#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:05:03 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244376 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/63/1556352.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_1556352
loop_
_publ_author_name
'Camp, Clément'
'Guidal, Valentin'
'Biswas, Biplab'
'Pécaut, Jacques'
'Dubois, Lionel'
'Mazzanti, Marinella'
_publ_section_title
;
 Multielectron redox chemistry of lanthanide Schiff-base complexes
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2433
_journal_paper_doi               10.1039/C2SC20476B
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C177.5 H141.5 K9 N23.5 Nd3 O12'
_chemical_formula_weight         3580.26
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.395(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.6191(5)
_cell_length_b                   27.7932(8)
_cell_length_c                   19.0450(6)
_cell_measurement_reflns_used    20802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5042
_cell_measurement_theta_min      3.3043
_cell_volume                     8198.8(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
1 omega -25.00 74.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 25.2489 0.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
2 omega -104.00 -58.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -27.1239 179.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
3 omega -76.00 3.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -27.1239 -77.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
4 omega 65.00 101.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 25.2489 179.0000 -30.0000 36

#__ type_ start__ end____ width___ exp.time_
5 omega 57.00 94.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 25.2489 179.0000 150.0000 37

#__ type_ start__ end____ width___ exp.time_
6 omega -47.00 26.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 25.2489 -37.0000 -120.0000 73

#__ type_ start__ end____ width___ exp.time_
7 omega -52.00 40.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -27.2801 37.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
8 omega -75.00 -48.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -27.2801 110.0000 -49.0000 27

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83596
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.8206
_exptl_absorpt_correction_T_min  0.7280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3636
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.026
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.463(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2014
_refine_ls_number_reflns         40613
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+10.1541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                31026
_reflns_number_total             40613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20476b.txt
_cod_data_source_block           cc180
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C177.50 H141.50 K9 N23.50 Nd3 O12'
_cod_database_code               1556352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.05101(2) 0.45416(4) 0.103011(17) 0.02514(8) Uani 1 1 d . . .
Nd2 Nd 0.43840(2) 0.49921(4) 0.400839(18) 0.02545(8) Uani 1 1 d . . .
Nd3 Nd 0.76815(2) 0.46121(4) 0.735058(17) 0.02460(8) Uani 1 1 d . . .
K1 K 0.28420(11) 0.43848(7) 0.22873(8) 0.0358(4) Uani 1 1 d . . .
K2 K 0.11440(11) 0.50543(7) 0.33031(9) 0.0397(4) Uani 1 1 d . . .
K3 K 0.43789(11) 0.55807(7) 0.22892(8) 0.0395(4) Uani 1 1 d . . .
K4 K 0.54374(10) 0.45205(8) 0.59079(7) 0.0374(4) Uani 1 1 d . . .
K5 K 0.69474(11) 0.54603(7) 0.51203(9) 0.0380(4) Uani 1 1 d . . .
K6 K 0.78148(14) 0.33563(7) 0.57191(9) 0.0475(5) Uani 1 1 d . . .
K7 K 0.88882(13) 0.50518(7) 0.93225(10) 0.0511(5) Uani 1 1 d . . .
K8 K 0.93599(11) 0.36605(6) 0.90426(8) 0.0333(4) Uani 1 1 d . . .
K9 K 1.05019(18) 0.52693(10) 0.72138(19) 0.0772(13) Uani 0.800(6) 1 d P . 1
K9B K 0.9879(7) 0.5456(3) 0.7862(5) 0.053(4) Uani 0.200(6) 1 d P . 2
O1 O 0.0471(3) 0.51023(17) 0.0085(2) 0.0357(12) Uani 1 1 d . . .
O2 O 0.1126(3) 0.43652(17) 0.2294(2) 0.0309(11) Uani 1 1 d . . .
N1 N -0.0052(4) 0.5365(2) 0.1449(3) 0.0294(13) Uani 1 1 d . . .
N2 N -0.0626(4) 0.4486(2) 0.1785(3) 0.0285(12) Uani 1 1 d . . .
C1 C 0.0715(5) 0.5552(2) 0.0094(3) 0.0281(15) Uani 1 1 d . . .
C2 C 0.1250(6) 0.5707(3) -0.0401(4) 0.045(2) Uani 1 1 d . . .
H2 H 0.1447 0.5483 -0.0705 0.053 Uiso 1 1 calc R . .
C3 C 0.1491(7) 0.6183(3) -0.0448(5) 0.057(3) Uani 1 1 d . . .
H3 H 0.1863 0.6272 -0.0770 0.069 Uiso 1 1 calc R . .
C4 C 0.1181(6) 0.6531(3) -0.0015(4) 0.050(2) Uani 1 1 d . . .
H4 H 0.1323 0.6854 -0.0053 0.060 Uiso 1 1 calc R . .
C5 C 0.0654(5) 0.6379(3) 0.0474(4) 0.0378(18) Uani 1 1 d . . .
H5 H 0.0432 0.6608 0.0756 0.045 Uiso 1 1 calc R . .
C6 C 0.0441(5) 0.5895(2) 0.0565(3) 0.0262(15) Uani 1 1 d . . .
C7 C -0.0014(5) 0.5780(3) 0.1154(4) 0.0319(16) Uani 1 1 d . . .
H7 H -0.0309 0.6031 0.1341 0.038 Uiso 1 1 calc R . .
C8 C -0.0408(4) 0.5316(2) 0.2103(3) 0.0249(14) Uani 1 1 d . . .
C9 C -0.0407(5) 0.5690(3) 0.2579(4) 0.0361(17) Uani 1 1 d . . .
H9 H -0.0222 0.5994 0.2459 0.043 Uiso 1 1 calc R . .
C10 C -0.0684(5) 0.5616(3) 0.3246(4) 0.0425(19) Uani 1 1 d . . .
H10 H -0.0696 0.5871 0.3561 0.051 Uiso 1 1 calc R . .
C11 C -0.0937(5) 0.5164(3) 0.3426(4) 0.0378(17) Uani 1 1 d . . .
H11 H -0.1107 0.5112 0.3870 0.045 Uiso 1 1 calc R . .
C12 C -0.0941(4) 0.4783(3) 0.2953(4) 0.0323(15) Uani 1 1 d . . .
H12 H -0.1125 0.4482 0.3087 0.039 Uiso 1 1 calc R . .
C13 C -0.0677(4) 0.4836(2) 0.2271(4) 0.0288(15) Uani 1 1 d . . .
C14 C -0.0695(5) 0.3995(2) 0.2026(3) 0.0300(15) Uani 1 1 d . . .
H14 H -0.1262 0.3959 0.2189 0.036 Uiso 1 1 calc R . .
C15 C -0.0019(5) 0.3843(2) 0.2626(3) 0.0309(15) Uani 1 1 d . . .
C16 C -0.0224(5) 0.3496(3) 0.3100(4) 0.0368(17) Uani 1 1 d . . .
H16 H -0.0780 0.3370 0.3033 0.044 Uiso 1 1 calc R . .
C17 C 0.0334(6) 0.3324(3) 0.3663(4) 0.046(2) Uani 1 1 d . . .
H17 H 0.0164 0.3088 0.3962 0.055 Uiso 1 1 calc R . .
C18 C 0.1167(6) 0.3519(3) 0.3767(4) 0.052(2) Uani 1 1 d . . .
H18 H 0.1565 0.3412 0.4140 0.062 Uiso 1 1 calc R . .
C19 C 0.1393(6) 0.3869(3) 0.3318(4) 0.0417(19) Uani 1 1 d . . .
H19 H 0.1941 0.4004 0.3411 0.050 Uiso 1 1 calc R . .
C20 C 0.0844(6) 0.4036(3) 0.2727(3) 0.0351(18) Uani 1 1 d . . .
O21 O -0.0757(3) 0.43119(17) 0.0161(2) 0.0299(11) Uani 1 1 d . . .
O22 O 0.1965(3) 0.48269(17) 0.1173(2) 0.0304(11) Uani 1 1 d . . .
N21 N 0.0174(4) 0.3689(2) 0.1133(3) 0.0285(13) Uani 1 1 d . . .
N22 N 0.1456(4) 0.3962(2) 0.0378(3) 0.0335(14) Uani 1 1 d . . .
C21 C -0.1437(5) 0.4033(2) 0.0256(3) 0.0279(14) Uani 1 1 d . . .
C22 C -0.2183(5) 0.4038(3) -0.0231(4) 0.0310(16) Uani 1 1 d . . .
H22 H -0.2199 0.4247 -0.0614 0.037 Uiso 1 1 calc R . .
C23 C -0.2903(5) 0.3754(3) -0.0187(4) 0.0388(18) Uani 1 1 d . . .
H23 H -0.3372 0.3767 -0.0540 0.047 Uiso 1 1 calc R . .
C24 C -0.2918(6) 0.3456(3) 0.0375(4) 0.048(2) Uani 1 1 d . . .
H24 H -0.3405 0.3273 0.0427 0.058 Uiso 1 1 calc R . .
C25 C -0.2177(5) 0.3432(3) 0.0879(4) 0.0394(18) Uani 1 1 d . . .
H25 H -0.2177 0.3222 0.1260 0.047 Uiso 1 1 calc R . .
C26 C -0.1442(5) 0.3709(2) 0.0831(4) 0.0289(15) Uani 1 1 d . . .
C27 C -0.0660(5) 0.3640(2) 0.1393(4) 0.0308(16) Uani 1 1 d . . .
H27 H -0.0690 0.3313 0.1580 0.037 Uiso 1 1 calc R . .
C28 C 0.0348(5) 0.3396(2) 0.0604(4) 0.0317(17) Uani 1 1 d . . .
C29 C -0.0129(5) 0.2968(2) 0.0386(4) 0.0401(19) Uani 1 1 d . . .
H29 H -0.0588 0.2878 0.0624 0.048 Uiso 1 1 calc R . .
C30 C 0.0074(6) 0.2689(3) -0.0164(4) 0.044(2) Uani 1 1 d . . .
H30 H -0.0240 0.2409 -0.0278 0.053 Uiso 1 1 calc R . .
C31 C 0.0734(6) 0.2813(3) -0.0555(4) 0.044(2) Uani 1 1 d . . .
H31 H 0.0860 0.2626 -0.0934 0.053 Uiso 1 1 calc R . .
C32 C 0.1191(5) 0.3224(2) -0.0356(4) 0.0382(18) Uani 1 1 d . . .
H32 H 0.1635 0.3312 -0.0613 0.046 Uiso 1 1 calc R . .
C33 C 0.1034(5) 0.3516(2) 0.0200(4) 0.0304(16) Uani 1 1 d . . .
C34 C 0.2198(5) 0.4054(3) 0.0165(4) 0.0372(17) Uani 1 1 d . . .
H34 H 0.2452 0.3803 -0.0058 0.045 Uiso 1 1 calc R . .
C35 C 0.2671(4) 0.4499(3) 0.0234(3) 0.0295(15) Uani 1 1 d . . .
C36 C 0.3312(5) 0.4564(3) -0.0203(4) 0.0426(17) Uani 1 1 d . . .
H36 H 0.3416 0.4317 -0.0511 0.051 Uiso 1 1 calc R . .
C37 C 0.3791(5) 0.4972(3) -0.0199(4) 0.0465(19) Uani 1 1 d . . .
H37 H 0.4204 0.5003 -0.0506 0.056 Uiso 1 1 calc R . .
C38 C 0.3663(5) 0.5343(3) 0.0266(4) 0.0426(19) Uani 1 1 d . . .
H38 H 0.3986 0.5624 0.0271 0.051 Uiso 1 1 calc R . .
C39 C 0.3046(5) 0.5287(3) 0.0721(4) 0.0364(17) Uani 1 1 d . . .
H39 H 0.2965 0.5533 0.1038 0.044 Uiso 1 1 calc R . .
C40 C 0.2537(4) 0.4868(2) 0.0718(3) 0.0287(15) Uani 1 1 d . . .
O41 O 0.4443(3) 0.4524(2) 0.2942(2) 0.0435(13) Uani 1 1 d . . .
O42 O 0.5245(3) 0.52904(16) 0.5080(2) 0.0264(10) Uani 1 1 d . . .
N41 N 0.5797(4) 0.5190(2) 0.3357(3) 0.0345(15) Uani 1 1 d . . .
N42 N 0.4757(4) 0.5842(2) 0.3848(3) 0.0294(14) Uani 1 1 d . . .
C41 C 0.5073(5) 0.4249(3) 0.2774(4) 0.042(2) Uani 1 1 d . . .
C42 C 0.4884(6) 0.3773(4) 0.2530(5) 0.067(3) Uani 1 1 d . . .
H42 H 0.4323 0.3656 0.2512 0.080 Uiso 1 1 calc R . .
C43 C 0.5514(7) 0.3480(4) 0.2318(5) 0.076(3) Uani 1 1 d . . .
H43 H 0.5372 0.3170 0.2161 0.091 Uiso 1 1 calc R . .
C44 C 0.6393(6) 0.3646(3) 0.2334(4) 0.050(2) Uani 1 1 d . . .
H44 H 0.6825 0.3454 0.2187 0.060 Uiso 1 1 calc R . .
C45 C 0.6543(6) 0.4090(3) 0.2570(4) 0.056(3) Uani 1 1 d . . .
H45 H 0.7103 0.4206 0.2578 0.067 Uiso 1 1 calc R . .
C46 C 0.5929(5) 0.4409(3) 0.2815(3) 0.0386(19) Uani 1 1 d . . .
C47 C 0.6224(5) 0.4877(3) 0.3070(4) 0.0418(19) Uani 1 1 d . . .
H47 H 0.6791 0.4956 0.3017 0.050 Uiso 1 1 calc R . .
C48 C 0.6168(5) 0.5644(3) 0.3542(4) 0.0384(18) Uani 1 1 d . . .
C49 C 0.7029(6) 0.5779(4) 0.3488(5) 0.053(2) Uani 1 1 d . . .
H49 H 0.7390 0.5560 0.3300 0.063 Uiso 1 1 calc R . .
C50 C 0.7346(6) 0.6217(4) 0.3702(5) 0.058(2) Uani 1 1 d . . .
H50 H 0.7916 0.6298 0.3664 0.070 Uiso 1 1 calc R . .
C51 C 0.6818(6) 0.6535(4) 0.3970(5) 0.061(3) Uani 1 1 d . . .
H51 H 0.7035 0.6836 0.4110 0.074 Uiso 1 1 calc R . .
C52 C 0.5971(5) 0.6431(3) 0.4046(5) 0.047(2) Uani 1 1 d . . .
H52 H 0.5639 0.6656 0.4252 0.056 Uiso 1 1 calc R . .
C53 C 0.5596(5) 0.5975(3) 0.3808(4) 0.0342(17) Uani 1 1 d . . .
C54 C 0.4302(4) 0.6131(2) 0.4322(3) 0.0248(15) Uani 1 1 d . . .
H54 H 0.4289 0.6464 0.4154 0.030 Uiso 1 1 calc R . .
C55 C 0.4748(4) 0.6124(2) 0.5088(3) 0.0301(15) Uani 1 1 d . . .
C56 C 0.4750(5) 0.6554(3) 0.5469(4) 0.0411(19) Uani 1 1 d . . .
H56 H 0.4473 0.6822 0.5252 0.049 Uiso 1 1 calc R . .
C57 C 0.5157(6) 0.6594(3) 0.6170(4) 0.052(2) Uani 1 1 d . . .
H57 H 0.5167 0.6884 0.6414 0.062 Uiso 1 1 calc R . .
C58 C 0.5541(5) 0.6187(3) 0.6485(4) 0.045(2) Uani 1 1 d . . .
H58 H 0.5782 0.6197 0.6958 0.054 Uiso 1 1 calc R . .
C59 C 0.5571(5) 0.5764(3) 0.6104(4) 0.0378(19) Uani 1 1 d . . .
H59 H 0.5872 0.5504 0.6321 0.045 Uiso 1 1 calc R . .
C60 C 0.5172(4) 0.5709(2) 0.5411(3) 0.0295(15) Uani 1 1 d . . .
O61 O 0.3182(3) 0.52367(16) 0.3116(2) 0.0271(10) Uani 1 1 d . . .
