#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/16/4331633.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331633
loop_
_publ_author_name
'Cortés-Llamas, Sara-Ángelica'
'Hernández-Lamoneda, Ramón'
'Velázquez-Carmona, Miguel-Ángel'
'Muñoz-Hernández, Miguel-Angel'
'Toscano, Rubén A.'
_publ_section_title
;
 3,5-Dimethyl and 3,5-Di-tert-butylpyrazolato Complexes with Alkali
 Metals:  Monomeric, Dimeric, Cluster, and 1D Chain Structures
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              286
_journal_page_last               294
_journal_paper_doi               10.1021/ic051294y
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C66 H115 N12 Na 7 O, 6( C6 H6)'
_chemical_formula_sum            'C102 H151 N12 Na7 O'
_chemical_formula_weight         1722.28
_chemical_name_systematic
; 
μ7-Hydroxo-tris(μ4-3,5-Di-tert-butyl-1H-pyrazolato)-
tris(μ3-3,5-Di-tert-butyl-1H-pyrazolato)-hepta-sodium, bencene solvate
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.396(6)
_cell_length_b                   20.922(4)
_cell_length_c                   34.878(7)
_cell_measurement_temperature    100(2)
_cell_volume                     20155(7)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23C (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            61795
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             7456
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2376
_refine_ls_number_reflns         32587
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0694
_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)+(0.1018P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.2038
_reflns_number_gt                17796
_reflns_number_total             32587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051294ysup4.cif
_cod_data_source_block           Compound_4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C102 H151 N12 Na7 O1'
_cod_database_code               4331633
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.26301(5) 0.30691(7) 1.06227(4) 0.0309(3) Uani 1 1 d . . .
Na2 Na 0.17516(5) 0.31540(6) 1.00081(3) 0.0236(3) Uani 1 1 d . . .
Na3 Na 0.32559(5) 0.31974(6) 1.00826(3) 0.0246(3) Uani 1 1 d . . .
Na4 Na 0.23839(4) 0.31905(6) 0.94831(3) 0.0229(3) Uani 1 1 d . . .
Na5 Na 0.32852(5) 0.17388(7) 1.00562(4) 0.0349(4) Uani 1 1 d . . .
Na6 Na 0.23442(5) 0.18362(6) 0.94388(4) 0.0259(3) Uani 1 1 d . . .
Na7 Na 0.18370(6) 0.17404(6) 1.00731(4) 0.0344(4) Uani 1 1 d . . .
O1 O 0.24994(8) 0.25091(12) 1.00209(7) 0.0217(5) Uani 1 1 d D . .
H1 H 0.2513(17) 0.2248(19) 1.0166(12) 0.071(19) Uiso 1 1 d D . .
N1 N 0.18109(10) 0.22594(14) 1.06527(7) 0.0227(7) Uani 1 1 d . . .
N2 N 0.17989(10) 0.29256(13) 1.06544(7) 0.0227(7) Uani 1 1 d . . .
C3 C 0.16033(11) 0.31062(16) 1.09465(9) 0.0215(8) Uani 1 1 d . . .
C4 C 0.14902(12) 0.25748(16) 1.11343(9) 0.0262(8) Uani 1 1 d . . .
H4 H 0.1350 0.2566 1.1350 0.031 Uiso 1 1 calc R . .
C5 C 0.16247(12) 0.20541(17) 1.09426(9) 0.0237(8) Uani 1 1 d . . .
C6 C 0.15405(12) 0.38018(17) 1.10369(10) 0.0252(8) Uani 1 1 d . . .
C7 C 0.16803(14) 0.42423(18) 1.07399(11) 0.0371(10) Uani 1 1 d . . .
H7A H 0.2016 0.4182 1.0742 0.056 Uiso 1 1 calc R . .
H7B H 0.1627 0.4678 1.0806 0.056 Uiso 1 1 calc R . .
H7C H 0.1487 0.4148 1.0482 0.056 Uiso 1 1 calc R . .
C8 C 0.10121(13) 0.39280(18) 1.10413(11) 0.0377(10) Uani 1 1 d . . .
H8A H 0.0811 0.3847 1.0784 0.057 Uiso 1 1 calc R . .
H8B H 0.0975 0.4365 1.1112 0.057 Uiso 1 1 calc R . .
H8C H 0.0918 0.3651 1.1230 0.057 Uiso 1 1 calc R . .
C9 C 0.18541(15) 0.39596(19) 1.14365(11) 0.0459(11) Uani 1 1 d . . .
H9A H 0.1765 0.3692 1.1632 0.069 Uiso 1 1 calc R . .
H9B H 0.1809 0.4400 1.1497 0.069 Uiso 1 1 calc R . .
H9C H 0.2188 0.3887 1.1435 0.069 Uiso 1 1 calc R . .
C10 C 0.16042(13) 0.13530(18) 1.10381(10) 0.0302(9) Uani 1 1 d . . .
C11 C 0.10911(17) 0.1196(2) 1.10855(13) 0.0533(13) Uani 1 1 d . . .
H11A H 0.0861 0.1273 1.0841 0.080 Uiso 1 1 calc R . .
H11B H 0.1016 0.1461 1.1288 0.080 Uiso 1 1 calc R . .
H11C H 0.1076 0.0754 1.1157 0.080 Uiso 1 1 calc R . .
C12 C 0.19657(19) 0.1219(2) 1.14161(12) 0.0627(15) Uani 1 1 d . . .
H12A H 0.1948 0.0777 1.1484 0.094 Uiso 1 1 calc R . .
H12B H 0.1896 0.1482 1.1622 0.094 Uiso 1 1 calc R . .
H12C H 0.2285 0.1314 1.1384 0.094 Uiso 1 1 calc R . .
C13 C 0.17070(15) 0.09230(17) 1.07234(10) 0.0360(10) Uani 1 1 d . . .
H13A H 0.1463 0.0982 1.0485 0.054 Uiso 1 1 calc R . .
H13B H 0.1706 0.0486 1.0807 0.054 Uiso 1 1 calc R . .
H13C H 0.2019 0.1026 1.0677 0.054 Uiso 1 1 calc R . .
N14 N 0.22774(10) 0.40115(13) 0.99149(7) 0.0204(7) Uani 1 1 d . . .
N15 N 0.27083(10) 0.40135(14) 1.02002(7) 0.0231(7) Uani 1 1 d . . .
C16 C 0.28251(12) 0.46268(17) 1.02864(9) 0.0226(8) Uani 1 1 d . . .
C17 C 0.24805(12) 0.50276(17) 1.00651(10) 0.0256(8) Uani 1 1 d . . .
H17 H 0.2475 0.5472 1.0069 0.031 Uiso 1 1 calc R . .
C18 C 0.21443(12) 0.46215(17) 0.98370(9) 0.0219(8) Uani 1 1 d . . .
C19 C 0.32677(13) 0.48209(18) 1.05945(10) 0.0294(9) Uani 1 1 d . . .
C20 C 0.36738(13) 0.43389(18) 1.06285(11) 0.0378(10) Uani 1 1 d . . .
H20A H 0.3571 0.3933 1.0709 0.057 Uiso 1 1 calc R . .
H20B H 0.3953 0.4484 1.0821 0.057 Uiso 1 1 calc R . .
H20C H 0.3755 0.4294 1.0378 0.057 Uiso 1 1 calc R . .
C21 C 0.34489(14) 0.54694(18) 1.04919(12) 0.0442(11) Uani 1 1 d . . .
H21A H 0.3525 0.5447 1.0238 0.066 Uiso 1 1 calc R . .
H21B H 0.3734 0.5585 1.0687 0.066 Uiso 1 1 calc R . .
H21C H 0.3202 0.5785 1.0486 0.066 Uiso 1 1 calc R . .
C22 C 0.31326(16) 0.4871(2) 1.09821(11) 0.0559(13) Uani 1 1 d . . .
H22A H 0.2877 0.5179 1.0963 0.084 Uiso 1 1 calc R . .
H22B H 0.3409 0.5005 1.1180 0.084 Uiso 1 1 calc R . .
H22C H 0.3024 0.4462 1.1052 0.084 Uiso 1 1 calc R . .
C23 C 0.17013(13) 0.48042(17) 0.95311(10) 0.0289(9) Uani 1 1 d . . .
C24 C 0.18481(16) 0.4938(2) 0.91572(11) 0.0478(11) Uani 1 1 d . . .
H24A H 0.2092 0.5265 0.9201 0.072 Uiso 1 1 calc R . .
H24B H 0.1572 0.5080 0.8961 0.072 Uiso 1 1 calc R . .
H24C H 0.1976 0.4555 0.9068 0.072 Uiso 1 1 calc R . .
C25 C 0.14773(14) 0.54100(17) 0.96533(11) 0.0389(10) Uani 1 1 d . . .
H25A H 0.1406 0.5347 0.9907 0.058 Uiso 1 1 calc R . .
H25B H 0.1184 0.5507 0.9462 0.058 Uiso 1 1 calc R . .
H25C H 0.1701 0.5758 0.9668 0.058 Uiso 1 1 calc R . .
C26 C 0.13265(14) 0.42731(18) 0.94653(11) 0.0408(10) Uani 1 1 d . . .
H26A H 0.1465 0.3891 0.9387 0.061 Uiso 1 1 calc R . .
H26B H 0.1052 0.4398 0.9262 0.061 Uiso 1 1 calc R . .
H26C H 0.1225 0.4195 0.9705 0.061 Uiso 1 1 calc R . .
N27 N 0.31706(10) 0.28467(13) 0.94247(7) 0.0214(7) Uani 1 1 d . . .
N28 N 0.31432(10) 0.21812(14) 0.94015(7) 0.0231(7) Uani 1 1 d . . .
C29 C 0.33901(13) 0.19937(17) 0.91409(10) 0.0257(8) Uani 1 1 d . A .
C30 C 0.35817(12) 0.25222(16) 0.89957(9) 0.0255(8) Uani 1 1 d . . .
H30 H 0.3771 0.2525 0.8811 0.031 Uiso 1 1 calc R . .
C31 C 0.34361(12) 0.30457(16) 0.91792(9) 0.0217(8) Uani 1 1 d . B .
C32 C 0.34233(15) 0.12931(18) 0.90401(11) 0.0363(10) Uani 1 1 d . . .
C33 C 0.3987(3) 0.1169(4) 0.9014(3) 0.049(3) Uani 0.497(9) 1 d PDU A 1
H33A H 0.4016 0.0748 0.8912 0.073 Uiso 0.497(9) 1 calc PR A 1
H33B H 0.4196 0.1205 0.9273 0.073 Uiso 0.497(9) 1 calc PR A 1
H33C H 0.4078 0.1481 0.8843 0.073 Uiso 0.497(9) 1 calc PR A 1
C34 C 0.3129(4) 0.1127(4) 0.8683(2) 0.051(3) Uani 0.497(9) 1 d PDU A 1
H34A H 0.3207 0.0702 0.8615 0.076 Uiso 0.497(9) 1 calc PR A 1
H34B H 0.3178 0.1421 0.8484 0.076 Uiso 0.497(9) 1 calc PR A 1
H34C H 0.2797 0.1143 0.8701 0.076 Uiso 0.497(9) 1 calc PR A 1
C35 C 0.3533(4) 0.0868(5) 0.9375(2) 0.041(3) Uiso 0.497(9) 1 d PDU A 1
H35A H 0.3296 0.0921 0.9529 0.061 Uiso 0.497(9) 1 calc PR A 1
H35B H 0.3849 0.0965 0.9534 0.061 Uiso 0.497(9) 1 calc PR A 1
H35C H 0.3527 0.0434 0.9284 0.061 Uiso 0.497(9) 1 calc PR A 1
C333 C 0.2871(3) 0.1118(5) 0.8776(2) 0.036(2) Uiso 0.503(9) 1 d PDU A 2
H33D H 0.2766 0.1444 0.8580 0.054 Uiso 0.503(9) 1 calc PR A 2
H33E H 0.2650 0.1097 0.8946 0.054 Uiso 0.503(9) 1 calc PR A 2
H33F H 0.2877 0.0713 0.8648 0.054 Uiso 0.503(9) 1 calc PR A 2
C334 C 0.3364(4) 0.0843(4) 0.9367(2) 0.032(2) Uiso 0.503(9) 1 d PDU A 2
H33G H 0.3039 0.0872 0.9401 0.048 Uiso 0.503(9) 1 calc PR A 2
H33H H 0.3587 0.0961 0.9608 0.048 Uiso 0.503(9) 1 calc PR A 2
H33I H 0.3428 0.0413 0.9299 0.048 Uiso 0.503(9) 1 calc PR A 2
C335 C 0.3693(4) 0.1226(5) 0.8745(3) 0.057(3) Uiso 0.503(9) 1 d PDU A 2
H33J H 0.3682 0.0789 0.8660 0.085 Uiso 0.503(9) 1 calc PR A 2
H33K H 0.4023 0.1350 0.8852 0.085 Uiso 0.503(9) 1 calc PR A 2
H33L H 0.3555 0.1495 0.8525 0.085 Uiso 0.503(9) 1 calc PR A 2
C36 C 0.35440(14) 0.37454(17) 0.91336(10) 0.0305(9) Uani 1 1 d . . .
C37 C 0.3998(3) 0.3930(4) 0.9449(3) 0.060(3) Uani 0.548(10) 1 d PDU B 1
H37A H 0.4058 0.4380 0.9432 0.089 Uiso 0.548(10) 1 calc PR B 1
H37B H 0.4271 0.3694 0.9406 0.089 Uiso 0.548(10) 1 calc PR B 1
H37C H 0.3948 0.3833 0.9706 0.089 Uiso 0.548(10) 1 calc PR B 1
C38 C 0.3630(5) 0.3893(4) 0.8746(2) 0.064(3) Uani 0.548(10) 1 d PDU B 1
H38A H 0.3340 0.3817 0.8547 0.095 Uiso 0.548(10) 1 calc PR B 1
H38B H 0.3885 0.3625 0.8697 0.095 Uiso 0.548(10) 1 calc PR B 1
H38C H 0.3723 0.4333 0.8738 0.095 Uiso 0.548(10) 1 calc PR B 1
C39 C 0.3131(3) 0.4180(4) 0.9206(3) 0.037(2) Uani 0.548(10) 1 d PDU B 1
H39A H 0.3083 0.4103 0.9466 0.055 Uiso 0.548(10) 1 calc PR B 1
H39B H 0.2837 0.4086 0.9015 0.055 Uiso 0.548(10) 1 calc PR B 1
H39C H 0.3216 0.4620 0.9183 0.055 Uiso 0.548(10) 1 calc PR B 1
C337 C 0.4091(3) 0.3827(5) 0.9172(4) 0.050(3) Uani 0.452(10) 1 d PDU B 2
H33M H 0.4166 0.4273 0.9158 0.075 Uiso 0.452(10) 1 calc PR B 2
H33N H 0.4185 0.3602 0.8962 0.075 Uiso 0.452(10) 1 calc PR B 2
H33O H 0.4265 0.3657 0.9420 0.075 Uiso 0.452(10) 1 calc PR B 2
C338 C 0.3298(4) 0.3921(6) 0.8712(3) 0.056(3) Uiso 0.452(10) 1 d PDU B 2
H33P H 0.2953 0.3923 0.8682 0.084 Uiso 0.452(10) 1 calc PR B 2
H33Q H 0.3382 0.3614 0.8535 0.084 Uiso 0.452(10) 1 calc PR B 2
H33R H 0.3403 0.4338 0.8652 0.084 Uiso 0.452(10) 1 calc PR B 2
C339 C 0.3387(6) 0.4171(6) 0.9411(4) 0.065(4) Uani 0.452(10) 1 d PDU B 2
H33S H 0.3485 0.4600 0.9372 0.098 Uiso 0.452(10) 1 calc PR B 2
H33T H 0.3532 0.4038 0.9676 0.098 Uiso 0.452(10) 1 calc PR B 2
H33U H 0.3041 0.4154 0.9369 0.098 Uiso 0.452(10) 1 calc PR B 2
N40 N 0.26957(11) 0.09653(14) 1.01207(8) 0.0303(7) Uani 1 1 d . . .
N41 N 0.22911(11) 0.09467(14) 0.98132(8) 0.0289(7) Uani 1 1 d . . .
C42 C 0.21389(14) 0.03434(18) 0.97638(10) 0.0300(9) Uani 1 1 d . . .
C43 C 0.24376(15) -0.00437(19) 1.00352(11) 0.0391(10) Uani 1 1 d . . .
H43 H 0.2414 -0.0483 1.0066 0.047 Uiso 1 1 calc R . .
C44 C 0.27798(13) 0.03645(17) 1.02512(10) 0.0293(9) Uani 1 1 d . . .
C45 C 0.16977(16) 0.01583(19) 0.94550(12) 0.0428(11) Uani 1 1 d . . .
C46 C 0.1560(2) 0.0661(2) 0.91533(14) 0.0789(18) Uani 1 1 d . . .
H46A H 0.1493 0.1050 0.9276 0.118 Uiso 1 1 calc R . .
H46B H 0.1277 0.0529 0.8961 0.118 Uiso 1 1 calc R . .
H46C H 0.1822 0.0731 0.9026 0.118 Uiso 1 1 calc R . .
