#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/41/1504113.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_1504113
loop_
_publ_author_name
'Huang, Wei-Hao'
'Zavalij, Peter Y.'
'Isaacs, Lyle'
_publ_section_title
;
 Metal-ion-induced folding and dimerization of a glycoluril decamer in
 water.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              3918
_journal_page_last               3921
_journal_paper_doi               10.1021/ol901539q
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety
'Na7, (C57 H60 N40 O20)2, (S O4)2, (C F3 C O2)3, 27(H2 O)'
_chemical_formula_sum            'C120 H174.15 F9 N80 Na7 O81.07 S2'
_chemical_formula_weight         4430.79
_chemical_name_common            7Na(CB5-CH2-CB5)2(SO4)2(TFA)3*27H2O
_chemical_name_systematic
;
7Na(CB5-CH2-CB5)2(SO4)2(TFA)3*27H2O,Z=4
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                108.2309(5)
_cell_angle_beta                 99.0790(6)
_cell_angle_gamma                110.5886(5)
_cell_formula_units_Z            4
_cell_length_a                   23.4650(10)
_cell_length_b                   30.5747(13)
_cell_length_c                   31.8174(13)
_cell_measurement_reflns_used    40473
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.3
_cell_volume                     19353.8(14)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      610,610,610,318
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0314947
_diffrn_orient_matrix_UB_12      -0.0068669
_diffrn_orient_matrix_UB_13      0.0176241
_diffrn_orient_matrix_UB_21      0.0158730
_diffrn_orient_matrix_UB_22      0.0374547
_diffrn_orient_matrix_UB_23      0.0179526
_diffrn_orient_matrix_UB_31      -0.0321774
_diffrn_orient_matrix_UB_32      0.0010318
_diffrn_orient_matrix_UB_33      -0.0239022
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            158281
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9171
_exptl_crystal_id                'Isaacs/WeiHuangCB6 -1 xtal 3'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.135
_platon_squeeze_details
;
intermolecular are contains about 4 SO4 and 6 CF3COO ions per asymm. unit; 
rest should be water
;
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4631
_refine_ls_number_reflns         67869
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.03P)²+11.36P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                40300
_reflns_number_total             67869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol901539q_si_002.cif
_cod_data_source_block           1549
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        19353.7(14)
_cod_database_code               1504113
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C12 C 0.51410(14) 0.29631(11) 0.81745(9) 0.0392(7) Uani 1 1 d . . .
H12A H 0.4862 0.2893 0.8371 0.047 Uiso 1 1 calc R . .
H12B H 0.5414 0.3334 0.8308 0.047 Uiso 1 1 calc R . .
N101 N 0.55415(11) 0.27002(8) 0.81861(8) 0.0357(6) Uani 1 1 d . . .
C102 C 0.61722(13) 0.28807(11) 0.81329(9) 0.0394(7) Uani 1 1 d . . .
H102 H 0.6397 0.3261 0.8276 0.047 Uiso 1 1 calc R . .
N103 N 0.62067(12) 0.26780(9) 0.76661(8) 0.0460(6) Uani 1 1 d . . .
H103 H 0.6028 0.2733 0.7435 0.055 Uiso 1 1 calc R . .
O104 O 0.49731(8) 0.21724(7) 0.85000(6) 0.0323(4) Uani 1 1 d . F .
C105 C 0.54563(13) 0.23708(10) 0.84013(9) 0.0300(6) Uani 1 1 d . . .
O106 O 0.66592(10) 0.21887(8) 0.72680(7) 0.0529(6) Uani 1 1 d . . .
C107 C 0.65420(14) 0.23945(11) 0.76212(11) 0.0458(8) Uani 1 1 d . . .
N108 N 0.60036(10) 0.23163(8) 0.85031(7) 0.0338(5) Uani 1 1 d . . .
C109 C 0.65132(13) 0.26430(10) 0.83861(10) 0.0389(7) Uani 1 1 d . . .
H109 H 0.6869 0.2910 0.8670 0.047 Uiso 1 1 calc R . .
N110 N 0.67491(11) 0.23860(9) 0.80427(8) 0.0398(6) Uani 1 1 d . . .
C111 C 0.60765(13) 0.20140(10) 0.87593(9) 0.0357(7) Uani 1 1 d . . .
H11A H 0.6501 0.2205 0.8996 0.043 Uiso 1 1 calc R . .
H11B H 0.5751 0.1971 0.8926 0.043 Uiso 1 1 calc R . .
C112 C 0.71224(14) 0.21169(11) 0.81181(11) 0.0468(8) Uani 1 1 d . . .
H11C H 0.7395 0.2291 0.8445 0.056 Uiso 1 1 calc R . .
H11D H 0.7409 0.2139 0.7921 0.056 Uiso 1 1 calc R . .
N113 N 0.60181(10) 0.15171(9) 0.84838(7) 0.0339(5) Uani 1 1 d . . .
C114 C 0.65434(13) 0.14180(11) 0.83715(9) 0.0372(7) Uani 1 1 d . . .
H114 H 0.6907 0.1549 0.8657 0.045 Uiso 1 1 calc R . .
N115 N 0.67574(10) 0.15827(9) 0.80217(8) 0.0395(6) Uani 1 1 d . . .
O116 O 0.49497(9) 0.10592(7) 0.83873(6) 0.0372(5) Uani 1 1 d . . .
C117 C 0.54629(14) 0.10835(11) 0.83321(9) 0.0342(7) Uani 1 1 d . . .
O118 O 0.68746(9) 0.12218(7) 0.73042(7) 0.0426(5) Uani 1 1 d . . .
C119 C 0.66784(13) 0.11860(11) 0.76336(10) 0.0373(7) Uani 1 1 d . . .
N120 N 0.55844(10) 0.06759(9) 0.81157(7) 0.0343(5) Uani 1 1 d . . .
C121 C 0.62472(13) 0.08295(11) 0.81291(9) 0.0359(7) Uani 1 1 d . . .
H121 H 0.6460 0.0681 0.8305 0.043 Uiso 1 1 calc R . .
N122 N 0.63531(10) 0.07417(9) 0.76769(7) 0.0350(5) Uani 1 1 d . . .
C123 C 0.51737(13) 0.01690(11) 0.80514(9) 0.0370(7) Uani 1 1 d . . .
H12C H 0.4842 0.0185 0.8205 0.044 Uiso 1 1 calc R . .
H12D H 0.5428 0.0033 0.8206 0.044 Uiso 1 1 calc R . .
C124 C 0.62667(13) 0.02459(10) 0.73689(10) 0.0370(7) Uani 1 1 d . . .
H12E H 0.6449 0.0093 0.7554 0.044 Uiso 1 1 calc R . .
H12F H 0.6511 0.0290 0.7147 0.044 Uiso 1 1 calc R . .
N125 N 0.48630(10) -0.01804(8) 0.75675(7) 0.0331(5) Uani 1 1 d . . .
C126 C 0.51839(12) -0.04246(10) 0.72926(9) 0.0337(6) Uani 1 1 d . . .
H126 H 0.5408 -0.0572 0.7462 0.040 Uiso 1 1 calc R . .
N127 N 0.56047(10) -0.01076(8) 0.71088(7) 0.0338(5) Uani 1 1 d . . .
O128 O 0.38220(8) -0.03270(7) 0.75585(6) 0.0366(5) Uani 1 1 d . . .
C129 C 0.42145(13) -0.04222(10) 0.73792(9) 0.0325(6) Uani 1 1 d . . .
O130 O 0.56885(9) -0.01389(7) 0.63905(6) 0.0373(5) Uani 1 1 d . . .
C131 C 0.53963(13) -0.03026(11) 0.66334(9) 0.0330(6) Uani 1 1 d . . .
N132 N 0.40751(10) -0.07911(9) 0.69519(7) 0.0349(5) Uani 1 1 d . . .
C133 C 0.46342(13) -0.08439(10) 0.68560(9) 0.0341(7) Uani 1 1 d . . .
H133 H 0.4606 -0.1190 0.6811 0.041 Uiso 1 1 calc R . .
N134 N 0.48056(10) -0.07019(8) 0.64821(7) 0.0342(5) Uani 1 1 d . . .
C135 C 0.34315(13) -0.11713(11) 0.66817(9) 0.0374(7) Uani 1 1 d . . .
H13A H 0.3142 -0.1139 0.6872 0.045 Uiso 1 1 calc R . .
H13B H 0.3421 -0.1514 0.6607 0.045 Uiso 1 1 calc R . .
C136 C 0.45187(13) -0.10514(11) 0.59940(9) 0.0391(7) Uani 1 1 d . . .
H13C H 0.4822 -0.0950 0.5821 0.047 Uiso 1 1 calc R . .
H13D H 0.4448 -0.1399 0.5968 0.047 Uiso 1 1 calc R . .
N137 N 0.31962(10) -0.11284(8) 0.62525(7) 0.0332(5) Uani 1 1 d . . .
C138 C 0.33179(12) -0.13650(10) 0.58274(9) 0.0320(6) Uani 1 1 d . . .
H138 H 0.3268 -0.1718 0.5776 0.038 Uiso 1 1 calc R . .
N139 N 0.39188(10) -0.10627(8) 0.57815(7) 0.0337(5) Uani 1 1 d . . .
O140 O 0.24163(9) -0.08976(7) 0.64632(6) 0.0375(5) Uani 1 1 d . . .
C141 C 0.26612(13) -0.10454(10) 0.61679(9) 0.0329(6) Uani 1 1 d . . .
O142 O 0.42554(9) -0.06775(7) 0.52888(6) 0.0422(5) Uani 1 1 d . . .
C143 C 0.38348(13) -0.09111(10) 0.54221(9) 0.0326(6) Uani 1 1 d . . .
N144 N 0.24614(10) -0.11378(8) 0.57080(7) 0.0312(5) Uani 1 1 d . . .
C145 C 0.28133(12) -0.13654(10) 0.54491(9) 0.0309(6) Uani 1 1 d . . .
H145 H 0.2528 -0.1718 0.5214 0.037 Uiso 1 1 calc R . .
N146 N 0.31935(10) -0.10545(8) 0.52441(7) 0.0309(5) Uani 1 1 d . . .
C147 C 0.18101(13) -0.12509(11) 0.54804(10) 0.0362(7) Uani 1 1 d . . .
H14A H 0.1594 -0.1611 0.5255 0.043 Uiso 1 1 calc R . .
H14B H 0.1581 -0.1212 0.5716 0.043 Uiso 1 1 calc R . .
C148 C 0.29260(13) -0.10585(10) 0.47961(9) 0.0349(7) Uani 1 1 d . . .
H14C H 0.3281 -0.0907 0.4679 0.042 Uiso 1 1 calc R . .
H14D H 0.2667 -0.1416 0.4573 0.042 Uiso 1 1 calc R . .
N149 N 0.17662(11) -0.09279(8) 0.52398(7) 0.0353(6) Uani 1 1 d . . .
C150 C 0.18678(13) -0.10078(10) 0.47898(9) 0.0345(7) Uani 1 1 d . . .
H150 H 0.1645 -0.1375 0.4572 0.041 Uiso 1 1 calc R . .
N151 N 0.25313(10) -0.07841(8) 0.48095(7) 0.0329(5) Uani 1 1 d . . .
O152 O 0.12789(10) -0.05251(7) 0.56960(7) 0.0459(5) Uani 1 1 d . . .
C153 C 0.14602(13) -0.06195(10) 0.53499(10) 0.0356(7) Uani 1 1 d . . .
O154 O 0.31878(9) -0.01211(7) 0.46540(6) 0.0400(5) Uani 1 1 d . D .
C155 C 0.26595(14) -0.03851(10) 0.46680(9) 0.0349(7) Uani 1 1 d . . .
N156 N 0.13916(11) -0.04488(9) 0.50104(8) 0.0442(6) Uani 1 1 d . . .
H156 H 0.1242 -0.0220 0.5023 0.053 Uiso 1 1 calc R . .
C157 C 0.15885(13) -0.06791(11) 0.46262(9) 0.0373(7) Uani 1 1 d . . .
H157 H 0.1222 -0.0890 0.4334 0.045 Uiso 1 1 calc R . .
N158 N 0.21216(11) -0.03282(9) 0.45564(8) 0.0393(6) Uani 1 1 d . . .
H158 H 0.2098 -0.0099 0.4451 0.047 Uiso 1 1 calc R . .
N201 N 0.47488(11) 0.28174(8) 0.77145(7) 0.0346(5) Uani 1 1 d . . .
C202 C 0.42407(13) 0.23075(10) 0.74435(10) 0.0384(7) Uani 1 1 d . . .
H202 H 0.3992 0.2172 0.7638 0.046 Uiso 1 1 calc R . .
N203 N 0.44440(12) 0.19501(8) 0.71762(9) 0.0433(6) Uani 1 1 d . . .
H203 H 0.4694 0.1838 0.7301 0.052 Uiso 1 1 calc R . .
O204 O 0.49824(9) 0.36314(7) 0.77634(6) 0.0343(4) Uani 1 1 d . E .
C205 C 0.46630(13) 0.31688(10) 0.75689(9) 0.0325(6) Uani 1 1 d . . .
O206 O 0.42961(9) 0.14927(7) 0.64057(7) 0.0472(5) Uani 1 1 d . . .
C207 C 0.42124(13) 0.18034(10) 0.67131(11) 0.0411(7) Uani 1 1 d . . .
N208 N 0.41481(10) 0.29238(8) 0.71786(7) 0.0337(5) Uani 1 1 d . . .
C209 C 0.38226(13) 0.23836(10) 0.70665(9) 0.0357(7) Uani 1 1 d . . .
H209 H 0.3376 0.2286 0.7085 0.043 Uiso 1 1 calc R . .
N210 N 0.38398(11) 0.20508(8) 0.66397(8) 0.0367(6) Uani 1 1 d . . .
C211 C 0.39293(13) 0.31917(11) 0.69426(9) 0.0362(7) Uani 1 1 d . . .
H21A H 0.4111 0.3555 0.7155 0.043 Uiso 1 1 calc R . .
H21B H 0.3459 0.3055 0.6869 0.043 Uiso 1 1 calc R . .
C212 C 0.34560(14) 0.19395(11) 0.61887(10) 0.0420(7) Uani 1 1 d . . .
H21C H 0.3045 0.1948 0.6214 0.050 Uiso 1 1 calc R . .
H21D H 0.3361 0.1589 0.5981 0.050 Uiso 1 1 calc R . .
N213 N 0.40945(10) 0.31589(8) 0.65178(7) 0.0335(5) Uani 1 1 d . . .
C214 C 0.37089(13) 0.27651(10) 0.60649(9) 0.0373(7) Uani 1 1 d . . .
H214 H 0.3258 0.2724 0.5994 0.045 Uiso 1 1 calc R . .
N215 N 0.37400(11) 0.22810(8) 0.59764(8) 0.0395(6) Uani 1 1 d . . .
O216 O 0.50609(9) 0.38671(7) 0.68431(6) 0.0407(5) Uani 1 1 d . . .
C217 C 0.46393(14) 0.35043(11) 0.65095(9) 0.0349(7) Uani 1 1 d . . .
O218 O 0.39760(9) 0.17278(7) 0.54298(7) 0.0465(5) Uani 1 1 d . . .
C219 C 0.39584(13) 0.21353(11) 0.56076(10) 0.0369(7) Uani 1 1 d . . .
N220 N 0.46342(11) 0.33851(8) 0.60537(7) 0.0376(6) Uani 1 1 d . . .
C221 C 0.40459(14) 0.29559(10) 0.57362(9) 0.0384(7) Uani 1 1 d . . .
H221 H 0.3784 0.3061 0.5543 0.046 Uiso 1 1 calc R . .
N222 N 0.41246(11) 0.25185(9) 0.54544(7) 0.0376(6) Uani 1 1 d . . .
C223 C 0.50285(15) 0.37634(11) 0.59144(10) 0.0449(8) Uani 1 1 d . . .
H22A H 0.4752 0.3800 0.5671 0.054 Uiso 1 1 calc R . .
H22B H 0.5243 0.4096 0.6184 0.054 Uiso 1 1 calc R . .
C224 C 0.43697(14) 0.24860(11) 0.50619(9) 0.0422(7) Uani 1 1 d . . .
H22C H 0.4241 0.2123 0.4870 0.051 Uiso 1 1 calc R . .
H22D H 0.4167 0.2622 0.4869 0.051 Uiso 1 1 calc R . .
N225 N 0.55063(12) 0.36380(9) 0.57394(8) 0.0425(6) Uani 1 1 d . . .
C226 C 0.53613(14) 0.32897(11) 0.52638(9) 0.0406(7) Uani 1 1 d . . .
H226 H 0.5123 0.3375 0.5036 0.049 Uiso 1 1 calc R . .
N227 N 0.50536(11) 0.27554(9) 0.51793(8) 0.0394(6) Uani 1 1 d . . .
O228 O 0.63895(10) 0.43154(7) 0.63118(7) 0.0499(5) Uani 1 1 d . . .
C229 C 0.61390(16) 0.39485(11) 0.59383(11) 0.0445(8) Uani 1 1 d . . .
O230 O 0.52809(9) 0.20546(8) 0.49528(7) 0.0456(5) Uani 1 1 d . . .
C231 C 0.54371(14) 0.25108(12) 0.50791(9) 0.0401(7) Uani 1 1 d . . .
N232 N 0.64625(12) 0.37818(9) 0.56482(8) 0.0469(6) Uani 1 1 d . . .
C233 C 0.60314(14) 0.33624(11) 0.52131(10) 0.0452(8) Uani 1 1 d . . .
H233 H 0.6095 0.3449 0.4941 0.054 Uiso 1 1 calc R . .
N234 N 0.60390(12) 0.28753(9) 0.51530(8) 0.0437(6) Uani 1 1 d . . .
C235 C 0.71161(15) 0.40881(12) 0.56980(12) 0.0534(9) Uani 1 1 d . . .
H23A H 0.7136 0.4145 0.5410 0.064 Uiso 1 1 calc R . .
H23B H 0.7265 0.4424 0.5956 0.064 Uiso 1 1 calc R . .
C236 C 0.65052(14) 0.27313(12) 0.49761(10) 0.0498(8) Uani 1 1 d . . .
H23C H 0.6562 0.2836 0.4715 0.060 Uiso 1 1 calc R . .
H23D H 0.6342 0.2356 0.4853 0.060 Uiso 1 1 calc R . .
N237 N 0.75381(12) 0.38629(9) 0.57884(9) 0.0477(6) Uani 1 1 d . . .
C238 C 0.75936(15) 0.34655(11) 0.54291(11) 0.0470(8) Uani 1 1 d . . .
H238 H 0.7603 0.3535 0.5143 0.056 Uiso 1 1 calc R . .
N239 N 0.71217(12) 0.29582(9) 0.53253(8) 0.0464(6) Uani 1 1 d . . .
O240 O 0.81256(11) 0.44535(8) 0.65324(7) 0.0575(6) Uani 1 1 d . . .
C241 C 0.80399(15) 0.40903(12) 0.61818(11) 0.0483(8) Uani 1 1 d . . .
O242 O 0.71243(10) 0.21978(8) 0.53128(7) 0.0516(6) Uani 1 1 d . . .
C243 C 0.74035(15) 0.26534(12) 0.54091(10) 0.0440(8) Uani 1 1 d . . .
N244 N 0.84282(12) 0.38452(9) 0.61250(9) 0.0489(7) Uani 1 1 d . . .
C245 C 0.82250(15) 0.34671(11) 0.56554(10) 0.0479(8) Uani 1 1 d . . .
H245 H 0.8548 0.3560 0.5490 0.058 Uiso 1 1 calc R . .
N246 N 0.80419(12) 0.29527(9) 0.56253(8) 0.0453(6) Uani 1 1 d . . .
C247 C 0.90737(15) 0.40598(12) 0.64333(12) 0.0570(9) Uani 1 1 d . . .
H24A H 0.9378 0.4105 0.6250 0.068 Uiso 1 1 calc R . .
H24B H 0.9172 0.4400 0.6666 0.068 Uiso 1 1 calc R . .
C248 C 0.85062(14) 0.27485(11) 0.56880(10) 0.0461(5) Uani 1 1 d . . .
H24C H 0.8293 0.2375 0.5512 0.055 Uiso 1 1 calc R . .
H24D H 0.8845 0.2889 0.5554 0.055 Uiso 1 1 calc R . .
N249 N 0.91668(11) 0.37513(9) 0.66698(9) 0.0476(7) Uani 1 1 d . . .
C250 C 0.93390(14) 0.33372(11) 0.64793(11) 0.0509(9) Uani 1 1 d . . .
H250 H 0.9694 0.3435 0.6341 0.061 Uiso 1 1 calc R . .
N251 N 0.87995(11) 0.28558(9) 0.61622(8) 0.0461(5) Uani 1 1 d . . .
O252 O 0.90793(9) 0.42024(8) 0.73673(7) 0.0516(6) Uani 1 1 d . . .
C253 C 0.91970(13) 0.38627(12) 0.71234(12) 0.0459(8) Uani 1 1 d . . .
O254 O 0.83596(10) 0.20264(8) 0.60929(7) 0.0516(6) Uani 1 1 d . . .
C255 C 0.87351(14) 0.24757(12) 0.63145(11) 0.0461(8) Uani 1 1 d . . .
N256 N 0.93708(12) 0.35394(10) 0.72554(9) 0.0530(7) Uani 1 1 d . . .
H256 H 0.9383 0.3525 0.7528 0.064 Uiso 1 1 calc R . .
C257 C 0.95359(16) 0.32176(12) 0.69032(12) 0.0573(9) Uani 1 1 d . . .
H257 H 1.0002 0.3303 0.6996 0.069 Uiso 1 1 calc R . .
N258 N 0.91494(13) 0.26822(10) 0.67446(10) 0.0600(8) Uani 1 1 d . . .
H258 H 0.9179 0.2505 0.6911 0.072 Uiso 1 1 calc R . .
C34 C 0.57296(14) 0.11415(11) 0.58118(10) 0.0419(7) Uani 1 1 d . . .
H34A H 0.6044 0.0998 0.5844 0.050 Uiso 1 1 calc R . .
H34B H 0.5532 0.1033 0.5476 0.050 Uiso 1 1 calc R . .
N301 N 0.60617(11) 0.16918(9) 0.60243(8) 0.0380(6) Uani 1 1 d . . .
C302 C 0.57877(14) 0.20206(11) 0.59412(10) 0.0427(7) Uani 1 1 d . . .
H302 H 0.5590 0.1916 0.5603 0.051 Uiso 1 1 calc R . .
N303 N 0.53613(12) 0.20929(10) 0.62057(10) 0.0568(8) Uani 1 1 d . . .
H303 H 0.4996 0.1845 0.6167 0.068 Uiso 1 1 calc R . .
O304 O 0.70231(9) 0.17579(7) 0.64146(7) 0.0422(5) Uani 1 1 d . . .
C305 C 0.66827(14) 0.19484(11) 0.62899(10) 0.0362(7) Uani 1 1 d . . .
O306 O 0.53198(10) 0.27390(8) 0.68009(9) 0.0629(7) Uani 1 1 d . . .
C307 C 0.55701(14) 0.25750(11) 0.65192(11) 0.0438(8) Uani 1 1 d . . .
N308 N 0.68680(11) 0.24560(9) 0.63886(8) 0.0366(6) Uani 1 1 d . . .
C309 C 0.63633(13) 0.25544(11) 0.61615(10) 0.0392(7) Uani 1 1 d . . .
H309 H 0.6479 0.2687 0.5922 0.047 Uiso 1 1 calc R . .
N310 N 0.61358(11) 0.28620(8) 0.64727(8) 0.0376(6) Uani 1 1 d . . .
C311 C 0.75219(13) 0.28256(11) 0.66162(10) 0.0410(7) Uani 1 1 d . . .
H31A H 0.7648 0.3029 0.6430 0.049 Uiso 1 1 calc R . .
H31B H 0.7795 0.2642 0.6619 0.049 Uiso 1 1 calc R . .
C312 C 0.64546(13) 0.34086(10) 0.67233(9) 0.0385(7) Uani 1 1 d . . .
H31C H 0.6130 0.3538 0.6782 0.046 Uiso 1 1 calc R . .
H31D H 0.6667 0.3561 0.6526 0.046 Uiso 1 1 calc R . .
N313 N 0.76510(10) 0.31717(8) 0.70881(8) 0.0363(6) Uani 1 1 d . . .
C314 C 0.75727(13) 0.36381(10) 0.72049(10) 0.0351(7) Uani 1 1 d . . .
H314 H 0.7777 0.3843 0.7034 0.042 Uiso 1 1 calc R . .
N315 N 0.69260(10) 0.35774(8) 0.71633(8) 0.0356(6) Uani 1 1 d . . .
O316 O 0.80954(9) 0.27776(7) 0.74626(7) 0.0448(5) Uani 1 1 d . . .
C317 C 0.79505(13) 0.31250(11) 0.74666(11) 0.0387(7) Uani 1 1 d . . .
O318 O 0.63671(9) 0.38618(7) 0.76419(7) 0.0431(5) Uani 1 1 d . . .
C319 C 0.68510(14) 0.38216(10) 0.75825(10) 0.0368(7) Uani 1 1 d . . .
N320 N 0.80693(11) 0.35441(9) 0.78487(8) 0.0392(6) Uani 1 1 d . . .
C321 C 0.79058(13) 0.39151(10) 0.77331(9) 0.0360(7) Uani 1 1 d . . .
H321 H 0.8292 0.4238 0.7814 0.043 Uiso 1 1 calc R . .
N322 N 0.74166(11) 0.40117(8) 0.79200(8) 0.0366(6) Uani 1 1 d . . .
C323 C 0.85095(14) 0.36856(12) 0.82915(10) 0.0452(8) Uani 1 1 d . . .
H32A H 0.8859 0.4026 0.8378 0.054 Uiso 1 1 calc R . .
H32B H 0.8701 0.3440 0.8258 0.054 Uiso 1 1 calc R . .
C324 C 0.75518(15) 0.43849(11) 0.83760(10) 0.0420(7) Uani 1 1 d . . .
H32C H 0.7212 0.4506 0.8374 0.050 Uiso 1 1 calc R . .
H32D H 0.7960 0.4680 0.8447 0.050 Uiso 1 1 calc R . .
N325 N 0.82218(11) 0.37001(9) 0.86665(8) 0.0415(6) Uani 1 1 d . . .
C326 C 0.81568(14) 0.41520(11) 0.89401(10) 0.0424(7) Uani 1 1 d . . .
H326 H 0.8554 0.4470 0.9031 0.051 Uiso 1 1 calc R . .
N327 N 0.75952(11) 0.41989(9) 0.87427(8) 0.0427(6) Uani 1 1 d . . .
O328 O 0.84597(10) 0.30828(9) 0.88167(8) 0.0567(6) Uani 1 1 d . . .
C329 C 0.83051(13) 0.34348(13) 0.89282(12) 0.0465(8) Uani 1 1 d . . .
O330 O 0.66086(9) 0.40716(7) 0.88470(6) 0.0394(5) Uani 1 1 d . . .
C331 C 0.71276(14) 0.40636(10) 0.89454(9) 0.0360(7) Uani 1 1 d . . .
N332 N 0.81875(11) 0.36316(11) 0.93362(10) 0.0531(7) Uani 1 1 d . . .
C333 C 0.80222(14) 0.40457(12) 0.93660(11) 0.0461(8) Uani 1 1 d . . .
H333 H 0.8281 0.4350 0.9663 0.055 Uiso 1 1 calc R . .
N334 N 0.73382(10) 0.39062(9) 0.92759(8) 0.0374(6) Uani 1 1 d . . .
C335 C 0.83224(15) 0.34899(14) 0.97214(12) 0.0612(10) Uani 1 1 d . . .
H33A H 0.8609 0.3318 0.9673 0.073 Uiso 1 1 calc R . .
H33B H 0.8549 0.3802 1.0011 0.073 Uiso 1 1 calc R . .
C336 C 0.70148(13) 0.38657(11) 0.96273(9) 0.0383(7) Uani 1 1 d . . .
H33C H 0.7288 0.4152 0.9928 0.046 Uiso 1 1 calc R . .
H33D H 0.6612 0.3898 0.9540 0.046 Uiso 1 1 calc R . .
N337 N 0.77528(11) 0.31557(10) 0.97750(9) 0.0465(7) Uani 1 1 d . . .
C338 C 0.73480(13) 0.33387(11) 0.99977(10) 0.0391(7) Uani 1 1 d . . .
H338 H 0.7601 0.3662 1.0280 0.047 Uiso 1 1 calc R . .
N339 N 0.68713(10) 0.33865(9) 0.96829(7) 0.0358(6) Uani 1 1 d . . .
O340 O 0.79202(10) 0.24283(9) 0.95593(8) 0.0581(6) Uani 1 1 d . . .
C341 C 0.76421(13) 0.26725(13) 0.97304(10) 0.0440(8) Uani 1 1 d . . .
O342 O 0.57691(9) 0.30899(7) 0.94765(6) 0.0394(5) Uani 1 1 d . F .
C343 C 0.62634(13) 0.30871(10) 0.96668(9) 0.0338(7) Uani 1 1 d . . .
N344 N 0.71601(10) 0.25014(9) 0.99151(8) 0.0376(6) Uani 1 1 d . . .
C345 C 0.69592(12) 0.28982(10) 1.01195(10) 0.0361(7) Uani 1 1 d . . .
H345 H 0.7047 0.3002 1.0462 0.043 Uiso 1 1 calc R . .
N346 N 0.63038(10) 0.27774(8) 0.98913(7) 0.0330(5) Uani 1 1 d . . .
C347 C 0.70320(13) 0.20612(11) 1.00270(10) 0.0412(7) Uani 1 1 d . . .
H34C H 0.7353 0.1930 0.9962 0.049 Uiso 1 1 calc R . .
H34D H 0.7084 0.2167 1.0364 0.049 Uiso 1 1 calc R . .
C348 C 0.57767(12) 0.24740(10) 1.00082(9) 0.0330(6) Uani 1 1 d . . .
H34E H 0.5909 0.2562 1.0346 0.040 Uiso 1 1 calc R . .
H34F H 0.5418 0.2565 0.9938 0.040 Uiso 1 1 calc R . .
N349 N 0.64041(11) 0.16547(9) 0.97755(8) 0.0367(6) Uani 1 1 d . . .
C350 C 0.58483(12) 0.16397(10) 0.99192(9) 0.0328(6) Uani 1 1 d . . .
H350 H 0.5932 0.1728 1.0260 0.039 Uiso 1 1 calc R . .
N351 N 0.55536(10) 0.19327(8) 0.97674(7) 0.0306(5) Uani 1 1 d . . .
