#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:50:40 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/94/7039433.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_7039433
loop_
_publ_author_name
'Duan, Yu-Lai'
'He, Jia-Xuan'
'Wang, Wei'
'Zhou, Jing-Jing'
'Huang, Yong'
'Yang, Ying'
_publ_section_title
;
 Synthesis and characterization of dinuclear rare-earth complexes
 supported by amine-bridged bis(phenolate) ligands and their catalytic
 activity for the ring-opening polymerization of l-lactide.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10807
_journal_page_last               10820
_journal_paper_doi               10.1039/c6dt01486k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C78 H118 N2 Nd2 O12, 2(C2.50 Cl O0.50), C Cl2, 2(C H2)'
_chemical_formula_sum            'C86 H122 Cl4 N2 Nd2 O13'
_chemical_formula_weight         1822.14
_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
_audit_update_record
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                116.671(5)
_cell_angle_beta                 90.548(4)
_cell_angle_gamma                119.262(5)
_cell_formula_units_Z            1
_cell_length_a                   14.5186(6)
_cell_length_b                   14.5365(6)
_cell_length_c                   14.6986(7)
_cell_measurement_reflns_used    9475
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7270
_cell_measurement_theta_min      3.7560
_cell_volume                     2311.7(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15826
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36302
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8037
_refine_ls_number_restraints     930
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+19.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                7805
_reflns_number_total             8037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01486k1.cif
_cod_data_source_block           hy114
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039431--7039442.cif.
;
_cod_original_cell_volume        2311.67(18)
_cod_database_code               7039433
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.09330(2) 0.53110(3) 0.34416(2) 0.02375(10) Uani 1 1 d . . .
O1 O 0.2563(3) 0.5928(4) 0.3133(3) 0.0305(8) Uani 1 1 d . . .
O2 O -0.0205(3) 0.3388(3) 0.2100(3) 0.0299(8) Uani 1 1 d . . .
O3 O 0.1188(3) 0.5582(4) 0.5199(3) 0.0321(8) Uani 1 1 d . A .
O4 O 0.0581(3) 0.4480(4) 0.5984(3) 0.0342(9) Uani 1 1 d . . .
O5 O 0.2055(4) 0.7680(4) 0.4729(4) 0.0567(13) Uani 1 1 d . . .
O6 O 0.0480(4) 0.6020(5) 0.2324(4) 0.0472(11) Uani 1 1 d . . .
N1 N 0.1579(3) 0.4008(4) 0.3666(3) 0.0236(9) Uani 1 1 d . . .
C1 C 0.3383(4) 0.5750(5) 0.3036(4) 0.0277(10) Uani 1 1 d U A .
C2 C 0.4131(4) 0.6151(5) 0.2479(4) 0.0307(11) Uani 1 1 d U . .
C3 C 0.4933(4) 0.5887(5) 0.2392(4) 0.0333(11) Uani 1 1 d U . .
H3A H 0.5428 0.6156 0.2033 0.040 Uiso 1 1 calc R . .
C4 C 0.5045(4) 0.5239(6) 0.2812(4) 0.0334(11) Uani 1 1 d U . .
C5 C 0.4315(4) 0.4884(5) 0.3373(4) 0.0309(10) Uani 1 1 d U A .
H5A H 0.4370 0.4462 0.3672 0.037 Uiso 1 1 calc R . .
C6 C 0.3507(4) 0.5144(5) 0.3498(4) 0.0271(10) Uani 1 1 d U . .
C7 C 0.2793(4) 0.4814(5) 0.4189(4) 0.0278(10) Uani 1 1 d U A .
H7A H 0.2998 0.4403 0.4435 0.033 Uiso 1 1 calc R . .
H7B H 0.2961 0.5573 0.4812 0.033 Uiso 1 1 calc R . .
C8 C 0.1323(4) 0.2917(5) 0.2648(4) 0.0263(9) Uani 1 1 d U A .
H8A H 0.1669 0.2547 0.2784 0.032 Uiso 1 1 calc R . .
H8B H 0.1659 0.3195 0.2178 0.032 Uiso 1 1 calc R . .
C9 C 0.0109(4) 0.1925(5) 0.2066(4) 0.0255(9) Uani 1 1 d U . .
C10 C -0.0254(4) 0.0717(5) 0.1729(4) 0.0277(10) Uani 1 1 d U A .
H10A H 0.0225 0.0561 0.1956 0.033 Uiso 1 1 calc R . .
C11 C -0.1309(4) -0.0267(5) 0.1062(4) 0.0302(10) Uani 1 1 d U . .
C12 C -0.1987(5) 0.0018(5) 0.0741(5) 0.0334(11) Uani 1 1 d U A .
H12A H -0.2693 -0.0628 0.0284 0.040 Uiso 1 1 calc R . .
C13 C -0.1666(4) 0.1227(5) 0.1068(5) 0.0332(11) Uani 1 1 d U . .
C14 C -0.0591(4) 0.2204(5) 0.1748(4) 0.0288(10) Uani 1 1 d U A .
C15 C 0.1016(4) 0.3646(5) 0.4392(4) 0.0272(10) Uani 1 1 d U A .
H15A H 0.1416 0.3441 0.4713 0.033 Uiso 1 1 calc R . .
H15B H 0.0278 0.2914 0.3984 0.033 Uiso 1 1 calc R . .
C16 C 0.0937(4) 0.4657(5) 0.5264(4) 0.0291(11) Uani 1 1 d U . .
