#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/66/4076626.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_4076626
loop_
_publ_author_name
'Paolucci, Gino'
'Zanon, Jacopo'
'Lucchini, Vittorio'
'Damrau, Wulf-Erich'
'Siebel, Eric'
'Fischer, R. Dieter'
_publ_section_title
;
 New Dinuclear 5-ansa-Lanthanocene Derivatives. Crystal Structures of
 [Ln{2,6-(CH2C5H4)2C5H3N}μ-O2SOCF3]2(Ln = Nd, Y, Yb) and a VT Solution
 NMR (1H,19F) Study of the Fluxional Yttrium Homologue
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1088
_journal_paper_doi               10.1021/om0104868
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C18.5 H17 Cl2 F3 N Nd O3 S'
_chemical_formula_weight         605.53
_chemical_name_systematic
;
Di[2,6-bis(ν⁵-cyclopentadienylmethylen)pyridin(μ²-triflate)Neodyme(III)]
;
_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
_cell_angle_alpha                91.86(3)
_cell_angle_beta                 90.51(3)
_cell_angle_gamma                107.71(3)
_cell_formula_units_Z            4
_cell_length_a                   12.438(3)
_cell_length_b                   13.320(3)
_cell_length_c                   13.950(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.5
_cell_volume                     2200.0(9)
_computing_cell_refinement       'P21 (J.Kopf, D. Abeln, 1993)'
_computing_data_collection       'P21 (J.Kopf, D. Abeln, 1993)'
_computing_data_reduction        'P21 (J.Kopf, D. Abeln, 1993)'
_computing_molecular_graphics    'XP, Bruker Analytik 1997'
_computing_publication_material  'PLATON 95, (Speck 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Hilger & Watts Y290'
_diffrn_measurement_method       2θ-θ
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15068
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.742
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   difabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       'transparent blocs'
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.743
_refine_ls_goodness_of_fit_obs   0.716
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         12899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.743
_refine_ls_restrained_S_obs      0.716
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_obs          0.0330
_refine_ls_shift/esd_max         4.055
_refine_ls_shift/esd_mean        0.157
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1149P)²+3.9468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1142
_refine_ls_wR_factor_obs         0.1018
_reflns_number_observed          11080
_reflns_number_total             12900
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om0104868.cif
_cod_data_source_block           dam7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1149P)^2^+3.9468P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1149P)^2^+3.9468P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2200.0(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C18.50 H17 Cl2 F3 N Nd O3 S'
_cod_database_code               4076626
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd 0.550642(14) 0.788202(12) 0.468731(11) 0.01920(6) Uani 1 d .
S1 S 0.61427(7) 1.06904(6) 0.37399(5) 0.02240(15) Uani 1 d .
O2 O 0.5998(3) 0.9600(2) 0.3916(2) 0.0367(6) Uani 1 d .
O1 O 0.5402(3) 1.1113(2) 0.4310(2) 0.0404(7) Uani 1 d .
O3 O 0.7281(3) 1.1357(3) 0.3693(2) 0.0461(8) Uani 1 d .
C18 C 0.5553(4) 1.0633(3) 0.2532(3) 0.0367(8) Uani 1 d .
F1 F 0.4457(3) 1.0136(3) 0.2516(3) 0.0658(10) Uani 1 d .
F2 F 0.6026(4) 1.0128(3) 0.1928(2) 0.0627(9) Uani 1 d .
F3 F 0.5722(3) 1.1611(2) 0.2230(2) 0.0528(7) Uani 1 d .
N1 N 0.4624(2) 0.6596(2) 0.6066(2) 0.0219(5) Uani 1 d .
C4 C 0.4362(3) 0.5998(3) 0.3842(3) 0.0295(7) Uani 1 d .
H4 H 0.4559(3) 0.5425(3) 0.4063(3) 0.042(5) Uiso 1 calc R
C3 C 0.4851(4) 0.6612(3) 0.3047(3) 0.0360(8) Uani 1 d .