O352 O 0.66989(10) 0.11110(8) 0.92665(7) 0.0532(6) Uani 1 1 d . . .
C353 C 0.63000(15) 0.12008(12) 0.94384(10) 0.0416(7) Uani 1 1 d . . .
O354 O 0.46097(8) 0.17731(7) 0.92623(6) 0.0318(4) Uani 1 1 d . F .
C355 C 0.49564(12) 0.16239(10) 0.94521(9) 0.0297(6) Uani 1 1 d . . .
N356 N 0.56805(12) 0.08804(9) 0.93266(9) 0.0499(7) Uani 1 1 d . . .
H356 H 0.5496 0.0579 0.9095 0.060 Uiso 1 1 calc R . .
C357 C 0.53490(13) 0.10830(11) 0.96281(10) 0.0383(7) Uani 1 1 d . . .
H357 H 0.5224 0.0890 0.9826 0.046 Uiso 1 1 calc R . .
N358 N 0.48234(10) 0.11390(8) 0.93897(7) 0.0343(5) Uani 1 1 d . . .
H358 H 0.4452 0.0882 0.9220 0.041 Uiso 1 1 calc R . .
N401 N 0.52370(11) 0.09313(9) 0.60113(8) 0.0378(6) Uani 1 1 d . . .
C402 C 0.53690(13) 0.07999(10) 0.64056(10) 0.0379(7) Uani 1 1 d . . .
H402 H 0.5649 0.0616 0.6376 0.045 Uiso 1 1 calc R . .
N403 N 0.55998(11) 0.12208(9) 0.68453(8) 0.0422(6) Uani 1 1 d . . .
H403 H 0.5974 0.1483 0.6941 0.051 Uiso 1 1 calc R . .
O404 O 0.43705(9) 0.07793(7) 0.54431(7) 0.0420(5) Uani 1 1 d . . .
C405 C 0.46020(14) 0.07364(10) 0.57918(10) 0.0359(7) Uani 1 1 d . . .
O406 O 0.52677(9) 0.14866(7) 0.74849(7) 0.0444(5) Uani 1 1 d . . .
C407 C 0.51906(14) 0.11781(11) 0.70996(10) 0.0371(7) Uani 1 1 d . . .
N408 N 0.42722(11) 0.04757(8) 0.60223(8) 0.0359(6) Uani 1 1 d . . .
C409 C 0.46894(13) 0.04596(10) 0.64006(10) 0.0382(7) Uani 1 1 d . . .
H409 H 0.4633 0.0104 0.6342 0.046 Uiso 1 1 calc R . .
N410 N 0.46682(11) 0.07144(8) 0.68578(8) 0.0372(6) Uani 1 1 d . . .
C411 C 0.35906(13) 0.01761(10) 0.58470(10) 0.0385(7) Uani 1 1 d . . .
H41A H 0.3497 -0.0164 0.5851 0.046 Uiso 1 1 calc R . .
H41B H 0.3447 0.0127 0.5519 0.046 Uiso 1 1 calc R . .
C412 C 0.41665(14) 0.05308(11) 0.70489(10) 0.0398(7) Uani 1 1 d . . .
H41C H 0.4345 0.0682 0.7391 0.048 Uiso 1 1 calc R . .
H41D H 0.4013 0.0157 0.6944 0.048 Uiso 1 1 calc R . .
N413 N 0.32155(10) 0.03841(8) 0.60937(8) 0.0345(5) Uani 1 1 d . . .
C414 C 0.31010(13) 0.03154(10) 0.65036(10) 0.0359(7) Uani 1 1 d . . .
H414 H 0.2942 -0.0051 0.6456 0.043 Uiso 1 1 calc R . .
N415 N 0.36265(11) 0.06390(8) 0.69293(8) 0.0347(5) Uani 1 1 d . . .
O416 O 0.28658(9) 0.06936(7) 0.55825(6) 0.0384(5) Uani 1 1 d . . .
C417 C 0.28760(13) 0.06112(10) 0.59362(10) 0.0341(7) Uani 1 1 d . . .
O418 O 0.37885(10) 0.12298(8) 0.76522(7) 0.0427(5) Uani 1 1 d . . .
C419 C 0.34614(14) 0.09461(10) 0.72533(10) 0.0349(7) Uani 1 1 d . . .
N420 N 0.25381(11) 0.07287(8) 0.62395(8) 0.0351(5) Uani 1 1 d . . .
C421 C 0.25883(13) 0.05138(10) 0.65826(9) 0.0354(7) Uani 1 1 d . . .
H421 H 0.2172 0.0233 0.6537 0.043 Uiso 1 1 calc R . .
N422 N 0.28610(11) 0.08843(8) 0.70560(8) 0.0353(5) Uani 1 1 d . . .
C423 C 0.19863(13) 0.08202(10) 0.61068(10) 0.0385(7) Uani 1 1 d . . .
H42A H 0.1601 0.0537 0.6092 0.046 Uiso 1 1 calc R . .
H42B H 0.1937 0.0821 0.5792 0.046 Uiso 1 1 calc R . .
C424 C 0.24862(14) 0.10552(11) 0.73315(10) 0.0394(7) Uani 1 1 d . . .
H42C H 0.2080 0.0760 0.7265 0.047 Uiso 1 1 calc R . .
H42D H 0.2721 0.1185 0.7664 0.047 Uiso 1 1 calc R . .
N425 N 0.20260(11) 0.13028(9) 0.64268(8) 0.0375(6) Uani 1 1 d . . .
C426 C 0.18485(14) 0.13470(11) 0.68573(10) 0.0383(7) Uani 1 1 d . . .
H426 H 0.1442 0.1052 0.6805 0.046 Uiso 1 1 calc R . .
N427 N 0.23443(11) 0.14470(9) 0.72495(8) 0.0386(6) Uani 1 1 d . . .
O428 O 0.18627(9) 0.16108(7) 0.58583(7) 0.0436(5) Uani 1 1 d . . .
C429 C 0.18684(13) 0.16148(11) 0.62453(10) 0.0384(7) Uani 1 1 d . . .
O430 O 0.31025(10) 0.21409(7) 0.78937(7) 0.0424(5) Uani 1 1 d . . .
C431 C 0.26502(15) 0.19507(11) 0.75433(10) 0.0370(7) Uani 1 1 d . . .
N432 N 0.17322(11) 0.19367(9) 0.65764(8) 0.0393(6) Uani 1 1 d . . .
C433 C 0.17780(14) 0.18516(11) 0.69953(10) 0.0391(7) Uani 1 1 d . . .
H433 H 0.1391 0.1824 0.7099 0.047 Uiso 1 1 calc R . .
N434 N 0.23664(11) 0.22071(9) 0.73716(8) 0.0381(6) Uani 1 1 d . . .
C435 C 0.14990(14) 0.22912(11) 0.64946(10) 0.0412(7) Uani 1 1 d . . .
H43A H 0.1325 0.2183 0.6156 0.049 Uiso 1 1 calc R . .
H43B H 0.1145 0.2279 0.6631 0.049 Uiso 1 1 calc R . .
C436 C 0.24638(15) 0.27158(10) 0.76738(10) 0.0419(7) Uani 1 1 d . . .
H43C H 0.2062 0.2696 0.7745 0.050 Uiso 1 1 calc R . .
H43D H 0.2794 0.2833 0.7970 0.050 Uiso 1 1 calc R . .
N437 N 0.19823(11) 0.28086(9) 0.66882(8) 0.0381(6) Uani 1 1 d . . .
C438 C 0.21847(14) 0.31481(11) 0.71665(10) 0.0391(7) Uani 1 1 d . . .
H438 H 0.1813 0.3136 0.7287 0.047 Uiso 1 1 calc R . .
N439 N 0.26588(12) 0.30882(9) 0.74694(8) 0.0374(6) Uani 1 1 d . . .
O440 O 0.20901(9) 0.28503(7) 0.59932(7) 0.0446(5) Uani 1 1 d . . .
C441 C 0.22039(13) 0.30514(11) 0.64135(10) 0.0363(7) Uani 1 1 d . . .
O442 O 0.36751(10) 0.36127(7) 0.79948(6) 0.0426(5) Uani 1 1 d . E .
C443 C 0.32117(15) 0.35328(11) 0.76901(10) 0.0365(7) Uani 1 1 d . . .
N444 N 0.25756(11) 0.35538(9) 0.66883(8) 0.0368(6) Uani 1 1 d . . .
C445 C 0.25593(13) 0.36775(11) 0.71646(9) 0.0364(7) Uani 1 1 d . . .
H445 H 0.2340 0.3905 0.7251 0.044 Uiso 1 1 calc R . .
N446 N 0.31690(11) 0.38703(8) 0.75013(7) 0.0348(5) Uani 1 1 d . . .
C447 C 0.27414(14) 0.39346(11) 0.64958(10) 0.0410(7) Uani 1 1 d . . .
H44A H 0.2535 0.3766 0.6156 0.049 Uiso 1 1 calc R . .
H44B H 0.2566 0.4180 0.6625 0.049 Uiso 1 1 calc R . .
C448 C 0.36294(14) 0.43981(10) 0.76851(9) 0.0379(7) Uani 1 1 d . . .
H44C H 0.3398 0.4616 0.7734 0.045 Uiso 1 1 calc R . .
H44D H 0.3913 0.4481 0.7992 0.045 Uiso 1 1 calc R . .
N449 N 0.34136(11) 0.42090(9) 0.65853(8) 0.0388(6) Uani 1 1 d . . .
C450 C 0.38112(14) 0.46451(10) 0.70084(9) 0.0373(7) Uani 1 1 d . . .
H450 H 0.3614 0.4889 0.7096 0.045 Uiso 1 1 calc R . .
N451 N 0.40184(11) 0.45206(8) 0.73912(8) 0.0365(6) Uani 1 1 d . . .
O452 O 0.34918(10) 0.37873(8) 0.58708(7) 0.0475(5) Uani 1 1 d . . .
C453 C 0.37263(14) 0.41365(12) 0.62571(10) 0.0393(7) Uani 1 1 d . . .
O454 O 0.49771(9) 0.46712(7) 0.78698(6) 0.0410(5) Uani 1 1 d . E .
C455 C 0.46700(14) 0.47021(10) 0.75363(10) 0.0356(7) Uani 1 1 d . . .
N456 N 0.43280(12) 0.45094(10) 0.64398(8) 0.0477(7) Uani 1 1 d . . .
H456 H 0.4623 0.4525 0.6298 0.057 Uiso 1 1 calc R . .
C457 C 0.44374(14) 0.48813(11) 0.68937(10) 0.0425(7) Uani 1 1 d . . .
H457 H 0.4516 0.5223 0.6890 0.051 Uiso 1 1 calc R . .
N458 N 0.49140(11) 0.49126(9) 0.72577(8) 0.0414(6) Uani 1 1 d . . .
H458 H 0.5326 0.5056 0.7294 0.050 Uiso 1 1 calc R . .
C56 C 0.06975(13) 0.11751(10) 0.07661(9) 0.0343(7) Uani 1 1 d . . .
H56A H 0.1028 0.1045 0.0774 0.041 Uiso 1 1 calc R . .
H56B H 0.0463 0.1062 0.0436 0.041 Uiso 1 1 calc R . .
N501 N 0.10092(10) 0.17259(8) 0.09733(7) 0.0324(5) Uani 1 1 d . . .
C502 C 0.07014(13) 0.20404(10) 0.09007(10) 0.0352(7) Uani 1 1 d . . .
H502 H 0.0479 0.1929 0.0565 0.042 Uiso 1 1 calc R . .
N503 N 0.02950(11) 0.21042(9) 0.11873(10) 0.0573(8) Uani 1 1 d . . .
H503 H -0.0053 0.1851 0.1165 0.069 Uiso 1 1 calc R . .
O504 O 0.19987(8) 0.18251(7) 0.13472(6) 0.0366(5) Uani 1 1 d . . .
C505 C 0.16341(12) 0.19989(10) 0.12299(9) 0.0300(6) Uani 1 1 d . . .
O506 O 0.02593(11) 0.27487(8) 0.17897(9) 0.0681(7) Uani 1 1 d . . .
C507 C 0.04973(14) 0.25874(11) 0.14929(11) 0.0450(8) Uani 1 1 d . . .
N508 N 0.17919(10) 0.25034(8) 0.13246(7) 0.0323(5) Uani 1 1 d . . .
C509 C 0.12593(13) 0.25799(10) 0.11051(9) 0.0342(7) Uani 1 1 d . . .
H509 H 0.1349 0.2708 0.0859 0.041 Uiso 1 1 calc R . .
N510 N 0.10341(10) 0.28817(8) 0.14233(8) 0.0332(5) Uani 1 1 d . . .
C511 C 0.24438(12) 0.28861(10) 0.15265(9) 0.0346(7) Uani 1 1 d . . .
H51A H 0.2535 0.3082 0.1330 0.042 Uiso 1 1 calc R . .
H51B H 0.2730 0.2713 0.1520 0.042 Uiso 1 1 calc R . .
C512 C 0.13393(13) 0.34270(10) 0.16696(9) 0.0344(7) Uani 1 1 d . . .
H51C H 0.1011 0.3546 0.1741 0.041 Uiso 1 1 calc R . .
H51D H 0.1525 0.3581 0.1464 0.041 Uiso 1 1 calc R . .
N513 N 0.25962(10) 0.32393(8) 0.19969(7) 0.0321(5) Uani 1 1 d . . .
C514 C 0.24895(12) 0.36952(10) 0.21139(9) 0.0309(6) Uani 1 1 d . . .
H514 H 0.2653 0.3893 0.1927 0.037 Uiso 1 1 calc R . .
N515 N 0.18381(10) 0.36102(8) 0.20987(7) 0.0329(5) Uani 1 1 d . . .
O516 O 0.31233(9) 0.28906(7) 0.23721(7) 0.0397(5) Uani 1 1 d . . .
C517 C 0.29443(12) 0.32239(11) 0.23772(10) 0.0341(7) Uani 1 1 d . . .
O518 O 0.13165(9) 0.39062(7) 0.26007(6) 0.0399(5) Uani 1 1 d . . .
C519 C 0.17944(13) 0.38690(10) 0.25194(9) 0.0318(6) Uani 1 1 d . . .
N520 N 0.30640(10) 0.36467(8) 0.27576(7) 0.0346(5) Uani 1 1 d . . .
C521 C 0.28555(13) 0.39957(10) 0.26358(9) 0.0323(6) Uani 1 1 d . . .
H521 H 0.3224 0.4322 0.2696 0.039 Uiso 1 1 calc R . .
N522 N 0.23840(10) 0.40849(8) 0.28408(7) 0.0322(5) Uani 1 1 d . . .
C523 C 0.35493(13) 0.38142(11) 0.31831(9) 0.0395(7) Uani 1 1 d . . .
H52A H 0.3877 0.4158 0.3250 0.047 Uiso 1 1 calc R . .
H52B H 0.3760 0.3581 0.3143 0.047 Uiso 1 1 calc R . .
C524 C 0.25403(14) 0.44687(10) 0.33020(9) 0.0372(7) Uani 1 1 d . . .
H52C H 0.2933 0.4770 0.3357 0.045 Uiso 1 1 calc R . .
H52D H 0.2190 0.4577 0.3315 0.045 Uiso 1 1 calc R . .
N525 N 0.33064(11) 0.38334(9) 0.35771(8) 0.0374(6) Uani 1 1 d . . .
C526 C 0.32233(13) 0.42715(11) 0.38550(9) 0.0360(7) Uani 1 1 d . . .
H526 H 0.3604 0.4598 0.3936 0.043 Uiso 1 1 calc R . .
N527 N 0.26379(11) 0.42939(8) 0.36699(7) 0.0351(5) Uani 1 1 d . . .
O528 O 0.35907(10) 0.32257(8) 0.37161(7) 0.0493(5) Uani 1 1 d . . .
C529 C 0.34248(13) 0.35699(11) 0.38349(10) 0.0404(7) Uani 1 1 d . . .
O530 O 0.16691(9) 0.41546(7) 0.38172(6) 0.0382(5) Uani 1 1 d . . .
C531 C 0.22013(14) 0.41619(10) 0.38976(9) 0.0346(7) Uani 1 1 d . . .
N532 N 0.33149(11) 0.37560(10) 0.42493(8) 0.0428(6) Uani 1 1 d . . .
C533 C 0.31350(13) 0.41662(11) 0.42904(10) 0.0397(7) Uani 1 1 d . . .
H533 H 0.3405 0.4473 0.4583 0.048 Uiso 1 1 calc R . .
N534 N 0.24505(10) 0.40221(8) 0.42265(7) 0.0345(5) Uani 1 1 d . . .
C535 C 0.35043(14) 0.36357(13) 0.46366(11) 0.0501(8) Uani 1 1 d . . .
H53A H 0.3740 0.3955 0.4919 0.060 Uiso 1 1 calc R . .
H53B H 0.3798 0.3474 0.4576 0.060 Uiso 1 1 calc R . .
C536 C 0.21629(14) 0.39779(11) 0.45949(9) 0.0380(7) Uani 1 1 d . . .
H53C H 0.2446 0.4268 0.4891 0.046 Uiso 1 1 calc R . .
H53D H 0.1750 0.4000 0.4524 0.046 Uiso 1 1 calc R . .
N537 N 0.29669(11) 0.32984(10) 0.47210(8) 0.0430(6) Uani 1 1 d . . .
C538 C 0.25598(13) 0.34720(11) 0.49534(9) 0.0381(7) Uani 1 1 d . . .
H538 H 0.2813 0.3797 0.5234 0.046 Uiso 1 1 calc R . .
N539 N 0.20557(10) 0.35060(8) 0.46520(7) 0.0350(5) Uani 1 1 d . . .
O540 O 0.31882(11) 0.25946(9) 0.45227(9) 0.0637(7) Uani 1 1 d . . .
C541 C 0.28877(14) 0.28229(12) 0.46903(10) 0.0437(8) Uani 1 1 d . . .
O542 O 0.09521(9) 0.31826(7) 0.44685(6) 0.0383(5) Uani 1 1 d . C .
C543 C 0.14630(14) 0.31934(10) 0.46470(9) 0.0346(7) Uani 1 1 d . . .
N544 N 0.24218(11) 0.26478(9) 0.48816(8) 0.0415(6) Uani 1 1 d . . .
C545 C 0.21994(13) 0.30302(11) 0.50844(9) 0.0382(7) Uani 1 1 d . . .
H545 H 0.2300 0.3139 0.5429 0.046 Uiso 1 1 calc R . .
N546 N 0.15353(10) 0.28891(8) 0.48688(7) 0.0341(5) Uani 1 1 d . . .
C547 C 0.23212(14) 0.22132(11) 0.50012(11) 0.0468(8) Uani 1 1 d . . .
H54A H 0.2634 0.2080 0.4917 0.056 Uiso 1 1 calc R . .
H54B H 0.2406 0.2327 0.5341 0.056 Uiso 1 1 calc R . .
C548 C 0.10342(13) 0.26011(10) 0.50192(9) 0.0353(7) Uani 1 1 d . . .
H54C H 0.1191 0.2712 0.5360 0.042 Uiso 1 1 calc R . .
H54D H 0.0666 0.2682 0.4952 0.042 Uiso 1 1 calc R . .
N549 N 0.16900(11) 0.18078(9) 0.47775(8) 0.0424(6) Uani 1 1 d . . .
C550 C 0.11631(14) 0.17952(11) 0.49583(11) 0.0432(7) Uani 1 1 d . . .
H550 H 0.1292 0.1911 0.5304 0.052 Uiso 1 1 calc R . .
N551 N 0.08191(10) 0.20572(9) 0.48027(8) 0.0370(6) Uani 1 1 d . . .
O552 O 0.19484(11) 0.12398(9) 0.42585(9) 0.0685(7) Uani 1 1 d . . .
C553 C 0.15689(16) 0.13377(13) 0.44595(13) 0.0565(9) Uani 1 1 d . . .
O554 O -0.01871(9) 0.18518(7) 0.43575(6) 0.0412(5) Uani 1 1 d . C .
C555 C 0.02044(14) 0.17290(12) 0.45327(10) 0.0385(7) Uani 1 1 d . . .
N556 N 0.09761(14) 0.10109(11) 0.43960(12) 0.0832(11) Uani 1 1 d . . .
H556 H 0.0790 0.0697 0.4184 0.100 Uiso 1 1 calc R . .
C557 C 0.06726(15) 0.12243(12) 0.47091(12) 0.0527(9) Uani 1 1 d . . .
H557 H 0.0598 0.1058 0.4933 0.063 Uiso 1 1 calc R . .
N558 N 0.01072(11) 0.12530(9) 0.44907(8) 0.0444(6) Uani 1 1 d . . .
H558 H -0.0264 0.0987 0.4345 0.053 Uiso 1 1 calc R . .
N601 N 0.02551(10) 0.09510(8) 0.09919(7) 0.0312(5) Uani 1 1 d . . .
C602 C 0.04455(12) 0.08469(10) 0.13890(9) 0.0327(6) Uani 1 1 d . . .
H602 H 0.0742 0.0679 0.1351 0.039 Uiso 1 1 calc R . .
N603 N 0.06887(11) 0.12813(9) 0.18248(7) 0.0386(6) Uani 1 1 d . . .
H603 H 0.1043 0.1556 0.1898 0.046 Uiso 1 1 calc R . .
O604 O -0.06754(8) 0.07691(7) 0.04627(6) 0.0340(4) Uani 1 1 d . . .
C605 C -0.03904(13) 0.07453(9) 0.08078(9) 0.0299(6) Uani 1 1 d . . .
O606 O 0.04160(9) 0.15393(7) 0.24959(6) 0.0438(5) Uani 1 1 d . . .
C607 C 0.03258(13) 0.12299(11) 0.21099(10) 0.0342(7) Uani 1 1 d . . .
N608 N -0.06671(10) 0.04947(8) 0.10641(7) 0.0288(5) Uani 1 1 d . . .
C609 C -0.01982(12) 0.04964(10) 0.14217(9) 0.0308(6) Uani 1 1 d . . .
H609 H -0.0231 0.0146 0.1359 0.037 Uiso 1 1 calc R . .
N610 N -0.01775(10) 0.07513(8) 0.18923(7) 0.0317(5) Uani 1 1 d . . .
C611 C -0.13420(12) 0.01782(10) 0.09208(9) 0.0319(6) Uani 1 1 d . . .
H61A H -0.1404 -0.0155 0.0931 0.038 Uiso 1 1 calc R . .
H61B H -0.1523 0.0116 0.0594 0.038 Uiso 1 1 calc R . .
C612 C -0.06396(12) 0.05625(10) 0.21128(9) 0.0343(7) Uani 1 1 d . . .
H61C H -0.0431 0.0719 0.2452 0.041 Uiso 1 1 calc R . .
H61D H -0.0780 0.0190 0.2009 0.041 Uiso 1 1 calc R . .
N613 N -0.17009(10) 0.03786(8) 0.11920(7) 0.0275(5) Uani 1 1 d . . .
C614 C -0.17506(12) 0.03220(10) 0.16208(8) 0.0286(6) Uani 1 1 d . . .
H614 H -0.1886 -0.0041 0.1582 0.034 Uiso 1 1 calc R . .
N615 N -0.11967(10) 0.06600(8) 0.20198(7) 0.0283(5) Uani 1 1 d . . .
O616 O -0.21732(8) 0.06358(6) 0.06789(6) 0.0321(4) Uani 1 1 d . . .
C617 C -0.20955(12) 0.05741(9) 0.10435(9) 0.0278(6) Uani 1 1 d . . .
O618 O -0.09798(9) 0.12579(7) 0.27540(6) 0.0364(4) Uani 1 1 d . . .
C619 C -0.13346(13) 0.09729(10) 0.23601(9) 0.0312(6) Uani 1 1 d . . .
N620 N -0.23996(10) 0.06849(8) 0.13717(7) 0.0279(5) Uani 1 1 d . . .
C621 C -0.22603(12) 0.05101(9) 0.17331(8) 0.0286(6) Uani 1 1 d . . .
H621 H -0.2650 0.0231 0.1728 0.034 Uiso 1 1 calc R . .
N622 N -0.19426(10) 0.09154(8) 0.21910(7) 0.0281(5) Uani 1 1 d . . .
C623 C -0.29805(12) 0.07473(10) 0.12768(9) 0.0315(6) Uani 1 1 d . . .
H62A H -0.3332 0.0459 0.1290 0.038 Uiso 1 1 calc R . .
H62B H -0.3087 0.0732 0.0957 0.038 Uiso 1 1 calc R . .
C624 C -0.22984(13) 0.10562(10) 0.25013(9) 0.0319(6) Uani 1 1 d . . .
H62C H -0.2667 0.0745 0.2461 0.038 Uiso 1 1 calc R . .
H62D H -0.2021 0.1208 0.2826 0.038 Uiso 1 1 calc R . .
N625 N -0.29460(10) 0.12250(8) 0.15988(7) 0.0306(5) Uani 1 1 d . . .
C626 C -0.30707(12) 0.12782(10) 0.20464(9) 0.0321(6) Uani 1 1 d . . .
H626 H -0.3449 0.0974 0.2017 0.038 Uiso 1 1 calc R . .
N627 N -0.25299(10) 0.14139(8) 0.24258(7) 0.0306(5) Uani 1 1 d . . .
O628 O -0.31862(9) 0.15155(7) 0.10305(6) 0.0376(5) Uani 1 1 d . . .
C629 C -0.31538(12) 0.15153(10) 0.14198(10) 0.0313(6) Uani 1 1 d . . .
O630 O -0.17501(9) 0.21495(7) 0.30202(6) 0.0386(5) Uani 1 1 d . . .
C631 C -0.22375(13) 0.19260(10) 0.26912(9) 0.0315(6) Uani 1 1 d . . .
N632 N -0.33097(10) 0.18218(8) 0.17513(7) 0.0322(5) Uani 1 1 d . . .
C633 C -0.31908(12) 0.17606(10) 0.21808(9) 0.0335(6) Uani 1 1 d . . .
H633 H -0.3558 0.1722 0.2311 0.040 Uiso 1 1 calc R . .
N634 N -0.25806(10) 0.21494(8) 0.25267(7) 0.0323(5) Uani 1 1 d . . .
C635 C -0.35744(12) 0.21562(10) 0.16598(10) 0.0358(7) Uani 1 1 d . . .
H63A H -0.3785 0.2021 0.1322 0.043 Uiso 1 1 calc R . .
H63B H -0.3905 0.2155 0.1818 0.043 Uiso 1 1 calc R . .
C636 C -0.24875(13) 0.26630(10) 0.28099(9) 0.0351(7) Uani 1 1 d . . .
H63C H -0.2878 0.2643 0.2901 0.042 Uiso 1 1 calc R . .
H63D H -0.2131 0.2804 0.3097 0.042 Uiso 1 1 calc R . .
N637 N -0.31065(10) 0.26731(8) 0.18106(7) 0.0336(5) Uani 1 1 d . . .
C638 C -0.28658(12) 0.30378(10) 0.22828(9) 0.0330(6) Uani 1 1 d . . .
H638 H -0.3218 0.3027 0.2426 0.040 Uiso 1 1 calc R . .
N639 N -0.23491(10) 0.30082(8) 0.25755(7) 0.0320(5) Uani 1 1 d . . .
O640 O -0.31296(9) 0.26783(7) 0.10814(6) 0.0438(5) Uani 1 1 d . . .
C641 C -0.29553(13) 0.28964(11) 0.15071(10) 0.0348(7) Uani 1 1 d . . .
O642 O -0.13248(9) 0.35773(7) 0.30679(6) 0.0379(5) Uani 1 1 d . B .
C643 C -0.18137(13) 0.34685(10) 0.27695(9) 0.0324(6) Uani 1 1 d . . .
N644 N -0.25691(10) 0.34029(8) 0.17591(7) 0.0326(5) Uani 1 1 d . . .
C645 C -0.25440(12) 0.35513(10) 0.22431(9) 0.0331(6) Uani 1 1 d . . .
H645 H -0.2776 0.3768 0.2329 0.040 Uiso 1 1 calc R . .
N646 N -0.19101(10) 0.37781(8) 0.25636(7) 0.0313(5) Uani 1 1 d . . .
C647 C -0.24714(13) 0.37649(11) 0.15437(10) 0.0384(7) Uani 1 1 d . . .
H64A H -0.2692 0.3576 0.1206 0.046 Uiso 1 1 calc R . .
H64B H -0.2672 0.3992 0.1669 0.046 Uiso 1 1 calc R . .
C648 C -0.14846(13) 0.43120(10) 0.27210(9) 0.0341(7) Uani 1 1 d . . .
H64C H -0.1737 0.4513 0.2775 0.041 Uiso 1 1 calc R . .
H64D H -0.1172 0.4418 0.3022 0.041 Uiso 1 1 calc R . .
N649 N -0.18146(11) 0.40729(8) 0.16107(8) 0.0364(6) Uani 1 1 d . . .
C650 C -0.14190(13) 0.45276(10) 0.20206(9) 0.0343(7) Uani 1 1 d . . .
H650 H -0.1642 0.4750 0.2114 0.041 Uiso 1 1 calc R . .
N651 N -0.11417(10) 0.44359(8) 0.24060(7) 0.0324(5) Uani 1 1 d . . .
O652 O -0.17457(9) 0.36352(8) 0.08964(7) 0.0463(5) Uani 1 1 d . . .
C653 C -0.15185(14) 0.40017(12) 0.12728(10) 0.0380(7) Uani 1 1 d . . .
O654 O -0.01293(9) 0.46536(7) 0.28566(6) 0.0372(5) Uani 1 1 d . B .
C655 C -0.04849(13) 0.46605(10) 0.25308(10) 0.0327(6) Uani 1 1 d . . .
N656 N -0.09342(11) 0.43993(10) 0.14296(8) 0.0426(6) Uani 1 1 d . . .
H656 H -0.0649 0.4420 0.1278 0.051 Uiso 1 1 calc R . .
C657 C -0.08322(13) 0.47868(11) 0.18751(10) 0.0380(7) Uani 1 1 d . . .
H657 H -0.0812 0.5109 0.1849 0.046 Uiso 1 1 calc R . .
N658 N -0.03025(11) 0.48791(8) 0.22398(8) 0.0371(6) Uani 1 1 d . . .
H658 H 0.0099 0.5060 0.2269 0.045 Uiso 1 1 calc R . .
C78 C 0.02048(14) 0.29875(11) 0.32103(9) 0.0415(7) Uani 1 1 d . . .
H78A H 0.0462 0.3361 0.3334 0.050 Uiso 1 1 calc R . .
H78B H -0.0052 0.2916 0.3420 0.050 Uiso 1 1 calc R . .