C17 C 0.4026(5) 0.6825(5) 0.1970(5) 0.0347(12) Uani 1 1 d U . .
C18 C 0.4087(6) 0.7979(6) 0.2802(6) 0.0472(15) Uani 1 1 d U . .
H18A H 0.4777 0.8520 0.3353 0.071 Uiso 1 1 calc R . .
H18B H 0.3489 0.7748 0.3105 0.071 Uiso 1 1 calc R . .
H18C H 0.4033 0.8397 0.2471 0.071 Uiso 1 1 calc R . .
C19 C 0.4952(5) 0.7246(7) 0.1459(6) 0.0473(15) Uani 1 1 d U . .
H19A H 0.5655 0.7801 0.1994 0.071 Uiso 1 1 calc R . .
H19B H 0.4850 0.7660 0.1149 0.071 Uiso 1 1 calc R . .
H19C H 0.4927 0.6540 0.0915 0.071 Uiso 1 1 calc R . .
C20 C 0.2927(5) 0.5945(6) 0.1071(5) 0.0415(13) Uani 1 1 d U . .
H20A H 0.2324 0.5664 0.1356 0.062 Uiso 1 1 calc R . .
H20B H 0.2921 0.5250 0.0532 0.062 Uiso 1 1 calc R . .
H20C H 0.2852 0.6374 0.0764 0.062 Uiso 1 1 calc R . .
C21 C 0.5966(5) 0.4999(6) 0.2687(5) 0.0402(13) Uani 1 1 d U . .
C22 C 0.7071(6) 0.6205(8) 0.3423(6) 0.065(2) Uani 1 1 d U . .
H22A H 0.7048 0.6513 0.4147 0.098 Uiso 1 1 calc R . .
H22B H 0.7209 0.6802 0.3232 0.098 Uiso 1 1 calc R . .
H22C H 0.7651 0.6059 0.3353 0.098 Uiso 1 1 calc R . .
C23 C 0.6022(6) 0.4525(8) 0.1537(5) 0.0538(17) Uani 1 1 d U . .
H23A H 0.6122 0.5107 0.1339 0.081 Uiso 1 1 calc R . .
H23B H 0.5347 0.3743 0.1069 0.081 Uiso 1 1 calc R . .
H23C H 0.6632 0.4429 0.1482 0.081 Uiso 1 1 calc R . .
C24 C 0.5811(6) 0.4072(8) 0.2992(6) 0.0561(17) Uani 1 1 d U . .
H24A H 0.5774 0.4362 0.3712 0.084 Uiso 1 1 calc R . .
H24B H 0.6423 0.3980 0.2936 0.084 Uiso 1 1 calc R . .
H24C H 0.5138 0.3289 0.2521 0.084 Uiso 1 1 calc R . .
C25 C -0.1689(5) -0.1608(5) 0.0676(5) 0.0357(12) Uani 1 1 d U A .
C26 C -0.1927(6) -0.1850(6) 0.1594(6) 0.0529(16) Uani 1 1 d U . .
H26A H -0.2163 -0.2684 0.1356 0.079 Uiso 1 1 calc R A .
H26B H -0.2498 -0.1726 0.1811 0.079 Uiso 1 1 calc R . .
H26C H -0.1268 -0.1291 0.2185 0.079 Uiso 1 1 calc R . .
C27 C -0.2733(6) -0.2538(7) -0.0282(7) 0.064(2) Uani 1 1 d U . .
H27A H -0.2589 -0.2391 -0.0856 0.096 Uiso 1 1 calc R A .
H27B H -0.3323 -0.2444 -0.0082 0.096 Uiso 1 1 calc R . .
H27C H -0.2941 -0.3361 -0.0509 0.096 Uiso 1 1 calc R . .
C28 C -0.0787(5) -0.1812(5) 0.0346(5) 0.0383(13) Uani 1 1 d U . .
H28A H -0.0633 -0.1670 -0.0229 0.057 Uiso 1 1 calc R A .
H28B H -0.1026 -0.2645 0.0118 0.057 Uiso 1 1 calc R . .
H28C H -0.0130 -0.1250 0.0940 0.057 Uiso 1 1 calc R . .
C29 C -0.2449(5) 0.1443(6) 0.0606(5) 0.0424(13) Uani 1 1 d U A .
C30 C -0.3564(6) 0.0252(7) -0.0132(7) 0.065(2) Uani 1 1 d U . .
H30A H -0.3450 -0.0306 -0.0709 0.098 Uiso 1 1 calc R A .
H30B H -0.4009 0.0438 -0.0410 0.098 Uiso 1 1 calc R . .
H30C H -0.3934 -0.0124 0.0261 0.098 Uiso 1 1 calc R . .
C31 C -0.2681(6) 0.2302(7) 0.1516(6) 0.0550(17) Uani 1 1 d U . .
H31A H -0.3031 0.1922 0.1912 0.082 Uiso 1 1 calc R A .
H31B H -0.3159 0.2442 0.1222 0.082 Uiso 1 1 calc R . .
H31C H -0.1998 0.3075 0.1980 0.082 Uiso 1 1 calc R . .
C32 C -0.1891(6) 0.2031(7) -0.0049(6) 0.0539(16) Uani 1 1 d U . .
H32A H -0.1757 0.1484 -0.0614 0.081 Uiso 1 1 calc R A .
H32B H -0.1203 0.2802 0.0406 0.081 Uiso 1 1 calc R . .
