 Uiso 1 1 calc R
H29B H 0.0752 -0.1680 0.3926 0.061 Uiso 1 1 calc R
C30 C 0.1651(4) -0.0316(3) 0.3973(2) 0.0424(10) Uani 1 1 d .
H30A H 0.1987 -0.0636 0.3683 0.051 Uiso 1 1 calc R
H30B H 0.1335 0.0223 0.3760 0.051 Uiso 1 1 calc R
C31 C 0.3463(5) 0.3197(5) 0.5650(4) 0.096(3) Uani 1 1 d .
H31A H 0.3970 0.3236 0.6079 0.115 Uiso 1 1 calc R
H31B H 0.3803 0.3584 0.5370 0.115 Uiso 1 1 calc R
C32 C 0.2521(6) 0.3557(5) 0.5693(5) 0.114(3) Uani 1 1 d .
H32A H 0.2210 0.3861 0.5298 0.137 Uiso 1 1 calc R
H32B H 0.2683 0.4040 0.6062 0.137 Uiso 1 1 calc R
C33 C 0.1767(5) 0.2717(5) 0.5776(3) 0.088(2) Uani 1 1 d .
H33A H 0.1032 0.2776 0.5540 0.105 Uiso 1 1 calc R
H33B H 0.1805 0.2666 0.6234 0.105 Uiso 1 1 calc R
C34 C 0.2126(4) 0.1847(4) 0.5502(3) 0.0588(14) Uani 1 1 d .
H34A H 0.2207 0.1346 0.5809 0.071 Uiso 1 1 calc R
H34B H 0.1607 0.1573 0.5097 0.071 Uiso 1 1 calc R
C35 C 0.8875(2) 0.5773(2) 0.03590(16) 0.0159(6) Uani 1 1 d .
H35 H 0.9518 0.6120 0.0325 0.019 Uiso 1 1 calc R
C36 C 0.8543(2) 0.4853(2) 0.00396(16) 0.0182(7) Uani 1 1 d .
H36 H 0.8976 0.4611 -0.0195 0.022 Uiso 1 1 calc R
C37 C 0.7512(2) 0.3232(2) -0.00676(17) 0.0180(7) Uani 1 1 d .
C38 C 0.7655(2) 0.2656(2) 0.04774(17) 0.0210(7) Uani 1 1 d .
C39 C 0.7516(3) 0.1640(3) 0.03658(19) 0.0264(8) Uani 1 1 d .
H39 H 0.7617 0.1258 0.0720 0.032 Uiso 1 1 calc R
C40 C 0.7233(3) 0.1192(3) -0.0258(2) 0.0286(8) Uani 1 1 d .
H40 H 0.7131 0.0513 -0.0322 0.034 Uiso 1 1 calc R
C41 C 0.7100(3) 0.1755(3) -0.07873(19) 0.0258(8) Uani 1 1 d .
H41 H 0.6919 0.1448 -0.1207 0.031 Uiso 1 1 calc R
C42 C 0.7234(3) 0.2776(2) -0.07037(17) 0.0211(7) Uani 1 1 d .
C43 C 0.7113(3) 0.3353(3) -0.13036(17) 0.0248(8) Uani 1 1 d .
H43 H 0.7147 0.4041 -0.1159 0.030 Uiso 1 1 calc R
C44 C 0.8050(3) 0.3290(3) -0.1606(2) 0.0342(9) Uani 1 1 d .
H44A H 0.8720 0.3528 -0.1286 0.051 Uiso 1 1 calc R
H44B H 0.7971 0.3680 -0.1973 0.051 Uiso 1 1 calc R
H44C H 0.8046 0.2621 -0.1748 0.051 Uiso 1 1 calc R
C45 C 0.6033(3) 0.3048(3) -0.18101(19) 0.0330(9) Uani 1 1 d .
