#------------------------------------------------------------------------------
#$Date: 2016-05-31 14:40:48 +0300 (Tue, 31 May 2016) $
#$Revision: 183178 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/89/7118993.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_7118993
loop_
_publ_author_name
'Liguo Ji'
'Zaiwen Yang'
'Yanxia Zhao'
'Meng Sun'
'Liping Cao'
'Xiao-Juan Yang'
'Yao-Yu Wang'
'Biao Wu'
_publ_section_title
;
 Sandwich phosphate complexes of macrocyclic tris(urea) ligands and their
 rotation around the anion
;
_journal_name_full               Chem.Commun.
_journal_page_first              7310
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C360 H490 K8 N48 O133 S4'
_chemical_formula_weight         8059.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-26 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.755(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   16.6867(18)
_cell_length_b                   19.400(2)
_cell_length_c                   32.767(3)
_cell_measurement_temperature    100(2)
_cell_volume                     9781.8(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            65538
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.9405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4266
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1269
_refine_ls_number_reflns         17924
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0669P)²+11.8752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                13330
_reflns_number_total             17924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03144g2.cif
_cod_data_source_block           04
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7118993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.29470(4) 0.74811(3) 0.55068(2) 0.02765(15) Uani 1 1 d . . .
K2 K 1.10767(4) 0.74932(3) 0.82801(2) 0.02756(15) Uani 1 1 d . . .
S1 S 0.67000(4) 0.75083(3) 0.836733(19) 0.01403(14) Uani 1 1 d . . .
O1 O 0.58964(11) 0.75115(9) 0.84587(6) 0.0196(4) Uani 1 1 d . . .
O2 O 0.66995(11) 0.68937(9) 0.80992(6) 0.0196(4) Uani 1 1 d . . .
O3 O 0.74708(12) 0.74974(9) 0.87842(6) 0.0220(4) Uani 1 1 d . . .
O4 O 0.67062(11) 0.81341(9) 0.81087(6) 0.0189(4) Uani 1 1 d . . .
O5 O 0.46587(14) 0.53938(11) 0.86570(7) 0.0327(5) Uani 1 1 d . . .
O6 O 0.35776(12) 0.74386(10) 0.71785(6) 0.0248(4) Uani 1 1 d . . .
O7 O 0.47022(13) 0.96626(10) 0.86089(6) 0.0269(4) Uani 1 1 d . . .
O8 O 0.67324(12) 0.88703(11) 1.07276(6) 0.0264(4) Uani 1 1 d . . .
O9 O 0.62783(12) 0.83265(11) 1.14420(6) 0.0280(5) Uani 1 1 d . . .
O10 O 0.65311(13) 0.69092(11) 1.15166(6) 0.0283(5) Uani 1 1 d . . .
O11 O 0.56166(12) 0.64792(10) 1.06593(6) 0.0268(4) Uani 1 1 d . . .
O12 O 0.92316(11) 0.96118(9) 0.90589(6) 0.0200(4) Uani 1 1 d . . .
O13 O 0.93647(12) 0.75575(10) 0.77674(6) 0.0239(4) Uani 1 1 d . A .
O14 O 0.91322(11) 0.53499(9) 0.90441(6) 0.0207(4) Uani 1 1 d . . .
O15 O 0.86040(12) 0.58203(10) 1.09100(6) 0.0235(4) Uani 1 1 d . . .
O16 O 0.94302(12) 0.68580(10) 1.17110(6) 0.0258(4) Uani 1 1 d . . .
O17 O 0.87616(14) 0.82518(11) 1.15310(6) 0.0311(5) Uani 1 1 d . . .
O18 O 0.99016(12) 0.82405(10) 1.09899(6) 0.0235(4) Uani 1 1 d . . .
O19 O 0.27045(12) 0.88500(10) 0.51189(6) 0.0269(4) Uani 1 1 d . . .
O20 O 0.21415(13) 0.85476(10) 0.57986(6) 0.0282(5) Uani 1 1 d . . .
O21 O 0.18083(13) 0.71658(11) 0.59278(7) 0.0348(5) Uani 1 1 d . . .
O22 O 0.26506(14) 0.60971(12) 0.56802(9) 0.0497(7) Uani 1 1 d . . .
O23 O 0.30523(14) 0.64277(12) 0.49462(9) 0.0475(6) Uani 1 1 d . . .
O24 O 0.34792(13) 0.78087(12) 0.48214(7) 0.0330(5) Uani 1 1 d . . .
O25 O 1.15103(14) 0.62141(11) 0.87741(7) 0.0340(5) Uani 1 1 d . A .
O26 O 1.02068(14) 0.70433(12) 0.88722(7) 0.0381(5) Uani 1 1 d . A .
O27 O 1.07467(16) 0.84391(13) 0.88830(8) 0.0483(6) Uani 1 1 d . A .
O28 O 1.21640(16) 0.87748(13) 0.86563(8) 0.0470(6) Uani 1 1 d . A .
O29 O 1.27151(14) 0.77358(13) 0.82333(8) 0.0424(6) Uani 1 1 d . A .
O30 O 1.20115(14) 0.64098(13) 0.80577(7) 0.0416(6) Uani 1 1 d . A .
O31 O 0.46996(14) 0.73466(14) 0.58601(8) 0.0434(6) Uani 1 1 d D . .
O32 O 1.09135(18) 0.80551(16) 0.75106(9) 0.0526(7) Uani 0.90 1 d PU A 1
O32A O 1.0535(15) 0.7176(13) 0.7336(8) 0.045(6) Uani 0.10 1 d PU A 2
O33 O 0.22651(14) 0.83915(12) 0.71947(7) 0.0413(6) Uani 1 1 d . . .
H33C H 0.1776 0.8538 0.7252 0.050 Uiso 1 1 calc R . .
H33D H 0.2833 0.8532 0.7384 0.050 Uiso 1 1 calc R . .
O34 O 0.4370(12) 0.5970(11) 0.6067(6) 0.137(7) Uani 0.25 1 d P . .
N1 N 0.54445(14) 0.63788(12) 0.89249(7) 0.0229(5) Uani 1 1 d . . .
H1 H 0.5731 0.6710 0.8856 0.027 Uiso 1 1 calc R . .
N2 N 0.49560(14) 0.61433(12) 0.81877(7) 0.0223(5) Uani 1 1 d . . .
H2 H 0.5224 0.6535 0.8189 0.027 Uiso 1 1 calc R . .
N3 N 0.48812(14) 0.68759(11) 0.74465(7) 0.0203(5) Uani 1 1 d . . .
H3 H 0.5450 0.6918 0.7548 0.024 Uiso 1 1 calc R . .
N4 N 0.48370(13) 0.80634(11) 0.74303(7) 0.0170(5) Uani 1 1 d . . .
H4 H 0.5408 0.8049 0.7534 0.020 Uiso 1 1 calc R . .
N5 N 0.49604(13) 0.88683(11) 0.81474(7) 0.0183(5) Uani 1 1 d . . .
H5 H 0.5229 0.8475 0.8156 0.022 Uiso 1 1 calc R . .
N6 N 0.56555(14) 0.87666(12) 0.88913(7) 0.0212(5) Uani 1 1 d . . .
H6 H 0.5905 0.8421 0.8812 0.025 Uiso 1 1 calc R . .
N7 N 0.83778(13) 0.87656(11) 0.91733(7) 0.0182(5) Uani 1 1 d . . .
H7 H 0.7907 0.8518 0.9039 0.022 Uiso 1 1 calc R . .
N8 N 0.81125(13) 0.91320(11) 0.84721(7) 0.0176(5) Uani 1 1 d . . .
H8 H 0.7586 0.8961 0.8396 0.021 Uiso 1 1 calc R . .
N9 N 0.82884(14) 0.81344(11) 0.79024(7) 0.0206(5) Uani 1 1 d . A .
H9 H 0.7834 0.8074 0.7972 0.025 Uiso 1 1 calc R . .
N10 N 0.82768(14) 0.69656(11) 0.78773(7) 0.0178(5) Uani 1 1 d . A .
H10 H 0.7799 0.7015 0.7928 0.021 Uiso 1 1 calc R . .
N11 N 0.81857(13) 0.59808(11) 0.84652(7) 0.0170(5) Uani 1 1 d . . .
H11 H 0.7713 0.6235 0.8386 0.020 Uiso 1 1 calc R . .
N12 N 0.82854(14) 0.61991(11) 0.91629(7) 0.0183(5) Uani 1 1 d . . .
H12 H 0.7972 0.6562 0.9036 0.022 Uiso 1 1 calc R . .
C1 C 0.56191(16) 0.64123(15) 1.02398(9) 0.0218(6) Uani 1 1 d . . .
C2 C 0.56066(17) 0.57855(15) 1.00361(9) 0.0232(6) Uani 1 1 d . . .
H2A H 0.5640 0.5369 1.0195 0.028 Uiso 1 1 calc R . .
C3 C 0.55459(17) 0.57597(14) 0.96016(9) 0.0225(6) Uani 1 1 d . . .