H3 H 0.5418(4) 0.6515(3) 0.2659(3) 0.042(5) Uiso 1 calc R
C2 C 0.4305(4) 0.7398(3) 0.2960(3) 0.0371(9) Uani 1 d .
H2 H 0.4453(4) 0.7911(3) 0.2501(3) 0.042(5) Uiso 1 calc R
C1 C 0.3504(4) 0.7270(3) 0.3683(3) 0.0355(8) Uani 1 d .
H1 H 0.3030(4) 0.7684(3) 0.3782(3) 0.042(5) Uiso 1 calc R
C6 C 0.2844(3) 0.6045(3) 0.5120(3) 0.0346(8) Uani 1 d .
H6A H 0.2418(3) 0.6530(3) 0.5264(3) 0.052(8) Uiso 1 calc R
H6B H 0.2307(3) 0.5356(3) 0.4978(3) 0.052(8) Uiso 1 calc R
C7 C 0.3536(3) 0.5978(3) 0.6001(3) 0.0244(6) Uani 1 d .
C8 C 0.3025(3) 0.5298(3) 0.6721(3) 0.0326(8) Uani 1 d .
H8 H 0.2280(3) 0.4874(3) 0.6652(3) 0.047(9) Uiso 1 calc R
C9 C 0.3655(4) 0.5269(3) 0.7543(3) 0.0366(9) Uani 1 d .
H9 H 0.3331(4) 0.4834(3) 0.8039(3) 0.047(9) Uiso 1 calc R
C10 C 0.4772(4) 0.5897(3) 0.7614(3) 0.0315(7) Uani 1 d .
H10 H 0.5205(4) 0.5884(3) 0.8158(3) 0.047(9) Uiso 1 calc R
C11 C 0.5245(3) 0.6550(3) 0.6860(2) 0.0244(6) Uani 1 d .
C12 C 0.6469(3) 0.7222(3) 0.6925(3) 0.0334(8) Uani 1 d .
H12A H 0.6901(3) 0.6830(3) 0.7246(3) 0.052(8) Uiso 1 calc R
H12B H 0.6524(3) 0.7850(3) 0.7319(3) 0.052(8) Uiso 1 calc R
C5 C 0.3533(3) 0.6403(3) 0.4239(3) 0.0305(7) Uani 1 d .
C13 C 0.6994(3) 0.7552(3) 0.5970(3) 0.0262(6) Uani 1 d .
C15 C 0.7832(3) 0.8571(4) 0.4740(3) 0.0399(9) Uani 1 d .
H15 H 0.8189(3) 0.9154(4) 0.4384(3) 0.042(5) Uiso 1 calc R
C16 C 0.7536(3) 0.7512(4) 0.4407(3) 0.0370(8) Uani 1 d .
H16 H 0.7661(3) 0.7271(4) 0.3797(3) 0.042(5) Uiso 1 calc R
C14 C 0.7502(3) 0.8604(3) 0.5697(3) 0.0334(8) Uani 1 d .
H14 H 0.7600(3) 0.9209(3) 0.6084(3) 0.042(5) Uiso 1 calc R
C17 C 0.7013(3) 0.6878(3) 0.5173(3) 0.0304(7) Uani 1 d .
H17 H 0.6732(3) 0.6146(3) 0.5153(3) 0.042(5) Uiso 1 calc R
Nd2 Nd 0.017847(14) 0.781737(12) 0.045801(11) 0.01925(6) Uani 1 d .
S2 S -0.06777(8) 0.93973(6) -0.15009(5) 0.0250(2) Uani 1 d .
O4 O -0.0339(6) 0.8824(4) -0.0773(2) 0.082(2) Uani 1 d .
O5 O -0.0340(4) 1.0505(2) -0.1282(3) 0.0483(9) Uani 1 d .