H45A H 0.5963 0.2369 -0.1954 0.050 Uiso 1 1 calc R
H45B H 0.5996 0.3436 -0.2176 0.050 Uiso 1 1 calc R
H45C H 0.5460 0.3145 -0.1620 0.050 Uiso 1 1 calc R
C46 C 0.7995(3) 0.3155(3) 0.11649(18) 0.0270(8) Uani 1 1 d .
H46 H 0.7631 0.3733 0.1154 0.032 Uiso 1 1 calc R
C47 C 0.7684(3) 0.2526(3) 0.1677(2) 0.0403(10) Uani 1 1 d .
H47A H 0.6924 0.2291 0.1538 0.060 Uiso 1 1 calc R
H47B H 0.7856 0.2911 0.2086 0.060 Uiso 1 1 calc R
H47C H 0.8077 0.1980 0.1728 0.060 Uiso 1 1 calc R
C48 C 0.9222(3) 0.3517(3) 0.13740(19) 0.0323(9) Uani 1 1 d .
H48A H 0.9604 0.2969 0.1372 0.048 Uiso 1 1 calc R
H48B H 0.9425 0.3840 0.1806 0.048 Uiso 1 1 calc R
H48C H 0.9399 0.3967 0.1075 0.048 Uiso 1 1 calc R
C49 C 0.8904(2) 0.7021(2) 0.11774(16) 0.0180(7) Uani 1 1 d .
C50 C 0.9111(3) 0.6928(3) 0.18519(18) 0.0238(7) Uani 1 1 d .
C51 C 0.9726(3) 0.7702(3) 0.22881(19) 0.0314(9) Uani 1 1 d .
H51 H 0.9862 0.7643 0.2735 0.038 Uiso 1 1 calc R
C52 C 1.0141(3) 0.8560(3) 0.2066(2) 0.0326(9) Uani 1 1 d .
H52 H 1.0573 0.9062 0.2361 0.039 Uiso 1 1 calc R
C53 C 0.9906(3) 0.8657(3) 0.14099(19) 0.0279(8) Uani 1 1 d .
H53 H 1.0171 0.9238 0.1264 0.033 Uiso 1 1 calc R
C54 C 0.9283(3) 0.7912(2) 0.09533(17) 0.0199(7) Uani 1 1 d .
C55 C 0.9015(3) 0.8096(2) 0.02315(17) 0.0214(7) Uani 1 1 d .
H55 H 0.8516 0.7527 -0.0011 0.026 Uiso 1 1 calc R
C56 C 0.8442(3) 0.8996(3) 0.0092(2) 0.0320(9) Uani 1 1 d .
H56A H 0.8921 0.9571 0.0311 0.048 Uiso 1 1 calc R
H56B H 0.7810 0.8920 0.0248 0.048 Uiso 1 1 calc R
H56C H 0.8237 0.9060 -0.0370 0.048 Uiso 1 1 calc R
C57 C 1.0002(3) 0.8201(3) -0.0033(2) 0.0299(8) Uani 1 1 d .
H57A H 1.0493 0.8772 0.0180 0.045 Uiso 1 1 calc R
H57B H 0.9780 0.8264 -0.0495 0.045 Uiso 1 1 calc R
H57C H 1.0353 0.7632 0.0049 0.045 Uiso 1 1 calc R
C58 C 0.8621(3) 0.6012(3) 0.21081(18) 0.0306(9) Uani 1 1 d .
H58 H 0.8400 0.5492 0.1752 0.037 Uiso 1 1 calc R
C59 C 0.7613(3) 0.6213(3) 0.2299(2) 0.0436(11) Uani 1 1 d .
H59A H 0.7292 0.5629 0.2445 0.065 Uiso 1 1 calc R
H59B H 0.7106 0.6408 0.1928 0.065 Uiso 1 1 calc R
H59C H 0.7808 0.6726 0.2645 0.065 Uiso 1 1 calc R
C60 C 0.9424(4) 0.5650(3) 0.2680(2) 0.0498(12) Uani 1 1 d .