H3A H 0.5543 0.5327 0.9466 0.027 Uiso 1 1 calc R . .
C4 C 0.54895(16) 0.63655(14) 0.93642(9) 0.0211(6) Uani 1 1 d . . .
C5 C 0.55126(17) 0.69895(15) 0.95737(9) 0.0241(6) Uani 1 1 d . . .
H5A H 0.5477 0.7407 0.9416 0.029 Uiso 1 1 calc R . .
C6 C 0.55863(17) 0.70170(15) 1.00086(9) 0.0247(6) Uani 1 1 d . . .
H6A H 0.5614 0.7450 1.0149 0.030 Uiso 1 1 calc R . .
C7 C 0.49916(17) 0.59197(14) 0.85920(9) 0.0230(6) Uani 1 1 d . . .
C8 C 0.45485(16) 0.58295(14) 0.77727(9) 0.0208(6) Uani 1 1 d . . .
C9 C 0.41888(17) 0.51671(15) 0.77152(10) 0.0271(6) Uani 1 1 d . . .
H9A H 0.4219 0.4903 0.7965 0.033 Uiso 1 1 calc R . .
C10 C 0.37877(18) 0.48967(15) 0.72915(10) 0.0306(7) Uani 1 1 d . . .
H10A H 0.3533 0.4451 0.7254 0.037 Uiso 1 1 calc R . .
C11 C 0.37519(18) 0.52613(16) 0.69245(10) 0.0328(7) Uani 1 1 d . . .
H11A H 0.3478 0.5068 0.6637 0.039 Uiso 1 1 calc R . .
C12 C 0.41191(18) 0.59134(15) 0.69779(10) 0.0274(6) Uani 1 1 d . . .
H12A H 0.4104 0.6164 0.6726 0.033 Uiso 1 1 calc R . .
C13 C 0.45085(16) 0.62027(14) 0.73970(9) 0.0216(6) Uani 1 1 d . . .
C14 C 0.43780(16) 0.74567(14) 0.73406(8) 0.0178(5) Uani 1 1 d . . .
C15 C 0.44103(15) 0.87170(14) 0.73586(8) 0.0173(5) Uani 1 1 d . . .
C16 C 0.39422(17) 0.89461(15) 0.69291(9) 0.0233(6) Uani 1 1 d . . .
H16 H 0.3902 0.8665 0.6685 0.028 Uiso 1 1 calc R . .
C17 C 0.35345(18) 0.95838(15) 0.68572(9) 0.0264(6) Uani 1 1 d . . .
H17 H 0.3209 0.9738 0.6564 0.032 Uiso 1 1 calc R . .
C18 C 0.36045(17) 0.99928(15) 0.72147(9) 0.0241(6) Uani 1 1 d . . .
H18 H 0.3333 1.0433 0.7165 0.029 Uiso 1 1 calc R . .
C19 C 0.40666(16) 0.97699(14) 0.76458(9) 0.0214(6) Uani 1 1 d . . .
H19 H 0.4106 1.0056 0.7888 0.026 Uiso 1 1 calc R . .
C20 C 0.44724(15) 0.91279(14) 0.77230(8) 0.0171(5) Uani 1 1 d . . .
C21 C 0.50736(17) 0.91488(14) 0.85525(8) 0.0194(6) Uani 1 1 d . . .
C22 C 0.59024(16) 0.88601(13) 0.93517(8) 0.0178(5) Uani 1 1 d . . .
C23 C 0.54119(17) 0.92152(14) 0.95434(9) 0.0217(6) Uani 1 1 d . . .
H23 H 0.4894 0.9444 0.9361 0.026 Uiso 1 1 calc R . .
C24 C 0.56804(17) 0.92353(14) 1.00027(9) 0.0211(6) Uani 1 1 d . . .
H24 H 0.5344 0.9481 1.0131 0.025 Uiso 1 1 calc R . .
C25 C 0.64331(17) 0.89014(14) 1.02744(8) 0.0195(6) Uani 1 1 d . . .
C26 C 0.69318(17) 0.85569(14) 1.00816(9) 0.0220(6) Uani 1 1 d . . .
H26 H 0.7455 0.8334 1.0264 0.026 Uiso 1 1 calc R . .
C27 C 0.66679(16) 0.85396(14) 0.96288(8) 0.0201(6) Uani 1 1 d . . .
H27 H 0.7015 0.8304 0.9502 0.024 Uiso 1 1 calc R . .
C28 C 0.62528(19) 0.92220(16) 1.09461(9) 0.0267(6) Uani 1 1 d . . .
H28A H 0.5628 0.9106 1.0803 0.032 Uiso 1 1 calc R . .
H28B H 0.6317 0.9727 1.0927 0.032 Uiso 1 1 calc R . .
C29 C 0.66072(19) 0.89965(15) 1.14209(9) 0.0256(6) Uani 1 1 d . . .
H29A H 0.7250 0.8986 1.1539 0.031 Uiso 1 1 calc R . .
H29B H 0.6426 0.9323 1.1601 0.031 Uiso 1 1 calc R . .
C30 C 0.67142(19) 0.80028(16) 1.18601(9) 0.0284(7) Uani 1 1 d . . .
H30A H 0.6624 0.8273 1.2095 0.034 Uiso 1 1 calc R . .
H30B H 0.7346 0.7982 1.1929 0.034 Uiso 1 1 calc R . .
C31 C 0.6360(2) 0.72862(17) 1.18444(9) 0.0298(7) Uani 1 1 d . . .
H31A H 0.6642 0.7060 1.2136 0.036 Uiso 1 1 calc R . .
H31B H 0.5727 0.7305 1.1771 0.036 Uiso 1 1 calc R . .
C32 C 0.6126(2) 0.62500(16) 1.14278(10) 0.0333(7) Uani 1 1 d . . .
H32A H 0.5522 0.6285 1.1411 0.040 Uiso 1 1 calc R . .
H32B H 0.6449 0.5924 1.1668 0.040 Uiso 1 1 calc R . .
C33 C 0.6126(2) 0.59973(16) 1.09936(9) 0.0297(7) Uani 1 1 d . . .
H33A H 0.6727 0.5976 1.1005 0.036 Uiso 1 1 calc R . .
H33B H 0.5868 0.5531 1.0927 0.036 Uiso 1 1 calc R . .
C34 C 0.95371(16) 0.84217(14) 1.05467(8) 0.0193(6) Uani 1 1 d . . .
C35 C 0.95445(17) 0.90845(14) 1.03868(8) 0.0206(6) Uani 1 1 d . . .
H35 H 0.9798 0.9452 1.0587 0.025 Uiso 1 1 calc R . .
C36 C 0.91795(16) 0.92097(14) 0.99328(8) 0.0194(6) Uani 1 1 d . . .
H36 H 0.9185 0.9663 0.9825 0.023 Uiso 1 1 calc R . .
C37 C 0.88074(16) 0.86754(14) 0.96366(8) 0.0167(5) Uani 1 1 d . . .
C38 C 0.88164(16) 0.80125(14) 0.98019(8) 0.0179(5) Uani 1 1 d . . .
H38 H 0.8572 0.7642 0.9603 0.021 Uiso 1 1 calc R . .
C39 C 0.91763(16) 0.78870(14) 1.02520(8) 0.0195(6) Uani 1 1 d . . .
H39 H 0.9177 0.7432 1.0360 0.023 Uiso 1 1 calc R . .
C40 C 0.86278(16) 0.92045(13) 0.89134(8) 0.0156(5) Uani 1 1 d . . .
C41 C 0.84083(16) 0.93256(14) 0.81343(8) 0.0182(5) Uani 1 1 d . . .
C42 C 0.85744(18) 1.00105(14) 0.80755(9) 0.0235(6) Uani 1 1 d . . .
H42 H 0.8466 1.0357 0.8253 0.028 Uiso 1 1 calc R . .
C43 C 0.88991(19) 1.01945(15) 0.77583(9) 0.0284(7) Uani 1 1 d . . .
H43 H 0.9016 1.0664 0.7719 0.034 Uiso 1 1 calc R . .
C44 C 0.90503(19) 0.96883(16) 0.75009(9) 0.0276(7) Uani 1 1 d . . .
H44 H 0.9287 0.9811 0.7290 0.033 Uiso 1 1 calc R . .
C45 C 0.88623(18) 0.90057(15) 0.75448(9) 0.0245(6) Uani 1 1 d . . .
H45 H 0.8957 0.8664 0.7361 0.029 Uiso 1 1 calc R . .
C46 C 0.85316(16) 0.88199(14) 0.78614(8) 0.0192(6) Uani 1 1 d . . .
C47 C 0.87025(17) 0.75534(14) 0.78425(8) 0.0187(6) Uani 1 1 d . . .
C48 C 0.85467(16) 0.62858(14) 0.78383(8) 0.0169(5) Uani 1 1 d . . .
C49 C 0.88402(18) 0.61039(15) 0.75091(9) 0.0241(6) Uani 1 1 d . A .
H49 H 0.8893 0.6444 0.7313 0.029 Uiso 1 1 calc R . .
