#------------------------------------------------------------------------------
#$Date: 2019-10-11 03:03:46 +0300 (Fri, 11 Oct 2019) $
#$Revision: 219262 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/42/7124297.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_7124297
loop_
_publ_author_name
'Shi, Dongliang'
'Yang, Xiaoping'
'Chen, Hongfen'
'Jiang, Dongmei'
'Liu, Jieni'
'Ma, Yanan'
'Schipper, Desmond'
'Jones, Richard A.'
_publ_section_title
;
 Large Ln42 coordination nanorings: NIR luminescent sensing of metal ions
 and nitro explosives
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07430A
_journal_year                    2019
_chemical_formula_sum            'C280 H378 Nd42 O238'
_chemical_formula_weight         13609.90
_chemical_name_systematic        Cluster-1
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-07-25 deposited with the CCDC.    2019-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.556(5)
_cell_length_b                   39.353(8)
_cell_length_c                   34.244(7)
_cell_measurement_reflns_used    9157
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      27.8110
_cell_measurement_theta_min      1.3299
_cell_volume                     31084(12)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            54284
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.504
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             12964
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         2.986
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2521
_refine_ls_number_reflns         54284
_refine_ls_number_restraints     1680
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0667
_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)+(0.1066P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                30947
_reflns_number_total             54284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc07430a2.cif
_cod_data_source_block           cluster-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        31084(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7124297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Nd1 Nd -0.32285(3) 0.503915(18) -0.419492(18) 0.04427(17) Uani 1 1 d U
Nd2 Nd -0.37853(3) 0.497292(18) -0.323011(18) 0.04362(17) Uani 1 1 d U
Nd3 Nd -0.30922(3) 0.408080(18) -0.290350(19) 0.04496(17) Uani 1 1 d U
Nd4 Nd 0.36862(3) 0.666162(18) -0.169676(18) 0.04540(17) Uani 1 1 d U
Nd5 Nd 0.34990(3) 0.596760(17) -0.106158(18) 0.04077(16) Uani 1 1 d U
Nd6 Nd 0.24246(3) 0.600139(18) -0.223896(18) 0.04330(17) Uani 1 1 d U
Nd7 Nd -0.41262(3) 0.363551(18) -0.237653(19) 0.04556(17) Uani 1 1 d U
Nd8 Nd 0.00263(3) 0.531949(19) -0.322569(19) 0.04768(18) Uani 1 1 d U
Nd9 Nd -0.15511(3) 0.494563(19) -0.369771(19) 0.04603(17) Uani 1 1 d U
Nd10 Nd -0.24877(3) 0.554989(19) -0.32815(2) 0.04897(18) Uani 1 1 d U
Nd11 Nd -0.47184(3) 0.437466(18) -0.187006(19) 0.04600(17) Uani 1 1 d U
Nd12 Nd -0.49271(3) 0.394161(17) -0.088247(18) 0.04169(16) Uani 1 1 d U
Nd13 Nd 0.34157(3) 0.688129(18) -0.066075(19) 0.04635(17) Uani 1 1 d U
Nd14 Nd -0.50198(3) 0.317126(19) -0.01907(2) 0.05148(19) Uani 1 1 d U
Nd15 Nd 0.14033(3) 0.64885(2) -0.32232(2) 0.0550(2) Uani 1 1 d U
Nd16 Nd -0.01847(3) 0.63044(2) -0.31938(2) 0.05362(19) Uani 1 1 d U
Nd17 Nd -0.46365(3) 0.410933(19) -0.345966(19) 0.04640(17) Uani 1 1 d U
Nd18 Nd -0.55190(3) 0.358648(19) -0.205564(19) 0.04769(18) Uani 1 1 d U
Nd19 Nd -0.09175(3) 0.57239(2) -0.41667(2) 0.0578(2) Uani 1 1 d U
Nd20 Nd 0.11724(3) 0.661447(19) -0.22458(2) 0.05260(19) Uani 1 1 d U
Nd21 Nd -0.37772(3) 0.322232(19) -0.05401(2) 0.05226(19) Uani 1 1 d U
O1 O 0.3275(4) 0.7507(2) -0.0735(3) 0.058(2) Uani 1 1 d U
O2 O 0.3310(4) 0.7098(2) -0.1343(2) 0.050(2) Uani 1 1 d U
O3 O 0.2988(4) 0.7014(2) -0.2195(3) 0.069(3) Uani 1 1 d U
O4 O 0.2931(4) 0.5626(2) -0.2589(3) 0.062(2) Uani 1 1 d U
O5 O 0.2012(3) 0.5995(2) -0.2991(2) 0.052(2) Uani 1 1 d U
O6 O 0.1047(4) 0.6060(2) -0.3733(3) 0.067(3) Uani 1 1 d U
O7 O -0.0677(5) 0.6851(3) -0.3469(3) 0.085(3) Uani 1 1 d U
O8 O -0.0993(4) 0.6259(2) -0.3839(3) 0.066(3) Uani 1 1 d U
O9 O -0.1927(4) 0.5876(3) -0.4347(3) 0.074(3) Uani 1 1 d U
O10 O -0.1393(4) 0.4461(2) -0.4130(3) 0.058(2) Uani 1 1 d U
O11 O -0.2419(3) 0.4662(2) -0.4127(2) 0.050(2) Uani 1 1 d U
O12 O -0.3544(4) 0.4467(2) -0.4230(3) 0.063(2) Uani 1 1 d U
O13 O -0.4618(4) 0.5378(2) -0.3455(3) 0.060(2) Uani 1 1 d U
O14 O -0.4723(4) 0.4718(2) -0.3359(3) 0.064(2) Uani 1 1 d U
O15 O -0.5460(4) 0.4203(3) -0.3244(3) 0.070(3) Uani 1 1 d U
O16 O -0.4136(4) 0.3021(2) -0.2615(3) 0.064(2) Uani 1 1 d U
O17 O -0.4780(4) 0.3253(2) -0.2199(2) 0.052(2) Uani 1 1 d U
O18 O -0.5358(4) 0.3081(2) -0.1644(3) 0.065(3) Uani 1 1 d U
O19 O -0.5808(4) 0.4255(2) -0.0858(3) 0.061(2) Uani 1 1 d U
O20 O -0.5344(4) 0.3743(2) -0.0380(2) 0.054(2) Uani 1 1 d U
O21 O -0.5125(4) 0.3442(2) 0.0404(3) 0.063(2) Uani 1 1 d U
O22 O 0.4359(4) 0.7109(2) -0.0475(3) 0.059(2) Uani 1 1 d U
O23 O 0.4045(4) 0.6589(2) -0.0040(2) 0.056(2) Uani 1 1 d U
H23A H 0.4040 0.6341 -0.0070 0.085 Uiso 1 1 calc R
O24 O 0.3093(4) 0.7032(2) -0.0102(2) 0.064(2) Uani 1 1 d U
O25 O 0.3995(4) 0.5896(2) -0.0337(2) 0.051(2) Uani 1 1 d U
O26 O 0.4750(4) 0.6670(3) -0.1410(3) 0.067(3) Uani 1 1 d U
O27 O 0.4315(4) 0.7152(2) -0.1651(3) 0.068(3) Uani 1 1 d U
O28 O 0.3906(4) 0.6515(2) -0.0980(2) 0.055(2) Uani 1 1 d U
H28B H 0.4325 0.6510 -0.0829 0.066 Uiso 1 1 calc R
O29 O 0.3953(4) 0.6593(2) -0.2332(3) 0.063(2) Uani 1 1 d U
O30 O 0.3168(4) 0.6326(2) -0.2347(2) 0.056(2) Uani 1 1 d U
O31 O 0.2890(3) 0.6333(2) -0.1616(2) 0.047(2) Uani 1 1 d U
H31A H 0.2617 0.6471 -0.1532 0.056 Uiso 1 1 calc R
O32 O 0.3955(4) 0.6063(2) -0.1609(2) 0.052(2) Uani 1 1 d U
O33 O 0.4481(4) 0.5813(2) -0.1033(3) 0.065(2) Uani 1 1 d U
O34 O 0.2939(4) 0.5627(2) -0.1678(2) 0.053(2) Uani 1 1 d U
O35 O 0.3403(4) 0.5335(2) -0.1115(3) 0.063(2) Uani 1 1 d U
O36 O 0.2602(4) 0.5841(2) -0.0921(3) 0.063(2) Uani 1 1 d U
O37 O 0.3005(4) 0.6341(2) -0.0708(2) 0.054(2) Uani 1 1 d U
O38 O 0.1883(4) 0.6760(2) -0.1600(3) 0.057(2) Uani 1 1 d U
O39 O 0.2433(4) 0.6973(2) -0.1000(3) 0.061(2) Uani 1 1 d U
O40 O 0.1971(3) 0.6524(2) -0.2484(2) 0.049(2) Uani 1 1 d U
H40B H 0.2245 0.6715 -0.2418 0.059 Uiso 1 1 calc R
O41 O 0.1680(4) 0.6077(2) -0.1965(2) 0.053(2) Uani 1 1 d U
O42 O 0.0858(4) 0.6171(3) -0.1865(3) 0.071(3) Uani 1 1 d U
O43 O 0.2054(5) 0.6966(3) -0.3145(3) 0.081(3) Uani 1 1 d U
O44 O 0.2148(5) 0.6554(3) -0.3545(3) 0.091(3) Uani 1 1 d U
O45 O 0.0853(3) 0.6236(2) -0.2835(2) 0.059(2) Uani 1 1 d U
H45B H 0.0963 0.6000 -0.2759 0.071 Uiso 1 1 calc R
O46 O 0.0906(5) 0.6817(3) -0.3859(3) 0.081(3) Uani 1 1 d U
O47 O 0.0328(4) 0.6548(3) -0.3597(3) 0.073(3) Uani 1 1 d U
O48 O 0.1380(5) 0.7213(3) -0.2350(3) 0.090(3) Uani 1 1 d U
O49 O 0.0991(5) 0.6920(3) -0.2926(3) 0.077(3) Uani 1 1 d U
O50 O 0.0464(5) 0.6916(3) -0.1994(3) 0.087(3) Uani 1 1 d U
O51 O 0.0108(4) 0.6649(2) -0.2594(3) 0.060(2) Uani 1 1 d U
O52 O -0.0031(4) 0.5844(2) -0.3589(3) 0.063(2) Uani 1 1 d U
H52B H 0.0303 0.5880 -0.3679 0.075 Uiso 1 1 calc R
O53 O -0.0992(3) 0.5470(2) -0.3547(2) 0.052(2) Uani 1 1 d U
H53B H -0.1126 0.5630 -0.3380 0.063 Uiso 1 1 calc R
O54 O -0.0971(6) 0.6159(3) -0.4700(4) 0.100(4) Uani 1 1 d U
O55 O -0.0179(4) 0.5830(3) -0.4475(3) 0.081(3) Uani 1 1 d U
O56 O -0.0562(4) 0.4803(2) -0.3340(3) 0.064(2) Uani 1 1 d U
O57 O 0.0336(4) 0.4735(3) -0.2954(3) 0.075(3) Uani 1 1 d U
O58 O -0.0109(4) 0.5804(2) -0.2802(3) 0.057(2) Uani 1 1 d U
O59 O -0.0185(4) 0.5298(3) -0.2572(3) 0.066(3) Uani 1 1 d U
O60 O -0.0336(4) 0.5213(3) -0.4005(3) 0.072(3) Uani 1 1 d U
O61 O 0.0588(4) 0.5137(3) -0.3666(3) 0.079(3) Uani 1 1 d U
O62 O -0.1326(4) 0.5426(3) -0.4839(3) 0.077(3) Uani 1 1 d U
O63 O -0.1532(4) 0.5193(2) -0.4323(3) 0.062(2) Uani 1 1 d U
O64 O -0.1674(4) 0.5905(3) -0.3154(3) 0.066(3) Uani 1 1 d U
O65 O -0.1010(4) 0.6313(2) -0.3012(3) 0.066(3) Uani 1 1 d U
O66 O -0.1654(4) 0.5154(2) -0.3083(2) 0.052(2) Uani 1 1 d U
O67 O -0.1987(4) 0.5309(3) -0.2585(3) 0.072(3) Uani 1 1 d U
O68 O -0.2323(4) 0.5335(2) -0.3876(2) 0.059(2) Uani 1 1 d U
H68A H -0.2270 0.5518 -0.4053 0.071 Uiso 1 1 calc R
O69 O -0.2346(4) 0.4345(2) -0.3090(3) 0.064(2) Uani 1 1 d U
O70 O -0.1641(4) 0.4457(2) -0.3334(3) 0.060(2) Uani 1 1 d U
O71 O -0.3176(4) 0.5398(2) -0.4753(3) 0.063(2) Uani 1 1 d U
O72 O -0.3327(4) 0.4872(3) -0.4904(3) 0.064(2) Uani 1 1 d U
O73 O -0.2867(4) 0.6034(2) -0.3739(3) 0.074(3) Uani 1 1 d U
O74 O -0.3409(4) 0.5575(2) -0.3909(3) 0.058(2) Uani 1 1 d U
O75 O -0.4100(3) 0.5009(2) -0.3961(2) 0.056(2) Uani 1 1 d U
O76 O -0.4233(4) 0.5131(2) -0.4608(2) 0.059(2) Uani 1 1 d U
O77 O -0.2742(5) 0.5938(3) -0.2802(3) 0.077(3) Uani 1 1 d U
O78 O -0.3301(4) 0.5493(2) -0.3008(3) 0.057(2) Uani 1 1 d U
O79 O -0.2937(4) 0.4998(2) -0.3452(2) 0.055(2) Uani 1 1 d U
H79D H -0.2664 0.4812 -0.3338 0.066 Uiso 1 1 calc R
O80 O -0.3101(4) 0.3747(2) -0.3529(3) 0.071(3) Uani 1 1 d U
O81 O -0.3871(4) 0.3692(2) -0.3327(3) 0.060(2) Uani 1 1 d U
O82 O -0.5312(4) 0.4316(3) -0.4119(3) 0.080(3) Uani 1 1 d U
O83 O -0.4540(4) 0.4016(3) -0.4130(3) 0.068(3) Uani 1 1 d U
O84 O -0.3069(4) 0.4683(2) -0.2689(2) 0.055(2) Uani 1 1 d U
O85 O -0.2600(4) 0.4313(2) -0.2206(2) 0.060(2) Uani 1 1 d U
O86 O -0.4049(4) 0.5086(2) -0.2641(2) 0.058(2) Uani 1 1 d U
O87 O -0.4373(4) 0.4698(2) -0.2310(3) 0.060(2) Uani 1 1 d U
O88 O -0.2375(4) 0.3638(2) -0.2563(3) 0.072(3) Uani 1 1 d U
O89 O -0.3185(4) 0.3611(2) -0.2447(3) 0.059(2) Uani 1 1 d U
O90 O -0.3762(4) 0.4407(2) -0.3427(2) 0.055(2) Uani 1 1 d U
H90A H -0.3690 0.4390 -0.3691 0.066 Uiso 1 1 calc R
O91 O -0.3991(3) 0.4134(2) -0.2749(2) 0.049(2) Uani 1 1 d U
H91D H -0.4018 0.4347 -0.2610 0.059 Uiso 1 1 calc R
O92 O -0.4799(4) 0.3608(2) -0.3055(3) 0.060(2) Uani 1 1 d U
O93 O -0.5221(4) 0.3595(2) -0.3732(3) 0.071(3) Uani 1 1 d U
O94 O -0.3723(4) 0.4439(2) -0.1373(2) 0.056(2) Uani 1 1 d U
O95 O -0.3839(4) 0.4070(2) -0.1875(2) 0.052(2) Uani 1 1 d U
O96 O -0.4777(4) 0.4925(2) -0.1532(3) 0.067(3) Uani 1 1 d U
O97 O -0.4960(4) 0.3934(2) -0.2367(2) 0.052(2) Uani 1 1 d U
H97D H -0.5195 0.4016 -0.2644 0.062 Uiso 1 1 calc R
O98 O -0.5651(5) 0.4617(3) -0.2365(3) 0.074(3) Uani 1 1 d U
O99 O -0.5733(4) 0.4176(2) -0.1981(3) 0.066(3) Uani 1 1 d U
O100 O -0.4871(4) 0.4468(2) -0.1203(2) 0.056(2) Uani 1 1 d U
O101 O -0.6174(5) 0.3719(3) -0.2741(3) 0.078(3) Uani 1 1 d U
O102 O -0.6088(5) 0.3169(3) -0.2587(3) 0.091(3) Uani 1 1 d U
O103 O -0.3574(4) 0.3335(2) -0.1797(3) 0.057(2) Uani 1 1 d U
O104 O -0.3760(4) 0.3326(2) -0.1205(3) 0.065(3) Uani 1 1 d U
O105 O -0.4721(3) 0.3838(2) -0.1515(2) 0.050(2) Uani 1 1 d U
H10P H -0.4361 0.3710 -0.1463 0.060 Uiso 1 1 calc R
O106 O -0.4779(4) 0.3347(2) -0.0784(2) 0.052(2) Uani 1 1 d U
H10Q H -0.4991 0.3217 -0.1034 0.063 Uiso 1 1 calc R
O107 O -0.5746(4) 0.3695(2) -0.1387(2) 0.054(2) Uani 1 1 d U
O108 O -0.6461(4) 0.3540(2) -0.1950(3) 0.066(3) Uani 1 1 d U
O109 O -0.4162(5) 0.2677(3) -0.0903(3) 0.088(3) Uani 1 1 d U
O110 O -0.4350(5) 0.2770(2) -0.0320(3) 0.075(3) Uani 1 1 d U
O111 O -0.2850(5) 0.2923(3) -0.0461(3) 0.100(4) Uani 1 1 d U
O112 O -0.3927(4) 0.3840(2) -0.0650(2) 0.054(2) Uani 1 1 d U
O113 O -0.3038(5) 0.3675(3) -0.0310(3) 0.080(3) Uani 1 1 d U
O114 O -0.4543(4) 0.4272(2) -0.0292(2) 0.050(2) Uani 1 1 d U
O115 O -0.5217(4) 0.2662(2) 0.0165(3) 0.074(3) Uani 1 1 d U
O116 O -0.5692(5) 0.2861(3) -0.0786(3) 0.090(3) Uani 1 1 d U
O117 O -0.6076(6) 0.3173(4) -0.0314(5) 0.133(5) Uani 1 1 d U
O118 O 0.1887(3) 0.5498(2) -0.2416(2) 0.050(2) Uani 1 1 d U
O119 O 0.0969(4) 0.5480(2) -0.2813(2) 0.060(2) Uani 1 1 d U
C1 C 0.3286(7) 0.7731(4) -0.0419(4) 0.079(4) Uani 1 1 d U
H1A H 0.3353 0.7958 -0.0496 0.119 Uiso 1 1 calc R
H1B H 0.3591 0.7667 -0.0168 0.119 Uiso 1 1 calc R
H1C H 0.2921 0.7723 -0.0374 0.119 Uiso 1 1 calc R
C2 C 0.2977(6) 0.7613(4) -0.1146(4) 0.069(4) Uani 1 1 d U
C3 C 0.2692(7) 0.7922(4) -0.1233(5) 0.079(4) Uani 1 1 d U
H3A H 0.2696 0.8065 -0.1015 0.095 Uiso 1 1 calc R
C4 C 0.2404(8) 0.8020(5) -0.1632(5) 0.095(5) Uani 1 1 d U
H4A H 0.2179 0.8216 -0.1694 0.114 Uiso 1 1 calc R
C5 C 0.2466(8) 0.7807(5) -0.1952(5) 0.093(5) Uani 1 1 d U
H5A H 0.2321 0.7880 -0.2227 0.112 Uiso 1 1 calc R
C6 C 0.2744(6) 0.7486(3) -0.1858(4) 0.056(3) Uani 1 1 d U
C7 C 0.3034(6) 0.7390(4) -0.1450(4) 0.059(3) Uani 1 1 d U
C8 C 0.2729(7) 0.7285(4) -0.2206(5) 0.070(4) Uani 1 1 d U
H8A H 0.2503 0.7365 -0.2467 0.084 Uiso 1 1 calc R
C9 C 0.3474(8) 0.5466(4) -0.2397(5) 0.097(5) Uani 1 1 d U
H9A H 0.3599 0.5362 -0.2605 0.145 Uiso 1 1 calc R
H9B H 0.3436 0.5295 -0.2208 0.145 Uiso 1 1 calc R
H9C H 0.3754 0.5632 -0.2247 0.145 Uiso 1 1 calc R
C10 C 0.2610(6) 0.5526(4) -0.2981(4) 0.058(3) Uani 1 1 d U
C11 C 0.2723(7) 0.5233(4) -0.3151(5) 0.076(4) Uani 1 1 d U
H11C H 0.3037 0.5099 -0.3000 0.091 Uiso 1 1 calc R
C12 C 0.2359(7) 0.5128(5) -0.3562(5) 0.088(5) Uani 1 1 d U
H12A H 0.2441 0.4932 -0.3683 0.106 Uiso 1 1 calc R
C13 C 0.1904(7) 0.5321(4) -0.3762(5) 0.078(4) Uani 1 1 d U
H13A H 0.1665 0.5254 -0.4025 0.094 Uiso 1 1 calc R
C14 C 0.1766(6) 0.5630(4) -0.3587(4) 0.066(4) Uani 1 1 d U
C15 C 0.2119(6) 0.5717(4) -0.3176(4) 0.057(3) Uani 1 1 d U
C16 C 0.1245(6) 0.5802(4) -0.3822(4) 0.062(4) Uani 1 1 d U
H16A H 0.1032 0.5703 -0.4076 0.075 Uiso 1 1 calc R
C17 C -0.0480(9) 0.7184(5) -0.3348(6) 0.111(6) Uani 1 1 d U
H17A H -0.0694 0.7341 -0.3559 0.167 Uiso 1 1 calc R
H17B H -0.0075 0.7200 -0.3310 0.167 Uiso 1 1 calc R
H17C H -0.0537 0.7239 -0.3091 0.167 Uiso 1 1 calc R
C18 C -0.1232(8) 0.6813(5) -0.3768(6) 0.096(5) Uani 1 1 d U
C19 C -0.1633(8) 0.7103(5) -0.3835(5) 0.092(5) Uani 1 1 d U
H19A H -0.1516 0.7315 -0.3715 0.111 Uiso 1 1 calc R
C20 C -0.2211(9) 0.7036(5) -0.4097(6) 0.114(6) Uani 1 1 d U
H20A H -0.2486 0.7206 -0.4136 0.137 Uiso 1 1 calc R
C21 C -0.2379(9) 0.6738(5) -0.4293(6) 0.104(6) Uani 1 1 d U
H21A H -0.2747 0.6713 -0.4490 0.125 Uiso 1 1 calc R
C22 C -0.1975(7) 0.6454(5) -0.4190(5) 0.085(5) Uani 1 1 d U
C23 C -0.1394(8) 0.6497(4) -0.3941(5) 0.081(5) Uani 1 1 d U
C24 C -0.2194(7) 0.6135(4) -0.4382(5) 0.074(4) Uani 1 1 d U
H24A H -0.2583 0.6128 -0.4549 0.089 Uiso 1 1 calc R
C25 C -0.0861(7) 0.4366(4) -0.4184(5) 0.085(5) Uani 1 1 d U
H25A H -0.0937 0.4300 -0.4468 0.127 Uiso 1 1 calc R
H25B H -0.0690 0.4180 -0.4003 0.127 Uiso 1 1 calc R
H25C H -0.0600 0.4556 -0.4118 0.127 Uiso 1 1 calc R
C26 C -0.1857(6) 0.4232(4) -0.4278(4) 0.062(4) Uani 1 1 d U
C27 C -0.1766(7) 0.3909(4) -0.4406(4) 0.079(4) Uani 1 1 d U
H27A H -0.1404 0.3839 -0.4406 0.094 Uiso 1 1 calc R
C28 C -0.2276(6) 0.3680(4) -0.4542(5) 0.072(4) Uani 1 1 d U
H28A H -0.2245 0.3464 -0.4643 0.086 Uiso 1 1 calc R
C29 C -0.2799(7) 0.3792(4) -0.4518(4) 0.068(4) Uani 1 1 d U
H29A H -0.3117 0.3647 -0.4599 0.082 Uiso 1 1 calc R
