#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:50:40 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/94/7039438.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_7039438
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
'C120 H138 N2 Nd2 O12, C3 H2 Cl2, C5, 2(C H2 Cl2)'
_chemical_formula_sum            'C130 H144 Cl6 N2 Nd2 O12'
_chemical_formula_weight         2427.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.00
_cell_angle_beta                 91.863(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1627(5)
_cell_length_b                   20.6272(5)
_cell_length_c                   21.0099(5)
_cell_measurement_reflns_used    4771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5090
_cell_measurement_theta_min      3.5470
_cell_volume                     6134.5(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26909
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91988
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         10775
_refine_ls_number_restraints     1536
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                7402
_reflns_number_total             10775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01486k1.cif
_cod_data_source_block           hy110
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               7039438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.48893(2) 0.460618(16) 0.124756(15) 0.02360(12) Uani 1 1 d . . .
O1 O 0.6434(3) 0.46740(19) 0.1506(2) 0.0273(10) Uani 1 1 d . . .
O2 O 0.4239(3) 0.4845(2) 0.21792(19) 0.0286(10) Uani 1 1 d . . .
O3 O 0.4327(3) 0.5315(2) 0.0407(2) 0.0314(11) Uani 1 1 d . . .
O4 O 0.4854(3) 0.6035(2) -0.02885(19) 0.0322(11) Uani 1 1 d . . .
O5 O 0.4950(4) 0.3458(2) 0.1643(2) 0.0399(12) Uani 1 1 d . B .
O6 O 0.3182(3) 0.4259(2) 0.0983(2) 0.0452(13) Uani 1 1 d . . .
N1 N 0.5224(4) 0.5851(2) 0.1426(2) 0.0213(11) Uani 1 1 d . . .
C7 C 0.6062(4) 0.5971(3) 0.1848(3) 0.0249(11) Uani 1 1 d U . .
H7A H 0.5975 0.5748 0.2248 0.030 Uiso 1 1 calc R . .
H7B H 0.6097 0.6432 0.1939 0.030 Uiso 1 1 calc R . .
C6 C 0.6989(4) 0.5757(3) 0.1581(3) 0.0252(12) Uani 1 1 d U . .
C1 C 0.7136(5) 0.5099(3) 0.1444(3) 0.0251(11) Uani 1 1 d U . .
C2 C 0.8055(5) 0.4902(3) 0.1251(3) 0.0277(12) Uani 1 1 d U . .
C3 C 0.8740(5) 0.5383(3) 0.1199(3) 0.0300(12) Uani 1 1 d U . .
H3A H 0.9335 0.5259 0.1070 0.036 Uiso 1 1 calc R . .
C4 C 0.8592(5) 0.6036(3) 0.1326(3) 0.0309(12) Uani 1 1 d U . .
C5 C 0.7711(4) 0.6212(3) 0.1519(3) 0.0287(12) Uani 1 1 d U . .
H5A H 0.7591 0.6645 0.1610 0.034 Uiso 1 1 calc R . .
C8 C 0.4365(4) 0.6121(3) 0.1719(3) 0.0235(12) Uani 1 1 d U . .
H8A H 0.3811 0.5953 0.1490 0.028 Uiso 1 1 calc R . .
H8B H 0.4366 0.6588 0.1667 0.028 Uiso 1 1 calc R . .
C9 C 0.4285(4) 0.5966(3) 0.2417(3) 0.0250(12) Uani 1 1 d U . .
C14 C 0.4202(4) 0.5311(3) 0.2612(3) 0.0249(11) Uani 1 1 d U . .
C13 C 0.4113(5) 0.5174(3) 0.3269(3) 0.0273(12) Uani 1 1 d U . .
C12 C 0.4095(4) 0.5691(3) 0.3693(3) 0.0282(11) Uani 1 1 d U . .
H12A H 0.4032 0.5602 0.4123 0.034 Uiso 1 1 calc R . .
C11 C 0.4168(4) 0.6339(3) 0.3506(3) 0.0252(12) Uani 1 1 d U . .
C10 C 0.4261(4) 0.6461(3) 0.2861(3) 0.0255(12) Uani 1 1 d U . .
H10A H 0.4310 0.6888 0.2723 0.031 Uiso 1 1 calc R . .
C15 C 0.5346(5) 0.6157(3) 0.0797(3) 0.0246(12) Uani 1 1 d U . .
H15A H 0.6012 0.6156 0.0700 0.029 Uiso 1 1 calc R . .
H15B H 0.5139 0.6605 0.0814 0.029 Uiso 1 1 calc R . .
C16 C 0.4793(5) 0.5809(3) 0.0267(3) 0.0272(14) Uani 1 1 d U . .
C17 C 0.8274(5) 0.4191(3) 0.1140(3) 0.0315(13) Uani 1 1 d U . .
C18 C 0.9274(5) 0.4103(4) 0.0882(4) 0.0443(18) Uani 1 1 d U . .
H18A H 0.9316 0.4326 0.0483 0.066 Uiso 1 1 calc R . .
H18B H 0.9398 0.3650 0.0821 0.066 Uiso 1 1 calc R . .
H18C H 0.9732 0.4279 0.1182 0.066 Uiso 1 1 calc R . .
C19 C 0.7574(5) 0.3892(3) 0.0637(3) 0.0420(17) Uani 1 1 d U . .
H19A H 0.7581 0.4144 0.0253 0.063 Uiso 1 1 calc R . .
H19B H 0.6949 0.3892 0.0801 0.063 Uiso 1 1 calc R . .
H19C H 0.7761 0.3455 0.0548 0.063 Uiso 1 1 calc R . .
C20 C 0.8302(5) 0.3815(3) 0.1771(3) 0.0367(13) Uani 1 1 d U . .
C21 C 0.8441(6) 0.4115(4) 0.2350(4) 0.0474(14) Uani 1 1 d U . .