N701 N -0.02211(11) 0.28187(8) 0.27518(8) 0.0360(6) Uani 1 1 d . . .
C702 C -0.07053(13) 0.22973(10) 0.24971(10) 0.0378(7) Uani 1 1 d . . .
H702 H -0.0923 0.2157 0.2703 0.045 Uiso 1 1 calc R . .
N703 N -0.04891(11) 0.19594(8) 0.22191(8) 0.0416(6) Uani 1 1 d . . .
H703 H -0.0207 0.1868 0.2336 0.050 Uiso 1 1 calc R . .
O704 O -0.00580(8) 0.36191(6) 0.27857(6) 0.0342(4) Uani 1 1 d . B .
C705 C -0.03549(13) 0.31515(10) 0.26009(9) 0.0315(6) Uani 1 1 d . . .
O706 O -0.06827(9) 0.14884(7) 0.14431(7) 0.0471(5) Uani 1 1 d . . .
C707 C -0.07618(14) 0.17939(10) 0.17575(11) 0.0402(7) Uani 1 1 d . . .
N708 N -0.08831(10) 0.28849(8) 0.22235(7) 0.0327(5) Uani 1 1 d . . .
C709 C -0.11725(13) 0.23478(10) 0.21272(9) 0.0351(7) Uani 1 1 d . . .
H709 H -0.1610 0.2240 0.2164 0.042 Uiso 1 1 calc R . .
N710 N -0.11716(11) 0.20117(8) 0.16956(8) 0.0361(6) Uani 1 1 d . . .
C711 C -0.11498(13) 0.31275(10) 0.19811(9) 0.0336(7) Uani 1 1 d . . .
H71A H -0.0985 0.3492 0.2187 0.040 Uiso 1 1 calc R . .
H71B H -0.1619 0.2973 0.1920 0.040 Uiso 1 1 calc R . .
C712 C -0.15945(13) 0.18776(10) 0.12498(10) 0.0397(7) Uani 1 1 d . . .
H71C H -0.2004 0.1877 0.1291 0.048 Uiso 1 1 calc R . .
H71D H -0.1683 0.1526 0.1046 0.048 Uiso 1 1 calc R . .
N713 N -0.10176(10) 0.30951(8) 0.15478(7) 0.0298(5) Uani 1 1 d . . .
C714 C -0.14103(12) 0.26886(10) 0.11038(9) 0.0346(7) Uani 1 1 d . . .
H714 H -0.1866 0.2635 0.1044 0.042 Uiso 1 1 calc R . .
N715 N -0.13566(11) 0.22109(8) 0.10170(8) 0.0367(6) Uani 1 1 d . . .
O716 O -0.00757(8) 0.38243(7) 0.18373(6) 0.0332(4) Uani 1 1 d . . .
C717 C -0.04942(12) 0.34451(10) 0.15135(9) 0.0293(6) Uani 1 1 d . . .
O718 O -0.11361(9) 0.16589(7) 0.04569(6) 0.0408(5) Uani 1 1 d . . .
C719 C -0.11659(12) 0.20637(11) 0.06329(9) 0.0334(7) Uani 1 1 d . . .
N720 N -0.05244(10) 0.33113(8) 0.10534(7) 0.0300(5) Uani 1 1 d . . .
C721 C -0.11152(12) 0.28730(10) 0.07547(9) 0.0327(6) Uani 1 1 d . . .
H721 H -0.1400 0.2967 0.0567 0.039 Uiso 1 1 calc R . .
N722 N -0.10365(10) 0.24386(8) 0.04691(7) 0.0322(5) Uani 1 1 d . . .
C723 C -0.01753(13) 0.36864(10) 0.08965(9) 0.0334(6) Uani 1 1 d . . .
H72A H 0.0051 0.4020 0.1164 0.040 Uiso 1 1 calc R . .
H72B H -0.0481 0.3717 0.0668 0.040 Uiso 1 1 calc R . .
C724 C -0.08457(13) 0.23956(11) 0.00547(9) 0.0365(7) Uani 1 1 d . . .
H72C H -0.1087 0.2513 -0.0134 0.044 Uiso 1 1 calc R . .
H72D H -0.0965 0.2032 -0.0130 0.044 Uiso 1 1 calc R . .
N725 N 0.02856(10) 0.35691(8) 0.06864(7) 0.0333(5) Uani 1 1 d . . .
C726 C 0.01045(13) 0.32128(10) 0.02088(9) 0.0333(6) Uani 1 1 d . . .
H726 H -0.0173 0.3285 -0.0007 0.040 Uiso 1 1 calc R . .
N727 N -0.01708(10) 0.26822(8) 0.01375(7) 0.0330(5) Uani 1 1 d . . .
O728 O 0.11938(9) 0.42741(7) 0.12132(6) 0.0384(5) Uani 1 1 d . . .
C729 C 0.09163(13) 0.38966(11) 0.08431(10) 0.0334(6) Uani 1 1 d . . .
O730 O 0.00884(9) 0.19984(7) -0.00998(6) 0.0403(5) Uani 1 1 d . . .
C731 C 0.02216(13) 0.24519(12) 0.00199(9) 0.0345(7) Uani 1 1 d . . .
N732 N 0.12022(11) 0.37371(9) 0.05236(8) 0.0374(6) Uani 1 1 d . . .
C733 C 0.07495(13) 0.33008(11) 0.01136(9) 0.0370(7) Uani 1 1 d . . .
H733 H 0.0759 0.3369 -0.0174 0.044 Uiso 1 1 calc R . .
N734 N 0.07951(10) 0.28237(9) 0.00629(7) 0.0354(6) Uani 1 1 d . . .
C735 C 0.18363(13) 0.40484(11) 0.05402(11) 0.0403(7) Uani 1 1 d . . .
H73A H 0.1822 0.4079 0.0239 0.048 Uiso 1 1 calc R . .
H73B H 0.1983 0.4394 0.0782 0.048 Uiso 1 1 calc R . .
C736 C 0.12633(13) 0.26945(12) -0.01303(9) 0.0412(7) Uani 1 1 d . . .
H73C H 0.1296 0.2799 -0.0393 0.049 Uiso 1 1 calc R . .
H73D H 0.1116 0.2320 -0.0252 0.049 Uiso 1 1 calc R . .
N737 N 0.22894(11) 0.38506(8) 0.06372(8) 0.0370(6) Uani 1 1 d . . .
C738 C 0.23457(13) 0.34434(11) 0.02931(10) 0.0365(7) Uani 1 1 d . . .
H738 H 0.2342 0.3495 -0.0003 0.044 Uiso 1 1 calc R . .
N739 N 0.18924(10) 0.29382(8) 0.02098(7) 0.0353(5) Uani 1 1 d . . .
O740 O 0.28553(9) 0.44518(7) 0.13828(7) 0.0495(5) Uani 1 1 d . . .
C741 C 0.27799(14) 0.40841(11) 0.10398(11) 0.0405(7) Uani 1 1 d . . .
O742 O 0.19427(9) 0.21897(7) 0.01919(6) 0.0414(5) Uani 1 1 d . . .
C743 C 0.21993(13) 0.26459(11) 0.02848(9) 0.0337(7) Uani 1 1 d . . .
N744 N 0.31702(11) 0.38414(9) 0.09998(8) 0.0404(6) Uani 1 1 d . . .
C745 C 0.29934(13) 0.34709(10) 0.05253(9) 0.0363(7) Uani 1 1 d . . .
H745 H 0.3318 0.3581 0.0366 0.044 Uiso 1 1 calc R . .
N746 N 0.28373(10) 0.29584(8) 0.04897(7) 0.0332(5) Uani 1 1 d . . .
C747 C 0.38174(14) 0.40774(11) 0.13100(11) 0.0456(8) Uani 1 1 d . . .
H74A H 0.4121 0.4165 0.1134 0.055 Uiso 1 1 calc R . .
H74B H 0.3884 0.4399 0.1558 0.055 Uiso 1 1 calc R . .
C748 C 0.33192(13) 0.27672(11) 0.05238(9) 0.0368(7) Uani 1 1 d . . .
H74C H 0.3113 0.2393 0.0350 0.044 Uiso 1 1 calc R . .
H74D H 0.3633 0.2913 0.0374 0.044 Uiso 1 1 calc R . .
N749 N 0.39584(11) 0.37582(9) 0.15211(8) 0.0396(6) Uani 1 1 d . . .
C750 C 0.41717(13) 0.33790(10) 0.13021(9) 0.0370(7) Uani 1 1 d . . .
H750 H 0.4493 0.3505 0.1146 0.044 Uiso 1 1 calc R . .
N751 N 0.36530(10) 0.28861(8) 0.09954(7) 0.0332(5) Uani 1 1 d . . .
O752 O 0.39456(9) 0.41913(7) 0.22553(7) 0.0497(5) Uani 1 1 d . . .
C753 C 0.40737(12) 0.38759(11) 0.19877(10) 0.0397(7) Uani 1 1 d . . .
O754 O 0.32627(9) 0.20626(7) 0.09443(6) 0.0418(5) Uani 1 1 d . . .
C755 C 0.36354(13) 0.25175(11) 0.11528(10) 0.0344(7) Uani 1 1 d . . .
N756 N 0.43520(11) 0.35933(9) 0.20992(8) 0.0453(6) Uani 1 1 d . . .
H756 H 0.4458 0.3604 0.2381 0.054 Uiso 1 1 calc R . .
C757 C 0.44588(13) 0.32730(11) 0.17102(9) 0.0387(7) Uani 1 1 d . . .
H757 H 0.4924 0.3361 0.1758 0.046 Uiso 1 1 calc R . .
N758 N 0.40869(11) 0.27318(9) 0.15684(8) 0.0426(6) Uani 1 1 d . . .
H758 H 0.4148 0.2561 0.1735 0.051 Uiso 1 1 calc R . .
N801 N 0.06285(11) 0.27422(9) 0.32105(8) 0.0371(6) Uani 1 1 d . . .
C802 C 0.12456(14) 0.29361(11) 0.31378(9) 0.0431(8) Uani 1 1 d . . .
H802 H 0.1455 0.3317 0.3275 0.052 Uiso 1 1 calc R . .
N803 N 0.12550(12) 0.27291(9) 0.26623(8) 0.0479(7) Uani 1 1 d . . .
H803 H 0.1048 0.2771 0.2433 0.058 Uiso 1 1 calc R . .
O804 O 0.01291(8) 0.22259(7) 0.35599(6) 0.0323(4) Uani 1 1 d . C .
C805 C 0.05876(13) 0.24250(10) 0.34374(9) 0.0328(6) Uani 1 1 d . . .
O806 O 0.17223(10) 0.22653(8) 0.22472(7) 0.0581(6) Uani 1 1 d . . .
C807 C 0.16140(15) 0.24662(11) 0.26097(11) 0.0461(5) Uani 1 1 d . . .
N808 N 0.11502(10) 0.23840(8) 0.35171(7) 0.0356(6) Uani 1 1 d . . .
C809 C 0.16294(13) 0.27162(11) 0.33822(10) 0.0398(7) Uani 1 1 d . . .
H809 H 0.1989 0.2992 0.3659 0.048 Uiso 1 1 calc R . .
N810 N 0.18624(12) 0.24699(9) 0.30294(8) 0.0461(5) Uani 1 1 d . . .
C811 C 0.12640(13) 0.20894(11) 0.37662(9) 0.0378(7) Uani 1 1 d . . .
H81A H 0.0951 0.2035 0.3942 0.045 Uiso 1 1 calc R . .
H81B H 0.1695 0.2291 0.3995 0.045 Uiso 1 1 calc R . .
C812 C 0.22664(14) 0.22191(11) 0.30940(11) 0.0515(9) Uani 1 1 d . . .
H81C H 0.2551 0.2400 0.3418 0.062 Uiso 1 1 calc R . .
H81D H 0.2540 0.2251 0.2888 0.062 Uiso 1 1 calc R . .
N813 N 0.12230(10) 0.16001(9) 0.34849(7) 0.0360(6) Uani 1 1 d . . .
C814 C 0.17531(13) 0.15191(11) 0.33624(10) 0.0423(7) Uani 1 1 d . . .
H814 H 0.2129 0.1662 0.3642 0.051 Uiso 1 1 calc R . .
N815 N 0.19314(11) 0.16850(9) 0.30025(8) 0.0467(7) Uani 1 1 d . . .
O816 O 0.01797(9) 0.11146(7) 0.34254(6) 0.0410(5) Uani 1 1 d . . .
C817 C 0.06896(14) 0.11561(11) 0.33521(9) 0.0384(7) Uani 1 1 d . . .
O818 O 0.20229(9) 0.13320(7) 0.22741(7) 0.0449(5) Uani 1 1 d . . .
C819 C 0.18501(13) 0.12910(11) 0.26116(10) 0.0406(7) Uani 1 1 d . . .
N820 N 0.08272(11) 0.07591(9) 0.31266(8) 0.0421(6) Uani 1 1 d . . .
C821 C 0.14838(13) 0.09330(11) 0.31232(10) 0.0401(7) Uani 1 1 d . . .
H821 H 0.1723 0.0795 0.3294 0.048 Uiso 1 1 calc R . .
N822 N 0.15610(10) 0.08483(9) 0.26659(8) 0.0370(6) Uani 1 1 d . . .
C823 C 0.04538(14) 0.02516(11) 0.30774(9) 0.0427(7) Uani 1 1 d . . .
H82A H 0.0128 0.0256 0.3240 0.051 Uiso 1 1 calc R . .
H82B H 0.0735 0.0133 0.3230 0.051 Uiso 1 1 calc R . .
C824 C 0.15017(12) 0.03584(10) 0.23579(9) 0.0370(7) Uani 1 1 d . . .
H82C H 0.1725 0.0410 0.2126 0.044 Uiso 1 1 calc R . .
H82D H 0.1716 0.0221 0.2541 0.044 Uiso 1 1 calc R . .
N825 N 0.01346(10) -0.01097(8) 0.25961(7) 0.0351(5) Uani 1 1 d . . .
C826 C 0.04714(12) -0.03324(10) 0.23161(9) 0.0328(6) Uani 1 1 d . . .
H826 H 0.0730 -0.0458 0.2487 0.039 Uiso 1 1 calc R . .
N827 N 0.08474(10) -0.00119(8) 0.21172(7) 0.0338(5) Uani 1 1 d . . .
O828 O -0.09136(9) -0.03292(7) 0.26094(6) 0.0415(5) Uani 1 1 d . . .
C829 C -0.05100(13) -0.03955(10) 0.24256(10) 0.0337(7) Uani 1 1 d . . .
O830 O 0.08530(8) -0.00424(7) 0.13841(6) 0.0355(4) Uani 1 1 d . A .
C831 C 0.06027(12) -0.02093(10) 0.16434(9) 0.0307(6) Uani 1 1 d . . .
N832 N -0.06420(10) -0.07721(8) 0.20080(7) 0.0331(5) Uani 1 1 d . . .
C833 C -0.00744(12) -0.07755(10) 0.18905(9) 0.0328(6) Uani 1 1 d . . .
H833 H -0.0052 -0.1108 0.1840 0.039 Uiso 1 1 calc R . .
N834 N 0.00243(10) -0.06234(8) 0.15083(7) 0.0311(5) Uani 1 1 d . . .
C835 C -0.12754(12) -0.11826(10) 0.17546(9) 0.0356(7) Uani 1 1 d . . .
H83A H -0.1244 -0.1512 0.1663 0.043 Uiso 1 1 calc R . .
H83B H -0.1549 -0.1181 0.1962 0.043 Uiso 1 1 calc R . .
C836 C -0.02834(12) -0.09717(10) 0.10223(9) 0.0337(7) Uani 1 1 d . . .
H83C H -0.0010 -0.0854 0.0836 0.040 Uiso 1 1 calc R . .
H83D H -0.0318 -0.1314 0.0989 0.040 Uiso 1 1 calc R . .
N837 N -0.15731(10) -0.11413(8) 0.13447(7) 0.0303(5) Uani 1 1 d . . .
C838 C -0.14823(12) -0.13468(10) 0.08975(9) 0.0303(6) Uani 1 1 d . . .
H838 H -0.1502 -0.1696 0.0825 0.036 Uiso 1 1 calc R . .
N839 N -0.09139(10) -0.10122(8) 0.08367(7) 0.0310(5) Uani 1 1 d . . .
O840 O -0.23180(9) -0.09124(7) 0.16258(6) 0.0373(5) Uani 1 1 d . . .
C841 C -0.21036(12) -0.10499(10) 0.13083(9) 0.0313(6) Uani 1 1 d . . .
O842 O -0.06799(8) -0.06245(7) 0.03282(6) 0.0371(5) Uani 1 1 d . . .
C843 C -0.10635(12) -0.08717(10) 0.04786(9) 0.0286(6) Uani 1 1 d . . .
N844 N -0.23479(10) -0.11251(8) 0.08553(7) 0.0292(5) Uani 1 1 d . . .
C845 C -0.20340(12) -0.13541(10) 0.05556(9) 0.0279(6) Uani 1 1 d . . .
H845 H -0.2331 -0.1708 0.0330 0.033 Uiso 1 1 calc R . .
N846 N -0.17121(9) -0.10459(8) 0.03257(7) 0.0271(5) Uani 1 1 d . . .
C847 C -0.30128(12) -0.12358(10) 0.06749(9) 0.0327(6) Uani 1 1 d . . .
H84A H -0.3249 -0.1600 0.0461 0.039 Uiso 1 1 calc R . .
H84B H -0.3197 -0.1180 0.0936 0.039 Uiso 1 1 calc R . .
C848 C -0.20385(12) -0.10715(10) -0.01160(9) 0.0312(6) Uani 1 1 d . . .
H84C H -0.1715 -0.0922 -0.0257 0.037 Uiso 1 1 calc R . .
H84D H -0.2298 -0.1434 -0.0327 0.037 Uiso 1 1 calc R . .
N849 N -0.31059(10) -0.09279(8) 0.04310(7) 0.0322(5) Uani 1 1 d . . .
C850 C -0.30892(12) -0.10314(10) -0.00427(9) 0.0318(6) Uani 1 1 d . . .
H850 H -0.3322 -0.1403 -0.0246 0.038 Uiso 1 1 calc R . .
N851 N -0.24521(10) -0.08105(8) -0.00828(7) 0.0303(5) Uani 1 1 d . . .
O852 O -0.34813(8) -0.04740(7) 0.09542(7) 0.0381(5) Uani 1 1 d . . .
C853 C -0.33895(12) -0.06115(10) 0.05740(10) 0.0325(6) Uani 1 1 d . . .
O854 O -0.18781(8) -0.01588(7) -0.02818(6) 0.0345(4) Uani 1 1 d . . .
C855 C -0.23733(13) -0.04217(10) -0.02274(9) 0.0308(6) Uani 1 1 d . . .
N856 N -0.35575(11) -0.04802(9) 0.02236(8) 0.0396(6) Uani 1 1 d . . .
H856 H -0.3737 -0.0269 0.0245 0.048 Uiso 1 1 calc R . .
C857 C -0.34166(13) -0.07166(10) -0.01902(10) 0.0346(7) Uani 1 1 d . . .
H857 H -0.3810 -0.0936 -0.0462 0.042 Uiso 1 1 calc R . .
N858 N -0.29244(10) -0.03736(8) -0.02986(8) 0.0350(5) Uani 1 1 d . . .
H858 H -0.2978 -0.0151 -0.0403 0.042 Uiso 1 1 calc R . .
Na1 Na -0.05901(5) 0.14253(4) 0.35078(3) 0.0353(2) Uani 1 1 d . C .
O1W O -0.11874(8) 0.19227(7) 0.37114(6) 0.0378(5) Uani 1 1 d . C .
O2W O -0.14423(9) 0.06213(7) 0.33418(6) 0.0400(5) Uani 1 1 d . . .
Na2 Na 0.26565(5) 0.20048(4) 0.20687(4) 0.0469(3) Uani 1 1 d . . .
O3W O 0.31407(10) 0.15973(9) 0.15481(9) 0.0645(7) Uani 1 1 d . . .
O4W O 0.35276(15) 0.21237(15) 0.26982(13) 0.0893(12) Uani 0.75 1 d P . .
Na3 Na 0.14225(5) -0.00351(4) 0.08547(4) 0.0387(3) Uani 1 1 d . . .
O5W O 0.05746(9) 0.00154(7) 0.04019(6) 0.0443(5) Uani 1 1 d . A .
O6W O 0.10565(11) -0.09438(8) 0.04512(7) 0.0630(7) Uani 1 1 d . . .
O7W O 0.1954(5) 0.0821(4) 0.1336(3) 0.0462(13) Uani 0.512(9) 1 d P A 1
O8W O 0.2109(5) 0.0730(4) 0.1431(3) 0.0462(13) Uani 0.488(9) 1 d P A 2
Na4 Na 0.05897(5) 0.42360(4) 0.25904(3) 0.0326(2) Uani 1 1 d . B .
O9W O 0.12945(10) 0.49373(7) 0.24882(7) 0.0515(6) Uani 1 1 d . . .
O10W O 0.09773(9) 0.46057(7) 0.34385(6) 0.0426(5) Uani 1 1 d . B .
Na5 Na -0.01517(5) 0.42438(4) 0.33852(4) 0.0442(3) Uani 1 1 d . . .
O11W O -0.03765(18) 0.48941(13) 0.38636(10) 0.0852(11) Uani 0.75 1 d P B .
O12W O 0.0315(4) 0.4101(3) 0.4039(2) 0.0887(19) Uani 0.608(8) 1 d P B 1
O13W O -0.0070(6) 0.4092(4) 0.4051(4) 0.0887(19) Uani 0.392(8) 1 d P B 2
Na6 Na -0.16024(5) 0.07936(4) 0.01310(3) 0.0334(2) Uani 1 1 d . . .
O14W O -0.26183(11) 0.06202(9) -0.03444(10) 0.0794(8) Uani 1 1 d . . .
Na7 Na -0.01739(5) 0.25949(4) 0.42105(4) 0.0408(3) Uani 1 1 d . . .
O15W O -0.0406(4) 0.2894(4) 0.4901(2) 0.0679(17) Uani 0.636(13) 1 d P C 1
O16W O -0.0420(7) 0.2709(6) 0.4967(5) 0.0679(17) Uani 0.364(13) 1 d P C 2
O17W O -0.0633(6) 0.3085(4) 0.3941(4) 0.084(2) Uani 0.635(16) 1 d P C 1
O18W O -0.0434(10) 0.3243(7) 0.4173(6) 0.084(2) Uani 0.365(16) 1 d P C 2
Na8 Na 0.41766(5) 0.13637(4) 0.83988(4) 0.0386(3) Uani 1 1 d . F .
O19W O 0.36198(8) 0.18918(7) 0.85944(6) 0.0409(5) Uani 1 1 d . F .
O20W O 0.34908(9) 0.04568(8) 0.81163(8) 0.0524(6) Uani 1 1 d . . .
Na9 Na 0.36996(6) 0.01125(4) 0.41113(4) 0.0468(3) Uani 1 1 d . . .
O21W O 0.44898(10) 0.00089(8) 0.45758(7) 0.0501(5) Uani 1 1 d . D .
O22W O 0.41791(11) 0.10043(8) 0.45808(7) 0.0626(6) Uani 1 1 d . D .
O23W O 0.2976(5) -0.0626(4) 0.3529(3) 0.0556(19) Uani 0.623(17) 1 d P D 1
O24W O 0.3115(8) -0.0727(6) 0.3608(6) 0.0556(19) Uani 0.377(17) 1 d P D 2
Na10 Na 0.76110(6) 0.18922(4) 0.71377(4) 0.0480(3) Uani 1 1 d . . .
O25W O 0.81381(11) 0.14950(9) 0.66493(9) 0.0721(7) Uani 1 1 d . . .
O26W O 0.83646(12) 0.19515(12) 0.78116(10) 0.0728(9) Uani 0.85 1 d P . .
Na11 Na 0.49146(6) 0.42597(5) 0.83780(4) 0.0520(3) Uani 1 1 d . . .
O27W O 0.60735(10) 0.46110(7) 0.84508(7) 0.0533(6) Uani 1 1 d . E .
O28W O 0.4614(2) 0.48453(13) 0.88460(10) 0.0914(13) Uani 0.75 1 d P E .
O29W O 0.5334(4) 0.4082(2) 0.90144(16) 0.0891(18) Uani 0.708(10) 1 d PU E 1
O30W O 0.4923(9) 0.3999(5) 0.9006(4) 0.0891(18) Uani 0.292(10) 1 d PU E 2
Na12 Na 0.34952(5) 0.08553(4) 0.50856(4) 0.0436(3) Uani 1 1 d . D .
O31W O 0.25987(12) 0.06542(10) 0.44617(10) 0.0815(8) Uani 1 1 d . . .
Na13 Na 0.57074(5) 0.42626(4) 0.76038(4) 0.0374(3) Uani 1 1 d . E .
O32W O 0.63892(13) 0.47718(10) 0.72915(10) 0.0497(8) Uani 0.802(4) 1 d P E 1
O33W O 0.6517(5) 0.4962(4) 0.7637(4) 0.0497(8) Uani 0.198(4) 1 d P E 2
Na14 Na 0.46411(5) 0.25225(4) 0.91265(3) 0.0361(3) Uani 1 1 d . . .
O34W O 0.43125(11) 0.27629(9) 0.97833(7) 0.0625(7) Uani 1 1 d . F .
O35W O 0.4511(3) 0.3233(2) 0.9093(2) 0.0642(13) Uani 0.531(5) 1 d P F 1
O36W O 0.4188(4) 0.3012(3) 0.8827(2) 0.0642(13) Uani 0.469(5) 1 d P F 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N201 C12 N101 113.2(2) . .
C105 N101 C12 120.9(2) . .
C105 N101 C102 112.1(2) . .
C12 N101 C102 123.4(2) . .
N101 C102 N103 115.8(2) . .
N101 C102 C109 103.6(2) . .
N103 C102 C109 102.7(2) . .
C107 N103 C102 113.0(3) . .
C105 O104 Na14 128.65(17) . .
C105 O104 Na8 143.01(17) . .
Na14 O104 Na8 86.00(6) . .
O104 C105 N108 125.9(2) . .
O104 C105 N101 125.5(2) . .
N108 C105 N101 108.5(2) . .
C107 O106 Na10 132.0(2) . .
O106 C107 N103 126.7(3) . .
O106 C107 N110 125.1(3) . .
N103 C107 N110 108.2(3) . .
C105 N108 C111 121.7(2) . .
C105 N108 C109 112.8(2) . .
C111 N108 C109 125.0(2) . .
N110 C109 N108 115.8(2) . .
N110 C109 C102 103.3(2) . .
N108 C109 C102 102.5(2) . .
C107 N110 C112 122.8(2) . .
C107 N110 C109 112.4(2) . .
C112 N110 C109 124.7(2) . .
N113 C111 N108 115.3(2) . .
N110 C112 N115 115.3(2) . .
C117 N113 C114 113.0(2) . .
C117 N113 C111 122.9(2) . .
C114 N113 C111 123.9(2) . .
N113 C114 N115 115.4(2) . .
N113 C114 C121 103.1(2) . .
N115 C114 C121 103.5(2) . .
C119 N115 C114 112.5(2) . .
C119 N115 C112 124.5(2) . .
C114 N115 C112 122.1(2) . .
C117 O116 Na8 151.00(19) . .
O116 C117 N113 126.3(3) . .
O116 C117 N120 125.6(3) . .
N113 C117 N120 108.0(2) . .
C119 O118 Na10 136.98(18) . .
O118 C119 N115 125.9(3) . .
O118 C119 N122 125.7(3) . .
N115 C119 N122 108.4(2) . .
C117 N120 C123 121.2(2) . .
C117 N120 C121 112.1(2) . .
C123 N120 C121 122.7(2) . .
N120 C121 N122 114.4(2) . .
N120 C121 C114 103.6(2) . .
N122 C121 C114 103.1(2) . .
C119 N122 C124 124.2(2) . .
C119 N122 C121 112.3(2) . .
C124 N122 C121 121.7(2) . .
N120 C123 N125 113.8(2) . .
N122 C124 N127 114.4(2) . .
C129 N125 C126 112.5(2) . .
C129 N125 C123 122.5(2) . .
C126 N125 C123 122.2(2) . .
N125 C126 N127 114.4(2) . .
N125 C126 C133 103.3(2) . .
N127 C126 C133 103.7(2) . .
C131 N127 C124 121.5(2) . .
C131 N127 C126 111.7(2) . .
C124 N127 C126 123.0(2) . .
O128 C129 N125 126.5(3) . .
O128 C129 N132 125.6(3) . .
N125 C129 N132 107.9(2) . .
C131 O130 Na9 157.59(18) . 2_656
O130 C131 N134 126.3(3) . .
O130 C131 N127 125.1(3) . .
N134 C131 N127 108.6(2) . .
C129 N132 C133 112.6(2) . .
C129 N132 C135 122.9(2) . .
C133 N132 C135 122.7(2) . .
N132 C133 N134 115.1(2) . .
N132 C133 C126 103.2(2) . .
N134 C133 C126 103.2(2) . .
C131 N134 C133 112.1(2) . .
C131 N134 C136 121.0(2) . .
C133 N134 C136 122.8(2) . .
N132 C135 N137 113.4(2) . .
N139 C136 N134 113.4(2) . .
C141 N137 C138 111.7(2) . .
C141 N137 C135 121.1(2) . .
C138 N137 C135 122.6(2) . .
N137 C138 N139 114.3(2) . .
N137 C138 C145 103.4(2) . .
N139 C138 C145 103.4(2) . .
C143 N139 C136 122.7(2) . .
C143 N139 C138 112.3(2) . .
C136 N139 C138 122.7(2) . .
O140 C141 N144 126.1(3) . .
O140 C141 N137 124.8(3) . .
N144 C141 N137 109.0(2) . .
O142 C143 N139 126.3(3) . .
O142 C143 N146 125.4(3) . .
N139 C143 N146 108.3(2) . .
C141 N144 C147 121.5(2) . .
C141 N144 C145 111.3(2) . .
C147 N144 C145 119.9(2) . .
N146 C145 N144 114.1(2) . .
N146 C145 C138 103.6(2) . .
N144 C145 C138 103.8(2) . .
C143 N146 C145 112.0(2) . .
C143 N146 C148 122.0(2) . .
C145 N146 C148 122.3(2) . .
N149 C147 N144 113.4(2) . .
N151 C148 N146 114.1(2) . .
C153 N149 C147 122.2(2) . .
C153 N149 C150 112.8(2) . .
C147 N149 C150 122.6(2) . .
N151 C150 N149 114.0(2) . .
N151 C150 C157 103.8(2) . .
N149 C150 C157 102.5(2) . .