C47 C 0.1267(2) 0.0062(3) 0.96382(17) 0.112(2) Uani 1 1 d . . .
H47A H 0.1345 -0.0255 0.9842 0.168 Uiso 1 1 calc R . .
H47B H 0.0993 -0.0078 0.9439 0.168 Uiso 1 1 calc R . .
H47C H 0.1191 0.0459 0.9749 0.168 Uiso 1 1 calc R . .
C48 C 0.1785(2) -0.0453(3) 0.92654(18) 0.122(3) Uani 1 1 d . . .
H48A H 0.2082 -0.0424 0.9179 0.182 Uiso 1 1 calc R . .
H48B H 0.1522 -0.0535 0.9043 0.182 Uiso 1 1 calc R . .
H48C H 0.1809 -0.0796 0.9452 0.182 Uiso 1 1 calc R . .
C49 C 0.31881(15) 0.01991(19) 1.05920(12) 0.0398(10) Uani 1 1 d . . .
C50 C 0.29904(19) 0.0082(3) 1.09421(13) 0.0866(19) Uani 1 1 d . . .
H50A H 0.2869 0.0475 1.1023 0.130 Uiso 1 1 calc R . .
H50B H 0.3242 -0.0081 1.1153 0.130 Uiso 1 1 calc R . .
H50C H 0.2732 -0.0224 1.0878 0.130 Uiso 1 1 calc R . .
C51 C 0.34338(18) -0.0421(2) 1.05067(16) 0.0742(16) Uani 1 1 d . . .
H51A H 0.3212 -0.0772 1.0493 0.111 Uiso 1 1 calc R . .
H51B H 0.3716 -0.0498 1.0714 0.111 Uiso 1 1 calc R . .
H51C H 0.3527 -0.0382 1.0260 0.111 Uiso 1 1 calc R . .
C52 C 0.35751(18) 0.0711(2) 1.06752(14) 0.0716(16) Uani 1 1 d . . .
H52A H 0.3714 0.0758 1.0451 0.107 Uiso 1 1 calc R . .
H52B H 0.3823 0.0591 1.0901 0.107 Uiso 1 1 calc R . .
H52C H 0.3434 0.1109 1.0727 0.107 Uiso 1 1 calc R . .
N53 N 0.34260(10) 0.26103(13) 1.07869(8) 0.0263(7) Uani 1 1 d . . .
N54 N 0.37012(10) 0.24808(13) 1.05182(7) 0.0237(7) Uani 1 1 d . . .
C55 C 0.41629(12) 0.23762(17) 1.07134(9) 0.0260(8) Uani 1 1 d . . .
C56 C 0.41924(13) 0.24287(18) 1.11018(10) 0.0323(9) Uani 1 1 d . . .
H56 H 0.4467 0.2378 1.1305 0.039 Uiso 1 1 calc R . .
C57 C 0.37258(13) 0.25746(17) 1.11359(10) 0.0278(9) Uani 1 1 d . . .
C58 C 0.45584(13) 0.22617(18) 1.05029(10) 0.0303(9) Uani 1 1 d . . .
C59 C 0.49648(16) 0.1856(2) 1.07512(12) 0.0600(14) Uani 1 1 d . . .
H59A H 0.5110 0.2081 1.0989 0.090 Uiso 1 1 calc R . .
H59B H 0.5205 0.1774 1.0604 0.090 Uiso 1 1 calc R . .
H59C H 0.4834 0.1458 1.0816 0.090 Uiso 1 1 calc R . .
C60 C 0.47651(17) 0.2891(2) 1.04128(13) 0.0560(13) Uani 1 1 d . . .
H60A H 0.4516 0.3140 1.0245 0.084 Uiso 1 1 calc R . .
H60B H 0.5022 0.2817 1.0281 0.084 Uiso 1 1 calc R . .
H60C H 0.4889 0.3119 1.0654 0.084 Uiso 1 1 calc R . .
C61 C 0.43748(14) 0.1884(2) 1.01318(11) 0.0483(12) Uani 1 1 d . . .
H61A H 0.4250 0.1481 1.0196 0.072 Uiso 1 1 calc R . .
H61B H 0.4635 0.1811 1.0004 0.072 Uiso 1 1 calc R . .
H61C H 0.4122 0.2118 0.9958 0.072 Uiso 1 1 calc R . .
C62 C 0.35583(14) 0.26753(19) 1.15007(10) 0.0366(10) Uani 1 1 d . . .
C63 C 0.30379(14) 0.2933(2) 1.14223(11) 0.0472(12) Uani 1 1 d . . .
H63A H 0.3016 0.3324 1.1275 0.071 Uiso 1 1 calc R . .
H63B H 0.2953 0.3013 1.1669 0.071 Uiso 1 1 calc R . .
H63C H 0.2820 0.2623 1.1274 0.071 Uiso 1 1 calc R . .
C64 C 0.35772(16) 0.2032(2) 1.17101(11) 0.0480(12) Uani 1 1 d . . .
H64A H 0.3376 0.1731 1.1540 0.072 Uiso 1 1 calc R . .
H64B H 0.3463 0.2083 1.1947 0.072 Uiso 1 1 calc R . .
H64C H 0.3905 0.1879 1.1776 0.072 Uiso 1 1 calc R . .
C65 C 0.38895(15) 0.3157(2) 1.17572(11) 0.0451(11) Uani 1 1 d . . .
H65A H 0.4213 0.2990 1.1827 0.068 Uiso 1 1 calc R . .
H65B H 0.3778 0.3235 1.1993 0.068 Uiso 1 1 calc R . .
H65C H 0.3887 0.3550 1.1615 0.068 Uiso 1 1 calc R . .
N66 N 0.16614(10) 0.25412(12) 0.92548(7) 0.0227(7) Uani 1 1 d . . .
N67 N 0.13860(10) 0.24024(13) 0.95212(8) 0.0249(7) Uani 1 1 d . . .
C68 C 0.09186(13) 0.23630(17) 0.93270(10) 0.0292(9) Uani 1 1 d . . .
C69 C 0.08875(13) 0.24714(17) 0.89411(10) 0.0315(9) Uani 1 1 d . . .
H69 H 0.0608 0.2472 0.8740 0.038 Uiso 1 1 calc R . .
C70 C 0.13566(12) 0.25812(16) 0.89055(9) 0.0249(8) Uani 1 1 d . . .
C71 C 0.05107(14) 0.2254(2) 0.95233(11) 0.0362(10) Uani 1 1 d . . .
C72 C 0.0244(2) 0.2866(3) 0.9533(2) 0.127(3) Uani 1 1 d . . .
H72A H 0.0453 0.3170 0.9695 0.191 Uiso 1 1 calc R . .
H72B H -0.0034 0.2790 0.9639 0.191 Uiso 1 1 calc R . .
H72C H 0.0141 0.3033 0.9270 0.191 Uiso 1 1 calc R . .
C73 C 0.0155(2) 0.1772(3) 0.92978(16) 0.102(2) Uani 1 1 d . . .
H73A H 0.0038 0.1916 0.9031 0.153 Uiso 1 1 calc R . .
H73B H -0.0112 0.1727 0.9421 0.153 Uiso 1 1 calc R . .
H73C H 0.0313 0.1366 0.9298 0.153 Uiso 1 1 calc R . .
C74 C 0.06821(18) 0.1995(3) 0.99245(14) 0.108(2) Uani 1 1 d . . .
H74A H 0.0835 0.1588 0.9911 0.161 Uiso 1 1 calc R . .
H74B H 0.0412 0.1942 1.0044 0.161 Uiso 1 1 calc R . .
H74C H 0.0911 0.2285 1.0080 0.161 Uiso 1 1 calc R . .
C75 C 0.15327(12) 0.26983(17) 0.85464(9) 0.0272(9) Uani 1 1 d . . .
C76 C 0.20209(13) 0.30395(18) 0.86344(10) 0.0345(9) Uani 1 1 d . . .
H76A H 0.1999 0.3427 0.8777 0.052 Uiso 1 1 calc R . .
H76B H 0.2108 0.3140 0.8391 0.052 Uiso 1 1 calc R . .
H76C H 0.2263 0.2766 0.8790 0.052 Uiso 1 1 calc R . .
C77 C 0.11688(14) 0.31186(19) 0.82719(10) 0.0419(11) Uani 1 1 d . . .
H77A H 0.0859 0.2910 0.8210 0.063 Uiso 1 1 calc R . .
H77B H 0.1275 0.3192 0.8034 0.063 Uiso 1 1 calc R . .
H77C H 0.1141 0.3520 0.8398 0.063 Uiso 1 1 calc R . .
C78 C 0.15826(15) 0.20547(18) 0.83541(11) 0.0408(10) Uani 1 1 d . . .
H78A H 0.1814 0.1795 0.8532 0.061 Uiso 1 1 calc R . .
H78B H 0.1691 0.2121 0.8116 0.061 Uiso 1 1 calc R . .
H78C H 0.1275 0.1842 0.8293 0.061 Uiso 1 1 calc R . .
Na8 Na 0.32279(5) 0.69176(7) 0.28306(4) 0.0371(4) Uani 1 1 d . . .
Na9 Na 0.22872(5) 0.68903(6) 0.30587(4) 0.0268(3) Uani 1 1 d . . .
Na10 Na 0.26882(5) 0.68284(6) 0.20211(4) 0.0248(3) Uani 1 1 d . . .
Na11 Na 0.17988(5) 0.68758(6) 0.22594(3) 0.0243(3) Uani 1 1 d . . .
Na12 Na 0.27023(5) 0.82777(7) 0.19952(4) 0.0305(3) Uani 1 1 d . . .
Na13 Na 0.17633(5) 0.82351(6) 0.22587(4) 0.0250(3) Uani 1 1 d . . .
Na14 Na 0.24122(5) 0.83148(6) 0.30246(4) 0.0350(4) Uani 1 1 d . . .
O2 O 0.24744(9) 0.75288(12) 0.25179(6) 0.0202(5) Uani 1 1 d D . .
H2 H 0.2682(12) 0.7758(17) 0.2555(11) 0.030(13) Uiso 1 1 d D . .
N79 N 0.30495(10) 0.71299(14) 0.34391(8) 0.0245(7) Uani 1 1 d . . .
N80 N 0.30820(10) 0.77918(14) 0.34265(8) 0.0258(7) Uani 1 1 d . . .
C81 C 0.33780(12) 0.79844(17) 0.37563(9) 0.0262(9) Uani 1 1 d . . .
C82 C 0.35424(13) 0.74569(16) 0.39850(10) 0.0279(9) Uani 1 1 d . . .
H82 H 0.3757 0.7455 0.4231 0.034 Uiso 1 1 calc R . .
C83 C 0.33264(12) 0.69333(17) 0.37767(9) 0.0243(8) Uani 1 1 d . . .
C84 C 0.35017(14) 0.86778(17) 0.38428(10) 0.0328(9) Uani 1 1 d . . .
C85 C 0.31617(16) 0.91206(19) 0.35672(12) 0.0507(12) Uani 1 1 d . . .
H85A H 0.2838 0.9064 0.3601 0.076 Uiso 1 1 calc R . .
H85B H 0.3169 0.9024 0.3300 0.076 Uiso 1 1 calc R . .
H85C H 0.3261 0.9555 0.3625 0.076 Uiso 1 1 calc R . .
C86 C 0.40175(16) 0.8804(2) 0.38034(15) 0.0598(13) Uani 1 1 d . . .
H86A H 0.4108 0.9234 0.3884 0.090 Uiso 1 1 calc R . .
H86B H 0.4034 0.8748 0.3534 0.090 Uiso 1 1 calc R . .
H86C H 0.4235 0.8511 0.3967 0.090 Uiso 1 1 calc R . .
C87 C 0.34721(18) 0.88310(19) 0.42533(11) 0.0507(12) Uani 1 1 d . . .
H87A H 0.3144 0.8782 0.4277 0.076 Uiso 1 1 calc R . .
H87B H 0.3575 0.9264 0.4314 0.076 Uiso 1 1 calc R . .
H87C H 0.3678 0.8546 0.4433 0.076 Uiso 1 1 calc R . .
C88 C 0.33723(13) 0.62325(17) 0.38807(10) 0.0293(9) Uani 1 1 d . . .
C89 C 0.3751(2) 0.5921(2) 0.37020(14) 0.0691(16) Uani 1 1 d . . .
H89A H 0.4052 0.6146 0.3785 0.104 Uiso 1 1 calc R . .
H89B H 0.3647 0.5934 0.3420 0.104 Uiso 1 1 calc R . .
H89C H 0.3794 0.5484 0.3788 0.104 Uiso 1 1 calc R . .
C90 C 0.28909(17) 0.5895(2) 0.37472(17) 0.086(2) Uani 1 1 d . . .
H90A H 0.2909 0.5482 0.3869 0.128 Uiso 1 1 calc R . .
H90B H 0.2816 0.5846 0.3466 0.128 Uiso 1 1 calc R . .
H90C H 0.2642 0.6143 0.3822 0.128 Uiso 1 1 calc R . .
C91 C 0.35420(19) 0.6158(2) 0.43114(11) 0.0586(14) Uani 1 1 d . . .
H91A H 0.3853 0.6357 0.4398 0.088 Uiso 1 1 calc R . .
H91B H 0.3568 0.5711 0.4377 0.088 Uiso 1 1 calc R . .
H91C H 0.3315 0.6356 0.4440 0.088 Uiso 1 1 calc R . .
N92 N 0.22608(10) 0.60306(13) 0.26100(8) 0.0232(7) Uani 1 1 d . . .
N93 N 0.26991(11) 0.60129(14) 0.24996(8) 0.0274(7) Uani 1 1 d . . .
C94 C 0.21431(13) 0.54211(17) 0.26736(10) 0.0267(9) Uani 1 1 d . . .
C95 C 0.24920(14) 0.50125(18) 0.26018(11) 0.0355(10) Uani 1 1 d . . .
H95 H 0.2497 0.4569 0.2620 0.043 Uiso 1 1 calc R . .
C96 C 0.28316(14) 0.54004(18) 0.24964(11) 0.0338(9) Uani 1 1 d . C .
C97 C 0.16719(13) 0.52561(17) 0.27814(11) 0.0308(9) Uani 1 1 d . . .
C98 C 0.12758(14) 0.5140(2) 0.24180(12) 0.0455(11) Uani 1 1 d . . .
H98A H 0.1215 0.5526 0.2266 0.068 Uiso 1 1 calc R . .
H98B H 0.0986 0.5012 0.2494 0.068 Uiso 1 1 calc R . .
H98C H 0.1374 0.4809 0.2263 0.068 Uiso 1 1 calc R . .
C99 C 0.15104(14) 0.57907(18) 0.30172(11) 0.0377(10) Uani 1 1 d . . .
H99A H 0.1447 0.6169 0.2858 0.057 Uiso 1 1 calc R . .
H99B H 0.1761 0.5877 0.3248 0.057 Uiso 1 1 calc R . .
H99C H 0.1221 0.5664 0.3094 0.057 Uiso 1 1 calc R . .
C100 C 0.17408(15) 0.46492(19) 0.30240(12) 0.0452(11) Uani 1 1 d . . .
H10A H 0.1447 0.4550 0.3103 0.068 Uiso 1 1 calc R . .
H10B H 0.1999 0.4708 0.3254 0.068 Uiso 1 1 calc R . .
H10C H 0.1820 0.4304 0.2869 0.068 Uiso 1 1 calc R . .
C101 C 0.32933(16) 0.51999(19) 0.23815(14) 0.0438(11) Uani 1 1 d . . .
C102 C 0.3529(3) 0.4594(4) 0.2647(3) 0.057(3) Uani 0.519(6) 1 d PDU C 1
H10D H 0.3833 0.4487 0.2589 0.085 Uiso 0.519(6) 1 calc PR C 1
H10E H 0.3314 0.4235 0.2589 0.085 Uiso 0.519(6) 1 calc PR C 1
H10F H 0.3579 0.4701 0.2921 0.085 Uiso 0.519(6) 1 calc PR C 1
C103 C 0.3225(3) 0.5042(5) 0.2003(2) 0.056(3) Uani 0.519(6) 1 d PDU C 1
H10G H 0.3515 0.4852 0.1958 0.084 Uiso 0.519(6) 1 calc PR C 1
H10H H 0.3149 0.5419 0.1843 0.084 Uiso 0.519(6) 1 calc PR C 1
H10I H 0.2963 0.4743 0.1935 0.084 Uiso 0.519(6) 1 calc PR C 1
C104 C 0.3715(3) 0.5714(4) 0.2522(3) 0.050(3) Uani 0.519(6) 1 d PDU C 1
H10J H 0.3767 0.5779 0.2801 0.074 Uiso 0.519(6) 1 calc PR C 1
H10K H 0.3623 0.6111 0.2387 0.074 Uiso 0.519(6) 1 calc PR C 1
H10L H 0.4008 0.5560 0.2461 0.074 Uiso 0.519(6) 1 calc PR C 1
C402 C 0.3373(3) 0.5686(4) 0.2042(2) 0.040(2) Uani 0.481(6) 1 d PDU C 2
H40A H 0.3451 0.6103 0.2154 0.060 Uiso 0.481(6) 1 calc PR C 2
H40B H 0.3082 0.5709 0.1838 0.060 Uiso 0.481(6) 1 calc PR C 2
H40C H 0.3634 0.5534 0.1934 0.060 Uiso 0.481(6) 1 calc PR C 2
C403 C 0.3675(3) 0.5161(6) 0.2672(3) 0.055(3) Uani 0.481(6) 1 d PDU C 2
H40D H 0.3939 0.4986 0.2577 0.082 Uiso 0.481(6) 1 calc PR C 2
H40E H 0.3606 0.4888 0.2873 0.082 Uiso 0.481(6) 1 calc PR C 2
H40F H 0.3760 0.5579 0.2778 0.082 Uiso 0.481(6) 1 calc PR C 2
C404 C 0.3176(4) 0.4556(5) 0.2126(3) 0.059(3) Uani 0.481(6) 1 d PDU C 2
H40G H 0.3448 0.4449 0.2018 0.088 Uiso 0.481(6) 1 calc PR C 2
H40H H 0.2896 0.4621 0.1916 0.088 Uiso 0.481(6) 1 calc PR C 2
H40I H 0.3116 0.4214 0.2292 0.088 Uiso 0.481(6) 1 calc PR C 2
N105 N 0.19129(10) 0.72167(14) 0.16468(7) 0.0218(7) Uani 1 1 d . . .