O6 O -0.1802(4) 0.8987(5) -0.1849(3) 0.096(2) Uani 1 d .
C36 C 0.0228(4) 0.9290(4) -0.2499(3) 0.0384(9) Uani 1 d .
F4 F 0.1299(3) 0.9665(5) -0.2235(3) 0.089(2) Uani 1 d .
F5 F 0.0054(3) 0.9809(3) -0.3236(2) 0.0526(8) Uani 1 d .
F6 F 0.0013(5) 0.8291(3) -0.2785(2) 0.091(2) Uani 1 d .
N2 N -0.0377(3) 0.6524(2) -0.1057(2) 0.0226(5) Uani 1 d .
C19 C 0.2352(3) 0.8514(3) -0.0150(3) 0.0319(7) Uani 1 d .
H19 H 0.2526(3) 0.9093(3) -0.0540(3) 0.041(5) Uiso 1 calc R
C20 C 0.2465(3) 0.8550(3) 0.0863(3) 0.0377(9) Uani 1 d .
H20 H 0.2727(3) 0.9158(3) 0.1253(3) 0.041(5) Uiso 1 calc R
C21 C 0.2113(3) 0.7509(4) 0.1178(3) 0.0347(8) Uani 1 d .
H21 H 0.2102(3) 0.7306(4) 0.1810(3) 0.041(5) Uiso 1 calc R
C22 C 0.1777(3) 0.6820(3) 0.0351(3) 0.0304(7) Uani 1 d .
H22 H 0.1506(3) 0.6088(3) 0.0352(3) 0.041(5) Uiso 1 calc R
C23 C 0.1927(3) 0.7439(3) -0.0464(3) 0.0260(6) Uani 1 d .
C24 C 0.1639(3) 0.7044(3) -0.1497(3) 0.0299(7) Uani 1 d .
H24A H 0.1850(3) 0.7645(3) -0.1906(3) 0.046(8) Uiso 1 calc R
H24B H 0.2093(3) 0.6593(3) -0.1673(3) 0.046(8) Uiso 1 calc R
C25 C 0.0412(3) 0.6441(3) -0.1695(2) 0.0252(6) Uani 1 d .
C26 C 0.0102(4) 0.5807(3) -0.2540(3) 0.0344(8) Uani 1 d .
H26 H 0.0648(4) 0.5761(3) -0.2976(3) 0.065(12) Uiso 1 calc R
C27 C -0.1025(4) 0.5252(4) -0.2718(3) 0.0393(9) Uani 1 d .
H27 H -0.1241(4) 0.4839(4) -0.3279(3) 0.065(12) Uiso 1 calc R
C28 C -0.1826(4) 0.5316(3) -0.2052(3) 0.0340(8) Uani 1 d .
H28 H -0.2582(4) 0.4933(3) -0.2151(3) 0.065(12) Uiso 1 calc R
C29 C -0.1475(3) 0.5965(3) -0.1232(2) 0.0266(6) Uani 1 d .
C30 C -0.2340(3) 0.6078(4) -0.0505(3) 0.0377(9) Uani 1 d .
H30A H -0.2939(3) 0.5413(4) -0.0487(3) 0.046(8) Uiso 1 calc R
H30B H -0.2672(3) 0.6605(4) -0.0721(3) 0.046(8) Uiso 1 calc R
C31 C -0.1866(3) 0.6388(3) 0.0497(3) 0.0297(7) Uani 1 d .
C32 C -0.1995(3) 0.7249(3) 0.1060(3) 0.0323(7) Uani 1 d .
H32 H -0.2425(3) 0.7681(3) 0.0892(3) 0.041(5) Uiso 1 calc R
C33 C -0.1354(3) 0.7338(3) 0.1927(3) 0.0326(8) Uani 1 d .
H33 H -0.1286(3) 0.7840(3) 0.2421(3) 0.041(5) Uiso 1 calc R
C34 C -0.0845(4) 0.6529(3) 0.1901(3) 0.0325(8) Uani 1 d .