C155 N151 C150 111.0(2) . .
C155 N151 C148 122.2(2) . .
C150 N151 C148 122.6(2) . .
O152 C153 N156 127.2(3) . .
O152 C153 N149 125.1(3) . .
N156 C153 N149 107.7(2) . .
C155 O154 Na9 140.34(18) . .
C155 O154 Na12 111.05(17) . .
Na9 O154 Na12 86.13(6) . .
O154 C155 N158 125.9(3) . .
O154 C155 N151 125.1(3) . .
N158 C155 N151 109.0(2) . .
C153 N156 C157 113.1(2) . .
N158 C157 N156 114.3(2) . .
N158 C157 C150 103.1(2) . .
N156 C157 C150 103.5(2) . .
C155 N158 C157 113.1(2) . .
C205 N201 C12 121.3(2) . .
C205 N201 C202 112.2(2) . .
C12 N201 C202 122.6(2) . .
N203 C202 N201 114.5(2) . .
N203 C202 C209 103.2(2) . .
N201 C202 C209 103.2(2) . .
C207 N203 C202 113.2(2) . .
C205 O204 Na13 136.57(17) . .
C205 O204 Na11 132.05(17) . .
Na13 O204 Na11 90.11(6) . .
O204 C205 N201 125.6(3) . .
O204 C205 N208 125.5(3) . .
N201 C205 N208 108.8(2) . .
O206 C207 N203 126.9(3) . .
O206 C207 N210 125.0(3) . .
N203 C207 N210 108.1(3) . .
C205 N208 C211 122.4(2) . .
C205 N208 C209 112.5(2) . .
C211 N208 C209 124.9(2) . .
N210 C209 N208 115.9(2) . .
N210 C209 C202 103.3(2) . .
N208 C209 C202 103.0(2) . .
C207 N210 C212 123.2(2) . .
C207 N210 C209 112.3(2) . .
C212 N210 C209 124.1(2) . .
N208 C211 N213 114.6(2) . .
N210 C212 N215 115.0(2) . .
C217 N213 C214 112.9(2) . .
C217 N213 C211 122.3(2) . .
C214 N213 C211 124.8(2) . .
N213 C214 N215 115.1(2) . .
N213 C214 C221 103.2(2) . .
N215 C214 C221 102.9(2) . .
C219 N215 C212 122.3(2) . .
C219 N215 C214 112.6(2) . .
C212 N215 C214 124.0(2) . .
C217 O216 Na13 153.31(18) . .
O216 C217 N213 126.8(3) . .
O216 C217 N220 125.2(3) . .
N213 C217 N220 108.0(2) . .
C219 O218 Na12 151.52(19) . .
O218 C219 N222 125.3(3) . .
O218 C219 N215 126.6(3) . .
N222 C219 N215 108.0(2) . .
C217 N220 C223 120.8(2) . .
C217 N220 C221 112.0(2) . .
C223 N220 C221 122.4(2) . .
N222 C221 N220 114.9(2) . .
N222 C221 C214 103.1(2) . .
N220 C221 C214 102.9(2) . .
C219 N222 C224 122.4(2) . .
C219 N222 C221 112.5(2) . .
C224 N222 C221 125.0(2) . .
N225 C223 N220 113.1(2) . .
N227 C224 N222 115.0(2) . .
C229 N225 C223 121.9(2) . .
C229 N225 C226 112.5(2) . .
C223 N225 C226 122.1(2) . .
N227 C226 N225 114.6(2) . .
N227 C226 C233 103.2(2) . .
N225 C226 C233 103.0(2) . .
C231 N227 C224 122.6(2) . .
C231 N227 C226 112.5(2) . .
C224 N227 C226 121.9(2) . .
O228 C229 N225 126.8(3) . .
O228 C229 N232 124.8(3) . .
N225 C229 N232 108.4(3) . .
O230 C231 N227 126.4(3) . .
O230 C231 N234 125.7(3) . .
N227 C231 N234 107.9(3) . .
C229 N232 C235 122.6(3) . .
C229 N232 C233 112.1(3) . .
C235 N232 C233 122.2(3) . .
N234 C233 N232 114.9(2) . .
N234 C233 C226 103.8(2) . .
N232 C233 C226 103.2(2) . .
C231 N234 C236 120.9(2) . .
C231 N234 C233 111.3(2) . .
C236 N234 C233 121.9(2) . .
N237 C235 N232 113.4(2) . .
N234 C236 N239 113.0(2) . .
C241 N237 C235 122.5(3) . .
C241 N237 C238 112.1(3) . .
C235 N237 C238 123.0(3) . .
N237 C238 N239 113.7(2) . .
N237 C238 C245 103.6(2) . .
N239 C238 C245 103.6(2) . .
C243 N239 C238 111.6(3) . .
C243 N239 C236 120.1(3) . .
C238 N239 C236 121.7(3) . .
O240 C241 N237 125.5(3) . .
O240 C241 N244 125.7(3) . .
N237 C241 N244 108.8(3) . .
O242 C243 N246 126.4(3) . .
O242 C243 N239 125.4(3) . .
N246 C243 N239 108.1(3) . .
C241 N244 C245 111.6(3) . .
C241 N244 C247 122.5(3) . .
C245 N244 C247 122.3(3) . .
N246 C245 N244 113.9(3) . .
N246 C245 C238 103.9(2) . .
N244 C245 C238 103.4(2) . .
C243 N246 C245 112.2(3) . .
C243 N246 C248 123.2(2) . .
C245 N246 C248 122.1(2) . .
N249 C247 N244 113.3(3) . .
N251 C248 N246 114.5(2) . .
C253 N249 C247 123.3(3) . .
C253 N249 C250 112.2(3) . .
C247 N249 C250 123.8(3) . .
N249 C250 N251 114.4(2) . .
N249 C250 C257 103.2(2) . .
N251 C250 C257 102.3(3) . .
C255 N251 C248 121.6(3) . .
C255 N251 C250 111.9(3) . .
C248 N251 C250 123.6(3) . .
O252 C253 N256 126.5(3) . .
O252 C253 N249 125.1(3) . .
N256 C253 N249 108.4(3) . .
O254 C255 N258 127.0(3) . .
O254 C255 N251 124.9(3) . .
N258 C255 N251 108.1(3) . .
C253 N256 C257 113.2(3) . .
N258 C257 N256 115.0(3) . .
N258 C257 C250 103.3(3) . .
N256 C257 C250 102.3(3) . .
C255 N258 C257 113.5(3) . .
N301 C34 N401 113.7(2) . .
C305 N301 C302 113.0(2) . .
C305 N301 C34 123.3(2) . .
C302 N301 C34 123.4(2) . .
N301 C302 N303 114.1(2) . .
N301 C302 C309 103.5(2) . .
N303 C302 C309 102.4(2) . .
C307 N303 C302 114.1(2) . .
C305 O304 Na10 132.84(18) . .
O304 C305 N301 126.0(3) . .
O304 C305 N308 125.7(3) . .
N301 C305 N308 108.3(2) . .
O306 C307 N303 128.0(3) . .
O306 C307 N310 124.5(3) . .
N303 C307 N310 107.4(3) . .
C305 N308 C311 122.2(2) . .
C305 N308 C309 112.2(2) . .
C311 N308 C309 124.6(2) . .
N310 C309 N308 115.0(2) . .
N310 C309 C302 103.0(2) . .
N308 C309 C302 102.5(2) . .
C307 N310 C312 121.7(2) . .
C307 N310 C309 112.3(2) . .
C312 N310 C309 126.0(2) . .
N308 C311 N313 115.2(2) . .
N310 C312 N315 114.1(2) . .
C317 N313 C314 113.1(2) . .
C317 N313 C311 122.5(2) . .
C314 N313 C311 123.7(2) . .
N315 C314 N313 115.0(2) . .
N315 C314 C321 103.3(2) . .
N313 C314 C321 103.1(2) . .
C319 N315 C314 112.5(2) . .
C319 N315 C312 122.0(2) . .
C314 N315 C312 123.4(2) . .
C317 O316 Na10 137.73(19) . .
O316 C317 N320 126.3(3) . .
O316 C317 N313 126.4(3) . .
N320 C317 N313 107.4(2) . .
C319 O318 Na13 148.72(18) . .
O318 C319 N322 126.0(3) . .
O318 C319 N315 126.3(3) . .
N322 C319 N315 107.8(2) . .
C317 N320 C323 122.5(2) . .
C317 N320 C321 112.8(2) . .
C323 N320 C321 121.2(2) . .
N320 C321 N322 113.8(2) . .
N320 C321 C314 103.1(2) . .
N322 C321 C314 103.7(2) . .
C319 N322 C324 121.9(2) . .
C319 N322 C321 112.4(2) . .
C324 N322 C321 123.4(2) . .
N320 C323 N325 114.3(2) . .
N322 C324 N327 114.2(2) . .
C329 N325 C323 119.2(3) . .
C329 N325 C326 110.8(3) . .
C323 N325 C326 122.0(2) . .
N327 C326 N325 115.3(2) . .
N327 C326 C333 102.7(2) . .
N325 C326 C333 102.7(2) . .
C331 N327 C326 112.7(2) . .
C331 N327 C324 124.7(2) . .
C326 N327 C324 122.6(2) . .
O328 C329 N332 125.8(3) . .
O328 C329 N325 125.9(3) . .
N332 C329 N325 108.3(3) . .
O330 C331 N327 126.1(3) . .
O330 C331 N334 125.7(3) . .
N327 C331 N334 108.1(3) . .
C329 N332 C333 112.5(3) . .
C329 N332 C335 122.7(3) . .
C333 N332 C335 124.0(3) . .
N332 C333 N334 113.8(2) . .
N332 C333 C326 103.2(2) . .
N334 C333 C326 103.0(2) . .
C331 N334 C336 119.8(2) . .
C331 N334 C333 110.4(2) . .
C336 N334 C333 122.7(2) . .
N337 C335 N332 112.6(2) . .
N339 C336 N334 112.9(2) . .
C341 N337 C338 113.0(2) . .
C341 N337 C335 122.5(3) . .
C338 N337 C335 122.5(3) . .
N337 C338 N339 113.1(2) . .
N337 C338 C345 103.3(2) . .
N339 C338 C345 104.5(2) . .
C343 N339 C336 120.9(2) . .
C343 N339 C338 110.6(2) . .
C336 N339 C338 120.0(2) . .
O340 C341 N337 126.6(3) . .
O340 C341 N344 124.8(3) . .
N337 C341 N344 108.5(3) . .
C343 O342 Na14 139.13(18) . .
O342 C343 N346 125.6(3) . .
O342 C343 N339 125.8(3) . .
N346 C343 N339 108.5(2) . .
C341 N344 C347 122.4(2) . .
C341 N344 C345 111.1(2) . .
C347 N344 C345 123.5(2) . .
N346 C345 N344 113.8(2) . .
N346 C345 C338 102.9(2) . .
N344 C345 C338 103.8(2) . .
C343 N346 C348 123.7(2) . .
C343 N346 C345 112.5(2) . .
C348 N346 C345 121.4(2) . .
N349 C347 N344 114.1(2) . .
N351 C348 N346 114.4(2) . .
C353 N349 C350 112.9(2) . .
C353 N349 C347 122.9(2) . .
C350 N349 C347 122.9(2) . .
N349 C350 N351 114.1(2) . .
N349 C350 C357 103.2(2) . .
N351 C350 C357 102.8(2) . .
C355 N351 C348 123.0(2) . .
C355 N351 C350 111.7(2) . .
C348 N351 C350 123.2(2) . .
O352 C353 N356 126.7(3) . .
O352 C353 N349 125.7(3) . .
N356 C353 N349 107.6(2) . .
C355 O354 Na14 141.12(17) . .
C355 O354 Na8 117.69(16) . .
Na14 O354 Na8 81.89(5) . .
O354 C355 N358 126.5(2) . .
O354 C355 N351 125.0(2) . .
N358 C355 N351 108.4(2) . .
C353 N356 C357 113.2(2) . .
N358 C357 N356 113.8(2) . .
N358 C357 C350 103.4(2) . .
N356 C357 C350 102.5(2) . .
C355 N358 C357 113.2(2) . .
C405 N401 C402 112.9(2) . .
C405 N401 C34 123.2(2) . .
C402 N401 C34 122.4(2) . .
N403 C402 N401 113.7(2) . .
N403 C402 C409 102.6(2) . .
N401 C402 C409 103.1(2) . .
C407 N403 C402 113.8(2) . .
C405 O404 Na12 141.79(18) . .
O404 C405 N401 125.4(3) . .
O404 C405 N408 126.3(3) . .
N401 C405 N408 108.3(3) . .
O406 C407 N403 126.9(3) . .
O406 C407 N410 125.1(3) . .
N403 C407 N410 107.9(2) . .
C405 N408 C411 122.0(2) . .
C405 N408 C409 112.7(2) . .
C411 N408 C409 124.3(2) . .
N410 C409 N408 115.8(2) . .
N410 C409 C402 103.1(2) . .
N408 C409 C402 102.8(2) . .
C407 N410 C412 122.2(2) . .
C407 N410 C409 112.0(2) . .
C412 N410 C409 125.7(2) . .
N408 C411 N413 116.1(2) . .
N410 C412 N415 115.3(2) . .
C417 N413 C414 112.7(2) . .
C417 N413 C411 124.0(2) . .
C414 N413 C411 122.9(2) . .
N413 C414 N415 115.6(2) . .
N413 C414 C421 103.5(2) . .
N415 C414 C421 103.2(2) . .
C419 N415 C412 122.5(2) . .
C419 N415 C414 111.9(2) . .
C412 N415 C414 122.6(2) . .
C417 O416 Na12 142.07(18) . .
O416 C417 N413 125.8(3) . .
O416 C417 N420 125.7(3) . .
N413 C417 N420 108.5(2) . .
C419 O418 Na8 150.90(18) . .
O418 C419 N415 126.4(3) . .
O418 C419 N422 125.0(3) . .
N415 C419 N422 108.6(2) . .
C417 N420 C423 122.3(2) . .
C417 N420 C421 111.1(2) . .
C423 N420 C421 120.4(2) . .
N422 C421 N420 114.3(2) . .
N422 C421 C414 103.6(2) . .
N420 C421 C414 103.5(2) . .
C419 N422 C421 112.3(2) . .
C419 N422 C424 122.1(2) . .
C421 N422 C424 123.3(2) . .
N420 C423 N425 113.5(2) . .
N427 C424 N422 114.0(2) . .
C429 N425 C423 118.8(2) . .
C429 N425 C426 109.9(2) . .
C423 N425 C426 121.7(2) . .
N427 C426 N425 115.3(2) . .
N427 C426 C433 102.5(2) . .
N425 C426 C433 102.6(2) . .
C431 N427 C426 112.8(2) . .
C431 N427 C424 123.8(2) . .
C426 N427 C424 123.3(2) . .
O428 C429 N432 125.8(3) . .
O428 C429 N425 126.2(3) . .
N432 C429 N425 107.9(2) . .
O430 C431 N427 126.2(3) . .
O430 C431 N434 125.9(3) . .
N427 C431 N434 107.9(3) . .
C429 N432 C433 113.3(2) . .
C429 N432 C435 123.2(2) . .
C433 N432 C435 123.2(2) . .
N432 C433 N434 114.9(2) . .
N432 C433 C426 102.8(2) . .
N434 C433 C426 102.8(2) . .
C431 N434 C433 110.8(2) . .
C431 N434 C436 119.7(2) . .
C433 N434 C436 122.7(2) . .
N437 C435 N432 113.3(2) . .
N439 C436 N434 113.1(2) . .
C441 N437 C438 112.7(2) . .
C441 N437 C435 121.8(2) . .
C438 N437 C435 124.4(2) . .
N437 C438 N439 114.5(2) . .
N437 C438 C445 103.5(2) . .
N439 C438 C445 103.4(2) . .
C443 N439 C438 111.4(2) . .
C443 N439 C436 121.7(2) . .
C438 N439 C436 120.6(2) . .
O440 C441 N444 126.1(3) . .
O440 C441 N437 125.6(3) . .
N444 C441 N437 108.4(2) . .
C443 O442 Na11 138.60(19) . .
O442 C443 N446 125.3(3) . .
O442 C443 N439 126.5(3) . .
N446 C443 N439 108.2(2) . .
C441 N444 C447 121.6(2) . .
C441 N444 C445 112.0(2) . .
C447 N444 C445 122.1(2) . .
N446 C445 N444 114.5(2) . .
N446 C445 C438 103.5(2) . .
N444 C445 C438 102.9(2) . .
C443 N446 C445 112.7(2) . .
C443 N446 C448 123.6(2) . .
C445 N446 C448 122.6(2) . .
N449 C447 N444 114.2(2) . .
N451 C448 N446 114.3(2) . .
C453 N449 C447 124.0(2) . .
C453 N449 C450 112.7(2) . .
C447 N449 C450 122.6(2) . .
N449 C450 N451 114.2(2) . .
N449 C450 C457 103.1(2) . .
N451 C450 C457 103.0(2) . .
C455 N451 C448 122.3(2) . .
C455 N451 C450 111.2(2) . .
C448 N451 C450 122.8(2) . .
O452 C453 N456 127.2(3) . .
O452 C453 N449 125.0(3) . .
N456 C453 N449 107.9(3) . .
C455 O454 Na11 144.71(19) . .
C455 O454 Na13 109.02(17) . .
Na11 O454 Na13 85.31(6) . .
O454 C455 N458 125.9(3) . .
O454 C455 N451 125.0(3) . .
N458 C455 N451 109.1(2) . .
C453 N456 C457 113.0(2) . .
N458 C457 N456 114.4(2) . .
N458 C457 C450 103.1(2) . .
N456 C457 C450 102.8(2) . .
C455 N458 C457 113.2(2) . .
N501 C56 N601 114.2(2) . .
C505 N501 C502 113.1(2) . .
C505 N501 C56 123.4(2) . .
C502 N501 C56 123.3(2) . .
N503 C502 N501 114.1(2) . .
N503 C502 C509 102.2(2) . .
N501 C502 C509 103.3(2) . .
C507 N503 C502 113.8(2) . .
C505 O504 Na2 132.39(17) . .
O504 C505 N501 126.1(3) . .
O504 C505 N508 125.7(2) . .
N501 C505 N508 108.2(2) . .
O506 C507 N503 127.9(3) . .
O506 C507 N510 124.4(3) . .
N503 C507 N510 107.7(3) . .
C505 N508 C511 122.1(2) . .
C505 N508 C509 112.0(2) . .
C511 N508 C509 124.5(2) . .
N510 C509 N508 114.9(2) . .
N510 C509 C502 103.1(2) . .
N508 C509 C502 102.8(2) . .
C507 N510 C512 121.6(2) . .
C507 N510 C509 112.1(2) . .
C512 N510 C509 126.2(2) . .
N508 C511 N513 115.0(2) . .
N510 C512 N515 114.5(2) . .
C517 N513 C511 123.7(2) . .
C517 N513 C514 112.1(2) . .
C511 N513 C514 123.5(2) . .
N513 C514 N515 114.5(2) . .
N513 C514 C521 103.7(2) . .
N515 C514 C521 103.0(2) . .
C519 N515 C514 112.1(2) . .
C519 N515 C512 121.9(2) . .
C514 N515 C512 122.7(2) . .
C517 O516 Na2 136.24(18) . .
O516 C517 N520 126.4(3) . .
O516 C517 N513 125.5(3) . .
N520 C517 N513 108.2(2) . .
C519 O518 Na4 152.72(18) . .
O518 C519 N515 126.6(3) . .
O518 C519 N522 125.3(3) . .
N515 C519 N522 108.1(2) . .
C517 N520 C523 121.7(2) . .
C517 N520 C521 112.4(2) . .
C523 N520 C521 121.6(2) . .
N522 C521 N520 113.9(2) . .
N522 C521 C514 103.9(2) . .
N520 C521 C514 103.2(2) . .
C519 N522 C521 112.3(2) . .
C519 N522 C524 122.4(2) . .
C521 N522 C524 123.4(2) . .
N520 C523 N525 113.4(2) . .
N527 C524 N522 113.6(2) . .
C529 N525 C523 119.2(2) . .
C529 N525 C526 111.4(2) . .
C523 N525 C526 123.0(2) . .
N527 C526 N525 115.2(2) . .
N527 C526 C533 103.3(2) . .
N525 C526 C533 102.6(2) . .
C531 N527 C526 112.6(2) . .
C531 N527 C524 123.8(2) . .
C526 N527 C524 123.5(2) . .
O528 C529 N532 125.4(3) . .
O528 C529 N525 126.5(3) . .
N532 C529 N525 108.1(3) . .
O530 C531 N527 126.4(3) . .
O530 C531 N534 125.2(3) . .
N527 C531 N534 108.4(2) . .
C529 N532 C533 112.4(2) . .
C529 N532 C535 122.8(3) . .
C533 N532 C535 123.3(3) . .
N532 C533 N534 114.1(2) . .
N532 C533 C526 103.7(2) . .
N534 C533 C526 102.6(2) . .
C531 N534 C536 120.6(2) . .
C531 N534 C533 110.7(2) . .
C536 N534 C533 122.5(2) . .
N532 C535 N537 112.6(2) . .
N539 C536 N534 113.0(2) . .
C541 N537 C538 112.7(2) . .
C541 N537 C535 122.9(3) . .
C538 N537 C535 122.7(3) . .
N537 C538 N539 114.2(2) . .
N537 C538 C545 103.2(2) . .
N539 C538 C545 103.9(2) . .
C543 N539 C536 120.8(2) . .
C543 N539 C538 110.9(2) . .
C536 N539 C538 120.2(2) . .
O540 C541 N544 125.7(3) . .
O540 C541 N537 125.9(3) . .
N544 C541 N537 108.4(3) . .
C543 O542 Na7 136.96(18) . .
O542 C543 N546 125.3(3) . .
O542 C543 N539 125.9(3) . .
N546 C543 N539 108.7(2) . .
C541 N544 C547 122.3(3) . .
C541 N544 C545 111.8(2) . .
C547 N544 C545 123.0(2) . .
N546 C545 N544 114.4(2) . .
N546 C545 C538 103.6(2) . .
N544 C545 C538 103.6(2) . .
C543 N546 C545 112.1(2) . .
C543 N546 C548 122.9(2) . .
C545 N546 C548 121.3(2) . .
N549 C547 N544 114.0(2) . .
N551 C548 N546 114.1(2) . .
C553 N549 C547 122.9(3) . .
C553 N549 C550 111.7(3) . .
C547 N549 C550 122.9(3) . .
N549 C550 N551 113.9(2) . .
N549 C550 C557 103.3(2) . .
N551 C550 C557 103.0(2) . .
C555 N551 C548 123.1(2) . .
C555 N551 C550 112.0(2) . .
C548 N551 C550 122.5(2) . .
O552 C553 N556 126.1(3) . .
O552 C553 N549 125.0(3) . .
N556 C553 N549 109.0(3) . .
C555 O554 Na7 137.04(19) . .
C555 O554 Na1 113.57(18) . .
Na7 O554 Na1 83.16(6) . .
O554 C555 N558 126.2(3) . .
O554 C555 N551 125.1(3) . .
N558 C555 N551 108.6(3) . .
C553 N556 C557 113.2(3) . .
N556 C557 N558 115.1(3) . .
N556 C557 C550 102.5(3) . .
N558 C557 C550 102.7(2) . .
C555 N558 C557 113.3(2) . .
C605 N601 C602 112.6(2) . .
C605 N601 C56 123.1(2) . .
C602 N601 C56 123.5(2) . .
N601 C602 N603 113.9(2) . .
N601 C602 C609 103.6(2) . .
N603 C602 C609 102.3(2) . .
C607 N603 C602 114.0(2) . .
C605 O604 Na6 142.88(17) . .
O604 C605 N601 125.6(2) . .
O604 C605 N608 125.9(2) . .
N601 C605 N608 108.5(2) . .
O606 C607 N603 127.7(3) . .
O606 C607 N610 124.7(3) . .
N603 C607 N610 107.6(2) . .
C605 N608 C611 122.0(2) . .
C605 N608 C609 112.3(2) . .
C611 N608 C609 124.5(2) . .
N610 C609 N608 115.9(2) . .
N610 C609 C602 103.2(2) . .
N608 C609 C602 102.7(2) . .
C607 N610 C612 122.0(2) . .
C607 N610 C609 112.1(2) . .
C612 N610 C609 125.7(2) . .
N608 C611 N613 115.8(2) . .
N610 C612 N615 114.6(2) . .
C617 N613 C614 112.7(2) . .
C617 N613 C611 124.1(2) . .
C614 N613 C611 122.6(2) . .
N615 C614 N613 115.4(2) . .
N615 C614 C621 103.3(2) . .
N613 C614 C621 103.37(19) . .
C619 N615 C614 111.9(2) . .
C619 N615 C612 122.3(2) . .
C614 N615 C612 122.7(2) . .
C617 O616 Na6 140.10(17) . .
O616 C617 N613 126.2(2) . .
O616 C617 N620 125.7(2) . .
N613 C617 N620 108.1(2) . .
C619 O618 Na1 151.98(17) . .
O618 C619 N615 126.3(3) . .
O618 C619 N622 124.8(2) . .
N615 C619 N622 108.9(2) . .
C617 N620 C623 123.4(2) . .
C617 N620 C621 111.8(2) . .
C623 N620 C621 119.5(2) . .
N622 C621 N620 113.7(2) . .
N622 C621 C614 104.1(2) . .
N620 C621 C614 103.64(19) . .
C619 N622 C621 111.2(2) . .
C619 N622 C624 121.1(2) . .
C621 N622 C624 121.5(2) . .
N620 C623 N625 113.9(2) . .
N627 C624 N622 113.6(2) . .
C629 N625 C623 118.6(2) . .
C629 N625 C626 109.9(2) . .
C623 N625 C626 122.1(2) . .
N627 C626 N625 115.5(2) . .
N627 C626 C633 102.8(2) . .
N625 C626 C633 102.8(2) . .
C631 N627 C626 112.1(2) . .
C631 N627 C624 123.8(2) . .
C626 N627 C624 124.0(2) . .
O628 C629 N632 124.4(2) . .
O628 C629 N625 126.7(2) . .
N632 C629 N625 108.9(2) . .
O630 C631 N634 125.4(3) . .
O630 C631 N627 126.1(2) . .
N634 C631 N627 108.5(2) . .
C629 N632 C633 112.2(2) . .
C629 N632 C635 122.0(2) . .
C633 N632 C635 125.7(2) . .
N632 C633 N634 114.0(2) . .
N632 C633 C626 103.0(2) . .
N634 C633 C626 102.3(2) . .
C631 N634 C636 120.5(2) . .
C631 N634 C633 110.6(2) . .
C636 N634 C633 123.0(2) . .
N637 C635 N632 113.6(2) . .
N639 C636 N634 113.5(2) . .
C641 N637 C638 112.3(2) . .
C641 N637 C635 122.5(2) . .
C638 N637 C635 123.7(2) . .
N637 C638 N639 114.7(2) . .
N637 C638 C645 103.5(2) . .
N639 C638 C645 103.9(2) . .
C643 N639 C636 121.5(2) . .
C643 N639 C638 110.9(2) . .
C636 N639 C638 120.4(2) . .
O640 C641 N644 125.8(3) . .
O640 C641 N637 126.0(3) . .
N644 C641 N637 108.2(2) . .
C643 O642 Na5 137.60(18) . .
O642 C643 N646 125.7(3) . .
O642 C643 N639 125.9(3) . .
N646 C643 N639 108.4(2) . .
C641 N644 C647 121.0(2) . .
C641 N644 C645 111.5(2) . .
C647 N644 C645 121.2(2) . .
N646 C645 N644 114.6(2) . .
N646 C645 C638 103.3(2) . .
N644 C645 C638 103.3(2) . .
C643 N646 C645 112.6(2) . .
C643 N646 C648 123.6(2) . .
C645 N646 C648 122.5(2) . .
N649 C647 N644 114.5(2) . .
N651 C648 N646 114.7(2) . .
C653 N649 C647 123.8(2) . .
C653 N649 C650 112.6(2) . .
C647 N649 C650 123.2(2) . .
N649 C650 N651 114.2(2) . .
N649 C650 C657 103.1(2) . .
N651 C650 C657 103.0(2) . .
C655 N651 C648 122.5(2) . .
C655 N651 C650 111.3(2) . .
C648 N651 C650 122.0(2) . .
O652 C653 N656 126.4(3) . .
O652 C653 N649 125.4(3) . .
N656 C653 N649 108.2(2) . .
C655 O654 Na5 141.19(18) . .
C655 O654 Na4 112.21(16) . .
Na5 O654 Na4 83.47(5) . .
O654 C655 N658 126.3(3) . .
O654 C655 N651 124.8(3) . .
N658 C655 N651 108.9(2) . .
C653 N656 C657 112.4(2) . .
N658 C657 N656 114.2(2) . .
N658 C657 C650 103.1(2) . .
N656 C657 C650 102.8(2) . .
C655 N658 C657 112.8(2) . .
N801 C78 N701 112.7(2) . .
C705 N701 C78 121.5(2) . .
C705 N701 C702 112.4(2) . .
C78 N701 C702 122.3(2) . .
N703 C702 N701 114.5(2) . .
N703 C702 C709 102.9(2) . .
N701 C702 C709 102.8(2) . .
C707 N703 C702 113.4(2) . .
C705 O704 Na4 135.62(16) . .
C705 O704 Na5 132.45(16) . .
Na4 O704 Na5 90.26(6) . .
O704 C705 N701 125.4(3) . .
O704 C705 N708 125.7(3) . .
N701 C705 N708 108.8(2) . .
O706 C707 N703 127.1(3) . .
O706 C707 N710 124.7(3) . .
N703 C707 N710 108.2(2) . .
C705 N708 C711 122.6(2) . .
C705 N708 C709 112.6(2) . .
C711 N708 C709 124.6(2) . .
N710 C709 N708 116.1(2) . .
N710 C709 C702 103.1(2) . .
N708 C709 C702 103.2(2) . .
C707 N710 C709 112.4(2) . .
C707 N710 C712 123.1(2) . .
C709 N710 C712 124.2(2) . .
N708 C711 N713 115.4(2) . .
N710 C712 N715 115.0(2) . .
C717 N713 C714 112.0(2) . .
C717 N713 C711 123.4(2) . .
C714 N713 C711 124.5(2) . .
N713 C714 N715 115.6(2) . .
N713 C714 C721 103.7(2) . .
N715 C714 C721 103.0(2) . .
C719 N715 C712 122.7(2) . .
C719 N715 C714 112.1(2) . .
C712 N715 C714 124.2(2) . .
C717 O716 Na4 151.78(17) . .
O716 C717 N713 125.8(2) . .