C50 C 0.90547(18) 0.54231(15) 0.74691(9) 0.0266(6) Uani 1 1 d . . .
H50 H 0.9262 0.5301 0.7247 0.032 Uiso 1 1 calc R A .
C51 C 0.89703(17) 0.49225(15) 0.77487(9) 0.0240(6) Uani 1 1 d . A .
H51 H 0.9110 0.4457 0.7715 0.029 Uiso 1 1 calc R . .
C52 C 0.86806(16) 0.51002(14) 0.80791(8) 0.0204(6) Uani 1 1 d . . .
H52 H 0.8617 0.4755 0.8270 0.024 Uiso 1 1 calc R A .
C53 C 0.84834(15) 0.57815(13) 0.81308(8) 0.0160(5) Uani 1 1 d . A .
C54 C 0.85828(16) 0.58055(13) 0.89021(8) 0.0159(5) Uani 1 1 d . . .
C55 C 0.84232(16) 0.60888(13) 0.96110(8) 0.0158(5) Uani 1 1 d . . .
C56 C 0.91425(17) 0.57420(13) 0.99135(8) 0.0186(5) Uani 1 1 d . . .
H56 H 0.9577 0.5566 0.9822 0.022 Uiso 1 1 calc R . .
C57 C 0.92224(17) 0.56533(14) 1.03494(8) 0.0205(6) Uani 1 1 d . . .
H57 H 0.9708 0.5411 1.0553 0.025 Uiso 1 1 calc R . .
C58 C 0.85964(17) 0.59170(13) 1.04885(8) 0.0181(5) Uani 1 1 d . . .
C59 C 0.78900(16) 0.62754(14) 1.01919(8) 0.0186(5) Uani 1 1 d . . .
H59 H 0.7467 0.6465 1.0287 0.022 Uiso 1 1 calc R . .
C60 C 0.78034(16) 0.63558(13) 0.97573(8) 0.0178(5) Uani 1 1 d . . .
H60 H 0.7315 0.6596 0.9555 0.021 Uiso 1 1 calc R . .
C61 C 0.94412(18) 0.58329(15) 1.12740(8) 0.0236(6) Uani 1 1 d . . .
H61A H 0.9868 0.5585 1.1186 0.028 Uiso 1 1 calc R . .
H61B H 0.9398 0.5586 1.1529 0.028 Uiso 1 1 calc R . .
C62 C 0.97676(17) 0.65521(14) 1.14153(8) 0.0220(6) Uani 1 1 d . . .
H62A H 1.0410 0.6540 1.1560 0.026 Uiso 1 1 calc R . .
H62B H 0.9611 0.6846 1.1149 0.026 Uiso 1 1 calc R . .
C63 C 0.85296(18) 0.70471(15) 1.15254(9) 0.0251(6) Uani 1 1 d . . .
H63A H 0.8327 0.7118 1.1769 0.030 Uiso 1 1 calc R . .
H63B H 0.8191 0.6661 1.1341 0.030 Uiso 1 1 calc R . .
C64 C 0.83495(19) 0.76865(15) 1.12486(9) 0.0262(6) Uani 1 1 d . . .
H64A H 0.8581 0.7637 1.1014 0.031 Uiso 1 1 calc R . .
H64B H 0.7715 0.7767 1.1106 0.031 Uiso 1 1 calc R . .
C65 C 0.8996(2) 0.88137(15) 1.13245(9) 0.0305(7) Uani 1 1 d . . .
H65A H 0.8983 0.9242 1.1486 0.037 Uiso 1 1 calc R . .
H65B H 0.8557 0.8861 1.1019 0.037 Uiso 1 1 calc R . .
C66 C 0.9877(2) 0.87435(16) 1.13071(9) 0.0295(7) Uani 1 1 d . . .
H66A H 1.0057 0.9196 1.1231 0.035 Uiso 1 1 calc R . .
H66B H 1.0301 0.8611 1.1604 0.035 Uiso 1 1 calc R . .
C67 C 0.2637(2) 0.93653(15) 0.54124(11) 0.0336(7) Uani 1 1 d . . .
H67A H 0.2518 0.9819 0.5263 0.040 Uiso 1 1 calc R . .
H67B H 0.3188 0.9397 0.5676 0.040 Uiso 1 1 calc R . .
C68 C 0.1907(2) 0.91671(16) 0.55478(11) 0.0338(7) Uani 1 1 d . . .
H68A H 0.1802 0.9539 0.5728 0.041 Uiso 1 1 calc R . .
H68B H 0.1368 0.9096 0.5282 0.041 Uiso 1 1 calc R . .
C69 C 0.1490(2) 0.83502(17) 0.59557(11) 0.0340(7) Uani 1 1 d . . .
H69A H 0.0932 0.8273 0.5703 0.041 Uiso 1 1 calc R . .
H69B H 0.1406 0.8720 0.6143 0.041 Uiso 1 1 calc R . .
C70 C 0.1774(2) 0.77038(19) 0.62181(11) 0.0387(8) Uani 1 1 d . . .
H70A H 0.2355 0.7770 0.6457 0.046 Uiso 1 1 calc R . .
H70B H 0.1359 0.7581 0.6355 0.046 Uiso 1 1 calc R . .
C71 C 0.2001(2) 0.65222(19) 0.61562(13) 0.0485(10) Uani 1 1 d . . .
H71A H 0.1569 0.6423 0.6287 0.058 Uiso 1 1 calc R . .
H71B H 0.2585 0.6540 0.6398 0.058 Uiso 1 1 calc R . .
C72 C 0.1977(2) 0.59791(19) 0.58385(15) 0.0545(11) Uani 1 1 d . . .
H72A H 0.2058 0.5523 0.5984 0.065 Uiso 1 1 calc R . .
H72B H 0.1405 0.5982 0.5587 0.065 Uiso 1 1 calc R . .
C73 C 0.2649(3) 0.5601(2) 0.53637(17) 0.0673(13) Uani 1 1 d . . .
H73A H 0.2067 0.5580 0.5121 0.081 Uiso 1 1 calc R . .
H73B H 0.2784 0.5140 0.5504 0.081 Uiso 1 1 calc R . .
C74 C 0.3309(3) 0.5791(2) 0.51833(17) 0.0684(13) Uani 1 1 d . . .
H74A H 0.3885 0.5844 0.5428 0.082 Uiso 1 1 calc R . .
H74B H 0.3351 0.5424 0.4982 0.082 Uiso 1 1 calc R . .
C75 C 0.3618(2) 0.6608(2) 0.47298(14) 0.0561(11) Uani 1 1 d . . .
H75A H 0.3597 0.6246 0.4513 0.067 Uiso 1 1 calc R . .
H75B H 0.4223 0.6640 0.4950 0.067 Uiso 1 1 calc R . .
C76 C 0.3350(2) 0.7280(2) 0.44993(12) 0.0491(10) Uani 1 1 d . . .
H76A H 0.3699 0.7379 0.4321 0.059 Uiso 1 1 calc R . .
H76B H 0.2730 0.7262 0.4297 0.059 Uiso 1 1 calc R . .
C77 C 0.33530(19) 0.84770(19) 0.46325(10) 0.0370(8) Uani 1 1 d . . .
H77A H 0.2781 0.8502 0.4383 0.044 Uiso 1 1 calc R . .
H77B H 0.3809 0.8577 0.4518 0.044 Uiso 1 1 calc R . .
C78 C 0.33937(19) 0.89946(17) 0.49772(10) 0.0323(7) Uani 1 1 d . . .
H78A H 0.3960 0.8964 0.5231 0.039 Uiso 1 1 calc R . .
H78B H 0.3330 0.9466 0.4853 0.039 Uiso 1 1 calc R . .
C79 C 1.0957(2) 0.59891(17) 0.89828(11) 0.0351(7) Uani 1 1 d . . .
H79A H 1.1254 0.5633 0.9206 0.042 Uiso 1 1 calc R A .
H79B H 1.0423 0.5784 0.8761 0.042 Uiso 1 1 calc R . .
C80 C 1.0723(2) 0.65967(17) 0.92028(10) 0.0354(7) Uani 1 1 d . A .
H80A H 1.0401 0.6438 0.9384 0.042 Uiso 1 1 calc R . .
H80B H 1.1257 0.6836 0.9399 0.042 Uiso 1 1 calc R . .
C81 C 0.9873(2) 0.76026(18) 0.90409(11) 0.0383(8) Uani 1 1 d . . .
H81A H 0.9694 0.7429 0.9277 0.046 Uiso 1 1 calc R A .
H81B H 0.9349 0.7788 0.8801 0.046 Uiso 1 1 calc R . .
C82 C 1.0528(2) 0.8182(2) 0.92262(11) 0.0433(9) Uani 1 1 d . A .
H82A H 1.0274 0.8553 0.9346 0.052 Uiso 1 1 calc R . .
H82B H 1.1054 0.8006 0.9469 0.052 Uiso 1 1 calc R . .
C83 C 1.1176(3) 0.90773(18) 0.89888(13) 0.0479(9) Uani 1 1 d . . .