H60A H 1.0057 0.5541 0.2553 0.075 Uiso 1 1 calc R
H60B H 0.9098 0.5049 0.2802 0.075 Uiso 1 1 calc R
H60C H 0.9623 0.6133 0.3045 0.075 Uiso 1 1 calc R
C61 C 0.5135(3) 0.7600(3) -0.0537(2) 0.0298(8) Uani 1 1 d .
H61A H 0.4422 0.7288 -0.0538 0.036 Uiso 1 1 calc R
H61B H 0.5248 0.7459 -0.0961 0.036 Uiso 1 1 calc R
C62 C 0.5267(3) 0.8692(3) -0.0374(2) 0.0323(9) Uani 1 1 d .
H62A H 0.4591 0.8941 -0.0541 0.039 Uiso 1 1 calc R
H62B H 0.5810 0.9038 -0.0552 0.039 Uiso 1 1 calc R
C63 C 0.5621(3) 0.8799(3) 0.0370(2) 0.0319(9) Uani 1 1 d .
H63A H 0.5031 0.8935 0.0542 0.038 Uiso 1 1 calc R
H63B H 0.6220 0.9326 0.0529 0.038 Uiso 1 1 calc R
C64 C 0.5962(4) 0.7816(3) 0.0572(2) 0.0378(10) Uani 1 1 d .
H64A H 0.6677 0.7912 0.0875 0.045 Uiso 1 1 calc R
H64B H 0.5460 0.7469 0.0780 0.045 Uiso 1 1 calc R
C65 C 0.6011(3) 0.5846(3) -0.18144(18) 0.0302(8) Uani 1 1 d .
H65A H 0.5420 0.6218 -0.1844 0.036 Uiso 1 1 calc R
H65B H 0.5727 0.5154 -0.1855 0.036 Uiso 1 1 calc R
C66 C 0.6553(3) 0.6084(3) -0.2348(2) 0.0390(10) Uani 1 1 d .
H66A H 0.6402 0.6708 -0.2514 0.047 Uiso 1 1 calc R
H66B H 0.6316 0.5579 -0.2707 0.047 Uiso 1 1 calc R
C67 C 0.7751(3) 0.6126(3) -0.2004(2) 0.0377(10) Uani 1 1 d .
H67A H 0.7964 0.5480 -0.2002 0.045 Uiso 1 1 calc R
H67B H 0.8195 0.6553 -0.2210 0.045 Uiso 1 1 calc R
C68 C 0.7830(3) 0.6532(3) -0.13288(19) 0.0322(9) Uani 1 1 d .
H68A H 0.8451 0.6348 -0.1017 0.039 Uiso 1 1 calc R
H68B H 0.7896 0.7240 -0.1307 0.039 Uiso 1 1 calc R
C69 C 0.6586(5) 0.9171(5) 0.2869(3) 0.0808(19) Uani 1 1 d .
H69A H 0.6128 0.9572 0.3020 0.097 Uiso 1 1 calc R
H69B H 0.6380 0.8497 0.2949 0.097 Uiso 1 1 calc R
C70 C 0.6468(4) 0.9254(6) 0.2176(3) 0.090(2) Uani 1 1 d .
H70A H 0.6076 0.9789 0.2027 0.107 Uiso 1 1 calc R
H70B H 0.6072 0.8654 0.1927 0.107 Uiso 1 1 calc R
C71 C 0.7558(4) 0.9437(4) 0.2087(3) 0.0587(14) Uani 1 1 d .
H71A H 0.7602 0.9918 0.1772 0.070 Uiso 1 1 calc R
H71B H 0.7774 0.8839 0.1944 0.070 Uiso 1 1 calc R
C72 C 0.8234(4) 0.9819(4) 0.2755(2) 0.0571(13) Uani 1 1 d .