O716 C717 N720 125.6(2) . .
N713 C717 N720 108.6(2) . .
C719 O718 Na6 150.65(18) . .
O718 C719 N722 125.7(2) . .
O718 C719 N715 126.0(3) . .
N722 C719 N715 108.3(2) . .
C717 N720 C723 120.3(2) . .
C717 N720 C721 111.8(2) . .
C723 N720 C721 122.2(2) . .
N722 C721 N720 114.8(2) . .
N722 C721 C714 103.1(2) . .
N720 C721 C714 102.8(2) . .
C719 N722 C724 122.6(2) . .
C719 N722 C721 112.6(2) . .
C724 N722 C721 124.8(2) . .
N720 C723 N725 113.6(2) . .
N722 C724 N727 114.5(2) . .
C729 N725 C723 122.2(2) . .
C729 N725 C726 111.5(2) . .
C723 N725 C726 122.3(2) . .
N727 C726 N725 114.7(2) . .
N727 C726 C733 103.8(2) . .
N725 C726 C733 103.2(2) . .
C731 N727 C726 112.3(2) . .
C731 N727 C724 122.5(2) . .
C726 N727 C724 122.5(2) . .
O728 C729 N725 126.6(3) . .
O728 C729 N732 124.7(3) . .
N725 C729 N732 108.7(2) . .
O730 C731 N727 126.3(3) . .
O730 C731 N734 125.9(2) . .
N727 C731 N734 107.7(2) . .
C729 N732 C735 122.5(2) . .
C729 N732 C733 112.1(2) . .
C735 N732 C733 123.3(2) . .
N732 C733 N734 114.7(2) . .
N732 C733 C726 103.4(2) . .
N734 C733 C726 103.0(2) . .
C731 N734 C736 121.2(2) . .
C731 N734 C733 111.5(2) . .
C736 N734 C733 121.5(2) . .
N737 C735 N732 113.4(2) . .
N734 C736 N739 112.6(2) . .
C741 N737 C735 123.1(2) . .
C741 N737 C738 112.5(2) . .
C735 N737 C738 123.5(2) . .
N737 C738 N739 114.7(2) . .
N737 C738 C745 103.3(2) . .
N739 C738 C745 103.9(2) . .
C743 N739 C738 111.1(2) . .
C743 N739 C736 119.8(2) . .
C738 N739 C736 121.5(2) . .
O740 C741 N737 125.5(3) . .
O740 C741 N744 125.8(3) . .
N737 C741 N744 108.7(2) . .
O742 C743 N746 126.1(3) . .
O742 C743 N739 125.7(3) . .
N746 C743 N739 108.1(2) . .
C741 N744 C747 121.6(2) . .
C741 N744 C745 111.3(2) . .
C747 N744 C745 121.5(2) . .
N746 C745 N744 113.8(2) . .
N746 C745 C738 103.3(2) . .
N744 C745 C738 103.1(2) . .
C743 N746 C745 112.5(2) . .
C743 N746 C748 122.9(2) . .
C745 N746 C748 121.7(2) . .
N749 C747 N744 113.5(2) . .
N751 C748 N746 113.5(2) . .
C753 N749 C747 122.4(2) . .
C753 N749 C750 111.9(2) . .
C747 N749 C750 123.4(2) . .
N749 C750 N751 113.7(2) . .
N749 C750 C757 103.2(2) . .
N751 C750 C757 103.2(2) . .
C755 N751 C748 122.1(2) . .
C755 N751 C750 111.9(2) . .
C748 N751 C750 123.7(2) . .
O752 C753 N756 126.5(3) . .
O752 C753 N749 125.0(3) . .
N756 C753 N749 108.5(2) . .
O754 C755 N758 126.4(3) . .
O754 C755 N751 124.6(3) . .
N758 C755 N751 109.0(2) . .
C753 N756 C757 113.1(2) . .
N756 C757 N758 114.8(2) . .
N756 C757 C750 103.2(2) . .
N758 C757 C750 103.1(2) . .
C755 N758 C757 112.6(2) . .
C805 N801 C78 120.6(2) . .
C805 N801 C802 112.0(2) . .
C78 N801 C802 123.6(2) . .
N801 C802 N803 115.5(2) . .
N801 C802 C809 104.0(2) . .
N803 C802 C809 102.2(2) . .
C807 N803 C802 112.9(3) . .
C805 O804 Na1 142.27(17) . .
C805 O804 Na7 128.55(17) . .
Na1 O804 Na7 86.64(6) . .
O804 C805 N808 126.2(3) . .
O804 C805 N801 125.5(3) . .
N808 C805 N801 108.3(2) . .
C807 O806 Na2 133.5(2) . .
O806 C807 N803 126.5(3) . .
O806 C807 N810 124.7(3) . .
N803 C807 N810 108.8(3) . .
C805 N808 C811 121.6(2) . .
C805 N808 C809 113.1(2) . .
C811 N808 C809 124.9(2) . .
N810 C809 N808 116.3(2) . .
N810 C809 C802 103.8(2) . .
N808 C809 C802 102.2(2) . .
C807 N810 C812 123.0(3) . .
C807 N810 C809 111.8(3) . .
C812 N810 C809 125.0(3) . .
N808 C811 N813 115.5(2) . .
N810 C812 N815 115.1(2) . .
C817 N813 C814 112.9(2) . .
C817 N813 C811 122.7(2) . .
C814 N813 C811 124.1(2) . .
N813 C814 N815 114.9(2) . .
N813 C814 C821 103.4(2) . .
N815 C814 C821 103.1(2) . .
C819 N815 C812 124.8(3) . .
C819 N815 C814 112.5(2) . .
C812 N815 C814 121.7(2) . .
C817 O816 Na1 150.2(2) . .
O816 C817 N813 126.3(3) . .
O816 C817 N820 125.6(3) . .
N813 C817 N820 108.0(2) . .
C819 O818 Na2 137.88(18) . .
O818 C819 N822 126.3(3) . .
O818 C819 N815 125.6(3) . .
N822 C819 N815 108.1(3) . .
C817 N820 C823 121.0(2) . .
C817 N820 C821 112.1(2) . .
C823 N820 C821 122.5(2) . .
N820 C821 N822 114.2(2) . .
N820 C821 C814 103.6(2) . .
N822 C821 C814 103.2(2) . .
C819 N822 C821 112.7(2) . .
C819 N822 C824 123.5(2) . .
C821 N822 C824 121.7(2) . .
N820 C823 N825 113.5(2) . .
N827 C824 N822 113.4(2) . .
C829 N825 C826 112.0(2) . .
C829 N825 C823 122.7(2) . .
C826 N825 C823 121.5(2) . .
N827 C826 N825 114.6(2) . .
N827 C826 C833 103.7(2) . .
N825 C826 C833 103.1(2) . .
C831 N827 C824 122.0(2) . .
C831 N827 C826 111.8(2) . .
C824 N827 C826 122.9(2) . .
O828 C829 N832 124.7(3) . .
O828 C829 N825 126.9(3) . .
N832 C829 N825 108.4(2) . .
C831 O830 Na3 154.49(17) . .
O830 C831 N827 125.6(3) . .
O830 C831 N834 125.6(2) . .
N827 C831 N834 108.8(2) . .
C829 N832 C833 112.7(2) . .
C829 N832 C835 123.0(2) . .
C833 N832 C835 123.3(2) . .
N832 C833 N834 114.2(2) . .
N832 C833 C826 103.2(2) . .
N834 C833 C826 103.5(2) . .
C831 N834 C833 111.0(2) . .
C831 N834 C836 120.8(2) . .
C833 N834 C836 123.2(2) . .
N837 C835 N832 112.8(2) . .
N839 C836 N834 113.5(2) . .
C841 N837 C835 121.5(2) . .
C841 N837 C838 112.2(2) . .
C835 N837 C838 123.4(2) . .
N837 C838 N839 114.1(2) . .
N837 C838 C845 103.56(19) . .
N839 C838 C845 103.6(2) . .
C843 N839 C836 122.9(2) . .
C843 N839 C838 111.6(2) . .
C836 N839 C838 122.6(2) . .
O840 C841 N837 125.8(2) . .
O840 C841 N844 125.6(2) . .
N837 C841 N844 108.5(2) . .
O842 C843 N846 125.8(2) . .
O842 C843 N839 125.7(2) . .
N846 C843 N839 108.5(2) . .
C841 N844 C847 120.2(2) . .
C841 N844 C845 111.4(2) . .
C847 N844 C845 120.1(2) . .
N846 C845 N844 114.0(2) . .
N846 C845 C838 103.66(19) . .
N844 C845 C838 103.60(19) . .
C843 N846 C845 112.1(2) . .
C843 N846 C848 122.3(2) . .
C845 N846 C848 122.3(2) . .
N849 C847 N844 113.5(2) . .
N851 C848 N846 114.3(2) . .
C853 N849 C847 121.6(2) . .
C853 N849 C850 112.8(2) . .
C847 N849 C850 123.2(2) . .
N849 C850 N851 114.0(2) . .
N849 C850 C857 102.8(2) . .
N851 C850 C857 103.5(2) . .
C855 N851 C850 111.4(2) . .
C855 N851 C848 122.7(2) . .
C850 N851 C848 123.0(2) . .
O852 C853 N856 126.0(2) . .
O852 C853 N849 126.1(3) . .
N856 C853 N849 107.8(2) . .
C855 O854 Na3 143.02(17) . 2
C855 O854 Na6 110.19(16) . .
Na3 O854 Na6 88.36(6) 2 .
O854 C855 N858 125.8(3) . .
O854 C855 N851 125.6(2) . .
N858 C855 N851 108.7(2) . .
C853 N856 C857 114.0(2) . .
N858 C857 N856 114.7(2) . .
N858 C857 C850 102.4(2) . .
N856 C857 C850 102.5(2) . .
C855 N858 C857 114.0(2) . .
O618 Na1 O816 96.86(6) . .
O618 Na1 O804 85.44(6) . .
O816 Na1 O804 90.40(6) . .
O618 Na1 O2W 85.30(6) . .
O816 Na1 O2W 95.52(6) . .
O804 Na1 O2W 169.54(7) . .
O618 Na1 O1W 90.05(5) . .
O816 Na1 O1W 167.20(7) . .
O804 Na1 O1W 79.38(5) . .
O2W Na1 O1W 95.78(7) . .
O618 Na1 O554 162.55(7) . .
O816 Na1 O554 95.75(6) . .
O804 Na1 O554 82.44(6) . .
O2W Na1 O554 105.45(6) . .
O1W Na1 O554 75.42(5) . .
Na7 O1W Na1 85.04(7) . .
O516 Na2 O504 100.29(6) . .
O516 Na2 O818 137.89(6) . .
O504 Na2 O818 102.50(7) . .
O516 Na2 O3W 115.60(7) . .
O504 Na2 O3W 78.75(7) . .
O818 Na2 O3W 103.34(7) . .
O516 Na2 O4W 83.93(10) . .
O504 Na2 O4W 164.23(10) . .
O818 Na2 O4W 83.60(10) . .
O3W Na2 O4W 85.71(11) . .
O516 Na2 O806 75.05(6) . .
O504 Na2 O806 74.47(6) . .
O818 Na2 O806 77.61(6) . .
O3W Na2 O806 152.68(8) . .
O4W Na2 O806 121.25(10) . .
O8W Na3 O830 82.0(3) . .
O8W Na3 O7W 15.56(19) . .
O830 Na3 O7W 82.3(3) . .
O8W Na3 O5W 112.3(2) . .
O830 Na3 O5W 85.57(6) . .
O7W Na3 O5W 96.9(2) . .
O8W Na3 O854 93.2(3) . 2
O830 Na3 O854 161.70(6) . 2
O7W Na3 O854 88.4(3) . 2
O5W Na3 O854 79.96(6) . 2
O8W Na3 O6W 152.0(2) . .
O830 Na3 O6W 98.78(6) . .
O7W Na3 O6W 167.5(2) . .
O5W Na3 O6W 95.62(9) . .
O854 Na3 O6W 93.76(6) 2 .
Na3 O6W Na6 89.77(8) . 2
O518 Na4 O704 90.23(7) . .
O518 Na4 O716 105.09(6) . .
O704 Na4 O716 90.44(6) . .
O518 Na4 O9W 91.04(6) . .
O704 Na4 O9W 172.86(7) . .
O716 Na4 O9W 96.00(6) . .
O518 Na4 O10W 87.39(5) . .
O704 Na4 O10W 76.61(5) . .
O716 Na4 O10W 162.19(6) . .
O9W Na4 O10W 96.43(8) . .
O518 Na4 O654 161.27(6) . .
O704 Na4 O654 81.49(6) . .
O716 Na4 O654 91.82(6) . .
O9W Na4 O654 95.21(6) . .
O10W Na4 O654 74.39(5) . .
Na5 O10W Na4 84.57(7) . .
O13W Na5 O704 111.5(3) . .
O13W Na5 O11W 79.3(3) . .
O704 Na5 O11W 167.93(10) . .
O13W Na5 O654 163.0(3) . .
O704 Na5 O654 84.03(6) . .
O11W Na5 O654 86.00(10) . .
O13W Na5 O12W 21.8(2) . .
O704 Na5 O12W 98.91(18) . .
O11W Na5 O12W 93.0(2) . .
O654 Na5 O12W 154.4(2) . .
O13W Na5 O10W 99.1(3) . .
O704 Na5 O10W 75.89(5) . .
O11W Na5 O10W 108.52(11) . .
O654 Na5 O10W 77.40(5) . .
O12W Na5 O10W 78.7(2) . .
O13W Na5 O642 88.8(3) . .
O704 Na5 O642 81.34(6) . .
O11W Na5 O642 93.88(10) . .
O654 Na5 O642 100.76(6) . .
O12W Na5 O642 104.80(19) . .
O10W Na5 O642 157.22(6) . .
O718 Na6 O604 91.16(7) . .
O718 Na6 O14W 101.49(7) . .
O604 Na6 O14W 166.18(8) . .
O718 Na6 O616 99.11(6) . .
O604 Na6 O616 99.07(6) . .
O14W Na6 O616 84.51(7) . .
O718 Na6 O6W 81.61(6) . 2
O604 Na6 O6W 82.89(7) . 2
O14W Na6 O6W 93.40(10) . 2
O616 Na6 O6W 177.89(7) . 2
O718 Na6 O854 166.33(6) . .
O604 Na6 O854 79.06(6) . .
O14W Na6 O854 87.52(7) . .
O616 Na6 O854 91.92(6) . .
O6W Na6 O854 87.66(6) 2 .
O18W Na7 O15W 75.6(4) . .
O18W Na7 O804 112.7(4) . .
O15W Na7 O804 171.4(2) . .
O18W Na7 O1W 95.3(5) . .
O15W Na7 O1W 101.9(2) . .
O804 Na7 O1W 79.90(5) . .
O18W Na7 O17W 17.2(4) . .
O15W Na7 O17W 87.8(3) . .
O804 Na7 O17W 100.8(2) . .
O1W Na7 O17W 80.8(3) . .
O18W Na7 O542 89.2(5) . .
O15W Na7 O542 98.2(2) . .
O804 Na7 O542 80.29(6) . .
O1W Na7 O542 159.89(6) . .
O17W Na7 O542 99.6(3) . .
O18W Na7 O554 161.3(4) . .
O15W Na7 O554 89.8(2) . .
O804 Na7 O554 82.49(6) . .
O1W Na7 O554 76.01(5) . .
O17W Na7 O554 155.6(3) . .
O542 Na7 O554 104.75(6) . .
O18W Na7 O16W 90.2(5) . .
O15W Na7 O16W 14.9(3) . .
O804 Na7 O16W 157.1(3) . .
O1W Na7 O16W 97.8(4) . .
O17W Na7 O16W 101.3(4) . .
O542 Na7 O16W 101.8(4) . .
O554 Na7 O16W 74.9(3) . .
O418 Na8 O116 103.79(7) . .
O418 Na8 O104 87.80(7) . .
O116 Na8 O104 88.43(6) . .
O418 Na8 O19W 87.26(6) . .
O116 Na8 O19W 163.31(7) . .
O104 Na8 O19W 79.41(6) . .
O418 Na8 O20W 82.59(6) . .
O116 Na8 O20W 80.89(6) . .
O104 Na8 O20W 163.47(7) . .
O19W Na8 O20W 113.36(8) . .
O418 Na8 O354 162.32(6) . .
O116 Na8 O354 88.56(6) . .
O104 Na8 O354 79.82(6) . .
O19W Na8 O354 78.14(5) . .
O20W Na8 O354 112.25(7) . .
O418 Na8 Na14 114.12(5) . .
Na14 O19W Na8 84.48(7) . .
O23W Na9 O24W 15.0(3) . .
O23W Na9 O130 85.2(2) . 2_656
O24W Na9 O130 84.7(4) . 2_656
O23W Na9 O21W 113.1(3) . .
O24W Na9 O21W 98.1(4) . .
O130 Na9 O21W 86.63(6) 2_656 .
O23W Na9 O22W 156.6(3) . .
O24W Na9 O22W 171.5(4) . .
O130 Na9 O22W 97.18(6) 2_656 .
O21W Na9 O22W 90.35(9) . .
O23W Na9 O154 90.1(2) . .
O24W Na9 O154 86.0(4) . .
O130 Na9 O154 160.87(6) 2_656 .
O21W Na9 O154 78.18(6) . .
O22W Na9 O154 94.49(6) . .
Na9 O22W Na12 90.06(8) . .
O304 Na10 O316 99.21(7) . .
O304 Na10 O25W 79.83(7) . .
O316 Na10 O25W 115.09(7) . .
O304 Na10 O118 101.80(7) . .
O316 Na10 O118 136.33(6) . .
O25W Na10 O118 106.08(7) . .
O304 Na10 O26W 167.64(9) . .
O316 Na10 O26W 85.86(8) . .
O25W Na10 O26W 87.81(10) . .
O118 Na10 O26W 81.63(8) . .
O304 Na10 O106 72.95(6) . .
O316 Na10 O106 73.97(6) . .
O25W Na10 O106 152.49(8) . .
O118 Na10 O106 76.30(6) . .
O26W Na10 O106 119.39(8) . .
O454 Na11 O28W 89.31(9) . .
O454 Na11 O204 82.84(6) . .
O28W Na11 O204 165.19(11) . .
O454 Na11 O30W 169.1(3) . .
O28W Na11 O30W 81.8(4) . .
O204 Na11 O30W 107.2(3) . .
O454 Na11 O29W 155.0(2) . .
O28W Na11 O29W 92.99(17) . .
O204 Na11 O29W 99.44(14) . .
O30W Na11 O29W 21.7(3) . .
O454 Na11 O27W 77.48(6) . .
O28W Na11 O27W 113.70(13) . .
O204 Na11 O27W 76.90(6) . .
O30W Na11 O27W 100.3(5) . .
O29W Na11 O27W 78.8(2) . .
O454 Na11 O442 97.26(6) . .
O28W Na11 O442 88.28(11) . .
O204 Na11 O442 80.32(6) . .
O30W Na11 O442 88.8(5) . .
O29W Na11 O442 107.7(2) . .
O27W Na11 O442 157.07(7) . .
Na13 O27W Na11 84.42(7) . .
O218 Na12 O404 93.45(7) . .
O218 Na12 O416 98.98(6) . .
O404 Na12 O416 98.82(7) . .
O218 Na12 O31W 104.60(7) . .
O404 Na12 O31W 156.24(8) . .
O416 Na12 O31W 93.56(7) . .
O218 Na12 O22W 82.15(6) . .
O404 Na12 O22W 78.70(7) . .
O416 Na12 O22W 177.36(8) . .
O31W Na12 O22W 88.44(9) . .
O218 Na12 O154 167.19(6) . .
O404 Na12 O154 77.80(6) . .
O416 Na12 O154 91.67(6) . .
O31W Na12 O154 81.67(7) . .
O22W Na12 O154 86.92(6) . .
O33W Na13 O318 91.3(3) . .
O33W Na13 O216 105.1(3) . .
O318 Na13 O216 105.47(7) . .
O33W Na13 O204 166.2(3) . .
O318 Na13 O204 86.93(7) . .
O216 Na13 O204 88.56(6) . .
O33W Na13 O32W 24.8(3) . .
O318 Na13 O32W 89.34(7) . .
O216 Na13 O32W 81.84(8) . .
O204 Na13 O32W 168.40(9) . .
O33W Na13 O27W 88.2(3) . .
O318 Na13 O27W 85.30(6) . .
O216 Na13 O27W 162.43(7) . .
O204 Na13 O27W 78.02(6) . .
O32W Na13 O27W 112.64(10) . .
O33W Na13 O454 98.7(3) . .
O318 Na13 O454 156.93(6) . .
O216 Na13 O454 92.02(6) . .
O204 Na13 O454 78.43(6) . .
O32W Na13 O454 108.28(8) . .
O27W Na13 O454 74.34(5) . .
O35W Na14 O34W 79.71(15) . .
O35W Na14 O104 109.60(14) . .
O34W Na14 O104 170.69(7) . .
O35W Na14 O19W 97.07(18) . .
O34W Na14 O19W 97.98(8) . .
O104 Na14 O19W 80.95(5) . .
O35W Na14 O342 85.90(17) . .
O34W Na14 O342 97.91(7) . .
O104 Na14 O342 83.36(6) . .
O19W Na14 O342 164.12(6) . .
O35W Na14 O354 167.16(14) . .
O34W Na14 O354 88.50(7) . .
O104 Na14 O354 82.21(6) . .
O19W Na14 O354 79.44(6) . .
O342 Na14 O354 100.86(6) . .
O35W Na14 O36W 21.78(16) . .
O34W Na14 O36W 89.15(16) . .
O104 Na14 O36W 99.52(16) . .
O19W Na14 O36W 76.30(19) . .
O342 Na14 O36W 104.07(19) . .
O354 Na14 O36W 155.05(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C12 N201 1.437(3) .
C12 N101 1.438(3) .
N101 C105 1.363(3) .
N101 C102 1.444(3) .
C102 N103 1.447(3) .
C102 C109 1.546(4) .
N103 C107 1.352(4) .
O104 C105 1.225(3) .
O104 Na14 2.3383(17) .
O104 Na8 2.4026(17) .
C105 N108 1.355(3) .
O106 C107 1.229(3) .
O106 Na10 2.732(2) .
C107 N110 1.364(4) .
N108 C111 1.444(3) .
N108 C109 1.449(3) .
C109 N110 1.441(3) .
N110 C112 1.437(4) .
C111 N113 1.441(3) .
C112 N115 1.454(4) .
N113 C117 1.369(3) .
N113 C114 1.440(3) .
C114 N115 1.447(3) .
C114 C121 1.549(4) .
N115 C119 1.365(3) .
O116 C117 1.224(3) .
O116 Na8 2.3122(18) .
C117 N120 1.372(3) .
O118 C119 1.229(3) .
O118 Na10 2.4385(19) .
C119 N122 1.367(3) .
N120 C123 1.436(3) .
N120 C121 1.447(3) .
C121 N122 1.457(3) .
N122 C124 1.446(3) .
C123 N125 1.453(3) .
C124 N127 1.456(3) .
N125 C129 1.366(3) .
N125 C126 1.444(3) .
C126 N127 1.456(3) .
C126 C133 1.547(4) .
N127 C131 1.371(3) .
O128 C129 1.228(3) .
C129 N132 1.367(3) .
O130 C131 1.219(3) .
O130 Na9 2.3107(17) 2_656
C131 N134 1.369(3) .
N132 C133 1.444(3) .
N132 C135 1.450(3) .
C133 N134 1.455(3) .
N134 C136 1.461(3) .
C135 N137 1.454(3) .
C136 N139 1.446(3) .
N137 C141 1.369(3) .
N137 C138 1.445(3) .
C138 N139 1.448(3) .
C138 C145 1.549(4) .
N139 C143 1.373(3) .
O140 C141 1.227(3) .
C141 N144 1.368(3) .
O142 C143 1.221(3) .
C143 N146 1.374(3) .
N144 C147 1.450(3) .
N144 C145 1.451(3) .
C145 N146 1.449(3) .
N146 C148 1.459(3) .
C147 N149 1.446(3) .
C148 N151 1.449(3) .
N149 C153 1.370(3) .
N149 C150 1.448(3) .
C150 N151 1.445(3) .
C150 C157 1.547(4) .
N151 C155 1.382(3) .
O152 C153 1.230(3) .
C153 N156 1.350(3) .
O154 C155 1.236(3) .
O154 Na9 2.3993(18) .
O154 Na12 2.6316(19) .
C155 N158 1.342(3) .
N156 C157 1.439(3) .
C157 N158 1.435(3) .
N201 C205 1.358(3) .
N201 C202 1.457(3) .
C202 N203 1.434(3) .
C202 C209 1.555(4) .
N203 C207 1.353(4) .
O204 C205 1.227(3) .
O204 Na13 2.3351(17) .
O204 Na11 2.3459(17) .
C205 N208 1.368(3) .
O206 C207 1.228(3) .
C207 N210 1.379(4) .
N208 C211 1.435(3) .
N208 C209 1.448(3) .
C209 N210 1.436(3) .
N210 C212 1.434(3) .
C211 N213 1.447(3) .
C212 N215 1.444(3) .
N213 C217 1.352(3) .
N213 C214 1.443(3) .
C214 N215 1.448(3) .
C214 C221 1.542(4) .
N215 C219 1.364(3) .
O216 C217 1.223(3) .
O216 Na13 2.3111(18) .
C217 N220 1.377(3) .
O218 C219 1.215(3) .
O218 Na12 2.2922(19) .
C219 N222 1.363(3) .
N220 C223 1.445(3) .
N220 C221 1.451(3) .
C221 N222 1.450(3) .
N222 C224 1.446(3) .
C223 N225 1.442(4) .
C224 N227 1.443(3) .
N225 C229 1.357(4) .
N225 C226 1.454(3) .
C226 N227 1.448(3) .
C226 C233 1.551(4) .
N227 C231 1.373(4) .
O228 C229 1.224(3) .
C229 N232 1.374(4) .
O230 C231 1.219(3) .
C231 N234 1.384(4) .
N232 C235 1.440(4) .
N232 C233 1.456(4) .
C233 N234 1.448(4) .
N234 C236 1.444(4) .
C235 N237 1.432(4) .
C236 N239 1.454(4) .
N237 C241 1.361(4) .
N237 C238 1.446(4) .
C238 N239 1.448(4) .
C238 C245 1.539(4) .
N239 C243 1.382(4) .
O240 C241 1.231(3) .
C241 N244 1.368(4) .
O242 C243 1.221(3) .
C243 N246 1.368(4) .
N244 C245 1.450(4) .
N244 C247 1.455(4) .
C245 N246 1.444(4) .
N246 C248 1.451(4) .
C247 N249 1.429(4) .
C248 N251 1.436(4) .
N249 C253 1.359(4) .
N249 C250 1.446(4) .
C250 N251 1.464(4) .
C250 C257 1.548(5) .
N251 C255 1.364(4) .
O252 C253 1.234(3) .
C253 N256 1.345(4) .
O254 C255 1.228(3) .
C255 N258 1.351(4) .
N256 C257 1.445(4) .
C257 N258 1.432(4) .
C34 N301 1.447(3) .
C34 N401 1.455(3) .
N301 C305 1.358(4) .
N301 C302 1.436(4) .
C302 N303 1.436(4) .
C302 C309 1.554(4) .
N303 C307 1.351(4) .
O304 C305 1.227(3) .
O304 Na10 2.318(2) .
C305 N308 1.369(3) .
O306 C307 1.221(3) .
C307 N310 1.370(4) .
N308 C311 1.440(3) .
N308 C309 1.460(3) .
C309 N310 1.445(3) .
N310 C312 1.445(3) .
C311 N313 1.450(3) .
C312 N315 1.452(3) .
N313 C317 1.369(4) .
N313 C314 1.442(3) .
C314 N315 1.441(3) .
C314 C321 1.543(4) .
N315 C319 1.382(3) .
O316 C317 1.221(3) .
O316 Na10 2.324(2) .
C317 N320 1.365(4) .
O318 C319 1.221(3) .
O318 Na13 2.2983(19) .
C319 N322 1.367(3) .
N320 C323 1.444(4) .
N320 C321 1.446(3) .
C321 N322 1.450(3) .
N322 C324 1.439(3) .
C323 N325 1.457(4) .
C324 N327 1.454(3) .
N325 C329 1.368(4) .
N325 C326 1.459(4) .
C326 N327 1.442(4) .
C326 C333 1.543(4) .
N327 C331 1.365(4) .
O328 C329 1.221(4) .
C329 N332 1.365(4) .
O330 C331 1.219(3) .
C331 N334 1.379(3) .
N332 C333 1.430(4) .
N332 C335 1.448(4) .
C333 N334 1.462(3) .
N334 C336 1.459(3) .
C335 N337 1.442(4) .
C336 N339 1.458(3) .
N337 C341 1.363(4) .
N337 C338 1.434(4) .
C338 N339 1.459(3) .
C338 C345 1.540(4) .
N339 C343 1.380(3) .
O340 C341 1.217(3) .
C341 N344 1.373(4) .
O342 C343 1.225(3) .
O342 Na14 2.4263(18) .
C343 N346 1.372(3) .
N344 C347 1.441(3) .
N344 C345 1.457(3) .
C345 N346 1.452(3) .
N346 C348 1.443(3) .
C347 N349 1.440(3) .
C348 N351 1.439(3) .
N349 C353 1.373(4) .
N349 C350 1.439(3) .
C350 N351 1.454(3) .
C350 C357 1.548(4) .
N351 C355 1.377(3) .
O352 C353 1.224(3) .
C353 N356 1.348(4) .
O354 C355 1.230(3) .
O354 Na14 2.4397(17) .
O354 Na8 2.4940(17) .
C355 N358 1.344(3) .
N356 C357 1.453(4) .
C357 N358 1.435(3) .
N401 C405 1.360(3) .
N401 C402 1.453(3) .
C402 N403 1.432(3) .
C402 C409 1.562(4) .
N403 C407 1.348(3) .
O404 C405 1.222(3) .
O404 Na12 2.309(2) .
C405 N408 1.372(3) .
O406 C407 1.230(3) .
C407 N410 1.379(3) .
N408 C411 1.441(3) .
N408 C409 1.452(3) .
C409 N410 1.438(3) .
N410 C412 1.430(3) .
C411 N413 1.447(3) .
C412 N415 1.443(3) .
N413 C417 1.359(3) .
N413 C414 1.435(3) .
C414 N415 1.453(3) .
C414 C421 1.547(4) .
N415 C419 1.368(3) .
O416 C417 1.226(3) .
O416 Na12 2.3741(18) .
C417 N420 1.383(3) .