C30 C -0.2858(6) 0.4120(4) -0.4373(4) 0.057(3) Uani 1 1 d U
C31 C -0.2391(6) 0.4361(4) -0.4253(4) 0.058(3) Uani 1 1 d U
C32 C -0.3422(6) 0.4193(4) -0.4348(4) 0.061(4) Uani 1 1 d U
H32A H -0.3705 0.4024 -0.4424 0.074 Uiso 1 1 calc R
C33 C -0.4543(7) 0.5733(4) -0.3533(5) 0.073(4) Uani 1 1 d U
H33A H -0.4899 0.5853 -0.3575 0.109 Uiso 1 1 calc R
H33B H -0.4437 0.5754 -0.3778 0.109 Uiso 1 1 calc R
H33C H -0.4242 0.5829 -0.3300 0.109 Uiso 1 1 calc R
C34 C -0.5149(6) 0.5263(4) -0.3439(4) 0.062(4) Uani 1 1 d U
C35 C -0.5608(6) 0.5489(4) -0.3490(4) 0.071(4) Uani 1 1 d U
H35A H -0.5578 0.5721 -0.3528 0.085 Uiso 1 1 calc R
C36 C -0.6131(7) 0.5330(4) -0.3479(5) 0.077(4) Uani 1 1 d U
H36A H -0.6449 0.5467 -0.3504 0.092 Uiso 1 1 calc R
C37 C -0.6183(6) 0.4995(4) -0.3435(4) 0.063(4) Uani 1 1 d U
H37A H -0.6537 0.4905 -0.3444 0.075 Uiso 1 1 calc R
C38 C -0.5709(6) 0.4781(4) -0.3375(4) 0.062(4) Uani 1 1 d U
C39 C -0.5179(6) 0.4910(4) -0.3397(4) 0.055(3) Uani 1 1 d U
C40 C -0.5808(6) 0.4443(4) -0.3295(4) 0.065(4) Uani 1 1 d U
H40A H -0.6169 0.4393 -0.3278 0.078 Uiso 1 1 calc R
C41 C -0.3791(6) 0.2897(3) -0.2841(4) 0.064(4) Uani 1 1 d U
H41A H -0.3963 0.2694 -0.2987 0.096 Uiso 1 1 calc R
H41B H -0.3409 0.2848 -0.2652 0.096 Uiso 1 1 calc R
H41C H -0.3769 0.3066 -0.3037 0.096 Uiso 1 1 calc R
C42 C -0.4338(6) 0.2775(4) -0.2413(4) 0.061(4) Uani 1 1 d U
C43 C -0.4249(6) 0.2446(4) -0.2436(4) 0.071(4) Uani 1 1 d U
H43A H -0.4049 0.2365 -0.2603 0.085 Uiso 1 1 calc R
C44 C -0.4462(6) 0.2218(4) -0.2202(4) 0.068(4) Uani 1 1 d U
H44A H -0.4386 0.1987 -0.2207 0.082 Uiso 1 1 calc R
C45 C -0.4774(7) 0.2333(4) -0.1974(4) 0.073(4) Uani 1 1 d U
H45A H -0.4908 0.2179 -0.1823 0.087 Uiso 1 1 calc R
C46 C -0.4902(6) 0.2684(4) -0.1959(4) 0.061(4) Uani 1 1 d U
C47 C -0.4691(6) 0.2922(3) -0.2193(4) 0.051(3) Uani 1 1 d U
C48 C -0.5208(6) 0.2784(4) -0.1693(4) 0.062(4) Uani 1 1 d U
H48A H -0.5305 0.2613 -0.1541 0.075 Uiso 1 1 calc R
C49 C -0.6154(6) 0.4484(4) -0.1168(4) 0.066(4) Uani 1 1 d U
H49A H -0.6557 0.4441 -0.1217 0.099 Uiso 1 1 calc R
H49B H -0.6074 0.4452 -0.1421 0.099 Uiso 1 1 calc R
H49C H -0.6063 0.4714 -0.1073 0.099 Uiso 1 1 calc R
C50 C -0.5910(6) 0.4246(3) -0.0481(4) 0.053(3) Uani 1 1 d U
C51 C -0.6244(5) 0.4477(3) -0.0376(4) 0.055(3) Uani 1 1 d U
H51A H -0.6416 0.4657 -0.0550 0.066 Uiso 1 1 calc R
C52 C -0.6317(6) 0.4428(4) 0.0017(4) 0.068(4) Uani 1 1 d U
H52A H -0.6561 0.4575 0.0093 0.081 Uiso 1 1 calc R
C53 C -0.6046(6) 0.4178(4) 0.0284(5) 0.068(4) Uani 1 1 d U
H53A H -0.6083 0.4166 0.0545 0.081 Uiso 1 1 calc R
C54 C -0.5712(6) 0.3939(4) 0.0168(4) 0.062(4) Uani 1 1 d U
C55 C -0.5646(6) 0.3962(3) -0.0240(4) 0.053(3) Uani 1 1 d U
C56 C -0.5414(6) 0.3677(4) 0.0451(4) 0.063(4) Uani 1 1 d U
H56A H -0.5447 0.3690 0.0713 0.076 Uiso 1 1 calc R
C57 C 0.4483(6) 0.5354(3) -0.0250(4) 0.065(4) Uani 1 1 d U
H57A H 0.4730 0.5227 -0.0017 0.098 Uiso 1 1 calc R
H57B H 0.4688 0.5404 -0.0437 0.098 Uiso 1 1 calc R
H57C H 0.4144 0.5222 -0.0393 0.098 Uiso 1 1 calc R
C58 C 0.4305(6) 0.5681(4) -0.0100(4) 0.063(4) Uani 1 1 d U
C59 C 0.4901(6) 0.5863(4) -0.1575(4) 0.065(4) Uani 1 1 d U
H59A H 0.5063 0.6078 -0.1610 0.098 Uiso 1 1 calc R
H59B H 0.4736 0.5754 -0.1841 0.098 Uiso 1 1 calc R
H59C H 0.5201 0.5722 -0.1394 0.098 Uiso 1 1 calc R
C60 C 0.4436(5) 0.5918(3) -0.1387(4) 0.048(3) Uani 1 1 d U
C61 C 0.5332(7) 0.7137(5) -0.1424(6) 0.102(6) Uani 1 1 d U
H61A H 0.5499 0.7187 -0.1132 0.152 Uiso 1 1 calc R
H61B H 0.5294 0.7344 -0.1580 0.152 Uiso 1 1 calc R
H61C H 0.5579 0.6982 -0.1501 0.152 Uiso 1 1 calc R
C62 C 0.4734(7) 0.6976(4) -0.1514(5) 0.073(4) Uani 1 1 d U
C63 C 0.2121(8) 0.7214(5) -0.0188(6) 0.114(6) Uani 1 1 d U
H63A H 0.1899 0.7247 -0.0008 0.171 Uiso 1 1 calc R
H63B H 0.1932 0.7049 -0.0397 0.171 Uiso 1 1 calc R
H63C H 0.2152 0.7425 -0.0319 0.171 Uiso 1 1 calc R
C64 C 0.2702(8) 0.7092(5) 0.0057(5) 0.088(5) Uani 1 1 d U
C65 C 0.2695(7) 0.5023(4) -0.1685(5) 0.088(5) Uani 1 1 d U
H65A H 0.2907 0.4899 -0.1826 0.131 Uiso 1 1 calc R
H65B H 0.2325 0.5089 -0.1881 0.131 Uiso 1 1 calc R
H65C H 0.2638 0.4883 -0.1473 0.131 Uiso 1 1 calc R
C66 C 0.3045(6) 0.5350(4) -0.1482(5) 0.071(4) Uani 1 1 d U
C67 C 0.2065(6) 0.6234(4) -0.0643(4) 0.073(4) Uani 1 1 d U
H67A H 0.2124 0.6153 -0.0368 0.109 Uiso 1 1 calc R
H67B H 0.1708 0.6146 -0.0832 0.109 Uiso 1 1 calc R
H67C H 0.2049 0.6478 -0.0645 0.109 Uiso 1 1 calc R
C68 C 0.2571(6) 0.6117(4) -0.0780(4) 0.061(4) Uani 1 1 d U
C69 C 0.1569(7) 0.7269(4) -0.1385(5) 0.083(5) Uani 1 1 d U
H69A H 0.1700 0.7419 -0.1149 0.124 Uiso 1 1 calc R
H69B H 0.1191 0.7183 -0.1412 0.124 Uiso 1 1 calc R
H69C H 0.1548 0.7391 -0.1632 0.124 Uiso 1 1 calc R
C70 C 0.1980(6) 0.6982(4) -0.1324(4) 0.056(3) Uani 1 1 d U
C71 C 0.2777(10) 0.7040(6) -0.3462(7) 0.145(8) Uani 1 1 d U
H71A H 0.2713 0.7281 -0.3467 0.217 Uiso 1 1 calc R
H71B H 0.2780 0.6967 -0.3729 0.217 Uiso 1 1 calc R
H71C H 0.3142 0.6987 -0.3253 0.217 Uiso 1 1 calc R
C72 C 0.2269(8) 0.6848(5) -0.3358(6) 0.091(5) Uani 1 1 d U
C73 C 0.1573(6) 0.4982(3) -0.2766(4) 0.065(4) Uani 1 1 d U
H73A H 0.1971 0.4923 -0.2622 0.097 Uiso 1 1 calc R
H73B H 0.1489 0.4961 -0.3060 0.097 Uiso 1 1 calc R
H73C H 0.1325 0.4832 -0.2682 0.097 Uiso 1 1 calc R
C74 C 0.1466(5) 0.5349(3) -0.2661(4) 0.044(3) Uani 1 1 d U
C75 C 0.1163(10) 0.7518(5) -0.3005(6) 0.132(8) Uani 1 1 d U
H75A H 0.1351 0.7463 -0.3201 0.198 Uiso 1 1 calc R
H75B H 0.1375 0.7695 -0.2824 0.198 Uiso 1 1 calc R
H75C H 0.0775 0.7594 -0.3152 0.198 Uiso 1 1 calc R
C76 C 0.1145(8) 0.7204(4) -0.2751(6) 0.085(5) Uani 1 1 d U
C77 C 0.1315(7) 0.5636(4) -0.1640(4) 0.076(4) Uani 1 1 d U
H77A H 0.1505 0.5657 -0.1345 0.114 Uiso 1 1 calc R
H77B H 0.1535 0.5488 -0.1752 0.114 Uiso 1 1 calc R
H77C H 0.0934 0.5543 -0.1696 0.114 Uiso 1 1 calc R
C78 C 0.1267(6) 0.5973(4) -0.1836(4) 0.059(3) Uani 1 1 d U
C79 C 0.3496(7) 0.6249(4) -0.2927(4) 0.073(4) Uani 1 1 d U
H79A H 0.3200 0.6370 -0.3140 0.109 Uiso 1 1 calc R
H79B H 0.3390 0.6014 -0.2932 0.109 Uiso 1 1 calc R
H79C H 0.3857 0.6268 -0.2976 0.109 Uiso 1 1 calc R
C80 C 0.3561(7) 0.6398(4) -0.2512(4) 0.067(4) Uani 1 1 d U
C81 C -0.0153(8) 0.6863(4) -0.4233(5) 0.099(6) Uani 1 1 d U
H81A H -0.0162 0.7107 -0.4239 0.149 Uiso 1 1 calc R
H81B H -0.0493 0.6779 -0.4188 0.149 Uiso 1 1 calc R
H81C H -0.0142 0.6779 -0.4493 0.149 Uiso 1 1 calc R
C82 C 0.0406(8) 0.6739(4) -0.3868(5) 0.082(5) Uani 1 1 d U
C83 C -0.0558(8) 0.6887(5) -0.2286(6) 0.113(6) Uani 1 1 d U
H83A H -0.0729 0.7074 -0.2467 0.169 Uiso 1 1 calc R
H83B H -0.0526 0.6944 -0.2006 0.169 Uiso 1 1 calc R
H83C H -0.0796 0.6689 -0.2373 0.169 Uiso 1 1 calc R
C84 C 0.0033(8) 0.6817(5) -0.2302(6) 0.088(5) Uani 1 1 d U
C85 C -0.0279(11) 0.6187(6) -0.5065(7) 0.148(9) Uani 1 1 d U
H85A H -0.0059 0.6390 -0.4967 0.222 Uiso 1 1 calc R
H85B H -0.0608 0.6238 -0.5307 0.222 Uiso 1 1 calc R
H85C H -0.0040 0.6022 -0.5135 0.222 Uiso 1 1 calc R
C86 C -0.0488(10) 0.6042(5) -0.4722(6) 0.096(6) Uani 1 1 d U
C87 C 0.0238(7) 0.5038(4) -0.4412(5) 0.091(5) Uani 1 1 d U
H87A H 0.0364 0.5235 -0.4524 0.136 Uiso 1 1 calc R
H87B H -0.0129 0.4963 -0.4602 0.136 Uiso 1 1 calc R
H87C H 0.0518 0.4860 -0.4371 0.136 Uiso 1 1 calc R
C88 C 0.0177(7) 0.5128(4) -0.4004(5) 0.077(4) Uani 1 1 d U
C89 C -0.1953(7) 0.6476(4) -0.3073(5) 0.085(5) Uani 1 1 d U
H89A H -0.1770 0.6695 -0.3016 0.128 Uiso 1 1 calc R
H89B H -0.2112 0.6421 -0.2861 0.128 Uiso 1 1 calc R
H89C H -0.2258 0.6481 -0.3339 0.128 Uiso 1 1 calc R
C90 C -0.1519(6) 0.6215(4) -0.3078(4) 0.065(4) Uani 1 1 d U
C91 C -0.0421(6) 0.5764(4) -0.2206(4) 0.071(4) Uani 1 1 d U
H91A H -0.0103 0.5762 -0.1947 0.107 Uiso 1 1 calc R
H91B H -0.0740 0.5639 -0.2176 0.107 Uiso 1 1 calc R
H91C H -0.0538 0.5994 -0.2282 0.107 Uiso 1 1 calc R
C92 C -0.0231(5) 0.5600(4) -0.2543(4) 0.052(3) Uani 1 1 d U
C93 C -0.0292(7) 0.4261(4) -0.3034(5) 0.095(5) Uani 1 1 d U
H93A H -0.0115 0.4107 -0.3171 0.142 Uiso 1 1 calc R
H93B H -0.0705 0.4229 -0.3137 0.142 Uiso 1 1 calc R
H93C H -0.0146 0.4218 -0.2740 0.142 Uiso 1 1 calc R
C94 C -0.0154(7) 0.4617(4) -0.3114(5) 0.068(4) Uani 1 1 d U
C95 C -0.1906(6) 0.4918(4) -0.4990(4) 0.070(4) Uani 1 1 d U
H95A H -0.2061 0.4996 -0.5272 0.104 Uiso 1 1 calc R
H95B H -0.2218 0.4853 -0.4897 0.104 Uiso 1 1 calc R
H95C H -0.1659 0.4726 -0.4974 0.104 Uiso 1 1 calc R
C96 C -0.1571(6) 0.5192(4) -0.4725(4) 0.064(4) Uani 1 1 d U
C97 C -0.1262(6) 0.4872(3) -0.2413(4) 0.061(4) Uani 1 1 d U
H97A H -0.0899 0.4983 -0.2270 0.091 Uiso 1 1 calc R
H97B H -0.1197 0.4683 -0.2569 0.091 Uiso 1 1 calc R
H97C H -0.1429 0.4793 -0.2214 0.091 Uiso 1 1 calc R
C98 C -0.1674(6) 0.5124(4) -0.2708(4) 0.067(4) Uani 1 1 d U
C99 C -0.3752(8) 0.6069(5) -0.4326(5) 0.106(6) Uani 1 1 d U
H99A H -0.3717 0.5997 -0.4585 0.160 Uiso 1 1 calc R
H99B H -0.3673 0.6308 -0.4289 0.160 Uiso 1 1 calc R
H99C H -0.4138 0.6024 -0.4330 0.160 Uiso 1 1 calc R
C100 C -0.3322(8) 0.5875(4) -0.3973(5) 0.075(4) Uani 1 1 d U
C101 C -0.3412(9) 0.5814(5) -0.2456(6) 0.120(7) Uani 1 1 d U
H10A H -0.3716 0.5979 -0.2560 0.180 Uiso 1 1 calc R
H10B H -0.3126 0.5900 -0.2207 0.180 Uiso 1 1 calc R
H10C H -0.3571 0.5606 -0.2395 0.180 Uiso 1 1 calc R
C102 C -0.3139(7) 0.5750(4) -0.2771(5) 0.068(4) Uani 1 1 d U
C103 C -0.3399(7) 0.5250(4) -0.5465(4) 0.079(4) Uani 1 1 d U
H10D H -0.3098 0.5147 -0.5545 0.118 Uiso 1 1 calc R
H10E H -0.3393 0.5492 -0.5502 0.118 Uiso 1 1 calc R
H10F H -0.3768 0.5161 -0.5634 0.118 Uiso 1 1 calc R
C104 C -0.3298(5) 0.5172(4) -0.5019(4) 0.049(3) Uani 1 1 d U
C105 C -0.5075(6) 0.5131(4) -0.4409(4) 0.067(4) Uani 1 1 d U
H10G H -0.5195 0.4993 -0.4222 0.100 Uiso 1 1 calc R
H10H H -0.5281 0.5062 -0.4690 0.100 Uiso 1 1 calc R
H10I H -0.5156 0.5365 -0.4375 0.100 Uiso 1 1 calc R
C106 C -0.4443(6) 0.5086(3) -0.4318(4) 0.058(3) Uani 1 1 d U
C107 C -0.1787(7) 0.3875(4) -0.3241(5) 0.090(5) Uani 1 1 d U
H10J H -0.1465 0.3859 -0.3338 0.135 Uiso 1 1 calc R
H10K H -0.2114 0.3756 -0.3428 0.135 Uiso 1 1 calc R
H10L H -0.1684 0.3776 -0.2969 0.135 Uiso 1 1 calc R
C108 C -0.1945(6) 0.4246(4) -0.3221(4) 0.059(3) Uani 1 1 d U
C109 C -0.2681(6) 0.4887(3) -0.1999(4) 0.066(4) Uani 1 1 d U
H10M H -0.2301 0.4981 -0.1942 0.099 Uiso 1 1 calc R
H10N H -0.2713 0.4796 -0.1747 0.099 Uiso 1 1 calc R
H10O H -0.2967 0.5061 -0.2106 0.099 Uiso 1 1 calc R
C110 C -0.2774(5) 0.4618(3) -0.2302(4) 0.044(3) Uani 1 1 d U
C111 C -0.4738(7) 0.5254(4) -0.2355(4) 0.073(4) Uani 1 1 d U
H11D H -0.4695 0.5465 -0.2482 0.110 Uiso 1 1 calc R
H11E H -0.4633 0.5285 -0.2061 0.110 Uiso 1 1 calc R
H11F H -0.5133 0.5179 -0.2469 0.110 Uiso 1 1 calc R
C112 C -0.4359(6) 0.4998(4) -0.2438(4) 0.057(3) Uani 1 1 d U
C113 C -0.5148(9) 0.4250(5) -0.4772(5) 0.105(6) Uani 1 1 d U
H11G H -0.5303 0.4041 -0.4910 0.158 Uiso 1 1 calc R
H11H H -0.4812 0.4313 -0.4838 0.158 Uiso 1 1 calc R
H11I H -0.5435 0.4426 -0.4862 0.158 Uiso 1 1 calc R
C114 C -0.4982(7) 0.4204(4) -0.4315(4) 0.066(4) Uani 1 1 d U
C115 C -0.2392(8) 0.3277(4) -0.2004(5) 0.091(5) Uani 1 1 d U
H11J H -0.2422 0.3050 -0.2113 0.136 Uiso 1 1 calc R
H11K H -0.2589 0.3290 -0.1806 0.136 Uiso 1 1 calc R
H11L H -0.1990 0.3334 -0.1870 0.136 Uiso 1 1 calc R
C116 C -0.2664(6) 0.3521(4) -0.2353(4) 0.064(4) Uani 1 1 d U
C117 C -0.3879(7) 0.3362(4) -0.3913(5) 0.080(5) Uani 1 1 d U
H11M H -0.3807 0.3425 -0.4161 0.120 Uiso 1 1 calc R
H11N H -0.4289 0.3359 -0.3967 0.120 Uiso 1 1 calc R
H11O H -0.3721 0.3140 -0.3826 0.120 Uiso 1 1 calc R
C118 C -0.3593(6) 0.3619(4) -0.3570(4) 0.061(4) Uani 1 1 d U
C119 C -0.5362(7) 0.3099(4) -0.3365(5) 0.081(5) Uani 1 1 d U
H11P H -0.5675 0.3116 -0.3258 0.122 Uiso 1 1 calc R
H11Q H -0.5066 0.2954 -0.3188 0.122 Uiso 1 1 calc R
H11R H -0.5504 0.3007 -0.3641 0.122 Uiso 1 1 calc R
C120 C -0.5110(7) 0.3453(4) -0.3377(5) 0.069(4) Uani 1 1 d U
C121 C -0.2898(6) 0.4085(4) -0.1339(4) 0.070(4) Uani 1 1 d U
H12B H -0.2641 0.4230 -0.1420 0.106 Uiso 1 1 calc R
H12C H -0.2871 0.3857 -0.1433 0.106 Uiso 1 1 calc R
H12D H -0.2791 0.4086 -0.1042 0.106 Uiso 1 1 calc R
C122 C -0.3504(6) 0.4209(3) -0.1530(4) 0.054(3) Uani 1 1 d U
C123 C -0.6625(6) 0.4402(4) -0.2464(4) 0.076(4) Uani 1 1 d U
H12E H -0.6785 0.4617 -0.2427 0.114 Uiso 1 1 calc R
H12F H -0.6771 0.4227 -0.2331 0.114 Uiso 1 1 calc R
H12G H -0.6733 0.4353 -0.2756 0.114 Uiso 1 1 calc R
C124 C -0.5955(6) 0.4415(4) -0.2268(4) 0.061(4) Uani 1 1 d U
C125 C -0.4776(7) 0.4988(4) -0.0853(4) 0.077(4) Uani 1 1 d U
H12H H -0.5159 0.5063 -0.0879 0.115 Uiso 1 1 calc R
H12I H -0.4532 0.5183 -0.0838 0.115 Uiso 1 1 calc R
H12J H -0.4618 0.4855 -0.0605 0.115 Uiso 1 1 calc R
C126 C -0.4802(6) 0.4788(4) -0.1206(4) 0.057(3) Uani 1 1 d U
C127 C -0.3302(7) 0.2833(4) -0.1384(4) 0.076(4) Uani 1 1 d U
H12K H -0.3321 0.2749 -0.1126 0.114 Uiso 1 1 calc R
H12L H -0.2904 0.2846 -0.1368 0.114 Uiso 1 1 calc R
H12M H -0.3510 0.2682 -0.1606 0.114 Uiso 1 1 calc R
C128 C -0.3574(5) 0.3187(3) -0.1469(4) 0.048(3) Uani 1 1 d U
C129 C -0.3212(7) 0.4271(4) -0.0356(4) 0.071(4) Uani 1 1 d U
H12N H -0.2877 0.4313 -0.0432 0.107 Uiso 1 1 calc R
H12O H -0.3125 0.4322 -0.0067 0.107 Uiso 1 1 calc R
H12P H -0.3527 0.4411 -0.0520 0.107 Uiso 1 1 calc R
C130 C -0.3375(6) 0.3917(4) -0.0429(4) 0.061(4) Uani 1 1 d U
C131 C -0.6843(13) 0.3323(7) -0.3220(9) 0.190(12) Uani 1 1 d U
H13B H -0.6731 0.3369 -0.3457 0.286 Uiso 1 1 calc R
H13C H -0.7174 0.3459 -0.3234 0.286 Uiso 1 1 calc R
H13D H -0.6940 0.3086 -0.3218 0.286 Uiso 1 1 calc R
C132 C -0.6328(8) 0.3410(6) -0.2813(6) 0.090(5) Uani 1 1 d U
C133 C -0.6686(6) 0.3626(4) -0.1323(4) 0.075(4) Uani 1 1 d U
H13E H -0.6464 0.3626 -0.1031 0.112 Uiso 1 1 calc R
H13F H -0.6939 0.3432 -0.1387 0.112 Uiso 1 1 calc R
H13G H -0.6914 0.3829 -0.1393 0.112 Uiso 1 1 calc R
C134 C -0.6285(6) 0.3609(4) -0.1569(4) 0.062(4) Uani 1 1 d U
C135 C -0.6636(10) 0.2803(6) -0.0891(7) 0.149(9) Uani 1 1 d U
H13H H -0.6823 0.2946 -0.1125 0.224 Uiso 1 1 calc R
H13I H -0.6886 0.2773 -0.0731 0.224 Uiso 1 1 calc R
H13J H -0.6557 0.2585 -0.0987 0.224 Uiso 1 1 calc R
C136 C -0.6074(11) 0.2964(7) -0.0624(8) 0.126(7) Uani 1 1 d U
C137 C -0.4597(7) 0.2373(4) 0.0773(5) 0.087(5) Uani 1 1 d U
H13K H -0.4506 0.2470 0.1045 0.130 Uiso 1 1 calc R
H13L H -0.4276 0.2238 0.0763 0.130 Uiso 1 1 calc R
H13M H -0.4935 0.2232 0.0713 0.130 Uiso 1 1 calc R
C138 C -0.4714(6) 0.2656(4) 0.0454(4) 0.063(4) Uani 1 1 d U
C139 C -0.4728(9) 0.2245(5) -0.0691(6) 0.112(6) Uani 1 1 d U
H13O H -0.4469 0.2056 -0.0656 0.169 Uiso 1 1 calc R
H13P H -0.5018 0.2237 -0.0964 0.169 Uiso 1 1 calc R
H13Q H -0.4912 0.2234 -0.0485 0.169 Uiso 1 1 calc R
C140 C -0.4390(8) 0.2573(5) -0.0640(5) 0.089(5) Uani 1 1 d U
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'
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'
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
O12 Nd1 O79 87.9(3) . .