O62 O 0.4989(3) 0.42759(17) 0.4531(3) 0.0351(12) Uani 1 1 d . . .
N61 N 0.3342(4) 0.5472(2) 0.4543(3) 0.0273(13) Uani 1 1 d . . .
N62 N 0.3210(3) 0.4503(2) 0.4623(3) 0.0305(13) Uani 1 1 d . . .
C61 C 0.2769(4) 0.5652(2) 0.3047(3) 0.0238(13) Uani 1 1 d . . .
C62 C 0.2209(4) 0.5743(3) 0.2406(4) 0.0319(16) Uani 1 1 d . . .
H62 H 0.2132 0.5505 0.2059 0.038 Uiso 1 1 calc R . .
C63 C 0.1775(5) 0.6180(3) 0.2292(4) 0.0381(18) Uani 1 1 d . . .
H63 H 0.1430 0.6233 0.1864 0.046 Uiso 1 1 calc R . .
C64 C 0.1850(5) 0.6535(3) 0.2806(4) 0.0404(19) Uani 1 1 d . . .
H64 H 0.1557 0.6826 0.2733 0.048 Uiso 1 1 calc R . .
C65 C 0.2373(4) 0.6441(2) 0.3428(4) 0.0328(16) Uani 1 1 d . . .
H65 H 0.2424 0.6678 0.3777 0.039 Uiso 1 1 calc R . .
C66 C 0.2830(4) 0.6017(2) 0.3571(3) 0.0245(14) Uani 1 1 d . . .
C67 C 0.3364(4) 0.5957(2) 0.4305(3) 0.0219(13) Uani 1 1 d . . .
H67 H 0.3093 0.6156 0.4639 0.026 Uiso 1 1 calc R . .
C68 C 0.2580(5) 0.5297(3) 0.4684(4) 0.0325(16) Uani 1 1 d . . .
C69 C 0.1831(5) 0.5588(3) 0.4756(4) 0.0330(16) Uani 1 1 d . . .
H69 H 0.1866 0.5920 0.4707 0.040 Uiso 1 1 calc R . .
C70 C 0.1078(6) 0.5388(3) 0.4892(4) 0.050(2) Uani 1 1 d . . .
H70 H 0.0615 0.5589 0.4946 0.060 Uiso 1 1 calc R . .
C71 C 0.0976(6) 0.4901(4) 0.4954(5) 0.066(3) Uani 1 1 d . . .
H71 H 0.0451 0.4771 0.5039 0.079 Uiso 1 1 calc R . .
C72 C 0.1673(6) 0.4610(3) 0.4886(5) 0.063(3) Uani 1 1 d . . .
H72 H 0.1611 0.4279 0.4933 0.076 Uiso 1 1 calc R . .
C73 C 0.2468(5) 0.4791(3) 0.4748(5) 0.044(2) Uani 1 1 d . . .
C74 C 0.3207(6) 0.4053(3) 0.4776(7) 0.075(3) Uani 1 1 d . . .
H74 H 0.2746 0.3939 0.4992 0.090 Uiso 1 1 calc R . .
C75 C 0.3870(6) 0.3704(3) 0.4639(6) 0.059(3) Uani 1 1 d . . .
C76 C 0.3636(7) 0.3212(3) 0.4655(7) 0.091(4) Uani 1 1 d . . .
H76 H 0.3092 0.3127 0.4763 0.109 Uiso 1 1 calc R . .
C77 C 0.4219(8) 0.2855(3) 0.4511(7) 0.091(4) Uani 1 1 d . . .
H77 H 0.4074 0.2532 0.4546 0.109 Uiso 1 1 calc R . .
C78 C 0.5018(7) 0.2984(3) 0.4314(7) 0.078(4) Uani 1 1 d . . .
H78 H 0.5388 0.2747 0.4184 0.094 Uiso 1 1 calc R . .
C79 C 0.5256(6) 0.3451(3) 0.4311(5) 0.055(2) Uani 1 1 d . . .
H79 H 0.5799 0.3527 0.4192 0.067 Uiso 1 1 calc R . .
C80 C 0.4710(6) 0.3833(3) 0.4484(4) 0.046(2) Uani 1 1 d . . .
O81 O 0.6165(3) 0.46142(19) 0.7239(2) 0.0326(10) Uani 1 1 d . . .
O82 O 0.9047(3) 0.44787(17) 0.8181(2) 0.0304(10) Uani 1 1 d . . .
N81 N 0.7141(4) 0.37648(19) 0.7707(3) 0.0278(12) Uani 1 1 d . . .
N82 N 0.8480(4) 0.39154(19) 0.6969(3) 0.0286(12) Uani 1 1 d . . .
C81 C 0.5559(5) 0.4424(3) 0.7575(3) 0.0323(16) Uani 1 1 d . . .
C82 C 0.4815(5) 0.4682(3) 0.7647(4) 0.047(2) Uani 1 1 d . . .
H82 H 0.4772 0.5000 0.7496 0.056 Uiso 1 1 calc R . .
C83 C 0.4146(6) 0.4480(4) 0.7934(5) 0.060(2) Uani 1 1 d . . .
H83 H 0.3653 0.4662 0.7969 0.072 Uiso 1 1 calc R . .
C84 C 0.4186(6) 0.4014(4) 0.8172(5) 0.063(3) Uani 1 1 d . . .
H84 H 0.3728 0.3881 0.8373 0.075 Uiso 1 1 calc R . .
C85 C 0.4908(6) 0.3746(3) 0.8111(4) 0.049(2) Uani 1 1 d . . .
H85 H 0.4930 0.3428 0.8262 0.059 Uiso 1 1 calc R . .
C86 C 0.5618(5) 0.3942(3) 0.7825(4) 0.0322(16) Uani 1 1 d . . .
C87 C 0.6368(5) 0.3638(2) 0.7826(4) 0.0317(15) Uani 1 1 d . . .
H87 H 0.6291 0.3315 0.7924 0.038 Uiso 1 1 calc R . .
C88 C 0.7816(5) 0.3420(2) 0.7781(3) 0.0273(14) Uani 1 1 d . . .
C89 C 0.7822(5) 0.3024(2) 0.8215(4) 0.0346(17) Uani 1 1 d . . .
H89 H 0.7363 0.2976 0.8473 0.042 Uiso 1 1 calc R . .
C90 C 0.8495(5) 0.2693(3) 0.8279(4) 0.0400(18) Uani 1 1 d . . .
H90 H 0.8482 0.2425 0.8568 0.048 Uiso 1 1 calc R . .
C91 C 0.9186(5) 0.2771(3) 0.7903(4) 0.0381(18) Uani 1 1 d . . .
H91 H 0.9641 0.2552 0.7937 0.046 Uiso 1 1 calc R . .
C92 C 0.9197(5) 0.3177(2) 0.7473(4) 0.0300(15) Uani 1 1 d . . .
H92 H 0.9673 0.3227 0.7235 0.036 Uiso 1 1 calc R . .
C93 C 0.8517(4) 0.3514(2) 0.7383(3) 0.0267(14) Uani 1 1 d . . .
C94 C 0.9289(4) 0.4087(2) 0.6762(3) 0.0257(14) Uani 1 1 d . . .
H94 H 0.9513 0.3832 0.6479 0.031 Uiso 1 1 calc R . .
C95 C 0.9996(4) 0.4198(2) 0.7385(4) 0.0324(16) Uani 1 1 d . . .
C96 C 1.0860(5) 0.4124(3) 0.7266(5) 0.046(2) Uani 1 1 d . . .
H96 H 1.0967 0.3986 0.6842 0.055 Uiso 1 1 calc R A 1
C97 C 1.1546(5) 0.4249(3) 0.7754(5) 0.051(2) Uani 1 1 d . . .
H97 H 1.2110 0.4208 0.7657 0.061 Uiso 1 1 calc R . 1
C98 C 1.1384(5) 0.4433(3) 0.8380(5) 0.054(2) Uani 1 1 d . . .
H98 H 1.1845 0.4514 0.8719 0.064 Uiso 1 1 calc R B 1
C99 C 1.0547(5) 0.4504(3) 0.8533(4) 0.0390(17) Uani 1 1 d . . .
H99 H 1.0460 0.4622 0.8975 0.047 Uiso 1 1 calc R C 1
C100 C 0.9816(5) 0.4399(2) 0.8022(4) 0.0305(15) Uani 1 1 d . . .
O101 O 0.7190(3) 0.46368(17) 0.6047(2) 0.0267(9) Uani 1 1 d . . .
O102 O 0.7445(3) 0.49520(18) 0.8429(2) 0.0321(10) Uani 1 1 d . . .
N101 N 0.8829(3) 0.49266(19) 0.6681(3) 0.0279(12) Uani 1 1 d . . .
N102 N 0.7751(4) 0.5546(2) 0.7245(3) 0.0291(13) Uani 1 1 d . . .
C101 C 0.7611(4) 0.4458(2) 0.5544(3) 0.0281(14) Uani 1 1 d . . .
C102 C 0.7154(5) 0.4309(3) 0.4881(3) 0.0351(16) Uani 1 1 d . . .
H102 H 0.6559 0.4352 0.4806 0.042 Uiso 1 1 calc R . .
C103 C 0.7544(5) 0.4109(3) 0.4354(3) 0.0344(16) Uani 1 1 d . . .
H103 H 0.7214 0.4025 0.3930 0.041 Uiso 1 1 calc R . .
C104 C 0.8416(6) 0.4030(3) 0.4438(4) 0.0391(18) Uani 1 1 d . . .
H104 H 0.8679 0.3880 0.4086 0.047 Uiso 1 1 calc R . .
C105 C 0.8904(5) 0.4184(3) 0.5073(4) 0.0344(16) Uani 1 1 d . . .
H105 H 0.9499 0.4137 0.5134 0.041 Uiso 1 1 calc R . .
C106 C 0.8520(5) 0.4404(2) 0.5614(3) 0.0304(15) Uani 1 1 d . . .
C107 C 0.9119(4) 0.4532(3) 0.6280(3) 0.0292(14) Uani 1 1 d . . .
H107 H 0.9673 0.4627 0.6132 0.035 Uiso 1 1 calc R . 1
C108 C 0.8663(5) 0.5356(2) 0.6347(3) 0.0275(14) Uani 1 1 d . . .
C109 C 0.8967(5) 0.5487(3) 0.5714(4) 0.0358(17) Uani 1 1 d . . .
H109 H 0.9299 0.5268 0.5498 0.043 Uiso 1 1 calc R D 1
C110 C 0.8789(5) 0.5937(3) 0.5392(4) 0.0423(19) Uani 1 1 d . . .
H110 H 0.9021 0.6014 0.4980 0.051 Uiso 1 1 calc R . .
C111 C 0.8284(6) 0.6259(3) 0.5678(4) 0.044(2) Uani 1 1 d . . .
H111 H 0.8159 0.6555 0.5460 0.053 Uiso 1 1 calc R . .
C112 C 0.7953(5) 0.6144(2) 0.6303(4) 0.0368(17) Uani 1 1 d . . .
H112 H 0.7604 0.6364 0.6499 0.044 Uiso 1 1 calc R . .
C113 C 0.8136(5) 0.5704(2) 0.6638(3) 0.0277(14) Uani 1 1 d . . .
C114 C 0.7427(5) 0.5854(3) 0.7629(4) 0.0314(16) Uani 1 1 d . . .
H114 H 0.7503 0.6175 0.7515 0.038 Uiso 1 1 calc R . .
C115 C 0.6948(5) 0.5765(2) 0.8227(3) 0.0299(15) Uani 1 1 d . . .
C116 C 0.6463(6) 0.6143(3) 0.8460(4) 0.050(2) Uani 1 1 d . . .
H116 H 0.6482 0.6442 0.8245 0.061 Uiso 1 1 calc R . .
C117 C 0.5957(6) 0.6086(4) 0.8996(5) 0.060(3) Uani 1 1 d . . .
H117 H 0.5632 0.6342 0.9133 0.072 Uiso 1 1 calc R . .
C118 C 0.5939(7) 0.5642(4) 0.9332(5) 0.060(3) Uani 1 1 d . . .
H118 H 0.5599 0.5602 0.9695 0.071 Uiso 1 1 calc R . .
C119 C 0.6418(5) 0.5264(3) 0.9132(4) 0.0415(19) Uani 1 1 d . . .
H119 H 0.6400 0.4972 0.9368 0.050 Uiso 1 1 calc R . .
C120 C 0.6940(4) 0.5304(2) 0.8577(3) 0.0284(15) Uani 1 1 d . . .
N121 N 0.2770(5) 0.3311(3) 0.2354(4) 0.060(2) Uani 1 1 d . . .
C121 C 0.2013(6) 0.3204(3) 0.1987(5) 0.060(3) Uani 1 1 d . . .
H121 H 0.1710 0.3449 0.1734 0.072 Uiso 1 1 calc R . .
C122 C 0.1662(11) 0.2770(4) 0.1959(9) 0.155(6) Uani 1 1 d U . .
H122 H 0.1130 0.2717 0.1690 0.186 Uiso 1 1 calc R . .
C123 C 0.2068(12) 0.2411(5) 0.2313(10) 0.165(6) Uani 1 1 d U . .
H123 H 0.1835 0.2103 0.2282 0.198 Uiso 1 1 calc R . .
C124 C 0.2838(12) 0.2498(5) 0.2728(10) 0.167(6) Uani 1 1 d U . .
H124 H 0.3128 0.2257 0.3001 0.200 Uiso 1 1 calc R . .
C125 C 0.3152(8) 0.2944(4) 0.2720(7) 0.090(4) Uani 1 1 d . . .
H125 H 0.3679 0.3003 0.2993 0.108 Uiso 1 1 calc R . .
N122 N 0.5754(5) 0.5385(3) 0.1470(3) 0.0490(18) Uani 1 1 d . . .
C126 C 0.5758(6) 0.4958(3) 0.1141(4) 0.050(2) Uani 1 1 d . . .
H126 H 0.5234 0.4809 0.0988 0.060 Uiso 1 1 calc R . .
C127 C 0.6517(7) 0.4732(3) 0.1021(4) 0.060(3) Uani 1 1 d . . .
H127 H 0.6495 0.4439 0.0784 0.072 Uiso 1 1 calc R . .
C128 C 0.7285(7) 0.4935(4) 0.1246(5) 0.069(3) Uani 1 1 d . . .
H128 H 0.7797 0.4783 0.1175 0.083 Uiso 1 1 calc R . .
C129 C 0.7293(7) 0.5363(4) 0.1575(6) 0.071(3) Uani 1 1 d . . .
H129 H 0.7815 0.5513 0.1733 0.085 Uiso 1 1 calc R . .
C130 C 0.6533(6) 0.5576(4) 0.1677(5) 0.058(2) Uani 1 1 d . . .
H130 H 0.6557 0.5873 0.1904 0.070 Uiso 1 1 calc R . .
N123 N 0.4087(6) 0.6428(3) 0.1425(4) 0.059(2) Uani 1 1 d . . .
C131 C 0.3375(7) 0.6644(3) 0.1144(5) 0.058(2) Uani 1 1 d . . .
H131 H 0.2856 0.6482 0.1153 0.070 Uiso 1 1 calc R . .
C132 C 0.3342(7) 0.7085(3) 0.0843(5) 0.062(3) Uani 1 1 d . . .
H132 H 0.2820 0.7215 0.0637 0.074 Uiso 1 1 calc R . .
C133 C 0.4094(9) 0.7335(4) 0.0852(6) 0.083(4) Uani 1 1 d . . .
H133 H 0.4100 0.7645 0.0665 0.100 Uiso 1 1 calc R . .
C134 C 0.4855(9) 0.7111(5) 0.1150(7) 0.097(4) Uani 1 1 d . . .
H134 H 0.5383 0.7268 0.1161 0.116 Uiso 1 1 calc R . .
C135 C 0.4816(5) 0.6665(3) 0.1421(3) 0.079(3) Uani 1 1 d . . .
H135 H 0.5327 0.6518 0.1615 0.094 Uiso 1 1 calc R . .
N124 N 0.4033(5) 0.4038(3) 0.6320(3) 0.055(4) Uani 0.50 1 d PR . .
C136 C 0.3270(5) 0.4300(3) 0.6210(3) 0.071(6) Uani 0.50 1 d PR . .