O418 C419 1.220(3) .
O418 Na8 2.2555(19) .
C419 N422 1.369(3) .
N420 C423 1.445(3) .
N420 C421 1.449(3) .
C421 N422 1.442(3) .
N422 C424 1.447(3) .
C423 N425 1.468(3) .
C424 N427 1.436(3) .
N425 C429 1.381(3) .
N425 C426 1.474(3) .
C426 N427 1.434(4) .
C426 C433 1.542(4) .
N427 C431 1.368(4) .
O428 C429 1.225(3) .
C429 N432 1.364(3) .
O430 C431 1.222(3) .
C431 N434 1.370(3) .
N432 C433 1.431(3) .
N432 C435 1.446(3) .
C433 N434 1.459(4) .
N434 C436 1.463(3) .
C435 N437 1.441(3) .
C436 N439 1.456(3) .
N437 C441 1.365(3) .
N437 C438 1.434(3) .
C438 N439 1.454(3) .
C438 C445 1.549(4) .
N439 C443 1.378(4) .
O440 C441 1.223(3) .
C441 N444 1.364(4) .
O442 C443 1.231(3) .
O442 Na11 2.680(2) .
C443 N446 1.370(3) .
N444 C447 1.444(3) .
N444 C445 1.453(3) .
C445 N446 1.439(3) .
N446 C448 1.448(3) .
C447 N449 1.432(3) .
C448 N451 1.448(3) .
N449 C453 1.374(4) .
N449 C450 1.437(3) .
C450 N451 1.449(3) .
C450 C457 1.550(4) .
N451 C455 1.371(3) .
O452 C453 1.227(3) .
C453 N456 1.351(4) .
O454 C455 1.234(3) .
O454 Na11 2.3315(19) .
O454 Na13 2.5524(19) .
C455 N458 1.336(3) .
N456 C457 1.447(4) .
C457 N458 1.431(3) .
C56 N501 1.447(3) .
C56 N601 1.451(3) .
N501 C505 1.360(3) .
N501 C502 1.440(3) .
C502 N503 1.440(3) .
C502 C509 1.549(4) .
N503 C507 1.348(4) .
O504 C505 1.223(3) .
O504 Na2 2.3346(18) .
C505 N508 1.371(3) .
O506 C507 1.231(3) .
C507 N510 1.364(3) .
N508 C511 1.443(3) .
N508 C509 1.462(3) .
C509 N510 1.443(3) .
N510 C512 1.440(3) .
C511 N513 1.443(3) .
C512 N515 1.450(3) .
N513 C517 1.372(3) .
N513 C514 1.447(3) .
C514 N515 1.448(3) .
C514 C521 1.543(4) .
N515 C519 1.366(3) .
O516 C517 1.228(3) .
O516 Na2 2.3262(19) .
C517 N520 1.369(3) .
O518 C519 1.225(3) .
O518 Na4 2.2669(18) .
C519 N522 1.373(3) .
N520 C523 1.436(3) .
N520 C521 1.447(3) .
C521 N522 1.432(3) .
N522 C524 1.454(3) .
C523 N525 1.450(3) .
C524 N527 1.450(3) .
N525 C529 1.378(3) .
N525 C526 1.453(3) .
C526 N527 1.440(3) .
C526 C533 1.545(4) .
N527 C531 1.365(3) .
O528 C529 1.220(3) .
C529 N532 1.368(4) .
O530 C531 1.225(3) .
C531 N534 1.372(3) .
N532 C533 1.434(4) .
N532 C535 1.441(3) .
C533 N534 1.469(3) .
N534 C536 1.460(3) .
C535 N537 1.446(4) .
C536 N539 1.450(3) .
N537 C541 1.369(4) .
N537 C538 1.441(4) .
C538 N539 1.456(3) .
C538 C545 1.541(4) .
N539 C543 1.377(3) .
O540 C541 1.225(3) .
C541 N544 1.362(4) .
O542 C543 1.227(3) .
O542 Na7 2.4365(18) .
C543 N546 1.370(3) .
N544 C547 1.446(4) .
N544 C545 1.456(4) .
C545 N546 1.446(3) .
N546 C548 1.449(3) .
C547 N549 1.435(4) .
C548 N551 1.442(3) .
N549 C553 1.372(4) .
N549 C550 1.437(4) .
C550 N551 1.454(3) .
C550 C557 1.560(4) .
N551 C555 1.370(3) .
O552 C553 1.241(4) .
C553 N556 1.335(4) .
O554 C555 1.228(3) .
O554 Na7 2.4498(19) .
O554 Na1 2.4541(18) .
C555 N558 1.350(4) .
N556 C557 1.438(4) .
C557 N558 1.442(4) .
N601 C605 1.361(3) .
N601 C602 1.439(3) .
C602 N603 1.441(3) .
C602 C609 1.556(4) .
N603 C607 1.346(3) .
O604 C605 1.229(3) .
O604 Na6 2.3001(18) .
C605 N608 1.372(3) .
O606 C607 1.224(3) .
C607 N610 1.381(3) .
N608 C611 1.439(3) .
N608 C609 1.450(3) .
C609 N610 1.440(3) .
N610 C612 1.433(3) .
C611 N613 1.446(3) .
C612 N615 1.447(3) .
N613 C617 1.366(3) .
N613 C614 1.445(3) .
C614 N615 1.443(3) .
C614 C621 1.542(3) .
N615 C619 1.368(3) .
O616 C617 1.228(3) .
O616 Na6 2.4239(17) .
C617 N620 1.378(3) .
O618 C619 1.225(3) .
O618 Na1 2.2499(17) .
C619 N622 1.370(3) .
N620 C623 1.440(3) .
N620 C621 1.450(3) .
C621 N622 1.446(3) .
N622 C624 1.451(3) .
C623 N625 1.464(3) .
C624 N627 1.446(3) .
N625 C629 1.372(3) .
N625 C626 1.470(3) .
C626 N627 1.440(3) .
C626 C633 1.541(4) .
N627 C631 1.367(3) .
O628 C629 1.229(3) .
C629 N632 1.367(3) .
O630 C631 1.223(3) .
C631 N634 1.366(3) .
N632 C633 1.434(3) .
N632 C635 1.446(3) .
C633 N634 1.470(3) .
N634 C636 1.462(3) .
C635 N637 1.439(3) .
C636 N639 1.450(3) .
N637 C641 1.369(3) .
N637 C638 1.436(3) .
C638 N639 1.455(3) .
C638 C645 1.540(4) .
N639 C643 1.381(3) .
O640 C641 1.231(3) .
C641 N644 1.367(3) .
O642 C643 1.232(3) .
O642 Na5 2.5768(19) .
C643 N646 1.367(3) .
N644 C647 1.447(3) .
N644 C645 1.448(3) .
C645 N646 1.445(3) .
N646 C648 1.448(3) .
C647 N649 1.434(3) .
C648 N651 1.440(3) .
N649 C653 1.372(3) .
N649 C650 1.439(3) .
C650 N651 1.448(3) .
C650 C657 1.550(4) .
N651 C655 1.377(3) .
O652 C653 1.230(3) .
C653 N656 1.356(4) .
O654 C655 1.235(3) .
O654 Na5 2.3878(18) .
O654 Na4 2.5460(18) .
C655 N658 1.341(3) .
N656 C657 1.454(3) .
C657 N658 1.437(3) .
C78 N801 1.441(3) .
C78 N701 1.449(3) .
N701 C705 1.359(3) .
N701 C702 1.455(3) .
C702 N703 1.430(3) .
C702 C709 1.561(4) .
N703 C707 1.354(4) .
O704 C705 1.232(3) .
O704 Na4 2.2954(17) .
O704 Na5 2.3417(17) .
C705 N708 1.360(3) .
O706 C707 1.226(3) .
C707 N710 1.371(4) .
N708 C711 1.438(3) .
N708 C709 1.445(3) .
C709 N710 1.436(3) .
N710 C712 1.439(3) .
C711 N713 1.441(3) .
C712 N715 1.450(3) .
N713 C717 1.362(3) .
N713 C714 1.441(3) .
C714 N715 1.454(3) .
C714 C721 1.546(4) .
N715 C719 1.366(3) .
O716 C717 1.226(3) .
O716 Na4 2.3053(17) .
C717 N720 1.374(3) .
O718 C719 1.221(3) .
O718 Na6 2.2719(18) .
C719 N722 1.363(3) .
N720 C723 1.436(3) .
N720 C721 1.450(3) .
C721 N722 1.447(3) .
N722 C724 1.441(3) .
C723 N725 1.448(3) .
C724 N727 1.447(3) .
N725 C729 1.362(3) .
N725 C726 1.453(3) .
C726 N727 1.445(3) .
C726 C733 1.538(4) .
N727 C731 1.372(3) .
O728 C729 1.234(3) .
C729 N732 1.363(3) .
O730 C731 1.221(3) .
C731 N734 1.375(3) .
N732 C735 1.439(3) .
N732 C733 1.445(3) .
C733 N734 1.460(3) .
N734 C736 1.452(3) .
C735 N737 1.434(3) .
C736 N739 1.457(3) .
N737 C741 1.364(4) .
N737 C738 1.440(3) .
C738 N739 1.444(3) .
C738 C745 1.543(4) .
N739 C743 1.381(3) .
O740 C741 1.232(3) .
C741 N744 1.364(3) .
O742 C743 1.221(3) .
C743 N746 1.369(3) .
N744 C747 1.453(3) .
N744 C745 1.462(3) .
C745 N746 1.440(3) .
N746 C748 1.449(3) .
C747 N749 1.442(4) .
C748 N751 1.444(3) .
N749 C753 1.370(4) .
N749 C750 1.447(3) .
C750 N751 1.456(3) .
C750 C757 1.545(4) .
N751 C755 1.360(3) .
O752 C753 1.231(3) .
C753 N756 1.347(4) .
O754 C755 1.234(3) .
C755 N758 1.352(3) .
N756 C757 1.438(3) .
C757 N758 1.448(3) .
N801 C805 1.366(3) .
N801 C802 1.445(3) .
C802 N803 1.453(3) .
C802 C809 1.549(4) .
N803 C807 1.349(4) .
O804 C805 1.225(3) .
O804 Na1 2.3707(17) .
O804 Na7 2.3732(17) .
C805 N808 1.362(3) .
O806 C807 1.237(3) .
O806 Na2 2.665(2) .
C807 N810 1.365(4) .
N808 C811 1.435(3) .
N808 C809 1.450(3) .
C809 N810 1.442(3) .
N810 C812 1.441(4) .
C811 N813 1.443(3) .
C812 N815 1.448(4) .
N813 C817 1.366(3) .
N813 C814 1.439(3) .
C814 N815 1.452(4) .
C814 C821 1.546(4) .
N815 C819 1.364(3) .
O816 C817 1.225(3) .
O816 Na1 2.3312(19) .
C817 N820 1.377(4) .
O818 C819 1.232(3) .
O818 Na2 2.4221(19) .
C819 N822 1.364(4) .
N820 C823 1.431(4) .
N820 C821 1.446(3) .
C821 N822 1.448(3) .
N822 C824 1.454(3) .
C823 N825 1.458(3) .
C824 N827 1.445(3) .
N825 C829 1.364(3) .
N825 C826 1.450(3) .
C826 N827 1.448(3) .
C826 C833 1.547(4) .
N827 C831 1.371(3) .
O828 C829 1.231(3) .
C829 N832 1.360(3) .
O830 C831 1.221(3) .
O830 Na3 2.3102(17) .
C831 N834 1.377(3) .
N832 C833 1.442(3) .
N832 C835 1.453(3) .
C833 N834 1.455(3) .
N834 C836 1.457(3) .
C835 N837 1.443(3) .
C836 N839 1.450(3) .
N837 C841 1.364(3) .
N837 C838 1.448(3) .
C838 N839 1.452(3) .
C838 C845 1.543(3) .
N839 C843 1.376(3) .
O840 C841 1.222(3) .
C841 N844 1.378(3) .
O842 C843 1.222(3) .
C843 N846 1.368(3) .
N844 C847 1.450(3) .
N844 C845 1.452(3) .
C845 N846 1.448(3) .
N846 C848 1.455(3) .
C847 N849 1.444(3) .
C848 N851 1.454(3) .
N849 C853 1.363(3) .
N849 C850 1.450(3) .
C850 N851 1.453(3) .
C850 C857 1.558(4) .
N851 C855 1.369(3) .
O852 C853 1.230(3) .
C853 N856 1.346(3) .
O854 C855 1.233(3) .
O854 Na3 2.3797(17) 2
O854 Na6 2.5762(18) .
C855 N858 1.344(3) .
N856 C857 1.441(3) .
C857 N858 1.433(3) .
Na1 O2W 2.391(2) .
Na1 O1W 2.422(2) .
O1W Na7 2.394(2) .
Na2 O3W 2.426(3) .
Na2 O4W 2.460(3) .
Na3 O8W 2.273(11) .
Na3 O7W 2.311(10) .
Na3 O5W 2.347(2) .
Na3 O854 2.3797(17) 2
Na3 O6W 2.418(2) .
O6W Na6 2.480(2) 2
Na4 O9W 2.356(2) .
Na4 O10W 2.445(2) .
O10W Na5 2.439(2) .
Na5 O13W 2.302(10) .
Na5 O11W 2.376(3) .
Na5 O12W 2.429(6) .
Na6 O14W 2.392(2) .
Na6 O6W 2.480(2) 2
Na7 O18W 2.299(17) .
Na7 O15W 2.330(7) .
Na7 O17W 2.407(9) .
Na7 O16W 2.510(12) .
Na8 O19W 2.411(2) .
Na8 O20W 2.435(2) .
O19W Na14 2.399(2) .
Na9 O23W 2.260(9) .
Na9 O24W 2.300(17) .
Na9 O130 2.3108(17) 2_656
Na9 O21W 2.359(2) .
Na9 O22W 2.387(2) .
O22W Na12 2.474(2) .
Na10 O25W 2.429(3) .
Na10 O26W 2.468(3) .
Na11 O28W 2.339(3) .
Na11 O30W 2.372(13) .
Na11 O29W 2.408(5) .
Na11 O27W 2.489(3) .
O27W Na13 2.442(2) .
Na12 O31W 2.399(3) .
Na13 O33W 2.265(11) .
Na13 O32W 2.385(3) .
Na14 O35W 2.330(6) .
Na14 O34W 2.334(2) .
Na14 O36W 2.444(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N703 H703 O606 0.88 2.13 2.995(3) 169.4 .
N658 H658 O252 0.88 2.18 2.948(2) 145.6 2_666
N603 H603 O806 0.88 2.00 2.837(3) 159.5 .
N558 H558 O152 0.88 2.26 3.059(2) 151.0 2_556
N503 H503 O706 0.88 2.02 2.825(3) 152.1 .
N458 H458 O752 0.88 2.16 2.819(2) 131.2 2_666
N403 H403 O106 0.88 1.99 2.833(3) 160.7 .
N358 H358 O852 0.88 2.05 2.875(2) 154.9 2_556
N303 H303 O206 0.88 2.02 2.833(3) 152.3 .
N203 H203 O406 0.88 2.11 2.984(3) 170.4 .
N158 H158 O31W 0.88 2.17 2.945(2) 146.3 .
N103 H103 O306 0.88 2.41 3.276(4) 167.0 .
N803 H803 O506 0.88 2.50 3.365(4) 167.9 .
N858 H858 O14W 0.88 2.14 2.923(2) 147.5 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N201 C12 N101 C105 -114.6(3)
N201 C12 N101 C102 88.3(3)
C105 N101 C102 N103 107.4(3)
C12 N101 C102 N103 -93.7(3)
C105 N101 C102 C109 -4.1(3)
C12 N101 C102 C109 154.7(2)
N101 C102 N103 C107 -116.0(3)
C109 C102 N103 C107 -3.9(3)
C12 N101 C105 O104 18.6(4)
C102 N101 C105 O104 178.0(2)
C12 N101 C105 N108 -159.1(2)
C102 N101 C105 N108 0.4(3)
C102 N103 C107 O106 -178.1(3)
C102 N103 C107 N110 0.2(3)
O104 C105 N108 C111 -1.5(4)
N101 C105 N108 C111 176.1(2)
O104 C105 N108 C109 -173.6(2)
N101 C105 N108 C109 4.1(3)
C105 N108 C109 N110 -118.0(3)
C111 N108 C109 N110 70.2(3)
C105 N108 C109 C102 -6.3(3)
C111 N108 C109 C102 -178.1(2)
N101 C102 C109 N110 126.7(2)
N103 C102 C109 N110 5.8(3)
N101 C102 C109 N108 6.0(3)
N103 C102 C109 N108 -114.9(2)
O106 C107 N110 C112 -1.7(4)
N103 C107 N110 C112 180.0(2)
O106 C107 N110 C109 -177.6(3)
N103 C107 N110 C109 4.2(3)
N108 C109 N110 C107 104.9(3)
C102 C109 N110 C107 -6.3(3)
N108 C109 N110 C112 -70.8(3)
C102 C109 N110 C112 177.9(2)
C105 N108 C111 N113 102.6(3)
C109 N108 C111 N113 -86.4(3)
C107 N110 C112 N115 -86.8(3)
C109 N110 C112 N115 88.6(3)
N108 C111 N113 C117 -97.1(3)
N108 C111 N113 C114 88.1(3)
C117 N113 C114 N115 110.0(3)
C111 N113 C114 N115 -74.7(3)
C117 N113 C114 C121 -2.1(3)
C111 N113 C114 C121 173.2(2)
N113 C114 N115 C119 -116.9(3)
C121 C114 N115 C119 -5.0(3)
N113 C114 N115 C112 74.0(3)
C121 C114 N115 C112 -174.2(2)
N110 C112 N115 C119 103.3(3)
N110 C112 N115 C114 -88.9(3)
C114 N113 C117 O116 178.9(2)
C111 N113 C117 O116 3.6(4)
C114 N113 C117 N120 0.4(3)
C111 N113 C117 N120 -174.9(2)
C114 N115 C119 O118 -172.6(3)
C112 N115 C119 O118 -3.7(4)
C114 N115 C119 N122 6.4(3)
C112 N115 C119 N122 175.3(2)
O116 C117 N120 C123 -18.7(4)
N113 C117 N120 C123 159.8(2)
O116 C117 N120 C121 -176.8(2)
N113 C117 N120 C121 1.7(3)
C117 N120 C121 N122 -114.3(3)
C123 N120 C121 N122 88.0(3)
C117 N120 C121 C114 -2.9(3)
C123 N120 C121 C114 -160.6(2)
N113 C114 C121 N120 2.8(3)
N115 C114 C121 N120 -117.8(2)
N113 C114 C121 N122 122.3(2)
N115 C114 C121 N122 1.7(3)
O118 C119 N122 C124 9.0(4)
N115 C119 N122 C124 -170.0(2)
O118 C119 N122 C121 173.9(3)
N115 C119 N122 C121 -5.1(3)
N120 C121 N122 C119 113.8(3)
C114 C121 N122 C119 2.0(3)
N120 C121 N122 C124 -80.9(3)
C114 C121 N122 C124 167.3(2)
C117 N120 C123 N125 117.2(3)
C121 N120 C123 N125 -87.0(3)
C119 N122 C124 N127 -116.8(3)
C121 N122 C124 N127 79.7(3)
N120 C123 N125 C129 -119.8(3)
N120 C123 N125 C126 80.8(3)
C129 N125 C126 N127 117.8(2)
C123 N125 C126 N127 -80.9(3)
C129 N125 C126 C133 5.8(3)
C123 N125 C126 C133 167.0(2)
N122 C124 N127 C131 118.3(3)
N122 C124 N127 C126 -85.5(3)
N125 C126 N127 C131 -115.6(2)
C133 C126 N127 C131 -3.8(3)
N125 C126 N127 C124 86.2(3)
C133 C126 N127 C124 -162.1(2)
C126 N125 C129 O128 172.9(3)
C123 N125 C129 O128 11.6(4)
C126 N125 C129 N132 -7.3(3)
C123 N125 C129 N132 -168.6(2)
C124 N127 C131 O130 -14.4(4)
C126 N127 C131 O130 -173.0(2)
C124 N127 C131 N134 166.7(2)
C126 N127 C131 N134 8.1(3)
O128 C129 N132 C133 -174.3(2)
N125 C129 N132 C133 5.9(3)
O128 C129 N132 C135 -9.5(4)
N125 C129 N132 C135 170.7(2)
C129 N132 C133 N134 -113.8(3)
C135 N132 C133 N134 81.3(3)
C129 N132 C133 C126 -2.2(3)
C135 N132 C133 C126 -167.1(2)
N125 C126 C133 N132 -2.0(3)
N127 C126 C133 N132 -121.7(2)
N125 C126 C133 N134 118.1(2)
N127 C126 C133 N134 -1.5(2)
O130 C131 N134 C133 171.9(2)
N127 C131 N134 C133 -9.2(3)
O130 C131 N134 C136 13.9(4)
N127 C131 N134 C136 -167.2(2)
N132 C133 N134 C131 118.1(2)
C126 C133 N134 C131 6.5(3)
N132 C133 N134 C136 -84.3(3)
C126 C133 N134 C136 164.0(2)
C129 N132 C135 N137 114.8(3)
C133 N132 C135 N137 -81.9(3)
C131 N134 C136 N139 -119.8(3)
C133 N134 C136 N139 84.6(3)
N132 C135 N137 C141 -120.1(3)
N132 C135 N137 C138 86.0(3)
C141 N137 C138 N139 118.2(2)
C135 N137 C138 N139 -85.8(3)
C141 N137 C138 C145 6.5(3)
C135 N137 C138 C145 162.5(2)
N134 C136 N139 C143 116.5(3)
N134 C136 N139 C138 -82.2(3)
N137 C138 N139 C143 -114.5(2)
C145 C138 N139 C143 -2.9(3)
N137 C138 N139 C136 82.4(3)
C145 C138 N139 C136 -165.9(2)
C138 N137 C141 O140 172.3(2)
C135 N137 C141 O140 15.9(4)
C138 N137 C141 N144 -9.7(3)
C135 N137 C141 N144 -166.1(2)
C136 N139 C143 O142 -12.7(4)
C138 N139 C143 O142 -175.7(2)
C136 N139 C143 N146 169.0(2)
C138 N139 C143 N146 6.0(3)
O140 C141 N144 C147 -23.2(4)
N137 C141 N144 C147 158.8(2)
O140 C141 N144 C145 -173.2(3)
N137 C141 N144 C145 8.8(3)
C141 N144 C145 N146 -116.6(2)
C147 N144 C145 N146 92.9(3)
C141 N144 C145 C138 -4.5(3)
C147 N144 C145 C138 -155.1(2)
N137 C138 C145 N146 118.4(2)
N139 C138 C145 N146 -1.1(2)
N137 C138 C145 N144 -1.1(3)
N139 C138 C145 N144 -120.6(2)
O142 C143 N146 C145 174.9(2)
N139 C143 N146 C145 -6.8(3)
O142 C143 N146 C148 16.3(4)
N139 C143 N146 C148 -165.4(2)
N144 C145 N146 C143 116.9(2)
C138 C145 N146 C143 4.8(3)
N144 C145 N146 C148 -84.5(3)
C138 C145 N146 C148 163.4(2)
C141 N144 C147 N149 127.2(3)
C145 N144 C147 N149 -85.3(3)
C143 N146 C148 N151 -128.2(2)
C145 N146 C148 N151 75.3(3)
N144 C147 N149 C153 -120.0(3)
N144 C147 N149 C150 78.5(3)
C153 N149 C150 N151 113.1(3)
C147 N149 C150 N151 -83.8(3)
C153 N149 C150 C157 1.7(3)
C147 N149 C150 C157 164.7(2)
N149 C150 N151 C155 -112.3(2)
C157 C150 N151 C155 -1.6(3)
N149 C150 N151 C148 90.3(3)
C157 C150 N151 C148 -159.0(2)
N146 C148 N151 C155 122.5(3)
N146 C148 N151 C150 -82.7(3)
C147 N149 C153 O152 11.3(4)
C150 N149 C153 O152 174.4(3)
C147 N149 C153 N156 -168.0(2)
C150 N149 C153 N156 -4.9(3)
C150 N151 C155 O154 179.3(2)
C148 N151 C155 O154 -23.3(4)
C150 N151 C155 N158 0.2(3)
C148 N151 C155 N158 157.7(2)
O152 C153 N156 C157 -173.0(3)
N149 C153 N156 C157 6.3(3)
C153 N156 C157 N158 -116.5(3)
C153 N156 C157 C150 -5.1(3)
N151 C150 C157 N158 2.3(3)
N149 C150 C157 N158 121.2(2)
N151 C150 C157 N156 -117.0(2)
N149 C150 C157 N156 1.9(3)
O154 C155 N158 C157 -177.5(3)
N151 C155 N158 C157 1.5(3)
N156 C157 N158 C155 109.1(3)
C150 C157 N158 C155 -2.4(3)
N101 C12 N201 C205 -138.1(2)
N101 C12 N201 C202 66.0(3)
C205 N201 C202 N203 115.0(3)
C12 N201 C202 N203 -87.1(3)
C205 N201 C202 C209 3.6(3)
C12 N201 C202 C209 161.5(2)
N201 C202 N203 C207 -112.1(3)
C209 C202 N203 C207 -0.6(3)
C12 N201 C205 O204 14.1(4)
C202 N201 C205 O204 172.3(2)
C12 N201 C205 N208 -163.8(2)
C202 N201 C205 N208 -5.6(3)
C202 N203 C207 O206 -177.9(3)
C202 N203 C207 N210 -0.1(3)
O204 C205 N208 C211 1.4(4)
N201 C205 N208 C211 179.3(2)
O204 C205 N208 C209 -172.7(2)
N201 C205 N208 C209 5.3(3)
C205 N208 C209 N210 -114.8(3)
C211 N208 C209 N210 71.3(3)
C205 N208 C209 C202 -2.8(3)
C211 N208 C209 C202 -176.7(2)
N203 C202 C209 N210 1.1(3)
N201 C202 C209 N210 120.6(2)
N203 C202 C209 N208 -120.0(2)
N201 C202 C209 N208 -0.4(3)
O206 C207 N210 C212 5.7(4)
N203 C207 N210 C212 -172.2(2)
O206 C207 N210 C209 178.7(3)
N203 C207 N210 C209 0.9(3)
N208 C209 N210 C207 110.6(3)
C202 C209 N210 C207 -1.2(3)
N208 C209 N210 C212 -76.4(3)
C202 C209 N210 C212 171.8(2)
C205 N208 C211 N213 103.9(3)
C209 N208 C211 N213 -82.7(3)
C207 N210 C212 N215 -98.2(3)
C209 N210 C212 N215 89.6(3)
N208 C211 N213 C217 -90.9(3)
N208 C211 N213 C214 89.1(3)
C217 N213 C214 N215 102.8(3)
C211 N213 C214 N215 -77.2(3)
C217 N213 C214 C221 -8.5(3)
C211 N213 C214 C221 171.5(2)
N210 C212 N215 C219 108.5(3)
N210 C212 N215 C214 -84.3(3)
N213 C214 N215 C219 -120.1(3)
C221 C214 N215 C219 -8.6(3)
N213 C214 N215 C212 71.6(3)
C221 C214 N215 C212 -176.8(2)
C214 N213 C217 O216 -177.6(3)
C211 N213 C217 O216 2.4(4)
C214 N213 C217 N220 3.8(3)
C211 N213 C217 N220 -176.2(2)
C212 N215 C219 O218 -4.1(4)
C214 N215 C219 O218 -172.6(3)
C212 N215 C219 N222 172.8(2)
C214 N215 C219 N222 4.2(3)
O216 C217 N220 C223 -19.4(4)
N213 C217 N220 C223 159.2(2)
O216 C217 N220 C221 -175.5(3)
N213 C217 N220 C221 3.1(3)
C217 N220 C221 N222 -119.2(3)
C223 N220 C221 N222 85.1(3)
C217 N220 C221 C214 -8.0(3)
C223 N220 C221 C214 -163.7(2)
N213 C214 C221 N222 129.2(2)
N215 C214 C221 N222 9.1(3)
N213 C214 C221 N220 9.4(3)
N215 C214 C221 N220 -110.6(2)
O218 C219 N222 C224 -2.4(4)
N215 C219 N222 C224 -179.3(2)
O218 C219 N222 C221 179.4(3)
N215 C219 N222 C221 2.5(3)
N220 C221 N222 C219 103.6(3)
C214 C221 N222 C219 -7.5(3)
N220 C221 N222 C224 -74.5(3)
C214 C221 N222 C224 174.4(2)
C217 N220 C223 N225 116.3(3)
C221 N220 C223 N225 -90.1(3)
C219 N222 C224 N227 -100.7(3)
C221 N222 C224 N227 77.3(3)
N220 C223 N225 C229 -120.9(3)
N220 C223 N225 C226 81.8(3)
C229 N225 C226 N227 120.9(3)
C223 N225 C226 N227 -79.9(3)
C229 N225 C226 C233 9.6(3)
C223 N225 C226 C233 168.8(2)
N222 C224 N227 C231 114.4(3)
N222 C224 N227 C226 -86.8(3)
N225 C226 N227 C231 -112.4(3)
C233 C226 N227 C231 -1.3(3)
N225 C226 N227 C224 86.8(3)
C233 C226 N227 C224 -162.0(2)
C223 N225 C229 O228 11.6(5)
C226 N225 C229 O228 170.8(3)
C223 N225 C229 N232 -168.5(2)
C226 N225 C229 N232 -9.3(3)
C224 N227 C231 O230 -12.2(4)
C226 N227 C231 O230 -172.8(3)
C224 N227 C231 N234 168.6(2)
C226 N227 C231 N234 8.0(3)
O228 C229 N232 C235 -15.0(5)
N225 C229 N232 C235 165.1(3)
O228 C229 N232 C233 -175.4(3)
N225 C229 N232 C233 4.7(3)
C229 N232 C233 N234 -111.0(3)
C235 N232 C233 N234 88.5(3)
C229 N232 C233 C226 1.2(3)
C235 N232 C233 C226 -159.3(3)
N227 C226 C233 N234 -5.5(3)
N225 C226 C233 N234 114.0(2)
N227 C226 C233 N232 -125.7(2)
N225 C226 C233 N232 -6.1(3)
O230 C231 N234 C236 15.5(4)
N227 C231 N234 C236 -165.3(2)
O230 C231 N234 C233 168.9(3)
N227 C231 N234 C233 -12.0(3)
N232 C233 N234 C231 122.6(3)
C226 C233 N234 C231 10.8(3)
N232 C233 N234 C236 -84.3(3)
C226 C233 N234 C236 163.8(2)
C229 N232 C235 N237 118.8(3)