H72A H 0.8925 0.9584 0.2844 0.069 Uiso 1 1 calc R
H72B H 0.8363 1.0529 0.2786 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 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2870 2.4520 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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_3
N2 La1 N1 79.12(10) .
N2 La1 O2 101.36(10) .
N1 La1 O2 97.24(10) .
N2 La1 O1 169.36(9) .
N1 La1 O1 90.29(9) .
O2 La1 O1 78.73(10) .
N2 La1 C2 30.50(9) .
N1 La1 C2 56.25(10) .
O2 La1 C2 84.33(10) .
O1 La1 C2 140.12(9) .
N2 La1 C1 56.85(10) .
N1 La1 C1 30.03(10) .
O2 La1 C1 82.67(10) .
O1 La1 C1 112.89(9) .
C2 La1 C1 28.41(10) .
N2 La1 Cl1 99.86(8) .
N1 La1 Cl1 97.92(7) .
O2 La1 Cl1 155.87(8) .
O1 La1 Cl1 82.53(7) .
C2 La1 Cl1 119.75(8) .
C1 La1 Cl1 118.91(7) .
N2 La1 Cl1 107.10(7) 2_656
N1 La1 Cl1 171.05(7) 2_656
O2 La1 Cl1 87.93(8) 2_656
O1 La1 Cl1 83.54(6) 2_656
C2 La1 Cl1 131.89(7) 2_656
C1 La1 Cl1 158.84(7) 2_656
Cl1 La1 Cl1 74.91(3) 2_656
N4 La2 N3 77.83(9) .
N4 La2 O4 100.57(9) .
N3 La2 O4 108.96(8) .
N4 La2 O3 170.22(9) .
N3 La2 O3 92.39(8) .
O4 La2 O3 82.47(8) .
N4 La2 C36 30.92(9) .
N3 La2 C36 57.30(9) .
O4 La2 C36 85.88(9) .
O3 La2 C36 141.53(9) .
N4 La2 C35 57.26(9) .
N3 La2 C35 30.90(9) .
O4 La2 C35 89.21(9) .
O3 La2 C35 113.81(8) .
C36 La2 C35 29.27(9) .
N4 La2 Cl2 96.96(7) .
N3 La2 Cl2 94.88(7) .
O4 La2 Cl2 152.83(6) .
O3 La2 Cl2 83.74(6) .
C36 La2 Cl2 118.82(7) .
C35 La2 Cl2 117.81(7) .
N4 La2 Cl2 105.02(7) 2_665
N3 La2 Cl2 171.18(7) 2_665
O4 La2 Cl2 78.93(6) 2_665
O3 La2 Cl2 84.66(6) 2_665
C36 La2 Cl2 128.69(7) 2_665
C35 La2 Cl2 156.73(7) 2_665
Cl2 La2 Cl2 76.56(3) 2_665
La1 Cl1 La1 105.09(3) 2_656
La2 Cl2 La2 103.44(3) 2_665
C30 O1 C27 107.6(3) .
C30 O1 La1 124.1(2) .
C27 O1 La1 125.1(2) .
C31 O2 C34 107.6(4) .
C31 O2 La1 125.2(3) .
C34 O2 La1 126.5(3) .
C64 O3 C61 105.9(3) .
C64 O3 La2 123.8(2) .
C61 O3 La2 126.0(2) .
C68 O4 C65 108.2(3) .
C68 O4 La2 124.6(2) .
C65 O4 La2 126.25(19) .
C72 O5 C69 108.6(4) .
C1 N1 C15 117.3(3) .
C1 N1 La1 92.63(19) .
C15 N1 La1 144.3(2) .
C2 N2 C3 115.1(3) .
C2 N2 La1 92.9(2) .
C3 N2 La1 151.1(2) .
C35 N3 C49 115.6(2) .
C35 N3 La2 89.83(18) .
C49 N3 La2 146.6(2) .
