#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:07:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179614 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/78/4507834.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_4507834
loop_
_publ_author_name
'Chen, Wen-jian'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 A Dihalide--Decahydrate Cluster of [X2(H2O)10]2--in a Supramolecular
 Architecture of
 {[Na2(H2O)6(H2O@TMEQ[6])]·2(C6H5NO3)}X2(H2O)10(TMEQ[6] =
 α,α′,δ,δ′-Tetramethylcucurbit[6]uril; X = Cl, Br)
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2507
_journal_paper_doi               10.1021/cg400227k
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C88 H108 F2 N32 Na2 O48'
_chemical_formula_weight         2466.04
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                116.83(3)
_cell_angle_beta                 105.51(3)
_cell_angle_gamma                91.18(3)
_cell_formula_units_Z            1
_cell_length_a                   11.538(2)
_cell_length_b                   15.625(3)
_cell_length_c                   16.875(3)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2580.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15657
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        NONE
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         8932
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1102P)²+1.8768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1750
_reflns_number_gt                7633
_reflns_number_total             8932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400227k_si_006.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507834
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
F1 F 0.4891(5) 0.0636(3) 0.0818(3) 0.0642(18) Uani 0.506(7) 1 d P A 1
F1' F 0.6007(5) 0.0877(3) 0.1117(3) 0.0637(18) Uani 0.494(7) 1 d PD A 2
O10 O 0.92679(18) 0.87408(14) 0.01404(12) 0.0365(5) Uani 1 1 d . . .
H10 H 0.9633 0.8829 -0.0179 0.055 Uiso 1 1 calc R . .
O7 O 0.93374(18) 0.15475(14) 0.08559(13) 0.0375(5) Uani 1 1 d . . .
H7 H 0.8707 0.1216 0.0754 0.056 Uiso 1 1 d R . .
O14 O 0.9614(3) 0.1796(5) 0.5699(3) 0.152(2) Uani 1 1 d . . .
Na1 Na 0.43827(9) 0.34029(8) 0.14637(7) 0.0332(3) Uani 1 1 d . . .
O2 O 0.57395(16) 0.48406(12) 0.26393(12) 0.0273(4) Uani 1 1 d . . .
O5 O 0.62500(17) 0.83695(15) 0.13273(12) 0.0337(4) Uani 1 1 d . . .
O6 O 0.85046(19) 0.70900(14) 0.14361(13) 0.0358(5) Uani 1 1 d . . .
O1 O 0.59011(17) 0.26354(14) 0.07929(12) 0.0335(4) Uani 1 1 d . . .
O3 O 0.35120(16) 0.61420(13) 0.25256(12) 0.0304(4) Uani 1 1 d . . .
O4 O 0.14881(17) 0.51093(13) 0.04484(12) 0.0319(4) Uani 1 1 d . . .
N5 N 0.34098(18) 0.74384(14) 0.22317(13) 0.0235(4) Uani 1 1 d . . .
N8 N 0.78534(19) 0.72780(14) 0.26698(13) 0.0237(4) Uani 1 1 d . . .
N10 N 0.76299(18) 0.51082(14) 0.25027(13) 0.0236(4) Uani 1 1 d . . .
N3 N 0.30074(18) 0.75698(15) 0.02190(14) 0.0241(4) Uani 1 1 d . . .
N9 N 0.67423(18) 0.63750(14) 0.31515(13) 0.0220(4) Uani 1 1 d . . .
N6 N 0.51423(18) 0.73552(14) 0.31416(13) 0.0221(4) Uani 1 1 d . . .
N4 N 0.45243(18) 0.83650(15) 0.17582(13) 0.0237(4) Uani 1 1 d . . .
N12 N 0.77621(18) 0.35652(14) 0.12518(13) 0.0239(4) Uani 1 1 d . . .
N7 N 0.62584(18) 0.82572(15) 0.26368(13) 0.0236(4) Uani 1 1 d . . .
O17 O 0.5978(2) 0.28675(15) 0.26466(13) 0.0427(5) Uani 1 1 d . . .
N11 N 0.87723(19) 0.60308(14) 0.20449(14) 0.0242(4) Uani 1 1 d . . .
N2 N 0.18945(19) 0.66765(15) 0.07133(13) 0.0242(4) Uani 1 1 d . . .
O16 O 0.84901(19) 0.49961(16) 0.69215(14) 0.0420(5) Uani 1 1 d . . .
H16 H 0.8095 0.5174 0.7290 0.063 Uiso 1 1 calc R . .
N1 N 0.12261(18) 0.54963(15) -0.07409(13) 0.0237(4) Uani 1 1 d . . .
C001 C 0.4179(2) 0.83400(16) 0.25185(15) 0.0218(5) Uani 1 1 d . . .
C002 C 0.1533(2) 0.56949(17) 0.01691(16) 0.0230(5) Uani 1 1 d . . .
C003 C 0.8388(2) 0.68210(17) 0.19877(16) 0.0246(5) Uani 1 1 d . . .
C004 C 0.3976(2) 0.68928(17) 0.26086(15) 0.0224(5) Uani 1 1 d . . .
C005 C 0.5940(2) 0.69320(17) 0.36329(15) 0.0220(5) Uani 1 1 d . . .
H00A H 0.6430 0.7450 0.4237 0.026 Uiso 1 1 calc R . .
H00B H 0.5445 0.6514 0.3744 0.026 Uiso 1 1 calc R . .
O18 O 0.4431(2) 0.33639(18) 0.30820(15) 0.0492(6) Uani 1 1 d . . .
C006 C 0.1834(2) 0.71827(17) 0.01782(15) 0.0217(5) Uani 1 1 d . . .
H006 H 0.1306 0.7678 0.0327 0.026 Uiso 1 1 calc R . .
N15 N 0.5512(2) 0.32907(16) 0.32597(16) 0.0348(5) Uani 1 1 d . . .
C007 C 0.6600(2) 0.53828(17) 0.27496(15) 0.0216(5) Uani 1 1 d . . .
C008 C 0.2133(2) 0.71548(18) 0.17083(16) 0.0245(5) Uani 1 1 d . . .
H00C H 0.1764 0.6723 0.1876 0.029 Uiso 1 1 calc R . .
H00D H 0.1745 0.7729 0.1885 0.029 Uiso 1 1 calc R . .
C009 C 0.6787(2) 0.28589(17) 0.06262(16) 0.0242(5) Uani 1 1 d . . .