O12 Nd1 O76 82.0(3) . .
O79 Nd1 O76 120.3(3) . .
O12 Nd1 O68 135.7(3) . .
O79 Nd1 O68 70.0(3) . .
O76 Nd1 O68 142.3(3) . .
O12 Nd1 O71 128.4(3) . .
O79 Nd1 O71 143.2(3) . .
O76 Nd1 O71 76.7(3) . .
O68 Nd1 O71 77.6(3) . .
O12 Nd1 O11 70.6(3) . .
O79 Nd1 O11 85.5(3) . .
O76 Nd1 O11 141.9(3) . .
O68 Nd1 O11 69.8(3) . .
O71 Nd1 O11 99.7(3) . .
O12 Nd1 O74 138.0(3) . .
O79 Nd1 O74 70.2(3) . .
O76 Nd1 O74 79.3(3) . .
O68 Nd1 O74 70.5(3) . .
O71 Nd1 O74 83.0(3) . .
O11 Nd1 O74 138.5(3) . .
O12 Nd1 O72 77.0(3) . .
O79 Nd1 O72 157.8(3) . .
O76 Nd1 O72 74.1(3) . .
O68 Nd1 O72 110.0(3) . .
O71 Nd1 O72 52.1(3) . .
O11 Nd1 O72 74.3(3) . .
O74 Nd1 O72 131.6(3) . .
O12 Nd1 O75 70.9(3) . .
O79 Nd1 O75 68.8(3) . .
O76 Nd1 O75 52.2(3) . .
O68 Nd1 O75 128.8(3) . .
O71 Nd1 O75 123.9(3) . .
O11 Nd1 O75 134.0(3) . .
O74 Nd1 O75 67.9(3) . .
O72 Nd1 O75 119.6(3) . .
O12 Nd1 C104 102.7(4) . .
O79 Nd1 C104 165.4(3) . .
O76 Nd1 C104 71.7(3) . .
O68 Nd1 C104 95.4(3) . .
O71 Nd1 C104 25.8(3) . .
O11 Nd1 C104 88.6(3) . .
O74 Nd1 C104 106.6(4) . .
O72 Nd1 C104 26.4(3) . .
O75 Nd1 C104 123.9(3) . .
O12 Nd1 C106 75.4(4) . .
O79 Nd1 C106 94.4(3) . .
O76 Nd1 C106 26.2(3) . .
O68 Nd1 C106 141.7(3) . .
O71 Nd1 C106 100.4(3) . .
O11 Nd1 C106 146.0(3) . .
O74 Nd1 C106 71.3(3) . .
O72 Nd1 C106 97.3(3) . .
O75 Nd1 C106 26.0(3) . .
C104 Nd1 C106 97.9(4) . .
O12 Nd1 Nd10 128.8(2) . .
O79 Nd1 Nd10 41.1(2) . .
O76 Nd1 Nd10 122.0(2) . .
O68 Nd1 Nd10 39.9(2) . .
O71 Nd1 Nd10 102.2(2) . .
O11 Nd1 Nd10 95.95(18) . .
O74 Nd1 Nd10 43.96(19) . .
O72 Nd1 Nd10 148.5(2) . .
O75 Nd1 Nd10 89.0(2) . .
C104 Nd1 Nd10 126.8(3) . .
C106 Nd1 Nd10 106.2(3) . .
O90 Nd2 O75 77.4(3) . .
O90 Nd2 O78 149.6(3) . .
O75 Nd2 O78 103.7(3) . .
O90 Nd2 O86 117.9(3) . .
O75 Nd2 O86 144.0(3) . .
O78 Nd2 O86 79.4(3) . .
O90 Nd2 O84 71.4(3) . .
O75 Nd2 O84 138.2(3) . .
O78 Nd2 O84 90.5(3) . .
O86 Nd2 O84 76.7(3) . .
O90 Nd2 O14 70.5(3) . .
O75 Nd2 O14 83.4(3) . .
O78 Nd2 O14 139.8(3) . .
O86 Nd2 O14 73.2(3) . .
O84 Nd2 O14 110.5(3) . .
O90 Nd2 O79 80.9(3) . .
O75 Nd2 O79 70.9(3) . .
O78 Nd2 O79 71.2(3) . .
O86 Nd2 O79 140.1(3) . .
O84 Nd2 O79 77.2(3) . .
O14 Nd2 O79 145.1(3) . .
O90 Nd2 O13 128.2(3) . .
O75 Nd2 O13 72.4(3) . .
O78 Nd2 O13 79.3(3) . .
O86 Nd2 O13 73.0(3) . .
O84 Nd2 O13 149.3(3) . .
O14 Nd2 O13 65.1(3) . .
O79 Nd2 O13 124.8(3) . .
O90 Nd2 Nd3 34.0(2) . .
O75 Nd2 Nd3 108.1(2) . .
O78 Nd2 Nd3 124.6(2) . .
O86 Nd2 Nd3 98.4(2) . .
O84 Nd2 Nd3 37.4(2) . .
O14 Nd2 Nd3 88.5(2) . .
O79 Nd2 Nd3 78.0(2) . .
O13 Nd2 Nd3 153.5(2) . .
O90 Nd2 Nd17 34.9(2) . .
O75 Nd2 Nd17 83.2(2) . .
O78 Nd2 Nd17 172.2(2) . .
O86 Nd2 Nd17 92.9(2) . .
O84 Nd2 Nd17 86.6(2) . .
O14 Nd2 Nd17 36.2(2) . .
O79 Nd2 Nd17 115.1(2) . .
O13 Nd2 Nd17 99.6(2) . .
Nd3 Nd2 Nd17 55.06(2) . .
O90 Nd2 Nd10 115.7(2) . .
O75 Nd2 Nd10 83.9(2) . .
O78 Nd2 Nd10 36.3(2) . .
O86 Nd2 Nd10 112.9(2) . .
O84 Nd2 Nd10 85.3(2) . .
O14 Nd2 Nd10 164.2(2) . .
O79 Nd2 Nd10 35.1(2) . .
O13 Nd2 Nd10 101.9(2) . .
Nd3 Nd2 Nd10 104.49(3) . .
Nd17 Nd2 Nd10 150.18(2) . .
O90 Nd2 Nd1 76.91(19) . .
O75 Nd2 Nd1 36.70(19) . .
O78 Nd2 Nd1 86.2(2) . .
O86 Nd2 Nd1 165.0(2) . .
O84 Nd2 Nd1 107.8(2) . .
O14 Nd2 Nd1 116.89(19) . .
O79 Nd2 Nd1 34.21(19) . .
O13 Nd2 Nd1 100.34(19) . .
Nd3 Nd2 Nd1 93.24(2) . .
Nd17 Nd2 Nd1 101.58(2) . .
Nd10 Nd2 Nd1 54.38(2) . .
O90 Nd3 O69 87.6(3) . .
O90 Nd3 O91 70.9(3) . .
O69 Nd3 O91 148.8(3) . .
O90 Nd3 O85 121.3(3) . .
O69 Nd3 O85 86.0(3) . .
O91 Nd3 O85 86.4(3) . .
O90 Nd3 O88 160.7(3) . .
O69 Nd3 O88 86.9(3) . .
O91 Nd3 O88 120.5(3) . .
O85 Nd3 O88 76.7(3) . .
O90 Nd3 O84 69.1(3) . .
O69 Nd3 O84 73.6(3) . .
O91 Nd3 O84 77.6(3) . .
O85 Nd3 O84 53.2(3) . .
O88 Nd3 O84 126.6(3) . .
O90 Nd3 O89 134.0(3) . .
O69 Nd3 O89 137.8(3) . .
O91 Nd3 O89 69.1(3) . .
O85 Nd3 O89 77.6(3) . .
O88 Nd3 O89 51.7(3) . .
O84 Nd3 O89 121.6(3) . .
O90 Nd3 O81 72.2(3) . .
O69 Nd3 O81 128.4(3) . .
O91 Nd3 O81 67.0(3) . .
O85 Nd3 O81 145.1(3) . .
O88 Nd3 O81 97.0(3) . .
O84 Nd3 O81 134.1(3) . .
O89 Nd3 O81 72.1(3) . .
O90 Nd3 O80 80.5(3) . .
O69 Nd3 O80 77.4(3) . .
O91 Nd3 O80 119.1(3) . .
O85 Nd3 O80 152.2(3) . .
O88 Nd3 O80 80.2(3) . .
O84 Nd3 O80 138.3(3) . .
O89 Nd3 O80 100.0(3) . .
O81 Nd3 O80 53.2(3) . .
O90 Nd3 C118 75.0(4) . .
O69 Nd3 C118 103.0(4) . .
O91 Nd3 C118 93.1(3) . .
O85 Nd3 C118 162.1(4) . .
O88 Nd3 C118 88.3(4) . .
O84 Nd3 C118 144.0(3) . .
O89 Nd3 C118 85.5(4) . .
O81 Nd3 C118 26.6(3) . .
O80 Nd3 C118 26.5(3) . .
O90 Nd3 C116 157.9(4) . .
O69 Nd3 C116 111.8(4) . .
O91 Nd3 C116 94.5(3) . .
O85 Nd3 C116 72.4(4) . .
O88 Nd3 C116 26.0(3) . .
O84 Nd3 C116 125.2(3) . .
O89 Nd3 C116 26.1(3) . .
O81 Nd3 C116 86.9(4) . .
O80 Nd3 C116 93.1(4) . .
C118 Nd3 C116 89.8(4) . .
O90 Nd3 C110 95.3(3) . .
O69 Nd3 C110 79.9(3) . .
O91 Nd3 C110 80.0(3) . .
O85 Nd3 C110 26.3(3) . .
O88 Nd3 C110 101.9(3) . .
O84 Nd3 C110 26.9(3) . .
O89 Nd3 C110 99.1(3) . .
O81 Nd3 C110 146.9(3) . .
O80 Nd3 C110 157.0(3) . .
C118 Nd3 C110 169.6(4) . .
C116 Nd3 C110 98.4(4) . .
O28 Nd4 O3 136.2(3) . .
O28 Nd4 O31 70.4(3) . .
O3 Nd4 O31 89.0(3) . .
O28 Nd4 O32 71.6(3) . .
O3 Nd4 O32 138.0(3) . .
O31 Nd4 O32 70.5(3) . .
O28 Nd4 O27 102.1(3) . .
O3 Nd4 O27 82.6(3) . .
O31 Nd4 O27 157.8(3) . .
O32 Nd4 O27 128.1(3) . .
O28 Nd4 O26 76.1(3) . .
O3 Nd4 O26 132.8(3) . .
O31 Nd4 O26 138.3(3) . .
O32 Nd4 O26 76.0(3) . .
O27 Nd4 O26 53.3(3) . .
O28 Nd4 O2 69.8(3) . .
O3 Nd4 O2 69.4(3) . .
O31 Nd4 O2 82.2(3) . .
O32 Nd4 O2 138.3(2) . .
O27 Nd4 O2 75.6(3) . .
O26 Nd4 O2 108.8(3) . .
O28 Nd4 O29 146.5(3) . .
O3 Nd4 O29 77.3(3) . .
O31 Nd4 O29 120.1(3) . .
O32 Nd4 O29 82.1(3) . .
O27 Nd4 O29 78.0(3) . .
O26 Nd4 O29 77.7(3) . .
O2 Nd4 O29 139.6(3) . .
O28 Nd4 O30 130.2(3) . .
O3 Nd4 O30 69.8(3) . .
O31 Nd4 O30 69.0(3) . .
O32 Nd4 O30 68.7(3) . .
O27 Nd4 O30 125.9(3) . .
O26 Nd4 O30 120.3(3) . .
O2 Nd4 O30 129.7(3) . .
O29 Nd4 O30 51.5(3) . .
O28 Nd4 C62 90.7(4) . .
O3 Nd4 C62 106.8(5) . .
O31 Nd4 C62 160.9(4) . .
O32 Nd4 C62 102.4(4) . .
O27 Nd4 C62 26.0(4) . .
O26 Nd4 C62 27.3(4) . .
O2 Nd4 C62 93.1(4) . .
O29 Nd4 C62 74.9(4) . .
O30 Nd4 C62 126.1(4) . .
O28 Nd4 C80 144.4(3) . .
O3 Nd4 C80 73.1(4) . .
O31 Nd4 C80 95.4(3) . .
O32 Nd4 C80 73.0(3) . .
O27 Nd4 C80 101.6(4) . .
O26 Nd4 C80 97.8(4) . .
O2 Nd4 C80 142.4(3) . .
O29 Nd4 C80 24.8(3) . .
O30 Nd4 C80 26.8(3) . .
C62 Nd4 C80 99.4(4) . .
O28 Nd4 Nd5 39.8(2) . .
O3 Nd4 Nd5 131.0(2) . .
O31 Nd4 Nd5 42.19(17) . .
O32 Nd4 Nd5 44.02(18) . .
O27 Nd4 Nd5 139.9(2) . .
O26 Nd4 Nd5 96.1(2) . .
O2 Nd4 Nd5 94.86(17) . .
O29 Nd4 Nd5 124.7(2) . .
O30 Nd4 Nd5 90.3(2) . .
C62 Nd4 Nd5 120.6(4) . .
C80 Nd4 Nd5 108.4(3) . .
O28 Nd5 O25 86.6(3) . .
O28 Nd5 O31 71.1(3) . .
O25 Nd5 O31 147.2(3) . .
O28 Nd5 O33 81.4(3) . .
O25 Nd5 O33 77.6(3) . .
O31 Nd5 O33 120.6(3) . .
O28 Nd5 O36 122.4(3) . .
O25 Nd5 O36 86.8(3) . .
O31 Nd5 O36 85.4(3) . .
O33 Nd5 O36 150.9(3) . .
O28 Nd5 O37 70.0(3) . .
O25 Nd5 O37 73.8(3) . .
O31 Nd5 O37 76.0(3) . .
O33 Nd5 O37 140.2(3) . .
O36 Nd5 O37 53.3(3) . .
O28 Nd5 O34 133.2(3) . .
O25 Nd5 O34 139.5(3) . .
O31 Nd5 O34 69.0(3) . .
O33 Nd5 O34 98.6(3) . .
O36 Nd5 O34 77.6(3) . .
O37 Nd5 O34 121.1(3) . .
O28 Nd5 O35 161.1(3) . .
O25 Nd5 O35 87.6(3) . .
O31 Nd5 O35 120.8(3) . .
O33 Nd5 O35 79.7(3) . .
O36 Nd5 O35 75.2(3) . .
O37 Nd5 O35 125.3(3) . .
O34 Nd5 O35 52.4(3) . .
O28 Nd5 O32 70.9(3) . .
O25 Nd5 O32 126.5(3) . .
O31 Nd5 O32 69.1(3) . .
O33 Nd5 O32 52.1(3) . .
O36 Nd5 O32 146.2(3) . .
O37 Nd5 O32 134.0(3) . .
O34 Nd5 O32 72.9(3) . .
O35 Nd5 O32 98.5(3) . .
O28 Nd5 C68 97.4(4) . .
O25 Nd5 C68 81.5(3) . .
O31 Nd5 C68 78.0(3) . .
O33 Nd5 C68 159.1(3) . .
O36 Nd5 C68 25.1(3) . .
O37 Nd5 C68 28.3(3) . .
O34 Nd5 C68 97.2(4) . .
O35 Nd5 C68 99.5(4) . .
O32 Nd5 C68 147.1(3) . .
O28 Nd5 C66 156.7(4) . .
O25 Nd5 C66 113.4(4) . .
O31 Nd5 C66 94.6(4) . .
O33 Nd5 C66 91.0(4) . .
O36 Nd5 C66 72.8(4) . .
O37 Nd5 C66 125.5(4) . .
O34 Nd5 C66 26.2(3) . .
O35 Nd5 C66 26.3(3) . .
O32 Nd5 C66 87.0(4) . .
C68 Nd5 C66 97.3(4) . .
O28 Nd5 C60 75.2(3) . .
O25 Nd5 C60 101.8(3) . .
O31 Nd5 C60 95.5(3) . .
O33 Nd5 C60 25.5(3) . .
O36 Nd5 C60 161.3(3) . .
O37 Nd5 C60 145.1(3) . .
O34 Nd5 C60 85.3(3) . .