H83A H 1.1660 0.9050 0.9282 0.058 Uiso 1 1 calc R A .
H83B H 1.0767 0.9438 0.9002 0.058 Uiso 1 1 calc R . .
C84 C 1.1526(3) 0.9261(2) 0.86382(15) 0.0583(11) Uani 1 1 d . A .
H84A H 1.1049 0.9255 0.8341 0.070 Uiso 1 1 calc R . .
H84B H 1.1782 0.9729 0.8693 0.070 Uiso 1 1 calc R . .
C85 C 1.2535(2) 0.89351(19) 0.83392(12) 0.0430(8) Uani 1 1 d . . .
H85A H 1.2833 0.9387 0.8409 0.052 Uiso 1 1 calc R A .
H85B H 1.2074 0.8958 0.8038 0.052 Uiso 1 1 calc R . .
C86 C 1.3181(2) 0.83679(19) 0.83619(12) 0.0422(8) Uani 1 1 d . A .
H86A H 1.3480 0.8476 0.8161 0.051 Uiso 1 1 calc R . .
H86B H 1.3625 0.8329 0.8667 0.051 Uiso 1 1 calc R . .
C87 C 1.3213(2) 0.7198(2) 0.81562(12) 0.0435(9) Uani 1 1 d . . .
H87A H 1.3590 0.6984 0.8440 0.052 Uiso 1 1 calc R A .
H87B H 1.3587 0.7382 0.8009 0.052 Uiso 1 1 calc R . .
C88 C 1.2591(2) 0.6673(2) 0.78641(12) 0.0447(9) Uani 1 1 d . A .
H88A H 1.2246 0.6886 0.7575 0.054 Uiso 1 1 calc R . .
H88B H 1.2925 0.6286 0.7811 0.054 Uiso 1 1 calc R . .
C89 C 1.2392(2) 0.59029(19) 0.83764(12) 0.0433(8) Uani 1 1 d . . .
H89A H 1.2907 0.6092 0.8620 0.052 Uiso 1 1 calc R A .
H89B H 1.2582 0.5509 0.8243 0.052 Uiso 1 1 calc R . .
C90 C 1.1724(2) 0.56685(17) 0.85512(12) 0.0411(8) Uani 1 1 d . A .
H90A H 1.1196 0.5510 0.8303 0.049 Uiso 1 1 calc R . .
H90B H 1.1958 0.5277 0.8757 0.049 Uiso 1 1 calc R . .
H31C H 0.494(3) 0.764(2) 0.5736(15) 0.102(19) Uiso 1 1 d D . .
H31D H 0.511(2) 0.7088(19) 0.6026(12) 0.077(15) Uiso 1 1 d D . .
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'
K K 0.2009 0.2494 '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'
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
O31 K1 O24 74.85(7) . .
O31 K1 O23 83.03(8) . .
O24 K1 O23 61.15(7) . .
O31 K1 O21 126.27(7) . .
O24 K1 O21 158.46(7) . .
O23 K1 O21 112.88(7) . .
O31 K1 O22 93.81(7) . .
O24 K1 O22 120.87(8) . .
O23 K1 O22 59.91(8) . .
O21 K1 O22 59.41(7) . .
O31 K1 O20 120.11(8) . .
O24 K1 O20 116.52(6) . .
O23 K1 O20 156.21(7) . .
O21 K1 O20 59.59(6) . .
O22 K1 O20 118.94(7) . .
O31 K1 O19 102.69(7) . .
O24 K1 O19 58.20(6) . .
O23 K1 O19 114.46(7) . .
O21 K1 O19 114.03(6) . .
O22 K1 O19 161.94(7) . .
O20 K1 O19 58.32(5) . .
O32 K2 O13 72.29(7) . .
O32 K2 O29 68.19(8) . .
O13 K2 O29 140.26(7) . .
O32 K2 O30 85.76(8) . .
O13 K2 O30 115.06(7) . .
O29 K2 O30 58.57(7) . .
O32 K2 O25 142.35(8) . .
O13 K2 O25 111.27(6) . .
O29 K2 O25 97.74(7) . .
O30 K2 O25 58.18(6) . .
O32 K2 O27 114.15(9) . .
O13 K2 O27 87.74(7) . .
O29 K2 O27 111.88(8) . .
O30 K2 O27 154.13(7) . .
O25 K2 O27 103.50(7) . .
O32 K2 O32A 37.8(5) . .
O13 K2 O32A 62.2(5) . .
O29 K2 O32A 83.6(5) . .
O30 K2 O32A 63.6(5) . .
O25 K2 O32A 108.5(5) . .
O27 K2 O32A 142.1(5) . .
O32 K2 O26 147.42(8) . .
O13 K2 O26 75.70(6) . .
O29 K2 O26 144.04(7) . .
O30 K2 O26 113.66(7) . .
O25 K2 O26 57.49(6) . .
O27 K2 O26 58.08(7) . .
O32A K2 O26 126.8(5) . .
O32 K2 O28 82.86(8) . .
O13 K2 O28 122.41(6) . .
O29 K2 O28 56.65(7) . .
O30 K2 O28 113.77(7) . .
O25 K2 O28 119.50(6) . .
O27 K2 O28 56.48(7) . .
O32A K2 O28 119.4(5) . .
O26 K2 O28 109.94(7) . .
O3 S1 O2 109.83(10) . .
O3 S1 O4 110.23(10) . .
O2 S1 O4 108.59(11) . .
O3 S1 O1 110.29(11) . .
O2 S1 O1 109.27(10) . .
O4 S1 O1 108.58(10) . .
C25 O8 C28 118.6(2) . .
C29 O9 C30 112.7(2) . .
C31 O10 C32 113.6(2) . .
C1 O11 C33 117.9(2) . .
C47 O13 K2 134.15(17) . .
C58 O15 C61 116.9(2) . .
C62 O16 C63 116.3(2) . .
C65 O17 C64 115.7(2) . .
C34 O18 C66 117.5(2) . .
C67 O19 C78 111.5(2) . .
C67 O19 K1 112.40(16) . .
C78 O19 K1 109.23(16) . .
C68 O20 C69 111.0(2) . .
C68 O20 K1 118.91(16) . .
C69 O20 K1 117.05(17) . .
C71 O21 C70 110.4(3) . .
C71 O21 K1 112.90(18) . .
C70 O21 K1 112.09(17) . .
C73 O22 C72 112.3(3) . .
C73 O22 K1 116.7(2) . .
C72 O22 K1 116.67(19) . .
C75 O23 C74 111.4(3) . .
C75 O23 K1 111.68(18) . .
C74 O23 K1 110.8(2) . .
C77 O24 C76 112.4(3) . .
C77 O24 K1 121.37(16) . .
C76 O24 K1 115.3(2) . .
C90 O25 C79 111.3(2) . .
C90 O25 K2 114.36(18) . .
C79 O25 K2 117.76(18) . .
C80 O26 C81 112.9(2) . .
C80 O26 K2 112.29(17) . .
C81 O26 K2 113.13(19) . .
C82 O27 C83 112.5(3) . .
C82 O27 K2 119.9(2) . .
C83 O27 K2 120.8(2) . .
C84 O28 C85 110.8(3) . .
C84 O28 K2 102.0(2) . .
C85 O28 K2 103.9(2) . .
C87 O29 C86 113.3(3) . .
C87 O29 K2 122.2(2) . .
C86 O29 K2 123.64(19) . .
C89 O30 C88 113.0(3) . .
C89 O30 K2 117.39(18) . .
C88 O30 K2 112.1(2) . .
K1 O31 H31C 111(3) . .
K1 O31 H31D 143(3) . .
H31C O31 H31D 106(3) . .
H33C O33 H33D 120.0 . .
C7 N1 C4 126.1(2) . .
C7 N1 H1 117.0 . .
C4 N1 H1 117.0 . .
C7 N2 C8 128.5(2) . .
C7 N2 H2 115.8 . .
C8 N2 H2 115.8 . .
C14 N3 C13 121.8(2) . .
C14 N3 H3 119.1 . .
C13 N3 H3 119.1 . .
C14 N4 C15 121.6(2) . .
C14 N4 H4 119.2 . .
C15 N4 H4 119.2 . .
C21 N5 C20 128.5(2) . .
C21 N5 H5 115.7 . .
C20 N5 H5 115.7 . .
C21 N6 C22 128.0(2) . .
C21 N6 H6 116.0 . .
C22 N6 H6 116.0 . .
C40 N7 C37 126.2(2) . .
C40 N7 H7 116.9 . .
C37 N7 H7 116.9 . .
C40 N8 C41 121.8(2) . .
C40 N8 H8 119.1 . .
C41 N8 H8 119.1 . .
C47 N9 C46 125.4(2) . .
C47 N9 H9 117.3 . .
C46 N9 H9 117.3 . .
C47 N10 C48 125.0(2) . .
C47 N10 H10 117.5 . .
C48 N10 H10 117.5 . .
C54 N11 C53 124.6(2) . .
C54 N11 H11 117.7 . .
C53 N11 H11 117.7 . .