N106 N 0.18964(10) 0.78819(13) 0.16546(7) 0.0218(7) Uani 1 1 d . . .
C107 C 0.16380(12) 0.80773(17) 0.13102(9) 0.0239(8) Uani 1 1 d . . .
C108 C 0.14845(13) 0.75506(17) 0.10778(10) 0.0290(9) Uani 1 1 d . . .
H108 H 0.1295 0.7552 0.0822 0.035 Uiso 1 1 calc R . .
C109 C 0.16671(12) 0.70211(17) 0.12984(9) 0.0244(8) Uani 1 1 d . D .
C110 C 0.15395(14) 0.87776(17) 0.12176(10) 0.0309(9) Uani 1 1 d . . .
C111 C 0.19550(14) 0.91976(18) 0.14340(11) 0.0414(10) Uani 1 1 d . . .
H11D H 0.2247 0.9077 0.1359 0.062 Uiso 1 1 calc R . .
H11E H 0.1997 0.9143 0.1713 0.062 Uiso 1 1 calc R . .
H11F H 0.1883 0.9637 0.1366 0.062 Uiso 1 1 calc R . .
C112 C 0.10714(15) 0.8974(2) 0.13355(14) 0.0537(12) Uani 1 1 d . . .
H11G H 0.1006 0.9417 0.1274 0.081 Uiso 1 1 calc R . .
H11H H 0.1108 0.8909 0.1613 0.081 Uiso 1 1 calc R . .
H11I H 0.0807 0.8719 0.1193 0.081 Uiso 1 1 calc R . .
C113 C 0.14767(19) 0.8882(2) 0.07896(11) 0.0590(14) Uani 1 1 d . . .
H11J H 0.1755 0.8723 0.0708 0.088 Uiso 1 1 calc R . .
H11K H 0.1442 0.9331 0.0734 0.088 Uiso 1 1 calc R . .
H11L H 0.1193 0.8661 0.0649 0.088 Uiso 1 1 calc R . .
C114 C 0.16232(14) 0.63206(17) 0.11892(10) 0.0308(9) Uani 1 1 d . . .
C115 C 0.2092(3) 0.6085(3) 0.1154(2) 0.047(2) Uani 0.594(6) 1 d PDU D 1
H11M H 0.2306 0.6059 0.1411 0.070 Uiso 0.594(6) 1 calc PR D 1
H11N H 0.2226 0.6372 0.0992 0.070 Uiso 0.594(6) 1 calc PR D 1
H11O H 0.2055 0.5669 0.1035 0.070 Uiso 0.594(6) 1 calc PR D 1
C116 C 0.1438(3) 0.5941(3) 0.1498(2) 0.059(3) Uani 0.594(6) 1 d PDU D 1
H11P H 0.1135 0.6117 0.1525 0.089 Uiso 0.594(6) 1 calc PR D 1
H11Q H 0.1670 0.5965 0.1746 0.089 Uiso 0.594(6) 1 calc PR D 1
H11R H 0.1393 0.5503 0.1417 0.089 Uiso 0.594(6) 1 calc PR D 1
C117 C 0.1239(3) 0.6261(4) 0.0805(2) 0.065(3) Uani 0.594(6) 1 d PDU D 1
H11S H 0.1185 0.5817 0.0739 0.098 Uiso 0.594(6) 1 calc PR D 1
H11T H 0.1348 0.6475 0.0598 0.098 Uiso 0.594(6) 1 calc PR D 1
H11U H 0.0943 0.6452 0.0837 0.098 Uiso 0.594(6) 1 calc PR D 1
C415 C 0.1155(4) 0.6047(5) 0.1209(3) 0.052(3) Uani 0.406(6) 1 d PDU D 2
H41A H 0.1151 0.5600 0.1149 0.078 Uiso 0.406(6) 1 calc PR D 2
H41B H 0.0901 0.6259 0.1022 0.078 Uiso 0.406(6) 1 calc PR D 2
H41C H 0.1104 0.6105 0.1470 0.078 Uiso 0.406(6) 1 calc PR D 2
C416 C 0.1716(5) 0.6228(5) 0.0783(3) 0.048(3) Uani 0.406(6) 1 d PDU D 2
H41D H 0.1646 0.5794 0.0701 0.071 Uiso 0.406(6) 1 calc PR D 2
H41E H 0.2049 0.6321 0.0791 0.071 Uiso 0.406(6) 1 calc PR D 2
H41F H 0.1511 0.6511 0.0601 0.071 Uiso 0.406(6) 1 calc PR D 2
C417 C 0.2038(3) 0.5895(4) 0.1455(3) 0.040(3) Uani 0.406(6) 1 d PDU D 2
H41G H 0.2013 0.5915 0.1725 0.059 Uiso 0.406(6) 1 calc PR D 2
H41H H 0.2349 0.6053 0.1435 0.059 Uiso 0.406(6) 1 calc PR D 2
H41I H 0.2002 0.5460 0.1365 0.059 Uiso 0.406(6) 1 calc PR D 2
N118 N 0.35765(10) 0.74483(13) 0.23694(7) 0.0249(7) Uani 1 1 d . . .
N119 N 0.33230(10) 0.75017(13) 0.19878(7) 0.0237(7) Uani 1 1 d . . .
C120 C 0.36464(12) 0.76080(16) 0.17739(10) 0.0254(8) Uani 1 1 d . . .
C121 C 0.41092(13) 0.76276(17) 0.20096(10) 0.0300(9) Uani 1 1 d . . .
H121 H 0.4398 0.7696 0.1933 0.036 Uiso 1 1 calc R . .
C122 C 0.40461(12) 0.75245(16) 0.23781(10) 0.0251(8) Uani 1 1 d . . .
C123 C 0.34891(13) 0.76708(18) 0.13402(10) 0.0312(9) Uani 1 1 d . . .
C124 C 0.30330(15) 0.80769(19) 0.12259(10) 0.0447(11) Uani 1 1 d . . .
H12D H 0.2774 0.7870 0.1312 0.067 Uiso 1 1 calc R . .
H12E H 0.2945 0.8128 0.0945 0.067 Uiso 1 1 calc R . .
H12F H 0.3092 0.8489 0.1349 0.067 Uiso 1 1 calc R . .
C125 C 0.33797(19) 0.7012(2) 0.11609(12) 0.0607(14) Uani 1 1 d . . .
H12G H 0.3664 0.6750 0.1233 0.091 Uiso 1 1 calc R . .
H12H H 0.3284 0.7048 0.0879 0.091 Uiso 1 1 calc R . .
H12I H 0.3122 0.6821 0.1258 0.091 Uiso 1 1 calc R . .
C126 C 0.38903(17) 0.7995(2) 0.11884(13) 0.0679(15) Uani 1 1 d . . .
H12J H 0.3961 0.8404 0.1314 0.102 Uiso 1 1 calc R . .
H12K H 0.3787 0.8053 0.0908 0.102 Uiso 1 1 calc R . .
H12L H 0.4176 0.7733 0.1247 0.102 Uiso 1 1 calc R . .
C127 C 0.44370(13) 0.75254(18) 0.27469(10) 0.0334(9) Uani 1 1 d . . .
C128 C 0.42503(15) 0.7276(2) 0.30859(11) 0.0557(13) Uani 1 1 d . . .
H12M H 0.3979 0.7529 0.3115 0.084 Uiso 1 1 calc R . .
H12N H 0.4502 0.7301 0.3323 0.084 Uiso 1 1 calc R . .
H12O H 0.4151 0.6840 0.3037 0.084 Uiso 1 1 calc R . .
C129 C 0.48603(14) 0.7105(2) 0.26957(11) 0.0455(11) Uani 1 1 d . . .
H12P H 0.4750 0.6674 0.2641 0.068 Uiso 1 1 calc R . .
H12Q H 0.5111 0.7114 0.2933 0.068 Uiso 1 1 calc R . .
H12R H 0.4985 0.7264 0.2481 0.068 Uiso 1 1 calc R . .
C130 C 0.46187(15) 0.8207(2) 0.28344(13) 0.0541(13) Uani 1 1 d . . .
H13D H 0.4764 0.8354 0.2628 0.081 Uiso 1 1 calc R . .
H13E H 0.4855 0.8217 0.3081 0.081 Uiso 1 1 calc R . .
H13F H 0.4352 0.8480 0.2849 0.081 Uiso 1 1 calc R . .
N131 N 0.26400(10) 0.90867(14) 0.24493(8) 0.0264(7) Uani 1 1 d . . .
N132 N 0.21888(10) 0.91195(14) 0.25384(8) 0.0255(7) Uani 1 1 d . . .
C133 C 0.20901(13) 0.97368(17) 0.25872(9) 0.0261(9) Uani 1 1 d . . .
C134 C 0.24674(13) 1.01127(18) 0.25296(10) 0.0310(9) Uani 1 1 d . . .
H134 H 0.2490 1.0556 0.2545 0.037 Uiso 1 1 calc R . .
C135 C 0.28040(13) 0.96891(17) 0.24447(9) 0.0259(8) Uani 1 1 d . . .
C136 C 0.16267(14) 0.99455(17) 0.26968(11) 0.0328(9) Uani 1 1 d . . .
C137 C 0.17427(16) 1.0101(2) 0.31255(11) 0.0525(12) Uani 1 1 d . . .
H13G H 0.1860 0.9725 0.3275 0.079 Uiso 1 1 calc R . .
H13H H 0.1456 1.0251 0.3198 0.079 Uiso 1 1 calc R . .
H13I H 0.1987 1.0427 0.3179 0.079 Uiso 1 1 calc R . .
C138 C 0.14256(15) 1.05435(19) 0.24705(12) 0.0463(11) Uani 1 1 d . . .
H13J H 0.1136 1.0673 0.2546 0.069 Uiso 1 1 calc R . .
H13K H 0.1352 1.0455 0.2193 0.069 Uiso 1 1 calc R . .
H13L H 0.1661 1.0880 0.2529 0.069 Uiso 1 1 calc R . .
C139 C 0.12420(15) 0.94179(19) 0.26133(12) 0.0459(11) Uani 1 1 d . . .
H13M H 0.1357 0.9052 0.2774 0.069 Uiso 1 1 calc R . .
H13N H 0.1180 0.9300 0.2340 0.069 Uiso 1 1 calc R . .
H13O H 0.0949 0.9571 0.2674 0.069 Uiso 1 1 calc R . .
C140 C 0.32915(14) 0.98376(18) 0.23597(11) 0.0322(9) Uani 1 1 d . . .
C141 C 0.34656(15) 0.9294(2) 0.21447(15) 0.0577(13) Uani 1 1 d . . .
H14A H 0.3773 0.9403 0.2091 0.087 Uiso 1 1 calc R . .
H14B H 0.3235 0.9216 0.1901 0.087 Uiso 1 1 calc R . .
H14C H 0.3500 0.8916 0.2305 0.087 Uiso 1 1 calc R . .
C142 C 0.32518(16) 1.0430(2) 0.21091(12) 0.0510(12) Uani 1 1 d . . .
H14D H 0.3150 1.0782 0.2246 0.077 Uiso 1 1 calc R . .
H14E H 0.3019 1.0360 0.1865 0.077 Uiso 1 1 calc R . .
H14F H 0.3561 1.0524 0.2056 0.077 Uiso 1 1 calc R . .
C143 C 0.36616(16) 0.9955(2) 0.27336(12) 0.0641(14) Uani 1 1 d . . .
H14G H 0.3702 0.9576 0.2892 0.096 Uiso 1 1 calc R . .
H14H H 0.3556 1.0299 0.2876 0.096 Uiso 1 1 calc R . .
H14I H 0.3964 1.0067 0.2673 0.096 Uiso 1 1 calc R . .
N144 N 0.16542(10) 0.76607(13) 0.29921(8) 0.0244(7) Uani 1 1 d . . .
N145 N 0.13800(10) 0.75426(13) 0.26187(7) 0.0228(7) Uani 1 1 d . . .
C146 C 0.09158(12) 0.75033(16) 0.26382(10) 0.0265(8) Uani 1 1 d . . .
C147 C 0.08727(13) 0.75947(17) 0.30119(10) 0.0309(9) Uani 1 1 d . . .
H147 H 0.0592 0.7595 0.3106 0.037 Uiso 1 1 calc R . .
C148 C 0.13440(13) 0.76886(17) 0.32221(10) 0.0280(9) Uani 1 1 d . . .
C149 C 0.05065(13) 0.73945(19) 0.22880(10) 0.0342(10) Uani 1 1 d . . .
C150 C 0.06959(16) 0.7217(3) 0.19390(12) 0.0751(17) Uani 1 1 d . . .
H15A H 0.0885 0.7564 0.1874 0.113 Uiso 1 1 calc R . .
H15B H 0.0430 0.7131 0.1719 0.113 Uiso 1 1 calc R . .
H15C H 0.0895 0.6843 0.1998 0.113 Uiso 1 1 calc R . .
C151 C 0.01864(18) 0.7971(2) 0.22161(14) 0.0713(16) Uani 1 1 d . . .
H15D H 0.0051 0.8044 0.2440 0.107 Uiso 1 1 calc R . .
H15E H -0.0070 0.7903 0.1986 0.107 Uiso 1 1 calc R . .
H15F H 0.0373 0.8337 0.2176 0.107 Uiso 1 1 calc R . .
C152 C 0.01998(15) 0.6826(2) 0.23672(13) 0.0574(13) Uani 1 1 d . . .
H15G H 0.0400 0.6452 0.2422 0.086 Uiso 1 1 calc R . .
H15H H -0.0058 0.6751 0.2140 0.086 Uiso 1 1 calc R . .
H15I H 0.0066 0.6920 0.2590 0.086 Uiso 1 1 calc R . .
C153 C 0.15205(14) 0.7781(2) 0.36528(10) 0.0369(10) Uani 1 1 d . . .
C154 C 0.19881(15) 0.8187(2) 0.37484(11) 0.0496(12) Uani 1 1 d . . .
H15J H 0.2247 0.7951 0.3679 0.074 Uiso 1 1 calc R . .
H15K H 0.2072 0.8283 0.4025 0.074 Uiso 1 1 calc R . .
H15L H 0.1936 0.8577 0.3600 0.074 Uiso 1 1 calc R . .
C155 C 0.16220(18) 0.7144(2) 0.38462(11) 0.0575(13) Uani 1 1 d . . .
H15M H 0.1335 0.6885 0.3782 0.086 Uiso 1 1 calc R . .
H15N H 0.1719 0.7199 0.4127 0.086 Uiso 1 1 calc R . .
H15O H 0.1877 0.6937 0.3755 0.086 Uiso 1 1 calc R . .
C156 C 0.11472(16) 0.8150(2) 0.38060(12) 0.0576(13) Uani 1 1 d . . .
H15P H 0.1079 0.8545 0.3664 0.086 Uiso 1 1 calc R . .
H15Q H 0.1269 0.8239 0.4081 0.086 Uiso 1 1 calc R . .
H15R H 0.0856 0.7903 0.3770 0.086 Uiso 1 1 calc R . .
C157 C -0.0037(2) 0.5447(3) 0.47315(16) 0.099(2) Uani 1 1 d . . .
H157 H -0.0066 0.5763 0.4540 0.118 Uiso 1 1 calc R . .
C158 C 0.03158(19) 0.5496(3) 0.50618(15) 0.0717(16) Uani 1 1 d . . .
H158 H 0.0530 0.5839 0.5100 0.086 Uiso 1 1 calc R . .
C159 C 0.03494(19) 0.5044(3) 0.53294(14) 0.0766(17) Uani 1 1 d . . .
H159 H 0.0590 0.5065 0.5561 0.092 Uiso 1 1 calc R . .
C160 C 0.47339(17) 0.5113(2) 0.46397(14) 0.0650(14) Uani 1 1 d . . .
H160 H 0.4552 0.5192 0.4386 0.078 Uiso 1 1 calc R . .