H136 H 0.3285 0.4629 0.6121 0.086 Uiso 0.50 1 calc PR . .
C137 C 0.2483(5) 0.4071(3) 0.6234(3) 0.098(9) Uani 0.50 1 d PR . .
H137 H 0.1972 0.4246 0.6161 0.117 Uiso 0.50 1 calc PR . .
C138 C 0.2460(5) 0.3580(3) 0.6368(3) 0.084(7) Uani 0.50 1 d PR . .
H138 H 0.1933 0.3427 0.6384 0.100 Uiso 0.50 1 calc PR . .
C139 C 0.3223(5) 0.3318(3) 0.6477(3) 0.107(10) Uani 0.50 1 d PR . .
H139 H 0.3208 0.2989 0.6567 0.129 Uiso 0.50 1 calc PR . .
C140 C 0.4010(5) 0.3547(3) 0.6454(3) 0.083(7) Uani 0.50 1 d PR . .
H140 H 0.4521 0.3372 0.6527 0.100 Uiso 0.50 1 calc PR . .
N125 N 0.9389(6) 0.2810(3) 0.5762(4) 0.065(2) Uani 1 1 d . . .
C141 C 1.0113(10) 0.2902(4) 0.5474(6) 0.087(4) Uani 1 1 d . . .
H141 H 1.0204 0.3215 0.5328 0.104 Uiso 1 1 calc R . .
C142 C 1.0729(10) 0.2563(6) 0.5382(7) 0.106(5) Uani 1 1 d . . .
H142 H 1.1222 0.2645 0.5183 0.128 Uiso 1 1 calc R . .
C143 C 1.0594(11) 0.2095(5) 0.5591(7) 0.107(5) Uani 1 1 d . . .
H143 H 1.0995 0.1854 0.5542 0.129 Uiso 1 1 calc R . .
C144 C 0.9822(12) 0.1995(5) 0.5884(7) 0.107(5) Uani 1 1 d . . .
H144 H 0.9684 0.1686 0.6016 0.128 Uiso 1 1 calc R . .
C145 C 0.9309(8) 0.2364(4) 0.5961(6) 0.075(3) Uani 1 1 d . . .
H145 H 0.8827 0.2298 0.6186 0.090 Uiso 1 1 calc R . .
N126 N 0.7499(7) 0.2693(3) 0.4542(5) 0.0814(17) Uani 1 1 d . . .
C146 C 0.7325(9) 0.2257(4) 0.4632(6) 0.0814(17) Uani 1 1 d . . .
H146 H 0.7090 0.2184 0.5044 0.098 Uiso 1 1 calc R . .
C147 C 0.7441(9) 0.1878(4) 0.4195(6) 0.0814(17) Uani 1 1 d . . .
H147 H 0.7147 0.1589 0.4224 0.098 Uiso 1 1 calc R E 1
C148 C 0.7966(19) 0.1939(9) 0.3751(12) 0.0814(17) Uani 0.501(10) 1 d P . 1
H148 H 0.8189 0.1679 0.3526 0.098 Uiso 0.501(10) 1 calc PR . 1
C149 C 0.8196(18) 0.2402(8) 0.3613(12) 0.0814(17) Uani 0.501(10) 1 d P . 1
H149 H 0.8422 0.2476 0.3198 0.098 Uiso 0.501(10) 1 calc PR . 1
C150 C 0.809(2) 0.2750(8) 0.4092(12) 0.0814(17) Uani 0.501(10) 1 d P . 1
H150 H 0.8422 0.3029 0.4109 0.098 Uiso 0.501(10) 1 calc PR . 1
C48B C 0.7246(19) 0.2001(8) 0.3495(12) 0.0814(17) Uani 0.499(10) 1 d P . 2
H48B H 0.7152 0.1765 0.3147 0.098 Uiso 0.499(10) 1 calc PR . 2
C49B C 0.7189(18) 0.2497(8) 0.3314(12) 0.0814(17) Uani 0.499(10) 1 d P . 2
H49B H 0.6994 0.2595 0.2855 0.098 Uiso 0.499(10) 1 calc PR . 2
C50B C 0.742(2) 0.2811(8) 0.3816(12) 0.0814(17) Uani 0.499(10) 1 d P . 2
H50B H 0.7538 0.3125 0.3688 0.098 Uiso 0.499(10) 1 calc PR . 2
N127 N 0.6462(7) 0.2881(4) 0.6282(4) 0.089(3) Uani 1 1 d . . .
C151 C 0.6686(9) 0.2554(3) 0.6769(5) 0.074(3) Uani 1 1 d . . .
H151 H 0.7272 0.2502 0.6907 0.088 Uiso 1 1 calc R . .
C152 C 0.6101(10) 0.2278(4) 0.7092(6) 0.076(4) Uani 1 1 d . . .
H152 H 0.6290 0.2022 0.7386 0.091 Uiso 1 1 calc R F 1
C153 C 0.5219(18) 0.2397(11) 0.6964(14) 0.064(7) Uani 0.565(19) 1 d P . 1
H153 H 0.4814 0.2208 0.7154 0.077 Uiso 0.565(19) 1 calc PR . 1
C154 C 0.4951(13) 0.2799(9) 0.6551(11) 0.075(7) Uani 0.565(19) 1 d P . 1
H154 H 0.4374 0.2891 0.6506 0.090 Uiso 0.565(19) 1 calc PR . 1
C155 C 0.5516(14) 0.3061(7) 0.6214(9) 0.063(6) Uani 0.565(19) 1 d P . 1
H155 H 0.5340 0.3335 0.5954 0.075 Uiso 0.565(19) 1 calc PR . 1
C53B C 0.532(3) 0.2254(15) 0.675(3) 0.082(14) Uani 0.435(19) 1 d P . 2
H53B H 0.4898 0.2055 0.6897 0.098 Uiso 0.435(19) 1 calc PR . 2
C54B C 0.5172(16) 0.2517(7) 0.6201(14) 0.051(6) Uani 0.435(19) 1 d P . 2
H54B H 0.4611 0.2534 0.5970 0.061 Uiso 0.435(19) 1 calc PR . 2
C55B C 0.5791(4) 0.2772(2) 0.5940(4) 0.054(7) Uani 0.435(19) 1 d P . 2
H55B H 0.5693 0.2869 0.5470 0.064 Uiso 0.435(19) 1 calc PR . 2
N128 N 0.8501(4) 0.5979(2) 0.9576(4) 0.149(4) Uani 1 1 d R . .
C156 C 0.7985(4) 0.6014(2) 1.0117(4) 0.149(4) Uani 1 1 d R . .
H156 H 0.7811 0.5736 1.0332 0.179 Uiso 1 1 calc R . .
C157 C 0.7731(4) 0.6463(2) 1.0336(4) 0.149(4) Uani 1 1 d R . .
H157 H 0.7386 0.6486 1.0698 0.179 Uiso 1 1 calc R . .
C158 C 0.7992(4) 0.6877(2) 1.0015(4) 0.149(4) Uani 1 1 d R . .
H158 H 0.7822 0.7177 1.0162 0.179 Uiso 1 1 calc R . .
C159 C 0.8508(4) 0.6843(2) 0.9474(4) 0.149(4) Uani 1 1 d R . .
H159 H 0.8683 0.7120 0.9259 0.179 Uiso 1 1 calc R . .
C160 C 0.8763(4) 0.6394(2) 0.9255(4) 0.149(4) Uani 1 1 d R . .
H160 H 0.9108 0.6371 0.8893 0.179 Uiso 1 1 calc R . .
N129 N 1.2186(8) 0.5497(4) 0.7258(6) 0.099(4) Uani 1 1 d . . .
C161 C 1.2586(9) 0.5633(5) 0.7859(6) 0.092(4) Uani 1 1 d . . .
H161 H 1.2284 0.5620 0.8249 0.111 Uiso 1 1 calc R G 1
C162 C 1.3443(10) 0.5801(5) 0.7973(8) 0.100(4) Uani 1 1 d . . .
H162 H 1.3709 0.5861 0.8430 0.120 Uiso 1 1 calc R . .
C163 C 1.3886(10) 0.5875(5) 0.7398(9) 0.103(4) Uani 1 1 d . . .
H163 H 1.4434 0.6011 0.7439 0.124 Uiso 1 1 calc R . .
C164 C 1.3454(9) 0.5733(5) 0.6768(7) 0.085(4) Uani 1 1 d . . .
H164 H 1.3747 0.5755 0.6374 0.102 Uiso 1 1 calc R . .
C165 C 1.2625(5) 0.5560(2) 0.6661(4) 0.078(3) Uani 1 1 d . . .
H165 H 1.2360 0.5486 0.6208 0.094 Uiso 1 1 calc R . .
N130 N 1.0313(5) 0.6251(2) 0.7413(4) 0.198(4) Uani 1 1 d R . .
C166 C 1.0542(5) 0.6496(2) 0.8046(4) 0.198(4) Uani 1 1 d R . .
H166 H 1.0724 0.6326 0.8459 0.238 Uiso 1 1 calc R H 2
C167 C 1.0499(5) 0.6995(2) 0.8062(4) 0.198(4) Uani 1 1 d R . .
H167 H 1.0653 0.7159 0.8485 0.238 Uiso 1 1 calc R . .
C168 C 1.0227(5) 0.7250(2) 0.7445(4) 0.198(4) Uani 1 1 d R . .
H168 H 1.0199 0.7584 0.7455 0.238 Uiso 1 1 calc R . .
C169 C 0.9998(5) 0.7005(2) 0.6812(4) 0.198(4) Uani 1 1 d R . .
H169 H 0.9816 0.7175 0.6400 0.238 Uiso 1 1 calc R . .
C170 C 1.0041(5) 0.6505(2) 0.6797(4) 0.198(4) Uani 1 1 d R . .
H170 H 0.9888 0.6341 0.6373 0.238 Uiso 1 1 calc R . .
N131 N 0.2904(13) 0.2186(10) 0.8049(13) 0.095(7) Uani 0.50 1 d P . .
C171 C 0.283(2) 0.2646(12) 0.8019(10) 0.097(11) Uani 0.50 1 d P . .
H171 H 0.3300 0.2846 0.8162 0.116 Uiso 0.50 1 calc PR . .
C172 C 0.204(3) 0.2829(8) 0.7768(14) 0.113(13) Uani 0.50 1 d P . .
H172 H 0.1941 0.3157 0.7811 0.136 Uiso 0.50 1 calc PR . .
C173 C 0.1463(15) 0.2579(11) 0.7495(16) 0.090(9) Uani 0.50 1 d P . .
H173 H 0.0976 0.2715 0.7238 0.108 Uiso 0.50 1 calc PR . .
C174 C 0.1533(18) 0.2125(11) 0.7565(11) 0.092(10) Uani 0.50 1 d P . .
H174 H 0.1062 0.1924 0.7438 0.110 Uiso 0.50 1 calc PR . .
C175 C 0.225(2) 0.1957(7) 0.7806(11) 0.093(10) Uani 0.50 1 d P . .
H175 H 0.2301 0.1624 0.7804 0.112 Uiso 0.50 1 calc PR . .
N132 N 0.4164(8) 0.3114(4) -0.0488(6) 0.094(3) Uani 1 1 d . . .
C176 C 0.3578(9) 0.2869(5) -0.0182(6) 0.088(4) Uani 1 1 d . . .
H176 H 0.3258 0.2631 -0.0438 0.106 Uiso 1 1 calc R . .
C177 C 0.3442(8) 0.2956(6) 0.0470(7) 0.112(6) Uani 1 1 d . . .
H177 H 0.3028 0.2779 0.0668 0.135 Uiso 1 1 calc R . .
C178 C 0.3882(9) 0.3292(6) 0.0853(7) 0.104(5) Uani 1 1 d . . .
H178 H 0.3774 0.3356 0.1313 0.125 Uiso 1 1 calc R . .
C179 C 0.4494(8) 0.3543(5) 0.0562(7) 0.084(4) Uani 1 1 d . . .
H179 H 0.4832 0.3772 0.0823 0.101 Uiso 1 1 calc R . .
C180 C 0.4597(6) 0.3450(3) -0.0122(5) 0.069(3) Uani 1 1 d . . .
H180 H 0.4991 0.3632 -0.0336 0.083 Uiso 1 1 calc R . .
N133 N 0.3756(6) 0.7155(3) 0.7623(5) 0.36(5) Uani 0.50 1 d PR . .
C181 C 0.4647(6) 0.7172(3) 0.7797(5) 0.131(16) Uani 0.50 1 d PR . .
H181 H 0.5004 0.7145 0.7445 0.157 Uiso 0.50 1 calc PR . .
C182 C 0.5004(6) 0.7231(3) 0.8499(5) 0.113(9) Uani 0.50 1 d PRU . .
H182 H 0.5601 0.7242 0.8616 0.136 Uiso 0.50 1 calc PR . .
C183 C 0.4471(6) 0.7271(3) 0.9026(5) 0.136(16) Uani 0.50 1 d PR . .
H183 H 0.4710 0.7310 0.9496 0.163 Uiso 0.50 1 calc PR . .
C184 C 0.3579(6) 0.7253(3) 0.8852(5) 0.131(16) Uani 0.50 1 d PR . .
H184 H 0.3222 0.7280 0.9205 0.157 Uiso 0.50 1 calc PR . .
C185 C 0.3222(6) 0.7195(3) 0.8150(5) 0.154(17) Uani 0.50 1 d PR . .
H185 H 0.2625 0.7183 0.8033 0.184 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Nd1 O22 78.44(16) . .
O1 Nd1 N2 122.76(18) . .
O22 Nd1 N2 135.29(16) . .
O1 Nd1 N21 135.45(18) . .
O22 Nd1 N21 121.62(18) . .
N2 Nd1 N21 73.1(2) . .
O1 Nd1 O21 74.02(16) . .
O22 Nd1 O21 145.35(15) . .
N2 Nd1 O21 78.35(17) . .
N21 Nd1 O21 69.15(17) . .
O1 Nd1 O2 145.08(15) . .
O22 Nd1 O2 73.48(15) . .
N2 Nd1 O2 68.95(16) . .
N21 Nd1 O2 78.13(17) . .
O21 Nd1 O2 139.09(15) . .
O1 Nd1 N22 90.29(18) . .
O22 Nd1 N22 70.77(17) . .
N2 Nd1 N22 138.14(19) . .
N21 Nd1 N22 65.1(2) . .
O21 Nd1 N22 88.60(17) . .
O2 Nd1 N22 99.48(17) . .
O1 Nd1 N1 71.33(17) . .
O22 Nd1 N1 91.51(18) . .
N2 Nd1 N1 64.88(19) . .
N21 Nd1 N1 137.9(2) . .
O21 Nd1 N1 99.07(17) . .
O2 Nd1 N1 88.91(16) . .
N22 Nd1 N1 157.0(2) . .
O1 Nd1 K7 38.83(13) . 1_454
O22 Nd1 K7 117.13(11) . 1_454
N2 Nd1 K7 93.86(13) . 1_454
N21 Nd1 K7 106.35(14) . 1_454
O21 Nd1 K7 37.58(11) . 1_454
O2 Nd1 K7 160.53(11) . 1_454
N22 Nd1 K7 99.53(13) . 1_454
N1 Nd1 K7 75.05(13) . 1_454
O1 Nd1 K1 116.39(13) . .
O22 Nd1 K1 37.95(11) . .
N2 Nd1 K1 107.96(12) . .
N21 Nd1 K1 91.94(14) . .
O21 Nd1 K1 157.83(11) . .
O2 Nd1 K1 39.12(11) . .
N22 Nd1 K1 72.46(13) . .
N1 Nd1 K1 102.83(13) . .
K7 Nd1 K1 154.98(4) 1_454 .
O1 Nd1 K2 119.83(11) . .
O22 Nd1 K2 72.54(10) . .
N2 Nd1 K2 62.76(12) . .
N21 Nd1 K2 104.54(14) . .
O21 Nd1 K2 140.29(12) . .
O2 Nd1 K2 30.95(11) . .
N22 Nd1 K2 125.49(13) . .
N1 Nd1 K2 58.34(12) . .
K7 Nd1 K2 133.03(3) 1_454 .
K1 Nd1 K2 53.92(3) . .