H21A H 0.8471 0.4565 0.2369 0.057 Uiso 1 1 calc R . .
C22 C 0.8537(7) 0.3753(4) 0.2914(4) 0.0614(18) Uani 1 1 d U . .
H22A H 0.8624 0.3964 0.3302 0.074 Uiso 1 1 calc R . .
C23 C 0.8504(6) 0.3095(4) 0.2896(4) 0.0590(18) Uani 1 1 d U . .
H23A H 0.8584 0.2857 0.3270 0.071 Uiso 1 1 calc R . .
C24 C 0.8353(6) 0.2786(4) 0.2334(4) 0.0546(17) Uani 1 1 d U . .
H24A H 0.8309 0.2336 0.2324 0.066 Uiso 1 1 calc R . .
C25 C 0.8264(6) 0.3137(4) 0.1772(4) 0.0483(15) Uani 1 1 d U . .
H25A H 0.8177 0.2918 0.1388 0.058 Uiso 1 1 calc R . .
C26 C 0.9401(5) 0.6521(3) 0.1270(3) 0.0339(14) Uani 1 1 d U . .
C27 C 0.9688(6) 0.6523(4) 0.0571(4) 0.055(2) Uani 1 1 d U . .
H27A H 0.9880 0.6094 0.0452 0.083 Uiso 1 1 calc R . .
H27B H 1.0204 0.6818 0.0521 0.083 Uiso 1 1 calc R . .
H27C H 0.9161 0.6657 0.0304 0.083 Uiso 1 1 calc R . .
C28 C 0.9109(5) 0.7213(3) 0.1435(4) 0.0474(18) Uani 1 1 d U . .
H28A H 0.8927 0.7229 0.1871 0.071 Uiso 1 1 calc R . .
H28B H 0.8585 0.7342 0.1162 0.071 Uiso 1 1 calc R . .
H28C H 0.9631 0.7501 0.1376 0.071 Uiso 1 1 calc R . .
C29 C 1.0233(5) 0.6350(3) 0.1723(3) 0.0369(13) Uani 1 1 d U . .
C30 C 1.1137(5) 0.6557(4) 0.1604(4) 0.0463(15) Uani 1 1 d U . .
H30A H 1.1246 0.6784 0.1231 0.056 Uiso 1 1 calc R . .
C31 C 1.1875(6) 0.6437(4) 0.2024(4) 0.0513(17) Uani 1 1 d U . .
H31A H 1.2476 0.6585 0.1931 0.062 Uiso 1 1 calc R . .
C32 C 1.1745(6) 0.6106(4) 0.2574(4) 0.0513(17) Uani 1 1 d U . .
H32A H 1.2253 0.6028 0.2855 0.062 Uiso 1 1 calc R . .
C33 C 1.0857(6) 0.5887(4) 0.2712(4) 0.0509(17) Uani 1 1 d U . .
H33A H 1.0759 0.5656 0.3084 0.061 Uiso 1 1 calc R . .
C34 C 1.0114(5) 0.6016(4) 0.2290(4) 0.0422(14) Uani 1 1 d U . .
H34A H 0.9513 0.5876 0.2389 0.051 Uiso 1 1 calc R . .
C44 C 0.4048(5) 0.4477(3) 0.3500(3) 0.0318(13) Uani 1 1 d U . .
C45 C 0.4973(5) 0.4124(3) 0.3352(3) 0.0398(16) Uani 1 1 d U . .
H45A H 0.5067 0.4136 0.2901 0.060 Uiso 1 1 calc R . .
H45B H 0.4937 0.3682 0.3490 0.060 Uiso 1 1 calc R . .
H45C H 0.5493 0.4335 0.3571 0.060 Uiso 1 1 calc R . .
C46 C 0.3960(5) 0.4427(3) 0.4231(3) 0.0380(16) Uani 1 1 d U . .
H46A H 0.3387 0.4635 0.4354 0.057 Uiso 1 1 calc R . .
H46B H 0.4491 0.4636 0.4439 0.057 Uiso 1 1 calc R . .
H46C H 0.3945 0.3979 0.4354 0.057 Uiso 1 1 calc R . .
C47 C 0.3173(5) 0.4131(3) 0.3211(3) 0.0346(12) Uani 1 1 d U . .
C48 C 0.2304(5) 0.4448(4) 0.3194(3) 0.0409(13) Uani 1 1 d U . .
H48A H 0.2280 0.4879 0.3322 0.049 Uiso 1 1 calc R . .
C49 C 0.1475(6) 0.4146(4) 0.2993(4) 0.0507(15) Uani 1 1 d U . .
H49A H 0.0907 0.4372 0.2991 0.061 Uiso 1 1 calc R . .
C50 C 0.1495(6) 0.3508(4) 0.2797(4) 0.0503(16) Uani 1 1 d U . .
H50A H 0.0943 0.3298 0.2661 0.060 Uiso 1 1 calc R . .
C51 C 0.2344(6) 0.3190(4) 0.2807(4) 0.0511(16) Uani 1 1 d U . .
H51A H 0.2363 0.2760 0.2676 0.061 Uiso 1 1 calc R . .
C52 C 0.3175(6) 0.3491(4) 0.3008(3) 0.0430(14) Uani 1 1 d U . .
H52A H 0.3741 0.3262 0.3007 0.052 Uiso 1 1 calc R . .
C35 C 0.4202(5) 0.6871(3) 0.4020(3) 0.0341(14) Uani 1 1 d U . .
C36 C 0.4024(6) 0.7547(3) 0.3738(3) 0.0408(17) Uani 1 1 d U . .
H36A H 0.3411 0.7558 0.3529 0.061 Uiso 1 1 calc R . .
H36B H 0.4498 0.7643 0.3436 0.061 Uiso 1 1 calc R . .
H36C H 0.4051 0.7864 0.4073 0.061 Uiso 1 1 calc R . .