C54 N12 C55 127.6(2) . .
C54 N12 H12 116.2 . .
C55 N12 H12 116.2 . .
O11 C1 C2 123.8(2) . .
O11 C1 C6 116.7(2) . .
C2 C1 C6 119.4(2) . .
C1 C2 C3 120.5(3) . .
C1 C2 H2A 119.7 . .
C3 C2 H2A 119.7 . .
C2 C3 C4 120.3(3) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C5 C4 C3 118.6(2) . .
C5 C4 N1 118.0(2) . .
C3 C4 N1 123.4(2) . .
C6 C5 C4 121.2(3) . .
C6 C5 H5A 119.4 . .
C4 C5 H5A 119.4 . .
C5 C6 C1 120.0(3) . .
C5 C6 H6A 120.0 . .
C1 C6 H6A 120.0 . .
O5 C7 N2 125.5(3) . .
O5 C7 N1 123.2(3) . .
N2 C7 N1 111.3(2) . .
C9 C8 N2 123.4(3) . .
C9 C8 C13 118.8(3) . .
N2 C8 C13 117.8(2) . .
C10 C9 C8 119.8(3) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C11 C10 C9 121.3(3) . .
C11 C10 H10A 119.3 . .
C9 C10 H10A 119.3 . .
C10 C11 C12 119.4(3) . .
C10 C11 H11A 120.3 . .
C12 C11 H11A 120.3 . .
C11 C12 C13 120.5(3) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C12 C13 C8 120.2(3) . .
C12 C13 N3 119.8(3) . .
C8 C13 N3 120.0(2) . .
O6 C14 N3 122.9(2) . .
O6 C14 N4 122.6(2) . .
N3 C14 N4 114.5(2) . .
C16 C15 C20 120.4(2) . .
C16 C15 N4 119.9(2) . .
C20 C15 N4 119.7(2) . .
C17 C16 C15 120.2(3) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C18 C17 C16 119.5(3) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 121.0(3) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C18 C19 C20 120.1(3) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 N5 123.7(2) . .
C19 C20 C15 118.8(2) . .
N5 C20 C15 117.5(2) . .
O7 C21 N6 123.9(2) . .
O7 C21 N5 125.3(2) . .
N6 C21 N5 110.8(2) . .
C23 C22 C27 118.5(2) . .
C23 C22 N6 124.4(2) . .
C27 C22 N6 116.9(2) . .
C22 C23 C24 120.1(2) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.8(2) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
O8 C25 C24 125.1(2) . .
O8 C25 C26 116.0(2) . .
C24 C25 C26 118.9(2) . .
C27 C26 C25 120.1(2) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C26 C27 C22 121.5(2) . .
C26 C27 H27 119.3 . .
C22 C27 H27 119.3 . .
O8 C28 C29 107.8(2) . .
O8 C28 H28A 110.1 . .
C29 C28 H28A 110.1 . .
O8 C28 H28B 110.1 . .
C29 C28 H28B 110.1 . .
H28A C28 H28B 108.5 . .
O9 C29 C28 108.2(2) . .
O9 C29 H29A 110.1 . .
C28 C29 H29A 110.1 . .
O9 C29 H29B 110.1 . .
C28 C29 H29B 110.1 . .
H29A C29 H29B 108.4 . .
O9 C30 C31 109.1(2) . .
O9 C30 H30A 109.9 . .
C31 C30 H30A 109.9 . .
O9 C30 H30B 109.9 . .
C31 C30 H30B 109.9 . .
H30A C30 H30B 108.3 . .
O10 C31 C30 108.2(2) . .
O10 C31 H31A 110.1 . .
C30 C31 H31A 110.1 . .
O10 C31 H31B 110.1 . .
C30 C31 H31B 110.1 . .
H31A C31 H31B 108.4 . .
O10 C32 C33 108.2(2) . .
O10 C32 H32A 110.1 . .
C33 C32 H32A 110.1 . .
O10 C32 H32B 110.1 . .
C33 C32 H32B 110.1 . .
H32A C32 H32B 108.4 . .
O11 C33 C32 107.0(2) . .
O11 C33 H33A 110.3 . .
C32 C33 H33A 110.3 . .
O11 C33 H33B 110.3 . .
C32 C33 H33B 110.3 . .
H33A C33 H33B 108.6 . .
O18 C34 C39 115.9(2) . .
O18 C34 C35 124.4(2) . .
C39 C34 C35 119.6(2) . .
C34 C35 C36 120.0(2) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 120.5(2) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C36 C37 C38 118.8(2) . .
C36 C37 N7 124.0(2) . .
C38 C37 N7 117.1(2) . .
C39 C38 C37 120.8(2) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C38 C39 C34 120.3(3) . .
C38 C39 H39 119.9 . .
C34 C39 H39 119.9 . .
O12 C40 N8 124.2(2) . .
O12 C40 N7 124.0(2) . .
N8 C40 N7 111.8(2) . .
C42 C41 C46 119.9(2) . .
C42 C41 N8 120.6(2) . .
C46 C41 N8 119.6(2) . .
C41 C42 C43 120.4(3) . .
C41 C42 H42 119.8 . .
C43 C42 H42 119.8 . .
C44 C43 C42 119.3(3) . .
C44 C43 H43 120.3 . .
C42 C43 H43 120.3 . .
C43 C44 C45 121.1(3) . .
C43 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
C44 C45 C46 119.7(3) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
C41 C46 C45 119.5(2) . .
C41 C46 N9 118.8(2) . .
C45 C46 N9 121.6(2) . .
O13 C47 N10 124.1(2) . .
O13 C47 N9 124.6(2) . .
N10 C47 N9 111.4(2) . .
C49 C48 C53 119.7(2) . .
C49 C48 N10 121.7(2) . .
C53 C48 N10 118.5(2) . .
C50 C49 C48 119.7(3) . .
C50 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
C51 C50 C49 120.7(2) . .
C51 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C50 C51 C52 119.9(3) . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C53 C52 C51 120.1(3) . .
C53 C52 H52 119.9 . .
C51 C52 H52 119.9 . .
C52 C53 C48 119.8(2) . .
C52 C53 N11 121.6(2) . .
C48 C53 N11 118.6(2) . .
O14 C54 N11 124.3(2) . .
O14 C54 N12 124.1(2) . .
N11 C54 N12 111.6(2) . .
C60 C55 C56 118.8(2) . .
C60 C55 N12 117.1(2) . .
C56 C55 N12 124.1(2) . .
C57 C56 C55 120.1(2) . .
C57 C56 H56 119.9 . .
C55 C56 H56 119.9 . .
C58 C57 C56 120.3(2) . .
C58 C57 H57 119.8 . .
C56 C57 H57 119.8 . .
O15 C58 C57 123.9(2) . .
O15 C58 C59 116.2(2) . .
C57 C58 C59 119.8(2) . .
C60 C59 C58 119.9(2) . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C59 C60 C55 121.0(2) . .
C59 C60 H60 119.5 . .
C55 C60 H60 119.5 . .
O15 C61 C62 112.9(2) . .
O15 C61 H61A 109.0 . .
C62 C61 H61A 109.0 . .
O15 C61 H61B 109.0 . .
C62 C61 H61B 109.0 . .
H61A C61 H61B 107.8 . .
O16 C62 C61 113.9(2) . .
O16 C62 H62A 108.8 . .
C61 C62 H62A 108.8 . .
O16 C62 H62B 108.8 . .
C61 C62 H62B 108.8 . .
H62A C62 H62B 107.7 . .
O16 C63 C64 113.6(2) . .
O16 C63 H63A 108.8 . .
C64 C63 H63A 108.8 . .
O16 C63 H63B 108.8 . .
C64 C63 H63B 108.8 . .
H63A C63 H63B 107.7 . .
O17 C64 C63 108.1(2) . .
O17 C64 H64A 110.1 . .
C63 C64 H64A 110.1 . .
O17 C64 H64B 110.1 . .
C63 C64 H64B 110.1 . .
H64A C64 H64B 108.4 . .
O17 C65 C66 113.9(2) . .
O17 C65 H65A 108.8 . .
C66 C65 H65A 108.8 . .
O17 C65 H65B 108.8 . .
C66 C65 H65B 108.8 . .
H65A C65 H65B 107.7 . .
O18 C66 C65 113.0(2) . .
O18 C66 H66A 109.0 . .
C65 C66 H66A 109.0 . .
O18 C66 H66B 109.0 . .
C65 C66 H66B 109.0 . .
H66A C66 H66B 107.8 . .
O19 C67 C68 107.8(2) . .
O19 C67 H67A 110.1 . .
C68 C67 H67A 110.1 . .
O19 C67 H67B 110.1 . .
C68 C67 H67B 110.1 . .
H67A C67 H67B 108.5 . .
O20 C68 C67 108.3(2) . .
O20 C68 H68A 110.0 . .
C67 C68 H68A 110.0 . .
O20 C68 H68B 110.0 . .
C67 C68 H68B 110.0 . .
H68A C68 H68B 108.4 . .
O20 C69 C70 108.6(2) . .