O35 Nd5 C60 88.4(3) . .
O32 Nd5 C60 26.7(3) . .
C68 Nd5 C60 171.6(4) . .
C66 Nd5 C60 88.5(4) . .
O118 Nd6 O41 76.2(3) . .
O118 Nd6 O40 119.4(3) . .
O41 Nd6 O40 72.2(3) . .
O118 Nd6 O30 144.6(3) . .
O41 Nd6 O30 138.3(3) . .
O40 Nd6 O30 76.6(3) . .
O118 Nd6 O34 77.5(3) . .
O41 Nd6 O34 91.5(3) . .
O40 Nd6 O34 151.0(3) . .
O30 Nd6 O34 103.5(3) . .
O118 Nd6 O5 74.0(3) . .
O41 Nd6 O5 109.2(3) . .
O40 Nd6 O5 69.9(3) . .
O30 Nd6 O5 84.4(3) . .
O34 Nd6 O5 139.1(3) . .
O118 Nd6 O31 137.4(2) . .
O41 Nd6 O31 77.1(3) . .
O40 Nd6 O31 82.3(3) . .
O30 Nd6 O31 72.0(3) . .
O34 Nd6 O31 70.6(3) . .
O5 Nd6 O31 147.1(3) . .
O118 Nd6 O4 72.8(3) . .
O41 Nd6 O4 148.9(3) . .
O40 Nd6 O4 127.0(3) . .
O30 Nd6 O4 72.8(3) . .
O34 Nd6 O4 78.9(3) . .
O5 Nd6 O4 65.0(3) . .
O31 Nd6 O4 125.5(3) . .
O118 Nd6 Nd20 98.5(2) . .
O41 Nd6 Nd20 37.1(2) . .
O40 Nd6 Nd20 35.08(19) . .
O30 Nd6 Nd20 108.4(2) . .
O34 Nd6 Nd20 125.5(2) . .
O5 Nd6 Nd20 87.6(2) . .
O31 Nd6 Nd20 78.79(19) . .
O4 Nd6 Nd20 152.6(2) . .
O118 Nd6 Nd15 93.06(19) . .
O41 Nd6 Nd15 85.8(2) . .
O40 Nd6 Nd15 35.42(19) . .
O30 Nd6 Nd15 84.4(2) . .
O34 Nd6 Nd15 170.5(2) . .
O5 Nd6 Nd15 35.4(2) . .
O31 Nd6 Nd15 117.41(18) . .
O4 Nd6 Nd15 98.8(2) . .
Nd20 Nd6 Nd15 54.90(2) . .
O118 Nd6 Nd4 162.18(19) . .
O41 Nd6 Nd4 108.7(2) . .
O40 Nd6 Nd4 78.1(2) . .
O30 Nd6 Nd4 36.82(19) . .
O34 Nd6 Nd4 85.2(2) . .
O5 Nd6 Nd4 118.5(2) . .
O31 Nd6 Nd4 35.16(17) . .
O4 Nd6 Nd4 100.1(2) . .
Nd20 Nd6 Nd4 94.86(3) . .
Nd15 Nd6 Nd4 104.27(3) . .
O118 Nd6 Nd5 110.58(19) . .
O41 Nd6 Nd5 86.3(2) . .
O40 Nd6 Nd5 117.21(19) . .
O30 Nd6 Nd5 84.12(19) . .
O34 Nd6 Nd5 35.9(2) . .
O5 Nd6 Nd5 164.5(2) . .
O31 Nd6 Nd5 35.01(18) . .
O4 Nd6 Nd5 101.5(2) . .
Nd20 Nd6 Nd5 105.85(3) . .
Nd15 Nd6 Nd5 152.42(3) . .
Nd4 Nd6 Nd5 53.97(2) . .
O103 Nd7 O92 146.6(3) . .
O103 Nd7 O95 78.7(3) . .
O92 Nd7 O95 133.6(3) . .
O103 Nd7 O97 119.8(3) . .
O92 Nd7 O97 73.7(3) . .
O95 Nd7 O97 70.9(3) . .
O103 Nd7 O89 76.4(3) . .
O92 Nd7 O89 105.8(3) . .
O95 Nd7 O89 92.6(3) . .
O97 Nd7 O89 152.2(3) . .
O103 Nd7 O91 136.1(3) . .
O92 Nd7 O91 72.1(3) . .
O95 Nd7 O91 74.6(3) . .
O97 Nd7 O91 83.2(3) . .
O89 Nd7 O91 70.7(3) . .
O103 Nd7 O17 73.2(3) . .
O92 Nd7 O17 85.3(3) . .
O95 Nd7 O17 109.1(3) . .
O97 Nd7 O17 69.9(3) . .
O89 Nd7 O17 137.8(3) . .
O91 Nd7 O17 148.9(3) . .
O103 Nd7 O16 74.2(3) . .
O92 Nd7 O16 73.3(3) . .
O95 Nd7 O16 152.9(3) . .
O97 Nd7 O16 124.2(3) . .
O89 Nd7 O16 80.4(3) . .
O91 Nd7 O16 125.9(3) . .
O17 Nd7 O16 63.7(3) . .
O103 Nd7 Nd11 101.4(2) . .
O92 Nd7 Nd11 103.4(2) . .
O95 Nd7 Nd11 36.9(2) . .
O97 Nd7 Nd11 34.04(19) . .
O89 Nd7 Nd11 126.1(2) . .
O91 Nd7 Nd11 76.74(19) . .
O17 Nd7 Nd11 88.41(19) . .
O16 Nd7 Nd11 152.0(2) . .
O103 Nd7 Nd18 92.6(2) . .
O92 Nd7 Nd18 83.7(2) . .
O95 Nd7 Nd18 84.4(2) . .
O97 Nd7 Nd18 35.3(2) . .
O89 Nd7 Nd18 168.9(2) . .
O91 Nd7 Nd18 118.38(19) . .
O17 Nd7 Nd18 35.65(19) . .
O16 Nd7 Nd18 97.4(2) . .
Nd11 Nd7 Nd18 54.73(2) . .
O103 Nd7 Nd17 162.2(2) . .
O92 Nd7 Nd17 37.2(2) . .
O95 Nd7 Nd17 105.14(19) . .
O97 Nd7 Nd17 77.38(19) . .
O89 Nd7 Nd17 86.1(2) . .
O91 Nd7 Nd17 35.01(17) . .
O17 Nd7 Nd17 120.3(2) . .
O16 Nd7 Nd17 100.5(2) . .
Nd11 Nd7 Nd17 91.08(2) . .
Nd18 Nd7 Nd17 105.00(3) . .
O103 Nd7 Nd3 109.6(2) . .
O92 Nd7 Nd3 85.0(2) . .
O95 Nd7 Nd3 86.18(19) . .
O97 Nd7 Nd3 118.3(2) . .
O89 Nd7 Nd3 35.9(2) . .
O91 Nd7 Nd3 35.23(19) . .
O17 Nd7 Nd3 164.68(19) . .
O16 Nd7 Nd3 102.08(19) . .
Nd11 Nd7 Nd3 105.36(3) . .
Nd18 Nd7 Nd3 153.60(3) . .
Nd17 Nd7 Nd3 54.15(2) . .
O119 Nd8 O52 87.2(3) . .
O119 Nd8 O53 148.6(3) . .
O52 Nd8 O53 71.7(3) . .
O119 Nd8 O56 136.6(3) . .
O52 Nd8 O56 135.1(3) . .
O53 Nd8 O56 70.9(3) . .
O119 Nd8 O59 86.2(3) . .
O52 Nd8 O59 120.6(3) . .
O53 Nd8 O59 85.2(3) . .
O56 Nd8 O59 79.6(3) . .
O119 Nd8 O61 78.7(3) . .
O52 Nd8 O61 83.1(3) . .
O53 Nd8 O61 119.8(3) . .
O56 Nd8 O61 94.8(3) . .
O59 Nd8 O61 151.4(3) . .
O119 Nd8 O58 75.1(3) . .
O52 Nd8 O58 69.2(3) . .
O53 Nd8 O58 75.8(3) . .
O56 Nd8 O58 122.8(3) . .
O59 Nd8 O58 52.1(3) . .
O61 Nd8 O58 142.4(3) . .
O119 Nd8 O57 85.0(3) . .
O52 Nd8 O57 160.9(3) . .
O53 Nd8 O57 121.8(3) . .
O56 Nd8 O57 51.9(3) . .
O59 Nd8 O57 76.2(3) . .
O61 Nd8 O57 78.3(3) . .
O58 Nd8 O57 125.0(3) . .
O119 Nd8 O60 126.5(3) . .
O52 Nd8 O60 70.0(3) . .
O53 Nd8 O60 68.3(3) . .
O56 Nd8 O60 73.8(3) . .
O59 Nd8 O60 147.2(3) . .
O61 Nd8 O60 51.7(3) . .
O58 Nd8 O60 132.1(3) . .
O57 Nd8 O60 101.1(3) . .
O119 Nd8 C92 81.5(3) . .
O52 Nd8 C92 95.9(4) . .
O53 Nd8 C92 78.1(3) . .
O56 Nd8 C92 99.7(4) . .
O59 Nd8 C92 24.9(3) . .
O61 Nd8 C92 160.2(4) . .
O58 Nd8 C92 27.3(3) . .
O57 Nd8 C92 100.1(4) . .
O60 Nd8 C92 146.1(3) . .
O119 Nd8 C94 110.3(4) . .
O52 Nd8 C94 157.7(4) . .
O53 Nd8 C94 96.6(4) . .
O56 Nd8 C94 26.3(3) . .
O59 Nd8 C94 75.8(4) . .
O61 Nd8 C94 86.8(4) . .
O58 Nd8 C94 127.5(4) . .
O57 Nd8 C94 25.6(3) . .
O60 Nd8 C94 88.1(4) . .
C92 Nd8 C94 100.3(4) . .
O119 Nd8 C88 102.3(4) . .
O52 Nd8 C88 75.5(4) . .
O53 Nd8 C88 94.7(4) . .
O56 Nd8 C88 83.8(4) . .
O59 Nd8 C88 162.5(4) . .
O61 Nd8 C88 25.1(4) . .
O58 Nd8 C88 144.7(4) . .
O57 Nd8 C88 89.1(4) . .
O60 Nd8 C88 26.5(4) . .
C92 Nd8 C88 170.4(4) . .
C94 Nd8 C88 86.9(4) . .
O70 Nd9 O68 117.3(3) . .
O70 Nd9 O66 75.7(3) . .
O68 Nd9 O66 71.3(3) . .
O70 Nd9 O63 148.6(3) . .
O68 Nd9 O63 76.3(3) . .
O66 Nd9 O63 135.0(3) . .
O70 Nd9 O56 78.4(3) . .
O68 Nd9 O56 151.3(3) . .
O66 Nd9 O56 91.5(3) . .
O63 Nd9 O56 103.2(3) . .
O70 Nd9 O11 73.7(3) . .
O68 Nd9 O11 71.1(3) . .
O66 Nd9 O11 111.3(3) . .
O63 Nd9 O11 85.8(3) . .
O56 Nd9 O11 137.5(3) . .
O70 Nd9 O53 137.1(3) . .
O68 Nd9 O53 81.3(3) . .
O66 Nd9 O53 74.9(3) . .
O63 Nd9 O53 70.0(3) . .
O56 Nd9 O53 71.9(3) . .
O11 Nd9 O53 147.0(3) . .
O70 Nd9 O10 75.7(3) . .
O68 Nd9 O10 127.8(3) . .
O66 Nd9 O10 150.9(3) . .
O63 Nd9 O10 74.1(3) . .
O56 Nd9 O10 77.8(3) . .
O11 Nd9 O10 64.8(3) . .
O53 Nd9 O10 125.2(3) . .
O70 Nd9 Nd1 91.8(2) . .
O68 Nd9 Nd1 35.6(2) . .
O66 Nd9 Nd1 86.3(2) . .
O63 Nd9 Nd1 85.0(2) . .
O56 Nd9 Nd1 170.2(2) . .
O11 Nd9 Nd1 36.4(2) . .
O53 Nd9 Nd1 116.56(19) . .
O10 Nd9 Nd1 99.63(19) . .
O70 Nd9 Nd10 97.5(2) . .
O68 Nd9 Nd10 34.2(2) . .
O66 Nd9 Nd10 37.1(2) . .
O63 Nd9 Nd10 106.1(2) . .
O56 Nd9 Nd10 125.5(2) . .
O11 Nd9 Nd10 89.77(19) . .
O53 Nd9 Nd10 76.47(19) . .
O10 Nd9 Nd10 154.56(19) . .
Nd1 Nd9 Nd10 55.60(2) . .
O70 Nd9 Nd8 110.3(2) . .
O68 Nd9 Nd8 117.1(2) . .
O66 Nd9 Nd8 83.9(2) . .
O63 Nd9 Nd8 84.0(2) . .
O56 Nd9 Nd8 36.0(2) . .
O11 Nd9 Nd8 164.66(19) . .
O53 Nd9 Nd8 36.09(18) . .
O10 Nd9 Nd8 101.28(19) . .
Nd1 Nd9 Nd8 152.63(3) . .
Nd10 Nd9 Nd8 104.04(3) . .
O70 Nd9 Nd19 163.7(2) . .
O68 Nd9 Nd19 77.8(2) . .
O66 Nd9 Nd19 105.5(2) . .
O63 Nd9 Nd19 36.2(2) . .
O56 Nd9 Nd19 85.3(2) . .
O11 Nd9 Nd19 119.52(19) . .
O53 Nd9 Nd19 33.85(19) . .
O10 Nd9 Nd19 100.56(19) . .
Nd1 Nd9 Nd19 104.47(3) . .
Nd10 Nd9 Nd19 92.24(3) . .
Nd8 Nd9 Nd19 54.32(2) . .
O64 Nd10 O68 89.2(3) . .
O64 Nd10 O79 150.1(3) . .
O68 Nd10 O79 70.7(3) . .
O64 Nd10 O73 76.6(3) . .
O68 Nd10 O73 82.4(3) . .
O79 Nd10 O73 120.4(3) . .
O64 Nd10 O67 86.5(3) . .
O68 Nd10 O67 121.3(3) . .
O79 Nd10 O67 85.6(3) . .
O73 Nd10 O67 151.0(3) . .
O64 Nd10 O66 75.7(3) . .
O68 Nd10 O66 69.0(3) . .
O79 Nd10 O66 76.5(3) . .
O73 Nd10 O66 139.9(3) . .
O67 Nd10 O66 53.2(3) . .
O64 Nd10 O77 84.4(3) . .
O68 Nd10 O77 161.6(3) . .
O79 Nd10 O77 121.1(3) . .
O73 Nd10 O77 79.4(3) . .
O67 Nd10 O77 75.6(3) . .
O66 Nd10 O77 125.4(3) . .
O64 Nd10 O78 136.3(3) . .
O68 Nd10 O78 133.5(3) . .
O79 Nd10 O78 69.6(3) . .
O73 Nd10 O78 97.7(3) . .
O67 Nd10 O78 78.5(3) . .
O66 Nd10 O78 122.4(3) . .
O77 Nd10 O78 52.3(3) . .
O64 Nd10 O74 126.0(3) . .
O68 Nd10 O74 69.5(3) . .
O79 Nd10 O74 68.2(3) . .
O73 Nd10 O74 52.5(3) . .
O67 Nd10 O74 147.1(3) . .
O66 Nd10 O74 132.2(3) . .
O77 Nd10 O74 100.6(3) . .
O78 Nd10 O74 74.1(3) . .
O64 Nd10 C98 82.6(4) . .
O68 Nd10 C98 95.6(4) . .
O79 Nd10 C98 77.8(3) . .
O73 Nd10 C98 159.1(4) . .
O67 Nd10 C98 25.8(3) . .
O66 Nd10 C98 27.6(3) . .
O77 Nd10 C98 100.6(4) . .
O78 Nd10 C98 98.8(4) . .
O74 Nd10 C98 145.8(4) . .
O64 Nd10 C100 102.1(4) . .
O68 Nd10 C100 74.4(4) . .
O79 Nd10 C100 93.7(4) . .
O73 Nd10 C100 26.9(4) . .
O67 Nd10 C100 162.6(4) . .
O66 Nd10 C100 143.4(4) . .
O77 Nd10 C100 90.1(4) . .
O78 Nd10 C100 85.0(4) . .
O74 Nd10 C100 25.6(4) . .
C98 Nd10 C100 168.8(4) . .
O64 Nd10 C102 110.0(4) . .
O68 Nd10 C102 157.4(4) . .
O79 Nd10 C102 95.2(4) . .
O73 Nd10 C102 90.4(4) . .
O67 Nd10 C102 73.3(4) . .
O66 Nd10 C102 126.1(4) . .
O77 Nd10 C102 26.0(3) . .
O78 Nd10 C102 26.4(3) . .
O74 Nd10 C102 89.1(4) . .
C98 Nd10 C102 98.6(4) . .
C100 Nd10 C102 89.5(4) . .
O87 Nd11 O97 89.5(3) . .
O87 Nd11 O105 148.8(3) . .
O97 Nd11 O105 71.3(3) . .
O87 Nd11 O94 84.1(3) . .
O97 Nd11 O94 121.2(3) . .
O105 Nd11 O94 85.2(3) . .
O87 Nd11 O100 135.9(3) . .
O97 Nd11 O100 134.3(3) . .
O105 Nd11 O100 68.9(3) . .
O94 Nd11 O100 77.0(3) . .
O87 Nd11 O95 75.5(3) . .
O97 Nd11 O95 69.1(3) . .
O105 Nd11 O95 74.7(3) . .
O94 Nd11 O95 52.7(3) . .
O100 Nd11 O95 119.3(3) . .
O87 Nd11 O96 85.3(3) . .
O97 Nd11 O96 159.6(3) . .
O105 Nd11 O96 120.9(3) . .
O94 Nd11 O96 77.9(3) . .
O100 Nd11 O96 52.1(3) . .
O95 Nd11 O96 128.0(3) . .
O87 Nd11 O99 129.1(3) . .
O97 Nd11 O99 70.8(3) . .
O105 Nd11 O99 68.5(3) . .
O94 Nd11 O99 146.4(3) . .
O100 Nd11 O99 74.3(3) . .
O95 Nd11 O99 132.1(3) . .
O96 Nd11 O99 97.4(3) . .
O87 Nd11 O98 78.9(3) . .
O97 Nd11 O98 81.2(3) . .
O105 Nd11 O98 120.3(3) . .
O94 Nd11 O98 151.8(3) . .
O100 Nd11 O98 100.1(3) . .
O95 Nd11 O98 140.5(3) . .
O96 Nd11 O98 78.4(3) . .
O99 Nd11 O98 52.5(3) . .
O87 Nd11 C126 110.0(3) . .
O97 Nd11 C126 157.4(3) . .
O105 Nd11 C126 94.8(3) . .
O94 Nd11 C126 73.5(3) . .
O100 Nd11 C126 26.3(3) . .
O95 Nd11 C126 125.5(3) . .
O96 Nd11 C126 26.1(3) . .
O99 Nd11 C126 87.7(3) . .
O98 Nd11 C126 91.4(4) . .
O87 Nd11 C124 102.8(4) . .
O97 Nd11 C124 74.7(3) . .
O105 Nd11 C124 95.8(4) . .
O94 Nd11 C124 163.1(3) . .
O100 Nd11 C124 87.6(3) . .
O95 Nd11 C124 143.7(3) . .
O96 Nd11 C124 87.2(4) . .
O99 Nd11 C124 27.7(3) . .
O98 Nd11 C124 24.9(3) . .
C126 Nd11 C124 89.6(4) . .
O87 Nd11 C122 80.2(3) . .
O97 Nd11 C122 95.4(4) . .
O105 Nd11 C122 77.4(3) . .
O94 Nd11 C122 25.9(3) . .
O100 Nd11 C122 97.2(3) . .
O95 Nd11 C122 26.9(3) . .
O96 Nd11 C122 103.1(4) . .
O99 Nd11 C122 145.7(3) . .
O98 Nd11 C122 158.8(3) . .
C126 Nd11 C122 98.8(4) . .
C124 Nd11 C122 169.5(4) . .
O114 Nd12 O112 74.5(3) . .
O114 Nd12 O107 149.2(3) . .
O112 Nd12 O107 135.1(3) . .
O114 Nd12 O100 81.0(3) . .
O112 Nd12 O100 94.9(3) . .
O107 Nd12 O100 100.9(3) . .
O114 Nd12 O106 115.6(3) . .
O112 Nd12 O106 72.0(3) . .
O107 Nd12 O106 75.6(3) . .
O100 Nd12 O106 153.8(3) . .
O114 Nd12 O20 72.8(3) . .
O112 Nd12 O20 110.7(3) . .
O107 Nd12 O20 85.8(3) . .
O100 Nd12 O20 136.0(3) . .
O106 Nd12 O20 70.2(3) . .
O114 Nd12 O105 136.8(3) . .
O112 Nd12 O105 76.0(3) . .
O107 Nd12 O105 70.3(3) . .
O100 Nd12 O105 70.8(3) . .
O106 Nd12 O105 83.8(3) . .
O20 Nd12 O105 148.4(3) . .
O114 Nd12 O19 78.1(3) . .
O112 Nd12 O19 152.3(3) . .
O107 Nd12 O19 72.5(3) . .
O100 Nd12 O19 76.9(3) . .
O106 Nd12 O19 124.7(3) . .
O20 Nd12 O19 63.6(3) . .
O105 Nd12 O19 123.9(3) . .
O114 Nd12 Nd21 96.3(2) . .
O112 Nd12 Nd21 37.2(2) . .
O107 Nd12 Nd21 105.7(2) . .
O100 Nd12 Nd21 128.7(2) . .
O106 Nd12 Nd21 34.8(2) . .
O20 Nd12 Nd21 89.4(2) . .
O105 Nd12 Nd21 78.1(2) . .
O19 Nd12 Nd21 153.0(2) . .
O114 Nd12 Nd14 89.8(2) . .
O112 Nd12 Nd14 86.2(2) . .
O107 Nd12 Nd14 85.0(2) . .
O100 Nd12 Nd14 170.01(19) . .
O106 Nd12 Nd14 35.51(18) . .