O62 Nd2 O41 81.07(18) . .
O62 Nd2 N61 122.62(19) . .
O41 Nd2 N61 138.29(17) . .
O62 Nd2 O42 77.72(15) . .
O41 Nd2 O42 143.79(16) . .
N61 Nd2 O42 77.85(17) . .
O62 Nd2 O61 138.63(15) . .
O41 Nd2 O61 71.17(15) . .
N61 Nd2 O61 69.20(17) . .
O42 Nd2 O61 140.64(14) . .
O62 Nd2 N42 140.46(18) . .
O41 Nd2 N42 112.08(19) . .
N61 Nd2 N42 72.9(2) . .
O42 Nd2 N42 70.34(16) . .
O61 Nd2 N42 79.68(17) . .
O62 Nd2 N62 69.31(17) . .
O41 Nd2 N62 101.32(19) . .
N61 Nd2 N62 63.99(17) . .
O42 Nd2 N62 98.18(17) . .
O61 Nd2 N62 86.44(17) . .
N42 Nd2 N62 136.89(18) . .
O62 Nd2 N41 93.34(18) . .
O41 Nd2 N41 66.79(19) . .
N61 Nd2 N41 134.93(19) . .
O42 Nd2 N41 85.44(17) . .
O61 Nd2 N41 102.73(16) . .
N42 Nd2 N41 62.04(19) . .
N62 Nd2 N41 160.84(17) . .
O62 Nd2 K3 134.98(13) . .
O41 Nd2 K3 59.06(14) . .
N61 Nd2 K3 101.83(13) . .
O42 Nd2 K3 122.27(11) . .
O61 Nd2 K3 49.05(12) . .
N42 Nd2 K3 55.49(13) . .
N62 Nd2 K3 134.20(13) . .
N41 Nd2 K3 53.90(12) . .
O62 Nd2 K4 41.27(12) . .
O41 Nd2 K4 121.79(13) . .
N61 Nd2 K4 91.20(13) . .
O42 Nd2 K4 40.21(11) . .
O61 Nd2 K4 154.75(12) . .
N42 Nd2 K4 110.51(13) . .
N62 Nd2 K4 70.26(13) . .
N41 Nd2 K4 102.42(12) . .
K3 Nd2 K4 155.45(4) . .
O62 Nd2 K1 98.57(12) . .
O41 Nd2 K1 37.25(12) . .
N61 Nd2 K1 101.64(14) . .
O42 Nd2 K1 174.94(11) . .
O61 Nd2 K1 41.93(10) . .
N42 Nd2 K1 114.42(13) . .
N62 Nd2 K1 77.20(13) . .
N41 Nd2 K1 98.27(13) . .
K3 Nd2 K1 62.79(4) . .
K4 Nd2 K1 135.07(3) . .
O62 Nd2 K5 76.20(12) . .
O41 Nd2 K5 115.10(12) . .
N61 Nd2 K5 104.42(14) . .
O42 Nd2 K5 30.93(11) . .
O61 Nd2 K5 143.42(11) . .
N42 Nd2 K5 64.39(14) . .
N62 Nd2 K5 124.31(13) . .
N41 Nd2 K5 55.15(13) . .
K3 Nd2 K5 101.08(4) . .
K4 Nd2 K5 55.12(3) . .
K1 Nd2 K5 151.82(3) . .
O102 Nd3 O81 78.86(15) . .
O102 Nd3 N82 136.17(17) . .
O81 Nd3 N82 121.19(18) . .
O102 Nd3 N101 121.01(17) . .
O81 Nd3 N101 137.45(16) . .
N82 Nd3 N101 72.52(18) . .
O102 Nd3 O101 143.03(15) . .
O81 Nd3 O101 74.54(14) . .
N82 Nd3 O101 80.29(16) . .
N101 Nd3 O101 68.36(15) . .
O102 Nd3 O82 73.97(15) . .
O81 Nd3 O82 145.18(14) . .
N82 Nd3 O82 69.41(17) . .
N101 Nd3 O82 76.41(16) . .
O101 Nd3 O82 139.00(14) . .
O102 Nd3 N102 71.22(17) . .
O81 Nd3 N102 92.42(18) . .
N82 Nd3 N102 137.08(19) . .
N101 Nd3 N102 64.56(18) . .
O101 Nd3 N102 84.63(16) . .
O82 Nd3 N102 98.92(16) . .
O102 Nd3 N81 92.43(17) . .
O81 Nd3 N81 70.80(18) . .
N82 Nd3 N81 64.05(19) . .
N101 Nd3 N81 136.56(18) . .
O101 Nd3 N81 102.35(16) . .
O82 Nd3 N81 88.86(16) . .
N102 Nd3 N81 158.88(19) . .
O102 Nd3 K7 36.06(11) . .
O81 Nd3 K7 114.52(11) . .
N82 Nd3 K7 108.00(13) . .
N101 Nd3 K7 94.97(12) . .
O101 Nd3 K7 158.76(11) . .
O82 Nd3 K7 39.36(11) . .
N102 Nd3 K7 76.05(12) . .
N81 Nd3 K7 98.83(12) . .
O102 Nd3 K9B 77.61(16) . .
O81 Nd3 K9B 144.06(19) . .
N82 Nd3 K9B 94.5(2) . .
N101 Nd3 K9B 45.26(16) . .
O101 Nd3 K9B 110.76(14) . .
O82 Nd3 K9B 47.89(16) . .
N102 Nd3 K9B 54.29(13) . .
N81 Nd3 K9B 136.74(17) . .
K7 Nd3 K9B 50.22(15) . .
O102 Nd3 K4 112.92(11) . .
O81 Nd3 K4 35.85(10) . .
N82 Nd3 K4 99.92(13) . .
N101 Nd3 K4 106.47(12) . .
O101 Nd3 K4 39.16(10) . .
O82 Nd3 K4 167.89(11) . .
N102 Nd3 K4 92.85(12) . .
N81 Nd3 K4 81.05(12) . .
K7 Nd3 K4 148.89(4) . .
K9B Nd3 K4 141.70(12) . .
O22 K1 O41 131.03(17) . .
O22 K1 O2 66.57(14) . .
O41 K1 O2 151.11(15) . .
O22 K1 O61 95.59(13) . .
O41 K1 O61 61.72(15) . .
O2 K1 O61 97.43(15) . .
O22 K1 N121 118.30(13) . .
O41 K1 N121 99.39(14) . .
O2 K1 N121 86.35(16) . .
O61 K1 N121 144.03(14) . .
O22 K1 C40 23.33(15) . .
O41 K1 C40 112.68(18) . .
O2 K1 C40 89.10(16) . .
O61 K1 C40 99.19(16) . .
N121 K1 C40 116.66(14) . .
O22 K1 C20 86.26(15) . .
O41 K1 C20 138.04(16) . .
O2 K1 C20 20.53(14) . .
O61 K1 C20 101.98(16) . .
N121 K1 C20 70.79(17) . .
C40 K1 C20 107.86(17) . .
O22 K1 C19 109.39(17) . .
O41 K1 C19 115.63(18) . .
O2 K1 C19 42.95(15) . .
O61 K1 C19 96.75(17) . .
N121 K1 C19 62.34(17) . .
C40 K1 C19 131.08(18) . .
C20 K1 C19 23.26(16) . .
O22 K1 C41 130.53(18) . .
O41 K1 C41 19.18(15) . .
O2 K1 C41 162.82(17) . .
O61 K1 C41 80.54(16) . .
N121 K1 C41 85.57(15) . .
C40 K1 C41 108.08(19) . .
C20 K1 C41 143.03(18) . .
C19 K1 C41 120.06(19) . .
O22 K1 K2 82.19(11) . .
O41 K1 K2 110.51(11) . .
O2 K1 K2 43.29(10) . .
O61 K1 K2 55.06(10) . .
N121 K1 K2 114.76(17) . .
C40 K1 K2 103.15(13) . .
C20 K1 K2 48.06(12) . .
C19 K1 K2 52.54(13) . .
C41 K1 K2 128.95(13) . .
O22 K1 K3 82.43(11) . .
O41 K1 K3 50.95(13) . .
O2 K1 K3 127.00(11) . .
O61 K1 K3 42.29(10) . .
N121 K1 K3 146.56(16) . .
C40 K1 K3 71.50(13) . .
C20 K1 K3 140.42(13) . .
C19 K1 K3 138.98(15) . .
C41 K1 K3 61.70(15) . .
K2 K1 K3 92.73(5) . .
O22 K1 Nd1 33.34(10) . .
O41 K1 Nd1 163.71(14) . .
O2 K1 Nd1 36.39(9) . .
O61 K1 Nd1 108.74(10) . .
N121 K1 Nd1 95.44(14) . .
C40 K1 Nd1 53.72(12) . .
C20 K1 Nd1 54.14(11) . .
C19 K1 Nd1 77.36(13) . .
C41 K1 Nd1 159.95(13) . .
K2 K1 Nd1 68.59(4) . .
K3 K1 Nd1 112.88(4) . .
O2 K2 C20 26.13(16) . .
O2 K2 C61 101.53(16) . .
C20 K2 C61 121.9(2) . .
O2 K2 C9 98.52(16) . .
C20 K2 C9 106.7(2) . .
C61 K2 C9 103.08(19) . .
O2 K2 C62 90.15(17) . .
C20 K2 C62 115.6(2) . .
C61 K2 C62 26.23(16) . .
C9 K2 C62 81.59(19) . .
O2 K2 C70 151.93(19) . .
C20 K2 C70 126.2(2) . .
C61 K2 C70 96.9(2) . .
C9 K2 C70 97.7(2) . .
C62 K2 C70 114.8(2) . .
O2 K2 C8 73.49(16) . .
C20 K2 C8 83.49(18) . .
C61 K2 C8 108.91(17) . .
C9 K2 C8 25.06(17) . .
C62 K2 C8 83.07(17) . .
C70 K2 C8 120.0(2) . .
O2 K2 C69 155.81(17) . .
C20 K2 C69 139.48(19) . .
C61 K2 C69 72.50(18) . .
C9 K2 C69 105.66(19) . .
C62 K2 C69 92.59(19) . .
C70 K2 C69 24.5(2) . .
C8 K2 C69 130.70(18) . .
O2 K2 C71 127.2(2) . .
C20 K2 C71 101.6(2) . .
C61 K2 C71 113.1(2) . .
C9 K2 C71 110.2(2) . .
C62 K2 C71 136.1(2) . .
C70 K2 C71 24.7(2) . .
C8 K2 C71 125.4(2) . .
C69 K2 C71 43.7(2) . .
O2 K2 C10 112.80(18) . .
C20 K2 C10 109.9(2) . .
C61 K2 C10 117.89(19) . .
C9 K2 C10 25.33(19) . .
C62 K2 C10 102.2(2) . .
C70 K2 C10 75.8(2) . .
C8 K2 C10 44.17(18) . .
C69 K2 C10 90.09(19) . .
C71 K2 C10 85.1(2) . .
O2 K2 C72 111.4(2) . .
C20 K2 C72 89.4(2) . .
C61 K2 C72 103.38(19) . .
C9 K2 C72 134.5(2) . .
C62 K2 C72 129.6(2) . .
C70 K2 C72 42.9(2) . .
C8 K2 C72 145.6(2) . .
C69 K2 C72 50.2(2) . .
C71 K2 C72 24.5(2) . .
C10 K2 C72 109.3(2) . .
O2 K2 O61 87.35(13) . .
C20 K2 O61 102.12(18) . .
C61 K2 O61 23.61(13) . .
C9 K2 O61 124.30(17) . .
C62 K2 O61 42.86(15) . .
C70 K2 O61 102.04(18) . .
C8 K2 O61 122.90(15) . .
C69 K2 O61 78.51(15) . .
C71 K2 O61 109.17(19) . .
C10 K2 O61 141.47(18) . .
C72 K2 O61 91.45(17) . .
O61 K3 N122 148.63(15) . .
O61 K3 N123 122.70(17) . .
N122 K3 N123 85.3(2) . .
O61 K3 N41 89.04(15) . .
N122 K3 N41 76.20(13) . .
N123 K3 N41 136.94(17) . .
O61 K3 N42 65.61(15) . .
N122 K3 N42 120.82(13) . .
N123 K3 N42 111.12(16) . .
N41 K3 N42 52.60(17) . .
O61 K3 C61 25.56(14) . .
N122 K3 C61 171.00(15) . .
N123 K3 C61 97.90(17) . .
N41 K3 C61 106.40(17) . .
N42 K3 C61 65.92(17) . .
O61 K3 O41 56.54(13) . .
N122 K3 O41 92.84(15) . .
N123 K3 O41 166.67(16) . .
N41 K3 O41 54.56(15) . .
N42 K3 O41 81.16(14) . .
C61 K3 O41 82.10(15) . .
O61 K3 C53 88.42(16) . .
N122 K3 C53 98.45(14) . .
N123 K3 C53 104.53(16) . .
N41 K3 C53 42.77(18) . .
N42 K3 C53 23.53(17) . .
C61 K3 C53 88.92(18) . .
O41 K3 C53 88.81(15) . .
O61 K3 C48 99.87(16) . .
N122 K3 C48 77.77(14) . .
N123 K3 C48 114.22(17) . .
N41 K3 C48 24.18(17) . .
N42 K3 C48 43.24(18) . .
C61 K3 C48 108.23(18) . .
O41 K3 C48 78.12(16) . .
C53 K3 C48 23.88(18) . .
O61 K3 C62 42.90(14) . .
N122 K3 C62 150.51(13) . .
N123 K3 C62 81.13(17) . .
N41 K3 C62 130.25(17) . .
N42 K3 C62 88.56(17) . .
C61 K3 C62 24.41(15) . .
O41 K3 C62 94.41(15) . .
C53 K3 C62 110.23(18) . .
C48 K3 C62 131.71(18) . .
O61 K3 C39 91.91(16) . .
N122 K3 C39 84.08(14) . .
N123 K3 C39 70.76(16) . .
N41 K3 C39 142.68(19) . .
N42 K3 C39 154.95(18) . .
C61 K3 C39 89.03(18) . .
O41 K3 C39 95.92(15) . .
C53 K3 C39 174.54(19) . .
C48 K3 C39 160.5(2) . .
C62 K3 C39 66.77(18) . .
O61 K3 Nd2 42.24(9) . .
N122 K3 Nd2 119.15(13) . .
N123 K3 Nd2 149.35(16) . .
N41 K3 Nd2 46.97(12) . .
N42 K3 Nd2 41.84(12) . .
C61 K3 Nd2 60.96(12) . .
O41 K3 Nd2 40.73(8) . .
C53 K3 Nd2 56.72(12) . .
C48 K3 Nd2 59.60(13) . .
C62 K3 Nd2 83.67(11) . .
C39 K3 Nd2 126.15(13) . .
O42 K4 O81 119.38(16) . .
O42 K4 O62 68.40(14) . .
O81 K4 O62 166.82(16) . .
O42 K4 O101 89.88(11) . .
O81 K4 O101 66.14(12) . .
O62 K4 O101 104.73(12) . .
O42 K4 N124 121.72(15) . .
O81 K4 N124 91.96(17) . .
O62 K4 N124 92.14(13) . .
O101 K4 N124 148.11(17) . .
O42 K4 C81 130.70(17) . .
O81 K4 C81 24.20(16) . .
O62 K4 C81 157.30(18) . .
O101 K4 C81 89.00(15) . .
N124 K4 C81 67.80(18) . .
O42 K4 C80 88.77(17) . .
O81 K4 C80 151.30(19) . .
O62 K4 C80 21.18(17) . .
O101 K4 C80 111.85(18) . .
N124 K4 C80 76.0(2) . .
C81 K4 C80 136.4(2) . .
O42 K4 C60 20.44(14) . .
O81 K4 C60 100.95(17) . .
O62 K4 C60 88.14(15) . .
O101 K4 C60 89.82(13) . .
N124 K4 C60 118.05(16) . .
C81 K4 C60 110.27(18) . .
C80 K4 C60 107.72(17) . .
O42 K4 C59 42.52(15) . .
O81 K4 C59 77.75(17) . .
O62 K4 C59 110.91(16) . .
O101 K4 C59 80.03(14) . .
