#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:25:50 +0200 (Fri, 08 Nov 2019) $
#$Revision: 225060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/68/7156858.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_7156858
loop_
_publ_author_name
'Xue, Weijian'
'Zavalij, Peter Y.'
'Isaacs, Lyle'
_publ_section_title
;
 Triazole functionalized acyclic cucurbit[n]uril-type receptors:
 host·guest recognition properties.
;
_journal_issue                   22
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5561
_journal_page_last               5569
_journal_paper_doi               10.1039/c9ob00906j
_journal_volume                  17
_journal_year                    2019
_chemical_formula_moiety
'C70 H83.21 N28 Na3.31 O24 S4, 13.447(O), 4.187(C)'
_chemical_formula_sum            'C74.18 H83.2 N28 Na3.31 O37.45 S4'
_chemical_formula_weight         2170.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2015 & ZCIF'
_audit_update_record
;
2019-04-19 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                92.0893(11)
_cell_angle_beta                 104.0826(11)
_cell_angle_gamma                111.3011(10)
_cell_formula_units_Z            2
_cell_length_a                   14.8017(12)
_cell_length_b                   18.2064(15)
_cell_length_c                   20.8364(18)
_cell_measurement_reflns_used    18443
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.2
_cell_volume                     5025.6(7)
_computing_cell_refinement       'Apex2, Saint'
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009)'
_computing_publication_material  'Apex2, SHELXL-2015, Platon (Spek, 2015)'
_computing_structure_refinement  'ShelXL-2015 (Sheldrick, 2015c)'
_computing_structure_solution    'ShelXT-2014 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0727612
_diffrn_orient_matrix_UB_12      0.0303855
_diffrn_orient_matrix_UB_13      0.0031876
_diffrn_orient_matrix_UB_21      0.0140990
_diffrn_orient_matrix_UB_22      0.0143954
_diffrn_orient_matrix_UB_23      0.0492065
_diffrn_orient_matrix_UB_31      0.0140470
_diffrn_orient_matrix_UB_32      -0.0491181
_diffrn_orient_matrix_UB_33      0.0080288
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58822
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.063
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2248
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: H20 / EtOH'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1946
_refine_ls_number_reflns         20366
_refine_ls_number_restraints     3813
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.1205
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0110P)²+22.4400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14344
_reflns_number_total             20366
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ob00906j2.cif
_cod_data_source_block           UM3117
_cod_depositor_comments          'Adding full bibliography for 7156858.cif.'
_cod_original_formula_sum        'C74.18 H83.20 N28 Na3.31 O37.45 S4'
_cod_database_code               7156858
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.952
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O201 O -0.051(2) 0.6782(18) 0.8673(16) 0.114(2) Uani 0.140(4) 1 d D . P A 2
O202 O -0.041(3) 0.5627(14) 0.8155(17) 0.106(2) Uani 0.140(4) 1 d D . P A 2
O203 O 0.0878(18) 0.642(2) 0.9154(11) 0.100(2) Uani 0.140(4) 1 d D . P A 2
S204 S 0.0154(10) 0.6417(9) 0.8548(6) 0.0774(7) Uani 0.140(4) 1 d D . P A 2
C205 C 0.084(2) 0.6982(19) 0.8010(16) 0.085(3) Uani 0.140(4) 1 d D . P A 2
H20A H 0.035439 0.700366 0.759809 0.102 Uiso 0.140(4) 1 calc R U P A 2
H20B H 0.123672 0.753418 0.823741 0.102 Uiso 0.140(4) 1 calc R U P A 2
C206 C 0.154(4) 0.665(3) 0.782(2) 0.093(3) Uani 0.140(4) 1 d D . P A 2
H20C H 0.120811 0.606016 0.773074 0.112 Uiso 0.140(4) 1 calc R U P A 2
H20D H 0.215425 0.678728 0.820075 0.112 Uiso 0.140(4) 1 calc R U P A 2
C207 C 0.184(4) 0.696(3) 0.721(2) 0.095(3) Uani 0.140(4) 1 d D . P A 2
H20E H 0.122330 0.681304 0.683654 0.114 Uiso 0.140(4) 1 calc R U P A 2
H20F H 0.214779 0.755109 0.730367 0.114 Uiso 0.140(4) 1 calc R U P A 2
C208 C 0.253(8) 0.669(6) 0.700(4) 0.083(3) Uani 0.140(4) 1 d D . P A 2
H20G H 0.310806 0.678813 0.739852 0.100 Uiso 0.140(4) 1 calc R U P A 2
H20H H 0.219012 0.610901 0.687550 0.100 Uiso 0.140(4) 1 calc R U P A 2
O1 O 0.1197(5) 0.5747(4) 0.8908(3) 0.114(2) Uani 0.860(4) 1 d D . P A 1
O2 O 0.0689(5) 0.6850(3) 0.8971(3) 0.106(2) Uani 0.860(4) 1 d D . P A 1
O3 O -0.0433(4) 0.5599(4) 0.8280(3) 0.100(2) Uani 0.860(4) 1 d D . P A 1
S4 S 0.05778(17) 0.61440(14) 0.85545(10) 0.0774(7) Uani 0.860(4) 1 d D . P A 1
C5 C 0.1051(5) 0.6499(5) 0.7867(3) 0.085(3) Uani 0.860(4) 1 d D . P A 1
H5A H 0.099189 0.604001 0.756612 0.102 Uiso 0.860(4) 1 calc R U P A 1
H5B H 0.063160 0.676461 0.761073 0.102 Uiso 0.860(4) 1 calc R U P A 1
C6 C 0.2131(6) 0.7073(5) 0.8082(4) 0.093(3) Uani 0.860(4) 1 d D . P A 1
H6A H 0.255135 0.681898 0.835575 0.112 Uiso 0.860(4) 1 calc R U P A 1
H6B H 0.218974 0.754844 0.836097 0.112 Uiso 0.860(4) 1 calc R U P A 1
C7 C 0.2511(7) 0.7321(5) 0.7481(4) 0.095(3) Uani 0.860(4) 1 d D . P A 1
H7A H 0.203911 0.751703 0.718657 0.114 Uiso 0.860(4) 1 calc R U P A 1
H7B H 0.317422 0.777045 0.763592 0.114 Uiso 0.860(4) 1 calc R U P A 1
C8 C 0.2617(12) 0.6699(8) 0.7096(6) 0.083(3) Uani 0.860(4) 1 d D . P A 1
H8A H 0.196724 0.623522 0.695686 0.100 Uiso 0.860(4) 1 calc R U P A 1
H8B H 0.312815 0.652696 0.737518 0.100 Uiso 0.860(4) 1 calc R U P A 1
N9 N 0.2930(4) 0.6985(3) 0.6495(3) 0.0671(13) Uani 1 1 d D . . . .
N10 N 0.2348(3) 0.6654(3) 0.5875(3) 0.0685(14) Uani 1 1 d D . . . .
N11 N 0.2857(3) 0.7007(3) 0.5459(2) 0.0661(13) Uani 1 1 d D . . . .
C12 C 0.3751(4) 0.7569(3) 0.5821(3) 0.0572(14) Uani 1 1 d D . . . .
C13 C 0.3796(4) 0.7558(3) 0.6481(3) 0.0631(15) Uani 1 1 d D . . . .
H13 H 0.432824 0.788677 0.685137 0.076 Uiso 1 1 calc R U . . .
C14 C 0.4515(4) 0.8053(3) 0.5494(3) 0.0633(15) Uani 1 1 d D . . . .
H14A H 0.417937 0.814173 0.504851 0.076 Uiso 0.735(4) 1 calc R U P . .
H14B H 0.493507 0.857667 0.576909 0.076 Uiso 0.735(4) 1 calc R U P . .
O15 O 0.5125(3) 0.7614(2) 0.54318(19) 0.0540(9) Uani 1 1 d D . . . .
C16 C 0.5903(4) 0.7963(3) 0.5155(3) 0.0498(12) Uani 1 1 d D . . . .
C17 C 0.6120(4) 0.8706(3) 0.4944(3) 0.0612(15) Uani 1 1 d D . . . .
H17 H 0.571027 0.899527 0.497992 0.073 Uiso 1 1 calc R U . . .
C18 C 0.6929(4) 0.9028(3) 0.4683(3) 0.0640(15) Uani 1 1 d D . . . .
H18 H 0.707576 0.953965 0.454468 0.077 Uiso 1 1 calc R U . . .
C19 C 0.7528(4) 0.8611(3) 0.4622(3) 0.0529(13) Uani 1 1 d D . . . .
O20 O 0.8365(3) 0.8910(2) 0.4382(2) 0.0625(9) Uani 0.735(4) 1 d D U P B 1
C21 C 0.8490(6) 0.9597(4) 0.4065(4) 0.0689(17) Uani 0.735(4) 1 d D U P B 1
H21A H 0.861733 1.005674 0.439137 0.083 Uiso 0.735(4) 1 calc R U P B 1
H21B H 0.787190 0.951339 0.370477 0.083 Uiso 0.735(4) 1 calc R U P B 1
C22 C 1.0317(6) 1.0335(5) 0.3992(4) 0.0766(19) Uani 0.735(4) 1 d D U P B 1
H22 H 1.057025 1.073277 0.436989 0.092 Uiso 0.735(4) 1 calc R U P B 1
C23 C 0.9368(6) 0.9759(5) 0.3778(5) 0.0766(19) Uani 0.735(4) 1 d D U P B 1
N24 N 0.9319(5) 0.9344(4) 0.3208(4) 0.0826(16) Uani 0.735(4) 1 d D U P B 1
N25 N 1.0203(5) 0.9658(5) 0.3065(4) 0.0876(17) Uani 0.735(4) 1 d D U P B 1
N26 N 1.0817(5) 1.0232(5) 0.3569(4) 0.0875(17) Uani 0.735(4) 1 d D U P B 1
C27 C 1.1831(7) 1.0767(7) 0.3500(7) 0.1048(19) Uani 0.735(4) 1 d D U P B 1
H27A H 1.231475 1.098334 0.394739 0.126 Uiso 0.735(4) 1 calc R U P B 1
H27B H 1.209811 1.046117 0.324861 0.126 Uiso 0.735(4) 1 calc R U P B 1
C28 C 1.1714(8) 1.1402(7) 0.3154(6) 0.120(3) Uani 0.735(4) 1 d D U P B 1
H28A H 1.139372 1.166913 0.339574 0.144 Uiso 0.735(4) 1 calc R U P B 1
H28B H 1.124049 1.116979 0.270529 0.144 Uiso 0.735(4) 1 calc R U P B 1
C29 C 1.2664(9) 1.2030(6) 0.3066(6) 0.118(3) Uani 0.735(4) 1 d D U P B 1
H29A H 1.251814 1.249229 0.290776 0.142 Uiso 0.735(4) 1 calc R U P B 1
H29B H 1.318476 1.221656 0.350161 0.142 Uiso 0.735(4) 1 calc R U P B 1
C30 C 1.3052(8) 1.1710(6) 0.2580(6) 0.106(3) Uani 0.735(4) 1 d D U P B 1
H30A H 1.247463 1.135063 0.221459 0.127 Uiso 0.735(4) 1 calc R U P B 1
H30B H 1.341879 1.138919 0.280492 0.127 Uiso 0.735(4) 1 calc R U P B 1
S31 S 1.3886(4) 1.2471(3) 0.2226(2) 0.0793(10) Uani 0.735(4) 1 d D U P B 1
O32 O 1.3288(6) 1.2796(5) 0.1765(4) 0.123(3) Uani 0.735(4) 1 d D U P B 1
O33 O 1.4396(7) 1.2039(5) 0.1943(5) 0.096(2) Uani 0.735(4) 1 d D U P B 1
O34 O 1.4571(7) 1.3061(5) 0.2776(4) 0.090(2) Uani 0.735(4) 1 d D U P B 1
O220 O 0.8365(3) 0.8910(2) 0.4382(2) 0.0625(9) Uani 0.265(4) 1 d D U P B 2
C221 C 0.8250(11) 0.9155(12) 0.3743(6) 0.074(3) Uani 0.265(4) 1 d D U P B 2
H21C H 0.774361 0.940148 0.366186 0.088 Uiso 0.265(4) 1 calc R U P B 2
H21D H 0.801249 0.868926 0.339575 0.088 Uiso 0.265(4) 1 calc R U P B 2
C222 C 0.9855(15) 0.9715(10) 0.3316(12) 0.089(3) Uani 0.265(4) 1 d D U P B 2
C223 C 0.9246(16) 0.9743(9) 0.3710(12) 0.079(3) Uani 0.265(4) 1 d D U P B 2
N224 N 0.9527(13) 1.0524(9) 0.3942(10) 0.0826(16) Uani 0.265(4) 1 d D U P B 2
N225 N 1.0319(13) 1.0942(8) 0.3746(10) 0.0876(17) Uani 0.265(4) 1 d D U P B 2
N226 N 1.0615(11) 1.0424(10) 0.3461(11) 0.0875(17) Uani 0.265(4) 1 d D U P B 2
C227 C 1.1709(12) 1.0678(18) 0.3502(12) 0.1048(19) Uani 0.265(4) 1 d D U P B 2
H22A H 1.209729 1.112349 0.387150 0.126 Uiso 0.265(4) 1 calc R U P B 2
H22B H 1.191725 1.023011 0.361836 0.126 Uiso 0.265(4) 1 calc R U P B 2
C228 C 1.1975(15) 1.0923(15) 0.2913(11) 0.105(3) Uani 0.265(4) 1 d D U P B 2
H22C H 1.148384 1.114258 0.267795 0.126 Uiso 0.265(4) 1 calc R U P B 2
H22D H 1.186342 1.043654 0.262467 0.126 Uiso 0.265(4) 1 calc R U P B 2
C229 C 1.3012(13) 1.1518(15) 0.2942(11) 0.089(3) Uani 0.265(4) 1 d D U P B 2
H22E H 1.346544 1.123529 0.292140 0.107 Uiso 0.265(4) 1 calc R U P B 2
H22F H 1.329420 1.188133 0.336937 0.107 Uiso 0.265(4) 1 calc R U P B 2
C230 C 1.2957(13) 1.1995(16) 0.2365(12) 0.097(3) Uani 0.265(4) 1 d D U P B 2
H23C H 1.271401 1.240977 0.247658 0.116 Uiso 0.265(4) 1 calc R U P B 2
H23D H 1.244427 1.163544 0.196867 0.116 Uiso 0.265(4) 1 calc R U P B 2
S231 S 1.4103(10) 1.2470(9) 0.2136(7) 0.085(3) Uani 0.265(4) 1 d D U P B 2
O232 O 1.3871(15) 1.2766(11) 0.1506(8) 0.100(4) Uani 0.265(4) 1 d D U P B 2
O233 O 1.454(2) 1.1868(15) 0.2122(14) 0.096(2) Uani 0.265(4) 1 d D U P B 2
O234 O 1.475(2) 1.3125(15) 0.2653(11) 0.090(2) Uani 0.265(4) 1 d D U P B 2
C35 C 0.6283(4) 0.6730(3) 0.5357(2) 0.0434(11) Uani 1 1 d . . . . .