O20 Nd12 Nd14 35.7(2) . .
O105 Nd12 Nd14 119.0(2) . .
O19 Nd12 Nd14 97.5(2) . .
Nd21 Nd12 Nd14 55.83(2) . .
O114 Nd12 Nd11 111.7(2) . .
O112 Nd12 Nd11 86.33(19) . .
O107 Nd12 Nd11 83.0(2) . .
O100 Nd12 Nd11 35.56(19) . .
O106 Nd12 Nd11 119.03(18) . .
O20 Nd12 Nd11 162.8(2) . .
O105 Nd12 Nd11 35.32(19) . .
O19 Nd12 Nd11 100.5(2) . .
Nd21 Nd12 Nd11 106.07(3) . .
Nd14 Nd12 Nd11 154.32(2) . .
O114 Nd12 Nd18 165.1(2) . .
O112 Nd12 Nd18 104.92(19) . .
O107 Nd12 Nd18 37.07(19) . .
O100 Nd12 Nd18 84.26(19) . .
O106 Nd12 Nd18 77.58(19) . .
O20 Nd12 Nd18 120.2(2) . .
O105 Nd12 Nd18 33.20(19) . .
O19 Nd12 Nd18 100.6(2) . .
Nd21 Nd12 Nd18 91.40(3) . .
Nd14 Nd12 Nd18 105.06(3) . .
Nd11 Nd12 Nd18 53.65(2) . .
O39 Nd13 O37 75.9(3) . .
O39 Nd13 O22 146.4(3) . .
O37 Nd13 O22 136.5(3) . .
O39 Nd13 O28 118.0(3) . .
O37 Nd13 O28 71.9(3) . .
O22 Nd13 O28 75.4(3) . .
O39 Nd13 O24 77.7(3) . .
O37 Nd13 O24 91.6(3) . .
O22 Nd13 O24 104.8(3) . .
O28 Nd13 O24 151.9(3) . .
O39 Nd13 O2 73.3(3) . .
O37 Nd13 O2 110.7(3) . .
O22 Nd13 O2 84.0(3) . .
O28 Nd13 O2 70.8(3) . .
O24 Nd13 O2 137.2(3) . .
O39 Nd13 O23 138.3(3) . .
O37 Nd13 O23 76.2(3) . .
O22 Nd13 O23 71.0(3) . .
O28 Nd13 O23 81.1(3) . .
O24 Nd13 O23 72.8(3) . .
O2 Nd13 O23 146.4(3) . .
O39 Nd13 O1 73.2(3) . .
O37 Nd13 O1 148.5(3) . .
O22 Nd13 O1 75.0(3) . .
O28 Nd13 O1 129.0(3) . .
O24 Nd13 O1 76.3(3) . .
O2 Nd13 O1 65.6(3) . .
O23 Nd13 O1 125.3(3) . .
O39 Nd13 Nd5 98.0(2) . .
O37 Nd13 Nd5 37.4(2) . .
O22 Nd13 Nd5 106.3(2) . .
O28 Nd13 Nd5 34.6(2) . .
O24 Nd13 Nd5 125.9(2) . .
O2 Nd13 Nd5 89.2(2) . .
O23 Nd13 Nd5 77.13(19) . .
O1 Nd13 Nd5 154.69(19) . .
O39 Nd13 Nd21 111.3(2) . 3_565
O37 Nd13 Nd21 85.1(2) . 3_565
O22 Nd13 Nd21 84.8(2) . 3_565
O28 Nd13 Nd21 116.89(19) . 3_565
O24 Nd13 Nd21 37.0(2) . 3_565
O2 Nd13 Nd21 164.2(2) . 3_565
O23 Nd13 Nd21 35.9(2) . 3_565
O1 Nd13 Nd21 100.56(19) . 3_565
Nd5 Nd13 Nd21 104.73(2) . 3_565
O39 Nd13 Nd4 93.0(2) . .
O37 Nd13 Nd4 86.5(2) . .
O22 Nd13 Nd4 82.6(2) . .
O28 Nd13 Nd4 34.82(19) . .
O24 Nd13 Nd4 170.7(2) . .
O2 Nd13 Nd4 36.7(2) . .
O23 Nd13 Nd4 115.5(2) . .
O1 Nd13 Nd4 100.8(2) . .
Nd5 Nd13 Nd4 55.245(16) . .
Nd21 Nd13 Nd4 151.43(3) 3_565 .
O39 Nd13 Nd14 164.3(2) . 3_565
O37 Nd13 Nd14 107.2(2) . 3_565
O22 Nd13 Nd14 36.6(2) . 3_565
O28 Nd13 Nd14 77.1(2) . 3_565
O24 Nd13 Nd14 86.8(2) . 3_565
O2 Nd13 Nd14 118.2(2) . 3_565
O23 Nd13 Nd14 34.5(2) . 3_565
O1 Nd13 Nd14 101.0(2) . 3_565
Nd5 Nd13 Nd14 92.95(2) . 3_565
Nd21 Nd13 Nd14 54.62(3) 3_565 3_565
Nd4 Nd13 Nd14 102.52(3) . 3_565
O21 Nd14 O20 71.9(3) . .
O21 Nd14 O106 136.2(3) . .
O20 Nd14 O106 70.0(3) . .
O21 Nd14 O110 136.3(3) . .
O20 Nd14 O110 138.0(3) . .
O106 Nd14 O110 69.8(3) . .
O21 Nd14 O23 86.1(3) . 3_565
O20 Nd14 O23 85.6(3) . 3_565
O106 Nd14 O23 70.3(3) . 3_565
O110 Nd14 O23 70.1(3) . 3_565
O21 Nd14 O116 133.5(4) . .
O20 Nd14 O116 100.1(3) . .
O106 Nd14 O116 74.5(3) . .
O110 Nd14 O116 80.3(4) . .
O23 Nd14 O116 139.9(4) 3_565 .
O21 Nd14 O115 81.1(3) . .
O20 Nd14 O115 142.0(3) . .
O106 Nd14 O115 142.6(3) . .
O110 Nd14 O115 79.8(3) . .
O23 Nd14 O115 119.3(3) 3_565 .
O116 Nd14 O115 79.5(3) . .
O21 Nd14 O117 74.4(5) . .
O20 Nd14 O117 73.8(4) . .
O106 Nd14 O117 113.7(4) . .
O110 Nd14 O117 134.8(5) . .
O23 Nd14 O117 155.1(4) 3_565 .
O116 Nd14 O117 59.7(5) . .
O115 Nd14 O117 73.5(4) . .
O21 Nd14 O22 69.6(3) . 3_565
O20 Nd14 O22 134.1(3) . 3_565
O106 Nd14 O22 127.9(3) . 3_565
O110 Nd14 O22 67.6(3) . 3_565
O23 Nd14 O22 68.0(3) 3_565 3_565
O116 Nd14 O22 124.5(3) . 3_565
O115 Nd14 O22 51.9(3) . 3_565
O117 Nd14 O22 117.4(4) . 3_565
O21 Nd14 C136 104.2(7) . .
O20 Nd14 C136 88.1(6) . .
O106 Nd14 C136 95.3(5) . .
O110 Nd14 C136 107.0(7) . .
O23 Nd14 C136 165.6(5) 3_565 .
O116 Nd14 C136 29.5(6) . .
O115 Nd14 C136 72.9(5) . .
O117 Nd14 C136 30.3(6) . .
O22 Nd14 C136 124.8(5) 3_565 .
O21 Nd14 C138 74.9(4) . .
O20 Nd14 C138 146.8(3) . .
O106 Nd14 C138 140.3(3) . .
O110 Nd14 C138 70.6(4) . .
O23 Nd14 C138 93.2(3) 3_565 .
O116 Nd14 C138 102.0(4) . .
O115 Nd14 C138 26.3(3) . .
O117 Nd14 C138 96.5(4) . .
O22 Nd14 C138 25.7(3) 3_565 .
C136 Nd14 C138 99.2(5) . .
O21 Nd14 Nd21 127.1(2) . .
O20 Nd14 Nd21 95.56(19) . .
O106 Nd14 Nd21 39.7(2) . .
O110 Nd14 Nd21 44.0(2) . .
O23 Nd14 Nd21 41.04(19) 3_565 .
O116 Nd14 Nd21 98.9(3) . .
O115 Nd14 Nd21 122.2(2) . .
O117 Nd14 Nd21 152.6(4) . .
O22 Nd14 Nd21 88.3(2) 3_565 .
C136 Nd14 Nd21 127.2(6) . .
C138 Nd14 Nd21 105.1(3) . .
O6 Nd15 O49 136.0(4) . .
O6 Nd15 O45 88.7(3) . .
O49 Nd15 O45 69.9(3) . .
O6 Nd15 O5 72.6(3) . .
O49 Nd15 O5 137.7(3) . .
O45 Nd15 O5 83.6(3) . .
O6 Nd15 O43 134.3(4) . .
O49 Nd15 O43 76.1(4) . .
O45 Nd15 O43 137.0(3) . .
O5 Nd15 O43 106.1(3) . .
O6 Nd15 O40 137.8(3) . .
O49 Nd15 O40 72.0(3) . .
O45 Nd15 O40 71.4(3) . .
O5 Nd15 O40 68.6(3) . .
O43 Nd15 O40 73.7(3) . .
O6 Nd15 O44 83.6(4) . .
O49 Nd15 O44 127.7(4) . .
O45 Nd15 O44 159.5(4) . .
O5 Nd15 O44 76.0(3) . .
O43 Nd15 O44 53.3(4) . .
O40 Nd15 O44 102.2(3) . .
O6 Nd15 O46 77.1(3) . .
O49 Nd15 O46 81.3(4) . .
O45 Nd15 O46 120.1(3) . .
O5 Nd15 O46 140.9(3) . .
O43 Nd15 O46 78.4(3) . .
O40 Nd15 O46 145.1(3) . .
O44 Nd15 O46 76.6(4) . .
O6 Nd15 O47 68.5(3) . .
O49 Nd15 O47 67.9(3) . .
O45 Nd15 O47 68.3(3) . .
O5 Nd15 O47 131.7(3) . .
O43 Nd15 O47 121.4(3) . .
O40 Nd15 O47 130.4(3) . .
O44 Nd15 O47 125.1(3) . .
O46 Nd15 O47 52.2(3) . .
O6 Nd15 C72 111.0(5) . .
O49 Nd15 C72 100.0(5) . .
O45 Nd15 C72 157.8(5) . .
O5 Nd15 C72 92.5(5) . .
O43 Nd15 C72 24.7(4) . .
O40 Nd15 C72 86.8(5) . .
O44 Nd15 C72 28.7(5) . .
O46 Nd15 C72 75.9(5) . .
O47 Nd15 C72 127.5(4) . .
O6 Nd15 C82 71.0(4) . .
O49 Nd15 C82 72.9(4) . .
O45 Nd15 C82 94.3(4) . .
O5 Nd15 C82 143.5(4) . .
O43 Nd15 C82 100.1(4) . .
O40 Nd15 C82 144.8(4) . .
O44 Nd15 C82 101.0(4) . .
O46 Nd15 C82 26.0(4) . .
O47 Nd15 C82 26.2(3) . .
C72 Nd15 C82 101.6(5) . .
O6 Nd15 Nd20 130.1(2) . .
O49 Nd15 Nd20 44.0(2) . .
O45 Nd15 Nd20 41.4(2) . .
O5 Nd15 Nd20 94.66(18) . .
O43 Nd15 Nd20 95.6(3) . .
O40 Nd15 Nd20 41.14(19) . .
O44 Nd15 Nd20 141.2(3) . .
O46 Nd15 Nd20 123.9(3) . .
O47 Nd15 Nd20 89.3(2) . .
C72 Nd15 Nd20 117.7(5) . .
C82 Nd15 Nd20 107.7(4) . .
O65 Nd16 O58 76.4(3) . .
O65 Nd16 O51 78.0(3) . .
O58 Nd16 O51 92.5(3) . .
O65 Nd16 O47 147.2(3) . .
O58 Nd16 O47 135.8(3) . .
O51 Nd16 O47 102.1(3) . .
O65 Nd16 O52 119.3(3) . .
O58 Nd16 O52 71.8(3) . .
O51 Nd16 O52 151.3(3) . .
O47 Nd16 O52 75.9(3) . .
O65 Nd16 O8 74.1(3) . .
O58 Nd16 O8 109.8(3) . .
O51 Nd16 O8 138.4(3) . .
O47 Nd16 O8 86.0(3) . .
O52 Nd16 O8 70.3(3) . .
O65 Nd16 O45 136.7(3) . .
O58 Nd16 O45 75.9(3) . .
O51 Nd16 O45 70.7(3) . .
O47 Nd16 O45 70.4(3) . .
O52 Nd16 O45 81.9(3) . .
O8 Nd16 O45 147.4(3) . .
O65 Nd16 O7 74.5(4) . .
O58 Nd16 O7 150.7(3) . .
O51 Nd16 O7 78.2(3) . .
O47 Nd16 O7 73.5(4) . .
O52 Nd16 O7 126.7(3) . .
O8 Nd16 O7 65.0(3) . .
O45 Nd16 O7 125.1(3) . .
O65 Nd16 Nd8 99.1(2) . .
O58 Nd16 Nd8 37.1(2) . .
O51 Nd16 Nd8 126.1(2) . .
O47 Nd16 Nd8 106.4(3) . .
O52 Nd16 Nd8 34.8(2) . .
O8 Nd16 Nd8 88.7(2) . .
O45 Nd16 Nd8 77.3(2) . .
O7 Nd16 Nd8 153.7(2) . .
O65 Nd16 Nd19 92.7(2) . .
O58 Nd16 Nd19 85.4(2) . .
O51 Nd16 Nd19 170.7(2) . .
O47 Nd16 Nd19 85.5(2) . .
O52 Nd16 Nd19 35.6(2) . .
O8 Nd16 Nd19 35.8(2) . .
O45 Nd16 Nd19 117.3(2) . .
O7 Nd16 Nd19 99.2(2) . .
Nd8 Nd16 Nd19 55.08(2) . .
O65 Nd16 Nd20 110.1(2) . .
O58 Nd16 Nd20 84.9(2) . .
O51 Nd16 Nd20 35.9(2) . .
O47 Nd16 Nd20 83.5(2) . .
O52 Nd16 Nd20 116.7(2) . .
O8 Nd16 Nd20 165.3(2) . .
O45 Nd16 Nd20 34.9(2) . .
O7 Nd16 Nd20 101.9(2) . .
Nd8 Nd16 Nd20 104.21(2) . .
Nd19 Nd16 Nd20 152.27(3) . .
O65 Nd16 Nd15 162.7(2) . .
O58 Nd16 Nd15 106.2(2) . .
O51 Nd16 Nd15 84.8(2) . .
O47 Nd16 Nd15 36.3(2) . .
O52 Nd16 Nd15 77.1(2) . .
O8 Nd16 Nd15 119.5(2) . .
O45 Nd16 Nd15 34.12(19) . .
O7 Nd16 Nd15 100.7(3) . .
Nd8 Nd16 Nd15 92.24(2) . .
Nd19 Nd16 Nd15 104.52(3) . .
Nd20 Nd16 Nd15 53.99(2) . .
O91 Nd17 O15 90.8(3) . .
O91 Nd17 O90 70.6(3) . .
O15 Nd17 O90 137.7(3) . .
O91 Nd17 O83 136.2(3) . .
O15 Nd17 O83 133.0(3) . .
O90 Nd17 O83 75.0(3) . .
O91 Nd17 O81 68.8(3) . .
O15 Nd17 O81 136.6(3) . .
O90 Nd17 O81 72.5(3) . .
O83 Nd17 O81 75.6(3) . .
O91 Nd17 O82 157.8(3) . .
O15 Nd17 O82 81.8(3) . .
O90 Nd17 O82 101.1(3) . .
O83 Nd17 O82 55.1(3) . .
O81 Nd17 O82 129.6(3) . .
O91 Nd17 O14 83.0(3) . .
O15 Nd17 O14 71.6(3) . .
O90 Nd17 O14 68.6(3) . .
O83 Nd17 O14 108.9(3) . .
O81 Nd17 O14 137.7(3) . .
O82 Nd17 O14 74.9(3) . .
O91 Nd17 O93 120.6(3) . .
O15 Nd17 O93 78.5(3) . .
O90 Nd17 O93 143.8(3) . .
O83 Nd17 O93 75.6(3) . .
O81 Nd17 O93 80.1(3) . .
O82 Nd17 O93 78.5(3) . .
O14 Nd17 O93 142.2(3) . .
O91 Nd17 O92 69.5(3) . .
O15 Nd17 O92 69.1(3) . .
O90 Nd17 O92 131.3(3) . .
O83 Nd17 O92 119.3(3) . .
O81 Nd17 O92 68.0(3) . .
O82 Nd17 O92 125.8(3) . .
O14 Nd17 O92 130.8(3) . .
O93 Nd17 O92 52.0(3) . .
O91 Nd17 C114 156.4(4) . .
O15 Nd17 C114 108.6(4) . .
O90 Nd17 C114 85.9(4) . .
O83 Nd17 C114 27.5(4) . .
O81 Nd17 C114 103.0(4) . .
O82 Nd17 C114 27.7(4) . .
O14 Nd17 C114 90.4(4) . .
O93 Nd17 C114 77.6(4) . .
O92 Nd17 C114 129.4(4) . .
O91 Nd17 C120 94.8(4) . .
O15 Nd17 C120 72.4(4) . .
O90 Nd17 C120 144.3(4) . .
O83 Nd17 C120 97.6(4) . .
O81 Nd17 C120 71.8(4) . .
O82 Nd17 C120 102.7(4) . .
O14 Nd17 C120 143.8(4) . .
O93 Nd17 C120 26.2(3) . .
O92 Nd17 C120 25.9(3) . .
C114 Nd17 C120 103.6(4) . .
O91 Nd17 Nd3 42.34(18) . .
O15 Nd17 Nd3 133.1(2) . .
O90 Nd17 Nd3 40.13(19) . .
O83 Nd17 Nd3 94.0(2) . .
O81 Nd17 Nd3 43.3(2) . .
O82 Nd17 Nd3 139.1(3) . .
O14 Nd17 Nd3 94.7(2) . .
O93 Nd17 Nd3 122.8(2) . .
O92 Nd17 Nd3 91.2(2) . .
C114 Nd17 Nd3 116.4(3) . .
C120 Nd17 Nd3 107.8(3) . .
O18 Nd18 O105 87.8(3) . .
O18 Nd18 O101 132.5(4) . .
O105 Nd18 O101 139.5(3) . .
O18 Nd18 O99 137.4(3) . .
O105 Nd18 O99 70.8(3) . .
O101 Nd18 O99 78.3(3) . .
O18 Nd18 O17 71.7(3) . .
O105 Nd18 O17 84.8(3) . .
O101 Nd18 O17 102.5(3) . .
O99 Nd18 O17 138.4(3) . .
O18 Nd18 O97 136.4(3) . .
O105 Nd18 O97 70.8(3) . .
O101 Nd18 O97 74.9(3) . .
O99 Nd18 O97 71.4(3) . .
O17 Nd18 O97 68.9(3) . .
O18 Nd18 O108 79.9(3) . .
O105 Nd18 O108 118.4(3) . .
O101 Nd18 O108 79.2(3) . .
O99 Nd18 O108 78.9(3) . .
O17 Nd18 O108 142.6(3) . .
O97 Nd18 O108 143.7(3) . .
O18 Nd18 O102 79.6(4) . .
O105 Nd18 O102 160.0(3) . .
O101 Nd18 O102 53.9(4) . .
O99 Nd18 O102 128.6(4) . .
O17 Nd18 O102 76.5(3) . .
O97 Nd18 O102 108.1(3) . .
O108 Nd18 O102 74.9(3) . .
O18 Nd18 O107 69.9(3) . .
O105 Nd18 O107 67.2(3) . .
O101 Nd18 O107 123.8(3) . .
O99 Nd18 O107 67.9(3) . .
O17 Nd18 O107 132.6(3) . .
O97 Nd18 O107 128.7(3) . .
O108 Nd18 O107 51.8(3) . .
O102 Nd18 O107 121.4(3) . .
O18 Nd18 C132 105.4(5) . .
O105 Nd18 C132 164.3(5) . .
O101 Nd18 C132 27.4(4) . .
O99 Nd18 C132 103.2(5) . .
O17 Nd18 C132 91.2(4) . .
O97 Nd18 C132 93.5(5) . .
O108 Nd18 C132 73.2(4) . .
O102 Nd18 C132 26.7(4) . .
O107 Nd18 C132 125.0(4) . .
O18 Nd18 C134 72.3(3) . .
O105 Nd18 C134 93.6(3) . .
O101 Nd18 C134 101.8(4) . .
O99 Nd18 C134 72.7(4) . .
O17 Nd18 C134 144.0(3) . .
O97 Nd18 C134 143.9(3) . .
O108 Nd18 C134 25.3(3) . .
O102 Nd18 C134 97.3(4) . .
O107 Nd18 C134 26.5(3) . .
C132 Nd18 C134 98.5(5) . .
O18 Nd18 Nd11 129.9(2) . .
O105 Nd18 Nd11 42.18(19) . .
O101 Nd18 Nd11 97.3(3) . .
O99 Nd18 Nd11 43.9(2) . .
O17 Nd18 Nd11 95.8(2) . .
O97 Nd18 Nd11 40.32(17) . .
O108 Nd18 Nd11 121.3(2) . .
O102 Nd18 Nd11 146.1(3) . .
O107 Nd18 Nd11 88.35(19) . .
C132 Nd18 Nd11 123.6(5) . .
C134 Nd18 Nd11 107.0(3) . .
O53 Nd19 O9 86.9(3) . .
O53 Nd19 O60 70.8(3) . .
O9 Nd19 O60 137.7(3) . .
O53 Nd19 O8 84.9(3) . .
O9 Nd19 O8 70.6(3) . .
O60 Nd19 O8 138.6(3) . .
O53 Nd19 O55 138.5(3) . .
O9 Nd19 O55 134.4(3) . .
O60 Nd19 O55 76.8(4) . .
O8 Nd19 O55 103.8(3) . .
O53 Nd19 O52 71.4(3) . .
O9 Nd19 O52 135.5(3) . .