C37 C 0.5193(5) 0.6867(3) 0.4350(3) 0.0378(16) Uani 1 1 d U . .
H37A H 0.5318 0.6446 0.4528 0.057 Uiso 1 1 calc R . .
H37B H 0.5217 0.7186 0.4683 0.057 Uiso 1 1 calc R . .
H37C H 0.5659 0.6967 0.4043 0.057 Uiso 1 1 calc R . .
C38 C 0.3423(5) 0.6732(3) 0.4495(3) 0.0360(13) Uani 1 1 d U . .
C39 C 0.3603(5) 0.6605(4) 0.5131(3) 0.0403(14) Uani 1 1 d U . .
H39A H 0.4224 0.6598 0.5289 0.048 Uiso 1 1 calc R . .
C40 C 0.2872(6) 0.6486(4) 0.5541(4) 0.0490(16) Uani 1 1 d U . .
H40A H 0.3011 0.6411 0.5970 0.059 Uiso 1 1 calc R . .
C41 C 0.1964(6) 0.6477(4) 0.5324(4) 0.0568(18) Uani 1 1 d U . .
H41A H 0.1478 0.6403 0.5602 0.068 Uiso 1 1 calc R . .
C42 C 0.1769(6) 0.6579(5) 0.4687(4) 0.0632(18) Uani 1 1 d U . .
H42A H 0.1149 0.6558 0.4528 0.076 Uiso 1 1 calc R . .
C43 C 0.2494(6) 0.6715(4) 0.4281(4) 0.0484(15) Uani 1 1 d U . .
H43A H 0.2351 0.6796 0.3854 0.058 Uiso 1 1 calc R . .
C53 C 0.4380(7) 0.2928(4) 0.1379(4) 0.0593(18) Uani 1 1 d U . .
H53A H 0.3731 0.2912 0.1296 0.071 Uiso 1 1 calc R A 1
C54 C 0.4840(13) 0.2317(8) 0.1605(10) 0.057(3) Uani 0.50 1 d PU B 2
H54A H 0.4738 0.1965 0.1305 0.069 Uiso 0.50 1 calc PR B 2
H54B H 0.4624 0.2188 0.2020 0.069 Uiso 0.50 1 calc PR B 2
C54' C 0.5122(14) 0.2404(9) 0.1272(10) 0.062(3) Uani 0.50 1 d PU B 1
H54C H 0.4877 0.1983 0.1390 0.074 Uiso 0.50 1 calc PR B 1
H54D H 0.5277 0.2390 0.0826 0.074 Uiso 0.50 1 calc PR B 1
C55 C 0.5915(7) 0.2546(4) 0.1638(4) 0.0613(18) Uani 1 1 d U . .
H55A H 0.6462 0.2564 0.1372 0.074 Uiso 1 1 calc R B 1
H55B H 0.6022 0.2212 0.1957 0.074 Uiso 1 1 calc R B 1
C56 C 0.5776(6) 0.3185(4) 0.1953(4) 0.0517(17) Uani 1 1 d U B .
H56A H 0.5681 0.3129 0.2405 0.062 Uiso 1 1 calc R . .
H56B H 0.6320 0.3463 0.1899 0.062 Uiso 1 1 calc R . .
C57 C 0.2619(6) 0.4364(5) 0.0410(4) 0.061(2) Uani 1 1 d U . .
H57A H 0.2424 0.3954 0.0220 0.073 Uiso 1 1 calc R . .
H57B H 0.2969 0.4608 0.0101 0.073 Uiso 1 1 calc R . .
C58 C 0.1782(7) 0.4740(6) 0.0623(4) 0.080(2) Uani 1 1 d U . .
H58A H 0.1199 0.4552 0.0453 0.096 Uiso 1 1 calc R . .
H58B H 0.1818 0.5188 0.0484 0.096 Uiso 1 1 calc R . .
C59 C 0.1831(7) 0.4697(5) 0.1336(5) 0.081(2) Uani 1 1 d U . .
H59A H 0.2041 0.5105 0.1523 0.097 Uiso 1 1 calc R . .
H59B H 0.1219 0.4587 0.1500 0.097 Uiso 1 1 calc R . .
C60 C 0.2504(6) 0.4192(5) 0.1468(4) 0.0608(15) Uani 1 1 d U . .
H60A H 0.2800 0.4247 0.1887 0.073 Uiso 1 1 calc R . .
H60B H 0.2204 0.3770 0.1445 0.073 Uiso 1 1 calc R . .
C61 C -0.3201(12) 0.5554(9) 0.3506(7) 0.058(3) Uani 0.50 1 d PU . .
H61A H -0.3822 0.5747 0.3450 0.069 Uiso 0.50 1 calc PR . .
H61B H -0.3161 0.5202 0.3202 0.069 Uiso 0.50 1 calc PR . .
C62 C 0.8249(8) 0.6741(6) 0.5472(6) 0.096(4) Uani 1 1 d . . .
H62A H 0.8073 0.6522 0.5859 0.115 Uiso 1 1 calc R C 1
H62B H 0.8061 0.6484 0.5103 0.115 Uiso 1 1 calc R C 1
C63 C 0.0509(8) 0.4871(5) 0.4425(4) 0.078(2) Uani 1 1 d U . .
C64 C -0.0248(9) 0.5144(7) 0.4273(5) 0.093(3) Uani 1 1 d U . .
Cl1 Cl 0.9420(3) 0.6954(2) 0.5479(2) 0.1550(18) Uani 1 1 d . D .
Cl2 Cl 0.7827(15) 0.7554(8) 0.5426(11) 0.143(9) Uani 0.30 1 d P D 1
Cl2' Cl 0.7418(6) 0.7247(4) 0.5225(5) 0.149(4) Uani 0.70 1 d P D 1
Cl3 Cl -0.3115(4) 0.5244(3) 0.4226(2) 0.0736(15) Uani 0.50 1 d P . .