H34 H -0.0379(4) 0.6404(3) 0.2378(3) 0.041(5) Uiso 1 calc R
C35 C -0.1157(3) 0.5939(3) 0.1029(3) 0.0305(7) Uani 1 d .
H35 H -0.0938(3) 0.5357(3) 0.0836(3) 0.041(5) Uiso 1 calc R
Cl1 Cl 0.49007(12) 0.63568(12) 0.03335(10) 0.0559(3) Uani 1 d .
Cl2 Cl 0.60053(14) 0.84483(15) -0.03727(14) 0.0743(5) Uani 1 d .
C37 C 0.4737(5) 0.7576(6) 0.0047(6) 0.071(2) Uani 1 d .
H37A H 0.4502(5) 0.7892(6) 0.0612(6) 0.105(15) Uiso 1 calc R
H37B H 0.4149(5) 0.7465(6) -0.0442(6) 0.105(15) Uiso 1 calc R
Cl3 Cl 0.99502(10) 0.62706(9) 0.47324(9) 0.0446(2) Uani 1 d .
Cl4 Cl 1.08877(14) 0.83646(12) 0.39890(14) 0.0670(4) Uani 1 d .
C38 C 1.0310(4) 0.7648(4) 0.5011(4) 0.0433(10) Uani 1 d .
H38A H 1.0856(4) 0.7835(4) 0.5538(4) 0.105(15) Uiso 1 calc R
H38B H 0.9642(4) 0.7826(4) 0.5207(4) 0.105(15) Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O2 77.12(10) 2_676 . yes
O1 Nd1 N1 76.20(10) 2_676 . yes
O2 Nd1 N1 153.15(9) . . yes
O1 Nd1 C5 92.44(13) 2_676 . ?
O2 Nd1 C5 119.83(12) . . ?
N1 Nd1 C5 64.51(11) . . ?
O1 Nd1 C4 122.47(13) 2_676 . ?
O2 Nd1 C4 125.69(11) . . ?
N1 Nd1 C4 72.72(10) . . ?
C5 Nd1 C4 30.29(12) . . ?
O1 Nd1 C13 100.06(12) 2_676 . ?
O2 Nd1 C13 118.15(11) . . ?
N1 Nd1 C13 64.24(10) . . ?
C5 Nd1 C13 122.02(11) . . ?
C4 Nd1 C13 107.90(12) . . ?
O1 Nd1 C17 129.55(12) 2_676 . ?
O2 Nd1 C17 124.51(12) . . ?
N1 Nd1 C17 72.33(10) . . ?
C5 Nd1 C17 107.76(12) . . ?
C4 Nd1 C17 83.94(12) . . ?
C13 Nd1 C17 30.25(12) . . ?
O1 Nd1 C14 93.01(13) 2_676 . ?
O2 Nd1 C14 87.95(12) . . ?
N1 Nd1 C14 90.45(11) . . ?
C5 Nd1 C14 152.20(12) . . ?
C4 Nd1 C14 133.63(12) . . ?
C13 Nd1 C14 30.22(11) . . ?
C17 Nd1 C14 49.69(13) . . ?
O1 Nd1 C1 84.70(13) 2_676 . ?
O2 Nd1 C1 89.46(13) . . ?
N1 Nd1 C1 91.07(12) . . ?
C5 Nd1 C1 30.38(12) . . ?
C4 Nd1 C1 49.49(13) . . ?
C13 Nd1 C1 152.38(12) . . ?
C17 Nd1 C1 133.42(13) . . ?
C14 Nd1 C1 176.87(12) . . ?
O1 Nd1 C16 142.30(14) 2_676 . ?
O2 Nd1 C16 96.72(12) . . ?
N1 Nd1 C16 102.49(11) . . ?
C5 Nd1 C16 121.53(13) . . ?
C4 Nd1 C16 91.62(14) . . ?