O20 C69 H69A 110.0 . .
C70 C69 H69A 110.0 . .
O20 C69 H69B 110.0 . .
C70 C69 H69B 110.0 . .
H69A C69 H69B 108.4 . .
O21 C70 C69 108.5(3) . .
O21 C70 H70A 110.0 . .
C69 C70 H70A 110.0 . .
O21 C70 H70B 110.0 . .
C69 C70 H70B 110.0 . .
H70A C70 H70B 108.4 . .
O21 C71 C72 108.5(3) . .
O21 C71 H71A 110.0 . .
C72 C71 H71A 110.0 . .
O21 C71 H71B 110.0 . .
C72 C71 H71B 110.0 . .
H71A C71 H71B 108.4 . .
O22 C72 C71 109.4(3) . .
O22 C72 H72A 109.8 . .
C71 C72 H72A 109.8 . .
O22 C72 H72B 109.8 . .
C71 C72 H72B 109.8 . .
H72A C72 H72B 108.2 . .
O22 C73 C74 109.4(3) . .
O22 C73 H73A 109.8 . .
C74 C73 H73A 109.8 . .
O22 C73 H73B 109.8 . .
C74 C73 H73B 109.8 . .
H73A C73 H73B 108.2 . .
O23 C74 C73 108.6(3) . .
O23 C74 H74A 110.0 . .
C73 C74 H74A 110.0 . .
O23 C74 H74B 110.0 . .
C73 C74 H74B 110.0 . .
H74A C74 H74B 108.4 . .
O23 C75 C76 109.9(3) . .
O23 C75 H75A 109.7 . .
C76 C75 H75A 109.7 . .
O23 C75 H75B 109.7 . .
C76 C75 H75B 109.7 . .
H75A C75 H75B 108.2 . .
O24 C76 C75 109.0(3) . .
O24 C76 H76A 109.9 . .
C75 C76 H76A 109.9 . .
O24 C76 H76B 109.9 . .
C75 C76 H76B 109.9 . .
H76A C76 H76B 108.3 . .
O24 C77 C78 109.2(2) . .
O24 C77 H77A 109.8 . .
C78 C77 H77A 109.8 . .
O24 C77 H77B 109.8 . .
C78 C77 H77B 109.8 . .
H77A C77 H77B 108.3 . .
O19 C78 C77 107.9(2) . .
O19 C78 H78A 110.1 . .
C77 C78 H78A 110.1 . .
O19 C78 H78B 110.1 . .
C77 C78 H78B 110.1 . .
H78A C78 H78B 108.4 . .
O25 C79 C80 109.1(3) . .
O25 C79 H79A 109.9 . .
C80 C79 H79A 109.9 . .
O25 C79 H79B 109.9 . .
C80 C79 H79B 109.9 . .
H79A C79 H79B 108.3 . .
O26 C80 C79 108.1(3) . .
O26 C80 H80A 110.1 . .
C79 C80 H80A 110.1 . .
O26 C80 H80B 110.1 . .
C79 C80 H80B 110.1 . .
H80A C80 H80B 108.4 . .
O26 C81 C82 112.9(3) . .
O26 C81 H81A 109.0 . .
C82 C81 H81A 109.0 . .
O26 C81 H81B 109.0 . .
C82 C81 H81B 109.0 . .
H81A C81 H81B 107.8 . .
O27 C82 C81 108.2(3) . .
O27 C82 H82A 110.1 . .
C81 C82 H82A 110.1 . .
O27 C82 H82B 110.1 . .
C81 C82 H82B 110.1 . .
H82A C82 H82B 108.4 . .
O27 C83 C84 109.2(3) . .
O27 C83 H83A 109.8 . .
C84 C83 H83A 109.8 . .
O27 C83 H83B 109.8 . .
C84 C83 H83B 109.8 . .
H83A C83 H83B 108.3 . .
O28 C84 C83 108.5(3) . .
O28 C84 H84A 110.0 . .
C83 C84 H84A 110.0 . .
O28 C84 H84B 110.0 . .
C83 C84 H84B 110.0 . .
H84A C84 H84B 108.4 . .
O28 C85 C86 107.7(3) . .
O28 C85 H85A 110.2 . .
C86 C85 H85A 110.2 . .
O28 C85 H85B 110.2 . .
C86 C85 H85B 110.2 . .
H85A C85 H85B 108.5 . .
O29 C86 C85 108.2(3) . .
O29 C86 H86A 110.1 . .
C85 C86 H86A 110.1 . .
O29 C86 H86B 110.1 . .
C85 C86 H86B 110.1 . .
H86A C86 H86B 108.4 . .
O29 C87 C88 107.7(3) . .
O29 C87 H87A 110.2 . .
C88 C87 H87A 110.2 . .
O29 C87 H87B 110.2 . .
C88 C87 H87B 110.2 . .
H87A C87 H87B 108.5 . .
O30 C88 C87 112.1(3) . .
O30 C88 H88A 109.2 . .
C87 C88 H88A 109.2 . .
O30 C88 H88B 109.2 . .
C87 C88 H88B 109.2 . .
H88A C88 H88B 107.9 . .
O30 C89 C90 107.9(3) . .
O30 C89 H89A 110.1 . .
C90 C89 H89A 110.1 . .
O30 C89 H89B 110.1 . .
C90 C89 H89B 110.1 . .
H89A C89 H89B 108.4 . .
O25 C90 C89 110.1(3) . .
O25 C90 H90A 109.6 . .
C89 C90 H90A 109.6 . .
O25 C90 H90B 109.6 . .
C89 C90 H90B 109.6 . .
H90A C90 H90B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O31 2.710(2) .
K1 O24 2.789(2) .
K1 O23 2.798(2) .
K1 O21 2.813(2) .
K1 O22 2.827(2) .
K1 O20 2.828(2) .
K1 O19 2.904(2) .
K2 O32 2.662(3) .
K2 O13 2.699(2) .
K2 O29 2.836(2) .
K2 O30 2.874(2) .
K2 O25 2.898(2) .
K2 O27 2.901(3) .
K2 O32A 2.93(2) .
K2 O26 2.969(2) .
K2 O28 3.044(3) .
S1 O3 1.4702(18) .
S1 O2 1.4808(18) .
S1 O4 1.4830(18) .
S1 O1 1.4828(18) .
O5 C7 1.219(3) .
O6 C14 1.232(3) .
O7 C21 1.225(3) .
O8 C25 1.373(3) .
O8 C28 1.436(3) .
O9 C29 1.423(4) .
O9 C30 1.425(3) .
O10 C31 1.417(3) .
O10 C32 1.423(4) .
O11 C1 1.382(3) .
O11 C33 1.441(3) .
O12 C40 1.223(3) .
O13 C47 1.221(3) .
O14 C54 1.228(3) .
O15 C58 1.389(3) .
O15 C61 1.444(3) .
O16 C62 1.425(3) .
O16 C63 1.434(3) .
O17 C65 1.416(4) .
O17 C64 1.428(4) .
O18 C34 1.385(3) .
O18 C66 1.437(3) .
O19 C67 1.421(4) .
O19 C78 1.425(3) .
O20 C68 1.423(4) .
O20 C69 1.423(3) .
O21 C71 1.427(4) .
O21 C70 1.428(4) .
O22 C73 1.415(5) .
O22 C72 1.427(4) .
O23 C75 1.427(4) .
O23 C74 1.434(5) .
O24 C77 1.417(4) .
O24 C76 1.427(4) .
O25 C90 1.408(4) .
O25 C79 1.414(4) .
O26 C80 1.394(4) .
O26 C81 1.425(4) .
O27 C82 1.401(4) .
O27 C83 1.405(4) .
O28 C84 1.406(4) .
O28 C85 1.434(4) .
O29 C87 1.416(4) .
O29 C86 1.426(4) .
O30 C89 1.396(4) .
O30 C88 1.440(4) .
O31 H31C 0.876(19) .
O31 H31D 0.854(19) .
O33 H33C 0.9500 .
O33 H33D 0.9500 .
N1 C7 1.384(4) .
N1 C4 1.412(3) .
N1 H1 0.8800 .
N2 C7 1.373(3) .
N2 C8 1.402(3) .
N2 H2 0.8800 .
N3 C14 1.367(3) .
N3 C13 1.429(3) .
N3 H3 0.8800 .
N4 C14 1.373(3) .
N4 C15 1.428(3) .
N4 H4 0.8800 .
N5 C21 1.378(3) .
N5 C20 1.405(3) .
N5 H5 0.8800 .
N6 C21 1.375(3) .
N6 C22 1.414(3) .
N6 H6 0.8800 .
N7 C40 1.378(3) .
N7 C37 1.417(3) .
N7 H7 0.8800 .
N8 C40 1.374(3) .
N8 C41 1.426(3) .
N8 H8 0.8800 .
N9 C47 1.375(3) .
N9 C46 1.412(3) .
N9 H9 0.8800 .
N10 C47 1.372(3) .
N10 C48 1.415(3) .
N10 H10 0.8800 .
N11 C54 1.367(3) .
N11 C53 1.421(3) .