H35A H 0.687641 0.676855 0.572199 0.052 Uiso 1 1 calc R U . . .
H35B H 0.570664 0.662057 0.555044 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6503(4) 0.7531(3) 0.5098(2) 0.0445(11) Uani 1 1 d . . . . .
C37 C 0.7311(4) 0.7858(3) 0.4827(3) 0.0459(11) Uani 1 1 d . . . . .
C38 C 0.7972(4) 0.7410(3) 0.4752(3) 0.0510(12) Uani 1 1 d . . . . .
H38A H 0.848965 0.773016 0.453984 0.061 Uiso 1 1 calc R U . . .
H38B H 0.832707 0.734480 0.520108 0.061 Uiso 1 1 calc R U . . .
O39 O 0.4372(2) 0.5827(2) 0.44373(17) 0.0471(8) Uani 1 1 d . . . . .
C40 C 0.5142(3) 0.5743(3) 0.4388(2) 0.0414(10) Uani 1 1 d . . . . .
N41 N 0.6051(3) 0.6059(2) 0.4855(2) 0.0412(9) Uani 1 1 d . . . . .
C42 C 0.6839(4) 0.5933(3) 0.4620(3) 0.0446(11) Uani 1 1 d . . . . .
C43 C 0.7528(4) 0.5689(3) 0.5155(3) 0.0524(13) Uani 1 1 d . . . . .
H43A H 0.787299 0.611714 0.553354 0.079 Uiso 1 1 calc R U . . .
H43B H 0.802912 0.558803 0.497209 0.079 Uiso 1 1 calc R U . . .
H43C H 0.712806 0.520394 0.530595 0.079 Uiso 1 1 calc R U . . .
N44 N 0.7416(3) 0.6635(2) 0.4357(2) 0.0477(10) Uani 1 1 d . . . . .
C45 C 0.7308(4) 0.6493(3) 0.3698(3) 0.0514(13) Uani 1 1 d . . . . .
O46 O 0.7702(3) 0.6984(2) 0.3355(2) 0.0633(10) Uani 1 1 d . . . . .
C47 C 0.4328(4) 0.4752(3) 0.3384(2) 0.0464(11) Uani 1 1 d . . . . .
H47A H 0.436348 0.421923 0.336414 0.056 Uiso 1 1 calc R U . . .
H47B H 0.372548 0.470795 0.353166 0.056 Uiso 1 1 calc R U . . .
N48 N 0.5216(3) 0.5300(2) 0.3875(2) 0.0433(9) Uani 1 1 d . . . . .
C49 C 0.6237(4) 0.5310(3) 0.3974(3) 0.0453(11) Uani 1 1 d . . . . .
C50 C 0.6258(4) 0.4485(3) 0.4024(3) 0.0563(13) Uani 1 1 d . . . . .
H50A H 0.583596 0.413348 0.360701 0.084 Uiso 1 1 calc R U . . .
H50B H 0.599891 0.427139 0.439665 0.084 Uiso 1 1 calc R U . . .
H50C H 0.695315 0.451972 0.410041 0.084 Uiso 1 1 calc R U . . .
N51 N 0.6716(3) 0.5705(3) 0.3475(2) 0.0499(10) Uani 1 1 d . . . . .
C52 C 0.6575(4) 0.5359(4) 0.2811(3) 0.0579(14) Uani 1 1 d . . . . .
H52A H 0.652094 0.480155 0.282277 0.070 Uiso 1 1 calc R U . . .
H52B H 0.718162 0.565098 0.266500 0.070 Uiso 1 1 calc R U . . .
O53 O 0.2807(3) 0.5272(2) 0.26676(18) 0.0551(9) Uani 1 1 d . . . . .
C54 C 0.3388(4) 0.5140(3) 0.2401(3) 0.0479(12) Uani 1 1 d . . . . .
N55 N 0.4201(3) 0.4977(2) 0.2720(2) 0.0464(9) Uani 1 1 d . . . . .
C56 C 0.4696(4) 0.4790(3) 0.2254(3) 0.0520(12) Uani 1 1 d . . . . .
H56 H 0.468652 0.423877 0.226615 0.062 Uiso 1 1 calc R U . . .
N57 N 0.5693(3) 0.5362(3) 0.2318(2) 0.0517(10) Uani 1 1 d . . . . .
C58 C 0.5759(4) 0.5735(3) 0.1765(3) 0.0515(12) Uani 1 1 d . . . . .
O59 O 0.6538(3) 0.6214(2) 0.16730(19) 0.0597(10) Uani 1 1 d . . . . .
C60 C 0.2459(4) 0.5118(3) 0.1243(3) 0.0563(14) Uani 1 1 d . . . . .
H60A H 0.189839 0.501318 0.145092 0.068 Uiso 1 1 calc R U . . .
H60B H 0.225273 0.467565 0.087939 0.068 Uiso 1 1 calc R U . . .
N61 N 0.3337(3) 0.5127(3) 0.1738(2) 0.0530(11) Uani 1 1 d . . . . .
C62 C 0.4081(4) 0.4875(3) 0.1569(3) 0.0542(13) Uani 1 1 d . . . . .
H62 H 0.376174 0.436274 0.125748 0.065 Uiso 1 1 calc R U . . .
N63 N 0.4825(3) 0.5478(3) 0.1335(2) 0.0532(11) Uani 1 1 d . . . . .
C64 C 0.4632(5) 0.5691(3) 0.0666(3) 0.0576(14) Uani 1 1 d . . . . .
H64A H 0.528027 0.591918 0.055127 0.069 Uiso 1 1 calc R U . . .
H64B H 0.420003 0.520145 0.034736 0.069 Uiso 1 1 calc R U . . .
N65 N 0.4147(3) 0.6256(3) 0.0587(2) 0.0515(10) Uani 1 1 d . . . . .
C66 C 0.3067(4) 0.6025(3) 0.0403(2) 0.0517(13) Uani 1 1 d . . . . .
H66 H 0.272192 0.558179 0.002103 0.062 Uiso 1 1 calc R U . . .
N67 N 0.2619(3) 0.5853(3) 0.0956(2) 0.0502(10) Uani 1 1 d . . . . .
O68 O 0.5551(3) 0.7366(2) 0.0609(2) 0.0639(10) Uani 1 1 d . . . . .
C69 C 0.4652(4) 0.7034(3) 0.0518(2) 0.0514(12) Uani 1 1 d . . . . .
N70 N 0.3948(3) 0.7366(3) 0.0320(2) 0.0512(10) Uani 1 1 d . . . . .
C71 C 0.2926(4) 0.6795(3) 0.0213(2) 0.0496(12) Uani 1 1 d . . . . .
H71 H 0.251850 0.672248 -0.026077 0.059 Uiso 1 1 calc R U . . .
N72 N 0.2416(3) 0.6956(2) 0.0678(2) 0.0496(10) Uani 1 1 d . . . . .
C73 C 0.2222(4) 0.6379(3) 0.1092(2) 0.0501(12) Uani 1 1 d . . . . .
O74 O 0.1749(3) 0.6345(2) 0.15076(18) 0.0569(9) Uani 1 1 d . . . . .
C75 C 0.4172(4) 0.8096(3) 0.0022(3) 0.0563(14) Uani 1 1 d . . . . .
H75A H 0.485911 0.825943 -0.003623 0.068 Uiso 1 1 calc R U . . .
H75B H 0.369321 0.798712 -0.042711 0.068 Uiso 1 1 calc R U . . .
N76 N 0.4119(3) 0.8746(3) 0.0401(2) 0.0521(11) Uani 1 1 d . . . . .
C77 C 0.3185(4) 0.8865(3) 0.0398(2) 0.0523(13) Uani 1 1 d . . . . .
C78 C 0.2539(4) 0.8805(3) -0.0308(3) 0.0598(14) Uani 1 1 d . . . . .
H78A H 0.240682 0.829682 -0.056390 0.090 Uiso 1 1 calc R U . . .
H78B H 0.289610 0.924436 -0.052563 0.090 Uiso 1 1 calc R U . . .
H78C H 0.189790 0.883531 -0.028941 0.090 Uiso 1 1 calc R U . . .
N79 N 0.2607(3) 0.8342(3) 0.0797(2) 0.0519(11) Uani 1 1 d . . . . .
C80 C 0.1933(4) 0.7516(3) 0.0587(3) 0.0538(13) Uani 1 1 d . . . . .
H80A H 0.142158 0.738547 0.083975 0.065 Uiso 1 1 calc R U . . .
H80B H 0.157406 0.745170 0.010805 0.065 Uiso 1 1 calc R U . . .