C36 N4 C37 118.2(3) .
C36 N4 La2 90.80(18) .
C37 N4 La2 146.7(2) .
C2 C1 N1 124.5(3) .
C2 C1 La1 75.2(2) .
N1 C1 La1 57.34(16) .
C2 C1 H1 117.7 .
N1 C1 H1 117.7 .
La1 C1 H1 148.6 .
C1 C2 N2 125.4(3) .
C1 C2 La1 76.4(2) .
N2 C2 La1 56.58(16) .
C1 C2 H2 117.3 .
N2 C2 H2 117.3 .
La1 C2 H2 149.0 .
C4 C3 C8 119.8(3) .
C4 C3 N2 119.9(3) .
C8 C3 N2 120.3(3) .
C5 C4 C3 119.7(4) .
C5 C4 C12 119.6(3) .
C3 C4 C12 120.6(3) .
C6 C5 C4 120.5(4) .
C6 C5 H5 119.8 .
C4 C5 H5 119.8 .
C5 C6 C7 120.1(4) .
C5 C6 H6 120.0 .
C7 C6 H6 120.0 .
C6 C7 C8 121.2(4) .
C6 C7 H7 119.4 .
C8 C7 H7 119.4 .
C7 C8 C3 118.7(4) .
C7 C8 C9 119.6(3) .
C3 C8 C9 121.6(3) .
C11 C9 C10 110.2(4) .
C11 C9 C8 113.7(4) .
C10 C9 C8 111.1(4) .
C11 C9 H9 107.2 .
C10 C9 H9 107.2 .
C8 C9 H9 107.2 .
C9 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C9 C11 H11A 109.5 .
C9 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C9 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C13 C12 C14 110.8(4) .
C13 C12 C4 111.4(3) .
C14 C12 C4 113.1(4) .
C13 C12 H12 107.1 .
C14 C12 H12 107.1 .
C4 C12 H12 107.1 .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C12 C14 H14A 109.5 .
C12 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C12 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C20 C15 N1 122.8(3) .
C20 C15 C16 118.9(3) .
N1 C15 C16 118.2(3) .
C17 C16 C15 119.5(3) .
C17 C16 C24 118.9(3) .
C15 C16 C24 121.6(3) .
C18 C17 C16 121.5(3) .
C18 C17 H17 119.2 .
C16 C17 H17 119.2 .
C17 C18 C19 119.0(3) .
C17 C18 H18 120.5 .
C19 C18 H18 120.5 .
C18 C19 C20 122.0(3) .
C18 C19 H19 119.0 .
C20 C19 H19 119.0 .
C19 C20 C15 119.1(3) .
C19 C20 C21 117.4(3) .
C15 C20 C21 123.5(3) .
C20 C21 C23 111.8(3) .
C20 C21 C22 112.5(3) .
C23 C21 C22 109.2(3) .
C20 C21 H21 107.7 .
C23 C21 H21 107.7 .
C22 C21 H21 107.7 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C21 C23 H23A 109.5 .
C21 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C21 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C16 C24 C25 110.4(3) .
C16 C24 C26 112.1(3) .
C25 C24 C26 109.8(3) .
C16 C24 H24 108.2 .
C25 C24 H24 108.2 .
C26 C24 H24 108.2 .
C24 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C24 C26 H26A 109.5 .
C24 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C24 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
O1 C27 C28 104.6(3) .
O1 C27 H27A 110.8 .
C28 C27 H27A 110.8 .
O1 C27 H27B 110.8 .
C28 C27 H27B 110.8 .
H27A C27 H27B 108.9 .
C27 C28 C29 103.8(4) .
C27 C28 H28A 111.0 .
C29 C28 H28A 111.0 .
C27 C28 H28B 111.0 .
C29 C28 H28B 111.0 .
H28A C28 H28B 109.0 .
C28 C29 C30 105.6(4) .