H32C H -0.2367 0.2171 -0.0346 0.081 Uiso 1 1 calc R . .
C33 C 0.1787(17) 0.8438(19) 0.5427(16) 0.073(3) Uani 0.50 1 d PU A 2
H33A H 0.0994 0.8021 0.5309 0.088 Uiso 0.50 1 calc PR A 2
H33B H 0.2063 0.9173 0.5389 0.088 Uiso 0.50 1 calc PR A 2
C34 C 0.240(2) 0.876(3) 0.653(2) 0.073(4) Uani 0.40 1 d PU A 2
H34C H 0.2569 0.9552 0.7089 0.087 Uiso 0.40 1 calc PR A 2
H34D H 0.1910 0.8142 0.6695 0.087 Uiso 0.40 1 calc PR A 2
C35 C 0.3402(17) 0.8790(19) 0.6513(15) 0.081(4) Uani 0.50 1 d PU A 2
H35A H 0.4064 0.9619 0.6904 0.097 Uiso 0.50 1 calc PR A 2
H35B H 0.3440 0.8265 0.6726 0.097 Uiso 0.50 1 calc PR A 2
C33' C 0.1462(15) 0.8366(16) 0.4988(14) 0.060(3) Uani 0.50 1 d PU A 1
H33C H 0.0675 0.7828 0.4858 0.072 Uiso 0.50 1 calc PR A 1
H33D H 0.1593 0.8810 0.4620 0.072 Uiso 0.50 1 calc PR A 1
C34' C 0.2143(14) 0.9276(16) 0.6252(13) 0.086(4) Uani 0.60 1 d PU A 1
H34A H 0.2561 1.0124 0.6422 0.104 Uiso 0.60 1 calc PR A 1
H34B H 0.1622 0.9193 0.6665 0.104 Uiso 0.60 1 calc PR A 1
C35' C 0.2849(18) 0.902(2) 0.6539(18) 0.072(3) Uani 0.50 1 d PU A 1
H35C H 0.2512 0.8506 0.6838 0.087 Uiso 0.50 1 calc PR A 1
H35D H 0.3525 0.9783 0.7067 0.087 Uiso 0.50 1 calc PR A 1
C36 C 0.3121(9) 0.8280(9) 0.5412(8) 0.083(2) Uani 1 1 d U A .
H36A H 0.3743 0.8269 0.5287 0.099 Uiso 1 1 calc R B 1
C37 C -0.0657(8) 0.5441(10) 0.1741(10) 0.091(2) Uani 1 1 d U A .
H37A H -0.0874 0.4731 0.1044 0.110 Uiso 1 1 calc R . .
H37B H -0.1161 0.5175 0.2130 0.110 Uiso 1 1 calc R . .
C38 C -0.0659(10) 0.6376(11) 0.1646(12) 0.116(3) Uani 1 1 d U . .
H38A H -0.0895 0.6089 0.0899 0.139 Uiso 1 1 calc R A .
H38B H -0.1183 0.6529 0.1978 0.139 Uiso 1 1 calc R . .
C39 C 0.0370(9) 0.7456(10) 0.2120(11) 0.099(3) Uani 1 1 d U A .
H39A H 0.0396 0.8064 0.2792 0.119 Uiso 1 1 calc R . .
H39B H 0.0558 0.7793 0.1660 0.119 Uiso 1 1 calc R . .
C40 C 0.1148(8) 0.7118(9) 0.2295(9) 0.083(2) Uani 1 1 d U A .
H40A H 0.1478 0.6967 0.1718 0.099 Uiso 1 1 calc R . .
H40B H 0.1731 0.7771 0.2961 0.099 Uiso 1 1 calc R . .
C42 C -0.071(2) -0.033(3) 0.482(3) 0.158(15) Uani 0.50 1 d P . .
Cl3 Cl 0.0325(5) 0.0727(5) 0.4516(5) 0.201(2) Uani 1 1 d . . .
C43 C 0.238(3) 0.073(3) 0.333(3) 0.137(6) Uani 0.50 1 d PU . .
O44 O 0.4292(19) 0.179(2) 0.403(3) 0.220(15) Uani 0.50 1 d P . .
Cl1 Cl 0.3313(11) 0.1945(10) 0.3729(9) 0.166(4) Uani 0.50 1 d P . .
Cl2 Cl 0.3764(8) 0.0571(9) 0.4237(9) 0.169(4) Uani 0.50 1 d P . .
C41 C 0.2595(13) 0.0533(16) 0.4141(13) 0.143(5) Uani 1 1 d U . .
C45 C 0.375(3) 0.165(4) 0.478(3) 0.133(6) Uani 0.50 1 d PU . .
C46 C 0.322(3) 0.106(4) 0.297(3) 0.156(7) Uani 0.50 1 d PU . .
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'
Nd Nd -0.1943 3.0179 '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'
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
O2 Nd1 O1 105.36(14) . .
O2 Nd1 O3 115.88(14) . .
O1 Nd1 O3 107.05(13) . .
O2 Nd1 O4 93.57(14) . 2_566
O1 Nd1 O4 156.08(14) . 2_566
O3 Nd1 O4 76.42(12) . 2_566
O2 Nd1 O6 88.02(15) . .
O1 Nd1 O6 88.82(14) . .
O3 Nd1 O6 145.17(14) . .
O4 Nd1 O6 77.17(13) 2_566 .
O2 Nd1 O5 165.83(16) . .
O1 Nd1 O5 77.00(15) . .
O3 Nd1 O5 75.83(15) . .