C161 C 0.45138(16) 0.5106(2) 0.49418(14) 0.0545(12) Uani 1 1 d . . .
H161 H 0.4182 0.5177 0.4899 0.065 Uiso 1 1 calc R . .
C162 C 0.47793(16) 0.4994(2) 0.53020(13) 0.0527(12) Uani 1 1 d . . .
H162 H 0.4634 0.4989 0.5515 0.063 Uiso 1 1 calc R . .
C163 C 1.01907(17) 0.5579(2) 1.01447(12) 0.0503(12) Uani 1 1 d . . .
H163 H 1.0323 0.5969 1.0244 0.060 Uiso 1 1 calc R . .
C164 C 0.97115(17) 0.5540(2) 0.99584(12) 0.0507(12) Uani 1 1 d . . .
H164 H 0.9516 0.5902 0.9929 0.061 Uiso 1 1 calc R . .
C165 C 0.95206(16) 0.4961(2) 0.98146(12) 0.0524(13) Uani 1 1 d . . .
H165 H 0.9195 0.4932 0.9689 0.063 Uiso 1 1 calc R . .
C166 C 0.51323(18) 0.5345(2) 0.97190(14) 0.0567(13) Uani 1 1 d . . .
H166 H 0.5233 0.5581 0.9526 0.068 Uiso 1 1 calc R . .
C167 C 0.47823(16) 0.5573(2) 0.98787(14) 0.0515(12) Uani 1 1 d . . .
H167 H 0.4630 0.5958 0.9795 0.062 Uiso 1 1 calc R . .
C168 C 0.46566(17) 0.5227(2) 1.01655(16) 0.0636(14) Uani 1 1 d . . .
H168 H 0.4421 0.5383 1.0286 0.076 Uiso 1 1 calc R . .
C169 C 0.9313(3) 0.1889(3) 0.0487(2) 0.095(2) Uani 1 1 d . . .
H169 H 0.9177 0.1485 0.0491 0.114 Uiso 1 1 calc R . .
C170 C 0.9766(2) 0.2018(3) 0.06975(18) 0.0778(17) Uani 1 1 d . . .
H170 H 0.9944 0.1695 0.0848 0.093 Uiso 1 1 calc R . .
C171 C 0.99621(19) 0.2578(3) 0.06962(14) 0.0619(14) Uani 1 1 d . . .
H171 H 1.0277 0.2642 0.0841 0.074 Uiso 1 1 calc R . .
C172 C 0.9728(2) 0.3055(3) 0.04968(14) 0.0595(13) Uani 1 1 d . . .
H172 H 0.9877 0.3453 0.0507 0.071 Uiso 1 1 calc R . .
C173 C 0.9276(2) 0.2980(3) 0.02777(14) 0.0736(17) Uani 1 1 d . . .
H173 H 0.9111 0.3323 0.0138 0.088 Uiso 1 1 calc R . .
C174 C 0.9055(2) 0.2385(4) 0.02607(18) 0.092(2) Uani 1 1 d . . .
H174 H 0.8747 0.2317 0.0104 0.111 Uiso 1 1 calc R . .
C175 C 0.22457(15) 0.74917(19) 0.03024(12) 0.0388(10) Uani 1 1 d . . .
H175 H 0.2093 0.7492 0.0511 0.047 Uiso 1 1 calc R . .
C176 C 0.23715(17) 0.6927(2) 0.01588(12) 0.0505(12) Uani 1 1 d . . .
H176 H 0.2302 0.6543 0.0268 0.061 Uiso 1 1 calc R . .
C177 C 0.25966(16) 0.6926(2) -0.01415(12) 0.0483(11) Uani 1 1 d . . .
H177 H 0.2686 0.6542 -0.0239 0.058 Uiso 1 1 calc R . .
C178 C 0.26923(14) 0.7491(2) -0.03017(11) 0.0387(10) Uani 1 1 d . . .
H178 H 0.2848 0.7492 -0.0509 0.046 Uiso 1 1 calc R . .
C179 C 0.25607(15) 0.8057(2) -0.01603(12) 0.0435(11) Uani 1 1 d . . .
H179 H 0.2622 0.8441 -0.0273 0.052 Uiso 1 1 calc R . .
C180 C 0.23430(15) 0.8054(2) 0.01413(12) 0.0441(11) Uani 1 1 d . . .
H180 H 0.2258 0.8438 0.0241 0.053 Uiso 1 1 calc R . .
C181 C 0.4644(2) 0.5302(4) 0.1951(2) 0.127(3) Uani 1 1 d . . .
H181 H 0.4585 0.5293 0.2202 0.153 Uiso 1 1 calc R . .
C182 C 0.4484(2) 0.5789(3) 0.17066(18) 0.0838(19) Uani 1 1 d . . .
H182 H 0.4304 0.6114 0.1787 0.101 Uiso 1 1 calc R . .
C183 C 0.45763(19) 0.5815(3) 0.13576(16) 0.0681(15) Uani 1 1 d . . .
H183 H 0.4468 0.6151 0.1185 0.082 Uiso 1 1 calc R . .
C184 C 0.4840(3) 0.5325(5) 0.1262(2) 0.125(3) Uani 1 1 d . . .
H184 H 0.4910 0.5335 0.1014 0.150 Uiso 1 1 calc R . .
C185 C 0.5008(4) 0.4825(6) 0.1497(4) 0.177(7) Uani 1 1 d . . .
H185 H 0.5194 0.4504 0.1422 0.213 Uiso 1 1 calc R . .
C186 C 0.4893(3) 0.4824(4) 0.1827(4) 0.147(5) Uani 1 1 d . . .
H186 H 0.4984 0.4476 0.1994 0.177 Uiso 1 1 calc R . .
C187 C 0.11545(16) 0.2527(3) 0.22544(12) 0.0536(13) Uani 1 1 d . . .
H187 H 0.1431 0.2367 0.2425 0.064 Uiso 1 1 calc R . .
C188 C 0.10626(17) 0.3163(3) 0.22452(12) 0.0580(13) Uani 1 1 d . . .
H188 H 0.1278 0.3437 0.2409 0.070 Uiso 1 1 calc R . .
C189 C 0.06575(16) 0.3408(2) 0.19972(13) 0.0502(12) Uani 1 1 d . . .
H189 H 0.0592 0.3844 0.1994 0.060 Uiso 1 1 calc R . .
C190 C 0.03524(15) 0.3002(2) 0.17563(12) 0.0472(11) Uani 1 1 d . . .
H190 H 0.0078 0.3163 0.1584 0.057 Uiso 1 1 calc R . .
C191 C 0.04417(15) 0.2360(2) 0.17631(12) 0.0452(11) Uani 1 1 d . . .
H191 H 0.0230 0.2086 0.1597 0.054 Uiso 1 1 calc R . .
C192 C 0.08466(16) 0.2123(2) 0.20172(12) 0.0448(11) Uani 1 1 d . . .
H192 H 0.0909 0.1687 0.2026 0.054 Uiso 1 1 calc R . .
C193 C 0.4732(2) 0.5175(4) 0.7057(2) 0.106(2) Uani 1 1 d . . .
H193 H 0.4657 0.5306 0.7290 0.127 Uiso 1 1 calc R . .
C194 C 0.4847(3) 0.5590(3) 0.6817(2) 0.132(3) Uani 1 1 d . . .
H194 H 0.4825 0.6025 0.6865 0.158 Uiso 1 1 calc R . .
C195 C 0.4995(4) 0.5394(4) 0.6507(2) 0.160(4) Uani 1 1 d . . .
H195 H 0.5093 0.5691 0.6342 0.192 Uiso 1 1 calc R . .
C196 C 0.5006(2) 0.4753(4) 0.64236(19) 0.098(2) Uani 1 1 d . . .
H196 H 0.5141 0.4612 0.6220 0.117 Uiso 1 1 calc R . .
C197 C 0.4829(3) 0.4347(3) 0.6631(2) 0.118(3) Uani 1 1 d . . .
H197 H 0.4776 0.3925 0.6549 0.141 Uiso 1 1 calc R . .
C198 C 0.4724(3) 0.4543(4) 0.6960(3) 0.147(4) Uani 1 1 d . . .
H198 H 0.4642 0.4243 0.7130 0.176 Uiso 1 1 calc R . .
C199 C 0.01030(15) 0.5123(2) 0.89800(13) 0.0474(12) Uani 1 1 d . . .
H199 H 0.0030 0.5258 0.9214 0.057 Uiso 1 1 calc R . .
C200 C 0.02829(17) 0.5547(2) 0.87619(13) 0.0531(12) Uani 1 1 d . . .
H200 H 0.0341 0.5967 0.8846 0.064 Uiso 1 1 calc R . .
C201 C 0.03779(17) 0.5349(3) 0.84155(13) 0.0585(13) Uani 1 1 d . . .
H201 H 0.0495 0.5635 0.8256 0.070 Uiso 1 1 calc R . .
C202 C 0.0299(2) 0.4731(3) 0.83057(15) 0.0726(16) Uani 1 1 d . . .
H202 H 0.0364 0.4596 0.8069 0.087 Uiso 1 1 calc R . .
C203 C 0.0128(2) 0.4305(3) 0.85338(17) 0.0855(19) Uani 1 1 d . . .
H203 H 0.0083 0.3880 0.8457 0.103 Uiso 1 1 calc R . .
C204 C 0.00243(17) 0.4501(3) 0.88692(14) 0.0619(14) Uani 1 1 d . . .
H204 H -0.0100 0.4216 0.9025 0.074 Uiso 1 1 calc R . .
C205 C 0.0005(3) 0.5568(4) 0.3135(3) 0.151(4) Uani 1 1 d . . .
H205 H -0.0075 0.5979 0.3040 0.182 Uiso 1 1 calc R . .
C206 C 0.0135(2) 0.5143(4) 0.29162(19) 0.091(2) Uani 1 1 d . . .
H206 H 0.0139 0.5248 0.2658 0.109 Uiso 1 1 calc R . .
C207 C 0.0266(2) 0.4550(3) 0.30481(19) 0.092(2) Uani 1 1 d . . .
H207 H 0.0360 0.4253 0.2882 0.110 Uiso 1 1 calc R . .
C208 C 0.0262(2) 0.4387(3) 0.34178(19) 0.0869(19) Uani 1 1 d . . .
H208 H 0.0356 0.3980 0.3513 0.104 Uiso 1 1 calc R . .
C209 C 0.0119(2) 0.4829(3) 0.36483(17) 0.0768(17) Uani 1 1 d . . .
H209 H 0.0112 0.4727 0.3907 0.092 Uiso 1 1 calc R . .
C210 C -0.0015(3) 0.5409(4) 0.3508(3) 0.130(3) Uani 1 1 d . . .
H210 H -0.0122 0.5707 0.3666 0.156 Uiso 1 1 calc R . .
C211 C 0.24337(14) 0.18832(19) 0.73789(10) 0.0366(10) Uani 1 1 d . . .
H211 H 0.2351 0.1498 0.7247 0.044 Uiso 1 1 calc R . .
C212 C 0.26189(15) 0.18922(18) 0.77681(10) 0.0374(10) Uani 1 1 d . . .
H212 H 0.2664 0.1511 0.7909 0.045 Uiso 1 1 calc R . .
C213 C 0.27405(14) 0.24571(18) 0.79571(11) 0.0356(10) Uani 1 1 d . . .
H213 H 0.2869 0.2458 0.8228 0.043 Uiso 1 1 calc R . .
C214 C 0.26775(14) 0.30231(18) 0.77578(11) 0.0352(10) Uani 1 1 d . . .
H214 H 0.2762 0.3407 0.7891 0.042 Uiso 1 1 calc R . .
C215 C 0.24913(14) 0.30184(19) 0.73648(11) 0.0354(10) Uani 1 1 d . . .
H215 H 0.2448 0.3399 0.7223 0.042 Uiso 1 1 calc R . .
C216 C 0.23679(14) 0.24467(18) 0.71786(10) 0.0340(9) Uani 1 1 d . . .
H216 H 0.2236 0.2443 0.6908 0.041 Uiso 1 1 calc R . .
C217 C 0.46835(16) 0.2832(2) 0.83460(13) 0.0504(12) Uani 1 1 d . . .
H217 H 0.4949 0.2978 0.8535 0.060 Uiso 1 1 calc R . .
C218 C 0.45952(16) 0.2199(2) 0.83072(13) 0.0521(12) Uani 1 1 d . . .
H218 H 0.4797 0.1912 0.8471 0.062 Uiso 1 1 calc R . .
C219 C 0.40010(17) 0.3047(3) 0.78362(13) 0.0625(14) Uani 1 1 d . . .
H219 H 0.3798 0.3337 0.7676 0.075 Uiso 1 1 calc R . .
C220 C 0.43854(16) 0.3264(2) 0.81101(12) 0.0536(12) Uani 1 1 d . . .
H220 H 0.4447 0.3700 0.8139 0.064 Uiso 1 1 calc R . .
C221 C 0.41993(19) 0.1973(3) 0.80208(14) 0.0633(14) Uani 1 1 d . . .
H221 H 0.4137 0.1538 0.7988 0.076 Uiso 1 1 calc R . .
C222 C 0.39081(17) 0.2411(3) 0.77926(13) 0.0581(14) Uani 1 1 d . . .
H222 H 0.3640 0.2273 0.7603 0.070 Uiso 1 1 calc R . .
C223 C 0.49367(16) 0.7435(2) 0.56212(12) 0.0465(12) Uani 1 1 d . . .
H223 H 0.5252 0.7450 0.5774 0.056 Uiso 1 1 calc R . .
C224 C 0.47316(16) 0.6856(2) 0.54932(12) 0.0468(11) Uani 1 1 d . . .
H224 H 0.4908 0.6481 0.5558 0.056 Uiso 1 1 calc R . .
C225 C 0.42721(17) 0.6833(2) 0.52725(12) 0.0488(12) Uani 1 1 d . . .
H225 H 0.4130 0.6442 0.5187 0.059 Uiso 1 1 calc R . .
C226 C 0.40171(17) 0.7387(3) 0.51752(12) 0.0558(13) Uani 1 1 d . . .
H226 H 0.3703 0.7371 0.5020 0.067 Uiso 1 1 calc R . .
C227 C 0.42200(17) 0.7969(2) 0.53054(13) 0.0516(12) Uani 1 1 d . . .
H227 H 0.4045 0.8345 0.5243 0.062 Uiso 1 1 calc R . .
C228 C 0.46849(17) 0.7980(2) 0.55279(12) 0.0465(11) Uani 1 1 d . . .
H228 H 0.4829 0.8369 0.5616 0.056 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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 Na1 N53 87.63(10) . .
O1 Na1 N2 91.45(10) . .
N53 Na1 N2 144.93(11) . .
O1 Na1 N15 83.42(10) . .
N53 Na1 N15 104.41(10) . .
N2 Na1 N15 110.31(10) . .
O1 Na1 Na3 57.22(7) . .
N53 Na1 Na3 60.30(8) . .
N2 Na1 Na3 143.15(8) . .
N15 Na1 Na3 52.47(7) . .
O1 Na1 Na2 55.94(7) . .
N53 Na1 Na2 143.51(9) . .
N2 Na1 Na2 49.88(7) . .
N15 Na1 Na2 72.22(7) . .
Na3 Na1 Na2 93.80(5) . .
O1 Na1 N1 77.27(9) . .
N53 Na1 N1 118.48(10) . .
N2 Na1 N1 28.59(8) . .
N15 Na1 N1 131.56(10) . .
Na3 Na1 N1 134.31(8) . .
Na2 Na1 N1 60.09(6) . .
O1 Na1 Na7 40.13(7) . .
N53 Na1 Na7 104.04(9) . .
N2 Na1 Na7 57.31(8) . .
N15 Na1 Na7 113.75(8) . .
Na3 Na1 Na7 96.96(5) . .
Na2 Na1 Na7 50.47(4) . .
N1 Na1 Na7 37.35(6) . .
O1 Na1 Na4 33.56(7) . .
N53 Na1 Na4 101.91(8) . .
N2 Na1 Na4 96.29(8) . .
N15 Na1 Na4 50.61(7) . .
Na3 Na1 Na4 46.96(4) . .
Na2 Na1 Na4 46.97(4) . .
N1 Na1 Na4 96.88(7) . .
Na7 Na1 Na4 65.59(4) . .
O1 Na1 Na5 39.54(7) . .
N53 Na1 Na5 48.39(7) . .
N2 Na1 Na5 119.78(8) . .
N15 Na1 Na5 98.04(8) . .
Na3 Na1 Na5 48.08(4) . .
Na2 Na1 Na5 95.40(5) . .
N1 Na1 Na5 94.49(7) . .
Na7 Na1 Na5 62.80(4) . .
Na4 Na1 Na5 62.94(3) . .
N2 Na2 N67 119.04(11) . .
N2 Na2 N14 113.24(11) . .
N67 Na2 N14 125.51(10) . .
N2 Na2 O1 90.82(10) . .
N67 Na2 O1 83.35(10) . .
N14 Na2 O1 81.61(10) . .
N2 Na2 Na4 137.82(9) . .
N67 Na2 Na4 78.10(8) . .
N14 Na2 Na4 52.34(7) . .