Cl4 Cl -0.2400(4) 0.6107(3) 0.3330(3) 0.0929(19) Uani 0.50 1 d P . .
C65 C -0.1436(17) 0.5583(12) 0.3637(10) 0.093(3) Uani 0.50 1 d PU . .
C66 C -0.2218(18) 0.5655(13) 0.4351(10) 0.098(3) Uani 0.50 1 d PU . .
C67 C 0.0000 0.5000 0.5000 0.114(3) Uani 1 2 d SU . .
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'
Nd Nd -0.1943 3.0179 '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
O1 Nd1 O2 101.56(15) . .
O1 Nd1 O3 115.89(15) . .
O2 Nd1 O3 111.74(15) . .
O1 Nd1 O4 93.63(15) . 3_665
O2 Nd1 O4 155.87(15) . 3_665
O3 Nd1 O4 77.23(14) . 3_665
O1 Nd1 O5 87.47(16) . .
O2 Nd1 O5 85.95(15) . .
O3 Nd1 O5 145.34(15) . .
O4 Nd1 O5 76.01(14) 3_665 .
O1 Nd1 O6 167.35(16) . .
O2 Nd1 O6 80.77(16) . .
O3 Nd1 O6 73.93(15) . .
O4 Nd1 O6 80.49(16) 3_665 .
O5 Nd1 O6 80.26(16) . .
O1 Nd1 N1 74.65(15) . .
O2 Nd1 N1 74.87(14) . .
O3 Nd1 N1 64.30(14) . .
O4 Nd1 N1 127.79(14) 3_665 .
O5 Nd1 N1 150.22(16) . .
O6 Nd1 N1 117.79(16) . .
C1 O1 Nd1 137.9(4) . .
C14 O2 Nd1 141.7(4) . .
C16 O3 Nd1 120.1(4) . .
C16 O4 Nd1 125.3(4) . 3_665
C56 O5 C53 108.2(6) . .
C56 O5 Nd1 122.6(4) . .
C53 O5 Nd1 124.6(4) . .
C60 O6 C57 104.1(6) . .
C60 O6 Nd1 121.5(5) . .
C57 O6 Nd1 129.2(4) . .
C7 N1 C15 110.4(4) . .
C7 N1 C8 109.8(4) . .
C15 N1 C8 109.3(5) . .
C7 N1 Nd1 112.7(3) . .
C15 N1 Nd1 108.4(3) . .
C8 N1 Nd1 106.1(3) . .
N1 C7 C6 114.7(5) . .
N1 C7 H7A 108.6 . .
C6 C7 H7A 108.6 . .
N1 C7 H7B 108.6 . .
C6 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C5 C6 C1 121.0(6) . .
C5 C6 C7 119.1(6) . .
C1 C6 C7 119.7(5) . .
O1 C1 C6 119.9(6) . .
O1 C1 C2 121.7(5) . .
C6 C1 C2 118.3(6) . .
C3 C2 C1 117.4(6) . .
C3 C2 C17 121.9(6) . .
C1 C2 C17 120.6(6) . .
C4 C3 C2 124.4(6) . .
C4 C3 H3A 117.8 . .
C2 C3 H3A 117.8 . .
C5 C4 C3 117.2(6) . .
C5 C4 C26 122.8(6) . .
C3 C4 C26 120.0(6) . .
C4 C5 C6 121.7(6) . .
C4 C5 H5A 119.1 . .
C6 C5 H5A 119.1 . .
N1 C8 C9 114.2(5) . .
N1 C8 H8A 108.7 . .
C9 C8 H8A 108.7 . .
N1 C8 H8B 108.7 . .
C9 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
C10 C9 C14 120.3(5) . .
C10 C9 C8 120.2(5) . .
C14 C9 C8 119.5(5) . .
O2 C14 C9 119.1(5) . .
O2 C14 C13 122.1(5) . .
C9 C14 C13 118.8(6) . .
C12 C13 C14 118.4(6) . .
C12 C13 C44 121.2(6) . .
C14 C13 C44 120.4(5) . .
C13 C12 C11 123.3(6) . .
C13 C12 H12A 118.3 . .
C11 C12 H12A 118.3 . .
C10 C11 C12 117.3(6) . .
C10 C11 C35 123.6(6) . .
C12 C11 C35 119.0(5) . .
C9 C10 C11 121.9(6) . .
C9 C10 H10A 119.1 . .
C11 C10 H10A 119.1 . .
N1 C15 C16 112.2(5) . .
N1 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
N1 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
O3 C16 O4 124.7(6) . .
O3 C16 C15 118.4(5) . .
O4 C16 C15 116.9(5) . .
C2 C17 C20 110.8(5) . .
C2 C17 C18 111.2(5) . .
C20 C17 C18 104.2(6) . .
C2 C17 C19 111.0(6) . .
C20 C17 C19 112.6(5) . .
C18 C17 C19 106.8(6) . .
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 . .
C21 C20 C25 117.0(7) . .
C21 C20 C17 122.4(6) . .
C25 C20 C17 120.5(6) . .
C20 C21 C22 120.9(7) . .
C20 C21 H21A 119.6 . .
C22 C21 H21A 119.6 . .
C23 C22 C21 120.5(8) . .
C23 C22 H22A 119.8 . .
C21 C22 H22A 119.8 . .
C24 C23 C22 119.9(8) . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C25 120.3(8) . .
C23 C24 H24A 119.9 . .
C25 C24 H24A 119.9 . .
C24 C25 C20 121.4(8) . .
C24 C25 H25A 119.3 . .
C20 C25 H25A 119.3 . .
C4 C26 C28 112.6(6) . .
C4 C26 C29 111.4(6) . .
C28 C26 C29 106.3(6) . .
C4 C26 C27 107.4(6) . .
C28 C26 C27 107.3(6) . .