C010 C 0.5424(2) 0.82762(16) 0.31540(15) 0.0210(5) Uani 1 1 d . . .
C011 C 0.7553(2) 0.82323(17) 0.29241(17) 0.0237(5) Uani 1 1 d . . .
H01A H 0.7953 0.8527 0.2649 0.028 Uiso 1 1 calc R . .
H01B H 0.7876 0.8625 0.3597 0.028 Uiso 1 1 calc R . .
C012 C 0.3734(2) 0.84673(17) 0.09901(16) 0.0255(5) Uani 1 1 d . . .
H01C H 0.3192 0.8917 0.1224 0.031 Uiso 1 1 calc R . .
H01D H 0.4232 0.8751 0.0761 0.031 Uiso 1 1 calc R . .
C013 C 0.8684(2) 0.36420(17) 0.08439(15) 0.0223(5) Uani 1 1 d . . .
H013 H 0.9478 0.3553 0.1166 0.027 Uiso 1 1 calc R . .
C014 C 0.5726(2) 0.83238(17) 0.18457(16) 0.0239(5) Uani 1 1 d . . .
C015 C 0.7908(2) 0.68134(17) 0.32429(15) 0.0218(5) Uani 1 1 d . . .
H015 H 0.8372 0.7249 0.3898 0.026 Uiso 1 1 calc R . .
C016 C 0.3579(3) 0.92032(19) 0.29960(18) 0.0313(6) Uani 1 1 d . . .
H01E H 0.4094 0.9794 0.3181 0.047 Uiso 1 1 calc R . .
H01F H 0.3456 0.9206 0.3538 0.047 Uiso 1 1 calc R . .
H01G H 0.2806 0.9155 0.2571 0.047 Uiso 1 1 calc R . .
C017 C 0.8537(2) 0.59303(17) 0.27974(15) 0.0228(5) Uani 1 1 d . . .
H017 H 0.9292 0.5946 0.3246 0.027 Uiso 1 1 calc R . .
C018 C 0.5877(2) 0.91023(18) 0.41466(17) 0.0289(6) Uani 1 1 d . . .
H01H H 0.5311 0.9097 0.4471 0.043 Uiso 1 1 calc R . .
H01I H 0.5947 0.9710 0.4136 0.043 Uiso 1 1 calc R . .
H01J H 0.6661 0.9023 0.4461 0.043 Uiso 1 1 calc R . .
C019 C 0.7891(2) 0.41356(17) 0.22312(16) 0.0241(5) Uani 1 1 d . . .
H01K H 0.7350 0.3801 0.2391 0.029 Uiso 1 1 calc R . .
H01L H 0.8719 0.4174 0.2592 0.029 Uiso 1 1 calc R . .
C020 C 0.6266(3) 0.37363(19) 0.42218(18) 0.0304(6) Uani 1 1 d . . .
C021 C 0.6470(3) 0.44952(19) 0.58394(18) 0.0318(6) Uani 1 1 d . . .
H021 H 0.6124 0.4723 0.6321 0.038 Uiso 1 1 calc R . .
C022 C 0.5731(3) 0.40753(19) 0.49252(18) 0.0305(6) Uani 1 1 d . . .
H022 H 0.4888 0.4021 0.4784 0.037 Uiso 1 1 calc R . .
C023 C 0.9465(2) 0.54309(18) 0.14787(16) 0.0246(5) Uani 1 1 d . . .
H02A H 1.0158 0.5321 0.1875 0.029 Uiso 1 1 calc R . .
H02B H 0.9777 0.5776 0.1205 0.029 Uiso 1 1 calc R . .
C024 C 0.7516(3) 0.3808(2) 0.4413(2) 0.0379(7) Uani 1 1 d . . .
H024 H 0.7858 0.3573 0.3929 0.046 Uiso 1 1 calc R . .
C025 C 0.7728(3) 0.4580(2) 0.60462(19) 0.0338(6) Uani 1 1 d . . .
C026 C 0.8247(3) 0.4228(2) 0.5324(2) 0.0409(7) Uani 1 1 d . . .
H026 H 0.9089 0.4279 0.5460 0.049 Uiso 1 1 calc R . .
C027 C 0.9854(3) 0.92995(18) 0.10219(17) 0.0308(6) Uani 1 1 d . . .
O9 O 1.2736(2) 1.15245(18) 0.41135(15) 0.0552(6) Uani 1 1 d . . .
N16 N 1.1751(2) 1.10202(19) 0.38788(17) 0.0429(6) Uani 1 1 d . . .
C028 C 1.1571(2) 1.04971(19) 0.22544(19) 0.0326(6) Uani 1 1 d . . .
H028 H 1.2294 1.0910 0.2443 0.039 Uiso 1 1 calc R . .
C029 C 1.1109(3) 1.04382(19) 0.29117(18) 0.0346(6) Uani 1 1 d . . .
C030 C 1.0942(3) 0.99349(19) 0.13204(19) 0.0322(6) Uani 1 1 d . . .
H030 H 1.1244 0.9976 0.0878 0.039 Uiso 1 1 calc R . .
O8 O 1.1312(2) 1.1016(2) 0.44593(15) 0.0706(8) Uani 1 1 d . . .
C031 C 1.0046(3) 0.9816(2) 0.2642(2) 0.0418(7) Uani 1 1 d . . .
H031 H 0.9754 0.9779 0.3091 0.050 Uiso 1 1 calc R . .
C032 C 0.9424(3) 0.9257(2) 0.17151(19) 0.0412(7) Uani 1 1 d . . .
H032 H 0.8707 0.8841 0.1537 0.049 Uiso 1 1 calc R . .
O12 O 1.2757(2) 0.38508(17) 0.49643(14) 0.0483(5) Uani 1 1 d . . .
N13 N 1.1660(3) 0.35731(19) 0.46764(16) 0.0397(6) Uani 1 1 d . . .
O11 O 1.1040(2) 0.3710(2) 0.51964(16) 0.0625(7) Uani 1 1 d . . .
C033 C 1.1115(3) 0.24945(19) 0.21323(18) 0.0326(6) Uani 1 1 d . . .
H033 H 1.1541 0.2455 0.1724 0.039 Uiso 1 1 calc R . .
C034 C 0.9905(2) 0.20509(18) 0.17814(18) 0.0302(6) Uani 1 1 d . . .