O81 O 0.5892(11) 0.9387(11) 0.0694(9) 0.041(3) Uani 0.444(2) 1 d D U P C 1
C82 C 0.5040(11) 0.9335(9) 0.0656(11) 0.041(2) Uani 0.444(2) 1 d D U P C 1
N83 N 0.4775(7) 0.9939(8) 0.0848(6) 0.042(2) Uani 0.444(2) 1 d D U P C 1
C84 C 0.3254(17) 1.0244(17) 0.0558(14) 0.051(4) Uani 0.444(2) 1 d D U P C 1
H84A H 0.355974 1.073529 0.087592 0.077 Uiso 0.444(2) 1 calc R U P C 1
H84B H 0.252491 1.001333 0.050312 0.077 Uiso 0.444(2) 1 calc R U P C 1
H84C H 0.338010 1.036355 0.012588 0.077 Uiso 0.444(2) 1 calc R U P C 1
C85 C 0.3713(8) 0.9654(8) 0.0821(6) 0.043(2) Uani 0.444(2) 1 d D U P C 1
N86 N 0.3552(8) 0.9462(7) 0.1472(5) 0.046(2) Uani 0.444(2) 1 d D U P C 1
C87 C 0.2729(14) 0.8748(8) 0.1407(8) 0.050(3) Uani 0.444(2) 1 d D U P C 1
O88 O 0.2374(10) 0.8436(9) 0.1853(9) 0.054(3) Uani 0.444(2) 1 d D U P C 1
C89 C 0.5524(8) 1.0631(7) 0.1310(5) 0.043(2) Uani 0.444(2) 1 d D U P C 1
H89A H 0.526713 1.106395 0.128386 0.052 Uiso 0.444(2) 1 calc R U P C 1
H89B H 0.614501 1.081381 0.115981 0.052 Uiso 0.444(2) 1 calc R U P C 1
C90 C 0.5802(8) 1.0503(8) 0.2036(5) 0.0459(19) Uani 0.444(2) 1 d D U P C 1
C91 C 0.5067(9) 1.0277(8) 0.2390(5) 0.0460(19) Uani 0.444(2) 1 d D U P C 1
C92 C 0.3961(8) 1.0075(8) 0.2058(5) 0.046(2) Uani 0.444(2) 1 d D U P C 1
H92A H 0.357358 0.988841 0.238638 0.055 Uiso 0.444(2) 1 calc R U P C 1
H92B H 0.386979 1.056387 0.191853 0.055 Uiso 0.444(2) 1 calc R U P C 1
O93 O 1.2284(8) 1.3091(6) -0.0685(3) 0.085(3) Uani 0.444(2) 1 d D U P C 1
O94 O 1.3704(5) 1.3630(5) 0.0288(5) 0.082(3) Uani 0.444(2) 1 d D U P C 1
O95 O 1.2003(8) 1.3348(6) 0.0383(5) 0.097(3) Uani 0.444(2) 1 d D U P C 1
S96 S 1.2632(3) 1.3143(2) 0.00289(18) 0.0708(10) Uani 0.444(2) 1 d D U P C 1
C97 C 1.2526(9) 1.2153(5) 0.0190(7) 0.079(3) Uani 0.444(2) 1 d D U P C 1
H97A H 1.301679 1.201638 0.001269 0.095 Uiso 0.444(2) 1 calc R U P C 1
H97B H 1.270786 1.214734 0.067885 0.095 Uiso 0.444(2) 1 calc R U P C 1
C98 C 1.1493(11) 1.1530(7) -0.0115(7) 0.097(4) Uani 0.444(2) 1 d D U P C 1
H98A H 1.153545 1.110958 -0.040715 0.116 Uiso 0.444(2) 1 calc R U P C 1
H98B H 1.106120 1.177211 -0.039284 0.116 Uiso 0.444(2) 1 calc R U P C 1
C99 C 1.1029(14) 1.1167(9) 0.0429(9) 0.117(4) Uani 0.444(2) 1 d D U P C 1
H99A H 1.054436 1.061590 0.024946 0.140 Uiso 0.444(2) 1 calc R U P C 1
H99B H 1.156977 1.113534 0.080153 0.140 Uiso 0.444(2) 1 calc R U P C 1
C100 C 1.0521(16) 1.1583(9) 0.0689(10) 0.102(4) Uani 0.444(2) 1 d D U P C 1
H10A H 1.003169 1.166825 0.031219 0.122 Uiso 0.444(2) 1 calc R U P C 1
H10B H 1.102131 1.211354 0.091607 0.122 Uiso 0.444(2) 1 calc R U P C 1
N101 N 0.9978(9) 1.1176(6) 0.1167(6) 0.077(2) Uani 0.444(2) 1 d D U P C 1
N102 N 0.9461(10) 1.0381(6) 0.1069(7) 0.083(2) Uani 0.444(2) 1 d D U P C 1
N103 N 0.8898(9) 1.0225(6) 0.1480(7) 0.075(2) Uani 0.444(2) 1 d D U P C 1
C104 C 0.8994(9) 1.0918(7) 0.1806(6) 0.069(2) Uani 0.444(2) 1 d D U P C 1
C105 C 0.9625(12) 1.1526(6) 0.1569(8) 0.084(3) Uani 0.444(2) 1 d D U P C 1
H105 H 0.978098 1.207919 0.166658 0.101 Uiso 0.444(2) 1 calc R U P C 1
C106 C 0.8475(7) 1.0941(9) 0.2334(5) 0.066(2) Uani 0.444(2) 1 d D U P C 1
H10C H 0.844962 1.049571 0.259716 0.079 Uiso 0.444(2) 1 calc R U P C 1
H10D H 0.883866 1.144843 0.264136 0.079 Uiso 0.444(2) 1 calc R U P C 1
O107 O 0.7484(6) 1.0873(6) 0.1999(4) 0.0515(17) Uani 0.444(2) 1 d D U P C 1
C108 C 0.6806(7) 1.0675(8) 0.2379(4) 0.0483(19) Uani 0.444(2) 1 d D U P C 1
C109 C 0.7066(7) 1.0643(8) 0.3059(4) 0.052(2) Uani 0.444(2) 1 d D U P C 1
H109 H 0.774969 1.074970 0.328735 0.063 Uiso 0.444(2) 1 calc R U P C 1
C110 C 0.6356(7) 1.0458(9) 0.3413(5) 0.048(2) Uani 0.444(2) 1 d D U P C 1
H110 H 0.655764 1.046986 0.388326 0.058 Uiso 0.444(2) 1 calc R U P C 1
C111 C 0.5347(7) 1.0255(7) 0.3083(4) 0.0486(18) Uani 0.444(2) 1 d D U P C 1
O112 O 0.4610(7) 1.0086(6) 0.3412(4) 0.0564(18) Uani 0.444(2) 1 d D U P C 1
C113 C 0.4605(9) 0.9519(9) 0.3848(7) 0.086(3) Uani 0.444(2) 1 d D U P C 1
H11A H 0.519033 0.974954 0.424764 0.104 Uiso 0.444(2) 1 calc R U P C 1
H11B H 0.465744 0.905309 0.362338 0.104 Uiso 0.444(2) 1 calc R U P C 1
C114 C 0.2642(9) 0.8933(11) 0.3735(6) 0.087(2) Uani 0.444(2) 1 d D U P C 1
H114 H 0.233152 0.881410 0.326691 0.104 Uiso 0.444(2) 1 calc R U P C 1
C115 C 0.3654(8) 0.9267(9) 0.4048(6) 0.078(2) Uani 0.444(2) 1 d D U P C 1
N116 N 0.3768(8) 0.9325(9) 0.4715(5) 0.083(2) Uani 0.444(2) 1 d D U P C 1
N117 N 0.2877(8) 0.9109(11) 0.4818(5) 0.074(2) Uani 0.444(2) 1 d D U P C 1
N118 N 0.2183(7) 0.8807(9) 0.4220(6) 0.089(2) Uani 0.444(2) 1 d D U P C 1
C119 C 0.1111(9) 0.8553(9) 0.4210(9) 0.105(3) Uani 0.444(2) 1 d D U P C 1
H11C H 0.107453 0.854872 0.467802 0.126 Uiso 0.444(2) 1 calc R U P C 1
H11D H 0.086913 0.896438 0.402846 0.126 Uiso 0.444(2) 1 calc R U P C 1
C120 C 0.0429(11) 0.7806(8) 0.3844(10) 0.124(3) Uani 0.444(2) 1 d D U P C 1
H12A H 0.032412 0.786576 0.336456 0.149 Uiso 0.444(2) 1 calc R U P C 1
H12B H -0.022571 0.769918 0.394209 0.149 Uiso 0.444(2) 1 calc R U P C 1
C121 C 0.0657(12) 0.7071(9) 0.3935(10) 0.128(3) Uani 0.444(2) 1 d D U P C 1
H12C H 0.095091 0.707340 0.441603 0.153 Uiso 0.444(2) 1 calc R U P C 1
H12D H 0.116326 0.707757 0.369832 0.153 Uiso 0.444(2) 1 calc R U P C 1
C122 C -0.0274(13) 0.6322(8) 0.3673(6) 0.124(3) Uani 0.444(2) 1 d D U P C 1
H12E H -0.086023 0.641878 0.374527 0.149 Uiso 0.444(2) 1 calc R U P C 1
H12F H -0.019411 0.589680 0.393655 0.149 Uiso 0.444(2) 1 calc R U P C 1
S123 S -0.0546(6) 0.5970(5) 0.2803(5) 0.1123(17) Uani 0.444(2) 1 d D U P C 1
O124 O -0.1139(11) 0.5119(6) 0.2692(8) 0.141(4) Uani 0.444(2) 1 d D U P C 1
O125 O 0.0438(9) 0.6198(10) 0.2672(9) 0.104(3) Uani 0.444(2) 1 d D U P C 1
O126 O -0.1172(8) 0.6352(8) 0.2434(6) 0.112(3) Uani 0.444(2) 1 d D U P C 1
O281 O 0.5782(9) 0.9518(9) 0.0835(7) 0.052(3) Uani 0.556(2) 1 d D U P C 2
C282 C 0.4914(9) 0.9456(8) 0.0740(8) 0.045(2) Uani 0.556(2) 1 d D U P C 2
N283 N 0.4609(6) 1.0032(6) 0.0938(5) 0.047(2) Uani 0.556(2) 1 d D U P C 2
C284 C 0.3080(13) 1.0321(13) 0.0562(11) 0.053(3) Uani 0.556(2) 1 d D U P C 2
H28C H 0.342507 1.083244 0.085476 0.080 Uiso 0.556(2) 1 calc R U P C 2
H28D H 0.236018 1.011564 0.053650 0.080 Uiso 0.556(2) 1 calc R U P C 2
H28E H 0.316701 1.039565 0.011442 0.080 Uiso 0.556(2) 1 calc R U P C 2
C285 C 0.3528(7) 0.9733(7) 0.0843(5) 0.047(2) Uani 0.556(2) 1 d D U P C 2
N286 N 0.3275(7) 0.9500(5) 0.1460(4) 0.048(2) Uani 0.556(2) 1 d D U P C 2
C287 C 0.2903(11) 0.8675(6) 0.1450(6) 0.050(3) Uani 0.556(2) 1 d D U P C 2
O288 O 0.2620(8) 0.8346(7) 0.1916(7) 0.052(3) Uani 0.556(2) 1 d D U P C 2
C289 C 0.5303(8) 1.0695(6) 0.1448(4) 0.051(2) Uani 0.556(2) 1 d D U P C 2
H28F H 0.504812 1.112954 0.141617 0.061 Uiso 0.556(2) 1 calc R U P C 2
H28G H 0.596437 1.089619 0.134816 0.061 Uiso 0.556(2) 1 calc R U P C 2
C290 C 0.5466(8) 1.0512(7) 0.2162(4) 0.0536(19) Uani 0.556(2) 1 d D U P C 2
C291 C 0.4662(8) 1.0253(6) 0.2461(4) 0.0543(19) Uani 0.556(2) 1 d D U P C 2
C292 C 0.3582(8) 1.0062(7) 0.2067(5) 0.055(2) Uani 0.556(2) 1 d D U P C 2
H29C H 0.313133 0.983381 0.235187 0.066 Uiso 0.556(2) 1 calc R U P C 2
H29D H 0.350508 1.056050 0.194307 0.066 Uiso 0.556(2) 1 calc R U P C 2
O293 O 1.0345(9) 0.7959(8) 0.2316(4) 0.110(4) Uani 0.556(2) 1 d D U P C 2
O294 O 1.0071(7) 0.7246(5) 0.1264(5) 0.108(3) Uani 0.556(2) 1 d D U P C 2
O295 O 0.8736(5) 0.7567(7) 0.1505(5) 0.123(3) Uani 0.556(2) 1 d D U P C 2
S296 S 0.9815(3) 0.7826(3) 0.1620(2) 0.1072(12) Uani 0.556(2) 1 d D U P C 2
C297 C 1.0287(11) 0.8704(6) 0.1248(7) 0.124(3) Uani 0.556(2) 1 d D U P C 2
H29E H 1.103143 0.892817 0.141807 0.148 Uiso 0.556(2) 1 calc R U P C 2
H29F H 1.011584 0.854479 0.076080 0.148 Uiso 0.556(2) 1 calc R U P C 2
C298 C 0.9933(14) 0.9343(8) 0.1353(9) 0.135(4) Uani 0.556(2) 1 d D U P C 2
H29G H 1.010162 0.951193 0.183875 0.162 Uiso 0.556(2) 1 calc R U P C 2
H29H H 0.918931 0.913221 0.117499 0.162 Uiso 0.556(2) 1 calc R U P C 2
C299 C 1.0388(11) 1.0063(8) 0.1021(8) 0.121(3) Uani 0.556(2) 1 d D U P C 2
H29I H 1.101676 1.044136 0.133947 0.145 Uiso 0.556(2) 1 calc R U P C 2
H29J H 1.056726 0.989168 0.062953 0.145 Uiso 0.556(2) 1 calc R U P C 2