N124 K4 C59 119.28(16) . .
C81 K4 C59 88.96(18) . .
C80 K4 C59 130.90(18) . .
C60 K4 C59 23.21(15) . .
O42 K4 K5 42.85(11) . .
O81 K4 K5 95.44(12) . .
O62 K4 K5 83.74(12) . .
O101 K4 K5 47.04(9) . .
N124 K4 K5 164.36(16) . .
C81 K4 K5 118.42(14) . .
C80 K4 K5 102.96(17) . .
C60 K4 K5 46.93(12) . .
C59 K4 K5 49.63(14) . .
O42 K4 Nd2 36.43(9) . .
O81 K4 Nd2 155.22(13) . .
O62 K4 Nd2 35.13(10) . .
O101 K4 Nd2 109.83(8) . .
N124 K4 Nd2 99.58(14) . .
C81 K4 Nd2 154.10(15) . .
C80 K4 Nd2 53.47(13) . .
C60 K4 Nd2 54.28(11) . .
C59 K4 Nd2 77.48(12) . .
K5 K4 Nd2 68.60(3) . .
O42 K4 Nd3 111.32(11) . .
O81 K4 Nd3 31.26(10) . .
O62 K4 Nd3 137.93(12) . .
O101 K4 Nd3 35.29(8) . .
N124 K4 Nd3 118.14(14) . .
C81 K4 Nd3 53.73(13) . .
C80 K4 Nd3 136.65(15) . .
C60 K4 Nd3 100.57(12) . .
C59 K4 Nd3 80.52(12) . .
K5 K4 Nd3 73.57(4) . .
Nd2 K4 Nd3 142.06(4) . .
O42 K5 O101 85.99(10) . .
O42 K5 C60 26.63(16) . .
O101 K5 C60 97.06(14) . .
O42 K5 C101 98.53(12) . .
O101 K5 C101 25.69(14) . .
C60 K5 C101 117.18(14) . .
O42 K5 C48 74.98(18) . .
O101 K5 C48 136.03(16) . .
C60 K5 C48 83.4(2) . .
C101 K5 C48 118.64(16) . .
O42 K5 C111 138.20(16) . .
O101 K5 C111 108.95(16) . .
C60 K5 C111 111.57(16) . .
C101 K5 C111 111.65(19) . .
C48 K5 C111 111.63(16) . .
O42 K5 C59 46.79(16) . .
O101 K5 C59 83.96(15) . .
C60 K5 C59 26.14(17) . .
C101 K5 C59 108.89(15) . .
C48 K5 C59 108.4(2) . .
C111 K5 C59 94.85(16) . .
O42 K5 C110 163.06(15) . .
O101 K5 C110 100.82(16) . .
C60 K5 C110 136.43(15) . .
C101 K5 C110 93.96(19) . .
C48 K5 C110 108.84(16) . .
C111 K5 C110 24.9(2) . .
C59 K5 C110 118.00(15) . .
O42 K5 C112 121.18(14) . .
O101 K5 C112 91.49(15) . .
C60 K5 C112 96.65(14) . .
C101 K5 C112 103.73(18) . .
C48 K5 C112 132.31(16) . .
C111 K5 C112 25.42(19) . .
C59 K5 C112 74.48(14) . .
C110 K5 C112 43.9(2) . .
O42 K5 C109 159.36(13) . .
O101 K5 C109 75.93(15) . .
C60 K5 C109 145.59(14) . .
C101 K5 C109 69.05(18) . .
C48 K5 C109 125.19(16) . .
C111 K5 C109 44.3(2) . .
C59 K5 C109 120.01(14) . .
C110 K5 C109 25.50(18) . .
C112 K5 C109 50.8(2) . .
O42 K5 C49 100.40(18) . .
O101 K5 C49 141.50(19) . .
C60 K5 C49 105.5(2) . .
C101 K5 C49 116.62(18) . .
C48 K5 C49 25.5(2) . .
C111 K5 C49 91.43(17) . .
C59 K5 C49 127.7(2) . .
C110 K5 C49 83.99(16) . .
C112 K5 C49 115.84(18) . .
C109 K5 C49 99.95(16) . .
O42 K5 C102 86.50(14) . .
O101 K5 C102 45.44(14) . .
C60 K5 C102 111.47(14) . .
C101 K5 C102 25.95(17) . .
C48 K5 C102 93.37(16) . .
C111 K5 C102 132.0(2) . .
C59 K5 C102 115.82(16) . .
C110 K5 C102 109.4(2) . .
C112 K5 C102 129.33(18) . .
C109 K5 C102 87.78(19) . .
C49 K5 C102 96.69(18) . .
N127 K6 N125 114.9(3) . .
N127 K6 N126 86.2(3) . .
N125 K6 N126 75.3(3) . .
N127 K6 N82 98.3(2) . .
N125 K6 N82 92.5(2) . .
N126 K6 N82 167.8(3) . .
N127 K6 C101 115.7(3) . .
N125 K6 C101 126.9(2) . .
N126 K6 C101 122.8(2) . .
N82 K6 C101 65.30(15) . .
N127 K6 C106 138.4(3) . .
N125 K6 C106 100.7(2) . .
N126 K6 C106 124.7(2) . .
N82 K6 C106 57.71(16) . .
C101 K6 C106 26.33(17) . .
N127 K6 C102 111.6(3) . .
N125 K6 C102 132.1(2) . .
N126 K6 C102 97.4(2) . .
N82 K6 C102 91.40(16) . .
C101 K6 C102 26.20(17) . .
C106 K6 C102 44.77(18) . .
N127 K6 C105 160.9(3) . .
N125 K6 C105 84.0(2) . .
N126 K6 C105 101.9(2) . .
N82 K6 C105 77.29(17) . .
C101 K6 C105 45.50(18) . .
C106 K6 C105 25.48(18) . .
C102 K6 C105 50.6(2) . .
N127 K6 C93 82.4(2) . .
N125 K6 C93 82.2(2) . .
N126 K6 C93 147.6(2) . .
N82 K6 C93 24.79(15) . .
C101 K6 C93 89.36(16) . .
C106 K6 C93 81.90(16) . .
C102 K6 C93 114.99(16) . .
C105 K6 C93 98.53(18) . .
N127 K6 C104 147.6(2) . .
N125 K6 C104 89.8(2) . .
N126 K6 C104 80.0(2) . .
N82 K6 C104 101.26(18) . .
C101 K6 C104 52.72(18) . .
C106 K6 C104 44.74(18) . .
C102 K6 C104 42.7(2) . .
C105 K6 C104 24.98(19) . .
C93 K6 C104 123.45(18) . .
N127 K6 C103 124.5(2) . .
N125 K6 C103 112.1(2) . .
N126 K6 C103 78.7(2) . .
N82 K6 C103 107.40(16) . .
C101 K6 C103 44.81(17) . .
C106 K6 C103 51.23(17) . .
C102 K6 C103 23.95(17) . .
C105 K6 C103 42.83(19) . .
C93 K6 C103 132.19(16) . .
C104 K6 C103 23.82(19) . .
N127 K6 C94 121.9(2) . .
N125 K6 C94 78.0(2) . .
N126 K6 C94 147.6(2) . .
N82 K6 C94 24.14(15) . .
C101 K6 C94 62.42(16) . .
C106 K6 C94 44.23(16) . .
C102 K6 C94 87.09(17) . .
C105 K6 C94 57.06(17) . .
C93 K6 C94 41.50(16) . .
C104 K6 C94 82.02(18) . .
C103 K6 C94 94.99(17) . .
O21 K7 O102 113.81(12) 1_656 .
O21 K7 O1 66.82(15) 1_656 1_656
O102 K7 O1 172.00(14) . 1_656
O21 K7 N128 132.36(17) 1_656 .
O102 K7 N128 91.32(14) . .
O1 K7 N128 93.70(11) 1_656 .
O21 K7 O82 89.65(15) 1_656 .
O102 K7 O82 65.58(13) . .
O1 K7 O82 106.67(15) 1_656 .
N128 K7 O82 137.98(19) . .
O21 K7 C120 123.08(13) 1_656 .
O102 K7 C120 22.72(15) . .
O1 K7 C120 163.53(12) 1_656 .
N128 K7 C120 69.88(15) . .
O82 K7 C120 87.37(15) . .
O21 K7 C1 87.50(15) 1_656 1_656
O102 K7 C1 158.65(13) . 1_656
O1 K7 C1 21.87(15) 1_656 1_656
N128 K7 C1 73.91(13) . 1_656
O82 K7 C1 115.65(17) . 1_656
C120 K7 C1 142.95(13) . 1_656
O21 K7 C21 20.87(15) 1_656 1_656
O102 K7 C21 94.36(13) . 1_656
O1 K7 C21 87.15(16) 1_656 1_656
N128 K7 C21 130.2(2) . 1_656
O82 K7 C21 88.05(15) . 1_656
C120 K7 C21 102.22(13) . 1_656
C1 K7 C21 106.93(16) 1_656 1_656
O21 K7 C22 43.73(16) 1_656 1_656
O102 K7 C22 70.92(13) . 1_656
O1 K7 C22 110.49(16) 1_656 1_656
N128 K7 C22 127.6(2) . 1_656
O82 K7 C22 79.40(15) . 1_656
C120 K7 C22 80.06(13) . 1_656
C1 K7 C22 130.33(17) 1_656 1_656
C21 K7 C22 23.46(16) 1_656 1_656
O21 K7 C156 113.96(13) 1_656 .
O102 K7 C156 90.03(13) . .
O1 K7 C156 96.96(11) 1_656 .
N128 K7 C156 21.99(8) . .
O82 K7 C156 151.91(12) . .
C120 K7 C156 67.34(14) . .
C1 K7 C156 81.91(13) 1_656 .
C21 K7 C156 108.46(14) 1_656 .
C22 K7 C156 106.64(14) 1_656 .
O21 K7 C99 79.10(12) 1_656 .
O102 K7 C99 107.04(15) . .
O1 K7 C99 65.03(11) 1_656 .
N128 K7 C99 133.2(2) . .
O82 K7 C99 42.08(14) . .
C120 K7 C99 127.27(16) . .
C1 K7 C99 74.50(13) 1_656 .
C21 K7 C99 91.78(13) 1_656 .
C22 K7 C99 99.22(13) 1_656 .
C156 K7 C99 152.63(18) . .
O21 K7 C100 87.18(12) 1_656 .
O102 K7 C100 83.60(15) . .
O1 K7 C100 88.49(12) 1_656 .
N128 K7 C100 137.4(2) . .
O82 K7 C100 18.93(14) . .
C120 K7 C100 104.43(16) . .
C1 K7 C100 96.78(14) 1_656 .
C21 K7 C100 92.37(12) 1_656 .
C22 K7 C100 90.53(12) 1_656 .
C156 K7 C100 158.65(17) . .
C99 K7 C100 23.47(15) . .
O82 K8 O21 84.18(13) . 1_656
O82 K8 C21 96.57(17) . 1_656
O21 K8 C21 26.83(16) 1_656 1_656
O82 K8 C100 25.65(16) . .
O21 K8 C100 95.44(14) 1_656 .
C21 K8 C100 115.47(14) 1_656 .
O82 K8 C22 84.28(17) . 1_656
O21 K8 C22 47.01(16) 1_656 1_656
C21 K8 C22 26.41(17) 1_656 1_656
C100 K8 C22 108.77(15) . 1_656
O82 K8 C32 126.81(18) . 1_656
O21 K8 C32 96.62(16) 1_656 1_656
C21 K8 C32 107.6(2) 1_656 1_656
C100 K8 C32 102.60(16) . 1_656
C22 K8 C32 132.9(2) 1_656 1_656
O82 K8 C31 142.5(2) . 1_656
O21 K8 C31 113.39(17) 1_656 1_656
C21 K8 C31 114.0(2) 1_656 1_656
C100 K8 C31 116.93(18) . 1_656
C22 K8 C31 132.3(2) 1_656 1_656
C32 K8 C31 24.86(19) 1_656 1_656
O82 K8 C99 45.36(15) . .
O21 K8 C99 81.73(14) 1_656 .
C21 K8 C99 107.36(14) 1_656 .
C100 K8 C99 26.36(17) . .
C22 K8 C99 113.45(15) 1_656 .
C32 K8 C99 81.94(15) 1_656 .
C31 K8 C99 102.32(17) 1_656 .
O82 K8 C29 162.67(17) . 1_656
O21 K8 C29 79.42(16) 1_656 1_656
C21 K8 C29 70.9(2) 1_656 1_656
C100 K8 C29 151.14(16) . 1_656
C22 K8 C29 88.6(2) 1_656 1_656
C32 K8 C29 50.7(2) 1_656 1_656
C31 K8 C29 44.1(2) 1_656 1_656
C99 K8 C29 125.60(15) . 1_656
O82 K8 C33 124.43(16) . 1_656
O21 K8 C33 71.87(16) 1_656 1_656
C21 K8 C33 83.95(19) 1_656 1_656
C100 K8 C33 106.94(15) . 1_656
C22 K8 C33 110.17(19) 1_656 1_656
C32 K8 C33 24.89(18) 1_656 1_656
C31 K8 C33 44.51(18) 1_656 1_656
C99 K8 C33 81.30(14) . 1_656
C29 K8 C33 44.4(2) 1_656 1_656
O82 K8 C30 167.3(2) . 1_656
O21 K8 C30 103.64(18) 1_656 1_656
C21 K8 C30 94.7(2) 1_656 1_656
C100 K8 C30 141.89(18) . 1_656
C22 K8 C30 108.4(2) 1_656 1_656
C32 K8 C30 43.2(2) 1_656 1_656
C31 K8 C30 25.0(2) 1_656 1_656
C99 K8 C30 125.06(17) . 1_656
C29 K8 C30 24.63(19) 1_656 1_656
C33 K8 C30 51.19(19) 1_656 1_656
O82 K8 C89 95.51(16) . .
O21 K8 C89 127.20(19) 1_656 .
C21 K8 C89 102.3(2) 1_656 .
C100 K8 C89 106.57(18) . .
C22 K8 C89 80.3(2) 1_656 .
C32 K8 C89 123.05(19) 1_656 .
C31 K8 C89 98.4(2) 1_656 .
C99 K8 C89 132.40(17) . .
C29 K8 C89 98.82(19) 1_656 .
C33 K8 C89 138.91(18) 1_656 .
C30 K8 C89 87.72(19) 1_656 .
N129 K9 N130 83.4(3) . .
N129 K9 N101 159.7(3) . .
N130 K9 N101 105.62(19) . .
N129 K9 C95 118.8(2) . .
N130 K9 C95 153.4(2) . .
N101 K9 C95 58.81(16) . .
N129 K9 C100 124.1(3) . .
N130 K9 C100 130.0(2) . .
N101 K9 C100 63.86(16) . .
C95 K9 C100 25.88(19) . .
N129 K9 C108 145.4(3) . .
N130 K9 C108 83.70(19) . .
N101 K9 C108 25.77(15) . .
C95 K9 C108 84.31(17) . .
C100 K9 C108 88.29(17) . .
N129 K9 C96 93.8(3) . .
N130 K9 C96 170.1(2) . .
N101 K9 C96 80.12(18) . .
C95 K9 C96 25.64(19) . .
C100 K9 C96 44.9(2) . .
C108 K9 C96 103.61(19) . .
N129 K9 C99 101.7(3) . .
N130 K9 C99 121.6(2) . .
N101 K9 C99 89.10(16) . .
C95 K9 C99 43.98(19) . .
C100 K9 C99 25.64(17) . .
C108 K9 C99 112.40(17) . .
C96 K9 C99 49.6(2) . .
N129 K9 C107 136.5(2) . .
N130 K9 C107 127.33(19) . .
N101 K9 C107 25.58(15) . .
C95 K9 C107 46.29(17) . .
C100 K9 C107 63.05(16) . .
C108 K9 C107 43.65(16) . .
C96 K9 C107 60.47(19) . .
C99 K9 C107 87.64(17) . .
N129 K9 C97 75.8(3) . .
N130 K9 C97 147.4(2) . .
N101 K9 C97 102.35(17) . .
C95 K9 C97 44.00(18) . .
C100 K9 C97 51.8(2) . .
C108 K9 C97 126.97(18) . .