C035 C 1.1038(3) 0.3049(2) 0.36724(18) 0.0315(6) Uani 1 1 d . . .
C036 C 0.9266(3) 0.2120(2) 0.2392(2) 0.0356(6) Uani 1 1 d . . .
H036 H 0.8452 0.1831 0.2162 0.043 Uiso 1 1 calc R . .
C037 C 0.9844(3) 0.2619(2) 0.3342(2) 0.0375(7) Uani 1 1 d . . .
H037 H 0.9425 0.2663 0.3756 0.045 Uiso 1 1 calc R . .
C038 C 1.1687(3) 0.2991(2) 0.30784(19) 0.0335(6) Uani 1 1 d . . .
H038 H 1.2500 0.3283 0.3315 0.040 Uiso 1 1 calc R . .
O13 O 0.4899(3) 0.0882(2) 0.2425(2) 0.0797(9) Uani 1 1 d . . .
H13 H 0.5127 0.0606 0.1964 0.120 Uiso 1 1 calc R . .
C039 C 0.5596(4) 0.1568(2) 0.4043(3) 0.0527(9) Uani 1 1 d . . .
H039 H 0.4814 0.1693 0.4053 0.063 Uiso 1 1 calc R . .
C040 C 0.6491(3) 0.1825(2) 0.4854(2) 0.0507(9) Uani 1 1 d . . .
H040 H 0.6330 0.2133 0.5422 0.061 Uiso 1 1 calc R . .
C041 C 0.5834(4) 0.1121(2) 0.3198(2) 0.0533(9) Uani 1 1 d . . .
C042 C 0.7010(4) 0.0924(2) 0.3189(3) 0.0606(11) Uani 1 1 d . . .
H042 H 0.7176 0.0619 0.2624 0.073 Uiso 1 1 calc R . .
C043 C 0.7645(3) 0.1625(2) 0.4831(2) 0.0510(9) Uani 1 1 d . . .
O15 O 0.8333(4) 0.2238(3) 0.6421(2) 0.1114(14) Uani 1 1 d . . .
C044 C 0.7919(4) 0.1180(3) 0.4011(3) 0.0591(10) Uani 1 1 d . . .
H044 H 0.8702 0.1054 0.4010 0.071 Uiso 1 1 calc R . .
N14 N 0.8600(3) 0.1909(3) 0.5719(2) 0.0793(12) Uani 1 1 d . . .
O1W O 0.32891(18) 0.17882(15) 0.03326(13) 0.0370(5) Uani 1 1 d D . .
H3O1 H 0.2537 0.1628 0.0146 0.044 Uiso 0.50 1 d PRD . .
H2O1 H 0.3523 0.1763 -0.0095 0.044 Uiso 0.50 1 d PRD . .
H1O1 H 0.3613 0.1442 0.0539 0.044 Uiso 1 1 d RD . .
O2W O 0.26283(18) 0.42444(13) 0.18009(13) 0.0361(5) Uani 1 1 d . . .
H1O2 H 0.2870 0.4710 0.1717 0.043 Uiso 1 1 d R . .
H2O2 H 0.2100 0.3937 0.1225 0.043 Uiso 1 1 d R . .
O3W O 0.3887(2) 0.3965(2) 0.02920(18) 0.0666(7) Uani 1 1 d . . .
H1O3 H 0.3153 0.3744 -0.0045 0.080 Uiso 1 1 d R . .
H2O3 H 0.4392 0.3826 0.0047 0.080 Uiso 1 1 d R . .
O4W O 0.4673(6) 0.5949(4) 0.0770(4) 0.1481(18) Uani 1 1 d U . .
H1O4 H 0.5451 0.5834 0.0892 0.178 Uiso 1 1 d R . .
H2O4 H 0.4278 0.5551 0.0158 0.178 Uiso 1 1 d R . .
O5W O 0.6990(5) 0.0410(4) 0.0326(4) 0.1477(19) Uani 1 1 d D . .
H1O5 H 0.6387 0.0447 0.0553 0.177 Uiso 1 1 d RD . .
H2O5 H 0.6715 -0.0134 -0.0130 0.177 Uiso 1 1 d RD . .
O6W O 0.09034(17) 0.31460(14) 0.01638(13) 0.0328(4) Uani 1 1 d . . .
H2O6 H 0.0926 0.2555 0.0037 0.039 Uiso 1 1 d R . .
H1O6 H 0.1052 0.3200 -0.0275 0.039 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C027 O10 H10 109.5 . .
C034 O7 H7 109.9 . .
O2 Na1 O1 94.80(8) . .
O2 Na1 O1W 169.76(9) . .
O1 Na1 O1W 77.74(8) . .
O2 Na1 O3W 94.92(9) . .
O1 Na1 O3W 87.35(9) . .
O1W Na1 O3W 91.76(10) . .
O2 Na1 O2W 89.55(8) . .
O1 Na1 O2W 165.63(8) . .
O1W Na1 O2W 99.39(8) . .
O3W Na1 O2W 78.62(9) . .
O2 Na1 O18 76.83(8) . .
O1 Na1 O18 114.62(8) . .
O1W Na1 O18 99.73(8) . .
O3W Na1 O18 156.84(10) . .
O2W Na1 O18 79.70(8) . .
O2 Na1 O17 73.92(7) . .
O1 Na1 O17 69.51(7) . .
O1W Na1 O17 96.71(8) . .
O3W Na1 O17 152.88(9) . .
O2W Na1 O17 124.86(7) . .
O18 Na1 O17 45.61(7) . .
O2 Na1 N15 67.79(7) . .
O1 Na1 N15 92.94(8) . .
O1W Na1 N15 105.24(8) . .
O3W Na1 N15 162.68(9) . .
O2W Na1 N15 101.38(8) . .
O18 Na1 N15 23.64(7) . .
O17 Na1 N15 23.61(6) . .
O2 Na1 H2O1 159.3 . .
O1 Na1 H2O1 65.7 . .
O1W Na1 H2O1 18.2 . .
O3W Na1 H2O1 78.0 . .
O2W Na1 H2O1 107.7 . .
O18 Na1 H2O1 116.7 . .
O17 Na1 H2O1 103.6 . .
N15 Na1 H2O1 117.8 . .
O2 Na1 H1O2 79.1 . .
O1 Na1 H1O2 150.4 . .
O1W Na1 H1O2 110.9 . .