C300 C 0.9708(11) 1.0463(8) 0.0807(6) 0.110(3) Uani 0.556(2) 1 d D U P C 2
H30C H 0.909501 1.009822 0.046733 0.132 Uiso 0.556(2) 1 calc R U P C 2
H30D H 1.003737 1.093161 0.059875 0.132 Uiso 0.556(2) 1 calc R U P C 2
N301 N 0.9421(8) 1.0723(6) 0.1378(5) 0.100(2) Uani 0.556(2) 1 d D U P C 2
N302 N 0.9927(9) 1.1461(6) 0.1711(6) 0.103(3) Uani 0.556(2) 1 d D U P C 2
N303 N 0.9600(8) 1.1472(7) 0.2251(5) 0.110(3) Uani 0.556(2) 1 d D U P C 2
C304 C 0.8699(7) 1.0853(7) 0.2119(6) 0.083(2) Uani 0.556(2) 1 d D U P C 2
C305 C 0.8619(9) 1.0352(7) 0.1586(6) 0.089(2) Uani 0.556(2) 1 d D U P C 2
H305 H 0.809918 0.984583 0.140473 0.107 Uiso 0.556(2) 1 calc R U P C 2
C306 C 0.8068(7) 1.0770(8) 0.2586(5) 0.080(2) Uani 0.556(2) 1 d D U P C 2
H30E H 0.788688 1.023428 0.272897 0.096 Uiso 0.556(2) 1 calc R U P C 2
H30F H 0.843825 1.117341 0.298765 0.096 Uiso 0.556(2) 1 calc R U P C 2
O307 O 0.7188(5) 1.0882(5) 0.2238(4) 0.0668(18) Uani 0.556(2) 1 d D U P C 2
C308 C 0.6433(6) 1.0654(6) 0.2558(4) 0.0599(18) Uani 0.556(2) 1 d D U P C 2
C309 C 0.6620(7) 1.0586(8) 0.3235(4) 0.064(2) Uani 0.556(2) 1 d D U P C 2
H309 H 0.728879 1.069991 0.349829 0.077 Uiso 0.556(2) 1 calc R U P C 2
C310 C 0.5836(7) 1.0352(7) 0.3525(4) 0.065(2) Uani 0.556(2) 1 d D U P C 2
H310 H 0.596546 1.030326 0.398742 0.078 Uiso 0.556(2) 1 calc R U P C 2
C311 C 0.4859(7) 1.0187(7) 0.3146(5) 0.064(2) Uani 0.556(2) 1 d D U P C 2
O312 O 0.4058(6) 0.9969(5) 0.3425(4) 0.0719(18) Uani 0.556(2) 1 d D U P C 2
C313 C 0.3859(9) 0.9212(6) 0.3632(6) 0.090(2) Uani 0.556(2) 1 d D U P C 2
H31A H 0.448335 0.918800 0.392176 0.108 Uiso 0.556(2) 1 calc R U P C 2
H31B H 0.360094 0.879637 0.323904 0.108 Uiso 0.556(2) 1 calc R U P C 2
C314 C 0.2059(8) 0.8727(8) 0.3761(5) 0.087(2) Uani 0.556(2) 1 d D U P C 2
H314 H 0.168630 0.855724 0.330495 0.105 Uiso 0.556(2) 1 calc R U P C 2
C315 C 0.3086(8) 0.9080(8) 0.4008(5) 0.086(2) Uani 0.556(2) 1 d D U P C 2
N316 N 0.3285(8) 0.9252(9) 0.4677(5) 0.092(2) Uani 0.556(2) 1 d D U P C 2
N317 N 0.2433(8) 0.9010(8) 0.4848(5) 0.094(2) Uani 0.556(2) 1 d D U P C 2
N318 N 0.1688(7) 0.8669(7) 0.4285(5) 0.093(2) Uani 0.556(2) 1 d D U P C 2
C319 C 0.0657(9) 0.8229(7) 0.4352(8) 0.118(3) Uani 0.556(2) 1 d D U P C 2
H31C H 0.052303 0.854336 0.468909 0.141 Uiso 0.556(2) 1 calc R U P C 2
H31D H 0.015446 0.816302 0.391992 0.141 Uiso 0.556(2) 1 calc R U P C 2
C320 C 0.0546(11) 0.7465(7) 0.4548(6) 0.115(3) Uani 0.556(2) 1 d D U P C 2
H32A H -0.009753 0.724651 0.467078 0.138 Uiso 0.556(2) 1 calc R U P C 2
H32B H 0.109576 0.754225 0.495773 0.138 Uiso 0.556(2) 1 calc R U P C 2
C321 C 0.0552(12) 0.6846(9) 0.4053(7) 0.124(3) Uani 0.556(2) 1 d D U P C 2
H32C H 0.119206 0.704826 0.392542 0.149 Uiso 0.556(2) 1 calc R U P C 2
H32D H 0.051088 0.635920 0.426103 0.149 Uiso 0.556(2) 1 calc R U P C 2
C322 C -0.0322(10) 0.6645(7) 0.3438(6) 0.121(3) Uani 0.556(2) 1 d D U P C 2
H32E H -0.022756 0.711896 0.320276 0.145 Uiso 0.556(2) 1 calc R U P C 2
H32F H -0.094926 0.652101 0.357661 0.145 Uiso 0.556(2) 1 calc R U P C 2
S323 S -0.0470(5) 0.5820(4) 0.2866(4) 0.1163(16) Uani 0.556(2) 1 d D U P C 2
O324 O -0.0472(8) 0.5168(5) 0.3240(5) 0.113(3) Uani 0.556(2) 1 d D U P C 2
O325 O 0.0352(8) 0.6105(8) 0.2544(7) 0.106(3) Uani 0.556(2) 1 d D U P C 2
O326 O -0.1411(6) 0.5635(7) 0.2351(5) 0.121(3) Uani 0.556(2) 1 d D U P C 2
Na1 Na 0.1404(2) 0.72322(17) 0.21827(15) 0.0376(8) Uani 0.556(2) 1 d . . P C 2
Na2 Na 0.8570(2) 0.44547(17) 0.75317(14) 0.0586(11) Uani 0.781(8) 1 d . . . D 1
Na3 Na 0.8029(8) 0.7272(8) 0.2320(6) 0.108(4) Uani 0.365(6) 1 d . . . C 1
Na4 Na 0.7689(17) 0.5886(12) 0.1184(13) 0.080 Uiso 0.223(17) 1 d . U . C 1
Na3A Na 0.8491(10) 0.7751(11) 0.2420(8) 0.108(4) Uani 0.272(8) 1 d . . . C 2
Na4A Na 0.7967(12) 0.6072(9) 0.1422(10) 0.080 Uiso 0.300(17) 1 d . U . C 2
Na5A Na 0.8661(15) 0.4833(12) 0.7020(11) 0.080 Uiso 0.136(6) 1 d . U . E 2
Na5 Na 0.7102(3) 0.7483(2) 0.1377(2) 0.0779(16) Uani 0.681(9) 1 d . . . C .
O1W O 0.2767(3) 0.6320(3) 0.4184(2) 0.0759(12) Uani 1 1 d . . . . .
O1A O 0.2563(10) 0.6881(12) 0.2999(5) 0.060 Uiso 0.46(3) 1 d . U . C 1
C2A C 0.3599(15) 0.7282(11) 0.2892(9) 0.060 Uiso 0.310(12) 1 d . U . C 1
C3A C 0.4559(15) 0.7261(12) 0.3358(10) 0.060 Uiso 0.289(12) 1 d . U . C 1
C5A C 0.5288(15) 0.7241(12) 0.3106(10) 0.060 Uiso 0.297(12) 1 d . U . C 1
C6A C 0.472(3) 0.7234(19) 0.2480(16) 0.080 Uiso 0.231(14) 1 d . U . C 1
C7A C 0.435(2) 0.7795(16) 0.2412(16) 0.060 Uiso 0.240(17) 1 d . U . C 1
C8A C 0.553(2) 0.8369(14) 0.2126(10) 0.080 Uiso 0.402(18) 1 d . U . C 1
C9A C 0.6165(15) 0.8800(12) 0.2197(9) 0.080 Uiso 0.421(16) 1 d . U . C 1
C10A C 0.6234(15) 0.7528(12) 0.2406(9) 0.080 Uiso 0.403(15) 1 d . U . C 1
O11A O 0.7520(10) 0.8141(7) 0.2344(6) 0.080 Uiso 0.428(10) 1 d . U . C 1
O12A O 0.2733(11) 0.7183(14) 0.3040(6) 0.080 Uiso 0.52(3) 1 d . U . C 1
C13A C 0.642(2) 0.8238(19) 0.2574(15) 0.080 Uiso 0.244(15) 1 d . U . C 1
C14A C 0.430(2) 0.7981(18) 0.2736(18) 0.080 Uiso 0.260(18) 1 d . U . C 1
C15A C 0.499(3) 0.8086(19) 0.2242(15) 0.080 Uiso 0.263(17) 1 d . U . C 1
C16A C 0.555(3) 0.763(2) 0.2665(17) 0.080 Uiso 0.217(15) 1 d . U . C 1
C17A C 0.685(4) 0.799(2) 0.2350(18) 0.080 Uiso 0.215(17) 1 d . U . C 1
O18A O 0.7358(7) 0.8778(6) 0.1288(6) 0.080 Uiso 0.489(9) 1 d . U . C 1
O19A O 0.7331(8) 0.8657(6) 0.0798(6) 0.080 Uiso 0.431(9) 1 d . U . C 1
O3W O 0.8754(4) 0.5058(3) 0.6525(2) 0.060 Uiso 0.811(8) 1 d . U . D 1
O4W O 0.1684(4) 0.3582(4) 0.3189(3) 0.080 Uiso 0.783(9) 1 d . U . F 1
O5W O 0.6804(13) 0.4521(10) 0.1190(7) 0.080 Uiso 0.398(17) 1 d . U . C 1
O6W O -0.0057(11) 0.2820(10) 0.3842(8) 0.080 Uiso 0.330(11) 1 d . U . G 1
O7W O 0.0151(8) 0.5827(6) 0.5662(5) 0.080 Uiso 0.456(9) 1 d . U . H 1
O8W O 0.5285(9) 0.3223(8) 0.1022(6) 0.080 Uiso 0.395(9) 1 d . U . I 1
O9W O 0.9288(12) 0.1508(10) 0.4246(8) 0.080 Uiso 0.287(9) 1 d . U . J 1
O10W O 1.0538(19) 0.8178(14) 0.2231(11) 0.080 Uiso 0.256(12) 1 d . U . K 1
O11W O 1.0852(14) 0.9453(11) 0.1797(9) 0.080 Uiso 0.257(9) 1 d . U . L 1
O12W O 0.1632(11) 0.3275(6) 0.1932(5) 0.080 Uiso 0.526(16) 1 d . U . M 1
O13W O 0.573(2) 0.4024(16) 0.1097(14) 0.080 Uiso 0.178(9) 1 d . U . N 2
O14W O 0.914(3) 0.220(2) 0.4191(17) 0.080 Uiso 0.140(9) 1 d . U . O 2
O15W O 0.0204(13) 0.2508(10) 0.3658(8) 0.080 Uiso 0.325(11) 1 d . U . P 2
O16W O 0.0838(9) 0.5052(7) 0.5534(6) 0.080 Uiso 0.399(9) 1 d . U . Q 2
O17W O 0.4955(15) 0.3777(11) 0.0823(9) 0.080 Uiso 0.264(9) 1 d . U . N 2
O18W O 0.3098(18) 0.3633(14) -0.0219(11) 0.080 Uiso 0.246(12) 1 d . U . R 2
O19W O 0.5437(16) 0.2726(14) 0.1131(11) 0.080 Uiso 0.217(9) 1 d . U . S 2
O21W O 0.7173(14) 0.4819(11) 0.1090(8) 0.080 Uiso 0.360(17) 1 d . U . T 3
O22W C 0.0693(15) 0.2314(11) 0.3527(9) 0.080 Uiso 0.395(15) 1 d . U . U 3
O23W O 0.2722(18) 0.3900(14) -0.0215(11) 0.080 Uiso 0.226(11) 1 d . U . V 3
O24W O 0.938(3) 0.847(2) 0.0550(17) 0.080 Uiso 0.141(9) 1 d . U . W 3
O25W O 0.214(2) 0.3411(11) 0.1902(9) 0.080 Uiso 0.290(16) 1 d . U . X 3
O31W O 0.9496(14) 0.6245(12) 0.1247(10) 0.080 Uiso 0.249(9) 1 d . U . Y 3
O32W O 0.9647(19) 0.5703(16) 0.1184(14) 0.080 Uiso 0.207(11) 1 d . U . Y 3
O33W O 0.9797(18) 0.5439(15) 0.0065(11) 0.080 Uiso 0.211(9) 1 d . U . Y 3
O34W O 0.9196(18) 0.6668(15) -0.0286(12) 0.080 Uiso 0.195(9) 1 d . U . Y 3
O35W O 0.9571(10) 0.6251(8) -0.0021(7) 0.080 Uiso 0.361(9) 1 d . U . Y 3
O36W O 0.8941(13) 0.5670(10) 0.0738(9) 0.080 Uiso 0.281(9) 1 d . U . Y 3
O37W O 0.9801(18) 0.5513(14) 0.0847(14) 0.080 Uiso 0.209(11) 1 d . U . Y 3
O38W O 0.9649(15) 0.4832(14) 0.0004(12) 0.080 Uiso 0.218(9) 1 d . U . Y 3
O39W O 0.952(3) 0.747(2) -0.0249(17) 0.080 Uiso 0.137(9) 1 d . U . Y 3
O41W O 1.095(2) 1.1440(18) 0.0994(15) 0.080 Uiso 0.160(10) 1 d . U . Z 2
O42W O 1.050(4) 1.154(3) 0.017(2) 0.080 Uiso 0.126(11) 1 d . U . Z 2
O43W O 1.208(2) 1.1761(17) 0.0419(14) 0.080 Uiso 0.170(9) 1 d . U . A 2
O44W O 1.324(2) 1.2481(18) 0.0327(15) 0.080 Uiso 0.157(9) 1 d . U . A 2
O45W O 0.991(3) 1.121(2) -0.0126(17) 0.080 Uiso 0.153(11) 1 d . U . Z 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'
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
S4 O3 Na2 143.1(5) . 1_455
O3 S4 O1 110.8(4) . .