C28 C29 H29A 110.6 .
C30 C29 H29A 110.6 .
C28 C29 H29B 110.6 .
C30 C29 H29B 110.6 .
H29A C29 H29B 108.8 .
O1 C30 C29 106.6(3) .
O1 C30 H30A 110.4 .
C29 C30 H30A 110.4 .
O1 C30 H30B 110.4 .
C29 C30 H30B 110.4 .
H30A C30 H30B 108.6 .
C32 C31 O2 107.9(5) .
C32 C31 H31A 110.1 .
O2 C31 H31A 110.1 .
C32 C31 H31B 110.1 .
O2 C31 H31B 110.1 .
H31A C31 H31B 108.4 .
C31 C32 C33 106.9(6) .
C31 C32 H32A 110.3 .
C33 C32 H32A 110.3 .
C31 C32 H32B 110.3 .
C33 C32 H32B 110.3 .
H32A C32 H32B 108.6 .
C32 C33 C34 104.7(5) .
C32 C33 H33A 110.8 .
C34 C33 H33A 110.8 .
C32 C33 H33B 110.8 .
C34 C33 H33B 110.8 .
H33A C33 H33B 108.9 .
O2 C34 C33 105.5(4) .
O2 C34 H34A 110.6 .
C33 C34 H34A 110.6 .
O2 C34 H34B 110.6 .
C33 C34 H34B 110.6 .
H34A C34 H34B 108.8 .
C36 C35 N3 124.0(3) .
C36 C35 La2 75.24(18) .
N3 C35 La2 59.27(15) .
C36 C35 H35 118.0 .
N3 C35 H35 118.0 .
La2 C35 H35 144.6 .
C35 C36 N4 123.3(3) .
C35 C36 La2 75.49(18) .
N4 C36 La2 58.28(15) .
C35 C36 H36 118.4 .
N4 C36 H36 118.4 .
La2 C36 H36 144.8 .
C42 C37 C38 120.0(3) .
C42 C37 N4 121.8(3) .
C38 C37 N4 118.1(3) .
C39 C38 C37 118.7(3) .
C39 C38 C46 121.5(3) .
C37 C38 C46 119.7(3) .
C40 C39 C38 121.3(3) .
C40 C39 H39 119.3 .
C38 C39 H39 119.3 .
C39 C40 C41 119.8(3) .
C39 C40 H40 120.1 .
C41 C40 H40 120.1 .
C40 C41 C42 121.2(3) .
C40 C41 H41 119.4 .
C42 C41 H41 119.4 .
C41 C42 C37 118.9(3) .
C41 C42 C43 118.6(3) .
C37 C42 C43 122.4(3) .
C45 C43 C42 112.8(3) .
C45 C43 C44 110.9(3) .
C42 C43 C44 111.1(3) .
C45 C43 H43 107.2 .
C42 C43 H43 107.2 .
C44 C43 H43 107.2 .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C43 C45 H45A 109.5 .
C43 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C43 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C38 C46 C47 114.4(3) .
C38 C46 C48 110.2(3) .
C47 C46 C48 110.0(3) .
C38 C46 H46 107.3 .
C47 C46 H46 107.3 .
C48 C46 H46 107.3 .
C46 C47 H47A 109.5 .
C46 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C46 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C46 C48 H48A 109.5 .
C46 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C46 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C50 C49 C54 119.4(3) .
C50 C49 N3 119.3(3) .
C54 C49 N3 121.3(3) .
C51 C50 C49 119.3(3) .
C51 C50 C58 120.0(3) .
C49 C50 C58 120.6(3) .
C52 C51 C50 121.1(4) .
C52 C51 H51 119.5 .
C50 C51 H51 119.5 .
C53 C52 C51 119.2(3) .
C53 C52 H52 120.4 .
C51 C52 H52 120.4 .
C52 C53 C54 122.0(3) .
C52 C53 H53 119.0 .