O4 Nd1 O5 81.14(15) 2_566 .
O6 Nd1 O5 78.01(17) . .
O2 Nd1 N1 73.94(13) . .
O1 Nd1 N1 73.74(13) . .
O3 Nd1 N1 64.60(12) . .
O4 Nd1 N1 126.63(12) 2_566 .
O6 Nd1 N1 150.06(14) . .
O5 Nd1 N1 119.72(16) . .
C1 O1 Nd1 145.6(3) . .
C14 O2 Nd1 144.3(3) . .
C16 O3 Nd1 118.3(3) . .
C16 O4 Nd1 123.9(3) . 2_566
C33 O5 C36 95.6(10) . .
C33 O5 C33' 28.3(9) . .
C36 O5 C33' 118.9(9) . .
C33 O5 Nd1 132.1(9) . .
C36 O5 Nd1 119.0(5) . .
C33' O5 Nd1 119.7(8) . .
C40 O6 C37 107.2(6) . .
C40 O6 Nd1 130.0(5) . .
C37 O6 Nd1 121.6(4) . .
C15 N1 C8 111.3(4) . .
C15 N1 C7 108.8(4) . .
C8 N1 C7 109.2(4) . .
C15 N1 Nd1 105.6(3) . .
C8 N1 Nd1 113.2(3) . .
C7 N1 Nd1 108.7(3) . .
O1 C1 C6 118.7(5) . .
O1 C1 C2 122.3(5) . .
C6 C1 C2 119.0(5) . .
C3 C2 C1 118.0(5) . .
C3 C2 C17 121.6(5) . .
C1 C2 C17 120.4(5) . .
C2 C3 C4 124.0(5) . .
C2 C3 H3A 118.0 . .
C4 C3 H3A 118.0 . .
C5 C4 C3 116.6(5) . .
C5 C4 C21 122.9(5) . .
C3 C4 C21 120.4(5) . .
C6 C5 C4 121.7(5) . .
C6 C5 H5A 119.2 . .
C4 C5 H5A 119.2 . .
C5 C6 C1 120.7(5) . .
C5 C6 C7 118.8(5) . .
C1 C6 C7 120.4(5) . .
N1 C7 C6 115.6(4) . .
N1 C7 H7A 108.4 . .
C6 C7 H7A 108.4 . .
N1 C7 H7B 108.4 . .
C6 C7 H7B 108.4 . .
H7A C7 H7B 107.4 . .
N1 C8 C9 116.2(4) . .
N1 C8 H8A 108.2 . .
C9 C8 H8A 108.2 . .
N1 C8 H8B 108.2 . .
C9 C8 H8B 108.2 . .
H8A C8 H8B 107.4 . .
C10 C9 C14 120.9(5) . .
C10 C9 C8 118.2(4) . .
C14 C9 C8 120.3(5) . .
C9 C10 C11 122.0(5) . .
C9 C10 H10A 119.0 . .
C11 C10 H10A 119.0 . .
C10 C11 C12 116.6(5) . .
C10 C11 C25 121.2(5) . .
C12 C11 C25 122.1(5) . .
C11 C12 C13 123.7(5) . .
C11 C12 H12A 118.1 . .
C13 C12 H12A 118.1 . .
C12 C13 C14 118.2(5) . .
C12 C13 C29 119.8(5) . .
C14 C13 C29 121.8(5) . .
O2 C14 C9 118.7(5) . .
O2 C14 C13 122.7(5) . .
C9 C14 C13 118.5(5) . .
N1 C15 C16 112.5(4) . .
N1 C15 H15A 109.1 . .
C16 C15 H15A 109.1 . .
N1 C15 H15B 109.1 . .
C16 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
O4 C16 O3 124.9(5) . .
O4 C16 C15 116.6(5) . .
O3 C16 C15 118.5(4) . .
C18 C17 C2 110.7(5) . .
C18 C17 C19 107.0(5) . .
C2 C17 C19 112.5(5) . .
C18 C17 C20 110.5(5) . .
C2 C17 C20 109.5(5) . .
C19 C17 C20 106.6(5) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C24 C21 C22 107.4(6) . .
C24 C21 C4 112.3(5) . .
C22 C21 C4 109.1(5) . .
C24 C21 C23 109.0(6) . .
C22 C21 C23 108.6(6) . .
C4 C21 C23 110.5(5) . .
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 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C28 C25 C27 108.2(5) . .
C28 C25 C11 110.1(5) . .
C27 C25 C11 111.6(5) . .
C28 C25 C26 108.5(5) . .
C27 C25 C26 109.2(6) . .
C11 C25 C26 109.2(5) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C13 113.0(5) . .
C30 C29 C31 107.2(6) . .
C13 C29 C31 110.0(5) . .
C30 C29 C32 107.9(6) . .
C13 C29 C32 108.2(5) . .
C31 C29 C32 110.5(6) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O5 C33 C34 101.1(17) . .
O5 C33 H33A 111.5 . .
C34 C33 H33A 111.5 . .
O5 C33 H33B 111.5 . .
C34 C33 H33B 111.5 . .
H33A C33 H33B 109.4 . .
C35 C34 C33 112.6(19) . .
C35 C34 H34C 109.1 . .
C33 C34 H34C 109.1 . .
C35 C34 H34D 109.1 . .
C33 C34 H34D 109.1 . .
H34C C34 H34D 107.8 . .
C36 C35 C34 89.9(17) . .
C36 C35 H35A 113.7 . .