O3W Na1 H1O2 64.7 . .
O2W Na1 H1O2 18.6 . .
O18 Na1 H1O2 92.3 . .
O17 Na1 H1O2 133.8 . .
N15 Na1 H1O2 110.8 . .
H2O1 Na1 H1O2 114.1 . .
C007 O2 Na1 140.27(16) . .
C009 O1 Na1 138.43(18) . .
C004 N5 C008 119.9(2) . .
C004 N5 C001 112.95(19) . .
C008 N5 C001 126.7(2) . .
C003 N8 C011 122.8(2) . .
C003 N8 C015 112.4(2) . .
C011 N8 C015 123.07(19) . .
C007 N10 C019 121.8(2) . .
C007 N10 C017 112.49(19) . .
C019 N10 C017 123.4(2) . .
C009 N3 C006 112.55(19) 2_665 .
C009 N3 C012 122.5(2) 2_665 .
C006 N3 C012 123.1(2) . .
C007 N9 C015 113.23(19) . .
C007 N9 C005 123.0(2) . .
C015 N9 C005 122.21(19) . .
C004 N6 C005 120.1(2) . .
C004 N6 C010 112.87(19) . .
C005 N6 C010 127.03(19) . .
C014 N4 C012 120.6(2) . .
C014 N4 C001 113.17(19) . .
C012 N4 C001 126.2(2) . .
C009 N12 C013 112.98(19) . .
C009 N12 C019 123.4(2) . .
C013 N12 C019 123.5(2) . .
C014 N7 C011 120.6(2) . .
C014 N7 C010 113.5(2) . .
C011 N7 C010 125.78(19) . .
N15 O17 Na1 91.05(17) . .
C003 N11 C023 122.6(2) . .
C003 N11 C017 112.97(19) . .
C023 N11 C017 124.0(2) . .
C002 N2 C006 112.97(19) . .
C002 N2 C008 122.7(2) . .
C006 N2 C008 123.7(2) . .
C025 O16 H16 109.5 . .
C002 N1 C013 112.77(19) . 2_665
C002 N1 C023 120.8(2) . 2_665
C013 N1 C023 123.7(2) 2_665 2_665
N5 C001 N4 113.24(19) . .
N5 C001 C016 110.2(2) . .
N4 C001 C016 111.9(2) . .
N5 C001 C010 102.90(18) . .
N4 C001 C010 102.67(18) . .
C016 C001 C010 115.52(19) . .
O4 C002 N1 126.2(2) . .
O4 C002 N2 125.9(2) . .
N1 C002 N2 107.8(2) . .
O6 C003 N11 126.5(2) . .
O6 C003 N8 125.4(2) . .
N11 C003 N8 108.1(2) . .
O3 C004 N5 125.9(2) . .
O3 C004 N6 125.1(2) . .
N5 C004 N6 108.9(2) . .
N9 C005 N6 114.48(19) . .
N9 C005 H00A 108.6 . .
N6 C005 H00A 108.6 . .
N9 C005 H00B 108.6 . .
N6 C005 H00B 108.6 . .
H00A C005 H00B 107.6 . .
N15 O18 Na1 92.24(16) . .
N2 C006 N3 114.3(2) . .
N2 C006 C013 103.04(19) . 2_665
N3 C006 C013 103.40(18) . 2_665
N2 C006 H006 111.8 . .
N3 C006 H006 111.8 . .
C013 C006 H006 111.8 2_665 .
O17 N15 O18 122.0(2) . .
O17 N15 C020 118.9(2) . .
O18 N15 C020 119.0(2) . .
O17 N15 Na1 65.34(15) . .
O18 N15 Na1 64.13(15) . .
C020 N15 Na1 150.46(16) . .
O2 C007 N9 126.8(2) . .
O2 C007 N10 125.8(2) . .
N9 C007 N10 107.4(2) . .
N2 C008 N5 113.8(2) . .
N2 C008 H00C 108.8 . .
N5 C008 H00C 108.8 . .
N2 C008 H00D 108.8 . .
N5 C008 H00D 108.8 . .
H00C C008 H00D 107.7 . .
O1 C009 N12 126.2(2) . .
O1 C009 N3 125.8(2) . 2_665
N12 C009 N3 108.0(2) . 2_665
N7 C010 N6 113.94(19) . .
N7 C010 C018 111.3(2) . .
N6 C010 C018 110.93(19) . .
N7 C010 C001 102.22(18) . .
N6 C010 C001 102.34(18) . .
C018 C010 C001 115.7(2) . .
N8 C011 N7 114.5(2) . .
N8 C011 H01A 108.6 . .
N7 C011 H01A 108.6 . .
N8 C011 H01B 108.6 . .
N7 C011 H01B 108.6 . .
H01A C011 H01B 107.6 . .
N3 C012 N4 114.6(2) . .
N3 C012 H01C 108.6 . .
N4 C012 H01C 108.6 . .
N3 C012 H01D 108.6 . .
N4 C012 H01D 108.6 . .
H01C C012 H01D 107.6 . .
N1 C013 N12 114.41(19) 2_665 .
N1 C013 C006 103.24(18) 2_665 2_665
N12 C013 C006 102.90(19) . 2_665
N1 C013 H013 111.9 2_665 .
N12 C013 H013 111.9 . .
C006 C013 H013 111.9 2_665 .
O5 C014 N4 126.1(2) . .
O5 C014 N7 125.5(2) . .
N4 C014 N7 108.4(2) . .
N9 C015 N8 114.13(19) . .
N9 C015 C017 103.35(19) . .
N8 C015 C017 103.35(18) . .
N9 C015 H015 111.8 . .
N8 C015 H015 111.8 . .
C017 C015 H015 111.8 . .
C001 C016 H01E 109.5 . .
C001 C016 H01F 109.5 . .
H01E C016 H01F 109.5 . .
C001 C016 H01G 109.5 . .
H01E C016 H01G 109.5 . .
H01F C016 H01G 109.5 . .
N11 C017 N10 114.57(19) . .
N11 C017 C015 103.07(19) . .
N10 C017 C015 103.36(19) . .
N11 C017 H017 111.7 . .
N10 C017 H017 111.7 . .
C015 C017 H017 111.7 . .
C010 C018 H01H 109.5 . .
C010 C018 H01I 109.5 . .
H01H C018 H01I 109.5 . .