C233 N232 C235 N237 -82.7(4)
C231 N234 C236 N239 -130.0(3)
C233 N234 C236 N239 79.4(4)
N232 C235 N237 C241 -119.2(3)
N232 C235 N237 C238 79.6(4)
C241 N237 C238 N239 112.0(3)
C235 N237 C238 N239 -85.1(3)
C241 N237 C238 C245 0.2(3)
C235 N237 C238 C245 163.2(3)
N237 C238 N239 C243 -119.0(3)
C245 C238 N239 C243 -7.2(3)
N237 C238 N239 C236 89.5(3)
C245 C238 N239 C236 -158.7(2)
N234 C236 N239 C243 126.2(3)
N234 C236 N239 C238 -84.7(3)
C235 N237 C241 O240 13.7(5)
C238 N237 C241 O240 176.7(3)
C235 N237 C241 N244 -167.0(3)
C238 N237 C241 N244 -4.0(3)
C238 N239 C243 O242 -173.0(3)
C236 N239 C243 O242 -21.0(4)
C238 N239 C243 N246 8.2(3)
C236 N239 C243 N246 160.1(2)
O240 C241 N244 C245 -174.3(3)
N237 C241 N244 C245 6.4(3)
O240 C241 N244 C247 -15.0(5)
N237 C241 N244 C247 165.7(3)
C241 N244 C245 N246 -118.1(3)
C247 N244 C245 N246 82.7(3)
C241 N244 C245 C238 -6.0(3)
C247 N244 C245 C238 -165.3(3)
N237 C238 C245 N246 122.6(2)
N239 C238 C245 N246 3.6(3)
N237 C238 C245 N244 3.3(3)
N239 C238 C245 N244 -115.6(2)
O242 C243 N246 C245 175.6(3)
N239 C243 N246 C245 -5.6(3)
O242 C243 N246 C248 13.1(5)
N239 C243 N246 C248 -168.1(2)
N244 C245 N246 C243 112.8(3)
C238 C245 N246 C243 1.0(3)
N244 C245 N246 C248 -84.4(3)
C238 C245 N246 C248 163.8(2)
C241 N244 C247 N249 119.1(3)
C245 N244 C247 N249 -83.9(4)
C243 N246 C248 N251 -113.4(3)
C245 N246 C248 N251 85.7(3)
N244 C247 N249 C253 -103.8(3)
N244 C247 N249 C250 86.4(4)
C253 N249 C250 N251 106.5(3)
C247 N249 C250 N251 -82.7(4)
C253 N249 C250 C257 -3.8(3)
C247 N249 C250 C257 167.0(3)
N246 C248 N251 C255 118.4(3)
N246 C248 N251 C250 -82.1(3)
N249 C250 N251 C255 -120.1(3)
C257 C250 N251 C255 -9.3(3)
N249 C250 N251 C248 78.6(4)
C257 C250 N251 C248 -170.6(3)
C247 N249 C253 O252 8.5(5)
C250 N249 C253 O252 179.3(3)
C247 N249 C253 N256 -172.0(3)
C250 N249 C253 N256 -1.1(3)
C248 N251 C255 O254 -11.2(4)
C250 N251 C255 O254 -172.9(3)
C248 N251 C255 N258 169.1(2)
C250 N251 C255 N258 7.4(3)
O252 C253 N256 C257 -174.3(3)
N249 C253 N256 C257 6.2(3)
C253 N256 C257 N258 -119.4(3)
C253 N256 C257 C250 -8.1(3)
N249 C250 C257 N258 126.5(2)
N251 C250 C257 N258 7.5(3)
N249 C250 C257 N256 6.7(3)
N251 C250 C257 N256 -112.3(2)
O254 C255 N258 C257 178.4(3)
N251 C255 N258 C257 -1.9(4)
N256 C257 N258 C255 106.8(3)
C250 C257 N258 C255 -3.8(3)
N401 C34 N301 C305 111.2(3)
N401 C34 N301 C302 -74.8(3)
C305 N301 C302 N303 -105.0(3)
C34 N301 C302 N303 80.5(3)
C305 N301 C302 C309 5.5(3)
C34 N301 C302 C309 -169.1(2)
N301 C302 N303 C307 114.5(3)
C309 C302 N303 C307 3.4(3)
C302 N301 C305 O304 179.2(3)
C34 N301 C305 O304 -6.2(4)
C302 N301 C305 N308 -1.8(3)
C34 N301 C305 N308 172.8(2)
C302 N303 C307 O306 -176.8(3)
C302 N303 C307 N310 2.5(4)
O304 C305 N308 C311 6.8(4)
N301 C305 N308 C311 -172.2(2)
O304 C305 N308 C309 175.9(2)
N301 C305 N308 C309 -3.1(3)
C305 N308 C309 N310 117.1(3)
C311 N308 C309 N310 -74.2(3)
C305 N308 C309 C302 6.2(3)
C311 N308 C309 C302 174.9(2)
N301 C302 C309 N310 -126.3(2)
N303 C302 C309 N310 -7.4(3)
N301 C302 C309 N308 -6.6(3)
N303 C302 C309 N308 112.3(2)
O306 C307 N310 C312 -7.4(5)
N303 C307 N310 C312 173.3(2)
O306 C307 N310 C309 171.3(3)
N303 C307 N310 C309 -8.0(3)
N308 C309 N310 C307 -101.0(3)
C302 C309 N310 C307 9.7(3)
N308 C309 N310 C312 77.7(3)
C302 C309 N310 C312 -171.7(2)
C305 N308 C311 N313 -109.9(3)
C309 N308 C311 N313 82.4(3)
C307 N310 C312 N315 92.9(3)
C309 N310 C312 N315 -85.7(3)
N308 C311 N313 C317 104.3(3)
N308 C311 N313 C314 -85.9(3)
C317 N313 C314 N315 -109.0(3)
C311 N313 C314 N315 80.3(3)
C317 N313 C314 C321 2.7(3)
C311 N313 C314 C321 -168.0(2)
N313 C314 N315 C319 117.6(3)
C321 C314 N315 C319 6.0(3)
N313 C314 N315 C312 -78.7(3)
C321 C314 N315 C312 169.7(2)
N310 C312 N315 C319 -114.3(3)
N310 C312 N315 C314 83.5(3)
C314 N313 C317 O316 -177.2(3)
C311 N313 C317 O316 -6.4(4)
C314 N313 C317 N320 1.5(3)
C311 N313 C317 N320 172.3(2)
C314 N315 C319 O318 174.6(3)
C312 N315 C319 O318 10.7(4)
C314 N315 C319 N322 -5.2(3)
C312 N315 C319 N322 -169.2(2)
O316 C317 N320 C323 14.0(4)
N313 C317 N320 C323 -164.8(2)
O316 C317 N320 C321 173.1(3)
N313 C317 N320 C321 -5.6(3)
C317 N320 C321 N322 118.7(3)
C323 N320 C321 N322 -81.8(3)
C317 N320 C321 C314 7.1(3)
C323 N320 C321 C314 166.5(2)
N315 C314 C321 N320 114.6(2)
N313 C314 C321 N320 -5.5(3)
N315 C314 C321 N322 -4.4(3)
N313 C314 C321 N322 -124.5(2)
O318 C319 N322 C324 -14.6(4)
N315 C319 N322 C324 165.3(2)
O318 C319 N322 C321 -177.8(3)
N315 C319 N322 C321 2.0(3)
N320 C321 N322 C319 -109.7(3)
C314 C321 N322 C319 1.6(3)
N320 C321 N322 C324 87.3(3)
C314 C321 N322 C324 -161.4(2)
C317 N320 C323 N325 -119.8(3)
C321 N320 C323 N325 82.7(3)
C319 N322 C324 N327 112.5(3)
C321 N322 C324 N327 -86.1(3)
N320 C323 N325 C329 127.6(3)
N320 C323 N325 C326 -86.3(3)
C329 N325 C326 N327 -126.3(3)
C323 N325 C326 N327 85.1(3)
C329 N325 C326 C333 -15.4(3)
C323 N325 C326 C333 -164.1(2)
N325 C326 N327 C331 101.8(3)
C333 C326 N327 C331 -9.0(3)
N325 C326 N327 C324 -79.8(3)
C333 C326 N327 C324 169.4(2)
N322 C324 N327 C331 -102.6(3)
N322 C324 N327 C326 79.2(3)
C323 N325 C329 O328 -19.6(4)
C326 N325 C329 O328 -169.3(3)
C323 N325 C329 N332 160.2(2)
C326 N325 C329 N332 10.6(3)
C326 N327 C331 O330 179.4(3)
C324 N327 C331 O330 1.1(4)
C326 N327 C331 N334 -1.7(3)
C324 N327 C331 N334 179.9(2)
O328 C329 N332 C333 179.4(3)
N325 C329 N332 C333 -0.4(3)
O328 C329 N332 C335 9.2(5)
N325 C329 N332 C335 -170.7(3)
C329 N332 C333 N334 101.9(3)
C335 N332 C333 N334 -88.0(3)
C329 N332 C333 C326 -9.0(3)
C335 N332 C333 C326 161.1(3)
N327 C326 C333 N332 134.0(2)
N325 C326 C333 N332 14.1(3)
N327 C326 C333 N334 15.4(3)
N325 C326 C333 N334 -104.6(2)
O330 C331 N334 C336 -17.0(4)
N327 C331 N334 C336 164.1(2)
O330 C331 N334 C333 -168.4(3)
N327 C331 N334 C333 12.8(3)
N332 C333 N334 C331 -128.6(3)
C326 C333 N334 C331 -17.6(3)
N332 C333 N334 C336 81.0(3)
C326 C333 N334 C336 -168.0(2)
C329 N332 C335 N337 -105.7(3)
C333 N332 C335 N337 85.2(4)
C331 N334 C336 N339 132.4(2)
C333 N334 C336 N339 -79.9(3)
N332 C335 N337 C341 117.3(3)
N332 C335 N337 C338 -80.0(4)
C341 N337 C338 N339 -109.7(3)
C335 N337 C338 N339 86.1(3)
C341 N337 C338 C345 2.7(3)
C335 N337 C338 C345 -161.5(2)
N334 C336 N339 C343 -128.6(3)
N334 C336 N339 C338 86.5(3)
N337 C338 N339 C343 120.8(3)
C345 C338 N339 C343 9.1(3)
N337 C338 N339 C336 -91.0(3)
C345 C338 N339 C336 157.3(2)
C338 N337 C341 O340 -179.3(3)
C335 N337 C341 O340 -15.1(5)
C338 N337 C341 N344 0.4(3)
C335 N337 C341 N344 164.5(3)
C336 N339 C343 O342 23.3(4)
C338 N339 C343 O342 171.2(3)
C336 N339 C343 N346 -157.9(2)
C338 N339 C343 N346 -10.1(3)
O340 C341 N344 C347 15.2(4)
N337 C341 N344 C347 -164.4(2)
O340 C341 N344 C345 176.1(3)
N337 C341 N344 C345 -3.5(3)
C341 N344 C345 N346 116.1(2)
C347 N344 C345 N346 -83.3(3)
C341 N344 C345 C338 5.0(3)
C347 N344 C345 C338 165.6(2)
N337 C338 C345 N346 -123.3(2)
N339 C338 C345 N346 -4.7(3)
N337 C338 C345 N344 -4.4(3)
N339 C338 C345 N344 114.2(2)
O342 C343 N346 C348 -11.8(4)
N339 C343 N346 C348 169.5(2)
O342 C343 N346 C345 -174.4(3)
N339 C343 N346 C345 6.8(3)
N344 C345 N346 C343 -112.7(3)
C338 C345 N346 C343 -1.0(3)
N344 C345 N346 C348 84.2(3)
C338 C345 N346 C348 -164.2(2)
C341 N344 C347 N349 -119.0(3)
C345 N344 C347 N349 82.4(3)
C343 N346 C348 N351 114.2(3)
C345 N346 C348 N351 -84.7(3)
N344 C347 N349 C353 110.2(3)
N344 C347 N349 C350 -83.7(3)
C353 N349 C350 N351 -108.9(3)
C347 N349 C350 N351 83.7(3)
C353 N349 C350 C357 1.8(3)
C347 N349 C350 C357 -165.5(2)
N346 C348 N351 C355 -114.4(3)
N346 C348 N351 C350 83.3(3)
N349 C350 N351 C355 113.6(2)
C357 C350 N351 C355 2.6(3)
N349 C350 N351 C348 -82.4(3)
C357 C350 N351 C348 166.7(2)
C350 N349 C353 O352 -178.1(3)
C347 N349 C353 O352 -10.8(4)
C350 N349 C353 N356 3.2(3)
C347 N349 C353 N356 170.5(2)
C348 N351 C355 O354 17.4(4)
C350 N351 C355 O354 -178.5(2)
C348 N351 C355 N358 -162.7(2)
C350 N351 C355 N358 1.4(3)
O352 C353 N356 C357 173.9(3)
N349 C353 N356 C357 -7.4(3)
C353 N356 C357 N358 119.2(3)
C353 N356 C357 C350 8.3(3)
N349 C350 C357 N358 -124.2(2)
N351 C350 C357 N358 -5.3(3)
N349 C350 C357 N356 -5.7(3)
N351 C350 C357 N356 113.2(2)
O354 C355 N358 C357 174.5(2)
N351 C355 N358 C357 -5.4(3)
N356 C357 N358 C355 -103.6(3)
C350 C357 N358 C355 6.8(3)
N301 C34 N401 C405 106.2(3)
N301 C34 N401 C402 -88.9(3)
C405 N401 C402 N403 -108.7(3)
C34 N401 C402 N403 84.9(3)
C405 N401 C402 C409 1.6(3)
C34 N401 C402 C409 -164.7(2)
N401 C402 N403 C407 112.7(3)
C409 C402 N403 C407 2.1(3)
C402 N401 C405 O404 -177.5(2)
C34 N401 C405 O404 -11.3(4)
C402 N401 C405 N408 1.1(3)
C34 N401 C405 N408 167.3(2)
C402 N403 C407 O406 -179.1(3)
C402 N403 C407 N410 2.7(3)
O404 C405 N408 C411 5.6(4)
N401 C405 N408 C411 -173.0(2)
O404 C405 N408 C409 174.9(3)
N401 C405 N408 C409 -3.7(3)
C405 N408 C409 N410 116.0(3)
C411 N408 C409 N410 -75.0(3)
C405 N408 C409 C402 4.5(3)
C411 N408 C409 C402 173.5(2)
N403 C402 C409 N410 -5.8(3)
N401 C402 C409 N410 -124.2(2)
N403 C402 C409 N408 114.9(2)
N401 C402 C409 N408 -3.5(3)
O406 C407 N410 C412 -3.5(4)
N403 C407 N410 C412 174.7(2)
O406 C407 N410 C409 174.8(3)
N403 C407 N410 C409 -7.0(3)
N408 C409 N410 C407 -103.4(3)
C402 C409 N410 C407 7.9(3)
N408 C409 N410 C412 74.8(3)
C402 C409 N410 C412 -173.8(2)
C405 N408 C411 N413 -107.7(3)
C409 N408 C411 N413 84.2(3)
C407 N410 C412 N415 94.4(3)
C409 N410 C412 N415 -83.6(3)
N408 C411 N413 C417 103.9(3)
N408 C411 N413 C414 -84.1(3)
C417 N413 C414 N415 -109.2(3)
C411 N413 C414 N415 77.9(3)
C417 N413 C414 C421 2.9(3)
C411 N413 C414 C421 -170.0(2)
N410 C412 N415 C419 -115.8(3)
N410 C412 N415 C414 85.2(3)
N413 C414 N415 C419 119.3(2)
C421 C414 N415 C419 7.0(3)
N413 C414 N415 C412 -79.8(3)
C421 C414 N415 C412 168.0(2)
C414 N413 C417 O416 -176.7(2)
C411 N413 C417 O416 -3.9(4)
C414 N413 C417 N420 2.7(3)
C411 N413 C417 N420 175.4(2)
C412 N415 C419 O418 13.5(4)
C414 N415 C419 O418 174.5(3)
C412 N415 C419 N422 -166.6(2)
C414 N415 C419 N422 -5.5(3)
O416 C417 N420 C423 19.5(4)
N413 C417 N420 C423 -159.8(2)
O416 C417 N420 C421 171.7(2)
N413 C417 N420 C421 -7.6(3)
C417 N420 C421 N422 120.9(2)
C423 N420 C421 N422 -86.2(3)
C417 N420 C421 C414 9.0(3)
C423 N420 C421 C414 161.8(2)
N413 C414 C421 N422 -126.5(2)
N415 C414 C421 N422 -5.6(3)
N413 C414 C421 N420 -6.9(3)
N415 C414 C421 N420 113.9(2)
O418 C419 N422 C421 -178.6(2)
N415 C419 N422 C421 1.4(3)
O418 C419 N422 C424 -15.5(4)
N415 C419 N422 C424 164.5(2)
N420 C421 N422 C419 -109.0(3)
C414 C421 N422 C419 2.8(3)
N420 C421 N422 C424 88.1(3)
C414 C421 N422 C424 -160.0(2)
C417 N420 C423 N425 -127.5(3)
C421 N420 C423 N425 82.8(3)
C419 N422 C424 N427 116.6(3)
C421 N422 C424 N427 -82.2(3)
N420 C423 N425 C429 133.9(3)
N420 C423 N425 C426 -83.3(3)
C429 N425 C426 N427 -129.0(2)
C423 N425 C426 N427 85.2(3)
C429 N425 C426 C433 -18.5(3)
C423 N425 C426 C433 -164.2(2)
N425 C426 N427 C431 98.7(3)
C433 C426 N427 C431 -11.9(3)
N425 C426 N427 C424 -83.4(3)
C433 C426 N427 C424 165.9(2)
N422 C424 N427 C431 -103.2(3)
N422 C424 N427 C426 79.1(3)
C423 N425 C429 O428 -21.3(4)
C426 N425 C429 O428 -168.2(3)
C423 N425 C429 N432 159.9(2)
C426 N425 C429 N432 13.0(3)
C426 N427 C431 O430 -177.4(3)
C424 N427 C431 O430 4.7(4)
C426 N427 C431 N434 1.6(3)
C424 N427 C431 N434 -176.2(2)
O428 C429 N432 C433 180.0(3)
N425 C429 N432 C433 -1.2(3)
O428 C429 N432 C435 6.2(4)
N425 C429 N432 C435 -175.0(2)
C429 N432 C433 N434 100.6(3)
C435 N432 C433 N434 -85.6(3)
C429 N432 C433 C426 -10.1(3)
C435 N432 C433 C426 163.6(2)
N427 C426 C433 N432 136.3(2)
N425 C426 C433 N432 16.5(3)
N427 C426 C433 N434 16.7(3)
N425 C426 C433 N434 -103.1(2)
O430 C431 N434 C433 -170.4(3)
N427 C431 N434 C433 10.5(3)
O430 C431 N434 C436 -18.6(4)
N427 C431 N434 C436 162.4(2)
N432 C433 N434 C431 -128.0(2)
C426 C433 N434 C431 -17.2(3)
N432 C433 N434 C436 81.1(3)
C426 C433 N434 C436 -168.1(2)
C429 N432 C435 N437 -102.8(3)
C433 N432 C435 N437 84.1(3)
C431 N434 C436 N439 129.9(3)
C433 N434 C436 N439 -81.7(3)
N432 C435 N437 C441 112.2(3)
N432 C435 N437 C438 -80.6(3)
C441 N437 C438 N439 -108.9(3)
C435 N437 C438 N439 82.9(3)
C441 N437 C438 C445 2.9(3)
C435 N437 C438 C445 -165.3(2)
N437 C438 N439 C443 120.8(2)
C445 C438 N439 C443 9.0(3)
N437 C438 N439 C436 -86.5(3)
C445 C438 N439 C436 161.7(2)
N434 C436 N439 C443 -123.8(3)
N434 C436 N439 C438 86.2(3)
C438 N437 C441 O440 -178.6(3)
C435 N437 C441 O440 -10.0(4)
C438 N437 C441 N444 1.8(3)
C435 N437 C441 N444 170.4(2)
C438 N439 C443 O442 173.5(3)
C436 N439 C443 O442 21.1(4)
C438 N439 C443 N446 -8.5(3)
C436 N439 C443 N446 -160.9(2)
O440 C441 N444 C447 17.0(4)
N437 C441 N444 C447 -163.3(2)
O440 C441 N444 C445 174.1(3)
N437 C441 N444 C445 -6.3(3)
C441 N444 C445 N446 119.3(3)
C447 N444 C445 N446 -83.8(3)
C441 N444 C445 C438 7.7(3)
C447 N444 C445 C438 164.7(2)
N437 C438 C445 N446 -125.6(2)
N439 C438 C445 N446 -6.0(3)
N437 C438 C445 N444 -6.1(3)
N439 C438 C445 N444 113.6(2)
O442 C443 N446 C445 -177.7(2)
N439 C443 N446 C445 4.2(3)
O442 C443 N446 C448 -9.6(4)
N439 C443 N446 C448 172.3(2)
N444 C445 N446 C443 -109.9(3)
C438 C445 N446 C443 1.3(3)
N444 C445 N446 C448 81.9(3)
C438 C445 N446 C448 -166.9(2)
C441 N444 C447 N449 -120.1(3)
C445 N444 C447 N449 85.1(3)
C443 N446 C448 N451 110.7(3)
C445 N446 C448 N451 -82.4(3)
N444 C447 N449 C453 106.0(3)
N444 C447 N449 C450 -84.3(3)
C453 N449 C450 N451 -106.7(3)
C447 N449 C450 N451 82.5(3)
C453 N449 C450 C457 4.3(3)
C447 N449 C450 C457 -166.5(2)
N446 C448 N451 C455 -119.3(3)
N446 C448 N451 C450 84.2(3)
N449 C450 N451 C455 117.7(3)
C457 C450 N451 C455 6.6(3)
N449 C450 N451 C448 -83.5(3)
C457 C450 N451 C448 165.4(2)
C447 N449 C453 O452 -10.3(4)
C450 N449 C453 O452 179.0(3)
C447 N449 C453 N456 170.5(2)
C450 N449 C453 N456 -0.1(3)
C448 N451 C455 O454 17.5(4)
C450 N451 C455 O454 176.5(2)
C448 N451 C455 N458 -162.9(2)
C450 N451 C455 N458 -3.9(3)
O452 C453 N456 C457 176.2(3)
N449 C453 N456 C457 -4.7(3)
C453 N456 C457 N458 118.1(3)
C453 N456 C457 C450 7.1(3)
N449 C450 C457 N458 -125.6(2)
N451 C450 C457 N458 -6.6(3)
N449 C450 C457 N456 -6.5(3)
N451 C450 C457 N456 112.6(2)
O454 C455 N458 C457 178.7(3)
N451 C455 N458 C457 -0.9(3)
N456 C457 N458 C455 -105.9(3)
C450 C457 N458 C455 4.9(3)
N601 C56 N501 C505 107.4(3)
N601 C56 N501 C502 -77.3(3)
C505 N501 C502 N503 -103.2(3)
C56 N501 C502 N503 81.1(3)
C505 N501 C502 C509 6.9(3)
C56 N501 C502 C509 -168.9(2)
N501 C502 N503 C507 115.2(3)
C509 C502 N503 C507 4.5(3)
C502 N501 C505 O504 178.7(2)
C56 N501 C505 O504 -5.5(4)
C502 N501 C505 N508 -3.0(3)
C56 N501 C505 N508 172.8(2)
C502 N503 C507 O506 -177.2(3)
C502 N503 C507 N510 2.1(4)
O504 C505 N508 C511 8.5(4)
N501 C505 N508 C511 -169.8(2)
O504 C505 N508 C509 175.6(2)
N501 C505 N508 C509 -2.8(3)
C505 N508 C509 N510 117.9(2)
C511 N508 C509 N510 -75.4(3)
C505 N508 C509 C502 6.7(3)
C511 N508 C509 C502 173.4(2)
N503 C502 C509 N510 -8.8(3)
N501 C502 C509 N510 -127.4(2)
N503 C502 C509 N508 110.9(2)
N501 C502 C509 N508 -7.7(3)
O506 C507 N510 C512 -6.0(5)
N503 C507 N510 C512 174.7(2)
O506 C507 N510 C509 170.7(3)
N503 C507 N510 C509 -8.6(3)
N508 C509 N510 C507 -100.1(3)
C502 C509 N510 C507 10.9(3)
N508 C509 N510 C512 76.4(3)
C502 C509 N510 C512 -172.5(2)
C505 N508 C511 N513 -110.8(3)
C509 N508 C511 N513 83.7(3)
C507 N510 C512 N515 91.9(3)
C509 N510 C512 N515 -84.3(3)
N508 C511 N513 C517 105.0(3)
N508 C511 N513 C514 -85.3(3)
C517 N513 C514 N515 -108.8(2)
C511 N513 C514 N515 80.5(3)
C517 N513 C514 C521 2.6(3)
C511 N513 C514 C521 -168.1(2)
N513 C514 N515 C519 119.5(2)
C521 C514 N515 C519 7.7(3)
N513 C514 N515 C512 -80.5(3)
C521 C514 N515 C512 167.7(2)
N510 C512 N515 C519 -117.2(3)
N510 C512 N515 C514 84.7(3)
C511 N513 C517 O516 -6.3(4)
C514 N513 C517 O516 -177.0(2)
C511 N513 C517 N520 172.7(2)
C514 N513 C517 N520 2.0(3)
C514 N515 C519 O518 173.0(2)
C512 N515 C519 O518 12.8(4)
C514 N515 C519 N522 -6.9(3)
C512 N515 C519 N522 -167.1(2)
O516 C517 N520 C523 15.5(4)
N513 C517 N520 C523 -163.5(2)
O516 C517 N520 C521 172.6(3)
N513 C517 N520 C521 -6.4(3)
C517 N520 C521 N522 119.7(2)
C523 N520 C521 N522 -83.2(3)
C517 N520 C521 C514 7.7(3)
C523 N520 C521 C514 164.8(2)
N513 C514 C521 N522 -125.0(2)
N515 C514 C521 N522 -5.4(3)
N513 C514 C521 N520 -5.9(3)
N515 C514 C521 N520 113.7(2)
O518 C519 N522 C521 -176.9(2)
N515 C519 N522 C521 2.9(3)
O518 C519 N522 C524 -12.5(4)
N515 C519 N522 C524 167.4(2)
N520 C521 N522 C519 -109.7(2)
C514 C521 N522 C519 1.8(3)
N520 C521 N522 C524 86.0(3)
C514 C521 N522 C524 -162.5(2)
C517 N520 C523 N525 -120.9(3)
C521 N520 C523 N525 84.1(3)
C519 N522 C524 N527 112.1(3)
C521 N522 C524 N527 -85.2(3)
N520 C523 N525 C529 124.9(3)
N520 C523 N525 C526 -85.8(3)
C529 N525 C526 N527 -125.5(2)
C523 N525 C526 N527 83.1(3)
C529 N525 C526 C533 -14.0(3)
C523 N525 C526 C533 -165.5(2)
N525 C526 N527 C531 104.1(3)
C533 C526 N527 C531 -6.9(3)
N525 C526 N527 C524 -79.6(3)
C533 C526 N527 C524 169.4(2)
N522 C524 N527 C531 -103.8(3)
N522 C524 N527 C526 80.3(3)
C523 N525 C529 O528 -17.7(4)
C526 N525 C529 O528 -170.4(3)
C523 N525 C529 N532 163.1(2)
C526 N525 C529 N532 10.5(3)
C526 N527 C531 O530 178.9(3)
C524 N527 C531 O530 2.6(4)
C526 N527 C531 N534 -2.9(3)
C524 N527 C531 N534 -179.2(2)
O528 C529 N532 C533 179.1(3)
N525 C529 N532 C533 -1.8(3)
O528 C529 N532 C535 12.8(4)
N525 C529 N532 C535 -168.1(2)
C529 N532 C533 N534 104.0(3)
C535 N532 C533 N534 -89.8(3)
C529 N532 C533 C526 -6.8(3)
C535 N532 C533 C526 159.4(2)
N527 C526 C533 N532 132.1(2)
N525 C526 C533 N532 12.0(3)
N527 C526 C533 N534 13.1(3)
N525 C526 C533 N534 -107.0(2)
O530 C531 N534 C536 -16.4(4)
N527 C531 N534 C536 165.4(2)
O530 C531 N534 C533 -169.4(3)
N527 C531 N534 C533 12.3(3)
N532 C533 N534 C531 -127.4(2)
C526 C533 N534 C531 -15.9(3)
N532 C533 N534 C536 80.2(3)
C526 C533 N534 C536 -168.4(2)
C529 N532 C535 N537 -108.6(3)
C533 N532 C535 N537 86.6(3)
C531 N534 C536 N539 131.5(3)
C533 N534 C536 N539 -78.6(3)
N532 C535 N537 C541 117.9(3)
N532 C535 N537 C538 -78.1(3)
C541 N537 C538 N539 -111.0(3)
C535 N537 C538 N539 83.5(3)
C541 N537 C538 C545 1.2(3)
C535 N537 C538 C545 -164.3(2)
N534 C536 N539 C543 -127.1(3)
N534 C536 N539 C538 87.2(3)
N537 C538 N539 C543 119.9(3)
C545 C538 N539 C543 8.1(3)
N537 C538 N539 C536 -91.3(3)
C545 C538 N539 C536 157.0(2)
C538 N537 C541 O540 -177.6(3)
C535 N537 C541 O540 -12.1(5)
C538 N537 C541 N544 1.9(3)
C535 N537 C541 N544 167.3(2)
C536 N539 C543 O542 22.7(4)
C538 N539 C543 O542 171.3(3)
C536 N539 C543 N546 -158.2(2)
C538 N539 C543 N546 -9.6(3)
O540 C541 N544 C547 14.0(5)
N537 C541 N544 C547 -165.5(2)
O540 C541 N544 C545 175.1(3)
N537 C541 N544 C545 -4.4(3)
C541 N544 C545 N546 117.0(3)
C547 N544 C545 N546 -82.1(3)
C541 N544 C545 C538 4.9(3)
C547 N544 C545 C538 165.9(2)
N537 C538 C545 N546 -123.2(2)
N539 C538 C545 N546 -3.7(3)
N537 C538 C545 N544 -3.5(3)
N539 C538 C545 N544 116.0(2)
O542 C543 N546 C545 -173.8(3)
N539 C543 N546 C545 7.1(3)
O542 C543 N546 C548 -15.5(4)
N539 C543 N546 C548 165.4(2)
N544 C545 N546 C543 -113.9(3)
C538 C545 N546 C543 -1.8(3)
N544 C545 N546 C548 87.4(3)
C538 C545 N546 C548 -160.6(2)
C541 N544 C547 N549 -122.2(3)