O3 S4 O2 114.6(5) . .
O1 S4 O2 111.0(4) . .
O3 S4 C5 106.7(3) . .
O1 S4 C5 107.4(4) . .
O2 S4 C5 105.8(4) . .
C6 C5 S4 112.7(5) . .
C6 C5 H5A 109.0 . .
S4 C5 H5A 109.0 . .
C6 C5 H5B 109.0 . .
S4 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
C5 C6 C7 110.6(6) . .
C5 C6 H6A 109.5 . .
C7 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C8 C7 C6 114.6(7) . .
C8 C7 H7A 108.6 . .
C6 C7 H7A 108.6 . .
C8 C7 H7B 108.6 . .
C6 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C7 C8 N9 110.6(8) . .
C7 C8 H8A 109.5 . .
N9 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
N9 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
C13 N9 N10 111.1(5) . .
C13 N9 C208 133(5) . .
N10 N9 C208 116(6) . .
C13 N9 C8 127.1(8) . .
N10 N9 C8 121.7(8) . .
N11 N10 N9 106.9(4) . .
N10 N11 C12 108.4(5) . .
N11 C12 C13 108.5(4) . .
N11 C12 C14 121.4(5) . .
C13 C12 C14 130.1(5) . .
N9 C13 C12 105.1(5) . .
N9 C13 H13 127.5 . .
C12 C13 H13 127.5 . .
O15 C14 C12 106.8(4) . .
O15 C14 H14A 110.4 . .
C12 C14 H14A 110.4 . .
O15 C14 H14B 110.4 . .
C12 C14 H14B 110.4 . .
H14A C14 H14B 108.6 . .
C16 O15 C14 116.8(4) . .
O15 C16 C17 123.5(4) . .
O15 C16 C36 116.5(4) . .
C17 C16 C36 120.0(4) . .
C18 C17 C16 120.3(5) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 120.6(4) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
O220 C19 C18 123.4(4) . .
O20 C19 C18 123.4(4) . .
O220 C19 C37 117.0(4) . .
O20 C19 C37 117.0(4) . .
C18 C19 C37 119.6(4) . .
C19 O20 C21 117.4(4) . .
O20 C21 C23 108.4(6) . .
O20 C21 H21A 110.0 . .
C23 C21 H21A 110.0 . .
O20 C21 H21B 110.0 . .
C23 C21 H21B 110.0 . .
H21A C21 H21B 108.4 . .
N26 C22 C23 106.7(6) . .
N26 C22 H22 126.6 . .
C23 C22 H22 126.6 . .
N24 C23 C22 106.9(6) . .
N24 C23 C21 123.4(7) . .
C22 C23 C21 129.6(8) . .
N25 N24 C23 109.0(6) . .
N26 N25 N24 106.5(6) . .
C22 N26 N25 110.5(6) . .
C22 N26 C27 129.4(8) . .
N25 N26 C27 118.3(7) . .
C28 C27 N26 108.7(7) . .
C28 C27 H27A 110.0 . .
N26 C27 H27A 110.0 . .
C28 C27 H27B 110.0 . .
N26 C27 H27B 110.0 . .
H27A C27 H27B 108.3 . .
C27 C28 C29 116.6(9) . .
C27 C28 H28A 108.1 . .
C29 C28 H28A 108.1 . .
C27 C28 H28B 108.1 . .
C29 C28 H28B 108.1 . .
H28A C28 H28B 107.3 . .
C30 C29 C28 110.9(8) . .
C30 C29 H29A 109.5 . .
C28 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
C29 C30 S31 113.4(6) . .
C29 C30 H30A 108.9 . .
S31 C30 H30A 108.9 . .
C29 C30 H30B 108.9 . .
S31 C30 H30B 108.9 . .
H30A C30 H30B 107.7 . .
O34 S31 O32 111.1(5) . .
O34 S31 O33 111.4(5) . .
O32 S31 O33 116.7(5) . .
O34 S31 C30 106.0(5) . .
O32 S31 C30 108.3(5) . .
O33 S31 C30 102.4(5) . .
N41 C35 C36 114.8(4) . .
N41 C35 H35A 108.6 . .
C36 C35 H35A 108.6 . .
N41 C35 H35B 108.6 . .
C36 C35 H35B 108.6 . .
H35A C35 H35B 107.5 . .
C37 C36 C16 119.1(4) . .
C37 C36 C35 121.3(4) . .
C16 C36 C35 119.5(4) . .
C36 C37 C19 120.4(4) . .
C36 C37 C38 120.8(4) . .
C19 C37 C38 118.8(4) . .
N44 C38 C37 113.3(4) . .
N44 C38 H38A 108.9 . .
C37 C38 H38A 108.9 . .
N44 C38 H38B 108.9 . .
C37 C38 H38B 108.9 . .
H38A C38 H38B 107.7 . .
O39 C40 N41 124.7(5) . .
O39 C40 N48 126.0(5) . .
N41 C40 N48 109.3(4) . .
C40 N41 C42 111.6(4) . .
C40 N41 C35 121.2(4) . .
C42 N41 C35 121.4(4) . .
N41 C42 N44 111.3(4) . .
N41 C42 C43 111.9(4) . .
N44 C42 C43 111.1(4) . .
N41 C42 C49 103.4(4) . .
N44 C42 C49 102.8(4) . .
C43 C42 C49 115.7(4) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 N44 C38 123.7(4) . .
C45 N44 C42 112.7(4) . .
C38 N44 C42 123.4(4) . .
O46 C45 N44 125.7(5) . .
O46 C45 N51 125.5(5) . .
N44 C45 N51 108.8(4) . .
C45 O46 Na3 149.2(5) . .
C45 O46 Na3A 166.7(6) . .
N55 C47 N48 114.2(4) . .
N55 C47 H47A 108.7 . .
N48 C47 H47A 108.7 . .
N55 C47 H47B 108.7 . .
N48 C47 H47B 108.7 . .
H47A C47 H47B 107.6 . .
C40 N48 C47 121.4(4) . .
C40 N48 C49 112.4(4) . .
C47 N48 C49 124.7(4) . .
N51 C49 N48 112.2(4) . .
N51 C49 C50 112.6(4) . .
N48 C49 C50 112.0(4) . .
N51 C49 C42 102.0(4) . .
N48 C49 C42 101.8(4) . .
C50 C49 C42 115.5(4) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C45 N51 C52 121.2(4) . .
C45 N51 C49 112.0(4) . .
C52 N51 C49 126.7(5) . .
N51 C52 N57 114.9(4) . .
N51 C52 H52A 108.5 . .
N57 C52 H52A 108.5 . .
N51 C52 H52B 108.5 . .
N57 C52 H52B 108.5 . .
H52A C52 H52B 107.5 . .
C54 O53 Na2 143.2(4) . 2_666
O53 C54 N55 125.3(5) . .
O53 C54 N61 126.1(5) . .
N55 C54 N61 108.6(5) . .
C54 N55 C47 122.4(4) . .
C54 N55 C56 111.7(4) . .
C47 N55 C56 122.7(4) . .
N57 C56 N55 114.6(4) . .
N57 C56 C62 103.5(4) . .
N55 C56 C62 104.0(4) . .
N57 C56 H56 111.4 . .
N55 C56 H56 111.4 . .
C62 C56 H56 111.4 . .
C58 N57 C56 112.4(5) . .
C58 N57 C52 122.6(5) . .
C56 N57 C52 122.4(4) . .
O59 C58 N63 126.1(5) . .
O59 C58 N57 125.7(5) . .
N63 C58 N57 108.2(5) . .
C58 O59 Na5 137.7(4) . .
C58 O59 Na3 137.3(4) . .
Na5 O59 Na3 56.9(3) . .
C58 O59 Na4 125.9(6) . .
Na5 O59 Na4 90.4(4) . .
Na3 O59 Na4 83.9(7) . .
N61 C60 N67 113.7(4) . .
N61 C60 H60A 108.8 . .
N67 C60 H60A 108.8 . .
N61 C60 H60B 108.8 . .
N67 C60 H60B 108.8 . .
H60A C60 H60B 107.7 . .
C54 N61 C60 122.3(5) . .
C54 N61 C62 112.5(4) . .
C60 N61 C62 122.5(5) . .
N63 C62 N61 114.3(4) . .
N63 C62 C56 103.0(4) . .
N61 C62 C56 103.0(4) . .
N63 C62 H62 112.0 . .
N61 C62 H62 112.0 . .
C56 C62 H62 112.0 . .
C58 N63 C62 112.8(4) . .
C58 N63 C64 123.0(5) . .
C62 N63 C64 123.4(5) . .
N65 C64 N63 113.7(4) . .
N65 C64 H64A 108.8 . .
N63 C64 H64A 108.8 . .
N65 C64 H64B 108.8 . .
N63 C64 H64B 108.8 . .
H64A C64 H64B 107.7 . .
C69 N65 C66 112.7(4) . .
C69 N65 C64 122.1(5) . .
C66 N65 C64 123.3(4) . .
N65 C66 N67 114.4(4) . .
N65 C66 C71 103.5(4) . .
N67 C66 C71 103.1(4) . .
N65 C66 H66 111.7 . .
N67 C66 H66 111.7 . .
C71 C66 H66 111.7 . .
C73 N67 C60 123.7(4) . .
C73 N67 C66 112.7(4) . .
C60 N67 C66 122.7(5) . .
C69 O68 Na5 140.3(4) . .
O68 C69 N65 126.2(5) . .
O68 C69 N70 126.0(5) . .
N65 C69 N70 107.7(5) . .
C69 N70 C71 112.4(4) . .
C69 N70 C75 121.9(4) . .
C71 N70 C75 122.1(4) . .
N72 C71 N70 114.0(4) . .
N72 C71 C66 103.6(4) . .
N70 C71 C66 103.6(4) . .
N72 C71 H71 111.7 . .
N70 C71 H71 111.7 . .
C66 C71 H71 111.7 . .
C73 N72 C80 123.7(4) . .
C73 N72 C71 111.8(4) . .
C80 N72 C71 122.4(4) . .
O74 C73 N67 125.9(5) . .
O74 C73 N72 125.5(5) . .
N67 C73 N72 108.7(5) . .
C73 O74 Na1 138.2(4) . .
C73 O74 Na2 136.2(4) . 2_666
N76 C75 N70 114.5(4) . .
N76 C75 H75A 108.6 . .
N70 C75 H75A 108.6 . .
N76 C75 H75B 108.6 . .
N70 C75 H75B 108.6 . .
H75A C75 H75B 107.6 . .
C82 N76 C75 111.7(7) . .
C282 N76 C75 128.1(6) . .
C82 N76 C77 121.7(7) . .
C282 N76 C77 105.7(6) . .