C96 K9 C97 23.86(19) . .
C99 K9 C97 42.2(2) . .
C107 K9 C97 84.28(18) . .
N129 K9 C98 80.1(3) . .
N130 K9 C98 128.8(2) . .
N101 K9 C98 106.39(17) . .
C95 K9 C98 50.26(18) . .
C100 K9 C98 44.14(19) . .
C108 K9 C98 131.86(18) . .
C96 K9 C98 41.3(2) . .
C99 K9 C98 24.0(2) . .
C107 K9 C98 96.31(18) . .
C97 K9 C98 23.1(2) . .
N129 K9 C161 19.3(3) . .
N130 K9 C161 77.1(3) . .
N101 K9 C161 177.3(3) . .
C95 K9 C161 118.7(3) . .
C100 K9 C161 114.5(2) . .
C108 K9 C161 156.4(2) . .
C96 K9 C161 97.2(3) . .
C99 K9 C161 89.5(2) . .
C107 K9 C161 152.0(3) . .
C97 K9 C161 75.1(3) . .
C98 K9 C161 71.6(3) . .
N130 K9B C100 158.4(5) . .
N130 K9B N101 109.0(3) . .
C100 K9B N101 64.33(18) . .
N130 K9B C99 144.6(4) . .
C100 K9B C99 27.44(18) . .
N101 K9B C99 90.7(2) . .
N130 K9B C166 26.36(9) . .
C100 K9B C166 159.6(3) . .
N101 K9B C166 133.8(3) . .
C99 K9B C166 132.3(3) . .
N130 K9B O82 168.9(4) . .
C100 K9B O82 24.51(16) . .
N101 K9B O82 60.93(18) . .
C99 K9B O82 44.87(16) . .
C166 K9B O82 160.7(4) . .
N130 K9B C108 85.7(2) . .
C100 K9B C108 89.0(2) . .
N101 K9B C108 24.72(14) . .
C99 K9B C108 115.1(3) . .
C166 K9B C108 109.3(2) . .
O82 K9B C108 83.5(2) . .
N130 K9B N102 96.5(3) . .
C100 K9B N102 93.8(2) . .
N101 K9B N102 50.05(14) . .
C99 K9B N102 118.4(3) . .
C166 K9B N102 105.7(3) . .
O82 K9B N102 73.5(2) . .
C108 K9B N102 42.68(16) . .
N130 K9B C113 79.4(2) . .
C100 K9B C113 103.7(2) . .
N101 K9B C113 43.59(15) . .
C99 K9B C113 131.1(3) . .
C166 K9B C113 96.6(2) . .
O82 K9B C113 89.6(2) . .
C108 K9B C113 24.56(16) . .
N102 K9B C113 24.36(15) . .
N130 K9B K7 135.8(4) . .
C100 K9B K7 65.14(18) . .
N101 K9B K7 100.5(3) . .
C99 K9B K7 63.75(17) . .
C166 K9B K7 112.6(3) . .
O82 K9B K7 48.06(17) . .
C108 K9B K7 113.9(3) . .
N102 K9B K7 77.7(2) . .
C113 K9B K7 102.1(3) . .
N130 K9B Nd3 132.1(3) . .
C100 K9B Nd3 55.09(14) . .
N101 K9B Nd3 36.17(11) . .
C99 K9B Nd3 80.65(18) . .
C166 K9B Nd3 144.2(3) . .
O82 K9B Nd3 36.92(13) . .
C108 K9B Nd3 51.39(13) . .
N102 K9B Nd3 38.68(10) . .
C113 K9B Nd3 52.73(13) . .
K7 K9B Nd3 64.81(17) . .
C1 O1 Nd1 129.6(4) . .
C1 O1 K7 107.6(4) . 1_454
Nd1 O1 K7 107.76(19) . 1_454
C20 O2 Nd1 127.1(4) . .
C20 O2 K1 115.0(4) . .
Nd1 O2 K1 104.49(16) . .
C20 O2 K2 91.2(4) . .
Nd1 O2 K2 120.47(18) . .
K1 O2 K2 93.99(15) . .
C7 N1 C8 120.5(6) . .
C7 N1 Nd1 128.1(5) . .
C8 N1 Nd1 111.4(4) . .
C13 N2 C14 116.5(5) . .
C13 N2 Nd1 118.1(4) . .
C14 N2 Nd1 109.8(4) . .
O1 C1 C2 118.8(7) . .
O1 C1 C6 123.0(6) . .
C2 C1 C6 118.1(6) . .
O1 C1 K7 50.6(3) . 1_454
C2 C1 K7 112.4(5) . 1_454
C6 C1 K7 104.4(5) . 1_454
C3 C2 C1 122.0(8) . .
C2 C3 C4 120.3(9) . .
C5 C4 C3 117.7(7) . .
C4 C5 C6 123.3(7) . .
C5 C6 C1 118.3(7) . .
C5 C6 C7 117.3(6) . .
C1 C6 C7 124.3(6) . .
N1 C7 C6 126.4(7) . .
C9 C8 N1 122.1(6) . .
C9 C8 C13 121.7(6) . .
N1 C8 C13 115.8(6) . .
C9 C8 K2 76.4(4) . .
N1 C8 K2 107.5(4) . .
C13 C8 K2 81.2(4) . .
C8 C9 C10 120.5(7) . .
C8 C9 K2 78.5(4) . .
C10 C9 K2 80.4(4) . .
C11 C10 C9 119.4(7) . .
C11 C10 K2 80.3(5) . .
C9 C10 K2 74.3(4) . .
C10 C11 C12 120.8(7) . .
C10 C11 K2 75.5(5) . .
C12 C11 K2 78.9(4) . .
C11 C12 C13 122.5(7) . .
C11 C12 K2 76.9(4) . .
C13 C12 K2 76.5(4) . .
N2 C13 C12 127.0(6) . .
N2 C13 C8 117.8(6) . .
C12 C13 C8 115.1(6) . .
N2 C13 K2 114.7(4) . .
C12 C13 K2 78.7(4) . .
C8 C13 K2 73.1(4) . .
N2 C14 C15 115.4(6) . .
N2 C14 C27 109.7(5) . .
C15 C14 C27 108.4(6) . .
C16 C15 C20 117.5(7) . .
C16 C15 C14 119.3(7) . .
C20 C15 C14 123.2(6) . .
C17 C16 C15 125.0(8) . .
C16 C17 C18 117.3(7) . .
C19 C18 C17 119.7(8) . .
C18 C19 C20 123.7(9) . .
C18 C19 K2 132.1(6) . .
C20 C19 K2 66.9(4) . .
C18 C19 K1 151.6(6) . .
C20 C19 K1 77.7(5) . .
K2 C19 K1 70.80(16) . .
O2 C20 C19 120.2(8) . .
O2 C20 C15 123.1(6) . .
C19 C20 C15 116.7(7) . .
O2 C20 K2 62.7(3) . .
C19 C20 K2 88.1(5) . .
C15 C20 K2 119.4(5) . .
O2 C20 K1 44.4(3) . .
C19 C20 K1 79.1(5) . .
C15 C20 K1 157.9(5) . .
K2 C20 K1 74.11(18) . .
C21 O21 Nd1 129.1(4) . .
C21 O21 K7 115.2(4) . 1_454
Nd1 O21 K7 106.92(17) . 1_454
C21 O21 K8 82.0(3) . 1_454
Nd1 O21 K8 122.86(19) . 1_454
K7 O21 K8 94.14(14) 1_454 1_454
C40 O22 Nd1 131.7(4) . .
C40 O22 K1 103.8(4) . .
Nd1 O22 K1 108.71(17) . .
C28 N21 C27 118.2(6) . .
C28 N21 Nd1 117.4(5) . .
C27 N21 Nd1 109.1(4) . .
C34 N22 C33 120.0(7) . .
C34 N22 Nd1 127.5(5) . .
C33 N22 Nd1 112.2(5) . .
O21 C21 C22 120.7(6) . .
O21 C21 C26 123.6(6) . .
C22 C21 C26 115.7(6) . .
O21 C21 K8 71.2(3) . 1_454
C22 C21 K8 83.2(4) . 1_454
C26 C21 K8 115.2(5) . 1_454
O21 C21 K7 43.9(3) . 1_454
C22 C21 K7 79.2(4) . 1_454
C26 C21 K7 160.8(4) . 1_454
K8 C21 K7 77.12(16) 1_454 1_454
C23 C22 C21 124.7(7) . .
C23 C22 K8 121.0(5) . 1_454
C21 C22 K8 70.4(4) . 1_454
C23 C22 K7 155.1(5) . 1_454
C21 C22 K7 77.4(4) . 1_454
K8 C22 K7 74.77(16) 1_454 1_454
C24 C23 C22 119.6(7) . .
C23 C24 C25 118.1(8) . .
C26 C25 C24 122.7(7) . .
C25 C26 C21 119.3(7) . .
C25 C26 C27 118.4(6) . .
C21 C26 C27 122.4(6) . .
N21 C27 C26 114.7(6) . .
N21 C27 C14 109.0(5) . .
C26 C27 C14 110.9(6) . .
N21 C28 C29 124.6(8) . .
N21 C28 C33 119.7(6) . .
C29 C28 C33 115.6(7) . .
N21 C28 K8 115.3(4) . 1_454
C29 C28 K8 75.8(4) . 1_454
C33 C28 K8 75.9(4) . 1_454
C30 C29 C28 121.8(8) . .
C30 C29 K8 77.9(5) . 1_454
C28 C29 K8 78.5(4) . 1_454
C29 C30 C31 121.9(8) . .
C29 C30 K8 77.5(4) . 1_454
C31 C30 K8 77.1(4) . 1_454
C32 C31 C30 116.9(8) . .
C32 C31 K8 76.3(5) . 1_454
C30 C31 K8 77.9(5) . 1_454
C31 C32 C33 124.2(8) . .
C31 C32 K8 78.9(5) . 1_454
C33 C32 K8 79.1(4) . 1_454
C32 C33 N22 124.8(7) . .
C32 C33 C28 119.6(7) . .
N22 C33 C28 115.4(6) . .
C32 C33 K8 76.0(4) . 1_454
N22 C33 K8 111.4(4) . 1_454
C28 C33 K8 78.5(4) . 1_454
N22 C34 C35 127.5(7) . .
C36 C35 C40 118.3(7) . .
C36 C35 C34 117.1(7) . .
C40 C35 C34 124.6(6) . .
C37 C36 C35 122.8(8) . .
C36 C37 C38 120.0(8) . .
C39 C38 C37 118.9(7) . .
C38 C39 C40 121.8(7) . .
C38 C39 K3 97.0(5) . .
C40 C39 K3 118.0(4) . .
O22 C40 C39 119.7(6) . .
O22 C40 C35 122.1(6) . .
C39 C40 C35 118.2(7) . .
O22 C40 K1 52.9(3) . .
C39 C40 K1 108.7(4) . .
C35 C40 K1 106.4(4) . .
C41 O41 Nd2 128.7(4) . .
C41 O41 K1 119.0(4) . .
Nd2 O41 K1 109.51(19) . .
C41 O41 K3 115.4(5) . .
Nd2 O41 K3 80.21(16) . .
K1 O41 K3 88.34(15) . .
C60 O42 Nd2 128.3(4) . .
C60 O42 K4 115.6(4) . .
Nd2 O42 K4 103.37(16) . .
C60 O42 K5 88.7(4) . .
Nd2 O42 K5 121.30(18) . .
K4 O42 K5 95.07(14) . .
C47 N41 C48 120.0(7) . .
C47 N41 Nd2 124.2(5) . .
C48 N41 Nd2 113.4(5) . .
C47 N41 K3 109.9(5) . .
C48 N41 K3 95.1(4) . .
Nd2 N41 K3 79.13(16) . .
C53 N42 C54 115.5(6) . .
C53 N42 Nd2 120.6(5) . .
C54 N42 Nd2 108.1(4) . .
C53 N42 K3 94.4(4) . .
C54 N42 K3 133.3(4) . .
Nd2 N42 K3 82.68(17) . .
O41 C41 C46 122.5(7) . .
O41 C41 C42 119.4(8) . .
C46 C41 C42 118.1(8) . .
O41 C41 K1 41.8(3) . .
C46 C41 K1 152.6(6) . .
C42 C41 K1 81.7(5) . .
C43 C42 C41 121.3(10) . .
C42 C43 C44 121.3(9) . .
C45 C44 C43 115.5(9) . .
C44 C45 C46 126.4(10) . .
C41 C46 C45 117.4(8) . .
C41 C46 C47 124.5(7) . .
C45 C46 C47 118.1(8) . .
N41 C47 C46 127.1(8) . .
C49 C48 N41 125.6(8) . .
C49 C48 C53 120.2(8) . .
N41 C48 C53 114.3(7) . .
C49 C48 K5 81.8(5) . .
N41 C48 K5 100.9(4) . .
C53 C48 K5 87.0(4) . .
C49 C48 K3 131.3(5) . .
N41 C48 K3 60.8(4) . .
C53 C48 K3 77.8(4) . .
K5 C48 K3 146.9(3) . .
C50 C49 C48 121.9(9) . .
C50 C49 K5 90.8(6) . .
C48 C49 K5 72.7(4) . .
C51 C50 C49 118.9(9) . .
C50 C51 C52 122.9(9) . .
C51 C52 C53 120.3(9) . .
N42 C53 C48 119.5(7) . .
N42 C53 C52 124.8(7) . .
C48 C53 C52 115.7(7) . .
N42 C53 K5 110.8(4) . .
C48 C53 K5 68.2(4) . .
C52 C53 K5 87.1(4) . .
N42 C53 K3 62.1(4) . .
C48 C53 K3 78.3(4) . .
C52 C53 K3 134.7(5) . .
K5 C53 K3 135.6(2) . .
N42 C54 C55 112.6(6) . .
N42 C54 C67 110.6(5) . .
C55 C54 C67 109.3(6) . .
C56 C55 C60 119.9(6) . .
C56 C55 C54 116.9(6) . .
C60 C55 C54 123.2(6) . .
C55 C56 C57 121.9(7) . .
C58 C57 C56 117.8(7) . .
C57 C58 C59 120.6(7) . .
C58 C59 C60 123.3(7) . .
C58 C59 K5 127.7(6) . .
C60 C59 K5 70.3(4) . .
C58 C59 K4 153.3(6) . .
C60 C59 K4 77.1(4) . .
K5 C59 K4 72.86(16) . .
O42 C60 C59 119.2(6) . .
O42 C60 C55 124.3(6) . .
C59 C60 C55 116.4(6) . .
O42 C60 K5 64.7(3) . .
C59 C60 K5 83.6(4) . .
C55 C60 K5 120.0(5) . .
O42 C60 K4 43.9(3) . .
C59 C60 K4 79.7(4) . .
C55 C60 K4 157.6(5) . .
K5 C60 K4 75.31(16) . .
C61 O61 Nd2 129.0(4) . .
C61 O61 K3 89.9(4) . .
Nd2 O61 K3 88.71(15) . .
C61 O61 K1 128.1(4) . .
Nd2 O61 K1 102.93(15) . .
K3 O61 K1 93.65(14) . .
C61 O61 K2 71.2(3) . .
Nd2 O61 K2 123.05(17) . .
K3 O61 K2 148.23(16) . .
K1 O61 K2 79.53(12) . .
C80 O62 Nd2 130.8(5) . .
C80 O62 K4 110.1(5) . .
Nd2 O62 K4 103.60(18) . .
C68 N61 C67 117.6(6) . .
C68 N61 Nd2 122.9(5) . .
C67 N61 Nd2 110.0(4) . .
C74 N62 C73 118.2(7) . .
C74 N62 Nd2 128.2(6) . .
C73 N62 Nd2 113.4(4) . .
O61 C61 C66 124.6(5) . .
O61 C61 C62 118.3(6) . .
C66 C61 C62 117.0(6) . .
O61 C61 K3 64.5(3) . .
C66 C61 K3 113.2(4) . .
C62 C61 K3 93.3(4) . .
O61 C61 K2 85.2(4) . .
C66 C61 K2 104.6(4) . .
C62 C61 K2 78.8(4) . .
K3 C61 K2 140.5(2) . .