O60 Nd19 O52 71.4(3) . .
O8 Nd19 O52 69.1(3) . .
O55 Nd19 O52 74.1(3) . .
O53 Nd19 O62 119.7(3) . .
O9 Nd19 O62 80.0(3) . .
O60 Nd19 O62 80.7(3) . .
O8 Nd19 O62 140.7(3) . .
O55 Nd19 O62 78.5(3) . .
O52 Nd19 O62 144.5(3) . .
O53 Nd19 O54 159.5(4) . .
O9 Nd19 O54 81.3(4) . .
O60 Nd19 O54 128.5(4) . .
O8 Nd19 O54 75.3(4) . .
O55 Nd19 O54 54.4(4) . .
O52 Nd19 O54 105.8(4) . .
O62 Nd19 O54 74.9(4) . .
O53 Nd19 O63 67.8(3) . .
O9 Nd19 O63 70.5(3) . .
O60 Nd19 O63 67.9(3) . .
O8 Nd19 O63 133.0(3) . .
O55 Nd19 O63 122.1(3) . .
O52 Nd19 O63 129.5(3) . .
O62 Nd19 O63 52.2(3) . .
O54 Nd19 O63 122.7(3) . .
O53 Nd19 C86 162.6(5) . .
O9 Nd19 C86 108.1(5) . .
O60 Nd19 C86 101.5(5) . .
O8 Nd19 C86 91.9(5) . .
O55 Nd19 C86 26.7(5) . .
O52 Nd19 C86 91.5(5) . .
O62 Nd19 C86 72.7(5) . .
O54 Nd19 C86 27.9(5) . .
O63 Nd19 C86 124.7(4) . .
O53 Nd19 C96 95.1(3) . .
O9 Nd19 C96 74.1(4) . .
O60 Nd19 C96 72.7(4) . .
O8 Nd19 C96 144.6(3) . .
O55 Nd19 C96 99.4(4) . .
O52 Nd19 C96 144.1(4) . .
O62 Nd19 C96 24.7(3) . .
O54 Nd19 C96 97.8(4) . .
O63 Nd19 C96 27.5(3) . .
C86 Nd19 C96 97.3(5) . .
O53 Nd19 Nd8 41.76(18) . .
O9 Nd19 Nd8 128.5(2) . .
O60 Nd19 Nd8 44.3(2) . .
O8 Nd19 Nd8 95.6(2) . .
O55 Nd19 Nd8 96.7(3) . .
O52 Nd19 Nd8 40.7(2) . .
O62 Nd19 Nd8 123.4(3) . .
O54 Nd19 Nd8 144.6(3) . .
O63 Nd19 Nd8 88.7(2) . .
C86 Nd19 Nd8 122.1(5) . .
C96 Nd19 Nd8 107.9(3) . .
O38 Nd20 O40 85.8(3) . .
O38 Nd20 O45 148.6(3) . .
O40 Nd20 O45 72.1(3) . .
O38 Nd20 O42 86.7(3) . .
O40 Nd20 O42 121.2(3) . .
O45 Nd20 O42 86.2(3) . .
O38 Nd20 O48 77.4(3) . .
O40 Nd20 O48 81.9(3) . .
O45 Nd20 O48 119.6(3) . .
O42 Nd20 O48 151.1(4) . .
O38 Nd20 O51 139.0(3) . .
O40 Nd20 O51 134.1(3) . .
O45 Nd20 O51 69.1(3) . .
O42 Nd20 O51 79.8(3) . .
O48 Nd20 O51 96.6(3) . .
O38 Nd20 O41 74.5(3) . .
O40 Nd20 O41 69.1(3) . .
O45 Nd20 O41 76.9(3) . .
O42 Nd20 O41 52.7(3) . .
O48 Nd20 O41 140.6(3) . .
O51 Nd20 O41 122.7(3) . .
O38 Nd20 O50 86.6(3) . .
O40 Nd20 O50 160.0(3) . .
O45 Nd20 O50 121.2(3) . .
O42 Nd20 O50 76.7(4) . .
O48 Nd20 O50 78.4(4) . .
O51 Nd20 O50 52.7(3) . .
O41 Nd20 O50 126.1(3) . .
O38 Nd20 O49 126.0(3) . .
O40 Nd20 O49 70.3(3) . .
O45 Nd20 O49 67.5(3) . .
O42 Nd20 O49 147.2(3) . .
O48 Nd20 O49 52.4(3) . .
O51 Nd20 O49 72.9(3) . .
O41 Nd20 O49 132.3(3) . .
O50 Nd20 O49 99.8(4) . .
O38 Nd20 C84 112.8(5) . .
O40 Nd20 C84 156.6(4) . .
O45 Nd20 C84 94.9(4) . .
O42 Nd20 C84 75.8(4) . .
O48 Nd20 C84 88.3(4) . .
O51 Nd20 C84 26.3(4) . .
O41 Nd20 C84 128.0(4) . .
O50 Nd20 C84 26.5(4) . .
O49 Nd20 C84 86.9(4) . .
O38 Nd20 C78 81.1(3) . .
O40 Nd20 C78 95.6(3) . .
O45 Nd20 C78 79.3(3) . .
O42 Nd20 C78 25.8(3) . .
O48 Nd20 C78 158.4(4) . .
O51 Nd20 C78 100.3(4) . .
O41 Nd20 C78 27.0(3) . .
O50 Nd20 C78 101.5(4) . .
O49 Nd20 C78 146.4(3) . .
C84 Nd20 C78 101.1(4) . .
O38 Nd20 C76 102.9(4) . .
O40 Nd20 C76 76.6(4) . .
O45 Nd20 C76 93.5(4) . .
O42 Nd20 C76 160.7(4) . .
O48 Nd20 C76 26.6(4) . .
O51 Nd20 C76 82.2(4) . .
O41 Nd20 C76 145.7(4) . .
O50 Nd20 C76 87.1(5) . .
O49 Nd20 C76 26.0(4) . .
C84 Nd20 C76 85.1(5) . .
C78 Nd20 C76 170.8(4) . .
O104 Nd21 O106 89.1(3) . .
O104 Nd21 O23 148.5(3) . 3_565
O106 Nd21 O23 71.5(3) . 3_565
O104 Nd21 O112 74.3(3) . .
O106 Nd21 O112 70.1(3) . .
O23 Nd21 O112 75.8(3) 3_565 .
O104 Nd21 O113 85.9(3) . .
O106 Nd21 O113 121.7(3) . .
O23 Nd21 O113 83.8(3) 3_565 .
O112 Nd21 O113 52.6(3) . .
O104 Nd21 O24 134.8(3) . 3_565
O106 Nd21 O24 134.9(3) . 3_565
O23 Nd21 O24 71.8(3) 3_565 3_565
O112 Nd21 O24 123.7(3) . 3_565
O113 Nd21 O24 78.9(3) . 3_565
O104 Nd21 O111 82.3(3) . .
O106 Nd21 O111 159.6(3) . .
O23 Nd21 O111 123.5(3) 3_565 .
O112 Nd21 O111 124.3(4) . .
O113 Nd21 O111 76.3(4) . .
O24 Nd21 O111 52.8(3) 3_565 .
O104 Nd21 O109 78.1(3) . .
O106 Nd21 O109 80.3(3) . .
O23 Nd21 O109 120.7(3) 3_565 .
O112 Nd21 O109 139.4(3) . .
O113 Nd21 O109 152.8(4) . .
O24 Nd21 O109 96.9(3) 3_565 .
O111 Nd21 O109 79.9(4) . .
O104 Nd21 O110 127.7(3) . .
O106 Nd21 O110 68.6(3) . .
O23 Nd21 O110 68.7(3) 3_565 .
O112 Nd21 O110 131.9(3) . .
O113 Nd21 O110 146.3(3) . .
O24 Nd21 O110 74.3(3) 3_565 .
O111 Nd21 O110 102.4(4) . .
O109 Nd21 O110 52.5(3) . .
O104 Nd21 C64 108.5(4) . 3_565
O106 Nd21 C64 159.0(4) . 3_565
O23 Nd21 C64 96.6(4) 3_565 3_565
O112 Nd21 C64 124.9(4) . 3_565
O113 Nd21 C64 72.4(5) . 3_565
O24 Nd21 C64 26.3(4) 3_565 3_565
O111 Nd21 C64 27.0(4) . 3_565
O109 Nd21 C64 91.9(4) . 3_565
O110 Nd21 C64 91.2(4) . 3_565
O104 Nd21 C130 81.0(4) . .
O106 Nd21 C130 96.8(4) . .
O23 Nd21 C130 77.2(3) 3_565 .
O112 Nd21 C130 27.6(3) . .
O113 Nd21 C130 25.1(3) . .
O24 Nd21 C130 99.7(4) 3_565 .
O111 Nd21 C130 100.0(4) . .
O109 Nd21 C130 158.9(4) . .
O110 Nd21 C130 145.5(3) . .
C64 Nd21 C130 97.3(5) 3_565 .
O104 Nd21 C140 102.7(4) . .
O106 Nd21 C140 73.0(4) . .
O23 Nd21 C140 95.2(4) 3_565 .
O112 Nd21 C140 143.0(4) . .
O113 Nd21 C140 163.6(4) . .
O24 Nd21 C140 85.2(4) 3_565 .
O111 Nd21 C140 90.8(5) . .
O109 Nd21 C140 25.8(4) . .
O110 Nd21 C140 26.8(4) . .
C64 Nd21 C140 91.5(5) 3_565 .
C130 Nd21 C140 169.0(5) . .
C1 O1 C2 117.1(11) . .
C1 O1 Nd13 125.7(8) . .
C2 O1 Nd13 113.7(8) . .
C7 O2 Nd13 116.6(7) . .
C7 O2 Nd4 135.8(7) . .
Nd13 O2 Nd4 107.2(3) . .
C8 O3 Nd4 139.1(10) . .
C10 O4 C9 117.7(11) . .
C10 O4 Nd6 115.5(8) . .
C9 O4 Nd6 125.9(8) . .
C15 O5 Nd15 134.6(7) . .
C15 O5 Nd6 115.8(7) . .
Nd15 O5 Nd6 109.2(3) . .
C16 O6 Nd15 134.8(10) . .
C18 O7 C17 117.7(14) . .
C18 O7 Nd16 114.0(10) . .
C17 O7 Nd16 128.3(10) . .
C23 O8 Nd16 119.7(9) . .
C23 O8 Nd19 131.6(9) . .
Nd16 O8 Nd19 108.5(3) . .
C24 O9 Nd19 135.9(11) . .
C26 O10 C25 116.8(11) . .
C26 O10 Nd9 115.3(7) . .
C25 O10 Nd9 127.1(8) . .
C31 O11 Nd9 120.0(8) . .
C31 O11 Nd1 132.5(8) . .
Nd9 O11 Nd1 107.5(3) . .
C32 O12 Nd1 137.8(9) . .
C34 O13 C33 119.9(10) . .
C34 O13 Nd2 117.2(8) . .
C33 O13 Nd2 122.0(8) . .
C39 O14 Nd2 120.4(8) . .
C39 O14 Nd17 131.2(8) . .
Nd2 O14 Nd17 108.1(3) . .
C40 O15 Nd17 132.7(10) . .
C42 O16 C41 114.7(11) . .
C42 O16 Nd7 118.1(8) . .
C41 O16 Nd7 124.1(8) . .
C47 O17 Nd18 131.5(7) . .
C47 O17 Nd7 119.8(7) . .
Nd18 O17 Nd7 108.7(3) . .
C48 O18 Nd18 133.9(9) . .
C50 O19 C49 116.9(10) . .
C50 O19 Nd12 116.6(7) . .
C49 O19 Nd12 125.7(7) . .
C55 O20 Nd14 133.2(7) . .
C55 O20 Nd12 118.2(7) . .
Nd14 O20 Nd12 108.3(3) . .
C56 O21 Nd14 134.0(9) . .
C138 O22 Nd13 153.2(9) 3_565 .
C138 O22 Nd14 92.9(8) 3_565 3_565
Nd13 O22 Nd14 110.0(3) . 3_565
Nd21 O23 Nd14 97.4(3) 3_565 3_565
Nd21 O23 Nd13 107.6(3) 3_565 .
Nd14 O23 Nd13 110.9(3) 3_565 .
Nd21 O23 H23A 113.3 3_565 .
Nd14 O23 H23A 113.3 3_565 .
Nd13 O23 H23A 113.3 . .
C64 O24 Nd13 153.3(10) . .
C64 O24 Nd21 94.4(9) . 3_565
Nd13 O24 Nd21 107.5(3) . 3_565
C58 O25 Nd5 138.2(9) . .
C62 O26 Nd4 88.5(9) . .
C62 O27 Nd4 90.4(10) . .
Nd5 O28 Nd13 110.5(3) . .
Nd5 O28 Nd4 99.4(3) . .
Nd13 O28 Nd4 110.7(3) . .
Nd5 O28 H28B 111.9 . .
Nd13 O28 H28B 111.9 . .
Nd4 O28 H28B 111.9 . .
C80 O29 Nd4 96.3(8) . .
C80 O30 Nd6 155.8(9) . .
C80 O30 Nd4 92.6(8) . .
Nd6 O30 Nd4 109.1(3) . .
Nd6 O31 Nd4 109.9(3) . .
Nd6 O31 Nd5 110.3(3) . .
Nd4 O31 Nd5 95.7(3) . .
Nd6 O31 H31A 113.2 . .
Nd4 O31 H31A 113.2 . .
Nd5 O31 H31A 113.2 . .
C60 O32 Nd4 130.6(8) . .
C60 O32 Nd5 92.6(7) . .
Nd4 O32 Nd5 93.7(3) . .
C60 O33 Nd5 96.9(8) . .
C66 O34 Nd6 155.7(9) . .
C66 O34 Nd5 93.4(8) . .
Nd6 O34 Nd5 109.5(3) . .
C66 O35 Nd5 92.4(8) . .
C68 O36 Nd5 94.5(9) . .
C68 O37 Nd13 155.5(9) . .
C68 O37 Nd5 90.6(8) . .
Nd13 O37 Nd5 107.6(3) . .
C70 O38 Nd20 139.8(8) . .
C70 O39 Nd13 152.6(8) . .
Nd6 O40 Nd20 110.6(3) . .
Nd6 O40 Nd15 110.6(3) . .
Nd20 O40 Nd15 96.8(3) . .
Nd6 O40 H40B 112.6 . .
Nd20 O40 H40B 112.6 . .
Nd15 O40 H40B 112.6 . .
C78 O41 Nd6 154.3(9) . .
C78 O41 Nd20 93.1(8) . .
Nd6 O41 Nd20 108.0(3) . .
C78 O42 Nd20 95.5(8) . .
C72 O43 Nd15 92.6(12) . .
C72 O44 Nd15 87.3(10) . .
Nd15 O45 Nd20 97.2(3) . .
Nd15 O45 Nd16 111.4(3) . .
Nd20 O45 Nd16 109.7(3) . .
Nd15 O45 H45B 112.5 . .
Nd20 O45 H45B 112.5 . .
Nd16 O45 H45B 112.5 . .
C82 O46 Nd15 94.5(9) . .
C82 O47 Nd16 156.6(11) . .
C82 O47 Nd15 91.9(9) . .
Nd16 O47 Nd15 109.9(3) . .
C76 O48 Nd20 95.1(10) . .
C76 O49 Nd15 137.0(11) . .
C76 O49 Nd20 93.1(9) . .
Nd15 O49 Nd20 95.1(3) . .
C84 O50 Nd20 92.7(10) . .
C84 O51 Nd16 155.0(10) . .
C84 O51 Nd20 93.6(10) . .
Nd16 O51 Nd20 110.2(3) . .
Nd16 O52 Nd8 110.8(3) . .
Nd16 O52 Nd19 109.9(4) . .
Nd8 O52 Nd19 97.6(3) . .
Nd16 O52 H52B 112.5 . .
Nd8 O52 H52B 112.5 . .
Nd19 O52 H52B 112.5 . .
Nd19 O53 Nd8 97.0(3) . .
Nd19 O53 Nd9 111.9(3) . .
Nd8 O53 Nd9 107.8(3) . .
Nd19 O53 H53B 113.0 . .
Nd8 O53 H53B 113.0 . .
Nd9 O53 H53B 113.0 . .
C86 O54 Nd19 88.8(11) . .
C86 O55 Nd19 92.2(11) . .
C94 O56 Nd9 154.6(10) . .
C94 O56 Nd8 94.7(9) . .
Nd9 O56 Nd8 109.2(4) . .
C94 O57 Nd8 93.2(9) . .
C92 O58 Nd16 155.6(8) . .
C92 O58 Nd8 91.8(8) . .
Nd16 O58 Nd8 108.1(3) . .
C92 O59 Nd8 95.5(8) . .
C88 O60 Nd19 135.2(10) . .
C88 O60 Nd8 92.9(9) . .
Nd19 O60 Nd8 94.0(3) . .
C88 O61 Nd8 97.6(9) . .
C96 O62 Nd19 98.4(9) . .
C96 O63 Nd9 155.0(9) . .
C96 O63 Nd19 92.7(8) . .
Nd9 O63 Nd19 110.2(3) . .
C90 O64 Nd10 141.2(9) . .
C90 O65 Nd16 149.2(10) . .
C98 O66 Nd9 153.9(9) . .
C98 O66 Nd10 91.2(8) . .
Nd9 O66 Nd10 107.8(3) . .
C98 O67 Nd10 93.4(8) . .
Nd9 O68 Nd10 111.8(3) . .
Nd9 O68 Nd1 109.8(3) . .
Nd10 O68 Nd1 99.2(3) . .
Nd9 O68 H68A 111.8 . .
Nd10 O68 H68A 111.8 . .
Nd1 O68 H68A 111.8 . .
C108 O69 Nd3 136.1(9) . .
C108 O70 Nd9 151.2(9) . .
C104 O71 Nd1 95.6(8) . .
C104 O72 Nd1 93.4(8) . .
C100 O73 Nd10 94.4(9) . .
C100 O74 Nd1 134.0(9) . .
C100 O74 Nd10 91.6(10) . .
Nd1 O74 Nd10 94.3(3) . .
C106 O75 Nd2 155.6(9) . .
C106 O75 Nd1 92.2(7) . .
Nd2 O75 Nd1 109.5(3) . .
C106 O76 Nd1 97.3(7) . .
C102 O77 Nd10 94.1(9) . .
C102 O78 Nd2 155.4(9) . .
C102 O78 Nd10 93.0(8) . .
Nd2 O78 Nd10 109.6(3) . .
Nd1 O79 Nd10 98.1(3) . .
Nd1 O79 Nd2 110.8(3) . .
Nd10 O79 Nd2 109.2(3) . .
Nd1 O79 H79D 112.6 . .
Nd10 O79 H79D 112.6 . .
Nd2 O79 H79D 112.6 . .
C118 O80 Nd3 91.8(8) . .
C118 O81 Nd17 125.9(8) . .
C118 O81 Nd3 92.4(8) . .
Nd17 O81 Nd3 94.8(3) . .
C114 O82 Nd17 91.0(8) . .
C114 O83 Nd17 92.2(8) . .
C110 O84 Nd2 154.1(8) . .
C110 O84 Nd3 93.5(7) . .
Nd2 O84 Nd3 107.1(3) . .
C110 O85 Nd3 95.2(7) . .
C112 O86 Nd2 145.6(9) . .
C112 O87 Nd11 142.2(8) . .
C116 O88 Nd3 94.4(9) . .
C116 O89 Nd7 156.0(9) . .
C116 O89 Nd3 93.7(9) . .
Nd7 O89 Nd3 109.4(3) . .
Nd2 O90 Nd3 112.3(3) . .
Nd2 O90 Nd17 111.5(3) . .
Nd3 O90 Nd17 98.5(3) . .
Nd2 O90 H90A 111.3 . .
Nd3 O90 H90A 111.3 . .
Nd17 O90 H90A 111.3 . .
Nd17 O91 Nd7 109.8(3) . .
Nd17 O91 Nd3 96.2(3) . .
Nd7 O91 Nd3 110.0(3) . .
Nd17 O91 H91D 113.2 . .
Nd7 O91 H91D 113.2 . .
Nd3 O91 H91D 113.2 . .
C120 O92 Nd7 153.7(10) . .
C120 O92 Nd17 93.6(9) . .
Nd7 O92 Nd17 108.5(3) . .
C120 O93 Nd17 95.3(8) . .
C122 O94 Nd11 95.6(8) . .
C122 O95 Nd7 154.5(8) . .
C122 O95 Nd11 94.1(7) . .
Nd7 O95 Nd11 108.3(3) . .
C126 O96 Nd11 94.0(8) . .
Nd11 O97 Nd7 111.7(3) . .
Nd11 O97 Nd18 97.9(3) . .
Nd7 O97 Nd18 110.3(3) . .
Nd11 O97 H97D 112.0 . .
Nd7 O97 H97D 112.0 . .
Nd18 O97 H97D 112.0 . .
C124 O98 Nd11 94.1(8) . .
C124 O99 Nd18 130.6(8) . .
C124 O99 Nd11 91.5(8) . .
Nd18 O99 Nd11 94.3(3) . .
C126 O100 Nd12 154.0(8) . .
C126 O100 Nd11 94.5(7) . .
Nd12 O100 Nd11 110.4(3) . .
C132 O101 Nd18 92.2(10) . .
C132 O102 Nd18 88.8(11) . .
C128 O103 Nd7 145.1(8) . .
C128 O104 Nd21 138.9(8) . .
Nd18 O105 Nd12 113.2(3) . .
Nd18 O105 Nd11 96.5(3) . .
Nd12 O105 Nd11 109.7(3) . .
Nd18 O105 H10P 112.2 . .
Nd12 O105 H10P 112.2 . .
Nd11 O105 H10P 112.2 . .
Nd21 O106 Nd12 110.2(3) . .
Nd21 O106 Nd14 99.8(3) . .
Nd12 O106 Nd14 109.4(3) . .
Nd21 O106 H10Q 112.3 . .
Nd12 O106 H10Q 112.3 . .
Nd14 O106 H10Q 112.3 . .
C134 O107 Nd12 158.1(8) . .
C134 O107 Nd18 91.6(7) . .