O1 Na2 Na4 50.82(7) . .
N2 Na2 N66 141.41(10) . .
N67 Na2 N66 28.33(8) . .
N14 Na2 N66 97.78(9) . .
O1 Na2 N66 70.88(8) . .
Na4 Na2 N66 50.31(6) . .
N2 Na2 Na1 53.92(8) . .
N67 Na2 Na1 130.50(9) . .
N14 Na2 Na1 71.95(7) . .
O1 Na2 Na1 51.15(6) . .
Na4 Na2 Na1 85.08(5) . .
N66 Na2 Na1 121.83(8) . .
N2 Na2 N1 28.09(9) . .
N67 Na2 N1 93.69(10) . .
N14 Na2 N1 131.33(10) . .
O1 Na2 N1 75.07(9) . .
Na4 Na2 N1 125.73(8) . .
N66 Na2 N1 113.37(9) . .
Na1 Na2 N1 60.06(7) . .
N2 Na2 Na7 74.38(8) . .
N67 Na2 Na7 53.76(7) . .
N14 Na2 Na7 135.31(9) . .
O1 Na2 Na7 53.80(7) . .
Na4 Na2 Na7 91.34(5) . .
N66 Na2 Na7 67.36(6) . .
Na1 Na2 Na7 80.87(5) . .
N1 Na2 Na7 46.34(6) . .
N2 Na2 Na6 114.38(9) . .
N67 Na2 Na6 49.48(7) . .
N14 Na2 Na6 95.83(8) . .
O1 Na2 Na6 35.32(6) . .
Na4 Na2 Na6 45.33(4) . .
N66 Na2 Na6 36.61(6) . .
Na1 Na2 Na6 86.31(5) . .
N1 Na2 Na6 89.12(7) . .
Na7 Na2 Na6 46.69(4) . .
N2 Na2 Na3 96.74(8) . .
N67 Na2 Na3 109.11(8) . .
N14 Na2 Na3 48.75(7) . .
O1 Na2 Na3 33.86(6) . .
Na4 Na2 Na3 42.16(4) . .
N66 Na2 Na3 86.58(7) . .
Na1 Na2 Na3 43.04(4) . .
N1 Na2 Na3 95.18(7) . .
Na7 Na2 Na3 87.32(4) . .
Na6 Na2 Na3 60.52(3) . .
N54 Na3 N27 110.85(11) . .
N54 Na3 N15 128.99(11) . .
N27 Na3 N15 117.39(10) . .
N54 Na3 O1 90.62(10) . .
N27 Na3 O1 81.30(10) . .
N15 Na3 O1 81.39(10) . .
N54 Na3 N53 30.87(9) . .
N27 Na3 N53 134.45(11) . .
N15 Na3 N53 98.90(10) . .
O1 Na3 N53 77.79(9) . .
N54 Na3 Na4 137.31(9) . .
N27 Na3 Na4 53.88(8) . .
N15 Na3 Na4 69.06(7) . .
O1 Na3 Na4 50.49(6) . .
N53 Na3 Na4 127.60(8) . .
N54 Na3 Na1 80.52(8) . .
N27 Na3 Na1 131.59(9) . .
N15 Na3 Na1 55.60(8) . .
O1 Na3 Na1 50.90(6) . .
N53 Na3 Na1 50.83(7) . .
Na4 Na3 Na1 85.21(5) . .
N54 Na3 Na5 49.64(8) . .
N27 Na3 Na5 70.03(8) . .
N15 Na3 Na5 137.45(9) . .
O1 Na3 Na5 57.47(7) . .
N53 Na3 Na5 64.57(7) . .
Na4 Na3 Na5 89.88(5) . .
Na1 Na3 Na5 87.24(5) . .
N54 Na3 Na6 95.09(8) . .
N27 Na3 Na6 49.53(8) . .
N15 Na3 Na6 103.46(8) . .
O1 Na3 Na6 32.74(6) . .
N53 Na3 Na6 97.95(7) . .
Na4 Na3 Na6 43.15(4) . .
Na1 Na3 Na6 83.56(5) . .
Na5 Na3 Na6 46.75(4) . .
N54 Na3 Na2 114.91(8) . .
N27 Na3 Na2 93.40(8) . .
N15 Na3 Na2 48.79(7) . .
O1 Na3 Na2 33.16(6) . .
N53 Na3 Na2 90.64(8) . .
Na4 Na3 Na2 42.18(4) . .
Na1 Na3 Na2 43.16(4) . .
Na5 Na3 Na2 90.62(4) . .
Na6 Na3 Na2 57.00(3) . .
O1 Na4 N14 86.91(10) . .
O1 Na4 N27 85.68(10) . .
N14 Na4 N27 122.29(11) . .
O1 Na4 N66 82.63(10) . .
N14 Na4 N66 113.17(11) . .
N27 Na4 N66 122.36(11) . .
O1 Na4 Na6 55.01(7) . .
N14 Na4 Na6 139.05(9) . .
N27 Na4 Na6 73.87(8) . .
N66 Na4 Na6 53.53(7) . .
O1 Na4 Na3 58.20(7) . .
N14 Na4 Na3 75.22(8) . .
N27 Na4 Na3 52.81(7) . .
N66 Na4 Na3 140.03(8) . .
Na6 Na4 Na3 93.55(5) . .
O1 Na4 Na2 56.98(7) . .
N14 Na4 Na2 54.08(8) . .
N27 Na4 Na2 141.69(8) . .
N66 Na4 Na2 65.56(7) . .
Na6 Na4 Na2 89.16(5) . .
Na3 Na4 Na2 95.66(5) . .
O1 Na4 N15 73.74(9) . .
N14 Na4 N15 26.67(8) . .
N27 Na4 N15 97.52(9) . .
N66 Na4 N15 131.70(10) . .
Na6 Na4 N15 128.25(7) . .
Na3 Na4 N15 48.56(6) . .
Na2 Na4 N15 66.22(6) . .
O1 Na4 Na1 34.20(7) . .
N14 Na4 Na1 53.90(7) . .
N27 Na4 Na1 96.73(8) . .
N66 Na4 Na1 103.67(8) . .
Na6 Na4 Na1 89.19(4) . .
Na3 Na4 Na1 47.83(4) . .
Na2 Na4 Na1 47.95(4) . .
N15 Na4 Na1 40.20(6) . .
O1 Na4 Na7 31.88(7) . .
N14 Na4 Na7 95.61(8) . .
N27 Na4 Na7 106.55(8) . .
N66 Na4 Na7 51.14(7) . .
Na6 Na4 Na7 44.35(4) . .
Na3 Na4 Na7 90.08(5) . .
Na2 Na4 Na7 45.53(4) . .
N15 Na4 Na7 94.81(7) . .
Na1 Na4 Na7 56.32(3) . .
O1 Na4 Na5 37.67(7) . .
N14 Na4 Na5 112.40(8) . .
N27 Na4 Na5 48.91(7) . .
N66 Na4 Na5 97.31(8) . .
Na6 Na4 Na5 46.48(4) . .
Na3 Na4 Na5 47.09(4) . .
Na2 Na4 Na5 94.62(5) . .
N15 Na4 Na5 89.02(7) . .
Na1 Na4 Na5 61.11(4) . .
Na7 Na4 Na5 59.35(4) . .
N54 Na5 N40 129.67(11) . .
N54 Na5 N28 110.06(11) . .
N40 Na5 N28 112.63(11) . .
N54 Na5 O1 85.22(10) . .
N40 Na5 O1 79.64(10) . .
N28 Na5 O1 77.03(10) . .
N54 Na5 Na6 131.64(9) . .
N40 Na5 Na6 65.67(8) . .
N28 Na5 Na6 51.21(8) . .
O1 Na5 Na6 49.52(6) . .
N54 Na5 Na3 48.09(7) . .
N40 Na5 Na3 130.76(10) . .
N28 Na5 Na3 69.21(8) . .
O1 Na5 Na3 52.01(6) . .
Na6 Na5 Na3 85.90(5) . .
N54 Na5 Na1 55.47(8) . .
N40 Na5 Na1 90.48(9) . .
N28 Na5 Na1 101.60(8) . .
O1 Na5 Na1 33.31(5) . .
Na6 Na5 Na1 82.69(5) . .
Na3 Na5 Na1 44.68(4) . .
N54 Na5 Na7 109.51(9) . .
N40 Na5 Na7 43.36(8) . .
N28 Na5 Na7 93.74(8) . .
O1 Na5 Na7 36.29(6) . .
Na6 Na5 Na7 44.88(4) . .
Na3 Na5 Na7 87.97(5) . .
Na1 Na5 Na7 55.08(4) . .
N54 Na5 Na4 90.15(8) . .
N40 Na5 Na4 100.02(9) . .
N28 Na5 Na4 46.93(8) . .
O1 Na5 Na4 31.23(6) . .
Na6 Na5 Na4 42.88(4) . .
Na3 Na5 Na4 43.03(4) . .
Na1 Na5 Na4 55.96(3) . .
Na7 Na5 Na4 60.23(4) . .
N41 Na6 N66 119.58(11) . .
N41 Na6 N28 117.34(11) . .
N66 Na6 N28 120.85(11) . .
N41 Na6 O1 91.00(10) . .
N66 Na6 O1 81.13(10) . .
N28 Na6 O1 83.17(10) . .
N41 Na6 Na4 141.66(9) . .
N66 Na6 Na4 54.62(7) . .
N28 Na6 Na4 71.24(8) . .
O1 Na6 Na4 51.53(7) . .
N41 Na6 Na7 53.39(8) . .
N66 Na6 Na7 74.60(8) . .
N28 Na6 Na7 134.28(8) . .
O1 Na6 Na7 55.25(7) . .
Na4 Na6 Na7 92.73(5) . .
N41 Na6 N40 26.49(9) . .
N66 Na6 N40 133.56(10) . .
N28 Na6 N40 94.64(10) . .
O1 Na6 N40 74.01(9) . .
Na4 Na6 N40 124.44(8) . .
Na7 Na6 N40 58.98(7) . .
N41 Na6 Na5 72.81(9) . .
N66 Na6 Na5 139.16(9) . .
N28 Na6 Na5 51.11(7) . .
O1 Na6 Na5 58.95(7) . .
Na4 Na6 Na5 90.64(5) . .
Na7 Na6 Na5 88.02(6) . .
N40 Na6 Na5 46.63(7) . .
N41 Na6 N67 94.79(10) . .
N66 Na6 N67 26.07(8) . .
N28 Na6 N67 139.60(10) . .
O1 Na6 N67 71.79(8) . .
Na4 Na6 N67 68.35(6) . .
Na7 Na6 N67 49.03(6) . .
N40 Na6 N67 107.71(9) . .
Na5 Na6 N67 128.37(7) . .
N41 Na6 Na2 100.71(8) . .
N66 Na6 Na2 45.67(7) . .
N28 Na6 Na2 109.30(8) . .
O1 Na6 Na2 36.70(6) . .
Na4 Na6 Na2 45.51(4) . .
Na7 Na6 Na2 47.92(4) . .
N40 Na6 Na2 97.31(7) . .
Na5 Na6 Na2 95.57(5) . .
N67 Na6 Na2 36.32(6) . .
N41 Na6 Na3 111.34(9) . .
N66 Na6 Na3 94.98(8) . .
N28 Na6 Na3 49.18(7) . .
O1 Na6 Na3 34.70(6) . .
Na4 Na6 Na3 43.30(4) . .
Na7 Na6 Na3 89.58(5) . .
N40 Na6 Na3 86.35(7) . .
Na5 Na6 Na3 47.36(4) . .
N67 Na6 Na3 98.12(6) . .
Na2 Na6 Na3 62.48(3) . .
N1 Na7 N41 141.53(12) . .
N1 Na7 N67 107.56(11) . .
N41 Na7 N67 108.62(10) . .
N1 Na7 O1 86.51(10) . .
N41 Na7 O1 86.49(10) . .
N67 Na7 O1 81.16(10) . .
N1 Na7 N40 114.19(11) . .
N41 Na7 N40 28.18(9) . .
N67 Na7 N40 129.35(10) . .
O1 Na7 N40 74.25(9) . .
N1 Na7 Na6 138.91(10) . .
N41 Na7 Na6 50.10(8) . .
N67 Na7 Na6 68.19(8) . .
O1 Na7 Na6 52.47(6) . .
N40 Na7 Na6 61.63(7) . .
N1 Na7 Na2 65.20(8) . .
N41 Na7 Na2 134.41(9) . .
N67 Na7 Na2 50.59(7) . .
O1 Na7 Na2 53.61(7) . .
N40 Na7 Na2 127.83(8) . .
Na6 Na7 Na2 85.38(5) . .
N1 Na7 Na1 49.55(8) . .
N41 Na7 Na1 112.83(9) . .
N67 Na7 Na1 97.01(8) . .
O1 Na7 Na1 37.19(6) . .
N40 Na7 Na1 89.32(8) . .
Na6 Na7 Na1 89.61(5) . .
Na2 Na7 Na1 48.66(4) . .
N1 Na7 Na5 104.31(9) . .
N41 Na7 Na5 51.01(8) . .
N67 Na7 Na5 109.09(8) . .
O1 Na7 Na5 40.04(6) . .
N40 Na7 Na5 34.22(6) . .
Na6 Na7 Na5 47.10(4) . .
Na2 Na7 Na5 93.65(5) . .
Na1 Na7 Na5 62.12(4) . .
N1 Na7 Na4 100.44(9) . .
N41 Na7 Na4 91.30(8) . .
N67 Na7 Na4 52.59(7) . .
O1 Na7 Na4 29.15(6) . .
N40 Na7 Na4 91.76(7) . .
Na6 Na7 Na4 42.92(4) . .
Na2 Na7 Na4 43.13(4) . .
Na1 Na7 Na4 58.09(4) . .
Na5 Na7 Na4 60.41(4) . .
Na4 O1 Na1 112.23(12) . .
Na4 O1 Na6 73.47(8) . .
Na1 O1 Na6 174.00(13) . .
Na4 O1 Na2 72.20(8) . .
Na1 O1 Na2 72.91(8) . .
Na6 O1 Na2 107.99(10) . .
Na4 O1 Na7 118.97(10) . .
Na1 O1 Na7 102.68(10) . .
Na6 O1 Na7 72.28(8) . .
Na2 O1 Na7 72.59(8) . .
Na4 O1 Na3 71.31(8) . .
Na1 O1 Na3 71.88(8) . .
Na6 O1 Na3 112.56(10) . .
Na2 O1 Na3 112.98(11) . .
Na7 O1 Na3 169.71(12) . .
Na4 O1 Na5 111.10(10) . .
Na1 O1 Na5 107.15(10) . .
Na6 O1 Na5 71.53(8) . .
Na2 O1 Na5 176.07(12) . .
Na7 O1 Na5 103.68(10) . .
Na3 O1 Na5 70.52(7) . .
C5 N1 N2 108.0(3) . .
C5 N1 Na7 128.2(2) . .
N2 N1 Na7 118.63(18) . .
C5 N1 Na1 133.4(2) . .
N2 N1 Na1 55.72(15) . .
Na7 N1 Na1 93.11(10) . .
C5 N1 Na2 147.6(2) . .
N2 N1 Na2 50.29(13) . .
Na7 N1 Na2 68.47(8) . .
Na1 N1 Na2 59.84(7) . .
C3 N2 N1 107.7(3) . .
C3 N2 Na2 139.7(2) . .
N1 N2 Na2 101.62(17) . .
C3 N2 Na1 126.2(2) . .
N1 N2 Na1 95.69(18) . .
Na2 N2 Na1 76.20(10) . .
N2 C3 C4 108.9(3) . .
N2 C3 C6 121.8(3) . .
C4 C3 C6 129.2(3) . .
C3 C4 C5 106.8(3) . .
N1 C5 C4 108.7(3) . .
N1 C5 C10 122.0(3) . .
C4 C5 C10 129.2(3) . .
C9 C6 C7 108.0(3) . .
C9 C6 C3 109.4(3) . .
C7 C6 C3 112.6(3) . .
C9 C6 C8 108.9(3) . .
C7 C6 C8 108.5(3) . .
C3 C6 C8 109.5(3) . .
C12 C10 C13 108.8(3) . .
C12 C10 C5 108.8(3) . .
C13 C10 C5 113.4(3) . .
C12 C10 C11 109.8(3) . .
C13 C10 C11 107.5(3) . .
C5 C10 C11 108.5(3) . .
C18 N14 N15 107.6(2) . .
C18 N14 Na4 129.7(2) . .
N15 N14 Na4 103.81(18) . .
C18 N14 Na2 125.7(2) . .
N15 N14 Na2 112.18(18) . .
Na4 N14 Na2 73.58(9) . .
C16 N15 N14 107.1(2) . .
C16 N15 Na3 125.5(2) . .
N14 N15 Na3 111.90(18) . .
C16 N15 Na1 132.3(2) . .
N14 N15 Na1 103.64(18) . .
Na3 N15 Na1 71.93(9) . .
C16 N15 Na4 138.4(2) . .
N14 N15 Na4 49.52(14) . .
Na3 N15 Na4 62.39(7) . .
Na1 N15 Na4 89.18(9) . .