C34 C35 H35A 113.7 . .
C36 C35 H35B 113.7 . .
C34 C35 H35B 113.7 . .
H35A C35 H35B 110.9 . .
O5 C33' C34' 94.6(12) . .
O5 C33' H33C 112.8 . .
C34' C33' H33C 112.8 . .
O5 C33' H33D 112.8 . .
C34' C33' H33D 112.8 . .
H33C C33' H33D 110.3 . .
C35' C34' C33' 112.8(16) . .
C35' C34' H34A 109.0 . .
C33' C34' H34A 109.0 . .
C35' C34' H34B 109.0 . .
C33' C34' H34B 109.0 . .
H34A C34' H34B 107.8 . .
C34' C35' C36 106.6(16) . .
C34' C35' H35C 110.4 . .
C36 C35' H35C 110.4 . .
C34' C35' H35D 110.4 . .
C36 C35' H35D 110.4 . .
H35C C35' H35D 108.6 . .
C35 C36 O5 126.1(12) . .
C35 C36 C35' 36.4(11) . .
O5 C36 C35' 94.5(10) . .
C35 C36 H36A 99.1 . .
O5 C36 H36A 132.8 . .
C35' C36 H36A 132.8 . .
C38 C37 O6 105.1(8) . .
C38 C37 H37A 110.7 . .
O6 C37 H37A 110.7 . .
C38 C37 H37B 110.7 . .
O6 C37 H37B 110.7 . .
H37A C37 H37B 108.8 . .
C39 C38 C37 111.5(9) . .
C39 C38 H38A 109.3 . .
C37 C38 H38A 109.3 . .
C39 C38 H38B 109.3 . .
C37 C38 H38B 109.3 . .
H38A C38 H38B 108.0 . .
C38 C39 C40 105.5(9) . .
C38 C39 H39A 110.6 . .
C40 C39 H39A 110.6 . .
C38 C39 H39B 110.6 . .
C40 C39 H39B 110.6 . .
H39A C39 H39B 108.8 . .
O6 C40 C39 104.8(8) . .
O6 C40 H40A 110.8 . .
C39 C40 H40A 110.8 . .
O6 C40 H40B 110.8 . .
C39 C40 H40B 110.8 . .
H40A C40 H40B 108.9 . .
Cl3 C42 C42 65.9(15) 2_556 2_556
Cl3 C42 Cl3 117.8(17) 2_556 .
C42 C42 Cl3 51.8(13) 2_556 .
C42 Cl3 C42 62.2(17) 2_556 .
C46 C43 Cl1 53(2) . .
C46 C43 C41 109(3) . .
Cl1 C43 C41 100(2) . .
C45 O44 Cl1 80(2) . .
C45 O44 C46 101(2) . .
Cl1 O44 C46 42.7(16) . .
C45 O44 Cl2 52.5(19) . .
Cl1 O44 Cl2 110.2(15) . .
C46 O44 Cl2 94.7(18) . .
C46 Cl1 C43 58(2) . .
C46 Cl1 O44 71(2) . .
C43 Cl1 O44 100.6(18) . .
C46 Cl1 C45 95(2) . .
C43 Cl1 C45 82.2(16) . .
O44 Cl1 C45 44.7(15) . .
C46 Cl1 C41 76.1(18) . .
C43 Cl1 C41 40.3(12) . .
O44 Cl1 C41 73.2(11) . .
C45 Cl1 C41 42.3(11) . .
C45 Cl2 C41 57.5(15) . .
C45 Cl2 O44 51.6(16) . .
C41 Cl2 O44 85.3(12) . .
C43 C41 C45 101(2) . .
C43 C41 Cl2 112.1(18) . .
C45 C41 Cl2 52.5(16) . .
C43 C41 Cl1 40.1(14) . .
C45 C41 Cl1 61.3(14) . .
Cl2 C41 Cl1 90.6(8) . .
O44 C45 Cl2 76(2) . .
O44 C45 C41 105(3) . .
Cl2 C45 C41 70(2) . .
O44 C45 Cl1 55.1(16) . .
Cl2 C45 Cl1 109(2) . .
C41 C45 Cl1 76.4(16) . .
Cl1 C46 C43 69(3) . .
Cl1 C46 O44 66(2) . .
C43 C46 O44 104(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.215(4) .
Nd1 O1 2.218(4) .
Nd1 O3 2.426(4) .
Nd1 O4 2.469(4) 2_566
Nd1 O6 2.521(4) .
Nd1 O5 2.588(5) .
Nd1 N1 2.621(4) .
O1 C1 1.332(6) .
O2 C14 1.340(7) .
O3 C16 1.261(7) .
O4 C16 1.255(6) .
O4 Nd1 2.469(4) 2_566
O5 C33 1.35(2) .
O5 C36 1.424(11) .
O5 C33' 1.544(16) .
O6 C40 1.428(10) .
O6 C37 1.461(10) .
N1 C15 1.478(6) .
N1 C8 1.476(6) .
N1 C7 1.489(6) .
C1 C6 1.399(7) .
C1 C2 1.421(7) .
C2 C3 1.384(8) .
C2 C17 1.532(8) .
C3 C4 1.401(8) .
C3 H3A 0.9300 .
C4 C5 1.390(8) .
C4 C21 1.533(7) .
C5 C6 1.389(7) .
C5 H5A 0.9300 .
C6 C7 1.519(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.516(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.385(7) .
C9 C14 1.406(7) .
C10 C11 1.387(8) .