Nd12 O107 Nd18 109.3(3) . .
C134 O108 Nd18 97.5(8) . .
C140 O109 Nd21 96.3(10) . .
C140 O110 Nd14 132.2(10) . .
C140 O110 Nd21 93.2(10) . .
Nd14 O110 Nd21 94.4(3) . .
C64 O111 Nd21 92.8(9) 3_565 .
C130 O112 Nd12 153.2(8) . .
C130 O112 Nd21 93.9(8) . .
Nd12 O112 Nd21 107.7(3) . .
C130 O113 Nd21 96.6(9) . .
C58 O114 Nd12 154.3(9) 3_565 .
C138 O115 Nd14 95.4(8) . .
C136 O116 Nd14 82.5(13) . .
C136 O117 Nd14 81.2(14) . .
C74 O118 Nd6 147.6(8) . .
C74 O119 Nd8 138.7(9) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C7 124.1(14) . .
C3 C2 O1 121.8(13) . .
C7 C2 O1 113.9(12) . .
C4 C3 C2 121.1(16) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.5 . .
C3 C4 C5 116.6(16) . .
C3 C4 H4A 121.7 . .
C5 C4 H4A 121.7 . .
C6 C5 C4 121.3(15) . .
C6 C5 H5A 119.3 . .
C4 C5 H5A 119.3 . .
C7 C6 C5 120.7(14) . .
C7 C6 C8 123.5(13) . .
C5 C6 C8 115.7(13) . .
O2 C7 C6 123.5(12) . .
O2 C7 C2 120.8(12) . .
C6 C7 C2 115.5(13) . .
O3 C8 C6 126.0(14) . .
O3 C8 H8A 117.0 . .
C6 C8 H8A 117.0 . .
O4 C9 H9A 109.5 . .
O4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O4 C10 C11 122.2(13) . .
O4 C10 C15 115.7(12) . .
C11 C10 C15 121.7(13) . .
C10 C11 C12 120.6(16) . .
C10 C11 H11C 119.7 . .
C12 C11 H11C 119.7 . .
C13 C12 C11 118.0(16) . .
C13 C12 H12A 121.0 . .
C11 C12 H12A 121.0 . .
C12 C13 C14 122.7(15) . .
C12 C13 H13A 118.6 . .
C14 C13 H13A 118.6 . .
C15 C14 C16 124.7(13) . .
C15 C14 C13 117.7(14) . .
C16 C14 C13 117.2(13) . .
O5 C15 C10 119.7(12) . .
O5 C15 C14 121.2(13) . .
C10 C15 C14 118.9(13) . .
O6 C16 C14 128.0(14) . .
O6 C16 H16A 116.0 . .
C14 C16 H16A 116.0 . .
O7 C17 H17A 109.5 . .
O7 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O7 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 O7 118.5(16) . .
C23 C18 C19 123.6(17) . .
O7 C18 C19 117.4(16) . .
C20 C19 C18 115.0(17) . .
C20 C19 H19A 122.5 . .
C18 C19 H19A 122.5 . .
C21 C20 C19 123(2) . .
C21 C20 H20A 118.4 . .
C19 C20 H20A 118.4 . .
C20 C21 C22 118.8(19) . .
C20 C21 H21A 120.6 . .
C22 C21 H21A 120.6 . .
C23 C22 C24 122.0(16) . .
C23 C22 C21 121.5(17) . .
C24 C22 C21 116.3(16) . .
O8 C23 C18 116.6(15) . .
O8 C23 C22 126.1(16) . .
C18 C23 C22 117.2(17) . .
O9 C24 C22 126.3(16) . .
O9 C24 H24A 116.8 . .
C22 C24 H24A 116.8 . .
O10 C25 H25A 109.5 . .
O10 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O10 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 O10 120.3(13) . .
C27 C26 C31 126.1(14) . .
O10 C26 C31 113.4(12) . .
C26 C27 C28 116.6(15) . .
C26 C27 H27A 121.7 . .
C28 C27 H27A 121.7 . .
C29 C28 C27 119.1(14) . .
C29 C28 H28A 120.4 . .
C27 C28 H28A 120.4 . .
C28 C29 C30 121.6(14) . .
C28 C29 H29A 119.2 . .
C30 C29 H29A 119.2 . .
C29 C30 C31 122.4(13) . .
C29 C30 C32 114.9(13) . .
C31 C30 C32 122.6(13) . .
O11 C31 C30 125.6(12) . .
O11 C31 C26 120.3(13) . .
C30 C31 C26 114.0(12) . .
O12 C32 C30 122.9(14) . .
O12 C32 H32A 118.6 . .
C30 C32 H32A 118.6 . .
O13 C33 H33A 109.5 . .
O13 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O13 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 O13 120.8(13) . .
C35 C34 C39 125.1(14) . .
O13 C34 C39 114.0(12) . .
C34 C35 C36 114.0(15) . .
C34 C35 H35A 123.0 . .
C36 C35 H35A 123.0 . .
C37 C36 C35 123.5(15) . .
C37 C36 H36A 118.2 . .
C35 C36 H36A 118.2 . .
C36 C37 C38 120.2(14) . .
C36 C37 H37A 119.9 . .
C38 C37 H37A 119.9 . .
C40 C38 C37 114.3(13) . .
C40 C38 C39 125.1(14) . .
C37 C38 C39 120.6(14) . .
O14 C39 C34 120.3(12) . .
O14 C39 C38 123.5(13) . .
C34 C39 C38 116.1(13) . .
O15 C40 C38 126.5(14) . .
O15 C40 H40A 116.8 . .
C38 C40 H40A 116.8 . .
O16 C41 H41A 109.5 . .
O16 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O16 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 O16 124.4(13) . .
C43 C42 C47 124.2(13) . .
O16 C42 C47 111.3(12) . .
C42 C43 C44 119.1(14) . .
C42 C43 H43A 120.5 . .
C44 C43 H43A 120.5 . .
C45 C44 C43 120.7(14) . .
C45 C44 H44A 119.7 . .
C43 C44 H44A 119.7 . .
C44 C45 C46 121.7(14) . .
C44 C45 H45A 119.2 . .
C46 C45 H45A 119.2 . .
C45 C46 C48 117.7(13) . .
C45 C46 C47 119.0(12) . .
C48 C46 C47 123.1(13) . .
O17 C47 C46 124.3(11) . .
O17 C47 C42 120.6(12) . .
C46 C47 C42 115.0(12) . .
O18 C48 C46 126.0(13) . .
O18 C48 H48A 117.0 . .
C46 C48 H48A 117.0 . .
O19 C49 H49A 109.5 . .
O19 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
O19 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C50 O19 123.1(12) . .
C51 C50 C55 125.2(11) . .
O19 C50 C55 111.6(11) . .
C50 C51 C52 116.3(12) . .
C50 C51 H51A 121.8 . .
C52 C51 H51A 121.8 . .
C53 C52 C51 122.8(14) . .
C53 C52 H52A 118.6 . .
C51 C52 H52A 118.6 . .
C52 C53 C54 120.1(14) . .
C52 C53 H53A 120.0 . .
C54 C53 H53A 120.0 . .
C53 C54 C56 120.5(12) . .
C53 C54 C55 119.9(13) . .
C56 C54 C55 119.5(12) . .
O20 C55 C50 120.4(11) . .
O20 C55 C54 124.2(12) . .
C50 C55 C54 115.4(12) . .
O21 C56 C54 130.4(13) . .
O21 C56 H56A 114.8 . .
C54 C56 H56A 114.8 . .
C58 C57 H57A 109.5 . .
C58 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C58 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O25 C58 O114 122.9(13) . 3_565
O25 C58 C57 123.2(13) . .
O114 C58 C57 113.7(12) 3_565 .
C60 C59 H59A 109.5 . .
C60 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C60 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O33 C60 O32 118.3(11) . .
O33 C60 C59 122.7(11) . .
O32 C60 C59 118.9(11) . .
O33 C60 Nd5 57.6(6) . .
O32 C60 Nd5 60.7(6) . .
C59 C60 Nd5 174.9(9) . .
C62 C61 H61A 109.5 . .
C62 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C62 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O27 C62 O26 127.4(15) . .
O27 C62 C61 118.4(16) . .
O26 C62 C61 114.0(15) . .
O27 C62 Nd4 63.6(9) . .
O26 C62 Nd4 64.2(8) . .
C61 C62 Nd4 177.0(12) . .
C64 C63 H63A 109.5 . .
C64 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C64 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O24 C64 O111 117.8(15) . 3_565
O24 C64 C63 122.9(15) . .
O111 C64 C63 118.9(16) 3_565 .
O24 C64 Nd21 59.2(8) . 3_565
O111 C64 Nd21 60.2(8) 3_565 3_565
C63 C64 Nd21 173.3(14) . 3_565
C66 C65 H65A 109.5 . .
C66 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C66 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
O34 C66 O35 121.2(13) . .
O34 C66 C65 119.3(12) . .
O35 C66 C65 119.4(13) . .
O34 C66 Nd5 60.4(7) . .
O35 C66 Nd5 61.3(7) . .
C65 C66 Nd5 169.2(11) . .
C68 C67 H67A 109.5 . .
C68 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C68 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
O36 C68 O37 121.0(13) . .
O36 C68 C67 124.1(13) . .
O37 C68 C67 114.8(13) . .
O36 C68 Nd5 60.4(8) . .
O37 C68 Nd5 61.1(7) . .
C67 C68 Nd5 174.3(10) . .
C70 C69 H69A 109.5 . .
C70 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C70 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O38 C70 O39 121.5(12) . .
O38 C70 C69 118.9(12) . .
O39 C70 C69 119.5(12) . .
C72 C71 H71A 109.5 . .
C72 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C72 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O43 C72 O44 126.8(17) . .
O43 C72 C71 121(2) . .
O44 C72 C71 111.9(18) . .
O43 C72 Nd15 62.7(10) . .
O44 C72 Nd15 64.0(9) . .
C71 C72 Nd15 175.9(16) . .
C74 C73 H73A 109.5 . .
C74 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C74 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
O118 C74 O119 123.3(12) . .
O118 C74 C73 116.0(11) . .
O119 C74 C73 120.6(11) . .
C76 C75 H75A 109.5 . .
C76 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C76 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O49 C76 O48 118.6(15) . .
O49 C76 C75 120.6(16) . .
O48 C76 C75 119.8(16) . .
O49 C76 Nd20 60.9(8) . .
O48 C76 Nd20 58.3(8) . .
C75 C76 Nd20 177.1(14) . .
C78 C77 H77A 109.5 . .
C78 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C78 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
O42 C78 O41 118.3(13) . .
O42 C78 C77 122.4(13) . .
O41 C78 C77 119.2(13) . .
O42 C78 Nd20 58.7(7) . .
O41 C78 Nd20 59.9(7) . .
C77 C78 Nd20 177.7(9) . .
C80 C79 H79A 109.5 . .
C80 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C80 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O29 C80 O30 119.4(13) . .
O29 C80 C79 122.3(13) . .
O30 C80 C79 118.2(13) . .
O29 C80 Nd4 58.9(7) . .
O30 C80 Nd4 60.7(7) . .
C79 C80 Nd4 177.9(10) . .
C82 C81 H81A 109.5 . .
C82 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C82 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
O46 C82 O47 121.4(15) . .
O46 C82 C81 121.4(14) . .
O47 C82 C81 117.1(14) . .
O46 C82 Nd15 59.5(8) . .
O47 C82 Nd15 61.9(8) . .
C81 C82 Nd15 177.7(12) . .
C84 C83 H83A 109.5 . .
C84 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C84 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
O51 C84 O50 120.8(16) . .
O51 C84 C83 122.2(17) . .
O50 C84 C83 116.9(17) . .
O51 C84 Nd20 60.1(8) . .
O50 C84 Nd20 60.8(9) . .
C83 C84 Nd20 172.0(14) . .
C86 C85 H85A 109.5 . .
C86 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C86 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
O55 C86 O54 123.7(17) . .
O55 C86 C85 118.7(19) . .
O54 C86 C85 117.6(19) . .
O55 C86 Nd19 61.1(9) . .
O54 C86 Nd19 63.3(9) . .
C85 C86 Nd19 173.6(14) . .
C88 C87 H87A 109.5 . .
C88 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C88 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
O61 C88 O60 117.8(14) . .
O61 C88 C87 124.5(15) . .
O60 C88 C87 117.7(14) . .
O61 C88 Nd8 57.2(8) . .
O60 C88 Nd8 60.5(7) . .
C87 C88 Nd8 178.0(13) . .
C90 C89 H89A 109.5 . .
C90 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C90 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
O65 C90 O64 122.6(14) . .
O65 C90 C89 117.6(14) . .
O64 C90 C89 119.8(14) . .
C92 C91 H91A 109.5 . .
C92 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C92 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
O59 C92 O58 120.2(12) . .
O59 C92 C91 122.9(12) . .
O58 C92 C91 116.9(12) . .
O59 C92 Nd8 59.6(7) . .
O58 C92 Nd8 60.9(6) . .
C91 C92 Nd8 174.7(9) . .
C94 C93 H93A 109.5 . .
C94 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C94 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
O57 C94 O56 120.1(14) . .
O57 C94 C93 121.6(15) . .
O56 C94 C93 118.2(14) . .
O57 C94 Nd8 61.3(8) . .
O56 C94 Nd8 58.9(7) . .
C93 C94 Nd8 173.8(11) . .
C96 C95 H95A 109.5 . .
C96 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C96 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
O62 C96 O63 116.7(13) . .
O62 C96 C95 125.7(13) . .
O63 C96 C95 117.6(13) . .
O62 C96 Nd19 56.9(8) . .
O63 C96 Nd19 59.8(7) . .
C95 C96 Nd19 177.4(10) . .
C98 C97 H97A 109.5 . .
C98 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C98 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
O67 C98 O66 121.2(14) . .
O67 C98 C97 120.6(13) . .
O66 C98 C97 118.0(13) . .
O67 C98 Nd10 60.7(8) . .
O66 C98 Nd10 61.2(7) . .
C97 C98 Nd10 175.9(10) . .
C100 C99 H99A 109.5 . .
C100 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C100 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
O74 C100 O73 121.4(15) . .
O74 C100 C99 120.6(17) . .
O73 C100 C99 118.0(15) . .
O74 C100 Nd10 62.7(8) . .
O73 C100 Nd10 58.7(8) . .
C99 C100 Nd10 176.4(13) . .
C102 C101 H10A 109.5 . .
C102 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C102 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
O77 C102 O78 119.8(13) . .
O77 C102 C101 121.4(15) . .
O78 C102 C101 118.8(14) . .
O77 C102 Nd10 59.8(7) . .
O78 C102 Nd10 60.6(7) . .
C101 C102 Nd10 170.4(12) . .
C104 C103 H10D 109.5 . .
C104 C103 H10E 109.5 . .
H10D C103 H10E 109.5 . .
C104 C103 H10F 109.5 . .
H10D C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
O71 C104 O72 118.3(12) . .
O71 C104 C103 121.3(13) . .
O72 C104 C103 120.4(13) . .
O71 C104 Nd1 58.6(6) . .
O72 C104 Nd1 60.2(6) . .
C103 C104 Nd1 174.2(9) . .
C106 C105 H10G 109.5 . .
C106 C105 H10H 109.5 . .
H10G C105 H10H 109.5 . .
C106 C105 H10I 109.5 . .
H10G C105 H10I 109.5 . .
H10H C105 H10I 109.5 . .
O75 C106 O76 118.3(12) . .
O75 C106 C105 122.3(12) . .
O76 C106 C105 119.4(11) . .
O75 C106 Nd1 61.8(6) . .
O76 C106 Nd1 56.5(6) . .
C105 C106 Nd1 175.3(10) . .
C108 C107 H10J 109.5 . .
C108 C107 H10K 109.5 . .
H10J C107 H10K 109.5 . .
C108 C107 H10L 109.5 . .
H10J C107 H10L 109.5 . .
H10K C107 H10L 109.5 . .
O70 C108 O69 121.1(13) . .
O70 C108 C107 115.6(13) . .
O69 C108 C107 123.2(13) . .
C110 C109 H10M 109.5 . .
C110 C109 H10N 109.5 . .
H10M C109 H10N 109.5 . .
C110 C109 H10O 109.5 . .
H10M C109 H10O 109.5 . .
H10N C109 H10O 109.5 . .
O85 C110 O84 118.0(11) . .
O85 C110 C109 123.1(11) . .
O84 C110 C109 118.9(12) . .
O85 C110 Nd3 58.5(6) . .
O84 C110 Nd3 59.6(6) . .
C109 C110 Nd3 173.4(9) . .
C112 C111 H11D 109.5 . .
C112 C111 H11E 109.5 . .
H11D C111 H11E 109.5 . .
C112 C111 H11F 109.5 . .
H11D C111 H11F 109.5 . .
H11E C111 H11F 109.5 . .
O86 C112 O87 123.3(13) . .
O86 C112 C111 118.1(13) . .
O87 C112 C111 118.6(12) . .
C114 C113 H11G 109.5 . .
C114 C113 H11H 109.5 . .
H11G C113 H11H 109.5 . .
C114 C113 H11I 109.5 . .
H11G C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
O83 C114 O82 120.9(12) . .
O83 C114 C113 118.0(14) . .
O82 C114 C113 120.6(14) . .
O83 C114 Nd17 60.3(7) . .
O82 C114 Nd17 61.2(7) . .
C113 C114 Nd17 178.2(13) . .
C116 C115 H11J 109.5 . .
C116 C115 H11K 109.5 . .
H11J C115 H11K 109.5 . .
C116 C115 H11L 109.5 . .
H11J C115 H11L 109.5 . .
H11K C115 H11L 109.5 . .
O88 C116 O89 118.5(13) . .
O88 C116 C115 120.3(13) . .
O89 C116 C115 121.2(13) . .
O88 C116 Nd3 59.6(7) . .
O89 C116 Nd3 60.2(7) . .
C115 C116 Nd3 169.4(11) . .
C118 C117 H11M 109.5 . .
C118 C117 H11N 109.5 . .
H11M C117 H11N 109.5 . .
C118 C117 H11O 109.5 . .
H11M C117 H11O 109.5 . .
H11N C117 H11O 109.5 . .
O80 C118 O81 122.6(13) . .
O80 C118 C117 121.1(13) . .
O81 C118 C117 116.2(13) . .
O80 C118 Nd3 61.7(7) . .
O81 C118 Nd3 60.9(7) . .
C117 C118 Nd3 176.8(10) . .
C120 C119 H11P 109.5 . .
C120 C119 H11Q 109.5 . .
H11P C119 H11Q 109.5 . .
C120 C119 H11R 109.5 . .
H11P C119 H11R 109.5 . .
H11Q C119 H11R 109.5 . .
O92 C120 O93 119.1(14) . .
O92 C120 C119 123.2(14) . .
O93 C120 C119 117.7(13) . .
O92 C120 Nd17 60.6(7) . .
O93 C120 Nd17 58.5(7) . .
C119 C120 Nd17 175.8(10) . .
C122 C121 H12B 109.5 . .
C122 C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C122 C121 H12D 109.5 . .
H12B C121 H12D 109.5 . .
H12C C121 H12D 109.5 . .
O94 C122 O95 117.2(12) . .
O94 C122 C121 123.8(13) . .
O95 C122 C121 119.0(13) . .
O94 C122 Nd11 58.5(7) . .
O95 C122 Nd11 59.0(6) . .
C121 C122 Nd11 173.2(9) . .
C124 C123 H12E 109.5 . .
C124 C123 H12F 109.5 . .
H12E C123 H12F 109.5 . .
C124 C123 H12G 109.5 . .
H12E C123 H12G 109.5 . .
H12F C123 H12G 109.5 . .
O98 C124 O99 121.9(13) . .
O98 C124 C123 124.5(13) . .
O99 C124 C123 113.6(13) . .
O98 C124 Nd11 61.1(8) . .
O99 C124 Nd11 60.9(7) . .
C123 C124 Nd11 174.3(11) . .
C126 C125 H12H 109.5 . .
C126 C125 H12I 109.5 . .
H12H C125 H12I 109.5 . .
C126 C125 H12J 109.5 . .
H12H C125 H12J 109.5 . .
H12I C125 H12J 109.5 . .
O96 C126 O100 118.4(12) . .
O96 C126 C125 120.9(13) . .
O100 C126 C125 120.6(12) . .
O96 C126 Nd11 59.9(7) . .
O100 C126 Nd11 59.3(6) . .
C125 C126 Nd11 173.6(11) . .
C128 C127 H12K 109.5 . .
C128 C127 H12L 109.5 . .
H12K C127 H12L 109.5 . .
C128 C127 H12M 109.5 . .
H12K C127 H12M 109.5 . .
H12L C127 H12M 109.5 . .
O103 C128 O104 122.8(11) . .
O103 C128 C127 117.2(11) . .
O104 C128 C127 119.9(11) . .
C130 C129 H12N 109.5 . .
C130 C129 H12O 109.5 . .
H12N C129 H12O 109.5 . .
C130 C129 H12P 109.5 . .
H12N C129 H12P 109.5 . .
H12O C129 H12P 109.5 . .
O113 C130 O112 116.4(13) . .
O113 C130 C129 124.8(14) . .
O112 C130 C129 118.7(13) . .
O113 C130 Nd21 58.3(8) . .
O112 C130 Nd21 58.5(7) . .
C129 C130 Nd21 174.8(10) . .
C132 C131 H13B 109.5 . .
C132 C131 H13C 109.5 . .
H13B C131 H13C 109.5 . .
C132 C131 H13D 109.5 . .
H13B C131 H13D 109.5 . .
H13C C131 H13D 109.5 . .
O102 C132 O101 124.4(17) . .
O102 C132 C131 117(2) . .
O101 C132 C131 119(2) . .
O102 C132 Nd18 64.5(9) . .
O101 C132 Nd18 60.5(9) . .
C131 C132 Nd18 173.1(16) . .
C134 C133 H13E 109.5 . .
C134 C133 H13F 109.5 . .
H13E C133 H13F 109.5 . .
C134 C133 H13G 109.5 . .
H13E C133 H13G 109.5 . .
H13F C133 H13G 109.5 . .
O108 C134 O107 119.0(12) . .
O108 C134 C133 122.2(13) . .