N15 C16 C17 110.4(3) . .
N15 C16 C19 122.6(3) . .
C17 C16 C19 126.9(3) . .
C16 C17 C18 104.7(3) . .
N14 C18 C17 110.1(3) . .
N14 C18 C23 122.5(3) . .
C17 C18 C23 127.3(3) . .
C22 C19 C16 108.5(3) . .
C22 C19 C20 109.1(3) . .
C16 C19 C20 111.7(3) . .
C22 C19 C21 108.8(3) . .
C16 C19 C21 110.1(3) . .
C20 C19 C21 108.6(3) . .
C24 C23 C18 108.2(3) . .
C24 C23 C26 109.6(3) . .
C18 C23 C26 111.4(3) . .
C24 C23 C25 108.1(3) . .
C18 C23 C25 110.4(3) . .
C26 C23 C25 109.1(3) . .
C31 N27 N28 107.9(3) . .
C31 N27 Na3 125.5(2) . .
N28 N27 Na3 110.93(17) . .
C31 N27 Na4 129.6(2) . .
N28 N27 Na4 105.27(18) . .
Na3 N27 Na4 73.31(9) . .
C29 N28 N27 107.6(3) . .
C29 N28 Na5 122.4(2) . .
N27 N28 Na5 109.47(17) . .
C29 N28 Na6 126.9(2) . .
N27 N28 Na6 109.61(19) . .
Na5 N28 Na6 77.68(10) . .
N28 C29 C30 109.3(3) . .
N28 C29 C32 121.0(3) . .
C30 C29 C32 129.7(3) . .
C31 C30 C29 106.3(3) . .
N27 C31 C30 109.0(3) . .
N27 C31 C36 121.9(3) . .
C30 C31 C36 129.1(3) . .
C34 C32 C335 68.6(6) . .
C34 C32 C35 123.3(7) . .
C335 C32 C35 118.2(7) . .
C34 C32 C29 113.4(5) . .
C335 C32 C29 109.6(5) . .
C35 C32 C29 115.0(5) . .
C34 C32 C334 112.0(7) . .
C335 C32 C334 130.8(6) . .
C29 C32 C334 113.7(4) . .
C34 C32 C33 107.8(6) . .
C35 C32 C33 85.2(6) . .
C29 C32 C33 106.2(4) . .
C334 C32 C33 102.9(6) . .
C335 C32 C333 100.0(5) . .
C35 C32 C333 108.1(6) . .
C29 C32 C333 103.8(4) . .
C334 C32 C333 91.4(5) . .
C33 C32 C333 137.6(5) . .
C339 C36 C38 128.9(6) . .
C339 C36 C31 114.9(5) . .
C38 C36 C31 112.5(4) . .
C339 C36 C338 110.6(7) . .
C31 C36 C338 106.1(5) . .
C339 C36 C37 72.9(7) . .
C38 C36 C37 108.4(6) . .
C31 C36 C37 109.0(4) . .
C338 C36 C37 138.8(6) . .
C339 C36 C337 109.4(7) . .
C38 C36 C337 71.0(6) . .
C31 C36 C337 108.9(5) . .
C338 C36 C337 106.6(6) . .
C38 C36 C39 108.8(6) . .
C31 C36 C39 111.8(4) . .
C338 C36 C39 79.7(6) . .
C37 C36 C39 106.0(5) . .
C337 C36 C39 135.1(6) . .
C44 N40 N41 106.8(3) . .
C44 N40 Na5 126.7(2) . .
N41 N40 Na5 115.1(2) . .
C44 N40 Na7 128.7(2) . .
N41 N40 Na7 55.49(16) . .
Na5 N40 Na7 102.42(11) . .
C44 N40 Na6 147.8(2) . .
N41 N40 Na6 48.06(15) . .
Na5 N40 Na6 67.71(8) . .
Na7 N40 Na6 59.39(7) . .
C42 N41 N40 108.3(3) . .
C42 N41 Na6 139.1(2) . .
N40 N41 Na6 105.5(2) . .
C42 N41 Na7 121.1(2) . .
N40 N41 Na7 96.33(19) . .
Na6 N41 Na7 76.51(10) . .
N41 C42 C43 109.8(3) . .
N41 C42 C45 121.9(3) . .
C43 C42 C45 128.3(4) . .
C42 C43 C44 104.8(4) . .
N40 C44 C43 110.4(3) . .
N40 C44 C49 122.1(3) . .
C43 C44 C49 127.5(4) . .
C46 C45 C48 109.9(4) . .
C46 C45 C42 111.5(3) . .
C48 C45 C42 110.0(4) . .
C46 C45 C47 106.8(5) . .
C48 C45 C47 107.9(5) . .
C42 C45 C47 110.6(3) . .
C50 C49 C44 108.8(3) . .
C50 C49 C52 110.9(4) . .
C44 C49 C52 112.5(3) . .
C50 C49 C51 107.3(4) . .
C44 C49 C51 110.2(4) . .
C52 C49 C51 107.0(4) . .
C57 N53 N54 105.7(3) . .
C57 N53 Na1 127.9(2) . .
N54 N53 Na1 124.56(19) . .
C57 N53 Na3 144.3(2) . .
N54 N53 Na3 58.59(15) . .
Na1 N53 Na3 68.87(8) . .
C55 N54 N53 109.1(3) . .
C55 N54 Na3 139.7(2) . .
N53 N54 Na3 90.54(17) . .
C55 N54 Na5 121.0(2) . .
N53 N54 Na5 108.77(19) . .
Na3 N54 Na5 82.27(10) . .
C56 C55 N54 108.8(3) . .
C56 C55 C58 129.0(3) . .
N54 C55 C58 122.1(3) . .
C55 C56 C57 105.5(3) . .
N53 C57 C56 111.0(3) . .
N53 C57 C62 121.4(3) . .
C56 C57 C62 127.6(3) . .
C55 C58 C61 110.9(3) . .
C55 C58 C60 109.6(3) . .
C61 C58 C60 110.8(3) . .
C55 C58 C59 111.4(3) . .
C61 C58 C59 105.1(3) . .
C60 C58 C59 108.9(3) . .
C57 C62 C65 108.9(3) . .
C57 C62 C64 107.8(3) . .
C65 C62 C64 110.8(3) . .
C57 C62 C63 112.7(3) . .
C65 C62 C63 108.1(3) . .
C64 C62 C63 108.7(3) . .
C70 N66 N67 106.4(3) . .
C70 N66 Na6 126.9(2) . .
N67 N66 Na6 103.89(18) . .
C70 N66 Na4 126.0(2) . .
N67 N66 Na4 117.66(19) . .
Na6 N66 Na4 71.86(9) . .
C70 N66 Na2 135.4(2) . .
N67 N66 Na2 54.74(15) . .
Na6 N66 Na2 97.71(10) . .
Na4 N66 Na2 64.13(7) . .
C68 N67 N66 108.8(3) . .
C68 N67 Na2 128.2(2) . .
N66 N67 Na2 96.93(18) . .
C68 N67 Na7 129.0(2) . .
N66 N67 Na7 111.74(19) . .
Na2 N67 Na7 75.66(9) . .
C68 N67 Na6 136.7(2) . .
N66 N67 Na6 50.04(15) . .
Na2 N67 Na6 94.20(10) . .
Na7 N67 Na6 62.78(8) . .
N67 C68 C69 108.7(3) . .
N67 C68 C71 123.9(3) . .
C69 C68 C71 127.3(3) . .
C68 C69 C70 106.0(3) . .
N66 C70 C69 110.1(3) . .
N66 C70 C75 121.0(3) . .
C69 C70 C75 128.8(3) . .
C74 C71 C72 110.6(5) . .
C74 C71 C68 111.8(3) . .
C72 C71 C68 109.3(4) . .
C74 C71 C73 106.4(4) . .
C72 C71 C73 107.6(5) . .
C68 C71 C73 111.0(3) . .
C70 C75 C77 108.5(3) . .
C70 C75 C78 108.1(3) . .
C77 C75 C78 110.7(3) . .
C70 C75 C76 112.3(3) . .
C77 C75 C76 108.1(3) . .
C78 C75 C76 109.2(3) . .
N79 Na8 N118 138.20(12) . .
N79 Na8 O2 87.43(10) . .
N118 Na8 O2 85.08(10) . .
N79 Na8 N93 109.07(11) . .
N118 Na8 N93 109.96(10) . .
O2 Na8 N93 80.03(10) . .
N79 Na8 N80 28.68(9) . .
N118 Na8 N80 110.40(10) . .
O2 Na8 N80 74.84(9) . .
N93 Na8 N80 129.70(10) . .
N79 Na8 Na10 136.25(9) . .
N118 Na8 Na10 64.82(8) . .
O2 Na8 Na10 53.41(6) . .
N93 Na8 Na10 51.68(7) . .
N80 Na8 Na10 128.02(8) . .
N79 Na8 Na9 50.19(8) . .
N118 Na8 Na9 137.89(9) . .
O2 Na8 Na9 52.84(7) . .
N93 Na8 Na9 68.28(8) . .
N80 Na8 Na9 61.74(7) . .
Na10 Na8 Na9 87.38(6) . .
N79 Na8 Na14 55.59(8) . .
N118 Na8 Na14 97.26(9) . .
O2 Na8 Na14 37.91(6) . .
N93 Na8 Na14 109.18(8) . .
N80 Na8 Na14 37.09(6) . .
Na10 Na8 Na14 90.94(5) . .
Na9 Na8 Na14 49.90(4) . .
N79 Na8 Na11 92.68(8) . .
N118 Na8 Na11 101.80(8) . .
O2 Na8 Na11 31.82(6) . .
N93 Na8 Na11 48.89(7) . .
N80 Na8 Na11 94.17(7) . .
Na10 Na8 Na11 43.98(4) . .
Na9 Na8 Na11 43.48(4) . .
Na14 Na8 Na11 62.37(4) . .
N79 Na8 Na12 113.19(9) . .
N118 Na8 Na12 47.78(7) . .
O2 Na8 Na12 37.40(6) . .
N93 Na8 Na12 96.65(8) . .
N80 Na8 Na12 88.99(7) . .
Na10 Na8 Na12 47.70(4) . .
Na9 Na8 Na12 90.12(5) . .
Na14 Na8 Na12 57.86(4) . .
Na11 Na8 Na12 60.76(4) . .
N79 Na9 N92 115.08(11) . .
N79 Na9 N144 119.51(11) . .
N92 Na9 N144 122.68(11) . .
N79 Na9 O2 88.98(10) . .
N92 Na9 O2 83.43(10) . .
N144 Na9 O2 81.42(9) . .
N79 Na9 Na11 138.66(9) . .
N92 Na9 Na11 53.50(7) . .
N144 Na9 Na11 73.95(8) . .
O2 Na9 Na11 52.55(7) . .
N79 Na9 Na8 50.79(8) . .
N92 Na9 Na8 74.32(8) . .
N144 Na9 Na8 131.88(9) . .
O2 Na9 Na8 54.27(7) . .
Na11 Na9 Na8 90.10(6) . .
N79 Na9 N80 26.65(9) . .
N92 Na9 N80 131.72(10) . .
N144 Na9 N80 95.29(10) . .
O2 Na9 N80 73.24(9) . .
Na11 Na9 N80 125.55(8) . .
Na8 Na9 N80 57.66(7) . .
N79 Na9 N145 140.46(10) . .
N92 Na9 N145 96.62(9) . .
N144 Na9 N145 26.55(8) . .
O2 Na9 N145 71.02(8) . .
Na11 Na9 N145 48.00(6) . .
Na8 Na9 N145 125.07(7) . .
N80 Na9 N145 113.88(9) . .
N79 Na9 Na14 72.84(8) . .
N92 Na9 Na14 135.30(9) . .
N144 Na9 Na14 54.52(8) . .
O2 Na9 Na14 52.04(7) . .
Na11 Na9 Na14 90.40(5) . .
Na8 Na9 Na14 81.26(5) . .
N80 Na9 Na14 46.21(6) . .
N145 Na9 Na14 67.94(6) . .
N79 Na9 Na13 113.22(9) . .
N92 Na9 Na13 97.08(8) . .
N144 Na9 Na13 46.10(7) . .
O2 Na9 Na13 36.58(6) . .
Na11 Na9 Na13 45.37(4) . .
Na8 Na9 Na13 90.67(5) . .
N80 Na9 Na13 88.69(7) . .
N145 Na9 Na13 35.66(6) . .
Na14 Na9 Na13 45.83(4) . .
N79 Na9 Na10 95.73(8) . .
N92 Na9 Na10 50.02(7) . .
N144 Na9 Na10 107.28(8) . .
O2 Na9 Na10 34.64(6) . .
Na11 Na9 Na10 44.60(4) . .
Na8 Na9 Na10 45.59(4) . .
N80 Na9 Na10 93.61(7) . .
N145 Na9 Na10 86.76(6) . .
Na14 Na9 Na10 86.33(4) . .
Na13 Na9 Na10 62.23(3) . .
N119 Na10 N93 126.02(11) . .
N119 Na10 N105 112.96(11) . .
N93 Na10 N105 118.68(11) . .
N119 Na10 O2 89.72(10) . .
N93 Na10 O2 84.14(10) . .
N105 Na10 O2 80.64(9) . .
N119 Na10 Na11 138.65(9) . .
N93 Na10 Na11 71.79(8) . .
N105 Na10 Na11 52.21(7) . .
O2 Na10 Na11 52.32(7) . .
N119 Na10 N118 28.30(8) . .
N93 Na10 N118 99.27(10) . .
N105 Na10 N118 132.95(10) . .
O2 Na10 N118 76.47(9) . .
Na11 Na10 N118 128.31(8) . .
N119 Na10 Na8 76.51(8) . .
N93 Na10 Na8 56.21(8) . .
N105 Na10 Na8 135.56(9) . .
O2 Na10 Na8 55.44(7) . .
Na11 Na10 Na8 91.02(6) . .
N118 Na10 Na8 48.45(6) . .
N119 Na10 Na12 51.22(8) . .
N93 Na10 Na12 137.60(9) . .
N105 Na10 Na12 70.47(8) . .
O2 Na10 Na12 55.29(7) . .
Na11 Na10 Na12 89.57(5) . .
N118 Na10 Na12 62.66(7) . .
Na8 Na10 Na12 87.52(5) . .
N119 Na10 Na9 114.24(8) . .
N93 Na10 Na9 49.89(8) . .
N105 Na10 Na9 93.56(8) . .
O2 Na10 Na9 34.91(6) . .
Na11 Na10 Na9 44.07(4) . .
N118 Na10 Na9 90.52(7) . .
Na8 Na10 Na9 47.03(4) . .
Na12 Na10 Na9 90.17(4) . .
N119 Na10 Na13 96.59(8) . .
N93 Na10 Na13 105.88(8) . .
N105 Na10 Na13 48.15(7) . .
O2 Na10 Na13 33.23(6) . .
Na11 Na10 Na13 43.11(4) . .
N118 Na10 Na13 97.51(7) . .
Na8 Na10 Na13 88.61(5) . .
Na12 Na10 Na13 46.47(4) . .
Na9 Na10 Na13 58.39(3) . .
N105 Na11 O2 84.26(10) . .
N105 Na11 N92 121.39(11) . .
O2 Na11 N92 86.04(10) . .
N105 Na11 N145 119.66(11) . .
O2 Na11 N145 85.43(10) . .
N92 Na11 N145 116.90(10) . .
N105 Na11 Na9 139.43(9) . .
O2 Na11 Na9 56.22(7) . .
N92 Na11 Na9 53.76(7) . .
N145 Na11 Na9 70.24(7) . .
N105 Na11 Na10 54.78(8) . .
O2 Na11 Na10 55.37(7) . .
N92 Na11 Na10 72.59(8) . .
N145 Na11 Na10 139.90(9) . .
Na9 Na11 Na10 91.33(6) . .
N105 Na11 Na13 73.01(8) . .
O2 Na11 Na13 56.41(7) . .
N92 Na11 Na13 139.69(9) . .
N145 Na11 Na13 52.44(7) . .
Na9 Na11 Na13 89.96(5) . .
Na10 Na11 Na13 93.93(5) . .
N105 Na11 N106 26.17(8) . .
O2 Na11 N106 70.54(8) . .
N92 Na11 N106 138.39(10) . .
N145 Na11 N106 95.57(9) . .
Na9 Na11 N106 125.29(7) . .
Na10 Na11 N106 65.80(6) . .
Na13 Na11 N106 46.83(6) . .
N105 Na11 Na8 96.09(8) . .
O2 Na11 Na8 34.21(6) . .
N92 Na11 Na8 52.78(8) . .
N145 Na11 Na8 107.03(8) . .
Na9 Na11 Na8 46.42(4) . .
Na10 Na11 Na8 44.99(4) . .
Na13 Na11 Na8 90.57(4) . .
N106 Na11 Na8 94.78(6) . .
N105 Na11 Na14 103.90(8) . .
O2 Na11 Na14 31.44(6) . .
N92 Na11 Na14 96.36(8) . .
N145 Na11 Na14 54.39(7) . .
Na9 Na11 Na14 46.72(4) . .
Na10 Na11 Na14 86.81(5) . .
Na13 Na11 Na14 44.09(4) . .