C29 C26 C27 111.9(6) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C34 116.5(7) . .
C30 C29 C26 121.0(7) . .
C34 C29 C26 122.3(6) . .
C31 C30 C29 121.4(8) . .
C31 C30 H30A 119.3 . .
C29 C30 H30A 119.3 . .
C32 C31 C30 121.1(8) . .
C32 C31 H31A 119.4 . .
C30 C31 H31A 119.4 . .
C31 C32 C33 119.6(8) . .
C31 C32 H32A 120.2 . .
C33 C32 H32A 120.2 . .
C32 C33 C34 119.0(8) . .
C32 C33 H33A 120.5 . .
C34 C33 H33A 120.5 . .
C33 C34 C29 122.4(7) . .
C33 C34 H34A 118.8 . .
C29 C34 H34A 118.8 . .
C13 C44 C47 111.7(6) . .
C13 C44 C45 108.8(5) . .
C47 C44 C45 112.4(6) . .
C13 C44 C46 112.8(5) . .
C47 C44 C46 105.7(5) . .
C45 C44 C46 105.4(6) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C52 C47 C48 116.7(7) . .
C52 C47 C44 123.6(7) . .
C48 C47 C44 119.5(6) . .
C49 C48 C47 122.5(7) . .
C49 C48 H48A 118.8 . .
C47 C48 H48A 118.8 . .
C50 C49 C48 119.7(8) . .
C50 C49 H49A 120.1 . .
C48 C49 H49A 120.1 . .
C51 C50 C49 118.5(8) . .
C51 C50 H50A 120.7 . .
C49 C50 H50A 120.7 . .
C50 C51 C52 121.8(8) . .
C50 C51 H51A 119.1 . .
C52 C51 H51A 119.1 . .
C51 C52 C47 120.7(8) . .
C51 C52 H52A 119.6 . .
C47 C52 H52A 119.6 . .
C36 C35 C38 108.0(6) . .
C36 C35 C11 112.1(5) . .
C38 C35 C11 108.3(5) . .
C36 C35 C37 108.3(6) . .
C38 C35 C37 111.6(6) . .
C11 C35 C37 108.6(5) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C43 C38 C39 117.2(7) . .
C43 C38 C35 119.4(6) . .
C39 C38 C35 123.4(7) . .
C38 C39 C40 121.1(7) . .
C38 C39 H39A 119.5 . .
C40 C39 H39A 119.5 . .
C41 C40 C39 121.0(7) . .
C41 C40 H40A 119.5 . .
C39 C40 H40A 119.5 . .
C40 C41 C42 119.0(8) . .
C40 C41 H41A 120.5 . .
C42 C41 H41A 120.5 . .
C41 C42 C43 120.0(8) . .
C41 C42 H42A 120.0 . .
C43 C42 H42A 120.0 . .
C38 C43 C42 121.7(7) . .
C38 C43 H43A 119.2 . .
C42 C43 H43A 119.2 . .
O5 C53 C54 106.3(9) . .
O5 C53 C54' 102.2(9) . .
C54 C53 C54' 32.2(9) . .
O5 C53 H53A 128.9 . .
C54 C53 H53A 116.7 . .
C54' C53 H53A 128.9 . .
C53 C54 C55 99.8(11) . .
C53 C54 H54A 111.8 . .
C55 C54 H54A 111.8 . .
C53 C54 H54B 111.8 . .
C55 C54 H54B 111.8 . .
H54A C54 H54B 109.5 . .
C55 C54' C53 108.7(13) . .
C55 C54' H54C 109.9 . .
C53 C54' H54C 109.9 . .
C55 C54' H54D 109.9 . .
C53 C54' H54D 109.9 . .
H54C C54' H54D 108.3 . .
C54' C55 C56 108.7(10) . .
C54' C55 C54 31.7(10) . .
C56 C55 C54 98.2(9) . .
C54' C55 H55A 109.9 . .
C56 C55 H55A 109.9 . .
C54 C55 H55A 140.1 . .
C54' C55 H55B 109.9 . .
C56 C55 H55B 109.9 . .
C54 C55 H55B 86.9 . .
H55A C55 H55B 108.3 . .
O5 C56 C55 105.2(7) . .
O5 C56 H56A 110.7 . .
C55 C56 H56A 110.7 . .
O5 C56 H56B 110.7 . .
C55 C56 H56B 110.7 . .
H56A C56 H56B 108.8 . .
O6 C57 C58 104.4(7) . .
O6 C57 H57A 110.9 . .
C58 C57 H57A 110.9 . .
O6 C57 H57B 110.9 . .
C58 C57 H57B 110.9 . .
H57A C57 H57B 108.9 . .
C57 C58 C59 104.9(8) . .
C57 C58 H58A 110.8 . .
C59 C58 H58A 110.8 . .
C57 C58 H58B 110.8 . .
C59 C58 H58B 110.8 . .
H58A C58 H58B 108.8 . .
C60 C59 C58 104.1(8) . .
C60 C59 H59A 110.9 . .
C58 C59 H59A 110.9 . .
C60 C59 H59B 110.9 . .
C58 C59 H59B 110.9 . .
H59A C59 H59B 108.9 . .
O6 C60 C59 104.5(7) . .
O6 C60 H60A 110.9 . .
C59 C60 H60A 110.9 . .
O6 C60 H60B 110.9 . .
C59 C60 H60B 110.9 . .
H60A C60 H60B 108.9 . .
Cl3 C61 Cl4 116.3(9) . .
Cl3 C61 H61A 108.2 . .
Cl4 C61 H61A 108.2 . .
Cl3 C61 H61B 108.2 . .
Cl4 C61 H61B 108.2 . .
H61A C61 H61B 107.4 . .
Cl1 C62 Cl2 94.7(9) . .
Cl1 C62 H62A 112.8 . .
Cl2 C62 H62A 112.8 . .
Cl1 C62 H62B 112.8 . .