N11 H11 0.8800 .
N12 C54 1.374(3) .
N12 C55 1.412(3) .
N12 H12 0.8800 .
C1 C2 1.383(4) .
C1 C6 1.386(4) .
C2 C3 1.389(4) .
C2 H2A 0.9500 .
C3 C4 1.392(4) .
C3 H3A 0.9500 .
C4 C5 1.385(4) .
C5 C6 1.383(4) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C8 C9 1.400(4) .
C8 C13 1.407(4) .
C9 C10 1.390(4) .
C9 H9A 0.9500 .
C10 C11 1.376(4) .
C10 H10A 0.9500 .
C11 C12 1.387(4) .
C11 H11A 0.9500 .
C12 C13 1.390(4) .
C12 H12A 0.9500 .
C15 C16 1.392(4) .
C15 C20 1.406(4) .
C16 C17 1.388(4) .
C16 H16 0.9500 .
C17 C18 1.382(4) .
C17 H17 0.9500 .
C18 C19 1.391(4) .
C18 H18 0.9500 .
C19 C20 1.393(4) .
C19 H19 0.9500 .
C22 C23 1.392(4) .
C22 C27 1.395(4) .
C23 C24 1.395(4) .
C23 H23 0.9500 .
C24 C25 1.387(4) .
C24 H24 0.9500 .
C25 C26 1.395(4) .
C26 C27 1.375(4) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.500(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.503(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.505(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C39 1.386(4) .
C34 C35 1.390(4) .
C35 C36 1.394(4) .
C35 H35 0.9500 .
C36 C37 1.391(4) .
C36 H36 0.9500 .
C37 C38 1.393(4) .
C38 C39 1.382(4) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C41 C42 1.386(4) .
C41 C46 1.395(4) .
C42 C43 1.392(4) .
C42 H42 0.9500 .
C43 C44 1.380(4) .
C43 H43 0.9500 .
C44 C45 1.381(4) .
C44 H44 0.9500 .
C45 C46 1.397(4) .
C45 H45 0.9500 .
C48 C49 1.392(4) .
C48 C53 1.402(4) .
C49 C50 1.388(4) .
C49 H49 0.9500 .
C50 C51 1.379(4) .
C50 H50 0.9500 .
C51 C52 1.389(4) .
C51 H51 0.9500 .
C52 C53 1.388(4) .
C52 H52 0.9500 .
C55 C60 1.397(3) .
C55 C56 1.398(4) .
C56 C57 1.393(4) .
C56 H56 0.9500 .
C57 C58 1.389(4) .
C57 H57 0.9500 .
C58 C59 1.390(4) .
C59 C60 1.383(4) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C62 1.504(4) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.497(4) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.500(4) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.499(4) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 C70 1.490(5) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.471(6) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.483(6) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.486(6) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C78 1.493(5) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 C80 1.510(5) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 C82 1.521(5) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.519(5) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 C86 1.523(5) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C88 1.504(5) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C89 C90 1.507(5) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
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
C64 H64A O18 0.99 2.52 3.206(3) 125.9 .
C63 H63B O15 0.99 2.43 3.153(3) 129.8 .
N12 H12 O3 0.88 2.03 2.903(3) 169.1 .
N11 H11 O2 0.88 2.04 2.903(3) 167.9 .
N10 H10 O2 0.88 2.13 2.993(3) 166.8 .
N9 H9 O4 0.88 2.10 2.968(3) 168.8 .
N8 H8 O4 0.88 2.13 2.917(3) 148.2 .
N7 H7 O3 0.88 2.16 2.911(3) 142.7 .
N6 H6 O1 0.88 2.11 2.922(3) 153.8 .
N5 H5 O1 0.88 2.21 3.029(3) 155.6 .
N4 H4 O4 0.88 2.26 3.054(3) 150.1 .
N3 H3 O2 0.88 2.17 2.960(3) 149.5 .
N2 H2 O1 0.88 2.21 3.036(3) 157.3 .
N1 H1 O1 0.88 2.11 2.936(3) 155.1 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O32 K2 O13 C47 -158.5(3) . . . .
O29 K2 O13 C47 -164.7(2) . . . .
O30 K2 O13 C47 125.1(2) . . . .
O25 K2 O13 C47 61.3(2) . . . .
O27 K2 O13 C47 -42.3(2) . . . .
O32A K2 O13 C47 161.7(6) . . . .
O26 K2 O13 C47 15.3(2) . . . .
O28 K2 O13 C47 -89.5(2) . . . .
O31 K1 O19 C67 -93.17(18) . . . .
O24 K1 O19 C67 -156.12(19) . . . .
O23 K1 O19 C67 178.79(17) . . . .
O21 K1 O19 C67 46.69(19) . . . .
O22 K1 O19 C67 111.2(3) . . . .
O20 K1 O19 C67 24.56(17) . . . .
O31 K1 O19 C78 31.19(19) . . . .
O24 K1 O19 C78 -31.76(17) . . . .
O23 K1 O19 C78 -56.85(19) . . . .
O21 K1 O19 C78 171.04(17) . . . .
O22 K1 O19 C78 -124.4(3) . . . .
O20 K1 O19 C78 148.92(19) . . . .
O31 K1 O20 C68 97.3(2) . . . .
O24 K1 O20 C68 10.0(2) . . . .
O23 K1 O20 C68 -68.1(3) . . . .
O21 K1 O20 C68 -145.8(2) . . . .
O22 K1 O20 C68 -148.6(2) . . . .
O19 K1 O20 C68 10.69(19) . . . .
O31 K1 O20 C69 -124.85(19) . . . .
O24 K1 O20 C69 147.90(18) . . . .
O23 K1 O20 C69 69.7(3) . . . .
O21 K1 O20 C69 -7.94(18) . . . .
O22 K1 O20 C69 -10.7(2) . . . .
O19 K1 O20 C69 148.6(2) . . . .
O31 K1 O21 C71 -44.9(3) . . . .
O24 K1 O21 C71 122.6(3) . . . .
O23 K1 O21 C71 53.5(2) . . . .
O22 K1 O21 C71 25.3(2) . . . .
O20 K1 O21 C71 -151.8(2) . . . .
O19 K1 O21 C71 -173.6(2) . . . .
O31 K1 O21 C70 80.6(2) . . . .
O24 K1 O21 C70 -111.9(2) . . . .
O23 K1 O21 C70 179.00(18) . . . .
O22 K1 O21 C70 150.8(2) . . . .
O20 K1 O21 C70 -26.32(17) . . . .
O19 K1 O21 C70 -48.14(19) . . . .
O31 K1 O22 C73 -84.4(2) . . . .
O24 K1 O22 C73 -9.8(3) . . . .
O23 K1 O22 C73 -4.7(2) . . . .
O21 K1 O22 C73 145.1(3) . . . .
O20 K1 O22 C73 147.9(2) . . . .
O19 K1 O22 C73 71.8(3) . . . .
O31 K1 O22 C72 138.8(3) . . . .
O24 K1 O22 C72 -146.5(2) . . . .
O23 K1 O22 C72 -141.5(3) . . . .
O21 K1 O22 C72 8.4(2) . . . .
O20 K1 O22 C72 11.2(3) . . . .
O19 K1 O22 C72 -65.0(4) . . . .
O31 K1 O23 C75 -54.8(2) . . . .
O24 K1 O23 C75 21.7(2) . . . .
O21 K1 O23 C75 178.7(2) . . . .
O22 K1 O23 C75 -153.3(3) . . . .
O20 K1 O23 C75 112.6(3) . . . .
O19 K1 O23 C75 46.0(2) . . . .
O31 K1 O23 C74 70.0(2) . . . .
O24 K1 O23 C74 146.5(2) . . . .
O21 K1 O23 C74 -56.6(2) . . . .
O22 K1 O23 C74 -28.6(2) . . . .
O20 K1 O23 C74 -122.7(2) . . . .
O19 K1 O23 C74 170.8(2) . . . .
O31 K1 O24 C77 -116.2(2) . . . .
O23 K1 O24 C77 153.4(2) . . . .
O21 K1 O24 C77 74.2(3) . . . .
O22 K1 O24 C77 158.45(19) . . . .
O20 K1 O24 C77 0.2(2) . . . .
O19 K1 O24 C77 -0.41(19) . . . .
O31 K1 O24 C76 102.4(2) . . . .
O23 K1 O24 C76 12.1(2) . . . .
O21 K1 O24 C76 -67.1(3) . . . .
O22 K1 O24 C76 17.1(2) . . . .
O20 K1 O24 C76 -141.1(2) . . . .
O19 K1 O24 C76 -141.7(2) . . . .
O32 K2 O25 C90 0.5(3) . . . .
O13 K2 O25 C90 88.8(2) . . . .
O29 K2 O25 C90 -63.6(2) . . . .
O30 K2 O25 C90 -18.3(2) . . . .
O27 K2 O25 C90 -178.3(2) . . . .
O32A K2 O25 C90 22.2(5) . . . .
O26 K2 O25 C90 144.6(2) . . . .