C010 C018 H01J 109.5 . .
H01H C018 H01J 109.5 . .
H01I C018 H01J 109.5 . .
N10 C019 N12 114.6(2) . .
N10 C019 H01K 108.6 . .
N12 C019 H01K 108.6 . .
N10 C019 H01L 108.6 . .
N12 C019 H01L 108.6 . .
H01K C019 H01L 107.6 . .
C024 C020 C022 121.7(3) . .
C024 C020 N15 118.5(2) . .
C022 C020 N15 119.8(3) . .
C022 C021 C025 120.4(2) . .
C022 C021 H021 119.8 . .
C025 C021 H021 119.8 . .
C021 C022 C020 118.8(3) . .
C021 C022 H022 120.6 . .
C020 C022 H022 120.6 . .
N11 C023 N1 113.7(2) . 2_665
N11 C023 H02A 108.8 . .
N1 C023 H02A 108.8 2_665 .
N11 C023 H02B 108.8 . .
N1 C023 H02B 108.8 2_665 .
H02A C023 H02B 107.7 . .
C026 C024 C020 119.3(3) . .
C026 C024 H024 120.3 . .
C020 C024 H024 120.3 . .
O16 C025 C021 122.9(2) . .
O16 C025 C026 117.3(3) . .
C021 C025 C026 119.8(3) . .
C024 C026 C025 120.0(3) . .
C024 C026 H026 120.0 . .
C025 C026 H026 120.0 . .
O10 C027 C030 122.1(2) . .
O10 C027 C032 120.2(2) . .
C030 C027 C032 117.7(2) . .
O8 N16 O9 121.2(3) . .
O8 N16 C029 119.6(3) . .
O9 N16 C029 119.2(3) . .
C030 C028 C029 119.0(3) . .
C030 C028 H028 120.5 . .
C029 C028 H028 120.5 . .
C031 C029 C028 121.1(2) . .
C031 C029 N16 119.5(3) . .
C028 C029 N16 119.3(3) . .
C028 C030 C027 121.4(3) . .
C028 C030 H030 119.3 . .
C027 C030 H030 119.3 . .
C032 C031 C029 119.8(3) . .
C032 C031 H031 120.1 . .
C029 C031 H031 120.1 . .
C031 C032 C027 121.0(3) . .
C031 C032 H032 119.5 . .
C027 C032 H032 119.5 . .
O12 N13 O11 122.8(3) . .
O12 N13 C035 119.7(2) . .
O11 N13 C035 117.5(3) . .
C038 C033 C034 120.4(2) . .
C038 C033 H033 119.8 . .
C034 C033 H033 119.8 . .
O7 C034 C036 119.1(2) . .
O7 C034 C033 121.2(2) . .
C036 C034 C033 119.8(2) . .
C037 C035 C038 121.6(3) . .
C037 C035 N13 120.1(2) . .
C038 C035 N13 118.3(3) . .
C037 C036 C034 119.6(3) . .
C037 C036 H036 120.2 . .
C034 C036 H036 120.2 . .
C035 C037 C036 119.7(3) . .
C035 C037 H037 120.2 . .
C036 C037 H037 120.2 . .
C033 C038 C035 118.9(3) . .
C033 C038 H038 120.5 . .
C035 C038 H038 120.5 . .
C041 O13 H13 109.5 . .
C040 C039 C041 120.6(4) . .
C040 C039 H039 119.7 . .
C041 C039 H039 119.7 . .
C039 C040 C043 119.3(3) . .
C039 C040 H040 120.3 . .
C043 C040 H040 120.3 . .
O13 C041 C039 117.1(4) . .
O13 C041 C042 123.6(3) . .
C039 C041 C042 119.3(4) . .
C044 C042 C041 120.3(3) . .
C044 C042 H042 119.9 . .
C041 C042 H042 119.9 . .
C044 C043 C040 122.0(4) . .
C044 C043 N14 119.6(4) . .
C040 C043 N14 118.4(3) . .
C043 C044 C042 118.6(4) . .
C043 C044 H044 120.7 . .
C042 C044 H044 120.7 . .
O15 N14 O14 123.2(4) . .
O15 N14 C043 118.9(4) . .
O14 N14 C043 117.9(4) . .
Na1 O1W H3O1 125.1 . .
Na1 O1W H2O1 95.4 . .
H3O1 O1W H2O1 109.6 . .
Na1 O1W H1O1 103.9 . .
H3O1 O1W H1O1 110.1 . .
H2O1 O1W H1O1 111.8 . .
Na1 O2W H1O2 93.0 . .
Na1 O2W H2O2 98.1 . .
H1O2 O2W H2O2 92.4 . .
Na1 O3W H1O3 109.8 . .
Na1 O3W H2O3 105.1 . .
H1O3 O3W H2O3 117.8 . .
H1O4 O4W H2O4 108.0 . .
H1O5 O5W H2O5 96.2 . .
H2O6 O6W H1O6 106.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1' H1O5 1.0990 .
O10 C027 1.303(3) .
O10 H10 0.8200 .
O7 C034 1.345(3) .
O7 H7 0.8149 .
O14 N14 1.193(5) .
Na1 O2 2.367(2) .
Na1 O1 2.390(2) .
Na1 O1W 2.415(3) .
Na1 O3W 2.448(3) .
Na1 O2W 2.490(2) .
Na1 O18 2.745(3) .
Na1 O17 2.771(3) .
Na1 N15 3.048(3) .
Na1 H2O1 2.6239 .
Na1 H1O2 2.6754 .
O2 C007 1.209(3) .
O5 C014 1.214(3) .
O6 C003 1.216(3) .
O1 C009 1.214(3) .
O3 C004 1.212(3) .
O4 C002 1.209(3) .
N5 C004 1.360(3) .
N5 C008 1.439(3) .
N5 C001 1.452(3) .
N8 C003 1.368(3) .
N8 C011 1.432(3) .
N8 C015 1.439(3) .
N10 C007 1.376(3) .
N10 C019 1.440(3) .
N10 C017 1.443(3) .
N3 C009 1.365(3) 2_665
N3 C006 1.443(3) .
N3 C012 1.443(3) .
N9 C007 1.368(3) .
N9 C015 1.434(3) .
N9 C005 1.440(3) .
N6 C004 1.366(3) .
N6 C005 1.443(3) .
N6 C010 1.458(3) .
N4 C014 1.361(3) .