Cl2 C62 H62B 112.8 . .
H62A C62 H62B 110.2 . .
C64 C63 C67 71.5(7) . .
C63 C64 C67 60.4(7) . .
Cl2' Cl2 C62 66.1(12) . .
C66 Cl3 C61 88.8(10) . .
C61 Cl4 C65 91.2(10) . .
Cl4 C65 C66 77.6(12) . .
Cl3 C66 C65 108.7(15) . .
C63 C67 C63 179.998(3) . 3_566
C63 C67 C64 131.9(5) . 3_566
C63 C67 C64 48.1(5) 3_566 3_566
C63 C67 C64 48.1(5) . .
C63 C67 C64 131.9(5) 3_566 .
C64 C67 C64 179.999(3) 3_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.241(4) .
Nd1 O2 2.245(4) .
Nd1 O3 2.409(4) .
Nd1 O4 2.447(4) 3_665
Nd1 O5 2.511(4) .
Nd1 O6 2.565(5) .
Nd1 N1 2.635(5) .
O1 C1 1.336(7) .
O2 C14 1.325(7) .
O3 C16 1.254(7) .
O4 C16 1.263(7) .
O4 Nd1 2.448(4) 3_665
O5 C56 1.435(9) .
O5 C53 1.459(9) .
O6 C60 1.429(9) .
O6 C57 1.438(9) .
N1 C7 1.480(8) .
N1 C15 1.481(7) .
N1 C8 1.489(7) .
C7 C6 1.510(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C6 C5 1.397(8) .
C6 C1 1.404(8) .
C1 C2 1.434(9) .
C2 C3 1.395(9) .
C2 C17 1.520(9) .
C3 C4 1.390(9) .
C3 H3A 0.9300 .
C4 C5 1.373(9) .
C4 C26 1.528(9) .
C5 H5A 0.9300 .
C8 C9 1.509(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.384(8) .
C9 C14 1.417(8) .
C14 C13 1.418(8) .
C13 C12 1.390(9) .
C13 C44 1.522(9) .
C12 C11 1.396(9) .
C12 H12A 0.9300 .
C11 C10 1.389(8) .
C11 C35 1.541(9) .
C10 H10A 0.9300 .
C15 C16 1.520(9) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C17 C20 1.536(9) .
C17 C18 1.543(9) .
C17 C19 1.552(9) .
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 C21 1.375(10) .
C20 C25 1.398(10) .
C21 C22 1.403(11) .
C21 H21A 0.9300 .
C22 C23 1.358(11) .
C22 H22A 0.9300 .
C23 C24 1.353(11) .
C23 H23A 0.9300 .
C24 C25 1.387(10) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C28 1.530(10) .
C26 C29 1.532(10) .
C26 C27 1.536(10) .
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 1.381(10) .
C29 C34 1.390(10) .
C30 C31 1.368(11) .
C30 H30A 0.9300 .
C31 C32 1.361(11) .
C31 H31A 0.9300 .
C32 C33 1.377(10) .
C32 H32A 0.9300 .
C33 C34 1.379(10) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C44 C47 1.538(10) .
C44 C45 1.539(9) .
C44 C46 1.550(9) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 C52 1.386(10) .
C47 C48 1.394(10) .
C48 C49 1.382(10) .
C48 H48A 0.9300 .
C49 C50 1.380(11) .
C49 H49A 0.9300 .
C50 C51 1.370(11) .
C50 H50A 0.9300 .
C51 C52 1.384(10) .
C51 H51A 0.9300 .
C52 H52A 0.9300 .
C35 C36 1.532(9) .
C35 C38 1.539(9) .
C35 C37 1.544(9) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C43 1.376(10) .
C38 C39 1.377(9) .
C39 C40 1.389(10) .
C39 H39A 0.9300 .
C40 C41 1.350(11) .
C40 H40A 0.9300 .
C41 C42 1.375(11) .
C41 H41A 0.9300 .
C42 C43 1.384(10) .
C42 H42A 0.9300 .
C43 H43A 0.9300 .
C53 C54 1.489(19) .
C53 C54' 1.53(2) .
C53 H53A 0.9300 .
C54 C55 1.59(2) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C54' C55 1.37(2) .
C54' H54C 0.9700 .
C54' H54D 0.9700 .
C55 C56 1.491(11) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.498(12) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.499(12) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.434(13) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 Cl3 1.642(14) .
C61 Cl4 1.659(15) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 Cl1 1.715(11) .
C62 Cl2 1.782(18) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.244(15) .
C63 C67 1.452(9) .
C64 C67 1.584(10) .
Cl2 Cl2' 0.95(2) .
Cl3 C66 1.54(2) .
Cl4 C65 1.84(3) .
C65 C66 1.90(3) .
C67 C63 1.452(9) 3_566
C67 C64 1.584(10) 3_566
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 -100.4(5) . .
O3 Nd1 O1 C1 20.9(6) . .
O4 Nd1 O1 C1 98.4(5) 3_665 .
O5 Nd1 O1 C1 174.2(5) . .
O6 Nd1 O1 C1 160.1(6) . .
N1 Nd1 O1 C1 -29.8(5) . .
O1 Nd1 O2 C14 59.4(7) . .
O3 Nd1 O2 C14 -64.7(7) . .
O4 Nd1 O2 C14 -172.6(6) 3_665 .
O5 Nd1 O2 C14 146.0(7) . .
O6 Nd1 O2 C14 -133.2(7) . .
N1 Nd1 O2 C14 -11.0(6) . .
O1 Nd1 O3 C16 -20.4(5) . .
O2 Nd1 O3 C16 95.3(4) . .
O4 Nd1 O3 C16 -108.2(5) 3_665 .
O5 Nd1 O3 C16 -148.4(4) . .
O6 Nd1 O3 C16 168.2(5) . .
N1 Nd1 O3 C16 35.5(4) . .