N106 Na11 Na14 81.43(6) . .
Na8 Na11 Na14 56.44(4) . .
N105 Na11 Na12 50.05(7) . .
O2 Na11 Na12 35.21(6) . .
N92 Na11 Na12 110.28(8) . .
N145 Na11 Na12 96.52(8) . .
Na9 Na11 Na12 91.41(5) . .
Na10 Na11 Na12 47.14(4) . .
Na13 Na11 Na12 46.79(4) . .
N106 Na11 Na12 36.22(6) . .
Na8 Na11 Na12 59.77(3) . .
Na14 Na11 Na12 55.75(4) . .
N131 Na12 N119 131.60(11) . .
N131 Na12 N106 111.08(11) . .
N119 Na12 N106 111.68(10) . .
N131 Na12 O2 83.78(10) . .
N119 Na12 O2 84.42(9) . .
N106 Na12 O2 77.34(9) . .
N131 Na12 Na13 66.81(8) . .
N119 Na12 Na13 133.34(9) . .
N106 Na12 Na13 49.40(7) . .
O2 Na12 Na13 52.15(6) . .
N131 Na12 Na10 134.07(9) . .
N119 Na12 Na10 48.65(7) . .
N106 Na12 Na10 70.20(8) . .
O2 Na12 Na10 50.88(6) . .
Na13 Na12 Na10 86.72(5) . .
N131 Na12 Na14 45.16(8) . .
N119 Na12 Na14 109.81(8) . .
N106 Na12 Na14 94.60(8) . .
O2 Na12 Na14 38.63(6) . .
Na13 Na12 Na14 47.45(4) . .
Na10 Na12 Na14 89.16(4) . .
N131 Na12 Na8 95.33(8) . .
N119 Na12 Na8 52.48(7) . .
N106 Na12 Na8 104.70(8) . .
O2 Na12 Na8 36.01(6) . .
Na13 Na12 Na8 87.98(5) . .
Na10 Na12 Na8 44.78(4) . .
Na14 Na12 Na8 58.31(4) . .
N131 Na12 Na11 102.28(9) . .
N119 Na12 Na11 91.02(8) . .
N106 Na12 Na11 46.76(7) . .
O2 Na12 Na11 31.56(6) . .
Na13 Na12 Na11 43.43(4) . .
Na10 Na12 Na11 43.28(4) . .
Na14 Na12 Na11 62.02(4) . .
Na8 Na12 Na11 59.47(4) . .
N132 Na13 N145 122.26(10) . .
N132 Na13 N106 117.15(11) . .
N145 Na13 N106 118.58(11) . .
N132 Na13 O2 91.23(10) . .
N145 Na13 O2 82.95(10) . .
N106 Na13 O2 81.57(9) . .
N132 Na13 Na11 142.07(9) . .
N145 Na13 Na11 53.32(7) . .
N106 Na13 Na11 70.90(8) . .
O2 Na13 Na11 51.87(7) . .
N132 Na13 Na14 53.07(8) . .
N145 Na13 Na14 79.36(8) . .
N106 Na13 Na14 130.59(9) . .
O2 Na13 Na14 53.70(7) . .
Na11 Na13 Na14 92.42(5) . .
N132 Na13 N144 96.44(9) . .
N145 Na13 N144 27.82(8) . .
N106 Na13 N144 137.12(10) . .
O2 Na13 N144 71.28(8) . .
Na11 Na13 N144 66.25(7) . .
Na14 Na13 N144 51.90(7) . .
N132 Na13 N131 26.24(9) . .
N145 Na13 N131 135.33(9) . .
N106 Na13 N131 95.02(10) . .
O2 Na13 N131 73.27(9) . .
Na11 Na13 N131 124.37(8) . .
Na14 Na13 N131 56.04(6) . .
N144 Na13 N131 107.59(9) . .
N132 Na13 Na12 71.99(8) . .
N145 Na13 Na12 137.28(9) . .
N106 Na13 Na12 52.94(8) . .
O2 Na13 Na12 55.24(7) . .
Na11 Na13 Na12 89.78(5) . .
Na14 Na13 Na12 81.96(6) . .
N144 Na13 Na12 124.23(8) . .
N131 Na13 Na12 45.97(6) . .
N132 Na13 Na9 101.33(8) . .
N145 Na13 Na9 48.33(7) . .
N106 Na13 Na9 107.09(8) . .
O2 Na13 Na9 36.10(6) . .
Na11 Na13 Na9 44.67(4) . .
Na14 Na13 Na9 48.58(4) . .
N144 Na13 Na9 36.24(6) . .
N131 Na13 Na9 96.19(7) . .
Na12 Na13 Na9 91.22(5) . .
N132 Na13 Na10 111.12(9) . .
N145 Na13 Na10 93.60(8) . .
N106 Na13 Na10 49.93(7) . .
O2 Na13 Na10 32.56(6) . .
Na11 Na13 Na10 42.96(4) . .
Na14 Na13 Na10 85.87(5) . .
N144 Na13 Na10 94.83(7) . .
N131 Na13 Na10 86.25(7) . .
Na12 Na13 Na10 46.82(4) . .
Na9 Na13 Na10 59.38(3) . .
N80 Na14 N132 143.28(12) . .
N80 Na14 O2 86.21(10) . .
N132 Na14 O2 90.73(10) . .
N80 Na14 N144 109.67(11) . .
N132 Na14 N144 105.58(11) . .
O2 Na14 N144 78.91(10) . .
N80 Na14 N131 114.24(11) . .
N132 Na14 N131 30.11(9) . .
O2 Na14 N131 78.49(9) . .
N144 Na14 N131 128.51(10) . .
N80 Na14 Na13 141.34(9) . .
N132 Na14 Na13 50.88(8) . .
O2 Na14 Na13 55.19(7) . .
N144 Na14 Na13 64.67(7) . .
N131 Na14 Na13 64.38(7) . .
N80 Na14 Na9 66.56(8) . .
N132 Na14 Na9 135.90(9) . .
O2 Na14 Na9 52.57(7) . .
N144 Na14 Na9 50.13(7) . .
N131 Na14 Na9 131.05(8) . .
Na13 Na14 Na9 85.59(5) . .
N80 Na14 Na12 103.10(9) . .
N132 Na14 Na12 55.17(8) . .
O2 Na14 Na12 41.42(6) . .
N144 Na14 Na12 108.05(8) . .
N131 Na14 Na12 37.08(6) . .
Na13 Na14 Na12 50.59(4) . .
Na9 Na14 Na12 93.98(5) . .
N80 Na14 Na8 47.32(7) . .
N132 Na14 Na8 118.77(9) . .
O2 Na14 Na8 39.08(6) . .
N144 Na14 Na8 96.93(8) . .
N131 Na14 Na8 93.65(8) . .
Na13 Na14 Na8 94.24(5) . .
Na9 Na14 Na8 48.84(4) . .
Na12 Na14 Na8 63.83(4) . .
N80 Na14 Na11 101.96(9) . .
N132 Na14 Na11 93.02(8) . .
O2 Na14 Na11 30.11(6) . .
N144 Na14 Na11 49.48(7) . .
N131 Na14 Na11 95.24(7) . .
Na13 Na14 Na11 43.49(4) . .
Na9 Na14 Na11 42.88(3) . .
Na12 Na14 Na11 62.23(3) . .
Na8 Na14 Na11 61.19(4) . .
Na11 O2 Na14 118.45(11) . .
Na11 O2 Na10 72.31(8) . .
Na14 O2 Na10 169.23(13) . .
Na11 O2 Na9 71.23(8) . .
Na14 O2 Na9 75.39(8) . .
Na10 O2 Na9 110.45(10) . .
Na11 O2 Na13 71.72(8) . .
Na14 O2 Na13 71.11(8) . .
Na10 O2 Na13 114.21(10) . .
Na9 O2 Na13 107.32(10) . .
Na11 O2 Na8 113.98(11) . .
Na14 O2 Na8 103.01(9) . .
Na10 O2 Na8 71.16(8) . .
Na9 O2 Na8 72.89(8) . .
Na13 O2 Na8 173.61(12) . .
Na11 O2 Na12 113.23(9) . .
Na14 O2 Na12 99.95(10) . .
Na10 O2 Na12 73.82(7) . .
Na9 O2 Na12 174.91(12) . .
Na13 O2 Na12 72.61(8) . .
Na8 O2 Na12 106.60(10) . .
C83 N79 N80 108.0(3) . .
C83 N79 Na9 136.6(2) . .
N80 N79 Na9 104.94(18) . .
C83 N79 Na8 122.8(2) . .
N80 N79 Na8 97.52(18) . .
Na9 N79 Na8 79.01(10) . .
C81 N80 N79 108.1(3) . .
C81 N80 Na14 129.8(3) . .
N79 N80 Na14 115.57(19) . .
C81 N80 Na8 131.0(2) . .
N79 N80 Na8 53.80(14) . .
Na14 N80 Na8 95.59(10) . .
C81 N80 Na9 146.1(2) . .
N79 N80 Na9 48.41(14) . .
Na14 N80 Na9 67.23(8) . .
Na8 N80 Na9 60.60(7) . .
N80 C81 C82 108.8(3) . .
N80 C81 C84 122.7(3) . .
C82 C81 C84 128.5(3) . .
C83 C82 C81 106.4(3) . .
N79 C83 C82 108.8(3) . .
N79 C83 C88 121.2(3) . .
C82 C83 C88 130.0(3) . .
C87 C84 C81 109.7(3) . .
C87 C84 C85 108.0(3) . .
C81 C84 C85 112.2(3) . .
C87 C84 C86 108.6(3) . .
C81 C84 C86 109.5(3) . .
C85 C84 C86 108.7(3) . .
C91 C88 C83 109.7(3) . .
C91 C88 C89 106.2(3) . .
C83 C88 C89 110.5(3) . .
C91 C88 C90 108.8(4) . .
C83 C88 C90 111.0(3) . .
C89 C88 C90 110.5(4) . .
C94 N92 N93 107.0(3) . .
C94 N92 Na11 131.5(2) . .
N93 N92 Na11 107.60(19) . .
C94 N92 Na9 125.3(2) . .
N93 N92 Na9 108.1(2) . .
Na11 N92 Na9 72.75(9) . .
C96 N93 N92 107.5(3) . .
C96 N93 Na10 129.7(2) . .
N92 N93 Na10 108.0(2) . .
C96 N93 Na8 125.8(2) . .
N92 N93 Na8 109.30(19) . .
Na10 N93 Na8 72.11(9) . .
N92 C94 C95 110.0(3) . .
N92 C94 C97 121.6(3) . .
C95 C94 C97 128.3(3) . .
C96 C95 C94 105.2(3) . .
N93 C96 C95 110.4(3) . .
N93 C96 C101 122.0(3) . .
C95 C96 C101 127.6(4) . .
C98 C97 C94 111.0(3) . .
C98 C97 C100 108.0(3) . .
C94 C97 C100 108.9(3) . .
C98 C97 C99 108.3(3) . .
C94 C97 C99 111.2(3) . .
C100 C97 C99 109.3(3) . .
C403 C101 C103 131.2(7) . .
C403 C101 C96 115.2(5) . .
C103 C101 C96 113.3(6) . .
C403 C101 C104 51.4(6) . .
C103 C101 C104 113.3(6) . .
C96 C101 C104 111.4(4) . .
C403 C101 C404 113.9(6) . .
C96 C101 C404 107.4(5) . .
C104 C101 C404 141.0(5) . .
C403 C101 C402 112.1(6) . .
C103 C101 C402 56.1(5) . .
C96 C101 C402 107.2(4) . .
C104 C101 C402 65.1(5) . .
C404 C101 C402 99.6(5) . .
C403 C101 C102 49.3(6) . .
C103 C101 C102 108.6(6) . .
C96 C101 C102 109.4(4) . .
C104 C101 C102 99.8(5) . .
C404 C101 C102 70.5(5) . .
C402 C101 C102 143.3(5) . .
C109 N105 N106 108.4(3) . .
C109 N105 Na11 126.2(2) . .
N106 N105 Na11 105.89(17) . .
C109 N105 Na10 127.8(2) . .
N106 N105 Na10 110.79(18) . .
Na11 N105 Na10 73.01(9) . .
C107 N106 N105 107.8(3) . .
C107 N106 Na13 123.3(2) . .
N105 N106 Na13 110.21(18) . .
C107 N106 Na12 126.4(2) . .
N105 N106 Na12 108.26(18) . .
Na13 N106 Na12 77.66(9) . .
C107 N106 Na11 136.6(2) . .
N105 N106 Na11 47.94(13) . .
Na13 N106 Na11 62.27(7) . .
Na12 N106 Na11 97.02(9) . .
N106 C107 C108 108.7(3) . .
N106 C107 C110 122.1(3) . .
C108 C107 C110 129.2(3) . .
C107 C108 C109 106.7(3) . .
N105 C109 C108 108.4(3) . .
N105 C109 C114 121.9(3) . .
C108 C109 C114 129.8(3) . .
C113 C110 C107 109.4(3) . .
C113 C110 C111 108.2(4) . .
C107 C110 C111 111.7(3) . .
C113 C110 C112 108.7(3) . .
C107 C110 C112 109.3(3) . .
C111 C110 C112 109.4(3) . .
C115 C114 C415 137.1(6) . .
C115 C114 C416 60.9(5) . .
C415 C114 C416 110.6(6) . .
C115 C114 C109 109.1(4) . .
C415 C114 C109 112.9(5) . .
C416 C114 C109 109.7(4) . .
C115 C114 C117 112.4(5) . .
C415 C114 C117 62.4(6) . .
C416 C114 C117 53.9(5) . .
C109 C114 C117 107.6(4) . .
C115 C114 C116 110.9(5) . .
C415 C114 C116 45.4(5) . .
C416 C114 C116 139.3(5) . .
C109 C114 C116 110.4(4) . .
C117 C114 C116 106.5(5) . .
C415 C114 C417 108.1(6) . .
C416 C114 C417 102.0(6) . .
C109 C114 C417 112.9(4) . .
C117 C114 C417 138.4(5) . .
C116 C114 C417 68.1(5) . .
C122 N118 N119 108.1(3) . .
C122 N118 Na8 128.1(2) . .
N119 N118 Na8 119.7(2) . .
C122 N118 Na10 147.7(2) . .
N119 N118 Na10 53.52(15) . .
Na8 N118 Na10 66.74(8) . .
C120 N119 N118 106.5(3) . .
C120 N119 Na10 141.1(2) . .
N118 N119 Na10 98.18(19) . .
C120 N119 Na12 119.8(2) . .
N118 N119 Na12 105.51(19) . .
Na10 N119 Na12 80.13(10) . .
N119 C120 C121 110.9(3) . .
N119 C120 C123 120.3(3) . .
C121 C120 C123 128.8(3) . .
C122 C121 C120 104.1(3) . .
N118 C122 C121 110.4(3) . .
N118 C122 C127 124.0(3) . .
C121 C122 C127 125.6(3) . .
C120 C123 C125 109.0(3) . .
C120 C123 C124 110.7(3) . .
C125 C123 C124 108.6(3) . .
C120 C123 C126 108.8(3) . .
C125 C123 C126 111.1(4) . .
C124 C123 C126 108.7(3) . .
C122 C127 C128 110.6(3) . .
C122 C127 C130 108.9(3) . .
C128 C127 C130 109.5(3) . .
C122 C127 C129 110.2(3) . .
C128 C127 C129 108.9(3) . .
C130 C127 C129 108.8(3) . .
C135 N131 N132 107.2(3) . .
C135 N131 Na12 125.9(2) . .
N132 N131 Na12 113.8(2) . .
C135 N131 Na14 134.1(2) . .
N132 N131 Na14 58.89(16) . .
Na12 N131 Na14 97.76(11) . .
C135 N131 Na13 145.4(2) . .
N132 N131 Na13 47.10(15) . .
Na12 N131 Na13 67.22(8) . .
Na14 N131 Na13 59.58(7) . .
C133 N132 N131 107.9(3) . .
C133 N132 Na13 136.4(2) . .
N131 N132 Na13 106.7(2) . .
C133 N132 Na14 128.5(2) . .
N131 N132 Na14 91.00(19) . .
Na13 N132 Na14 76.05(10) . .
N132 C133 C134 109.8(3) . .
N132 C133 C136 121.9(3) . .
C134 C133 C136 128.3(3) . .
C133 C134 C135 105.3(3) . .
N131 C135 C134 109.8(3) . .
N131 C135 C140 122.0(3) . .
C134 C135 C140 128.2(3) . .
C137 C136 C133 108.2(3) . .
C137 C136 C138 108.1(3) . .
C133 C136 C138 110.5(3) . .
C137 C136 C139 109.3(3) . .
C133 C136 C139 111.5(3) . .
C138 C136 C139 109.2(3) . .
C143 C140 C142 108.3(3) . .
C143 C140 C141 108.3(4) . .
C142 C140 C141 108.7(3) . .
C143 C140 C135 110.7(3) . .
C142 C140 C135 109.5(3) . .
C141 C140 C135 111.3(3) . .
C148 N144 N145 105.8(3) . .
C148 N144 Na9 124.3(2) . .
N145 N144 Na9 102.65(19) . .