C75 N76 C77 125.3(4) . .
N79 C77 N76 112.7(4) . .
N79 C77 C85 105.4(6) . .
N76 C77 C85 94.6(6) . .
N79 C77 C78 111.8(4) . .
N76 C77 C78 112.0(4) . .
C85 C77 C78 119.2(6) . .
N79 C77 C285 100.3(5) . .
N76 C77 C285 106.7(5) . .
C78 C77 C285 112.7(5) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C287 N79 C80 121.2(5) . .
C87 N79 C80 122.3(6) . .
C287 N79 C77 111.8(6) . .
C87 N79 C77 111.4(6) . .
C80 N79 C77 126.2(4) . .
N72 C80 N79 114.8(4) . .
N72 C80 H80A 108.6 . .
N79 C80 H80A 108.6 . .
N72 C80 H80B 108.6 . .
N79 C80 H80B 108.6 . .
H80A C80 H80B 107.5 . .
O81 C82 N76 133.5(12) . .
O81 C82 N83 125.8(11) . .
N76 C82 N83 100.7(9) . .
C82 N83 C85 111.8(8) . .
C82 N83 C89 120.0(9) . .
C85 N83 C89 121.9(9) . .
C85 C84 H84A 109.5 . .
C85 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C85 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
N83 C85 N86 111.3(8) . .
N83 C85 C77 108.6(9) . .
N86 C85 C77 102.2(8) . .
N83 C85 C84 111.4(9) . .
N86 C85 C84 111.6(10) . .
C77 C85 C84 111.4(15) . .
C87 N86 C85 111.6(8) . .
C87 N86 C92 123.5(9) . .
C85 N86 C92 121.5(8) . .
O88 C87 N79 124.5(12) . .
O88 C87 N86 127.7(11) . .
N79 C87 N86 104.8(10) . .
N83 C89 C90 115.7(8) . .
N83 C89 H89A 108.4 . .
C90 C89 H89A 108.4 . .
N83 C89 H89B 108.4 . .
C90 C89 H89B 108.4 . .
H89A C89 H89B 107.4 . .
C108 C90 C91 118.8(8) . .
C108 C90 C89 120.4(10) . .
C91 C90 C89 120.6(8) . .
C111 C91 C90 120.6(9) . .
C111 C91 C92 117.1(10) . .
C90 C91 C92 122.4(8) . .
N86 C92 C91 113.0(9) . .
N86 C92 H92A 109.0 . .
C91 C92 H92A 109.0 . .
N86 C92 H92B 109.0 . .
C91 C92 H92B 109.0 . .
H92A C92 H92B 107.8 . .
S96 O93 Na4 122.8(10) . 2_775
S96 O93 Na5 121.1(6) . 2_775
Na4 O93 Na5 98.3(6) 2_775 2_775
O93 S96 O95 113.5(6) . .
O93 S96 O94 112.2(6) . .
O95 S96 O94 113.9(6) . .
O93 S96 C97 105.7(6) . .
O95 S96 C97 106.0(6) . .
O94 S96 C97 104.6(6) . .
O93 S96 Na4 34.8(6) . 2_775
O95 S96 Na4 97.4(6) . 2_775
O94 S96 Na4 94.1(6) . 2_775
C97 S96 Na4 140.5(7) . 2_775
O93 S96 Na5 36.8(4) . 2_775
O95 S96 Na5 148.5(5) . 2_775
O94 S96 Na5 92.9(4) . 2_775
C97 S96 Na5 81.4(5) . 2_775
Na4 S96 Na5 62.9(4) 2_775 2_775
C98 C97 S96 113.5(8) . .
C98 C97 H97A 108.9 . .
S96 C97 H97A 108.9 . .
C98 C97 H97B 108.9 . .
S96 C97 H97B 108.9 . .
H97A C97 H97B 107.7 . .
C97 C98 C99 110.0(10) . .
C97 C98 H98A 109.7 . .
C99 C98 H98A 109.7 . .
C97 C98 H98B 109.7 . .
C99 C98 H98B 109.7 . .
H98A C98 H98B 108.2 . .
C100 C99 C98 115.2(11) . .
C100 C99 H99A 108.5 . .
C98 C99 H99A 108.5 . .
C100 C99 H99B 108.5 . .
C98 C99 H99B 108.5 . .
H99A C99 H99B 107.5 . .
C99 C100 N101 114.6(10) . .
C99 C100 H10A 108.6 . .
N101 C100 H10A 108.6 . .
C99 C100 H10B 108.6 . .
N101 C100 H10B 108.6 . .
H10A C100 H10B 107.6 . .
C105 N101 N102 109.8(7) . .
C105 N101 C100 124.2(9) . .
N102 N101 C100 121.6(9) . .
N103 N102 N101 107.1(7) . .
N102 N103 C104 109.1(8) . .
N103 C104 C105 107.8(7) . .
N103 C104 C106 122.2(9) . .
C105 C104 C106 130.0(9) . .
N101 C105 C104 105.2(8) . .
N101 C105 H105 127.4 . .
C104 C105 H105 127.4 . .
O107 C106 C104 106.7(8) . .
O107 C106 H10C 110.4 . .
C104 C106 H10C 110.4 . .
O107 C106 H10D 110.4 . .
C104 C106 H10D 110.4 . .
H10C C106 H10D 108.6 . .
C108 O107 C106 115.1(7) . .
O107 C108 C109 124.3(8) . .
O107 C108 C90 115.9(8) . .
C109 C108 C90 119.9(8) . .
C110 C109 C108 121.4(8) . .
C110 C109 H109 119.3 . .
C108 C109 H109 119.3 . .
C109 C110 C111 120.1(7) . .
C109 C110 H110 119.9 . .
C111 C110 H110 119.9 . .
O112 C111 C110 122.6(8) . .
O112 C111 C91 118.1(8) . .
C110 C111 C91 119.1(8) . .
C111 O112 C113 115.0(8) . .
O112 C113 C115 109.0(9) . .
O112 C113 H11A 109.9 . .
C115 C113 H11A 109.9 . .
O112 C113 H11B 109.9 . .
C115 C113 H11B 109.9 . .
H11A C113 H11B 108.3 . .
N118 C114 C115 105.9(8) . .
N118 C114 H114 127.0 . .
C115 C114 H114 127.0 . .
N116 C115 C114 107.7(7) . .
N116 C115 C113 115.3(9) . .
C114 C115 C113 136.8(10) . .
N117 N116 C115 108.6(8) . .
N116 N117 N118 107.5(7) . .
C114 N118 N117 109.5(8) . .
C114 N118 C119 132.2(10) . .
N117 N118 C119 117.2(9) . .
C120 C119 N118 117.9(11) . .
C120 C119 H11C 107.8 . .
N118 C119 H11C 107.8 . .
C120 C119 H11D 107.8 . .
N118 C119 H11D 107.8 . .
H11C C119 H11D 107.2 . .
C119 C120 C121 121.0(11) . .
C119 C120 H12A 107.1 . .
C121 C120 H12A 107.1 . .
C119 C120 H12B 107.1 . .
C121 C120 H12B 107.1 . .
H12A C120 H12B 106.8 . .
C120 C121 C122 112.0(11) . .
C120 C121 H12C 109.2 . .
C122 C121 H12C 109.2 . .
C120 C121 H12D 109.2 . .
C122 C121 H12D 109.2 . .
H12C C121 H12D 107.9 . .
C121 C122 S123 114.8(10) . .
C121 C122 H12E 108.6 . .
S123 C122 H12E 108.6 . .
C121 C122 H12F 108.6 . .
S123 C122 H12F 108.6 . .
H12E C122 H12F 107.6 . .
O126 S123 O124 107.7(8) . .
O126 S123 O125 113.7(8) . .
O124 S123 O125 115.0(8) . .
O126 S123 C122 106.8(8) . .
O124 S123 C122 108.2(8) . .
O125 S123 C122 105.0(7) . .
S123 O125 Na2 135.9(9) . 2_666
S123 O126 Na3 154.4(9) . 1_455
S123 O126 Na4 126.0(9) . 1_455
Na3 O126 Na4 79.3(5) 1_455 1_455
O53 Na2 O125 155.2(5) 2_666 2_666
O53 Na2 O3 94.6(2) 2_666 1_655
O125 Na2 O3 109.2(5) 2_666 1_655
O53 Na2 O1A 85.3(3) 2_666 2_666
O125 Na2 O1A 73.3(5) 2_666 2_666
O3 Na2 O1A 165.4(3) 1_655 2_666
O53 Na2 O3W 82.87(17) 2_666 .
O125 Na2 O3W 87.8(4) 2_666 .
O3 Na2 O3W 96.4(2) 1_655 .
O1A Na2 O3W 98.0(3) 2_666 .
O53 Na2 O74 97.07(16) 2_666 2_666
O125 Na2 O74 89.4(4) 2_666 2_666
O3 Na2 O74 90.7(2) 1_655 2_666
O1A Na2 O74 74.8(3) 2_666 2_666
O3W Na2 O74 172.8(2) . 2_666
O11A Na3 O46 89.3(5) . .
O11A Na3 O126 171.4(8) . 1_655
O46 Na3 O126 87.0(5) . 1_655
O11A Na3 O59 100.4(6) . .
O46 Na3 O59 94.7(4) . .
O126 Na3 O59 87.6(6) 1_655 .
O93 Na4 O5W 145.8(14) 2_775 .
O93 Na4 O59 82.9(6) 2_775 .
O5W Na4 O59 90.7(7) . .
O93 Na4 O126 110.0(11) 2_775 1_655
O5W Na4 O126 102.0(8) . 1_655
O59 Na4 O126 80.8(8) . 1_655
O11A Na5 O93 142.0(5) . 2_775
O18A Na5 O93 115.1(4) . 2_775
O11A Na5 O59 98.1(4) . .
O18A Na5 O59 162.2(4) . .
O93 Na5 O59 82.5(3) 2_775 .
O18A Na5 O68 78.3(3) . .
O93 Na5 O68 99.3(3) 2_775 .
O59 Na5 O68 97.05(19) . .
O93 Na5 O18W 26.0(5) 2_775 2_665
O59 Na5 O18W 73.3(4) . 2_665
O68 Na5 O18W 76.6(5) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 S4 1.448(5) .
O2 S4 1.459(5) .
O3 S4 1.419(5) .
O3 Na2 2.316(6) 1_455
S4 C5 1.786(6) .
C5 C6 1.500(8) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.512(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.441(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N9 1.486(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
N9 C13 1.334(6) .
N9 N10 1.341(6) .
N10 N11 1.320(6) .
N11 C12 1.357(6) .
C12 C13 1.361(7) .
C12 C14 1.489(6) .
C13 H13 0.9500 .
C14 O15 1.430(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
O15 C16 1.372(5) .
C16 C17 1.387(6) .
C16 C36 1.404(7) .
C17 C18 1.379(7) .
C17 H17 0.9500 .
C18 C19 1.384(6) .
C18 H18 0.9500 .
C19 O220 1.381(5) .
C19 O20 1.381(5) .
C19 C37 1.398(7) .
O20 C21 1.411(6) .
C21 C23 1.498(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 N26 1.330(8) .
C22 C23 1.364(8) .
C22 H22 0.9500 .
C23 N24 1.356(8) .
N24 N25 1.337(7) .
N25 N26 1.336(7) .
N26 C27 1.509(8) .
C27 C28 1.426(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.514(9) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.475(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 S31 1.806(7) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
S31 O34 1.431(5) .
S31 O32 1.437(6) .
S31 O33 1.468(6) .
C35 N41 1.460(6) .
C35 C36 1.523(6) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.392(7) .
C37 C38 1.516(7) .
C38 N44 1.444(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
O39 C40 1.231(5) .
C40 N41 1.360(6) .
C40 N48 1.365(6) .
N41 C42 1.457(6) .
C42 N44 1.465(6) .
C42 C43 1.514(7) .
C42 C49 1.568(7) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
N44 C45 1.348(7) .
C45 O46 1.232(6) .
C45 N51 1.373(7) .
O46 Na3 2.359(11) .
O46 Na3A 2.688(14) .
C47 N55 1.445(6) .
C47 N48 1.445(6) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
N48 C49 1.469(6) .
C49 N51 1.464(6) .
C49 C50 1.520(7) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
N51 C52 1.433(7) .
C52 N57 1.453(7) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
O53 C54 1.215(6) .
O53 Na2 2.217(4) 2_666
C54 N55 1.364(6) .
C54 N61 1.365(6) .
N55 C56 1.450(6) .
C56 N57 1.435(7) .
C56 C62 1.541(7) .