C13 Nd1 C16 49.76(12) . . ?
C17 Nd1 C16 30.18(12) . . ?
C14 Nd1 C16 49.35(14) . . ?
C1 Nd1 C16 132.82(14) . . ?
O1 Nd1 C15 115.59(14) 2_676 . ?
O2 Nd1 C15 75.88(13) . . ?
N1 Nd1 C15 113.47(11) . . ?
C5 Nd1 C15 151.09(14) . . ?
C4 Nd1 C15 120.91(14) . . ?
C13 Nd1 C15 49.35(12) . . ?
C17 Nd1 C15 49.29(13) . . ?
C14 Nd1 C15 29.64(13) . . ?
C1 Nd1 C15 150.68(14) . . ?
C16 Nd1 C15 29.65(14) . . ?
O1 Nd1 C3 133.83(14) 2_676 . ?
O2 Nd1 C3 97.67(12) . . ?
N1 Nd1 C3 102.91(11) . . ?
C5 Nd1 C3 50.04(14) . . ?
C4 Nd1 C3 30.23(12) . . ?
C13 Nd1 C3 121.48(13) . . ?
C17 Nd1 C3 91.56(13) . . ?
C14 Nd1 C3 132.99(14) . . ?
C1 Nd1 C3 49.18(14) . . ?
C16 Nd1 C3 83.66(15) . . ?
C15 Nd1 C3 107.04(15) . . ?
O3 S1 O2 116.0(2) . . yes
O3 S1 O1 115.3(2) . . yes
O2 S1 O1 112.5(2) . . yes
O3 S1 C18 105.5(2) . . yes
O2 S1 C18 102.8(2) . . yes
O1 S1 C18 102.6(2) . . yes
S1 O2 Nd1 162.0(2) . . yes
S1 O1 Nd1 168.6(2) . 2_676 yes
F2 C18 F1 107.7(4) . . ?
F2 C18 F3 108.5(4) . . ?
F1 C18 F3 108.9(4) . . ?
F2 C18 S1 111.3(3) . . ?
F1 C18 S1 110.7(3) . . ?
F3 C18 S1 109.7(3) . . ?
C7 N1 C11 118.7(3) . . ?
C7 N1 Nd1 120.5(2) . . ?
C11 N1 Nd1 120.8(2) . . ?
C5 C4 C3 108.9(4) . . ?
C5 C4 Nd1 74.4(2) . . ?
C3 C4 Nd1 77.2(2) . . ?
C4 C3 C2 106.9(4) . . ?
C4 C3 Nd1 72.6(2) . . ?
C2 C3 Nd1 75.6(2) . . ?
C1 C2 C3 108.4(4) . . ?
C1 C2 Nd1 73.5(2) . . ?
C3 C2 Nd1 74.7(2) . . ?
C2 C1 C5 108.8(4) . . ?
C2 C1 Nd1 77.0(2) . . ?
C5 C1 Nd1 73.3(2) . . ?
C7 C6 C5 114.3(3) . . ?
N1 C7 C8 122.6(3) . . ?
N1 C7 C6 118.4(3) . . ?
C8 C7 C6 119.0(3) . . ?
C7 C8 C9 118.7(4) . . ?
C10 C9 C8 119.2(3) . . ?
C9 C10 C11 119.6(4) . . ?
N1 C11 C10 121.3(3) . . ?
N1 C11 C12 118.9(3) . . ?
C10 C11 C12 119.8(3) . . ?
C11 C12 C13 114.3(3) . . ?
C4 C5 C1 106.9(4) . . ?
C4 C5 C6 127.7(4) . . ?
C1 C5 C6 125.3(4) . . ?
C4 C5 Nd1 75.4(2) . . ?
C1 C5 Nd1 76.4(2) . . ?
C6 C5 Nd1 111.6(2) . . ?
C14 C13 C17 107.8(3) . . ?
C14 C13 C12 125.8(4) . . ?