O107 C134 C133 118.6(12) . .
O108 C134 Nd18 57.2(7) . .
O107 C134 Nd18 61.9(7) . .
C133 C134 Nd18 179.0(11) . .
C136 C135 H13H 109.5 . .
C136 C135 H13I 109.5 . .
H13H C135 H13I 109.5 . .
C136 C135 H13J 109.5 . .
H13H C135 H13J 109.5 . .
H13I C135 H13J 109.5 . .
O116 C136 O117 136(2) . .
O116 C136 C135 105(2) . .
O117 C136 C135 119(2) . .
O116 C136 Nd14 68.0(12) . .
O117 C136 Nd14 68.6(13) . .
C135 C136 Nd14 172(2) . .
C138 C137 H13K 109.5 . .
C138 C137 H13L 109.5 . .
H13K C137 H13L 109.5 . .
C138 C137 H13M 109.5 . .
H13K C137 H13M 109.5 . .
H13L C137 H13M 109.5 . .
O22 C138 O115 119.5(12) 3_565 .
O22 C138 C137 122.8(13) 3_565 .
O115 C138 C137 117.5(13) . .
O22 C138 Nd14 61.4(7) 3_565 .
O115 C138 Nd14 58.3(7) . .
C137 C138 Nd14 175.7(11) . .
C140 C139 H13O 109.5 . .
C140 C139 H13P 109.5 . .
H13O C139 H13P 109.5 . .
C140 C139 H13Q 109.5 . .
H13O C139 H13Q 109.5 . .
H13P C139 H13Q 109.5 . .
O109 C140 O110 118.0(16) . .
O109 C140 C139 123.3(16) . .
O110 C140 C139 118.6(16) . .
O109 C140 Nd21 58.0(9) . .
O110 C140 Nd21 60.0(9) . .
C139 C140 Nd21 177.6(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O12 2.371(9) .
Nd1 O79 2.401(8) .
Nd1 O76 2.413(8) .
Nd1 O68 2.413(8) .
Nd1 O71 2.414(8) .
Nd1 O11 2.426(8) .
Nd1 O74 2.427(9) .
Nd1 O72 2.448(8) .
Nd1 O75 2.532(8) .
Nd1 C104 2.816(12) .
Nd1 C106 2.870(13) .
Nd1 Nd10 3.6372(13) .
Nd2 O90 2.333(9) .
Nd2 O75 2.358(8) .
Nd2 O78 2.359(9) .
Nd2 O86 2.361(7) .
Nd2 O84 2.365(8) .
Nd2 O14 2.409(9) .
Nd2 O79 2.452(8) .
Nd2 O13 2.497(9) .
Nd2 Nd3 3.8945(12) .
Nd2 Nd17 3.9254(12) .
Nd2 Nd10 3.9653(11) .
Nd3 O90 2.356(8) .
Nd3 O69 2.376(8) .
Nd3 O91 2.449(8) .
Nd3 O85 2.454(8) .
Nd3 O88 2.469(9) .
Nd3 O84 2.477(8) .
Nd3 O89 2.481(8) .
Nd3 O81 2.490(9) .
Nd3 O80 2.506(9) .
Nd3 C118 2.845(14) .
Nd3 C116 2.854(15) .
Nd3 C110 2.865(12) .
Nd4 O28 2.395(8) .
Nd4 O3 2.402(9) .
Nd4 O31 2.438(7) .
Nd4 O32 2.439(8) .
Nd4 O27 2.442(10) .
Nd4 O26 2.455(9) .
Nd4 O2 2.456(8) .
Nd4 O29 2.493(8) .
Nd4 O30 2.525(8) .
Nd4 C62 2.727(16) .
Nd4 C80 2.894(15) .
Nd4 Nd5 3.6176(10) .
Nd5 O28 2.349(8) .
Nd5 O25 2.378(8) .
Nd5 O31 2.442(7) .
Nd5 O33 2.455(9) .
Nd5 O36 2.462(8) .
Nd5 O37 2.470(8) .
Nd5 O34 2.481(8) .
Nd5 O35 2.502(9) .
Nd5 O32 2.519(8) .
Nd5 C68 2.822(15) .
Nd5 C66 2.849(15) .
Nd5 C60 2.886(13) .
Nd6 O118 2.342(8) .
Nd6 O41 2.344(8) .
Nd6 O40 2.351(8) .
Nd6 O30 2.360(9) .
Nd6 O34 2.405(8) .
Nd6 O5 2.422(7) .
Nd6 O31 2.424(8) .
Nd6 O4 2.488(9) .
Nd6 Nd20 3.9021(11) .
Nd6 Nd15 3.9403(15) .
Nd7 O103 2.309(8) .
Nd7 O92 2.347(9) .
Nd7 O95 2.355(8) .
Nd7 O97 2.370(8) .
Nd7 O89 2.407(8) .
Nd7 O91 2.423(8) .
Nd7 O17 2.424(8) .
Nd7 O16 2.549(9) .
Nd7 Nd11 3.9133(11) .
Nd7 Nd18 3.9397(12) .
Nd7 Nd17 3.9516(12) .
Nd8 O119 2.348(8) .
Nd8 O52 2.389(9) .
Nd8 O53 2.435(8) .
Nd8 O56 2.446(9) .
Nd8 O59 2.465(8) .
Nd8 O61 2.473(9) .
Nd8 O58 2.486(8) .
Nd8 O57 2.499(10) .
Nd8 O60 2.541(9) .
Nd8 C92 2.843(13) .
Nd8 C94 2.845(15) .
Nd8 C88 2.915(15) .
Nd9 O70 2.340(9) .
Nd9 O68 2.349(9) .
Nd9 O66 2.353(7) .
Nd9 O63 2.366(8) .
Nd9 O56 2.383(9) .
Nd9 O11 2.408(8) .
Nd9 O53 2.435(8) .
Nd9 O10 2.525(8) .
Nd9 Nd10 3.9019(11) .
Nd9 Nd19 4.0117(12) .
Nd10 O64 2.352(10) .
Nd10 O68 2.362(8) .
Nd10 O79 2.414(8) .
Nd10 O73 2.440(10) .
Nd10 O67 2.468(9) .
Nd10 O66 2.474(8) .
Nd10 O77 2.476(9) .
Nd10 O78 2.491(8) .
Nd10 O74 2.532(8) .
Nd10 C98 2.824(15) .
Nd10 C100 2.848(17) .
Nd10 C102 2.856(15) .
Nd11 O87 2.340(9) .
Nd11 O97 2.358(7) .
Nd11 O105 2.440(8) .
Nd11 O94 2.466(9) .
Nd11 O100 2.466(7) .
Nd11 O95 2.474(8) .
Nd11 O96 2.482(9) .
Nd11 O99 2.512(9) .
Nd11 O98 2.522(10) .
Nd11 C126 2.861(13) .
Nd11 C124 2.875(14) .
Nd11 C122 2.879(13) .
Nd12 O114 2.313(7) .
Nd12 O112 2.342(8) .
Nd12 O107 2.363(8) .
Nd12 O100 2.372(9) .
Nd12 O106 2.376(8) .
Nd12 O20 2.414(7) .
Nd12 O105 2.422(7) .
Nd12 O19 2.516(8) .
Nd12 Nd21 3.8843(12) .
Nd12 Nd14 3.9017(11) .
Nd12 Nd18 4.0248(13) .
Nd13 O39 2.319(9) .
Nd13 O37 2.335(8) .
Nd13 O22 2.359(9) .
Nd13 O28 2.373(8) .
Nd13 O24 2.385(8) .
Nd13 O2 2.417(7) .
Nd13 O23 2.445(8) .
Nd13 O1 2.489(8) .
Nd13 Nd21 3.9191(13) 3_565
Nd13 Nd14 4.0226(18) 3_565
Nd14 O21 2.388(9) .
Nd14 O20 2.399(8) .
Nd14 O106 2.404(7) .
Nd14 O110 2.428(10) .
Nd14 O23 2.439(8) 3_565
Nd14 O116 2.461(11) .
Nd14 O115 2.479(9) .
Nd14 O117 2.480(15) .
Nd14 O22 2.551(8) 3_565
Nd14 C136 2.63(3) .
Nd14 C138 2.901(14) .
Nd14 Nd21 3.6451(13) .
Nd15 O6 2.368(9) .
Nd15 O49 2.377(11) .
Nd15 O45 2.410(8) .
Nd15 O5 2.414(9) .
Nd15 O43 2.422(10) .
Nd15 O40 2.440(7) .
Nd15 O44 2.450(10) .
Nd15 O46 2.465(9) .
Nd15 O47 2.519(10) .
Nd15 C72 2.722(18) .
Nd15 C82 2.853(17) .
Nd15 Nd20 3.6155(12) .
Nd16 O65 2.316(9) .
Nd16 O58 2.353(9) .
Nd16 O51 2.357(9) .
Nd16 O47 2.368(9) .
Nd16 O52 2.368(9) .
Nd16 O8 2.417(9) .
Nd16 O45 2.435(8) .
Nd16 O7 2.491(10) .
Nd16 Nd19 3.9299(14) .
Nd16 Nd20 3.9636(17) .
Nd17 O91 2.409(7) .
Nd17 O15 2.409(9) .
Nd17 O90 2.415(8) .
Nd17 O83 2.417(9) .
Nd17 O81 2.419(9) .
Nd17 O82 2.438(9) .
Nd17 O14 2.441(9) .
Nd17 O93 2.473(9) .
Nd17 O92 2.519(9) .
Nd17 C114 2.781(14) .
Nd17 C120 2.887(16) .
Nd18 O18 2.393(10) .
Nd18 O105 2.398(8) .
Nd18 O101 2.404(10) .
Nd18 O99 2.411(9) .
Nd18 O17 2.424(8) .
Nd18 O97 2.429(8) .
Nd18 O108 2.469(9) .
Nd18 O102 2.493(10) .
Nd18 O107 2.570(8) .
Nd18 C132 2.761(19) .
Nd18 C134 2.912(14) .
Nd19 O53 2.408(8) .
Nd19 O9 2.415(10) .
Nd19 O60 2.417(10) .
Nd19 O8 2.424(10) .
Nd19 O55 2.428(9) .
Nd19 O52 2.433(8) .
Nd19 O62 2.471(9) .
Nd19 O54 2.476(11) .
Nd19 O63 2.525(9) .
Nd19 C86 2.771(18) .
Nd19 C96 2.918(15) .
Nd20 O38 2.370(9) .
Nd20 O40 2.395(8) .
Nd20 O45 2.411(9) .
Nd20 O42 2.455(9) .
Nd20 O48 2.461(11) .
Nd20 O51 2.477(8) .
Nd20 O41 2.477(8) .
Nd20 O50 2.492(10) .
Nd20 O49 2.520(9) .
Nd20 C84 2.851(19) .
Nd20 C78 2.860(15) .
Nd20 C76 2.881(17) .
Nd21 O104 2.327(8) .
Nd21 O106 2.361(8) .
Nd21 O23 2.413(8) 3_565
Nd21 O112 2.468(9) .
Nd21 O113 2.472(10) .
Nd21 O24 2.474(8) 3_565
Nd21 O111 2.493(11) .
Nd21 O109 2.496(10) .
Nd21 O110 2.539(10) .
Nd21 C64 2.870(17) 3_565
Nd21 C130 2.887(15) .
Nd21 C140 2.927(19) .
O1 C1 1.387(15) .
O1 C2 1.408(15) .
O2 C7 1.322(15) .
O3 C8 1.235(16) .
O4 C10 1.361(14) .
O4 C9 1.415(18) .
O5 C15 1.336(15) .
O6 C16 1.212(15) .
O7 C18 1.403(19) .
O7 C17 1.408(19) .
O8 C23 1.315(18) .
O9 C24 1.194(16) .
O10 C26 1.402(15) .
O10 C25 1.430(16) .
O11 C31 1.273(14) .
O12 C32 1.225(15) .
O13 C34 1.399(16) .
O13 C33 1.448(15) .
O14 C39 1.319(15) .
O15 C40 1.246(16) .
O16 C42 1.377(15) .
O16 C41 1.415(14) .
O17 C47 1.319(14) .
O18 C48 1.255(15) .
O19 C50 1.397(13) .
O19 C49 1.430(15) .
O20 C55 1.330(14) .
O21 C56 1.210(15) .
O22 C138 1.258(15) 3_565
O22 Nd14 2.551(8) 3_565
O23 Nd21 2.413(8) 3_565
O23 Nd14 2.439(8) 3_565
O23 H23A 0.9800 .
O24 C64 1.276(17) .
O24 Nd21 2.474(8) 3_565
O25 C58 1.236(15) .
O26 C62 1.252(17) .
O27 C62 1.196(17) .
O28 H28B 0.9800 .
O29 C80 1.220(15) .
O30 C80 1.305(15) .
O31 H31A 0.9800 .
O32 C60 1.296(14) .
O33 C60 1.250(14) .
O34 C66 1.260(16) .
O35 C66 1.265(15) .
O36 C68 1.201(15) .
O37 C68 1.338(15) .
O38 C70 1.249(14) .
O39 C70 1.275(14) .
O40 H40B 0.9800 .
O41 C78 1.302(15) .
O42 C78 1.250(15) .
O43 C72 1.14(2) .
O44 C72 1.31(2) .
O45 H45B 0.9800 .
O46 C82 1.254(18) .
O47 C82 1.260(16) .
O48 C76 1.294(18) .
O49 C76 1.265(18) .
O50 C84 1.273(19) .
O51 C84 1.264(18) .
O52 H52B 0.9800 .
O53 H53B 0.9800 .
O54 C86 1.30(2) .
O55 C86 1.25(2) .
O56 C94 1.266(16) .
O57 C94 1.230(16) .
O58 C92 1.306(14) .
O59 C92 1.201(14) .
O60 C88 1.303(17) .
O61 C88 1.249(17) .
O62 C96 1.234(16) .
O63 C96 1.349(15) .
O64 C90 1.281(16) .
O65 C90 1.250(16) .
O66 C98 1.309(15) .
O67 C98 1.232(16) .
O68 H68A 0.9800 .
O69 C108 1.277(15) .
O70 C108 1.264(15) .
O71 C104 1.232(15) .
O72 C104 1.256(14) .
O73 C100 1.292(19) .
O74 C100 1.233(17) .
O75 C106 1.259(14) .
O76 C106 1.277(14) .
O77 C102 1.257(16) .
O78 C102 1.271(16) .
O79 H79D 0.9800 .
O80 C118 1.272(16) .
O81 C118 1.276(15) .
O82 C114 1.295(16) .
O83 C114 1.284(16) .
O84 C110 1.299(13) .
O85 C110 1.276(14) .
O86 C112 1.243(14) .
O87 C112 1.267(15) .
O88 C116 1.255(15) .
O89 C116 1.259(15) .
O90 H90A 0.9800 .
O91 H91D 0.9800 .
O92 C120 1.262(16) .
O93 C120 1.280(16) .
O94 C122 1.264(15) .
O95 C122 1.305(15) .
O96 C126 1.261(14) .
O97 H97D 0.9800 .
O98 C124 1.213(16) .
O99 C124 1.335(15) .
O100 C126 1.271(15) .
O101 C132 1.27(2) .
O102 C132 1.24(2) .
O103 C128 1.266(13) .
O104 C128 1.269(14) .
O105 H10P 0.9800 .
O106 H10Q 0.9800 .
O107 C134 1.300(15) .
O108 C134 1.255(15) .
O109 C140 1.280(19) .
O110 C140 1.321(18) .
O111 C64 1.306(17) 3_565
O112 C130 1.341(16) .
O113 C130 1.234(16) .
O114 C58 1.282(15) 3_565
O115 C138 1.291(15) .
O116 C136 1.31(3) .
O117 C136 1.34(3) .
O118 C74 1.234(13) .
O119 C74 1.264(14) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.381(19) .
C2 C7 1.406(18) .
C3 C4 1.36(2) .
C3 H3A 0.9300 .
C4 C5 1.43(2) .
C4 H4A 0.9300 .
C5 C6 1.42(2) .
C5 H5A 0.9300 .
C6 C7 1.387(17) .
C6 C8 1.420(19) .
C8 H8A 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.361(19) .
C10 C15 1.384(18) .
C11 C12 1.44(2) .
C11 H11C 0.9300 .
C12 C13 1.33(2) .
C12 H12A 0.9300 .
C13 C14 1.44(2) .
C13 H13A 0.9300 .
C14 C15 1.418(17) .
C14 C16 1.426(19) .
C16 H16A 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C23 1.38(2) .
C18 C19 1.47(2) .
C19 C20 1.42(2) .
C19 H19A 0.9300 .
C20 C21 1.34(2) .
C20 H20A 0.9300 .
C21 C22 1.46(2) .
C21 H21A 0.9300 .
C22 C23 1.40(2) .
C22 C24 1.43(2) .
C24 H24A 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.389(19) .
C26 C31 1.436(18) .
C27 C28 1.48(2) .
C27 H27A 0.9300 .
C28 C29 1.387(19) .
C28 H28A 0.9300 .
C29 C30 1.407(18) .
C29 H29A 0.9300 .
C30 C31 1.436(18) .
C30 C32 1.446(18) .
C32 H32A 0.9300 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.397(19) .
C34 C39 1.402(18) .
C35 C36 1.44(2) .
C35 H35A 0.9300 .
C36 C37 1.337(19) .
C36 H36A 0.9300 .
C37 C38 1.396(19) .
C37 H37A 0.9300 .
C38 C40 1.395(19) .
C38 C39 1.421(18) .
C40 H40A 0.9300 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 C43 1.320(18) .
C42 C47 1.449(17) .
C43 C44 1.416(19) .
C43 H43A 0.9300 .
C44 C45 1.345(18) .
C44 H44A 0.9300 .
C45 C46 1.420(19) .
C45 H45A 0.9300 .
C46 C48 1.421(18) .
C46 C47 1.441(18) .
C48 H48A 0.9300 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C51 1.351(16) .
C50 C55 1.409(17) .
C51 C52 1.431(17) .
C51 H51A 0.9300 .
C52 C53 1.351(18) .
C52 H52A 0.9300 .
C53 C54 1.393(18) .
C53 H53A 0.9300 .
C54 C56 1.431(18) .
C54 C55 1.463(17) .
C56 H56A 0.9300 .
C57 C58 1.504(18) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 O114 1.282(15) 3_565
C59 C60 1.508(17) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C61 C62 1.53(2) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C63 C64 1.47(2) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 O111 1.306(17) 3_565
C64 Nd21 2.870(17) 3_565
C65 C66 1.570(19) .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C67 C68 1.542(19) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C69 C70 1.482(19) .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C71 C72 1.60(3) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C73 C74 1.531(17) .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C75 C76 1.52(2) .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C77 C78 1.473(19) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C79 C80 1.495(18) .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C81 C82 1.58(2) .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C83 C84 1.50(2) .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C85 C86 1.54(2) .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C87 C88 1.496(19) .
C87 H87A 0.9600 .
C87 H87B 0.9600 .
C87 H87C 0.9600 .
C89 C90 1.48(2) .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C91 C92 1.530(18) .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C93 C94 1.49(2) .
C93 H93A 0.9600 .
C93 H93B 0.9600 .
C93 H93C 0.9600 .
C95 C96 1.465(19) .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C97 C98 1.524(19) .
C97 H97A 0.9600 .
C97 H97B 0.9600 .
C97 H97C 0.9600 .
C99 C100 1.51(2) .
C99 H99A 0.9600 .
C99 H99B 0.9600 .
C99 H99C 0.9600 .
C101 C102 1.47(2) .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C103 C104 1.494(17) .
C103 H10D 0.9600 .
C103 H10E 0.9600 .
C103 H10F 0.9600 .
C105 C106 1.484(18) .
C105 H10G 0.9600 .
C105 H10H 0.9600 .
C105 H10I 0.9600 .
C107 C108 1.52(2) .
C107 H10J 0.9600 .
C107 H10K 0.9600 .
C107 H10L 0.9600 .
C109 C110 1.445(16) .
C109 H10M 0.9600 .
C109 H10N 0.9600 .
C109 H10O 0.9600 .
C111 C112 1.462(18) .
C111 H11D 0.9600 .
C111 H11E 0.9600 .
C111 H11F 0.9600 .
C113 C114 1.487(19) .
C113 H11G 0.9600 .
C113 H11H 0.9600 .
C113 H11I 0.9600 .
C115 C116 1.50(2) .
C115 H11J 0.9600 .
C115 H11K 0.9600 .
C115 H11L 0.9600 .
C117 C118 1.526(19) .
C117 H11M 0.9600 .
C117 H11N 0.9600 .
C117 H11O 0.9600 .
C119 C120 1.53(2) .
C119 H11P 0.9600 .
C119 H11Q 0.9600 .
C119 H11R 0.9600 .
C121 C122 1.488(18) .
C121 H12B 0.9600 .
C121 H12C 0.9600 .
C121 H12D 0.9600 .
C123 C124 1.549(19) .
C123 H12E 0.9600 .
C123 H12F 0.9600 .
C123 H12G 0.9600 .
C125 C126 1.425(17) .
C125 H12H 0.9600 .
C125 H12I 0.9600 .
C125 H12J 0.9600 .
C127 C128 1.527(17) .
C127 H12K 0.9600 .
C127 H12L 0.9600 .
C127 H12M 0.9600 .
C129 C130 1.446(18) .
C129 H12N 0.9600 .
C129 H12O 0.9600 .
C129 H12P 0.9600 .
C131 C132 1.56(3) .
C131 H13B 0.9600 .
C131 H13C 0.9600 .
C131 H13D 0.9600 .
C133 C134 1.500(18) .
C133 H13E 0.9600 .
C133 H13F 0.9600 .
C133 H13G 0.9600 .
C135 C136 1.51(3) .
C135 H13H 0.9600 .
C135 H13I 0.9600 .
C135 H13J 0.9600 .
C137 C138 1.517(19) .
C137 H13K 0.9600 .
C137 H13L 0.9600 .
C137 H13M 0.9600 .
C138 O22 1.258(15) 3_565
C139 C140 1.51(2) .
C139 H13O 0.9600 .
C139 H13P 0.9600 .
C139 H13Q 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.859 0.265 0.099 13842 4200 ' '