C54 C53 H53 119.0 .
C53 C54 C49 118.8(3) .
C53 C54 C55 118.7(3) .
C49 C54 C55 122.5(3) .
C54 C55 C57 113.0(3) .
C54 C55 C56 111.7(3) .
C57 C55 C56 109.6(3) .
C54 C55 H55 107.4 .
C57 C55 H55 107.4 .
C56 C55 H55 107.4 .
C55 C56 H56A 109.5 .
C55 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C55 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C55 C57 H57A 109.5 .
C55 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
C55 C57 H57C 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
C59 C58 C50 109.7(3) .
C59 C58 C60 110.8(3) .
C50 C58 C60 112.6(3) .
C59 C58 H58 107.9 .
C50 C58 H58 107.9 .
C60 C58 H58 107.9 .
C58 C59 H59A 109.5 .
C58 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C58 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C58 C60 H60A 109.5 .
C58 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C58 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
O3 C61 C62 104.2(3) .
O3 C61 H61A 110.9 .
C62 C61 H61A 110.9 .
O3 C61 H61B 110.9 .
C62 C61 H61B 110.9 .
H61A C61 H61B 108.9 .
C61 C62 C63 103.6(3) .
C61 C62 H62A 111.0 .
C63 C62 H62A 111.0 .
C61 C62 H62B 111.0 .
C63 C62 H62B 111.0 .
H62A C62 H62B 109.0 .
C62 C63 C64 105.1(3) .
C62 C63 H63A 110.7 .
C64 C63 H63A 110.7 .
C62 C63 H63B 110.7 .
C64 C63 H63B 110.7 .
H63A C63 H63B 108.8 .
O3 C64 C63 106.0(3) .
O3 C64 H64A 110.5 .
C63 C64 H64A 110.5 .
O3 C64 H64B 110.5 .
C63 C64 H64B 110.5 .
H64A C64 H64B 108.7 .
O4 C65 C66 106.8(3) .
O4 C65 H65A 110.4 .
C66 C65 H65A 110.4 .
O4 C65 H65B 110.4 .
C66 C65 H65B 110.4 .
H65A C65 H65B 108.6 .
C65 C66 C67 103.4(3) .
C65 C66 H66A 111.1 .
C67 C66 H66A 111.1 .
C65 C66 H66B 111.1 .
C67 C66 H66B 111.1 .
H66A C66 H66B 109.0 .
C68 C67 C66 102.4(3) .
C68 C67 H67A 111.3 .
C66 C67 H67A 111.3 .
C68 C67 H67B 111.3 .
C66 C67 H67B 111.3 .
H67A C67 H67B 109.2 .
O4 C68 C67 105.4(3) .
O4 C68 H68A 110.7 .
C67 C68 H68A 110.7 .
O4 C68 H68B 110.7 .
C67 C68 H68B 110.7 .
H68A C68 H68B 108.8 .
O5 C69 C70 107.5(4) .
O5 C69 H69A 110.2 .
C70 C69 H69A 110.2 .
O5 C69 H69B 110.2 .
C70 C69 H69B 110.2 .
H69A C69 H69B 108.5 .
C69 C70 C71 107.5(5) .
C69 C70 H70A 110.2 .
C71 C70 H70A 110.2 .
C69 C70 H70B 110.2 .
C71 C70 H70B 110.2 .
H70A C70 H70B 108.5 .
C70 C71 C72 102.5(4) .
C70 C71 H71A 111.3 .
C72 C71 H71A 111.3 .
C70 C71 H71B 111.3 .
C72 C71 H71B 111.3 .
H71A C71 H71B 109.2 .
O5 C72 C71 108.7(4) .
O5 C72 H72A 109.9 .
C71 C72 H72A 109.9 .
O5 C72 H72B 109.9 .
C71 C72 H72B 109.9 .
H72A C72 H72B 108.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 N2 2.324(3) .