C17 C13 C12 126.3(3) . . ?
C14 C13 Nd1 76.1(2) . . ?
C17 C13 Nd1 75.0(2) . . ?
C12 C13 Nd1 112.6(2) . . ?
C14 C15 C16 108.9(4) . . ?
C14 C15 Nd1 74.3(2) . . ?
C16 C15 Nd1 74.7(2) . . ?
C17 C16 C15 107.4(4) . . ?
C17 C16 Nd1 73.4(2) . . ?
C15 C16 Nd1 75.6(2) . . ?
C13 C14 C15 107.8(4) . . ?
C13 C14 Nd1 73.7(2) . . ?
C15 C14 Nd1 76.1(2) . . ?
C16 C17 C13 108.2(4) . . ?
C16 C17 Nd1 76.5(2) . . ?
C13 C17 Nd1 74.8(2) . . ?
O4 Nd2 O5 76.88(14) . 2_575 yes
O4 Nd2 N2 74.61(13) . . yes
O5 Nd2 N2 151.34(11) 2_575 . yes
O4 Nd2 C31 94.4(2) . . ?
O5 Nd2 C31 115.16(13) 2_575 . ?
N2 Nd2 C31 64.64(10) . . ?
O4 Nd2 C35 124.2(2) . . ?
O5 Nd2 C35 124.07(12) 2_575 . ?
N2 Nd2 C35 71.74(11) . . ?
C31 Nd2 C35 30.70(12) . . ?
O4 Nd2 C23 97.02(14) . . ?
O5 Nd2 C23 122.42(12) 2_575 . ?
N2 Nd2 C23 64.67(10) . . ?
C31 Nd2 C23 122.41(11) . . ?
C35 Nd2 C23 106.74(12) . . ?
O4 Nd2 C22 126.79(14) . . ?
O5 Nd2 C22 127.06(13) 2_575 . ?
N2 Nd2 C22 74.32(10) . . ?
C31 Nd2 C22 109.53(13) . . ?
C35 Nd2 C22 84.13(13) . . ?
C23 Nd2 C22 30.12(11) . . ?
O4 Nd2 C32 88.9(2) . . ?
O5 Nd2 C32 84.72(13) 2_575 . ?
N2 Nd2 C32 91.83(11) . . ?
C31 Nd2 C32 30.47(12) . . ?
C35 Nd2 C32 49.93(13) . . ?
C23 Nd2 C32 152.86(12) . . ?
C22 Nd2 C32 133.89(13) . . ?
O4 Nd2 C19 88.6(2) . . ?
O5 Nd2 C19 92.18(13) 2_575 . ?
N2 Nd2 C19 90.01(11) . . ?
C31 Nd2 C19 152.48(11) . . ?
C35 Nd2 C19 133.67(13) . . ?
C23 Nd2 C19 30.30(11) . . ?
C22 Nd2 C19 49.66(13) . . ?
C32 Nd2 C19 176.39(12) . . ?
O4 Nd2 C21 137.8(2) . . ?
O5 Nd2 C21 98.40(14) 2_575 . ?
N2 Nd2 C21 104.60(11) . . ?
C31 Nd2 C21 124.10(13) . . ?
C35 Nd2 C21 93.53(14) . . ?
C23 Nd2 C21 49.80(12) . . ?
C22 Nd2 C21 30.28(11) . . ?
C32 Nd2 C21 132.87(13) . . ?
C19 Nd2 C21 49.39(13) . . ?
O4 Nd2 C34 138.3(2) . . ?
O5 Nd2 C34 97.55(12) 2_575 . ?
N2 Nd2 C34 101.67(11) . . ?
C31 Nd2 C34 50.07(12) . . ?
C35 Nd2 C34 30.02(11) . . ?
C23 Nd2 C34 119.35(13) . . ?
C22 Nd2 C34 89.90(13) . . ?