N4 C012 1.448(3) .
N4 C001 1.458(3) .
N12 C009 1.364(3) .
N12 C013 1.443(3) .
N12 C019 1.443(3) .
N7 C014 1.364(3) .
N7 C011 1.449(3) .
N7 C010 1.455(3) .
O17 N15 1.221(3) .
N11 C003 1.356(3) .
N11 C023 1.435(3) .
N11 C017 1.440(3) .
N2 C002 1.366(3) .
N2 C006 1.435(3) .
N2 C008 1.437(3) .
O16 C025 1.339(3) .
O16 H16 0.8200 .
N1 C002 1.362(3) .
N1 C013 1.438(3) 2_665
N1 C023 1.441(3) 2_665
C001 C016 1.518(3) .
C001 C010 1.582(3) .
C005 H00A 0.9700 .
C005 H00B 0.9700 .
O18 N15 1.223(3) .
C006 C013 1.550(3) 2_665
C006 H006 0.9800 .
N15 C020 1.441(4) .
C008 H00C 0.9700 .
C008 H00D 0.9700 .
C009 N3 1.365(3) 2_665
C010 C018 1.516(3) .
C011 H01A 0.9700 .
C011 H01B 0.9700 .
C012 H01C 0.9700 .
C012 H01D 0.9700 .
C013 N1 1.438(3) 2_665
C013 C006 1.550(3) 2_665
C013 H013 0.9800 .
C015 C017 1.547(3) .
C015 H015 0.9800 .
C016 H01E 0.9600 .
C016 H01F 0.9600 .
C016 H01G 0.9600 .
C017 H017 0.9800 .
C018 H01H 0.9600 .
C018 H01I 0.9600 .
C018 H01J 0.9600 .
C019 H01K 0.9700 .
C019 H01L 0.9700 .
C020 C024 1.381(4) .
C020 C022 1.381(4) .
C021 C022 1.377(4) .
C021 C025 1.388(4) .
C021 H021 0.9300 .
C022 H022 0.9300 .
C023 N1 1.441(3) 2_665
C023 H02A 0.9700 .
C023 H02B 0.9700 .
C024 C026 1.370(4) .
C024 H024 0.9300 .
C025 C026 1.394(4) .
C026 H026 0.9300 .
C027 C030 1.405(4) .
C027 C032 1.414(4) .
O9 N16 1.228(4) .
N16 O8 1.220(4) .
N16 C029 1.423(4) .
C028 C030 1.376(4) .
C028 C029 1.389(4) .
C028 H028 0.9300 .
C029 C031 1.382(4) .
C030 H030 0.9300 .
C031 C032 1.366(4) .
C031 H031 0.9300 .
C032 H032 0.9300 .
O12 N13 1.219(3) .
N13 O11 1.225(3) .
N13 C035 1.459(4) .
C033 C038 1.372(4) .
C033 C034 1.388(4) .
C033 H033 0.9300 .
C034 C036 1.388(4) .
C035 C037 1.369(4) .
C035 C038 1.377(4) .
C036 C037 1.378(4) .
C036 H036 0.9300 .
C037 H037 0.9300 .
C038 H038 0.9300 .
O13 C041 1.341(5) .
O13 H13 0.8200 .
C039 C040 1.354(5) .
C039 C041 1.383(5) .
C039 H039 0.9300 .
C040 C043 1.380(5) .
C040 H040 0.9300 .
C041 C042 1.399(6) .
C042 C044 1.374(6) .
C042 H042 0.9300 .
C043 C044 1.369(5) .
C043 N14 1.468(5) .
O15 N14 1.188(4) .
C044 H044 0.9300 .
O1W H3O1 0.8298 .
O1W H2O1 0.8211 .
O1W H1O1 0.8139 .
O2W H1O2 0.8555 .
O2W H2O2 0.8927 .
O3W H1O3 0.8443 .
O3W H2O3 0.7816 .
O4W H1O4 0.9067 .
O4W H2O4 0.9042 .
O5W H1O5 0.8713 .
O5W H2O5 0.8262 .
O6W H2O6 0.8512 .
O6W H1O6 0.8424 .
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
O10 H10 O7 0.82 1.79 2.532(3) 149.3 2_765
O7 H7 O5W 0.81 2.08 2.892(6) 171.4 .
O16 H16 O2W 0.82 1.83 2.639(3) 170.9 2_666
O13 H13 F1 0.82 1.90 2.558(5) 136.4 .
O13 H13 F1' 0.82 2.13 2.829(6) 142.4 .
O1W H3O1 O10 0.83 2.02 2.840(3) 172.5 2_665
O1W H2O1 O5 0.82 2.08 2.893(3) 168.7 2_665
O1W H1O1 F1 0.81 2.05 2.826(5) 158.2 .
O1W H1O1 O5W 0.81 2.56 3.074(5) 122.6 2_655
O2W H1O2 O3 0.86 2.01 2.695(3) 135.9 .
O2W H1O2 O4 0.86 2.63 3.165(3) 121.4 .
O2W H2O2 O6W 0.89 1.80 2.679(3) 166.7 .
O3W H1O3 O6 0.84 2.37 3.163(4) 157.5 2_665
O3W H2O3 O4W 0.78 2.10 2.790(5) 147.9 2_665
O4W H2O4 O3W 0.90 2.63 2.885(6) 97.1 .
O5W H1O5 F1' 0.87 1.10 1.889(6) 146.7 .
O5W H1O5 F1 0.87 1.89 2.745(7) 165.2 .
O5W H2O5 F1 0.83 1.83 2.423(7) 127.1 2_655
O5W H2O5 O1W 0.83 2.45 3.074(5) 133.2 2_655
O6W H2O6 O10 0.85 1.91 2.748(3) 169.0 2_665
O6W H1O6 O6 0.84 2.01 2.827(3) 162.5 2_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Na1 O2 C007 38.5(3) . .
O1W Na1 O2 C007 81.3(5) . .
O3W Na1 O2 C007 -49.2(3) . .
O2W Na1 O2 C007 -127.7(3) . .
O18 Na1 O2 C007 152.7(3) . .
O17 Na1 O2 C007 105.6(3) . .
N15 Na1 O2 C007 129.8(3) . .
O2 Na1 O1 C009 -38.1(3) . .
O1W Na1 O1 C009 149.0(3) . .
O3W Na1 O1 C009 56.7(3) . .