La1 N1 2.356(3) .
La1 O2 2.576(3) .
La1 O1 2.631(3) .
La1 C2 2.781(4) .
La1 C1 2.795(3) .
La1 Cl1 2.8931(12) .
La1 Cl1 2.9304(11) 2_656
La2 N4 2.316(3) .
La2 N3 2.343(3) .
La2 O4 2.598(2) .
La2 O3 2.604(2) .
La2 C36 2.723(3) .
La2 C35 2.726(3) .
La2 Cl2 2.8613(10) .
La2 Cl2 2.9298(12) 2_665
Cl1 La1 2.9304(11) 2_656
Cl2 La2 2.9298(12) 2_665
O1 C30 1.434(5) .
O1 C27 1.449(5) .
O2 C31 1.410(6) .
O2 C34 1.471(5) .
O3 C64 1.449(4) .
O3 C61 1.446(4) .
O4 C68 1.458(4) .
O4 C65 1.461(4) .
O5 C72 1.390(6) .
O5 C69 1.428(6) .
N1 C1 1.400(4) .
N1 C15 1.419(4) .
N2 C2 1.413(4) .
N2 C3 1.422(4) .
N3 C35 1.400(4) .
N3 C49 1.427(4) .
N4 C36 1.399(4) .
N4 C37 1.424(4) .
C1 C2 1.368(5) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.409(5) .
C3 C8 1.411(5) .
C4 C5 1.400(5) .
C4 C12 1.521(5) .
C5 C6 1.381(6) .
C5 H5 0.9300 .
C6 C7 1.384(6) .
C6 H6 0.9300 .
C7 C8 1.403(5) .
C7 H7 0.9300 .
C8 C9 1.522(5) .
C9 C11 1.506(6) .
C9 C10 1.518(6) .
C9 H9 0.9800 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.516(6) .
C12 C14 1.516(6) .
C12 H12 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C20 1.420(5) .
C15 C16 1.421(5) .
C16 C17 1.396(5) .
C16 C24 1.520(5) .
C17 C18 1.385(5) .
C17 H17 0.9300 .
C18 C19 1.384(5) .
C18 H18 0.9300 .
C19 C20 1.396(5) .
C19 H19 0.9300 .
C20 C21 1.518(5) .
C21 C23 1.530(5) .
C21 C22 1.538(5) .
C21 H21 0.9800 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.528(5) .
C24 C26 1.541(5) .
C24 H24 0.9800 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.496(6) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.505(6) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.515(6) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.405(9) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.466(9) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.498(7) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.377(4) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C42 1.406(5) .
C37 C38 1.421(5) .
C38 C39 1.395(5) .
C38 C46 1.520(5) .
C39 C40 1.377(5) .
C39 H39 0.9300 .
C40 C41 1.385(5) .
C40 H40 0.9300 .
C41 C42 1.397(5) .
C41 H41 0.9300 .
C42 C43 1.519(5) .
C43 C45 1.521(5) .
C43 C44 1.533(5) .
C43 H43 0.9800 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C47 1.527(5) .
C46 C48 1.545(5) .
C46 H46 0.9800 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C50 1.405(5) .
C49 C54 1.415(4) .
C50 C51 1.394(5) .
C50 C58 1.529(5) .
C51 C52 1.391(5) .
C51 H51 0.9300 .
C52 C53 1.367(5) .
C52 H52 0.9300 .
C53 C54 1.394(5) .
C53 H53 0.9300 .
C54 C55 1.525(5) .
C55 C57 1.526(5) .
C55 C56 1.533(5) .
C55 H55 0.9800 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 C59 1.527(6) .
C58 C60 1.530(5) .
C58 H58 0.9800 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.513(5) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.523(6) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.529(5) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 C66 1.516(5) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.527(6) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 C68 1.497(6) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 C70 1.456(8) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.471(7) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.493(7) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