C32 Nd2 C34 49.35(13) . . ?
C19 Nd2 C34 133.17(13) . . ?
C21 Nd2 C34 83.84(14) . . ?
O4 Nd2 C20 111.0(2) . . ?
O5 Nd2 C20 78.82(14) 2_575 . ?
N2 Nd2 C20 114.32(11) . . ?
C31 Nd2 C20 153.67(14) . . ?
C35 Nd2 C20 122.98(14) . . ?
C23 Nd2 C20 49.66(11) . . ?
C22 Nd2 C20 49.45(12) . . ?
C32 Nd2 C20 150.13(13) . . ?
C19 Nd2 C20 29.90(13) . . ?
C21 Nd2 C20 29.63(14) . . ?
C34 Nd2 C20 108.24(14) . . ?
O6 S2 O4 116.5(4) . . yes
O6 S2 O5 113.7(4) . . yes
O4 S2 O5 112.5(3) . . yes
O6 S2 C36 106.5(2) . . ?
O4 S2 C36 102.9(2) . . ?
O5 S2 C36 102.8(2) . . ?
S2 O4 Nd2 178.3(5) . . yes
S2 O5 Nd2 160.6(2) . 2_575 yes
F4 C36 F5 108.5(5) . . ?
F4 C36 F6 108.8(5) . . ?
F5 C36 F6 107.6(4) . . ?
F4 C36 S2 110.4(3) . . ?
F5 C36 S2 111.4(3) . . ?
F6 C36 S2 110.0(4) . . ?
C29 N2 C25 119.2(3) . . ?
C29 N2 Nd2 119.8(2) . . ?
C25 N2 Nd2 121.0(2) . . ?
C23 C19 C20 107.9(4) . . ?
C23 C19 Nd2 73.8(2) . . ?
C20 C19 Nd2 76.1(2) . . ?
C21 C20 C19 108.3(3) . . ?
C21 C20 Nd2 74.8(2) . . ?
C19 C20 Nd2 74.0(2) . . ?
C20 C21 C22 107.6(4) . . ?
C20 C21 Nd2 75.6(2) . . ?
C22 C21 Nd2 73.3(2) . . ?
C23 C22 C21 108.3(3) . . ?
C23 C22 Nd2 74.7(2) . . ?
C21 C22 Nd2 76.4(2) . . ?
C22 C23 C19 107.8(3) . . ?
C22 C23 C24 126.7(3) . . ?
C19 C23 C24 125.4(3) . . ?
C22 C23 Nd2 75.1(2) . . ?
C19 C23 Nd2 75.9(2) . . ?
C24 C23 Nd2 113.1(2) . . ?
C25 C24 C23 115.1(3) . . ?
N2 C25 C26 120.9(3) . . ?
N2 C25 C24 119.5(3) . . ?
C26 C25 C24 119.6(3) . . ?
C27 C26 C25 119.5(4) . . ?
C26 C27 C28 119.5(3) . . ?
C27 C28 C29 118.8(4) . . ?
N2 C29 C28 122.2(3) . . ?
N2 C29 C30 117.9(3) . . ?
C28 C29 C30 119.9(3) . . ?
C29 C30 C31 114.2(3) . . ?
C35 C31 C32 107.2(3) . . ?
C35 C31 C30 127.7(4) . . ?
C32 C31 C30 125.0(4) . . ?
C35 C31 Nd2 75.5(2) . . ?
C32 C31 Nd2 76.7(2) . . ?
C30 C31 Nd2 110.8(2) . . ?
C31 C32 C33 108.2(4) . . ?
C31 C32 Nd2 72.8(2) . . ?
C33 C32 Nd2 76.6(2) . . ?
C34 C33 C32 107.7(3) . . ?
C34 C33 Nd2 74.5(2) . . ?
C32 C33 Nd2 73.4(2) . . ?
C33 C34 C35 108.6(4) . . ?
C33 C34 Nd2 76.0(2) . . ?