O2W Na1 O1 C009 69.2(4) . .
O18 Na1 O1 C009 -115.8(3) . .
O17 Na1 O1 C009 -108.9(3) . .
N15 Na1 O1 C009 -106.0(3) . .
O2 Na1 O17 N15 71.16(15) . .
O1 Na1 O17 N15 172.74(16) . .
O1W Na1 O17 N15 -113.06(16) . .
O3W Na1 O17 N15 139.6(2) . .
O2W Na1 O17 N15 -6.67(18) . .
O18 Na1 O17 N15 -16.00(14) . .
C004 N5 C001 N4 111.9(2) . .
C008 N5 C001 N4 -75.9(3) . .
C004 N5 C001 C016 -121.9(2) . .
C008 N5 C001 C016 50.3(3) . .
C004 N5 C001 C010 1.8(2) . .
C008 N5 C001 C010 174.0(2) . .
C014 N4 C001 N5 -110.0(2) . .
C012 N4 C001 N5 72.7(3) . .
C014 N4 C001 C016 124.7(2) . .
C012 N4 C001 C016 -52.6(3) . .
C014 N4 C001 C010 0.2(2) . .
C012 N4 C001 C010 -177.0(2) . .
C013 N1 C002 O4 176.8(2) 2_665 .
C023 N1 C002 O4 14.9(4) 2_665 .
C013 N1 C002 N2 -2.9(3) 2_665 .
C023 N1 C002 N2 -164.8(2) 2_665 .
C006 N2 C002 O4 -179.2(2) . .
C008 N2 C002 O4 -7.9(4) . .
C006 N2 C002 N1 0.4(3) . .
C008 N2 C002 N1 171.8(2) . .
C023 N11 C003 O6 4.6(4) . .
C017 N11 C003 O6 177.8(2) . .
C023 N11 C003 N8 -174.7(2) . .
C017 N11 C003 N8 -1.5(3) . .
C011 N8 C003 O6 -11.4(4) . .
C015 N8 C003 O6 -177.0(2) . .
C011 N8 C003 N11 167.9(2) . .
C015 N8 C003 N11 2.3(3) . .
C008 N5 C004 O3 2.5(4) . .
C001 N5 C004 O3 175.2(2) . .
C008 N5 C004 N6 -174.27(19) . .
C001 N5 C004 N6 -1.5(3) . .
C005 N6 C004 O3 2.4(4) . .
C010 N6 C004 O3 -176.3(2) . .
C005 N6 C004 N5 179.18(19) . .
C010 N6 C004 N5 0.4(3) . .
C007 N9 C005 N6 -108.3(2) . .
C015 N9 C005 N6 86.9(3) . .
C004 N6 C005 N9 96.5(2) . .
C010 N6 C005 N9 -84.9(3) . .
O2 Na1 O18 N15 -64.29(16) . .
O1 Na1 O18 N15 24.99(18) . .
O1W Na1 O18 N15 105.87(17) . .
O3W Na1 O18 N15 -135.4(2) . .
O2W Na1 O18 N15 -156.25(17) . .
O17 Na1 O18 N15 15.98(14) . .
C002 N2 C006 N3 -109.5(2) . .
C008 N2 C006 N3 79.2(3) . .
C002 N2 C006 C013 1.9(3) . 2_665
C008 N2 C006 C013 -169.4(2) . 2_665
C009 N3 C006 N2 114.9(2) 2_665 .
C012 N3 C006 N2 -80.3(3) . .
C009 N3 C006 C013 3.7(3) 2_665 2_665
C012 N3 C006 C013 168.5(2) . 2_665
Na1 O17 N15 O18 31.4(3) . .
Na1 O17 N15 C020 -147.1(2) . .
Na1 O18 N15 O17 -31.8(3) . .
Na1 O18 N15 C020 146.8(2) . .
O2 Na1 N15 O17 -100.80(16) . .
O1 Na1 N15 O17 -6.81(15) . .
O1W Na1 N15 O17 71.28(16) . .
O3W Na1 N15 O17 -97.4(3) . .
O2W Na1 N15 O17 174.42(15) . .
O18 Na1 N15 O17 150.6(3) . .
O2 Na1 N15 O18 108.62(17) . .
O1 Na1 N15 O18 -157.39(17) . .
O1W Na1 N15 O18 -79.30(17) . .
O3W Na1 N15 O18 112.1(3) . .
O2W Na1 N15 O18 23.84(17) . .
O17 Na1 N15 O18 -150.6(3) . .
O2 Na1 N15 C020 4.9(4) . .
O1 Na1 N15 C020 98.9(4) . .
O1W Na1 N15 C020 177.0(4) . .
O3W Na1 N15 C020 8.3(6) . .
O2W Na1 N15 C020 -79.9(4) . .
O18 Na1 N15 C020 -103.7(4) . .
O17 Na1 N15 C020 105.7(4) . .
Na1 O2 C007 N9 131.1(2) . .
Na1 O2 C007 N10 -50.0(4) . .
C015 N9 C007 O2 175.5(2) . .
C005 N9 C007 O2 9.6(4) . .
C015 N9 C007 N10 -3.6(3) . .
C005 N9 C007 N10 -169.5(2) . .
C019 N10 C007 O2 -11.6(4) . .
C017 N10 C007 O2 -175.1(2) . .
C019 N10 C007 N9 167.5(2) . .
C017 N10 C007 N9 4.1(3) . .
C002 N2 C008 N5 104.2(3) . .
C006 N2 C008 N5 -85.4(3) . .
C004 N5 C008 N2 -101.3(3) . .
C001 N5 C008 N2 87.0(3) . .
Na1 O1 C009 N12 54.4(4) . .
Na1 O1 C009 N3 -127.2(2) . 2_665
C013 N12 C009 O1 178.7(2) . .
C019 N12 C009 O1 2.2(4) . .
C013 N12 C009 N3 0.0(3) . 2_665
C019 N12 C009 N3 -176.5(2) . 2_665
C014 N7 C010 N6 111.2(2) . .
C011 N7 C010 N6 -72.5(3) . .
C014 N7 C010 C018 -122.4(2) . .
C011 N7 C010 C018 53.8(3) . .
C014 N7 C010 C001 1.6(2) . .
C011 N7 C010 C001 177.9(2) . .
C004 N6 C010 N7 -108.8(2) . .
C005 N6 C010 N7 72.5(3) . .