C10 H10A 0.9300 .
C11 C12 1.388(8) .
C11 C25 1.541(8) .
C12 C13 1.404(8) .
C12 H12A 0.9300 .
C13 C14 1.407(8) .
C13 C29 1.544(8) .
C15 C16 1.514(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C17 C18 1.527(9) .
C17 C19 1.541(8) .
C17 C20 1.541(8) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C24 1.521(10) .
C21 C22 1.528(9) .
C21 C23 1.534(9) .
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 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C28 1.518(8) .
C25 C27 1.535(9) .
C25 C26 1.543(9) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.528(9) .
C29 C31 1.543(9) .
C29 C32 1.545(10) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.59(3) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.43(3) .
C34 H34C 0.9700 .
C34 H34D 0.9700 .
C35 C36 1.40(2) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C33' C34' 1.63(2) .
C33' H33C 0.9700 .
C33' H33D 0.9700 .
C34' C35' 1.36(3) .
C34' H34A 0.9700 .
C34' H34B 0.9700 .
C35' C36 1.70(2) .
C35' H35C 0.9700 .
C35' H35D 0.9700 .
C36 H36A 0.9300 .
C37 C38 1.428(13) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.374(14) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.494(12) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C42 Cl3 1.54(2) 2_556
C42 C42 1.74(6) 2_556
C42 Cl3 1.79(3) .
Cl3 C42 1.54(2) 2_556
C43 C46 1.29(4) .
C43 Cl1 1.42(3) .
C43 C41 1.42(3) .
O44 C45 1.40(4) .
O44 Cl1 1.63(3) .
O44 C46 1.68(4) .
O44 Cl2 1.73(3) .
Cl1 C46 1.21(4) .
Cl1 C45 1.96(3) .
Cl1 C41 2.168(18) .
Cl2 C45 1.41(4) .
Cl2 C41 1.674(19) .
C41 C45 1.50(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Nd1 O1 C1 -63.7(6) . .
O3 Nd1 O1 C1 60.2(6) . .
O4 Nd1 O1 C1 155.1(5) 2_566 .
O6 Nd1 O1 C1 -151.3(6) . .
O5 Nd1 O1 C1 130.7(6) . .
N1 Nd1 O1 C1 4.0(6) . .
O1 Nd1 O2 C14 86.3(6) . .
O3 Nd1 O2 C14 -31.8(6) . .
O4 Nd1 O2 C14 -108.4(6) 2_566 .
O6 Nd1 O2 C14 174.5(6) . .
O5 Nd1 O2 C14 -175.9(6) . .
N1 Nd1 O2 C14 18.7(5) . .
O2 Nd1 O3 C16 19.2(4) . .
O1 Nd1 O3 C16 -97.9(4) . .
O4 Nd1 O3 C16 106.6(4) 2_566 .
O6 Nd1 O3 C16 148.3(3) . .
O5 Nd1 O3 C16 -169.3(4) . .
N1 Nd1 O3 C16 -36.0(3) . .
O2 Nd1 O5 C33 77.5(14) . .
O1 Nd1 O5 C33 178.8(13) . .
O3 Nd1 O5 C33 -69.6(13) . .
O4 Nd1 O5 C33 8.6(13) 2_566 .
O6 Nd1 O5 C33 87.2(13) . .
N1 Nd1 O5 C33 -118.8(13) . .
O2 Nd1 O5 C36 -151.8(7) . .
O1 Nd1 O5 C36 -50.5(6) . .
O3 Nd1 O5 C36 61.2(6) . .
O4 Nd1 O5 C36 139.3(6) 2_566 .
O6 Nd1 O5 C36 -142.0(6) . .
N1 Nd1 O5 C36 12.0(6) . .
O2 Nd1 O5 C33' 45.8(11) . .
O1 Nd1 O5 C33' 147.1(8) . .
O3 Nd1 O5 C33' -101.2(8) . .
O4 Nd1 O5 C33' -23.1(8) 2_566 .
O6 Nd1 O5 C33' 55.6(8) . .
N1 Nd1 O5 C33' -150.4(8) . .
O2 Nd1 O6 C40 -148.2(7) . .
O1 Nd1 O6 C40 -42.8(7) . .
O3 Nd1 O6 C40 76.1(7) . .
O4 Nd1 O6 C40 117.6(7) 2_566 .
O5 Nd1 O6 C40 34.1(7) . .
N1 Nd1 O6 C40 -96.2(8) . .
O2 Nd1 O6 C37 46.1(7) . .
O1 Nd1 O6 C37 151.5(7) . .
O3 Nd1 O6 C37 -89.6(7) . .
O4 Nd1 O6 C37 -48.1(7) 2_566 .
O5 Nd1 O6 C37 -131.6(7) . .
N1 Nd1 O6 C37 98.1(7) . .
O2 Nd1 N1 C15 -93.7(3) . .
O1 Nd1 N1 C15 154.5(3) . .
O3 Nd1 N1 C15 36.1(3) . .
O4 Nd1 N1 C15 -11.3(4) 2_566 .
O6 Nd1 N1 C15 -148.8(3) . .
O5 Nd1 N1 C15 90.4(3) . .
O2 Nd1 N1 C8 28.3(3) . .
O1 Nd1 N1 C8 -83.5(3) . .
O3 Nd1 N1 C8 158.0(3) . .
O4 Nd1 N1 C8 110.6(3) 2_566 .
O6 Nd1 N1 C8 -26.8(5) . .