C63 C62 C61 121.2(7) . .
C63 C62 K2 109.4(5) . .
C61 C62 K2 75.0(4) . .
C63 C62 K3 124.4(5) . .
C61 C62 K3 62.2(4) . .
K2 C62 K3 122.9(2) . .
C64 C63 C62 121.1(6) . .
C65 C64 C63 117.4(7) . .
C64 C65 C66 124.3(7) . .
C65 C66 C61 118.9(6) . .
C65 C66 C67 118.3(6) . .
C61 C66 C67 122.8(5) . .
N61 C67 C54 110.6(5) . .
N61 C67 C66 111.0(5) . .
C54 C67 C66 112.8(5) . .
N61 C68 C73 119.7(7) . .
N61 C68 C69 124.5(7) . .
C73 C68 C69 115.8(7) . .
N61 C68 K2 116.3(5) . .
C73 C68 K2 77.8(5) . .
C69 C68 K2 73.4(4) . .
C70 C69 C68 121.5(7) . .
C70 C69 K2 76.9(5) . .
C68 C69 K2 81.0(4) . .
C69 C70 C71 122.3(8) . .
C69 C70 K2 78.6(5) . .
C71 C70 K2 79.1(6) . .
C70 C71 C72 118.2(8) . .
C70 C71 K2 76.2(5) . .
C72 C71 K2 79.7(6) . .
C71 C72 C73 122.6(8) . .
C71 C72 K2 75.8(5) . .
C73 C72 K2 79.4(5) . .
C72 C73 C68 119.6(8) . .
C72 C73 N62 125.4(7) . .
C68 C73 N62 114.9(7) . .
C72 C73 K2 76.1(5) . .
C68 C73 K2 77.3(5) . .
N62 C73 K2 114.4(5) . .
N62 C74 C75 125.5(9) . .
C76 C75 C80 119.6(9) . .
C76 C75 C74 116.4(9) . .
C80 C75 C74 124.0(8) . .
C77 C76 C75 120.3(11) . .
C78 C77 C76 119.8(9) . .
C79 C78 C77 120.3(10) . .
C78 C79 C80 122.8(10) . .
O62 C80 C79 120.9(9) . .
O62 C80 C75 122.0(8) . .
C79 C80 C75 117.0(8) . .
O62 C80 K4 48.7(4) . .
C79 C80 K4 117.1(5) . .
C75 C80 K4 101.4(6) . .
C81 O81 Nd3 137.0(4) . .
C81 O81 K4 100.3(4) . .
Nd3 O81 K4 112.89(17) . .
C100 O82 Nd3 128.0(4) . .
C100 O82 K7 117.9(4) . .
Nd3 O82 K7 104.94(16) . .
C100 O82 K8 84.4(3) . .
Nd3 O82 K8 123.80(18) . .
K7 O82 K8 91.94(13) . .
C100 O82 K9B 71.3(3) . .
Nd3 O82 K9B 95.2(2) . .
K7 O82 K9B 74.2(2) . .
K8 O82 K9B 141.0(2) . .
C87 N81 C88 119.6(6) . .
C87 N81 Nd3 128.5(5) . .
C88 N81 Nd3 111.9(4) . .
C93 N82 C94 116.9(6) . .
C93 N82 Nd3 117.3(4) . .
C94 N82 Nd3 108.3(4) . .
C93 N82 K6 91.1(4) . .
C94 N82 K6 100.5(4) . .
Nd3 N82 K6 121.2(2) . .
O81 C81 C82 120.2(7) . .
O81 C81 C86 121.5(7) . .
C82 C81 C86 118.2(7) . .
O81 C81 K4 55.5(3) . .
C82 C81 K4 96.4(5) . .
C86 C81 K4 114.2(4) . .
C83 C82 C81 121.5(8) . .
C82 C83 C84 121.2(9) . .
C85 C84 C83 119.2(9) . .
C84 C85 C86 121.5(8) . .
C85 C86 C81 118.3(7) . .
C85 C86 C87 116.9(7) . .
C81 C86 C87 124.7(7) . .
N81 C87 C86 127.6(7) . .
C89 C88 N81 123.2(7) . .
C89 C88 C93 121.1(7) . .
N81 C88 C93 115.7(5) . .
C89 C88 K8 76.9(4) . .
N81 C88 K8 113.9(4) . .
C93 C88 K8 78.9(4) . .
C88 C89 C90 121.9(8) . .
C88 C89 K8 78.6(4) . .
C90 C89 K8 79.2(4) . .
C91 C90 C89 118.9(7) . .
C91 C90 K8 78.3(4) . .
C89 C90 K8 76.1(4) . .
C90 C91 C92 119.8(7) . .
C90 C91 K8 77.2(4) . .
C92 C91 K8 76.8(4) . .
C91 C92 C93 122.9(7) . .
C91 C92 K8 78.5(4) . .
C93 C92 K8 78.8(4) . .
N82 C93 C92 126.2(7) . .
N82 C93 C88 118.5(6) . .
C92 C93 C88 115.3(6) . .
N82 C93 K6 64.1(3) . .
C92 C93 K6 100.6(4) . .
C88 C93 K6 107.8(4) . .
N82 C93 K8 115.9(4) . .
C92 C93 K8 76.3(4) . .
C88 C93 K8 75.7(4) . .
K6 C93 K8 176.2(3) . .
N82 C94 C107 109.6(5) . .
N82 C94 C95 114.6(5) . .
C107 C94 C95 110.4(5) . .
N82 C94 K6 55.3(3) . .
C107 C94 K6 94.4(4) . .
C95 C94 K6 155.1(4) . .
C100 C95 C96 120.0(7) . .
C100 C95 C94 123.0(6) . .
C96 C95 C94 116.8(7) . .
C100 C95 K9 77.9(4) . .
C96 C95 K9 82.0(4) . .
C94 C95 K9 106.1(4) . .
C97 C96 C95 122.4(8) . .
C97 C96 K9 83.6(5) . .
C95 C96 K9 72.3(4) . .
C98 C97 C96 118.4(8) . .
C98 C97 K9 79.2(5) . .
C96 C97 K9 72.5(5) . .
C97 C98 C99 121.7(8) . .
C97 C98 K9 77.7(5) . .
C99 C98 K9 74.0(4) . .
C98 C99 C100 121.3(7) . .
C98 C99 K9B 108.4(5) . .
C100 C99 K9B 72.1(4) . .
C98 C99 K8 123.6(5) . .
C100 C99 K8 67.4(4) . .
K9B C99 K8 125.2(2) . .
C98 C99 K9 82.0(5) . .
C100 C99 K9 71.1(4) . .
K9B C99 K9 31.7(2) . .
K8 C99 K9 138.3(2) . .
C98 C99 K7 156.7(6) . .
C100 C99 K7 79.1(4) . .
K9B C99 K7 64.7(2) . .
K8 C99 K7 72.56(16) . .
K9 C99 K7 95.89(18) . .
O82 C100 C95 124.6(6) . .
O82 C100 C99 119.3(6) . .
C95 C100 C99 116.1(7) . .
O82 C100 K9B 84.2(4) . .
C95 C100 K9B 107.2(4) . .
C99 C100 K9B 80.4(4) . .
O82 C100 K8 70.0(3) . .
C95 C100 K8 112.5(4) . .
C99 C100 K8 86.2(4) . .
K9B C100 K8 140.1(3) . .
O82 C100 K9 111.7(4) . .
C95 C100 K9 76.2(4) . .
C99 C100 K9 83.3(4) . .
K9B C100 K9 33.2(2) . .
K8 C100 K9 168.7(3) . .
O82 C100 K7 43.2(3) . .
C95 C100 K7 164.2(5) . .
C99 C100 K7 77.4(4) . .
K9B C100 K7 65.4(2) . .
K8 C100 K7 75.03(16) . .
K9 C100 K7 98.37(17) . .
C101 O101 Nd3 126.1(4) . .
C101 O101 K4 117.9(4) . .
Nd3 O101 K4 105.55(14) . .
C101 O101 K5 83.9(3) . .
Nd3 O101 K5 128.90(18) . .
K4 O101 K5 89.03(12) . .
C120 O102 Nd3 131.3(4) . .
C120 O102 K7 105.6(4) . .
Nd3 O102 K7 112.83(18) . .
C108 N101 C107 118.1(5) . .
C108 N101 Nd3 116.2(4) . .
C107 N101 Nd3 107.5(4) . .
C108 N101 K9 89.1(4) . .
C107 N101 K9 96.2(4) . .
Nd3 N101 K9 128.7(2) . .
C108 N101 K9B 88.5(4) . .
C107 N101 K9B 126.4(4) . .
Nd3 N101 K9B 98.6(2) . .
K9 N101 K9B 34.7(2) . .
C114 N102 C113 119.7(6) . .
C114 N102 Nd3 126.9(5) . .
C113 N102 Nd3 113.1(4) . .
C114 N102 K9B 107.2(4) . .
C113 N102 K9B 79.0(4) . .
Nd3 N102 K9B 87.03(15) . .
O101 C101 C106 123.7(6) . .
O101 C101 C102 120.6(6) . .
C106 C101 C102 115.7(6) . .
O101 C101 K5 70.4(3) . .
C106 C101 K5 115.1(4) . .
C102 C101 K5 85.2(4) . .
O101 C101 K6 110.3(4) . .
C106 C101 K6 78.3(4) . .
C102 C101 K6 81.0(4) . .
K5 C101 K6 164.1(2) . .
C103 C102 C101 123.4(7) . .
C103 C102 K6 83.3(4) . .
C101 C102 K6 72.8(4) . .
C103 C102 K5 124.6(5) . .
C101 C102 K5 68.9(4) . .
K6 C102 K5 141.0(2) . .
C102 C103 C104 120.9(7) . .
C102 C103 K6 72.8(4) . .
C104 C103 K6 77.5(4) . .
C103 C104 C105 118.1(7) . .
C103 C104 K6 78.7(4) . .
C105 C104 K6 73.2(4) . .
C106 C105 C104 121.9(7) . .
C106 C105 K6 74.4(4) . .
C104 C105 K6 81.8(4) . .
C105 C106 C101 119.8(6) . .
C105 C106 C107 116.2(6) . .
C101 C106 C107 123.8(6) . .
C105 C106 K6 80.1(4) . .
C101 C106 K6 75.4(4) . .
C107 C106 K6 110.4(4) . .
N101 C107 C106 114.8(5) . .
N101 C107 C94 109.6(5) . .
C106 C107 C94 110.4(6) . .
N101 C107 K9 58.3(3) . .
C106 C107 K9 151.7(4) . .
C94 C107 K9 97.2(3) . .
N101 C108 C109 124.5(7) . .
N101 C108 C113 119.7(6) . .
C109 C108 C113 115.8(6) . .
N101 C108 K9 65.2(3) . .
C109 C108 K9 94.9(5) . .
C113 C108 K9 112.5(4) . .
N101 C108 K9B 66.8(3) . .
C109 C108 K9B 121.2(5) . .
C113 C108 K9B 84.1(4) . .
K9 C108 K9B 31.7(2) . .
N101 C108 K5 119.4(4) . .
C109 C108 K5 72.8(4) . .
C113 C108 K5 76.2(4) . .
K9 C108 K5 167.4(2) . .
K9B C108 K5 159.7(2) . .
C108 C109 C110 122.5(7) . .
C108 C109 K5 82.6(4) . .
C110 C109 K5 74.8(5) . .
C108 C109 K9 61.9(4) . .
C110 C109 K9 125.4(5) . .
K5 C109 K9 144.4(2) . .
C111 C110 C109 120.4(7) . .
C111 C110 K5 77.1(5) . .
C109 C110 K5 79.7(4) . .
C110 C111 C112 119.4(7) . .
C110 C111 K5 78.0(5) . .
C112 C111 K5 79.8(5) . .
C113 C112 C111 121.1(7) . .
C113 C112 K5 81.7(4) . .
C111 C112 K5 74.8(5) . .
C112 C113 C108 120.7(6) . .
C112 C113 N102 123.7(6) . .
C108 C113 N102 115.3(5) . .
C112 C113 K5 73.7(4) . .
C108 C113 K5 78.9(4) . .
N102 C113 K5 113.3(4) . .
C112 C113 K9B 126.0(5) . .
C108 C113 K9B 71.3(3) . .
N102 C113 K9B 76.6(3) . .
K5 C113 K9B 149.9(2) . .
N102 C114 C115 128.1(6) . .
C116 C115 C120 118.8(7) . .
C116 C115 C114 118.2(6) . .
C120 C115 C114 123.0(6) . .
C117 C116 C115 122.3(8) . .
C116 C117 C118 119.3(8) . .
C119 C118 C117 120.5(8) . .
C118 C119 C120 122.2(8) . .
O102 C120 C119 121.4(6) . .
O102 C120 C115 121.5(6) . .
C119 C120 C115 116.9(6) . .
O102 C120 K7 51.7(3) . .
C119 C120 K7 104.6(4) . .
C115 C120 K7 109.1(4) . .
C121 N121 C125 114.3(9) . .
C121 N121 K1 103.8(6) . .
C125 N121 K1 140.3(7) . .
C122 C121 N121 124.2(10) . .
C123 C122 C121 119.9(12) . .
C122 C123 C124 119.3(13) . .
C125 C124 C123 117.0(12) . .
C124 C125 N121 125.2(12) . .
C130 N122 C126 115.4(8) . .
C130 N122 K3 118.8(6) . .
C126 N122 K3 118.1(6) . .
N122 C126 C127 122.2(9) . .
C128 C127 C126 120.3(9) . .
C129 C128 C127 118.3(9) . .
C128 C129 C130 119.7(10) . .
N122 C130 C129 124.1(9) . .
C135 N123 C131 117.0(8) . .
C135 N123 K3 109.9(5) . .
C131 N123 K3 132.1(7) . .
N123 C131 C132 124.8(10) . .
C131 C132 C133 118.2(10) . .
C132 C133 C134 117.6(10) . .
C135 C134 C133 119.2(11) . .
N123 C135 C134 123.1(9) . .
C136 N124 C140 120.0 . .
C136 N124 K4 113.53(16) . .
C140 N124 K4 124.59(16) . .
N124 C136 C137 120.0 . .
C138 C137 C136 120.0 . .
C137 C138 C139 120.0 . .
C138 C139 C140 120.0 . .
C139 C140 N124 120.0 . .
C145 N125 C141 114.6(10) . .
C145 N125 K6 113.2(8) . .
C141 N125 K6 130.5(7) . .
N125 C141 C142 124.2(11) . .
C141 C142 C143 118.2(13) . .
C142 C143 C144 117.7(12) . .
C145 C144 C143 116.7(13) . .
N125 C145 C144 128.4(13) . .
C146 N126 C150 112.3(14) . .
C146 N126 C50B 111.4(12) . .
C150 N126 C50B 47.8(14) . .
C146 N126 K6 121.7(7) . .
C150 N126 K6 110.8(11) . .
C50B N126 K6 126.5(10) . .
N126 C146 C147 127.6(11) . .
C148 C147 C146 116.9(15) . .
C148 C147 C48B 53.0(14) . .
C146 C147 C48B 111.7(14) . .
C147 C148 C149 118(2) . .
C150 C149 C148 119(2) . .
N126 C150 C149 120(2) . .
C147 C48B C49B 118.4(19) . .
C50B C49B C48B 118(2) . .
C49B C50B N126 123(2) . .
C55B N127 C151 110.0(9) . .
C55B N127 C155 43.8(8) . .
C151 N127 C155 116.5(12) . .
C55B N127 K6 124.0(7) . .
C151 N127 K6 116.6(9) . .
C155 N127 K6 124.9(9) . .
N127 C151 C152 124.1(13) . .
C53B C152 C151 115(2) . .
C53B C152 C153 25.5(12) . .
C151 C152 C153 118.5(16) . .
C154 C153 C152 120(2) . .
C155 C154 C153 122(2) . .
C154 C155 N127 117.1(16) . .
C54B C53B C152 116(3) . .
C53B C54B C55B 123(3) . .
N127 C55B C54B 123.6(13) . .
C156 N128 C160 120.0 . .
C156 N128 K7 111.2(2) . .
C160 N128 K7 128.8(2) . .
N128 C156 C157 120.0 . .