C004 N6 C010 C018 124.6(2) . .
C005 N6 C010 C018 -54.0(3) . .
C004 N6 C010 C001 0.7(2) . .
C005 N6 C010 C001 -178.0(2) . .
N5 C001 C010 N7 116.76(19) . .
N4 C001 C010 N7 -1.0(2) . .
C016 C001 C010 N7 -123.1(2) . .
N5 C001 C010 N6 -1.4(2) . .
N4 C001 C010 N6 -119.23(18) . .
C016 C001 C010 N6 118.7(2) . .
N5 C001 C010 C018 -122.2(2) . .
N4 C001 C010 C018 120.0(2) . .
C016 C001 C010 C018 -2.0(3) . .
C003 N8 C011 N7 108.6(3) . .
C015 N8 C011 N7 -87.3(3) . .
C014 N7 C011 N8 -98.6(3) . .
C010 N7 C011 N8 85.4(3) . .
C009 N3 C012 N4 -109.9(3) 2_665 .
C006 N3 C012 N4 86.8(3) . .
C014 N4 C012 N3 98.9(3) . .
C001 N4 C012 N3 -84.0(3) . .
C009 N12 C013 N1 109.1(2) . 2_665
C019 N12 C013 N1 -74.5(3) . 2_665
C009 N12 C013 C006 -2.2(3) . 2_665
C019 N12 C013 C006 174.3(2) . 2_665
C012 N4 C014 O5 0.4(4) . .
C001 N4 C014 O5 -177.1(2) . .
C012 N4 C014 N7 178.2(2) . .
C001 N4 C014 N7 0.8(3) . .
C011 N7 C014 O5 -0.2(4) . .
C010 N7 C014 O5 176.3(2) . .
C011 N7 C014 N4 -178.05(19) . .
C010 N7 C014 N4 -1.6(3) . .
C007 N9 C015 N8 113.2(2) . .
C005 N9 C015 N8 -80.7(3) . .
C007 N9 C015 C017 1.7(2) . .
C005 N9 C015 C017 167.82(19) . .
C003 N8 C015 N9 -113.6(2) . .
C011 N8 C015 N9 80.9(3) . .
C003 N8 C015 C017 -2.1(2) . .
C011 N8 C015 C017 -167.7(2) . .
C003 N11 C017 N10 111.7(2) . .
C023 N11 C017 N10 -75.2(3) . .
C003 N11 C017 C015 0.2(3) . .
C023 N11 C017 C015 173.3(2) . .
C007 N10 C017 N11 -114.3(2) . .
C019 N10 C017 N11 82.6(3) . .
C007 N10 C017 C015 -2.9(2) . .
C019 N10 C017 C015 -166.1(2) . .
N9 C015 C017 N11 120.30(19) . .
N8 C015 C017 N11 1.1(2) . .
N9 C015 C017 N10 0.7(2) . .
N8 C015 C017 N10 -118.50(19) . .
C007 N10 C019 N12 109.0(2) . .
C017 N10 C019 N12 -89.3(3) . .
C009 N12 C019 N10 -103.1(3) . .
C013 N12 C019 N10 80.8(3) . .
O17 N15 C020 C024 10.5(4) . .
O18 N15 C020 C024 -168.2(3) . .
Na1 N15 C020 C024 -80.1(4) . .
O17 N15 C020 C022 -169.2(2) . .
O18 N15 C020 C022 12.1(4) . .
Na1 N15 C020 C022 100.2(4) . .
C025 C021 C022 C020 0.4(4) . .
C024 C020 C022 C021 0.1(4) . .
N15 C020 C022 C021 179.8(2) . .
C003 N11 C023 N1 -106.3(3) . 2_665
C017 N11 C023 N1 81.2(3) . 2_665
C022 C020 C024 C026 -0.2(4) . .
N15 C020 C024 C026 -179.9(3) . .
C022 C021 C025 O16 178.9(3) . .
C022 C021 C025 C026 -0.8(4) . .
C020 C024 C026 C025 -0.1(5) . .
O16 C025 C026 C024 -179.1(3) . .
C021 C025 C026 C024 0.6(4) . .
C030 C028 C029 C031 1.0(4) . .
C030 C028 C029 N16 -179.7(2) . .
O8 N16 C029 C031 -5.2(4) . .
O9 N16 C029 C031 175.3(3) . .
O8 N16 C029 C028 175.5(3) . .
O9 N16 C029 C028 -3.9(4) . .
C029 C028 C030 C027 -0.6(4) . .
O10 C027 C030 C028 -177.9(3) . .
C032 C027 C030 C028 0.0(4) . .
C028 C029 C031 C032 -0.8(5) . .
N16 C029 C031 C032 179.9(3) . .
C029 C031 C032 C027 0.2(5) . .
O10 C027 C032 C031 178.1(3) . .
C030 C027 C032 C031 0.2(5) . .
C038 C033 C034 O7 -178.8(2) . .
C038 C033 C034 C036 0.8(4) . .
O12 N13 C035 C037 171.0(3) . .
O11 N13 C035 C037 -8.7(4) . .
O12 N13 C035 C038 -8.1(4) . .
O11 N13 C035 C038 172.2(3) . .
O7 C034 C036 C037 178.8(3) . .
C033 C034 C036 C037 -0.8(4) . .
C038 C035 C037 C036 -0.5(4) . .
N13 C035 C037 C036 -179.6(3) . .
C034 C036 C037 C035 0.7(4) . .
C034 C033 C038 C035 -0.6(4) . .
C037 C035 C038 C033 0.5(4) . .
N13 C035 C038 C033 179.6(2) . .
C041 C039 C040 C043 -0.9(5) . .
C040 C039 C041 O13 179.5(3) . .
C040 C039 C041 C042 0.8(5) . .
O13 C041 C042 C044 -179.1(3) . .
C039 C041 C042 C044 -0.5(5) . .
C039 C040 C043 C044 0.6(5) . .
C039 C040 C043 N14 -179.9(3) . .
C040 C043 C044 C042 -0.3(5) . .
N14 C043 C044 C042 -179.8(3) . .
C041 C042 C044 C043 0.3(5) . .
C044 C043 N14 O15 -175.3(4) . .
C040 C043 N14 O15 5.1(6) . .
C044 C043 N14 O14 4.7(7) . .
C040 C043 N14 O14 -174.8(5) . .