O1 Nd1 O5 C56 6.3(5) . .
O2 Nd1 O5 C56 -95.5(5) . .
O3 Nd1 O5 C56 141.1(5) . .
O4 Nd1 O5 C56 100.7(5) 3_665 .
O6 Nd1 O5 C56 -176.8(5) . .
N1 Nd1 O5 C56 -46.0(6) . .
O1 Nd1 O5 C53 -146.8(6) . .
O2 Nd1 O5 C53 111.4(6) . .
O3 Nd1 O5 C53 -12.0(7) . .
O4 Nd1 O5 C53 -52.5(6) 3_665 .
O6 Nd1 O5 C53 30.1(5) . .
N1 Nd1 O5 C53 160.8(5) . .
O1 Nd1 O6 C60 88.9(9) . .
O2 Nd1 O6 C60 -12.8(6) . .
O3 Nd1 O6 C60 -128.7(6) . .
O4 Nd1 O6 C60 151.9(6) 3_665 .
O5 Nd1 O6 C60 74.6(6) . .
N1 Nd1 O6 C60 -80.2(6) . .
O1 Nd1 O6 C57 -120.5(8) . .
O2 Nd1 O6 C57 137.8(7) . .
O3 Nd1 O6 C57 21.9(6) . .
O4 Nd1 O6 C57 -57.5(6) 3_665 .
O5 Nd1 O6 C57 -134.7(7) . .
N1 Nd1 O6 C57 70.4(7) . .
O1 Nd1 N1 C7 -24.3(3) . .
O2 Nd1 N1 C7 82.6(4) . .
O3 Nd1 N1 C7 -153.7(4) . .
O4 Nd1 N1 C7 -106.8(4) 3_665 .
O5 Nd1 N1 C7 30.9(5) . .
O6 Nd1 N1 C7 153.3(3) . .
O1 Nd1 N1 C15 98.2(4) . .
O2 Nd1 N1 C15 -154.9(4) . .
O3 Nd1 N1 C15 -31.2(3) . .
O4 Nd1 N1 C15 15.7(4) 3_665 .
O5 Nd1 N1 C15 153.3(4) . .
O6 Nd1 N1 C15 -84.2(4) . .
O1 Nd1 N1 C8 -144.5(4) . .
O2 Nd1 N1 C8 -37.7(3) . .
O3 Nd1 N1 C8 86.1(4) . .
O4 Nd1 N1 C8 133.0(3) 3_665 .
O5 Nd1 N1 C8 -89.4(5) . .
O6 Nd1 N1 C8 33.0(4) . .
C15 N1 C7 C6 -55.6(6) . .
C8 N1 C7 C6 -176.2(5) . .
Nd1 N1 C7 C6 65.7(5) . .
N1 C7 C6 C5 122.7(6) . .
N1 C7 C6 C1 -62.0(7) . .
Nd1 O1 C1 C6 45.0(8) . .
Nd1 O1 C1 C2 -136.1(5) . .
C5 C6 C1 O1 -179.8(6) . .
C7 C6 C1 O1 5.0(9) . .
C5 C6 C1 C2 1.3(9) . .
C7 C6 C1 C2 -174.0(6) . .
O1 C1 C2 C3 179.8(6) . .
C6 C1 C2 C3 -1.3(9) . .
O1 C1 C2 C17 -3.0(9) . .
C6 C1 C2 C17 175.9(6) . .
C1 C2 C3 C4 0.5(10) . .
C17 C2 C3 C4 -176.6(6) . .
C2 C3 C4 C5 0.3(10) . .
C2 C3 C4 C26 178.4(6) . .
C3 C4 C5 C6 -0.4(10) . .
C26 C4 C5 C6 -178.4(6) . .
C1 C6 C5 C4 -0.4(10) . .
C7 C6 C5 C4 174.9(6) . .
C7 N1 C8 C9 -45.4(7) . .
C15 N1 C8 C9 -166.6(5) . .
Nd1 N1 C8 C9 76.7(5) . .
N1 C8 C9 C10 119.3(6) . .
N1 C8 C9 C14 -62.8(8) . .
Nd1 O2 C14 C9 31.1(10) . .
Nd1 O2 C14 C13 -146.9(5) . .
C10 C9 C14 O2 -179.2(6) . .
C8 C9 C14 O2 3.0(9) . .
C10 C9 C14 C13 -1.1(9) . .
C8 C9 C14 C13 -179.0(6) . .
O2 C14 C13 C12 179.0(6) . .
C9 C14 C13 C12 1.0(9) . .
O2 C14 C13 C44 -0.4(10) . .
C9 C14 C13 C44 -178.4(6) . .
C14 C13 C12 C11 -0.4(10) . .
C44 C13 C12 C11 178.9(6) . .
C13 C12 C11 C10 0.0(10) . .
C13 C12 C11 C35 -176.3(6) . .
C14 C9 C10 C11 0.7(10) . .
C8 C9 C10 C11 178.6(6) . .
C12 C11 C10 C9 -0.1(9) . .
C35 C11 C10 C9 175.9(6) . .
C7 N1 C15 C16 152.7(5) . .
C8 N1 C15 C16 -86.4(6) . .
Nd1 N1 C15 C16 28.8(6) . .
Nd1 O3 C16 O4 145.4(5) . .
Nd1 O3 C16 C15 -33.0(7) . .
Nd1 O4 C16 O3 -44.0(9) 3_665 .
Nd1 O4 C16 C15 134.4(5) 3_665 .
N1 C15 C16 O3 -1.3(8) . .
N1 C15 C16 O4 -179.9(5) . .
C3 C2 C17 C20 107.7(7) . .
C1 C2 C17 C20 -69.3(8) . .
C3 C2 C17 C18 -7.7(9) . .
C1 C2 C17 C18 175.3(6) . .
C3 C2 C17 C19 -126.4(7) . .