C545 N544 C547 N549 78.7(3)
C543 N546 C548 N551 118.1(3)
C545 N546 C548 N551 -85.5(3)
N544 C547 N549 C553 114.5(3)
N544 C547 N549 C550 -85.0(3)
C553 N549 C550 N551 -109.7(3)
C547 N549 C550 N551 87.9(3)
C553 N549 C550 C557 1.3(3)
C547 N549 C550 C557 -161.2(2)
N546 C548 N551 C555 -118.6(3)
N546 C548 N551 C550 80.7(3)
N549 C550 N551 C555 115.1(3)
C557 C550 N551 C555 4.0(3)
N549 C550 N551 C548 -82.3(3)
C557 C550 N551 C548 166.6(2)
C547 N549 C553 O552 -15.9(5)
C550 N549 C553 O552 -178.3(3)
C547 N549 C553 N556 165.5(3)
C550 N549 C553 N556 3.1(4)
C548 N551 C555 O554 17.5(4)
C550 N551 C555 O554 180.0(3)
C548 N551 C555 N558 -163.0(2)
C550 N551 C555 N558 -0.5(3)
O552 C553 N556 C557 174.7(3)
N549 C553 N556 C557 -6.7(4)
C553 N556 C557 N558 117.8(3)
C553 N556 C557 C550 7.1(4)
N549 C550 C557 N556 -4.7(3)
N551 C550 C557 N556 114.1(3)
N549 C550 C557 N558 -124.4(2)
N551 C550 C557 N558 -5.7(3)
O554 C555 N558 C557 175.7(3)
N551 C555 N558 C557 -3.8(3)
N556 C557 N558 C555 -104.5(3)
C550 C557 N558 C555 6.0(3)
N501 C56 N601 C605 105.0(3)
N501 C56 N601 C602 -85.7(3)
C605 N601 C602 N603 -106.6(2)
C56 N601 C602 N603 83.1(3)
C605 N601 C602 C609 3.7(3)
C56 N601 C602 C609 -166.6(2)
N601 C602 N603 C607 115.0(3)
C609 C602 N603 C607 4.0(3)
C602 N601 C605 O604 -178.4(2)
C56 N601 C605 O604 -8.0(4)
C602 N601 C605 N608 -0.1(3)
C56 N601 C605 N608 170.2(2)
C602 N603 C607 O606 -179.2(3)
C602 N603 C607 N610 1.7(3)
O604 C605 N608 C611 6.9(4)
N601 C605 N608 C611 -171.4(2)
O604 C605 N608 C609 174.2(2)
N601 C605 N608 C609 -4.0(3)
C605 N608 C609 N610 117.7(2)
C611 N608 C609 N610 -75.3(3)
C605 N608 C609 C602 6.0(3)
C611 N608 C609 C602 173.0(2)
N601 C602 C609 N610 -126.4(2)
N603 C602 C609 N610 -7.8(2)
N601 C602 C609 N608 -5.6(2)
N603 C602 C609 N608 113.1(2)
O606 C607 N610 C612 -2.3(4)
N603 C607 N610 C612 176.7(2)
O606 C607 N610 C609 173.5(3)
N603 C607 N610 C609 -7.5(3)
N608 C609 N610 C607 -101.9(3)
C602 C609 N610 C607 9.6(3)
N608 C609 N610 C612 73.7(3)
C602 C609 N610 C612 -174.8(2)
C605 N608 C611 N613 -108.6(3)
C609 N608 C611 N613 85.6(3)
C607 N610 C612 N615 92.0(3)
C609 N610 C612 N615 -83.2(3)
N608 C611 N613 C617 105.8(3)
N608 C611 N613 C614 -83.7(3)
C617 N613 C614 N615 -111.3(2)
C611 N613 C614 N615 77.2(3)
C617 N613 C614 C621 0.7(3)
C611 N613 C614 C621 -170.8(2)
N613 C614 N615 C619 118.6(2)
C621 C614 N615 C619 6.5(3)
N613 C614 N615 C612 -81.1(3)
C621 C614 N615 C612 166.9(2)
N610 C612 N615 C619 -114.6(3)
N610 C612 N615 C614 87.0(3)
C614 N613 C617 O616 -175.9(2)
C611 N613 C617 O616 -4.6(4)
C614 N613 C617 N620 3.3(3)
C611 N613 C617 N620 174.6(2)
C614 N615 C619 O618 171.5(2)
C612 N615 C619 O618 11.1(4)
C614 N615 C619 N622 -8.1(3)
C612 N615 C619 N622 -168.5(2)
O616 C617 N620 C623 18.9(4)
N613 C617 N620 C623 -160.3(2)
O616 C617 N620 C621 173.0(2)
N613 C617 N620 C621 -6.3(3)
C617 N620 C621 N622 118.8(2)
C623 N620 C621 N622 -86.0(3)
C617 N620 C621 C614 6.4(3)
C623 N620 C621 C614 161.6(2)
N615 C614 C621 N622 -2.6(2)
N613 C614 C621 N622 -123.2(2)
N615 C614 C621 N620 116.5(2)
N613 C614 C621 N620 -4.1(2)
O618 C619 N622 C621 -173.5(2)
N615 C619 N622 C621 6.1(3)
O618 C619 N622 C624 -20.7(4)
N615 C619 N622 C624 158.9(2)
N620 C621 N622 C619 -114.0(2)
C614 C621 N622 C619 -1.9(3)
N620 C621 N622 C624 93.3(3)
C614 C621 N622 C624 -154.6(2)
C617 N620 C623 N625 -127.2(2)
C621 N620 C623 N625 80.7(3)
C619 N622 C624 N627 124.8(2)
C621 N622 C624 N627 -85.1(3)
N620 C623 N625 C629 131.6(2)
N620 C623 N625 C626 -85.2(3)
C629 N625 C626 N627 -127.8(2)
C623 N625 C626 N627 86.3(3)
C629 N625 C626 C633 -16.7(3)
C623 N625 C626 C633 -162.6(2)
N625 C626 N627 C631 96.8(3)
C633 C626 N627 C631 -14.4(3)
N625 C626 N627 C624 -79.7(3)
C633 C626 N627 C624 169.2(2)
N622 C624 N627 C631 -99.8(3)
N622 C624 N627 C626 76.2(3)
C623 N625 C629 O628 -24.2(4)
C626 N625 C629 O628 -171.5(3)
C623 N625 C629 N632 157.3(2)
C626 N625 C629 N632 10.0(3)
C626 N627 C631 O630 -176.1(2)
C624 N627 C631 O630 0.4(4)
C626 N627 C631 N634 3.7(3)
C624 N627 C631 N634 -179.8(2)
O628 C629 N632 C633 -176.6(2)
N625 C629 N632 C633 1.9(3)
O628 C629 N632 C635 4.4(4)
N625 C629 N632 C635 -177.0(2)
C629 N632 C633 N634 97.9(3)
C635 N632 C633 N634 -83.3(3)
C629 N632 C633 C626 -12.1(3)
C635 N632 C633 C626 166.8(2)
N627 C626 C633 N632 136.9(2)
N625 C626 C633 N632 16.6(2)
N627 C626 C633 N634 18.4(2)
N625 C626 C633 N634 -101.9(2)
O630 C631 N634 C636 -16.7(4)
N627 C631 N634 C636 163.5(2)
O630 C631 N634 C633 -170.6(2)
N627 C631 N634 C633 9.6(3)
N632 C633 N634 C631 -128.1(2)
C626 C633 N634 C631 -17.7(3)
N632 C633 N634 C636 78.8(3)
C626 C633 N634 C636 -170.8(2)
C629 N632 C635 N637 -97.2(3)
C633 N632 C635 N637 84.0(3)
C631 N634 C636 N639 126.6(2)
C633 N634 C636 N639 -82.8(3)
N632 C635 N637 C641 115.0(3)
N632 C635 N637 C638 -80.0(3)
C641 N637 C638 N639 -110.6(2)
C635 N637 C638 N639 83.2(3)
C641 N637 C638 C645 1.9(3)
C635 N637 C638 C645 -164.4(2)
N634 C636 N639 C643 -125.6(2)
N634 C636 N639 C638 86.9(3)
N637 C638 N639 C643 122.7(2)
C645 C638 N639 C643 10.4(3)
N637 C638 N639 C636 -86.6(3)
C645 C638 N639 C636 161.1(2)
C638 N637 C641 O640 -175.9(2)
C635 N637 C641 O640 -9.4(4)
C638 N637 C641 N644 5.0(3)
C635 N637 C641 N644 171.5(2)
C636 N639 C643 O642 21.8(4)
C638 N639 C643 O642 172.2(2)
C636 N639 C643 N646 -160.0(2)
C638 N639 C643 N646 -9.7(3)
O640 C641 N644 C647 18.0(4)
N637 C641 N644 C647 -162.9(2)
O640 C641 N644 C645 170.4(2)
N637 C641 N644 C645 -10.5(3)
C641 N644 C645 N646 122.8(2)
C647 N644 C645 N646 -84.9(3)
C641 N644 C645 C638 11.2(3)
C647 N644 C645 C638 163.5(2)
N637 C638 C645 N646 -127.3(2)
N639 C638 C645 N646 -7.1(2)
N637 C638 C645 N644 -7.5(2)
N639 C638 C645 N644 112.6(2)
O642 C643 N646 C645 -177.2(2)
N639 C643 N646 C645 4.7(3)
O642 C643 N646 C648 -10.2(4)
N639 C643 N646 C648 171.7(2)
N644 C645 N646 C643 -109.8(2)
C638 C645 N646 C643 1.8(3)
N644 C645 N646 C648 83.0(3)
C638 C645 N646 C648 -165.4(2)
C641 N644 C647 N649 -126.2(3)
C645 N644 C647 N649 84.1(3)
C643 N646 C648 N651 112.2(3)
C645 N646 C648 N651 -82.0(3)
N644 C647 N649 C653 104.8(3)
N644 C647 N649 C650 -83.1(3)
C653 N649 C650 N651 -104.1(3)
C647 N649 C650 N651 83.0(3)
C653 N649 C650 C657 6.8(3)
C647 N649 C650 C657 -166.0(2)
N646 C648 N651 C655 -121.1(3)
N646 C648 N651 C650 84.0(3)
N649 C650 N651 C655 118.4(2)
C657 C650 N651 C655 7.4(3)
N649 C650 N651 C648 -84.2(3)
C657 C650 N651 C648 164.8(2)
C647 N649 C653 O652 -9.6(4)
C650 N649 C653 O652 177.6(2)
C647 N649 C653 N656 171.3(2)
C650 N649 C653 N656 -1.5(3)
C648 N651 C655 O654 20.7(4)
C650 N651 C655 O654 177.9(2)
C648 N651 C655 N658 -159.9(2)
C650 N651 C655 N658 -2.7(3)
O652 C653 N656 C657 175.7(3)
N649 C653 N656 C657 -5.1(3)
C653 N656 C657 N658 119.9(3)
C653 N656 C657 C650 8.9(3)
N649 C650 C657 N658 -128.0(2)
N651 C650 C657 N658 -8.9(3)
N649 C650 C657 N656 -8.9(3)
N651 C650 C657 N656 110.1(2)
O654 C655 N658 C657 175.5(2)
N651 C655 N658 C657 -3.9(3)
N656 C657 N658 C655 -102.6(3)
C650 C657 N658 C655 8.2(3)
N801 C78 N701 C705 -138.7(2)
N801 C78 N701 C702 65.0(3)
C705 N701 C702 N703 113.5(3)
C78 N701 C702 N703 -88.2(3)
C705 N701 C702 C709 2.8(3)
C78 N701 C702 C709 161.1(2)
N701 C702 N703 C707 -112.6(3)
C709 C702 N703 C707 -2.0(3)
C78 N701 C705 O704 14.0(4)
C702 N701 C705 O704 172.5(2)
C78 N701 C705 N708 -163.7(2)
C702 N701 C705 N708 -5.3(3)
C702 N703 C707 O706 -177.0(3)
C702 N703 C707 N710 0.5(3)
O704 C705 N708 C711 2.2(4)
N701 C705 N708 C711 180.0(2)
O704 C705 N708 C709 -172.1(2)
N701 C705 N708 C709 5.7(3)
C705 N708 C709 N710 -115.7(3)
C711 N708 C709 N710 70.1(3)
C705 N708 C709 C702 -3.7(3)
C711 N708 C709 C702 -177.9(2)
N703 C702 C709 N710 2.5(3)
N701 C702 C709 N710 121.7(2)
N703 C702 C709 N708 -118.7(2)
N701 C702 C709 N708 0.5(3)
O706 C707 N710 C709 179.0(3)
N703 C707 N710 C709 1.4(3)
O706 C707 N710 C712 4.5(4)
N703 C707 N710 C712 -173.1(2)
N708 C709 N710 C707 109.5(3)
C702 C709 N710 C707 -2.5(3)
N708 C709 N710 C712 -76.1(3)
C702 C709 N710 C712 171.9(2)
C705 N708 C711 N713 103.3(3)
C709 N708 C711 N713 -83.1(3)
C707 N710 C712 N715 -96.3(3)
C709 N710 C712 N715 89.9(3)
N708 C711 N713 C717 -89.3(3)
N708 C711 N713 C714 89.4(3)
C717 N713 C714 N715 103.1(3)
C711 N713 C714 N715 -75.7(3)
C717 N713 C714 C721 -8.8(3)
C711 N713 C714 C721 172.4(2)
N710 C712 N715 C719 108.9(3)
N710 C712 N715 C714 -83.7(3)
N713 C714 N715 C719 -121.2(2)
C721 C714 N715 C719 -8.9(3)
N713 C714 N715 C712 70.3(3)
C721 C714 N715 C712 -177.4(2)
C714 N713 C717 O716 -178.8(2)
C711 N713 C717 O716 0.1(4)
C714 N713 C717 N720 3.2(3)
C711 N713 C717 N720 -177.9(2)
C712 N715 C719 O718 -4.4(4)
C714 N715 C719 O718 -173.2(3)
C712 N715 C719 N722 173.4(2)
C714 N715 C719 N722 4.7(3)
O716 C717 N720 C723 -19.8(4)
N713 C717 N720 C723 158.2(2)
O716 C717 N720 C721 -173.6(2)
N713 C717 N720 C721 4.5(3)
C717 N720 C721 N722 -120.6(2)
C723 N720 C721 N722 86.3(3)
C717 N720 C721 C714 -9.5(3)
C723 N720 C721 C714 -162.6(2)
N713 C714 C721 N722 130.1(2)
N715 C714 C721 N722 9.3(2)
N713 C714 C721 N720 10.5(2)
N715 C714 C721 N720 -110.3(2)
O718 C719 N722 C724 0.2(4)
N715 C719 N722 C724 -177.6(2)
O718 C719 N722 C721 180.0(2)
N715 C719 N722 C721 2.2(3)
N720 C721 N722 C719 103.6(3)
C714 C721 N722 C719 -7.4(3)
N720 C721 N722 C724 -76.7(3)
C714 C721 N722 C724 172.4(2)
C717 N720 C723 N725 120.0(2)
C721 N720 C723 N725 -89.1(3)
C719 N722 C724 N727 -103.1(3)
C721 N722 C724 N727 77.2(3)
N720 C723 N725 C729 -123.6(3)
N720 C723 N725 C726 80.7(3)
C729 N725 C726 N727 122.4(2)
C723 N725 C726 N727 -79.6(3)
C729 N725 C726 C733 10.2(3)
C723 N725 C726 C733 168.2(2)
N725 C726 N727 C731 -111.3(2)
C733 C726 N727 C731 0.6(3)
N725 C726 N727 C724 87.0(3)
C733 C726 N727 C724 -161.1(2)
N722 C724 N727 C731 114.2(3)
N722 C724 N727 C726 -85.8(3)
C723 N725 C729 O728 13.5(4)
C726 N725 C729 O728 171.5(3)
C723 N725 C729 N732 -167.1(2)
C726 N725 C729 N732 -9.1(3)
C726 N727 C731 O730 -173.1(3)
C724 N727 C731 O730 -11.3(4)
C726 N727 C731 N734 7.2(3)
C724 N727 C731 N734 169.0(2)
O728 C729 N732 C735 -12.7(4)
N725 C729 N732 C735 168.0(2)
O728 C729 N732 C733 -176.8(2)
N725 C729 N732 C733 3.9(3)
C729 N732 C733 N734 -108.9(3)
C735 N732 C733 N734 87.2(3)
C729 N732 C733 C726 2.4(3)
C735 N732 C733 C726 -161.5(2)
N727 C726 C733 N732 -127.3(2)
N725 C726 C733 N732 -7.2(3)
N727 C726 C733 N734 -7.6(3)
N725 C726 C733 N734 112.4(2)
O730 C731 N734 C736 13.8(4)
N727 C731 N734 C736 -166.5(2)
O730 C731 N734 C733 167.6(3)
N727 C731 N734 C733 -12.7(3)
N732 C733 N734 C731 124.2(2)
C726 C733 N734 C731 12.6(3)
N732 C733 N734 C736 -82.1(3)
C726 C733 N734 C736 166.3(2)
C729 N732 C735 N737 113.2(3)
C733 N732 C735 N737 -84.5(3)
C731 N734 C736 N739 -127.5(3)
C733 N734 C736 N739 81.4(3)
N732 C735 N737 C741 -112.3(3)
N732 C735 N737 C738 79.4(3)
C741 N737 C738 N739 108.3(3)
C735 N737 C738 N739 -82.3(3)
C741 N737 C738 C745 -4.1(3)
C735 N737 C738 C745 165.3(2)
N737 C738 N739 C743 -122.7(2)
C745 C738 N739 C743 -10.7(3)
N737 C738 N739 C736 87.8(3)
C745 C738 N739 C736 -160.1(2)
N734 C736 N739 C743 126.1(3)
N734 C736 N739 C738 -87.0(3)
C735 N737 C741 O740 8.3(4)
C738 N737 C741 O740 177.8(3)
C735 N737 C741 N744 -172.0(2)
C738 N737 C741 N744 -2.5(3)
C738 N739 C743 O742 -171.2(3)
C736 N739 C743 O742 -21.1(4)
C738 N739 C743 N746 10.0(3)
C736 N739 C743 N746 160.1(2)
O740 C741 N744 C747 -17.7(4)
N737 C741 N744 C747 162.6(3)
O740 C741 N744 C745 -171.6(3)
N737 C741 N744 C745 8.6(3)
C741 N744 C745 N746 -121.8(2)
C747 N744 C745 N746 84.2(3)
C741 N744 C745 C738 -10.7(3)
C747 N744 C745 C738 -164.7(2)
N737 C738 C745 N746 127.2(2)
N739 C738 C745 N746 7.2(3)
N737 C738 C745 N744 8.5(3)
N739 C738 C745 N744 -111.5(2)
O742 C743 N746 C745 176.3(3)
N739 C743 N746 C745 -4.9(3)
O742 C743 N746 C748 15.4(4)
N739 C743 N746 C748 -165.8(2)
N744 C745 N746 C743 109.4(2)
C738 C745 N746 C743 -1.6(3)
N744 C745 N746 C748 -89.5(3)
C738 C745 N746 C748 159.5(2)
C741 N744 C747 N749 128.6(3)
C745 N744 C747 N749 -80.1(3)
C743 N746 C748 N751 -115.6(3)
C745 N746 C748 N751 85.2(3)
N744 C747 N749 C753 -113.1(3)
N744 C747 N749 C750 85.4(3)
C753 N749 C750 N751 110.3(3)
C747 N749 C750 N751 -86.6(3)
C753 N749 C750 C757 -0.8(3)
C747 N749 C750 C757 162.4(2)
N746 C748 N751 C755 118.5(3)
N746 C748 N751 C750 -79.9(3)
N749 C750 N751 C755 -115.3(3)
C757 C750 N751 C755 -4.2(3)
N749 C750 N751 C748 81.4(3)
C757 C750 N751 C748 -167.5(2)
C747 N749 C753 O752 15.7(4)
C750 N749 C753 O752 179.1(2)
C747 N749 C753 N756 -163.8(2)
C750 N749 C753 N756 -0.4(3)
C748 N751 C755 O754 -12.5(4)
C750 N751 C755 O754 -176.1(2)
C748 N751 C755 N758 167.6(2)
C750 N751 C755 N758 4.0(3)
O752 C753 N756 C757 -177.8(3)
N749 C753 N756 C757 1.6(3)
C753 N756 C757 N758 -113.5(3)
C753 N756 C757 C750 -2.1(3)
N749 C750 C757 N756 1.7(3)
N751 C750 C757 N756 -117.0(2)
N749 C750 C757 N758 121.5(2)
N751 C750 C757 N758 2.8(3)
O754 C755 N758 C757 178.1(3)
N751 C755 N758 C757 -1.9(3)
N756 C757 N758 C755 110.8(3)
C750 C757 N758 C755 -0.7(3)
N701 C78 N801 C805 -114.9(3)
N701 C78 N801 C802 88.9(3)
C805 N801 C802 N803 108.1(3)
C78 N801 C802 N803 -93.9(3)
C805 N801 C802 C809 -3.1(3)
C78 N801 C802 C809 154.9(2)
N801 C802 N803 C807 -116.8(3)
C809 C802 N803 C807 -4.5(3)
C78 N801 C805 O804 18.0(4)
C802 N801 C805 O804 176.8(2)
C78 N801 C805 N808 -159.9(2)
C802 N801 C805 N808 -1.1(3)
C802 N803 C807 O806 -177.4(3)
C802 N803 C807 N810 0.6(3)
O804 C805 N808 C811 -0.2(4)
N801 C805 N808 C811 177.7(2)
O804 C805 N808 C809 -172.4(2)
N801 C805 N808 C809 5.4(3)
C805 N808 C809 N810 -119.3(3)
C811 N808 C809 N810 68.8(3)
C805 N808 C809 C802 -7.0(3)
C811 N808 C809 C802 -179.0(2)
N801 C802 C809 N810 127.1(2)
N803 C802 C809 N810 6.5(3)
N801 C802 C809 N808 5.8(3)
N803 C802 C809 N808 -114.8(2)
O806 C807 N810 C812 -2.4(4)
N803 C807 N810 C812 179.5(2)
O806 C807 N810 C809 -177.8(3)
N803 C807 N810 C809 4.2(3)
N808 C809 N810 C807 104.6(3)
C802 C809 N810 C807 -6.8(3)
N808 C809 N810 C812 -70.7(3)
C802 C809 N810 C812 178.0(2)
C805 N808 C811 N813 103.6(3)
C809 N808 C811 N813 -85.1(3)
C807 N810 C812 N815 -85.9(3)
C809 N810 C812 N815 88.9(3)
N808 C811 N813 C817 -98.5(3)
N808 C811 N813 C814 89.2(3)
C817 N813 C814 N815 111.1(3)
C811 N813 C814 N815 -75.9(3)
C817 N813 C814 C821 -0.5(3)
C811 N813 C814 C821 172.5(2)
N810 C812 N815 C819 103.2(3)
N810 C812 N815 C814 -88.8(3)
N813 C814 N815 C819 -116.3(3)
C821 C814 N815 C819 -4.5(3)
N813 C814 N815 C812 74.3(3)
C821 C814 N815 C812 -173.9(3)
C814 N813 C817 O816 177.6(3)
C811 N813 C817 O816 4.6(4)
C814 N813 C817 N820 -1.4(3)
C811 N813 C817 N820 -174.4(2)
C812 N815 C819 O818 -3.5(5)
C814 N815 C819 O818 -172.4(3)
C812 N815 C819 N822 175.0(3)
C814 N815 C819 N822 6.0(3)
O816 C817 N820 C823 -19.2(4)
N813 C817 N820 C823 159.8(2)
O816 C817 N820 C821 -176.2(3)
N813 C817 N820 C821 2.8(3)
C817 N820 C821 N822 -114.5(3)
C823 N820 C821 N822 88.9(3)
C817 N820 C821 C814 -3.0(3)
C823 N820 C821 C814 -159.6(2)
N813 C814 C821 N820 2.0(3)
N815 C814 C821 N820 -118.0(2)
N813 C814 C821 N822 121.4(2)
N815 C814 C821 N822 1.4(3)
O818 C819 N822 C821 173.4(3)
N815 C819 N822 C821 -5.0(3)
O818 C819 N822 C824 9.9(4)
N815 C819 N822 C824 -168.6(2)
N820 C821 N822 C819 113.9(3)
C814 C821 N822 C819 2.1(3)
N820 C821 N822 C824 -82.3(3)
C814 C821 N822 C824 166.0(2)
C817 N820 C823 N825 118.6(3)
C821 N820 C823 N825 -86.9(3)
C819 N822 C824 N827 -117.9(3)
C821 N822 C824 N827 80.0(3)
N820 C823 N825 C829 -123.5(3)
N820 C823 N825 C826 80.1(3)
C829 N825 C826 N827 119.9(2)
C823 N825 C826 N827 -81.5(3)
C829 N825 C826 C833 7.9(3)
C823 N825 C826 C833 166.5(2)
N822 C824 N827 C831 116.6(3)
N822 C824 N827 C826 -85.6(3)
N825 C826 N827 C831 -112.4(2)
C833 C826 N827 C831 -0.8(3)
N825 C826 N827 C824 87.8(3)
C833 C826 N827 C824 -160.5(2)
C826 N825 C829 O828 173.0(3)
C823 N825 C829 O828 14.7(4)
C826 N825 C829 N832 -7.6(3)
C823 N825 C829 N832 -165.9(2)
C824 N827 C831 O830 -13.3(4)
C826 N827 C831 O830 -173.3(2)
C824 N827 C831 N834 167.4(2)
C826 N827 C831 N834 7.4(3)
O828 C829 N832 C833 -176.8(3)
N825 C829 N832 C833 3.8(3)
O828 C829 N832 C835 -8.0(4)
N825 C829 N832 C835 172.5(2)
C829 N832 C833 N834 -110.6(3)
C835 N832 C833 N834 80.8(3)
C829 N832 C833 C826 1.1(3)
C835 N832 C833 C826 -167.6(2)
N827 C826 C833 N832 -124.9(2)
N825 C826 C833 N832 -5.1(3)
N827 C826 C833 N834 -5.6(2)
N825 C826 C833 N834 114.2(2)
O830 C831 N834 C833 169.3(2)
N827 C831 N834 C833 -11.4(3)
O830 C831 N834 C836 13.4(4)
N827 C831 N834 C836 -167.3(2)
N832 C833 N834 C831 121.9(2)
C826 C833 N834 C831 10.4(3)
N832 C833 N834 C836 -83.0(3)
C826 C833 N834 C836 165.6(2)
C829 N832 C835 N837 109.0(3)
C833 N832 C835 N837 -83.5(3)
C831 N834 C836 N839 -121.2(3)
C833 N834 C836 N839 85.9(3)
N832 C835 N837 C841 -113.7(3)
N832 C835 N837 C838 86.9(3)
C841 N837 C838 N839 114.3(2)
C835 N837 C838 N839 -84.6(3)
C841 N837 C838 C845 2.4(3)
C835 N837 C838 C845 163.6(2)
N834 C836 N839 C843 117.6(3)
N834 C836 N839 C838 -83.2(3)
N837 C838 N839 C843 -118.0(2)
C845 C838 N839 C843 -6.2(3)
N837 C838 N839 C836 80.6(3)
C845 C838 N839 C836 -167.5(2)
C835 N837 C841 O840 12.8(4)
C838 N837 C841 O840 174.3(2)
C835 N837 C841 N844 -168.8(2)
C838 N837 C841 N844 -7.3(3)
C836 N839 C843 O842 -12.9(4)
C838 N839 C843 O842 -174.2(2)
C836 N839 C843 N846 168.4(2)
C838 N839 C843 N846 7.1(3)
O840 C841 N844 C847 -23.9(4)
N837 C841 N844 C847 157.7(2)
O840 C841 N844 C845 -172.2(2)
N837 C841 N844 C845 9.5(3)
C841 N844 C845 N846 -119.6(2)
C847 N844 C845 N846 92.1(3)
C841 N844 C845 C838 -7.6(3)
C847 N844 C845 C838 -155.9(2)
N837 C838 C845 N846 122.3(2)
N839 C838 C845 N846 3.0(2)
N837 C838 C845 N844 3.0(2)
N839 C838 C845 N844 -116.3(2)
O842 C843 N846 C845 176.3(2)
N839 C843 N846 C845 -4.9(3)
O842 C843 N846 C848 16.5(4)
N839 C843 N846 C848 -164.8(2)
N844 C845 N846 C843 112.9(2)
C838 C845 N846 C843 1.0(3)
N844 C845 N846 C848 -87.2(3)
C838 C845 N846 C848 160.9(2)
C841 N844 C847 N849 131.7(2)
C845 N844 C847 N849 -82.8(3)
C843 N846 C848 N851 -125.9(2)
C845 N846 C848 N851 76.3(3)
N844 C847 N849 C853 -119.6(3)
N844 C847 N849 C850 79.3(3)
C853 N849 C850 N851 111.7(2)
C847 N849 C850 N851 -85.7(3)
C853 N849 C850 C857 0.4(3)
C847 N849 C850 C857 163.0(2)
N849 C850 N851 C855 -110.7(2)
C857 C850 N851 C855 0.2(3)
N849 C850 N851 C848 88.1(3)
C857 C850 N851 C848 -161.0(2)
N846 C848 N851 C855 121.2(3)
N846 C848 N851 C850 -79.7(3)
C847 N849 C853 O852 15.0(4)
C850 N849 C853 O852 177.9(2)
C847 N849 C853 N856 -164.4(2)
C850 N849 C853 N856 -1.5(3)
C850 N851 C855 O854 178.4(2)
C848 N851 C855 O854 -20.4(4)
C850 N851 C855 N858 -1.5(3)
C848 N851 C855 N858 159.8(2)
O852 C853 N856 C857 -177.3(2)
N849 C853 N856 C857 2.1(3)
C853 N856 C857 N858 -111.8(3)
C853 N856 C857 C850 -1.8(3)
N849 C850 C857 N858 119.9(2)
N851 C850 C857 N858 1.0(3)
N849 C850 C857 N856 0.8(2)
N851 C850 C857 N856 -118.1(2)
O854 C855 N858 C857 -177.6(2)
N851 C855 N858 C857 2.2(3)
N856 C857 N858 C855 108.1(3)
C850 C857 N858 C855 -2.0(3)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.471 -0.008 0.010 5892 2121
2 0.784 -0.006 0.244 14 10
3 0.216 0.006 0.756 14 9
4 0.258 0.141 0.519 7 -1
5 0.218 0.471 0.206 12 9
6 0.781 0.529 0.794 12 8
7 0.742 0.859 0.481 7 -1