N128 C156 K7 46.79(14) . .
C157 C156 K7 166.75(14) . .
C156 C157 C158 120.0 . .
C159 C158 C157 120.0 . .
C158 C159 C160 120.0 . .
C159 C160 N128 120.0 . .
C161 N129 C165 116.7(11) . .
C161 N129 K9 117.1(9) . .
C165 N129 K9 125.3(7) . .
N129 C161 C162 125.2(13) . .
N129 C161 K9 43.6(8) . .
C162 C161 K9 168.2(9) . .
C163 C162 C161 119.3(14) . .
C164 C163 C162 114.5(14) . .
C163 C164 C165 125.9(12) . .
C164 C165 N129 118.1(9) . .
C170 N130 C166 120.0 . .
C170 N130 K9B 132.3(2) . .
C166 N130 K9B 100.8(2) . .
C170 N130 K9 114.23(14) . .
C166 N130 K9 125.47(14) . .
K9B N130 K9 38.2(3) . .
C167 C166 N130 120.0 . .
C167 C166 K9B 157.6(2) . .
N130 C166 K9B 52.81(19) . .
C166 C167 C168 120.0 . .
C169 C168 C167 120.0 . .
C168 C169 C170 120.0 . .
N130 C170 C169 120.0 . .
C175 N131 C171 116(2) . .
N131 C171 C172 117(2) . .
C173 C172 C171 122(2) . .
C172 C173 C174 119(2) . .
C175 C174 C173 118(2) . .
N131 C175 C174 127(2) . .
C180 N132 C176 118.1(11) . .
C177 C176 N132 121.6(12) . .
C176 C177 C178 121.1(13) . .
C177 C178 C179 118.8(13) . .
C178 C179 C180 118.1(11) . .
N132 C180 C179 122.2(11) . .
C181 N133 C185 120.0 . .
C182 C181 N133 120.0 . .
C183 C182 C181 120.0 . .
C182 C183 C184 120.0 . .
C183 C184 C185 120.0 . .
C184 C185 N133 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.376(4) .
Nd1 O22 2.388(5) .
Nd1 N2 2.428(6) .
Nd1 N21 2.440(5) .
Nd1 O21 2.494(4) .
Nd1 O2 2.522(4) .
Nd1 N22 2.606(6) .
Nd1 N1 2.612(5) .
Nd1 K7 4.1091(16) 1_454
Nd1 K1 4.1163(16) .
Nd1 K2 4.5440(16) .
Nd2 O62 2.367(5) .
Nd2 O41 2.423(5) .
Nd2 N61 2.426(6) .
Nd2 O42 2.440(4) .
Nd2 O61 2.461(4) .
Nd2 N42 2.461(6) .
Nd2 N62 2.670(5) .
Nd2 N41 2.724(6) .
Nd2 K3 3.6593(16) .
Nd2 K4 3.9976(15) .
Nd2 K1 4.1666(15) .
Nd2 K5 4.4751(17) .
Nd3 O102 2.334(4) .
Nd3 O81 2.351(4) .
Nd3 N82 2.463(6) .
Nd3 N101 2.488(6) .
Nd3 O101 2.503(4) .
Nd3 O82 2.514(4) .
Nd3 N102 2.608(6) .
Nd3 N81 2.621(5) .
Nd3 K7 4.1627(16) .
Nd3 K9B 4.168(9) .
Nd3 K4 4.1737(15) .
K1 O22 2.673(5) .
K1 O41 2.676(5) .
K1 O2 2.683(5) .
K1 O61 2.857(4) .
K1 N121 2.990(8) .
K1 C40 3.256(6) .
K1 C20 3.472(9) .
K1 C19 3.489(8) .
K1 C41 3.509(8) .
K1 K2 3.945(2) .
K1 K3 4.100(2) .
K2 O2 2.711(5) .
K2 C20 3.050(7) .
K2 C61 3.125(7) .
K2 C9 3.168(7) .
K2 C62 3.174(7) .
K2 C70 3.180(9) .
K2 C8 3.194(7) .
K2 C69 3.200(7) .
K2 C71 3.216(10) .
K2 C10 3.244(8) .
K2 C72 3.264(9) .
K2 O61 3.288(5) .
K3 O61 2.764(5) .
K3 N122 2.864(7) .
K3 N123 2.875(7) .
K3 N41 3.011(6) .
K3 N42 3.040(6) .
K3 C61 3.063(7) .
K3 O41 3.185(6) .
K3 C53 3.431(7) .
K3 C48 3.437(8) .
K3 C62 3.455(7) .
K3 C39 3.510(7) .
K4 O42 2.652(5) .
K4 O81 2.653(4) .
K4 O62 2.713(5) .
K4 O101 2.736(4) .
K4 N124 2.769(7) .
K4 C81 3.168(7) .
K4 C80 3.391(8) .
K4 C60 3.447(7) .
K4 C59 3.480(8) .
K4 K5 3.943(2) .
K5 O42 2.692(5) .
K5 O101 2.886(4) .
K5 C60 2.978(7) .
K5 C101 3.046(6) .
K5 C48 3.137(7) .
K5 C111 3.138(8) .
K5 C59 3.144(8) .
K5 C110 3.149(8) .
K5 C112 3.199(7) .
K5 C109 3.212(7) .
K5 C49 3.251(9) .
K5 C102 3.253(7) .
K6 N127 2.817(10) .
K6 N125 2.882(9) .
K6 N126 2.895(9) .
K6 N82 2.920(6) .
K6 C101 3.091(6) .
K6 C106 3.128(7) .
K6 C102 3.195(7) .
K6 C105 3.199(7) .
K6 C93 3.246(6) .
K6 C104 3.307(7) .
K6 C103 3.322(7) .
K6 C94 3.491(6) .
K7 O21 2.620(5) 1_656
K7 O102 2.658(4) .
K7 O1 2.705(5) 1_656
K7 N128 2.705(7) .
K7 O82 2.732(5) .
K7 C120 3.264(7) .
K7 C1 3.339(7) 1_656
K7 C21 3.416(7) 1_656
K7 C22 3.438(8) 1_656
K7 C156 3.460(8) .
K7 C99 3.507(8) .
K7 C100 3.528(7) .
K8 O82 2.810(5) .
K8 O21 2.820(5) 1_656
K8 C21 2.950(7) 1_656
K8 C100 2.976(7) .
K8 C22 3.111(7) 1_656
K8 C32 3.181(8) 1_656
K8 C31 3.213(8) 1_656
K8 C99 3.216(8) .
K8 C29 3.218(8) 1_656
K8 C33 3.221(7) 1_656
K8 C30 3.223(8) 1_656
K8 C89 3.227(7) .
K9 N129 2.696(13) .
K9 N130 2.776(6) .
K9 N101 2.843(5) .
K9 C95 3.108(6) .
K9 C100 3.129(7) .
K9 C108 3.132(7) .
K9 C96 3.231(8) .
K9 C99 3.285(7) .
K9 C107 3.323(7) .
K9 C97 3.365(8) .
K9 C98 3.384(8) .
K9 C161 3.478(14) .
K9B N130 2.494(9) .
K9B C100 2.956(8) .
K9B N101 2.994(9) .
K9B C99 3.062(8) .
K9B C166 3.075(8) .
K9B O82 3.104(10) .
K9B C108 3.256(9) .
K9B N102 3.389(10) .
K9B C113 3.419(9) .
O1 C1 1.305(8) .
O1 K7 2.705(5) 1_454
O2 C20 1.344(8) .
N1 C7 1.288(9) .
N1 C8 1.435(9) .
N2 C13 1.353(8) .
N2 C14 1.448(8) .
C1 C2 1.406(11) .
C1 C6 1.414(10) .
C1 K7 3.339(7) 1_454
C2 C3 1.380(11) .
C3 C4 1.400(12) .
C4 C5 1.385(11) .
C5 C6 1.399(10) .
C6 C7 1.439(10) .
C8 C9 1.380(9) .
C8 C13 1.448(9) .
C9 C10 1.408(10) .
C10 C11 1.375(11) .
C11 C12 1.389(10) .
C12 C13 1.420(9) .
C14 C15 1.512(9) .
C14 C27 1.564(10) .
C15 C16 1.386(10) .
C15 C20 1.440(11) .
C16 C17 1.377(11) .
C17 C18 1.400(12) .
C18 C19 1.371(11) .
C19 C20 1.403(10) .
O21 C21 1.345(8) .
O21 K7 2.620(5) 1_454
O21 K8 2.820(5) 1_454
O22 C40 1.328(8) .
N21 C28 1.349(9) .
N21 C27 1.459(9) .
N22 C34 1.303(10) .
N22 C33 1.424(9) .
C21 C22 1.394(9) .
C21 C26 1.418(9) .
C21 K8 2.950(7) 1_454
C21 K7 3.416(7) 1_454
C22 C23 1.386(10) .
C22 K8 3.111(7) 1_454
C22 K7 3.438(8) 1_454
C23 C24 1.356(11) .
C24 C25 1.407(11) .
C25 C26 1.395(10) .
C26 C27 1.530(9) .
C28 C29 1.436(10) .
C28 C33 1.436(11) .
C28 K8 3.254(7) 1_454
C29 C30 1.374(11) .
C29 K8 3.218(8) 1_454
C30 C31 1.391(12) .
C30 K8 3.223(8) 1_454
C31 C32 1.377(10) .
C31 K8 3.213(8) 1_454
C32 C33 1.380(10) .
C32 K8 3.181(8) 1_454
C33 K8 3.221(7) 1_454
C34 C35 1.437(10) .
C35 C36 1.394(9) .
C35 C40 1.413(9) .
C36 C37 1.358(12) .
C37 C38 1.390(11) .
C38 C39 1.386(11) .
C39 C40 1.409(10) .
O41 C41 1.318(9) .
O42 C60 1.335(8) .
N41 C47 1.263(9) .
N41 C48 1.413(10) .
N42 C53 1.374(9) .
N42 C54 1.459(9) .
C41 C46 1.403(11) .
C41 C42 1.421(12) .
C42 C43 1.377(13) .
C43 C44 1.445(14) .
C44 C45 1.325(12) .
C45 C46 1.427(11) .
C46 C47 1.442(11) .
C48 C49 1.413(11) .
C48 C53 1.421(11) .
C49 C50 1.359(13) .
C50 C51 1.352(13) .
C51 C52 1.380(12) .
C52 C53 1.444(11) .
C54 C55 1.535(9) .
C54 C67 1.540(9) .
C55 C56 1.398(9) .
C55 C60 1.428(9) .
C56 C57 1.408(10) .
C57 C58 1.380(11) .
C58 C59 1.385(10) .
C59 C60 1.394(9) .
O61 C61 1.322(7) .
O62 C80 1.305(9) .
N61 C68 1.345(9) .
N61 C67 1.423(8) .
N62 C74 1.284(10) .
N62 C73 1.455(9) .
C61 C66 1.415(9) .
C61 C62 1.430(9) .
C62 C63 1.394(10) .
C63 C64 1.385(10) .
C64 C65 1.376(9) .
C65 C66 1.387(9) .
C66 C67 1.542(8) .
C68 C73 1.425(10) .
C68 C69 1.443(10) .
C69 C70 1.355(11) .
C70 C71 1.370(13) .
C71 C72 1.375(12) .
C72 C73 1.397(11) .
C74 C75 1.466(13) .
C75 C76 1.416(12) .
C75 C80 1.428(13) .
C76 C77 1.398(15) .
C77 C78 1.396(17) .
C78 C79 1.351(12) .
C79 C80 1.426(11) .
O81 C81 1.320(8) .
O82 C100 1.295(8) .
N81 C87 1.305(9) .
N81 C88 1.418(9) .
N82 C93 1.361(8) .
N82 C94 1.452(8) .
C81 C82 1.388(10) .
C81 C86 1.419(10) .
C82 C83 1.359(11) .
C83 C84 1.372(13) .
C84 C85 1.368(12) .
C85 C86 1.407(11) .
C86 C87 1.444(10) .
C88 C89 1.376(9) .
C88 C93 1.435(10) .
C89 C90 1.390(11) .
C90 C91 1.386(11) .
C91 C92 1.397(10) .
C92 C93 1.410(9) .
C94 C107 1.544(9) .
C94 C95 1.545(9) .
C95 C100 1.397(10) .
C95 C96 1.411(11) .
C96 C97 1.370(11) .
C97 C98 1.351(12) .
C98 C99 1.389(11) .
C99 C100 1.431(9) .
O101 C101 1.328(8) .
O102 C120 1.309(8) .
N101 C108 1.362(8) .
N101 C107 1.443(9) .
N102 C114 1.272(9) .
N102 C113 1.437(9) .
C101 C106 1.417(9) .
C101 C102 1.428(9) .
C102 C103 1.358(10) .
C103 C104 1.368(11) .
C104 C105 1.411(10) .
C105 C106 1.397(10) .
C106 C107 1.518(9) .
C108 C109 1.398(10) .
C108 C113 1.429(9) .
C109 C110 1.405(10) .
C110 C111 1.353(11) .
C111 C112 1.396(10) .
C112 C113 1.391(9) .
C114 C115 1.462(10) .
C115 C116 1.399(10) .
C115 C120 1.446(9) .
C116 C117 1.379(12) .
C117 C118 1.392(13) .
C118 C119 1.373(12) .
C119 C120 1.420(10) .
N121 C121 1.326(11) .
N121 C125 1.333(12) .
C121 C122 1.323(14) .
C122 C123 1.319(16) .
C123 C124 1.372(18) .
C124 C125 1.332(17) .
N122 C130 1.340(11) .
N122 C126 1.343(11) .
C126 C127 1.387(12) .
C127 C128 1.344(14) .
C128 C129 1.345(14) .
C129 C130 1.363(13) .
N123 C135 1.316(10) .
N123 C131 1.317(12) .
C131 C132 1.351(12) .
C132 C133 1.364(15) .
C133 C134 1.397(16) .
C134 C135 1.347(13) .
N124 C136 1.3900 .
N124 C140 1.3900 .
C136 C137 1.3900 .
C137 C138 1.3900 .
C138 C139 1.3900 .
C139 C140 1.3900 .
N125 C145 1.307(12) .
N125 C141 1.343(15) .
C141 C142 1.374(17) .
C142 C143 1.383(19) .
C143 C144 1.42(2) .
C144 C145 1.321(16) .
N126 C146 1.257(13) .
N126 C150 1.35(3) .
N126 C50B 1.41(2) .
C146 C147 1.370(14) .
C147 C148 1.26(3) .
C147 C48B 1.37(2) .
C148 C149 1.37(3) .
C149 C150 1.36(3) .
C48B C49B 1.42(3) .
C49B C50B 1.31(3) .
N127 C55B 1.200(10) .
N127 C151 1.316(13) .
N127 C155 1.55(2) .
C151 C152 1.394(15) .
C152 C53B 1.31(5) .
C152 C153 1.41(3) .
C153 C154 1.40(4) .
C154 C155 1.37(3) .
C53B C54B 1.27(6) .
C54B C55B 1.34(2) .
N128 C156 1.3900 .
N128 C160 1.3901 .
C156 C157 1.3900 .
C157 C158 1.3900 .
C158 C159 1.3900 .
C159 C160 1.3900 .
N129 C161 1.289(14) .
N129 C165 1.412(13) .
C161 C162 1.408(18) .
C162 C163 1.385(18) .
C163 C164 1.356(18) .
C164 C165 1.372(15) .
N130 C170 1.3900 .
N130 C166 1.3900 .
C166 C167 1.3900 .
C167 C168 1.3900 .
C168 C169 1.3900 .
C169 C170 1.3900 .
N131 C175 1.24(3) .
N131 C171 1.28(3) .
C171 C172 1.37(4) .
C172 C173 1.20(4) .
C173 C174 1.27(4) .
C174 C175 1.25(3) .
N132 C180 1.301(12) .
N132 C176 1.334(14) .
C176 C177 1.310(15) .
C177 C178 1.321(17) .
C178 C179 1.357(17) .
C179 C180 1.358(15) .
N133 C181 1.3900 .
N133 C185 1.3900 .
C181 C182 1.3900 .
C182 C183 1.3900 .
C183 C184 1.3900 .
C184 C185 1.3900 .