C35 C34 Nd2 73.0(2) . . ?
C31 C35 C34 108.2(4) . . ?
C31 C35 Nd2 73.8(2) . . ?
C34 C35 Nd2 77.0(2) . . ?
Cl1 C37 Cl2 111.6(3) . . ?
Cl3 C38 Cl4 109.7(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.419(3) 2_676 yes
Nd1 O2 2.468(3) . yes
Nd1 N1 2.636(3) . yes
Nd1 C5 2.692(4) . ?
Nd1 C4 2.705(4) . ?
Nd1 C13 2.702(3) . ?
Nd1 C17 2.705(4) . ?
Nd1 C14 2.733(4) . ?
Nd1 C1 2.732(4) . ?
Nd1 C16 2.745(4) . ?
Nd1 C15 2.756(4) . ?
Nd1 C3 2.764(4) . ?
S1 O3 1.427(3) . yes
S1 O2 1.437(3) . yes
S1 O1 1.448(3) . yes
S1 C18 1.822(4) . yes
O1 Nd1 2.419(3) 2_676 yes
C18 F2 1.312(5) . ?
C18 F1 1.321(6) . ?
C18 F3 1.338(5) . ?
N1 C7 1.354(4) . ?
N1 C11 1.357(4) . ?
C4 C5 1.410(6) . ?
C4 C3 1.427(6) . ?
C3 C2 1.418(6) . ?
C2 C1 1.401(7) . ?
C1 C5 1.422(6) . ?
C6 C7 1.515(5) . ?
C6 C5 1.510(6) . ?
C7 C8 1.397(5) . ?
C8 C9 1.391(6) . ?
C9 C10 1.388(6) . ?
C10 C11 1.404(5) . ?
C11 C12 1.513(5) . ?
C12 C13 1.508(5) . ?
C13 C14 1.417(5) . ?
C13 C17 1.411(5) . ?
C15 C14 1.404(6) . ?
C15 C16 1.407(7) . ?
C16 C17 1.419(5) . ?
Nd2 O4 2.411(3) . yes
Nd2 O5 2.431(3) 2_575 yes
Nd2 N2 2.632(3) . yes
Nd2 C31 2.675(4) . ?
Nd2 C35 2.698(4) . ?
Nd2 C23 2.704(3) . ?
Nd2 C22 2.709(4) . ?
Nd2 C32 2.725(4) . ?
Nd2 C19 2.731(4) . ?
Nd2 C21 2.749(4) . ?
Nd2 C34 2.748(4) . ?
Nd2 C20 2.758(4) . ?
S2 O6 1.413(4) . yes
S2 O4 1.425(4) . yes
S2 O5 1.428(3) . yes
S2 C36 1.828(4) . yes
O5 Nd2 2.431(3) 2_575 yes
C36 F4 1.316(6) . ?
C36 F5 1.310(5) . ?
C36 F6 1.322(5) . ?
N2 C29 1.357(5) . ?
N2 C25 1.357(4) . ?
C19 C23 1.421(5) . ?
C19 C20 1.416(6) . ?
C20 C21 1.408(7) . ?
C21 C22 1.426(5) . ?
C22 C23 1.406(5) . ?
C23 C24 1.519(5) . ?
C24 C25 1.510(5) . ?
C25 C26 1.408(5) . ?
C26 C27 1.387(6) . ?
C27 C28 1.388(6) . ?
C28 C29 1.395(5) . ?
C29 C30 1.522(5) . ?
C30 C31 1.507(5) . ?
C31 C35 1.423(6) . ?
C31 C32 1.420(6) . ?
C32 C33 1.424(6) . ?
C33 C34 1.406(6) . ?
C34 C35 1.411(5) . ?
Cl1 C37 1.755(7) . ?
Cl2 C37 1.769(7) . ?
Cl3 C38 1.780(5) . ?
Cl4 C38 1.774(6) . ?