C56 H56 1.0000 .
N57 C58 1.364(6) .
C58 O59 1.231(6) .
C58 N63 1.353(7) .
O59 Na5 2.318(5) .
O59 Na3 2.383(13) .
O59 Na4 2.417(15) .
C60 N61 1.444(7) .
C60 N67 1.449(6) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
N61 C62 1.445(7) .
C62 N63 1.442(6) .
C62 H62 1.0000 .
N63 C64 1.448(7) .
C64 N65 1.446(7) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
N65 C69 1.373(7) .
N65 C66 1.442(7) .
C66 N67 1.455(6) .
C66 C71 1.542(7) .
C66 H66 1.0000 .
N67 C73 1.345(7) .
O68 C69 1.208(6) .
O68 Na5 2.389(5) .
C69 N70 1.374(7) .
N70 C71 1.447(6) .
N70 C75 1.449(6) .
C71 N72 1.445(6) .
C71 H71 1.0000 .
N72 C73 1.378(6) .
N72 C80 1.438(7) .
C73 O74 1.230(6) .
O74 Na1 2.373(5) .
O74 Na2 2.554(4) 2_666
C75 N76 1.437(7) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
N76 C82 1.355(15) .
N76 C282 1.407(12) .
N76 C77 1.473(7) .
C77 N79 1.463(6) .
C77 C85 1.486(14) .
C77 C78 1.524(7) .
C77 C285 1.641(13) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
N79 C287 1.366(13) .
N79 C87 1.386(16) .
N79 C80 1.447(6) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
O81 C82 1.212(10) .
C82 N83 1.371(10) .
N83 C85 1.450(10) .
N83 C89 1.457(9) .
C84 C85 1.518(11) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 N86 1.467(9) .
N86 C87 1.395(10) .
N86 C92 1.467(9) .
C87 O88 1.234(9) .
C89 C90 1.516(10) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 C108 1.395(11) .
C90 C91 1.409(13) .
C91 C111 1.408(10) .
C91 C92 1.513(12) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
O93 S96 1.438(6) .
O93 Na4 2.158(17) 2_775
O93 Na5 2.284(11) 2_775
O94 S96 1.457(7) .
O95 S96 1.455(6) .
S96 C97 1.802(8) .
S96 Na4 3.176(18) 2_775
S96 Na5 3.268(6) 2_775
C97 C98 1.498(10) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 C99 1.517(10) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 C100 1.419(10) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 N101 1.482(9) .
C100 H10A 0.9900 .
C100 H10B 0.9900 .
N101 C105 1.340(9) .
N101 N102 1.348(8) .
N102 N103 1.305(8) .
N103 C104 1.356(9) .
C104 C105 1.363(9) .
C104 C106 1.494(8) .
C105 H105 0.9500 .
C106 O107 1.420(8) .
C106 H10C 0.9900 .
C106 H10D 0.9900 .
O107 C108 1.381(8) .
C108 C109 1.385(8) .
C109 C110 1.379(10) .
C109 H109 0.9500 .
C110 C111 1.385(8) .
C110 H110 0.9500 .
C111 O112 1.376(7) .
O112 C113 1.399(8) .
C113 C115 1.483(9) .
C113 H11A 0.9900 .
C113 H11B 0.9900 .
C114 N118 1.332(9) .
C114 C115 1.368(9) .
C114 H114 0.9500 .
C115 N116 1.353(8) .
N116 N117 1.308(8) .
N117 N118 1.352(8) .
N118 C119 1.477(9) .
C119 C120 1.416(10) .
C119 H11C 0.9900 .
C119 H11D 0.9900 .
C120 C121 1.501(10) .
C120 H12A 0.9900 .
C120 H12B 0.9900 .
C121 C122 1.508(10) .
C121 H12C 0.9900 .
C121 H12D 0.9900 .
C122 S123 1.797(8) .
C122 H12E 0.9900 .
C122 H12F 0.9900 .
S123 O126 1.447(7) .
S123 O124 1.453(7) .
S123 O125 1.459(7) .
O125 Na2 2.298(15) 2_666
O126 Na3 2.365(15) 1_455
O126 Na4 2.65(3) 1_455
Na2 O1A 2.427(19) 2_666
Na2 O3W 2.431(6) .
Na2 O12A 2.91(2) 2_666
Na3 O11A 1.987(16) .
Na4 O5W 2.35(3) .
Na5 O11A 2.135(12) .
Na5 O18A 2.270(10) .
Na5 O19A 2.449(12) .
Na5 O18W 2.98(2) 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
Na2 O3 S4 O1 -61.7(8) 1_455 .
Na2 O3 S4 O2 171.7(6) 1_455 .
Na2 O3 S4 C5 55.0(9) 1_455 .
O3 S4 C5 C6 -178.7(8) . .
O1 S4 C5 C6 -59.8(8) . .
O2 S4 C5 C6 58.8(8) . .
S4 C5 C6 C7 177.0(6) . .
C5 C6 C7 C8 -68.8(13) . .
C6 C7 C8 N9 176.4(9) . .
C207 C208 N9 C13 96(10) . .
C207 C208 N9 N10 -82(10) . .
C7 C8 N9 C13 64.6(13) . .
C7 C8 N9 N10 -117.7(11) . .
C13 N9 N10 N11 1.4(6) . .
C208 N9 N10 N11 -180(3) . .
C8 N9 N10 N11 -176.6(6) . .
N9 N10 N11 C12 -1.1(6) . .
N10 N11 C12 C13 0.4(6) . .
N10 N11 C12 C14 177.7(4) . .
N10 N9 C13 C12 -1.2(6) . .
C208 N9 C13 C12 -180(3) . .
C8 N9 C13 C12 176.7(6) . .
N11 C12 C13 N9 0.5(6) . .
C14 C12 C13 N9 -176.5(5) . .
N11 C12 C14 O15 -87.8(6) . .
C13 C12 C14 O15 88.9(7) . .
C12 C14 O15 C16 -178.4(5) . .
C14 O15 C16 C17 0.6(8) . .
C14 O15 C16 C36 179.6(5) . .
O15 C16 C17 C18 178.6(6) . .
C36 C16 C17 C18 -0.5(9) . .
C16 C17 C18 C19 0.6(10) . .
C17 C18 C19 O220 -178.1(6) . .
C17 C18 C19 O20 -178.1(6) . .
C17 C18 C19 C37 -0.1(9) . .
C18 C19 O20 C21 -13.0(9) . .
C37 C19 O20 C21 168.9(6) . .
C19 O20 C21 C23 -173.6(6) . .
N26 C22 C23 N24 -2.5(12) . .
N26 C22 C23 C21 -179.8(10) . .
O20 C21 C23 N24 76.9(12) . .
O20 C21 C23 C22 -106.3(12) . .
C22 C23 N24 N25 -0.9(12) . .
C21 C23 N24 N25 176.5(9) . .
C23 N24 N25 N26 3.9(11) . .
C23 C22 N26 N25 5.1(12) . .
C23 C22 N26 C27 169.4(10) . .
N24 N25 N26 C22 -5.7(11) . .
N24 N25 N26 C27 -171.9(8) . .
C22 N26 C27 C28 -77.8(14) . .
N25 N26 C27 C28 85.5(13) . .
N26 C27 C28 C29 177.0(9) . .
C27 C28 C29 C30 70.9(16) . .
C28 C29 C30 S31 159.4(8) . .
C29 C30 S31 O34 46.2(12) . .
C29 C30 S31 O32 -73.1(11) . .
C29 C30 S31 O33 163.1(10) . .
O15 C16 C36 C37 -179.4(5) . .
C17 C16 C36 C37 -0.3(8) . .
O15 C16 C36 C35 -1.6(7) . .
C17 C16 C36 C35 177.5(5) . .
N41 C35 C36 C37 -61.4(6) . .
N41 C35 C36 C16 120.9(5) . .
C16 C36 C37 C19 0.9(8) . .
C35 C36 C37 C19 -176.9(5) . .
C16 C36 C37 C38 -179.5(5) . .
C35 C36 C37 C38 2.7(8) . .
O220 C19 C37 C36 177.4(5) . .
O20 C19 C37 C36 177.4(5) . .
C18 C19 C37 C36 -0.7(8) . .
O220 C19 C37 C38 -2.2(7) . .
O20 C19 C37 C38 -2.2(7) . .
C18 C19 C37 C38 179.7(5) . .
C36 C37 C38 N44 57.2(7) . .
C19 C37 C38 N44 -123.2(5) . .
O39 C40 N41 C42 -173.4(4) . .
N48 C40 N41 C42 8.8(5) . .
O39 C40 N41 C35 -19.9(7) . .
N48 C40 N41 C35 162.3(4) . .
C36 C35 N41 C40 -74.9(5) . .
C36 C35 N41 C42 76.0(5) . .
C40 N41 C42 N44 97.5(5) . .
C35 N41 C42 N44 -55.9(6) . .
C40 N41 C42 C43 -137.5(4) . .
C35 N41 C42 C43 69.2(5) . .
C40 N41 C42 C49 -12.2(5) . .
C35 N41 C42 C49 -165.6(4) . .
C37 C38 N44 C45 95.3(5) . .
C37 C38 N44 C42 -79.4(6) . .
N41 C42 N44 C45 -115.3(5) . .
C43 C42 N44 C45 119.2(5) . .
C49 C42 N44 C45 -5.2(5) . .
N41 C42 N44 C38 59.8(6) . .
C43 C42 N44 C38 -65.7(6) . .
C49 C42 N44 C38 170.0(4) . .
C38 N44 C45 O46 3.9(8) . .
C42 N44 C45 O46 179.1(5) . .
C38 N44 C45 N51 -178.2(4) . .
C42 N44 C45 N51 -3.1(5) . .
N44 C45 O46 Na3 174.1(6) . .
N51 C45 O46 Na3 -3.5(11) . .
O39 C40 N48 C47 -11.9(7) . .
N41 C40 N48 C47 165.8(4) . .
O39 C40 N48 C49 -178.8(4) . .
N41 C40 N48 C49 -1.0(5) . .
N55 C47 N48 C40 112.9(5) . .
N55 C47 N48 C49 -81.9(6) . .
C40 N48 C49 N51 -114.6(5) . .
C47 N48 C49 N51 79.1(6) . .
C40 N48 C49 C50 117.7(5) . .
C47 N48 C49 C50 -48.7(6) . .
C40 N48 C49 C42 -6.3(5) . .
C47 N48 C49 C42 -172.6(4) . .
N41 C42 C49 N51 126.6(4) . .
N44 C42 C49 N51 10.6(4) . .
C43 C42 C49 N51 -110.7(4) . .
N41 C42 C49 N48 10.6(4) . .
N44 C42 C49 N48 -105.4(4) . .
C43 C42 C49 N48 133.3(4) . .
N41 C42 C49 C50 -111.0(4) . .
N44 C42 C49 C50 133.0(4) . .
C43 C42 C49 C50 11.7(6) . .
O46 C45 N51 C52 5.8(8) . .
N44 C45 N51 C52 -172.1(4) . .
O46 C45 N51 C49 -171.1(5) . .
N44 C45 N51 C49 11.0(5) . .
N48 C49 N51 C45 94.7(5) . .
C50 C49 N51 C45 -137.8(5) . .
C42 C49 N51 C45 -13.5(5) . .
N48 C49 N51 C52 -82.0(6) . .
C50 C49 N51 C52 45.4(7) . .
C42 C49 N51 C52 169.8(4) . .
C45 N51 C52 N57 -92.9(6) . .
C49 N51 C52 N57 83.6(6) . .
Na2 O53 C54 N55 -179.2(4) 2_666 .
Na2 O53 C54 N61 0.6(9) 2_666 .
O53 C54 N55 C47 15.5(8) . .
N61 C54 N55 C47 -164.2(4) . .
O53 C54 N55 C56 175.7(5) . .
N61 C54 N55 C56 -4.0(5) . .
N48 C47 N55 C54 -117.9(5) . .
N48 C47 N55 C56 84.1(6) . .
C54 N55 C56 N57 113.5(5) . .
C47 N55 C56 N57 -86.5(6) . .
C54 N55 C56 C62 1.2(5) . .
C47 N55 C56 C62 161.3(4) . .
N55 C56 N57 C58 -115.4(5) . .
C62 C56 N57 C58 -2.9(5) . .
N55 C56 N57 C52 82.6(6) . .
C62 C56 N57 C52 -164.9(4) . .
N51 C52 N57 C58 120.5(5) . .
N51 C52 N57 C56 -79.4(6) . .
C56 N57 C58 O59 -175.2(5) . .