O5 Nd1 N1 C8 -147.6(3) . .
O2 Nd1 N1 C7 149.7(3) . .
O1 Nd1 N1 C7 37.9(3) . .
O3 Nd1 N1 C7 -80.5(3) . .
O4 Nd1 N1 C7 -127.9(3) 2_566 .
O6 Nd1 N1 C7 94.6(4) . .
O5 Nd1 N1 C7 -26.2(3) . .
Nd1 O1 C1 C6 -21.4(9) . .
Nd1 O1 C1 C2 158.4(4) . .
O1 C1 C2 C3 -177.9(5) . .
C6 C1 C2 C3 1.9(8) . .
O1 C1 C2 C17 0.6(8) . .
C6 C1 C2 C17 -179.6(5) . .
C1 C2 C3 C4 0.6(9) . .
C17 C2 C3 C4 -177.9(5) . .
C2 C3 C4 C5 -2.0(9) . .
C2 C3 C4 C21 -179.4(5) . .
C3 C4 C5 C6 0.9(8) . .
C21 C4 C5 C6 178.2(5) . .
C4 C5 C6 C1 1.6(8) . .
C4 C5 C6 C7 -175.5(5) . .
O1 C1 C6 C5 176.8(5) . .
C2 C1 C6 C5 -3.0(8) . .
O1 C1 C6 C7 -6.2(8) . .
C2 C1 C6 C7 174.0(5) . .
C15 N1 C7 C6 172.9(4) . .
C8 N1 C7 C6 51.3(6) . .
Nd1 N1 C7 C6 -72.6(5) . .
C5 C6 C7 N1 -124.7(5) . .
C1 C6 C7 N1 58.2(7) . .
C15 N1 C8 C9 53.4(6) . .
C7 N1 C8 C9 173.4(4) . .
Nd1 N1 C8 C9 -65.3(5) . .
N1 C8 C9 C10 -129.5(5) . .
N1 C8 C9 C14 59.3(6) . .
C14 C9 C10 C11 0.5(8) . .
C8 C9 C10 C11 -170.6(5) . .
C9 C10 C11 C12 0.4(8) . .
C9 C10 C11 C25 178.7(5) . .
C10 C11 C12 C13 -1.1(8) . .
C25 C11 C12 C13 -179.4(5) . .
C11 C12 C13 C14 0.9(9) . .
C11 C12 C13 C29 175.7(5) . .
Nd1 O2 C14 C9 -31.1(8) . .
Nd1 O2 C14 C13 149.2(5) . .
C10 C9 C14 O2 179.6(5) . .
C8 C9 C14 O2 -9.5(7) . .
C10 C9 C14 C13 -0.8(8) . .
C8 C9 C14 C13 170.2(5) . .
C12 C13 C14 O2 179.7(5) . .
C29 C13 C14 O2 5.0(8) . .
C12 C13 C14 C9 0.0(8) . .
C29 C13 C14 C9 -174.6(5) . .
C8 N1 C15 C16 -160.8(4) . .
C7 N1 C15 C16 78.9(5) . .
Nd1 N1 C15 C16 -37.6(5) . .
Nd1 O4 C16 O3 48.4(7) 2_566 .
Nd1 O4 C16 C15 -128.8(4) 2_566 .
Nd1 O3 C16 O4 -148.7(4) . .
Nd1 O3 C16 C15 28.4(6) . .
N1 C15 C16 O4 -172.3(4) . .
N1 C15 C16 O3 10.3(7) . .
C3 C2 C17 C18 -124.4(6) . .
C1 C2 C17 C18 57.2(7) . .
C3 C2 C17 C19 -4.8(8) . .
C1 C2 C17 C19 176.8(5) . .
C3 C2 C17 C20 113.6(6) . .
C1 C2 C17 C20 -64.8(7) . .
C5 C4 C21 C24 14.3(8) . .
C3 C4 C21 C24 -168.5(6) . .
C5 C4 C21 C22 -104.6(7) . .
C3 C4 C21 C22 72.7(7) . .
C5 C4 C21 C23 136.2(6) . .
C3 C4 C21 C23 -46.5(8) . .
C10 C11 C25 C28 -43.5(7) . .
C12 C11 C25 C28 134.7(6) . .
C10 C11 C25 C27 -163.7(6) . .
C12 C11 C25 C27 14.5(8) . .
C10 C11 C25 C26 75.5(7) . .
C12 C11 C25 C26 -106.3(6) . .
C12 C13 C29 C30 4.1(9) . .
C14 C13 C29 C30 178.7(6) . .
C12 C13 C29 C31 123.9(6) . .
C14 C13 C29 C31 -61.5(8) . .
C12 C13 C29 C32 -115.3(6) . .
C14 C13 C29 C32 59.3(7) . .
C36 O5 C33 C34 -33.4(15) . .
C33' O5 C33 C34 179(3) . .
Nd1 O5 C33 C34 104.9(15) . .
O5 C33 C34 C35 32(3) . .
C33 C34 C35 C36 -10(2) . .
C33 O5 C33' C34' 14(2) . .
C36 O5 C33' C34' -23.6(13) . .
Nd1 O5 C33' C34' 138.9(8) . .
O5 C33' C34' C35' -3.2(19) . .
C33' C34' C35' C36 23(2) . .
C34 C35 C36 O5 -16(2) . .
C34 C35 C36 C35' 18(2) . .
C33 O5 C36 C35 37.2(17) . .
C33' O5 C36 C35 54.1(17) . .