C148 N144 Na14 128.9(2) . .
N145 N144 Na14 115.35(19) . .
Na9 N144 Na14 75.36(9) . .
C148 N144 Na13 137.5(2) . .
N145 N144 Na13 52.68(15) . .
Na9 N144 Na13 97.66(10) . .
Na14 N144 Na13 63.43(8) . .
C146 N145 N144 108.1(3) . .
C146 N145 Na13 130.6(2) . .
N144 N145 Na13 99.50(19) . .
C146 N145 Na11 127.7(2) . .
N144 N145 Na11 111.28(19) . .
Na13 N145 Na11 74.23(9) . .
C146 N145 Na9 133.2(2) . .
N144 N145 Na9 50.80(15) . .
Na13 N145 Na9 96.01(10) . .
Na11 N145 Na9 61.76(7) . .
N145 C146 C147 110.6(3) . .
N145 C146 C149 123.8(3) . .
C147 C146 C149 125.6(3) . .
C146 C147 C148 103.8(3) . .
N144 C148 C147 111.8(3) . .
N144 C148 C153 120.3(3) . .
C147 C148 C153 127.9(3) . .
C150 C149 C146 110.3(3) . .
C150 C149 C151 112.6(4) . .
C146 C149 C151 109.9(3) . .
C150 C149 C152 106.4(4) . .
C146 C149 C152 109.7(3) . .
C151 C149 C152 107.9(4) . .
C148 C153 C155 109.1(3) . .
C148 C153 C156 109.0(3) . .
C155 C153 C156 112.1(4) . .
C148 C153 C154 111.2(3) . .
C155 C153 C154 109.1(3) . .
C156 C153 C154 106.3(4) . .
C159 C157 C158 121.9(5) 3_566 .
C159 C158 C157 118.0(5) . .
C158 C159 C157 120.1(5) . 3_566
C161 C160 C162 121.3(4) . 3_666
C162 C161 C160 118.6(4) . .
C161 C162 C160 120.1(5) . 3_666
C164 C163 C165 120.0(5) . 3_767
C163 C164 C165 119.4(4) . .
C164 C165 C163 120.6(4) . 3_767
C167 C166 C168 120.7(4) . 3_667
C166 C167 C168 118.0(4) . .
C167 C168 C166 121.3(4) . 3_667
C170 C169 C174 117.6(6) . .
C171 C170 C169 122.3(6) . .
C170 C171 C172 121.7(5) . .
C171 C172 C173 120.9(5) . .
C172 C173 C174 119.5(5) . .
C173 C174 C169 118.0(5) . .
C180 C175 C176 120.2(4) . .
C177 C176 C175 119.9(4) . .
C176 C177 C178 119.6(4) . .
C177 C178 C179 120.4(4) . .
C180 C179 C178 119.7(4) . .
C179 C180 C175 120.2(4) . .
C182 C181 C186 119.1(7) . .
C183 C182 C181 120.9(6) . .
C182 C183 C184 116.2(6) . .
C185 C184 C183 125.1(9) . .
C186 C185 C184 115.2(10) . .
C185 C186 C181 123.5(11) . .
C192 C187 C188 120.4(4) . .
C187 C188 C189 120.8(4) . .
C190 C189 C188 118.6(5) . .
C189 C190 C191 121.1(4) . .
C190 C191 C192 119.4(4) . .
C187 C192 C191 119.8(4) . .
C194 C193 C198 118.8(7) . .
C193 C194 C195 119.9(8) . .
C194 C195 C196 120.3(7) . .
C197 C196 C195 119.6(6) . .
C196 C197 C198 118.7(7) . .
C197 C198 C193 121.5(8) . .
C200 C199 C204 122.0(4) . .
C199 C200 C201 118.7(5) . .
C202 C201 C200 119.3(5) . .
C201 C202 C203 121.3(5) . .
C204 C203 C202 119.6(5) . .
C203 C204 C199 119.1(5) . .
C206 C205 C210 118.9(7) . .
C205 C206 C207 122.1(7) . .
C208 C207 C206 120.1(7) . .
C207 C208 C209 118.1(6) . .
C210 C209 C208 120.3(6) . .
C209 C210 C205 120.5(7) . .
C212 C211 C216 118.9(4) . .
C211 C212 C213 120.0(4) . .
C212 C213 C214 121.3(4) . .
C215 C214 C213 119.0(4) . .
C214 C215 C216 119.0(4) . .
C211 C216 C215 121.6(4) . .
C218 C217 C220 120.8(4) . .
C217 C218 C221 120.1(5) . .
C220 C219 C222 120.8(5) . .
C219 C220 C217 119.1(5) . .
C222 C221 C218 117.9(5) . .
C219 C222 C221 121.2(5) . .
C228 C223 C224 120.5(4) . .
C225 C224 C223 119.8(4) . .
C224 C225 C226 119.8(4) . .
C225 C226 C227 120.7(4) . .
C228 C227 C226 118.6(4) . .
C223 C228 C227 120.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O1 2.357(3) .
Na1 N53 2.399(3) .
Na1 N2 2.407(3) .
Na1 N15 2.505(3) .
Na1 Na3 2.8865(19) .
Na1 Na2 2.893(2) .
Na1 N1 2.899(3) .
Na1 Na7 3.804(2) .
Na1 Na4 3.8809(19) .
Na1 Na5 4.101(2) .
Na2 N2 2.278(3) .
Na2 N67 2.370(3) .
Na2 N14 2.404(3) .
Na2 O1 2.507(3) .
Na2 Na4 2.8472(19) .
Na2 N66 2.881(3) .
Na2 N1 2.900(3) .
Na2 Na7 2.9717(19) .
Na2 Na6 3.9907(19) .
Na2 Na3 4.220(2) .
Na3 N54 2.294(3) .
Na3 N27 2.367(3) .
Na3 N15 2.408(3) .
Na3 O1 2.554(3) .
Na3 N53 2.688(3) .
Na3 Na4 2.846(2) .
Na3 Na5 3.055(2) .
Na3 Na6 4.142(2) .
Na4 O1 2.318(3) .
Na4 N14 2.350(3) .
Na4 N27 2.400(3) .
Na4 N66 2.435(3) .
Na4 Na6 2.8383(19) .
Na4 N15 3.000(3) .
Na4 Na7 4.163(2) .
Na4 Na5 4.171(2) .
Na5 N54 2.349(3) .
Na5 N40 2.376(3) .
Na5 N28 2.410(3) .
Na5 O1 2.732(3) .
Na5 Na6 3.025(2) .
Na5 Na7 4.126(2) .
Na6 N41 2.299(3) .
Na6 N66 2.402(3) .
Na6 N28 2.413(3) .
Na6 O1 2.426(3) .
Na6 Na7 2.913(2) .
Na6 N40 2.978(3) .
Na6 N67 3.042(3) .
Na7 N1 2.311(3) .
Na7 N41 2.405(3) .
Na7 N67 2.474(3) .
Na7 O1 2.513(3) .
Na7 N40 2.901(3) .
N1 C5 1.317(4) .
N1 N2 1.394(4) .
N2 C3 1.323(4) .
C3 C4 1.366(5) .
C3 C6 1.508(5) .
C4 C5 1.378(5) .
C5 C10 1.508(5) .
C6 C9 1.506(5) .
C6 C7 1.507(5) .
C6 C8 1.527(5) .
C10 C12 1.497(5) .
C10 C13 1.499(5) .
C10 C11 1.540(5) .
N14 C18 1.341(4) .
N14 N15 1.386(4) .
N15 C16 1.342(4) .
C16 C17 1.380(5) .
C16 C19 1.507(5) .
C17 C18 1.383(5) .
C18 C23 1.498(5) .
C19 C22 1.492(5) .
C19 C20 1.515(5) .
C19 C21 1.523(5) .
C23 C24 1.485(5) .
C23 C26 1.519(5) .
C23 C25 1.523(5) .
N27 C31 1.332(4) .
N27 N28 1.396(4) .
N28 C29 1.329(4) .
C29 C30 1.380(5) .
C29 C32 1.515(5) .
C30 C31 1.380(5) .
C31 C36 1.511(5) .
C32 C34 1.373(8) .
C32 C335 1.424(9) .
C32 C35 1.443(9) .
C32 C334 1.518(9) .
C32 C33 1.644(9) .
C32 C333 1.666(9) .
C36 C339 1.459(11) .
C36 C38 1.463(7) .
C36 C338 1.520(10) .
C36 C37 1.537(8) .
C36 C337 1.539(10) .
C36 C39 1.551(8) .
N40 C44 1.339(4) .
N40 N41 1.378(4) .
N41 C42 1.332(4) .
C42 C43 1.378(5) .
C42 C45 1.501(5) .
C43 C44 1.379(5) .
C44 C49 1.496(5) .
C45 C46 1.475(6) .
C45 C48 1.488(6) .
C45 C47 1.518(7) .
C49 C50 1.478(6) .
C49 C52 1.513(6) .
C49 C51 1.535(6) .
N53 C57 1.316(4) .
N53 N54 1.379(4) .
N54 C55 1.347(4) .
C55 C56 1.342(5) .
C55 C58 1.497(5) .
C56 C57 1.391(5) .
C57 C62 1.473(5) .
C58 C61 1.503(5) .
C58 C60 1.505(5) .
C58 C59 1.529(5) .
C62 C65 1.520(5) .
C62 C64 1.526(5) .
C62 C63 1.537(5) .
N66 C70 1.323(4) .
N66 N67 1.377(4) .
N67 C68 1.345(4) .
C68 C69 1.347(5) .
C68 C71 1.494(5) .
C69 C70 1.385(5) .
C70 C75 1.473(5) .
C71 C74 1.474(6) .
C71 C72 1.493(7) .
C71 C73 1.512(6) .
C75 C77 1.516(5) .
C75 C78 1.525(5) .
C75 C76 1.526(5) .
Na8 N79 2.336(3) .
Na8 N118 2.353(3) .
Na8 O2 2.514(3) .
Na8 N93 2.523(3) .
Na8 N80 2.870(3) .
Na8 Na10 2.889(2) .
Na8 Na9 2.960(2) .
Na8 Na14 3.886(2) .
Na8 Na11 4.086(2) .
Na8 Na12 4.098(2) .
Na9 N79 2.316(3) .
Na9 N92 2.374(3) .
Na9 N144 2.385(3) .
Na9 O2 2.468(3) .
Na9 Na11 2.8112(19) .
Na9 N80 2.992(3) .
Na9 N145 3.003(3) .
Na9 Na14 3.007(2) .
Na9 Na13 3.9986(19) .
Na9 Na10 4.040(2) .
Na10 N119 2.312(3) .
Na10 N93 2.382(3) .
Na10 N105 2.424(3) .
Na10 O2 2.451(3) .
Na10 Na11 2.8378(19) .
Na10 N118 2.846(3) .
Na10 Na12 3.034(2) .
Na10 Na13 4.1542(19) .
Na11 N105 2.345(3) .
Na11 O2 2.357(3) .
Na11 N92 2.366(3) .
Na11 N145 2.371(3) .
Na11 Na13 2.8456(18) .
Na11 N106 3.038(3) .
Na11 Na14 4.131(2) .
Na11 Na12 4.139(2) .
Na12 N131 2.353(3) .
Na12 N119 2.401(3) .
Na12 N106 2.464(3) .
Na12 O2 2.597(3) .
Na12 Na13 3.017(2) .
Na12 Na14 3.866(2) .
Na13 N132 2.300(3) .
Na13 N145 2.344(3) .
Na13 N106 2.345(3) .
Na13 O2 2.496(3) .
Na13 Na14 2.877(2) .
Na13 N144 2.907(3) .
Na13 N131 3.008(3) .
Na14 N80 2.354(3) .
Na14 N132 2.369(3) .
Na14 O2 2.450(3) .
Na14 N144 2.531(3) .
Na14 N131 2.767(3) .
N79 C83 1.321(4) .
N79 N80 1.389(4) .
N80 C81 1.320(4) .
C81 C82 1.378(5) .
C81 C84 1.507(5) .
C82 C83 1.378(5) .
C83 C88 1.509(5) .
C84 C87 1.488(5) .
C84 C85 1.511(5) .
C84 C86 1.526(6) .
C88 C91 1.476(5) .
C88 C89 1.510(6) .
C88 C90 1.513(6) .
N92 C94 1.349(4) .
N92 N93 1.386(4) .
N93 C96 1.336(4) .
C94 C95 1.375(5) .
C94 C97 1.512(5) .
C95 C96 1.374(5) .
C96 C101 1.516(5) .
C97 C98 1.506(5) .
C97 C100 1.513(5) .
C97 C99 1.521(5) .
C101 C403 1.302(9) .
C101 C103 1.331(8) .
C101 C104 1.599(9) .
C101 C404 1.606(10) .
C101 C402 1.615(8) .
C101 C102 1.621(9) .
N105 C109 1.318(4) .
N105 N106 1.393(4) .
N106 C107 1.319(4) .
C107 C108 1.377(5) .
C107 C110 1.512(5) .
C108 C109 1.379(5) .
C109 C114 1.512(5) .
C110 C113 1.478(5) .
C110 C111 1.523(5) .
C110 C112 1.536(5) .
C114 C115 1.452(7) .
C114 C415 1.465(10) .
C114 C416 1.511(9) .
C114 C117 1.522(7) .
C114 C116 1.526(8) .
C114 C417 1.591(9) .
N118 C122 1.336(4) .
N118 N119 1.363(4) .
N119 C120 1.329(4) .
C120 C121 1.379(5) .
C120 C123 1.481(5) .
C121 C122 1.355(5) .
C122 C127 1.491(5) .
C123 C125 1.516(5) .
C123 C124 1.523(5) .
C123 C126 1.523(5) .
C127 C128 1.497(5) .
C127 C130 1.523(5) .
C127 C129 1.533(5) .
N131 C135 1.345(4) .
N131 N132 1.388(4) .
N132 C133 1.341(4) .
C133 C134 1.381(5) .
C133 C136 1.517(5) .
C134 C135 1.385(5) .
C135 C140 1.514(5) .
C136 C137 1.490(5) .
C136 C138 1.518(5) .
C136 C139 1.533(5) .
C140 C143 1.493(5) .
C140 C142 1.505(5) .
C140 C141 1.508(5) .
N144 C148 1.323(4) .
N144 N145 1.376(4) .
N145 C146 1.338(4) .
C146 C147 1.351(5) .
C146 C149 1.495(5) .
C147 C148 1.383(5) .
C148 C153 1.482(5) .
C149 C150 1.488(5) .
C149 C151 1.497(6) .
C149 C152 1.537(5) .
C153 C155 1.491(5) .
C153 C156 1.507(5) .
C153 C154 1.546(5) .
C157 C159 1.341(7) 3_566
C157 C158 1.344(7) .
C158 C159 1.317(6) .
C160 C161 1.344(6) .
C160 C162 1.368(6) 3_666
C161 C162 1.327(6) .
C163 C164 1.367(6) .
C163 C165 1.385(6) 3_767
C164 C165 1.373(6) .
C166 C167 1.335(6) .
C166 C168 1.356(6) 3_667
C167 C168 1.348(6) .
C169 C170 1.354(8) .
C169 C174 1.402(8) .
C170 C171 1.296(7) .
C171 C172 1.307(6) .
C172 C173 1.343(7) .
C173 C174 1.388(8) .
C175 C180 1.360(5) .
C175 C176 1.363(5) .
C176 C177 1.348(6) .
C177 C178 1.361(5) .
C178 C179 1.367(5) .
C179 C180 1.338(6) .
C181 C182 1.338(7) .
C181 C186 1.351(10) .
C182 C183 1.304(7) .
C183 C184 1.356(8) .
C184 C185 1.346(13) .
C185 C186 1.269(14) .
C187 C192 1.351(6) .
C187 C188 1.356(6) .
C188 C189 1.368(6) .
C189 C190 1.357(6) .
C190 C191 1.366(6) .
C191 C192 1.371(6) .
C193 C194 1.299(8) .
C193 C198 1.364(9) .
C194 C195 1.314(9) .
C195 C196 1.376(9) .
C196 C197 1.290(8) .
C197 C198 1.317(9) .
C199 C200 1.344(6) .
C199 C204 1.361(6) .
C200 C201 1.362(6) .
C201 C202 1.351(6) .
C202 C203 1.359(7) .
C203 C204 1.335(7) .
C205 C206 1.281(9) .
C205 C210 1.354(10) .
C206 C207 1.346(8) .
C207 C208 1.336(8) .
C208 C209 1.349(8) .
C209 C210 1.331(8) .
C211 C212 1.337(5) .
C211 C216 1.361(5) .
C212 C213 1.358(5) .
C213 C214 1.364(5) .
C214 C215 1.350(5) .
C215 C216 1.368(5) .
C217 C218 1.349(6) .
C217 C220 1.374(6) .
C218 C221 1.401(6) .
C219 C220 1.351(6) .
C219 C222 1.358(6) .
C221 C222 1.361(6) .
C223 C228 1.347(6) .
C223 C224 1.372(6) .
C224 C225 1.353(6) .
C225 C226 1.367(6) .
C226 C227 1.377(6) .
C227 C228 1.367(6) .