C52 N57 C58 O59 -13.3(8) . .
C56 N57 C58 N63 3.8(6) . .
C52 N57 C58 N63 165.7(5) . .
N63 C58 O59 Na5 52.9(8) . .
N57 C58 O59 Na5 -128.3(5) . .
N63 C58 O59 Na3 142.6(6) . .
N57 C58 O59 Na3 -38.6(9) . .
N63 C58 O59 Na4 -91.2(9) . .
N57 C58 O59 Na4 87.6(10) . .
O53 C54 N61 C60 -12.3(8) . .
N55 C54 N61 C60 167.4(4) . .
O53 C54 N61 C62 -174.3(5) . .
N55 C54 N61 C62 5.5(6) . .
N67 C60 N61 C54 110.0(5) . .
N67 C60 N61 C62 -89.9(6) . .
C54 N61 C62 N63 -115.4(5) . .
C60 N61 C62 N63 82.7(6) . .
C54 N61 C62 C56 -4.5(5) . .
C60 N61 C62 C56 -166.4(4) . .
N57 C56 C62 N63 1.0(5) . .
N55 C56 C62 N63 121.0(4) . .
N57 C56 C62 N61 -118.1(4) . .
N55 C56 C62 N61 1.9(5) . .
O59 C58 N63 C62 175.9(5) . .
N57 C58 N63 C62 -3.1(6) . .
O59 C58 N63 C64 5.4(8) . .
N57 C58 N63 C64 -173.6(4) . .
N61 C62 N63 C58 112.1(5) . .
C56 C62 N63 C58 1.2(6) . .
N61 C62 N63 C64 -77.4(6) . .
C56 C62 N63 C64 171.7(4) . .
C58 N63 C64 N65 -107.1(6) . .
C62 N63 C64 N65 83.3(6) . .
N63 C64 N65 C69 107.7(5) . .
N63 C64 N65 C66 -88.7(6) . .
C69 N65 C66 N67 -112.8(5) . .
C64 N65 C66 N67 82.1(6) . .
C69 N65 C66 C71 -1.4(5) . .
C64 N65 C66 C71 -166.5(4) . .
N61 C60 N67 C73 -107.8(6) . .
N61 C60 N67 C66 84.0(6) . .
N65 C66 N67 C73 113.8(5) . .
C71 C66 N67 C73 2.2(5) . .
N65 C66 N67 C60 -76.7(6) . .
C71 C66 N67 C60 171.6(4) . .
Na5 O68 C69 N65 -42.9(9) . .
Na5 O68 C69 N70 137.9(5) . .
C66 N65 C69 O68 -176.5(5) . .
C64 N65 C69 O68 -11.2(8) . .
C66 N65 C69 N70 2.8(6) . .
C64 N65 C69 N70 168.1(4) . .
O68 C69 N70 C71 176.1(5) . .
N65 C69 N70 C71 -3.2(6) . .
O68 C69 N70 C75 17.2(8) . .
N65 C69 N70 C75 -162.2(4) . .
C69 N70 C71 N72 114.2(5) . .
C75 N70 C71 N72 -86.9(6) . .
C69 N70 C71 C66 2.3(5) . .
C75 N70 C71 C66 161.2(4) . .
N65 C66 C71 N72 -119.8(4) . .
N67 C66 C71 N72 -0.3(5) . .
N65 C66 C71 N70 -0.5(5) . .
N67 C66 C71 N70 119.0(4) . .
N70 C71 N72 C73 -113.5(5) . .
C66 C71 N72 C73 -1.6(5) . .
N70 C71 N72 C80 82.5(6) . .
C66 C71 N72 C80 -165.6(4) . .
C60 N67 C73 O74 6.2(8) . .
C66 N67 C73 O74 175.6(5) . .
C60 N67 C73 N72 -172.6(4) . .
C66 N67 C73 N72 -3.3(6) . .
C80 N72 C73 O74 -12.1(8) . .
C71 N72 C73 O74 -175.8(5) . .
C80 N72 C73 N67 166.8(4) . .
C71 N72 C73 N67 3.1(6) . .
N67 C73 O74 Na1 153.3(4) . .
N72 C73 O74 Na1 -28.0(8) . .
N67 C73 O74 Na2 12.2(8) . 2_666
N72 C73 O74 Na2 -169.1(3) . 2_666
C69 N70 C75 N76 -117.2(5) . .
C71 N70 C75 N76 85.8(6) . .
N70 C75 N76 C82 112.0(12) . .
N70 C75 N76 C282 111.7(11) . .
N70 C75 N76 C77 -81.2(6) . .
C82 N76 C77 N79 -117.6(13) . .
C282 N76 C77 N79 -113.7(9) . .
C75 N76 C77 N79 76.9(6) . .
C82 N76 C77 C85 -8.8(13) . .
C75 N76 C77 C85 -174.3(6) . .
C82 N76 C77 C78 115.4(13) . .
C282 N76 C77 C78 119.3(9) . .
C75 N76 C77 C78 -50.2(6) . .
C282 N76 C77 C285 -4.5(9) . .
C75 N76 C77 C285 -174.0(5) . .
N76 C77 N79 C287 88.3(9) . .
C78 C77 N79 C287 -144.5(9) . .
C285 C77 N79 C287 -24.8(10) . .
N76 C77 N79 C87 102.9(11) . .
C85 C77 N79 C87 1.0(12) . .
C78 C77 N79 C87 -129.9(11) . .
N76 C77 N79 C80 -80.9(6) . .
C85 C77 N79 C80 177.2(7) . .
C78 C77 N79 C80 46.3(7) . .
C285 C77 N79 C80 166.0(6) . .
C73 N72 C80 N79 117.5(5) . .
C71 N72 C80 N79 -80.4(6) . .
C287 N79 C80 N72 -83.6(10) . .
C87 N79 C80 N72 -99.5(12) . .
C77 N79 C80 N72 84.8(6) . .
C75 N76 C82 O81 -10(3) . .
C77 N76 C82 O81 -177(2) . .
C75 N76 C82 N83 166.5(9) . .
C77 N76 C82 N83 -0.8(18) . .
O81 C82 N83 C85 -172.2(19) . .
N76 C82 N83 C85 10.9(17) . .
O81 C82 N83 C89 -20(3) . .
N76 C82 N83 C89 163.6(12) . .
C82 N83 C85 N86 94.3(14) . .
C89 N83 C85 N86 -57.8(13) . .
C82 N83 C85 C77 -17.5(14) . .
C89 N83 C85 C77 -169.5(10) . .
C82 N83 C85 C84 -140.5(17) . .
C89 N83 C85 C84 67.4(17) . .
N79 C77 C85 N83 129.1(7) . .
N76 C77 C85 N83 14.1(8) . .
C78 C77 C85 N83 -104.4(8) . .
N79 C77 C85 N86 11.4(9) . .
N76 C77 C85 N86 -103.6(7) . .
C78 C77 C85 N86 137.9(7) . .
N79 C77 C85 C84 -107.8(9) . .
N76 C77 C85 C84 137.1(9) . .
C78 C77 C85 C84 18.7(11) . .
N83 C85 N86 C87 -136.8(14) . .
C77 C85 N86 C87 -21.1(15) . .
C84 C85 N86 C87 98.1(17) . .
N83 C85 N86 C92 63.6(13) . .
C77 C85 N86 C92 179.4(10) . .
C84 C85 N86 C92 -61.5(17) . .
C80 N79 C87 O88 8(2) . .
C77 N79 C87 O88 -175.5(16) . .
C80 N79 C87 N86 169.9(9) . .
C77 N79 C87 N86 -13.8(17) . .
C85 N86 C87 O88 -177.1(18) . .
C92 N86 C87 O88 -18(3) . .
C85 N86 C87 N79 22.1(19) . .
C92 N86 C87 N79 -178.9(10) . .
C82 N83 C89 C90 -75.2(16) . .
C85 N83 C89 C90 74.6(13) . .
N83 C89 C90 C108 124.5(13) . .
N83 C89 C90 C91 -61.2(15) . .
C108 C90 C91 C111 2.4(19) . .
C89 C90 C91 C111 -172.0(11) . .
C108 C90 C91 C92 -179.7(12) . .
C89 C90 C91 C92 5.9(18) . .
C87 N86 C92 C91 122.9(17) . .
C85 N86 C92 C91 -80.0(13) . .
C111 C91 C92 N86 -128.3(12) . .
C90 C91 C92 N86 53.8(16) . .
Na4 O93 S96 O95 67.7(10) 2_775 .
Na5 O93 S96 O95 -166.2(6) 2_775 .
Na4 O93 S96 O94 -63.2(10) 2_775 .
Na5 O93 S96 O94 62.9(8) 2_775 .
Na4 O93 S96 C97 -176.6(8) 2_775 .
Na5 O93 S96 C97 -50.5(8) 2_775 .
Na5 O93 S96 Na4 126.1(11) 2_775 2_775
Na4 O93 S96 Na5 -126.1(11) 2_775 2_775
O93 S96 C97 C98 -54.2(11) . .
O95 S96 C97 C98 66.5(11) . .
O94 S96 C97 C98 -172.9(9) . .
Na4 S96 C97 C98 -57.3(14) 2_775 .
Na5 S96 C97 C98 -82.1(9) 2_775 .
S96 C97 C98 C99 -115.2(12) . .
C97 C98 C99 C100 86.0(19) . .
C98 C99 C100 N101 173.6(15) . .
C99 C100 N101 C105 166.1(18) . .
C99 C100 N101 N102 -40(3) . .
C105 N101 N102 N103 -9.3(19) . .
C100 N101 N102 N103 -166.6(15) . .
N101 N102 N103 C104 4.6(18) . .
N102 N103 C104 C105 1.6(19) . .
N102 N103 C104 C106 -177.5(13) . .
N102 N101 C105 C104 10.0(19) . .
C100 N101 C105 C104 166.7(16) . .
N103 C104 C105 N101 -7.0(19) . .
C106 C104 C105 N101 172.0(13) . .
N103 C104 C106 O107 -84.4(16) . .
C105 C104 C106 O107 96.7(18) . .
C104 C106 O107 C108 163.9(10) . .
C106 O107 C108 C109 8.2(19) . .
C106 O107 C108 C90 -171.9(12) . .
C91 C90 C108 O107 178.4(12) . .
C89 C90 C108 O107 -7.2(18) . .
C91 C90 C108 C109 -2(2) . .
C89 C90 C108 C109 172.7(12) . .
O107 C108 C109 C110 178.6(13) . .
C90 C108 C109 C110 -1(2) . .
C108 C109 C110 C111 4(2) . .
C109 C110 C111 O112 -178.2(12) . .
C109 C110 C111 C91 -3(2) . .
C90 C91 C111 O112 175.4(11) . .
C92 C91 C111 O112 -2.6(16) . .
C90 C91 C111 C110 -0.1(19) . .
C92 C91 C111 C110 -178.1(12) . .
C110 C111 O112 C113 -51.5(17) . .
C91 C111 O112 C113 133.2(13) . .
C111 O112 C113 C115 -167.6(10) . .
N118 C114 C115 N116 1(2) . .
N118 C114 C115 C113 175.6(17) . .
O112 C113 C115 N116 -126.6(15) . .
O112 C113 C115 C114 59(3) . .
C114 C115 N116 N117 -6(2) . .
C113 C115 N116 N117 178.1(14) . .
C115 N116 N117 N118 8.4(19) . .
C115 C114 N118 N117 5(2) . .
C115 C114 N118 C119 171.6(16) . .
N116 N117 N118 C114 -8(2) . .
N116 N117 N118 C119 -177.4(14) . .
C114 N118 C119 C120 60(3) . .
N117 N118 C119 C120 -133.9(18) . .
N118 C119 C120 C121 49(3) . .
C119 C120 C121 C122 162.4(16) . .
C120 C121 C122 S123 88.0(18) . .
C121 C122 S123 O126 -89.0(13) . .
C121 C122 S123 O124 155.3(13) . .
C121 C122 S123 O125 32.0(14) . .
O126 S123 O125 Na2 -135.7(13) . 2_666
O124 S123 O125 Na2 -10.9(18) . 2_666
C122 S123 O125 Na2 107.9(15) . 2_666
O124 S123 O126 Na3 124.7(19) . 1_455
O125 S123 O126 Na3 -106.7(19) . 1_455
C122 S123 O126 Na3 9(2) . 1_455
O124 S123 O126 Na4 -46.0(11) . 1_455
O125 S123 O126 Na4 82.7(12) . 1_455
C122 S123 O126 Na4 -162.0(8) . 1_455