Nd1 O5 C36 C35 -108.4(14) . .
C33 O5 C36 C35' 17.7(13) . .
C33' O5 C36 C35' 34.7(13) . .
Nd1 O5 C36 C35' -127.9(9) . .
C34' C35' C36 C35 174(3) . .
C34' C35' C36 O5 -32.9(16) . .
C40 O6 C37 C38 -15.3(12) . .
Nd1 O6 C37 C38 153.3(8) . .
O6 C37 C38 C39 -0.1(16) . .
C37 C38 C39 C40 14.6(17) . .
C37 O6 C40 C39 23.8(11) . .
Nd1 O6 C40 C39 -143.5(7) . .
C38 C39 C40 O6 -23.6(14) . .
Cl3 C42 Cl3 C42 0.000(3) 2_556 2_556
C41 C43 Cl1 C46 107(4) . .
C46 C43 Cl1 O44 -60(3) . .
C41 C43 Cl1 O44 47(3) . .
C46 C43 Cl1 C45 -101(3) . .
C41 C43 Cl1 C45 6(2) . .
C46 C43 Cl1 C41 -107(4) . .
C45 O44 Cl1 C46 -118(3) . .
Cl2 O44 Cl1 C46 -74(3) . .
C45 O44 Cl1 C43 -67(3) . .
C46 O44 Cl1 C43 51(2) . .
Cl2 O44 Cl1 C43 -24(3) . .
C46 O44 Cl1 C45 118(3) . .
Cl2 O44 Cl1 C45 43.8(19) . .
C45 O44 Cl1 C41 -37.5(19) . .
C46 O44 Cl1 C41 80.7(19) . .
Cl2 O44 Cl1 C41 6.3(17) . .
Cl1 O44 Cl2 C45 -59(2) . .
C46 O44 Cl2 C45 -100(3) . .
C45 O44 Cl2 C41 52(2) . .
Cl1 O44 Cl2 C41 -8(2) . .
C46 O44 Cl2 C41 -49(2) . .
C46 C43 C41 C45 45(4) . .
Cl1 C43 C41 C45 -9(3) . .
C46 C43 C41 Cl2 -9(4) . .
Cl1 C43 C41 Cl2 -62(3) . .
C46 C43 C41 Cl1 54(3) . .
C45 Cl2 C41 C43 87(2) . .
O44 Cl2 C41 C43 40(2) . .
O44 Cl2 C41 C45 -46.6(18) . .
C45 Cl2 C41 Cl1 52.1(16) . .
O44 Cl2 C41 Cl1 5.5(14) . .
C46 Cl1 C41 C43 -57(3) . .
O44 Cl1 C41 C43 -131(3) . .
C45 Cl1 C41 C43 -170(3) . .
C46 Cl1 C41 C45 114(3) . .
C43 Cl1 C41 C45 170(3) . .
O44 Cl1 C41 C45 39(2) . .
C46 Cl1 C41 Cl2 68(2) . .
C43 Cl1 C41 Cl2 125(3) . .
O44 Cl1 C41 Cl2 -6.1(16) . .
C45 Cl1 C41 Cl2 -45.6(17) . .
Cl1 O44 C45 Cl2 125.0(16) . .
C46 O44 C45 Cl2 87(3) . .
Cl1 O44 C45 C41 61(2) . .
C46 O44 C45 C41 23(4) . .
Cl2 O44 C45 C41 -64(2) . .
C46 O44 C45 Cl1 -37.5(19) . .
Cl2 O44 C45 Cl1 -125.0(16) . .
C41 Cl2 C45 O44 -112(2) . .
O44 Cl2 C45 C41 112(2) . .
C41 Cl2 C45 Cl1 -67.3(16) . .
O44 Cl2 C45 Cl1 45.1(14) . .
C43 C41 C45 O44 -41(4) . .
Cl2 C41 C45 O44 68(3) . .
Cl1 C41 C45 O44 -47(2) . .
C43 C41 C45 Cl2 -110(2) . .
Cl1 C41 C45 Cl2 -115.8(16) . .
C43 C41 C45 Cl1 6(2) . .
Cl2 C41 C45 Cl1 115.8(16) . .
C46 Cl1 C45 O44 57(3) . .
C43 Cl1 C45 O44 114(3) . .
C41 Cl1 C45 O44 120(3) . .
C46 Cl1 C45 Cl2 0(3) . .
C43 Cl1 C45 Cl2 57(2) . .
O44 Cl1 C45 Cl2 -57(2) . .
C41 Cl1 C45 Cl2 63(2) . .
C46 Cl1 C45 C41 -63(2) . .
C43 Cl1 C45 C41 -6(2) . .
O44 Cl1 C45 C41 -120(3) . .
O44 Cl1 C46 C43 116(2) . .
C45 Cl1 C46 C43 78(2) . .
C41 Cl1 C46 C43 39.5(18) . .
C43 Cl1 C46 O44 -116(2) . .
C45 Cl1 C46 O44 -38.4(15) . .
C41 Cl1 C46 O44 -76.7(14) . .
C41 C43 C46 Cl1 -87(3) . .
Cl1 C43 C46 O44 58(2) . .
C41 C43 C46 O44 -30(4) . .
C45 O44 C46 Cl1 62(3) . .
Cl2 O44 C46 Cl1 115(2) . .
C45 O44 C46 C43 3(4) . .
Cl1 O44 C46 C43 -60(3) . .
Cl2 O44 C46 C43 55(4) . .