C1 C2 C17 C19 56.5(8) . .
C2 C17 C20 C21 -20.9(9) . .
C18 C17 C20 C21 98.8(8) . .
C19 C17 C20 C21 -145.8(7) . .
C2 C17 C20 C25 164.5(7) . .
C18 C17 C20 C25 -75.8(8) . .
C19 C17 C20 C25 39.5(9) . .
C25 C20 C21 C22 -0.1(12) . .
C17 C20 C21 C22 -174.9(7) . .
C20 C21 C22 C23 0.6(13) . .
C21 C22 C23 C24 -1.7(14) . .
C22 C23 C24 C25 2.2(14) . .
C23 C24 C25 C20 -1.6(13) . .
C21 C20 C25 C24 0.6(12) . .
C17 C20 C25 C24 175.5(7) . .
C5 C4 C26 C28 -1.3(9) . .
C3 C4 C26 C28 -179.3(6) . .
C5 C4 C26 C29 118.0(7) . .
C3 C4 C26 C29 -60.0(8) . .
C5 C4 C26 C27 -119.1(7) . .
C3 C4 C26 C27 62.9(8) . .
C4 C26 C29 C30 156.4(7) . .
C28 C26 C29 C30 -80.6(8) . .
C27 C26 C29 C30 36.2(9) . .
C4 C26 C29 C34 -27.7(9) . .
C28 C26 C29 C34 95.3(8) . .
C27 C26 C29 C34 -147.9(7) . .
C34 C29 C30 C31 0.2(11) . .
C26 C29 C30 C31 176.4(7) . .
C29 C30 C31 C32 0.2(12) . .
C30 C31 C32 C33 0.0(13) . .
C31 C32 C33 C34 -0.8(12) . .
C32 C33 C34 C29 1.3(12) . .
C30 C29 C34 C33 -1.0(11) . .
C26 C29 C34 C33 -177.1(7) . .
C12 C13 C44 C47 119.1(7) . .
C14 C13 C44 C47 -61.5(8) . .
C12 C13 C44 C45 -116.3(7) . .
C14 C13 C44 C45 63.1(8) . .
C12 C13 C44 C46 0.3(9) . .
C14 C13 C44 C46 179.6(6) . .
C13 C44 C47 C52 140.4(6) . .
C45 C44 C47 C52 17.8(9) . .
C46 C44 C47 C52 -96.6(7) . .
C13 C44 C47 C48 -45.1(8) . .
C45 C44 C47 C48 -167.6(6) . .
C46 C44 C47 C48 77.9(8) . .
C52 C47 C48 C49 0.8(10) . .
C44 C47 C48 C49 -174.1(6) . .
C47 C48 C49 C50 -0.4(11) . .
C48 C49 C50 C51 0.0(11) . .
C49 C50 C51 C52 0.0(12) . .
C50 C51 C52 C47 0.4(12) . .
C48 C47 C52 C51 -0.7(10) . .
C44 C47 C52 C51 173.9(6) . .
C10 C11 C35 C36 18.8(9) . .
C12 C11 C35 C36 -165.2(6) . .
C10 C11 C35 C38 137.8(6) . .
C12 C11 C35 C38 -46.2(8) . .
C10 C11 C35 C37 -100.8(7) . .
C12 C11 C35 C37 75.2(7) . .
C36 C35 C38 C43 61.3(8) . .
C11 C35 C38 C43 -60.3(8) . .
C37 C35 C38 C43 -179.8(7) . .
C36 C35 C38 C39 -120.3(8) . .
C11 C35 C38 C39 118.1(7) . .
C37 C35 C38 C39 -1.4(10) . .
C43 C38 C39 C40 -2.0(11) . .
C35 C38 C39 C40 179.5(7) . .
C38 C39 C40 C41 1.5(12) . .
C39 C40 C41 C42 0.8(13) . .
C40 C41 C42 C43 -2.5(14) . .
C39 C38 C43 C42 0.3(12) . .
C35 C38 C43 C42 178.8(7) . .
C41 C42 C43 C38 2.0(14) . .
C56 O5 C53 C54 6.4(11) . .
Nd1 O5 C53 C54 162.7(9) . .
C56 O5 C53 C54' -26.6(11) . .
Nd1 O5 C53 C54' 129.8(9) . .
O5 C53 C54 C55 -31.9(13) . .
C54' C53 C54 C55 55.0(18) . .
O5 C53 C54' C55 19.1(15) . .
C54 C53 C54' C55 -82(2) . .
C53 C54' C55 C56 -4.8(16) . .
C53 C54' C55 C54 70(2) . .
C53 C54 C55 C54' -68(2) . .
C53 C54 C55 C56 44.8(13) . .
C53 O5 C56 C55 24.5(8) . .
Nd1 O5 C56 C55 -132.5(5) . .
C54' C55 C56 O5 -11.8(13) . .
C54 C55 C56 O5 -42.6(10) . .
C60 O6 C57 C58 33.8(9) . .
Nd1 O6 C57 C58 -120.6(6) . .
O6 C57 C58 C59 -12.1(11) . .
C57 C58 C59 C60 -13.8(11) . .
C57 O6 C60 C59 -43.7(9) . .
Nd1 O6 C60 C59 113.2(7) . .
C58 C59 C60 O6 35.1(10) . .
Cl1 C62 Cl2 Cl2' 149.4(17) . .
Cl4 C61 Cl3 C66 -2.7(16) . .
Cl3 C61 Cl4 C65 48.6(14) . .
C61 Cl4 C65 C66 -56.5(11) . .
C61 Cl3 C66 C65 -45.6(16) . .
Cl4 C65 C66 Cl3 73.3(15) . .
C64 C63 C67 C63 176.1(15) . 3_566
C64 C63 C67 C64 180.001(4) . 3_566
C63 C64 C67 C63 180.000(5) . 3_566
C63 C64 C67 C64 22(24) . 3_566