O28 K2 O25 C90 -119.5(2) . . . .
O32 K2 O25 C79 -133.0(2) . . . .
O13 K2 O25 C79 -44.7(2) . . . .
O29 K2 O25 C79 162.94(19) . . . .
O30 K2 O25 C79 -151.8(2) . . . .
O27 K2 O25 C79 48.1(2) . . . .
O32A K2 O25 C79 -111.3(5) . . . .
O26 K2 O25 C79 11.06(18) . . . .
O28 K2 O25 C79 107.0(2) . . . .
O32 K2 O26 C80 163.1(2) . . . .
O13 K2 O26 C80 152.2(2) . . . .
O29 K2 O26 C80 -27.8(3) . . . .
O30 K2 O26 C80 40.7(2) . . . .
O25 K2 O26 C80 24.84(19) . . . .
O27 K2 O26 C80 -111.5(2) . . . .
O32A K2 O26 C80 114.5(6) . . . .
O28 K2 O26 C80 -88.1(2) . . . .
O32 K2 O26 C81 -67.7(3) . . . .
O13 K2 O26 C81 -78.66(19) . . . .
O29 K2 O26 C81 101.3(2) . . . .
O30 K2 O26 C81 169.90(19) . . . .
O25 K2 O26 C81 154.0(2) . . . .
O27 K2 O26 C81 17.71(19) . . . .
O32A K2 O26 C81 -116.3(6) . . . .
O28 K2 O26 C81 41.1(2) . . . .
O32 K2 O27 C82 159.0(2) . . . .
O13 K2 O27 C82 89.6(2) . . . .
O29 K2 O27 C82 -126.0(2) . . . .
O30 K2 O27 C82 -63.3(3) . . . .
O25 K2 O27 C82 -21.7(2) . . . .
O32A K2 O27 C82 125.4(8) . . . .
O26 K2 O27 C82 15.1(2) . . . .
O28 K2 O27 C82 -138.4(2) . . . .
O32 K2 O27 C83 -52.1(3) . . . .
O13 K2 O27 C83 -121.5(2) . . . .
O29 K2 O27 C83 22.9(3) . . . .
O30 K2 O27 C83 85.5(3) . . . .
O25 K2 O27 C83 127.1(2) . . . .
O32A K2 O27 C83 -85.7(8) . . . .
O26 K2 O27 C83 163.9(3) . . . .
O28 K2 O27 C83 10.5(2) . . . .
O32 K2 O28 C84 84.8(2) . . . .
O13 K2 O28 C84 21.1(2) . . . .
O29 K2 O28 C84 153.4(2) . . . .
O30 K2 O28 C84 167.0(2) . . . .
O25 K2 O28 C84 -127.4(2) . . . .
O27 K2 O28 C84 -40.4(2) . . . .
O32A K2 O28 C84 95.0(6) . . . .
O26 K2 O28 C84 -64.2(2) . . . .
O32 K2 O28 C85 -30.45(19) . . . .
O13 K2 O28 C85 -94.18(19) . . . .
O29 K2 O28 C85 38.10(18) . . . .
O30 K2 O28 C85 51.7(2) . . . .
O25 K2 O28 C85 117.31(19) . . . .
O27 K2 O28 C85 -155.7(2) . . . .
O32A K2 O28 C85 -20.3(6) . . . .
O26 K2 O28 C85 -179.53(18) . . . .
O32 K2 O29 C87 -103.4(2) . . . .
O13 K2 O29 C87 -97.1(2) . . . .
O30 K2 O29 C87 -4.7(2) . . . .
O25 K2 O29 C87 40.3(2) . . . .
O27 K2 O29 C87 148.3(2) . . . .
O32A K2 O29 C87 -67.6(5) . . . .
O26 K2 O29 C87 82.9(3) . . . .
O28 K2 O29 C87 160.7(2) . . . .
O32 K2 O29 C86 88.4(2) . . . .
O13 K2 O29 C86 94.7(2) . . . .
O30 K2 O29 C86 -172.9(3) . . . .
O25 K2 O29 C86 -127.9(2) . . . .
O27 K2 O29 C86 -20.0(2) . . . .
O32A K2 O29 C86 124.2(5) . . . .
O26 K2 O29 C86 -85.3(3) . . . .
O28 K2 O29 C86 -7.6(2) . . . .
O32 K2 O30 C89 174.5(2) . . . .
O13 K2 O30 C89 -117.3(2) . . . .
O29 K2 O30 C89 107.5(2) . . . .
O25 K2 O30 C89 -16.9(2) . . . .
O27 K2 O30 C89 32.5(3) . . . .
O32A K2 O30 C89 -153.4(6) . . . .
O26 K2 O30 C89 -32.6(2) . . . .
O28 K2 O30 C89 94.2(2) . . . .
O32 K2 O30 C88 41.3(2) . . . .
O13 K2 O30 C88 109.5(2) . . . .
O29 K2 O30 C88 -25.67(19) . . . .
O25 K2 O30 C88 -150.1(2) . . . .
O27 K2 O30 C88 -100.7(2) . . . .
O32A K2 O30 C88 73.4(6) . . . .
O26 K2 O30 C88 -165.84(19) . . . .
O28 K2 O30 C88 -39.0(2) . . . .
C33 O11 C1 C2 39.2(4) . . . .
C33 O11 C1 C6 -144.3(2) . . . .
O11 C1 C2 C3 175.3(2) . . . .
C6 C1 C2 C3 -1.2(4) . . . .
C1 C2 C3 C4 -0.5(4) . . . .
C2 C3 C4 C5 1.2(4) . . . .
C2 C3 C4 N1 178.6(2) . . . .
C7 N1 C4 C5 -144.2(3) . . . .
C7 N1 C4 C3 38.4(4) . . . .
C3 C4 C5 C6 -0.3(4) . . . .
N1 C4 C5 C6 -177.8(2) . . . .
C4 C5 C6 C1 -1.4(4) . . . .
O11 C1 C6 C5 -174.5(2) . . . .
C2 C1 C6 C5 2.1(4) . . . .
C8 N2 C7 O5 -0.3(5) . . . .
C8 N2 C7 N1 -179.0(2) . . . .
C4 N1 C7 O5 -9.2(4) . . . .
C4 N1 C7 N2 169.5(2) . . . .
C7 N2 C8 C9 -8.3(4) . . . .
C7 N2 C8 C13 172.1(3) . . . .
N2 C8 C9 C10 179.3(2) . . . .
C13 C8 C9 C10 -1.2(4) . . . .
C8 C9 C10 C11 1.4(4) . . . .
C9 C10 C11 C12 -0.4(4) . . . .
C10 C11 C12 C13 -1.0(4) . . . .
C11 C12 C13 C8 1.3(4) . . . .
C11 C12 C13 N3 -179.8(2) . . . .
C9 C8 C13 C12 -0.2(4) . . . .
N2 C8 C13 C12 179.4(2) . . . .
C9 C8 C13 N3 -179.1(2) . . . .
N2 C8 C13 N3 0.4(4) . . . .
C14 N3 C13 C12 75.3(3) . . . .
C14 N3 C13 C8 -105.7(3) . . . .
C13 N3 C14 O6 -3.3(4) . . . .
C13 N3 C14 N4 176.6(2) . . . .
C15 N4 C14 O6 2.9(4) . . . .
C15 N4 C14 N3 -177.1(2) . . . .
C14 N4 C15 C16 -70.0(3) . . . .
C14 N4 C15 C20 110.6(3) . . . .
C20 C15 C16 C17 0.2(4) . . . .
N4 C15 C16 C17 -179.3(2) . . . .
C15 C16 C17 C18 0.7(4) . . . .
C16 C17 C18 C19 -1.0(4) . . . .
C17 C18 C19 C20 0.4(4) . . . .
C18 C19 C20 N5 179.1(2) . . . .
C18 C19 C20 C15 0.5(4) . . . .
C21 N5 C20 C19 5.7(4) . . . .
C21 N5 C20 C15 -175.6(2) . . . .
C16 C15 C20 C19 -0.8(4) . . . .
N4 C15 C20 C19 178.7(2) . . . .
C16 C15 C20 N5 -179.5(2) . . . .
N4 C15 C20 N5 -0.1(3) . . . .
C22 N6 C21 O7 3.3(4) . . . .
C22 N6 C21 N5 -175.8(2) . . . .
C20 N5 C21 O7 5.8(4) . . . .
C20 N5 C21 N6 -175.1(2) . . . .
C21 N6 C22 C23 21.2(4) . . . .
C21 N6 C22 C27 -162.5(3) . . . .
C27 C22 C23 C24 -1.1(4) . . . .
N6 C22 C23 C24 175.2(3) . . . .
C22 C23 C24 C25 -0.3(4) . . . .
C28 O8 C25 C24 -1.7(4) . . . .
C28 O8 C25 C26 179.3(2) . . . .
C23 C24 C25 O8 -177.5(3) . . . .
C23 C24 C25 C26 1.5(4) . . . .
O8 C25 C26 C27 177.8(2) . . . .
C24 C25 C26 C27 -1.3(4) . . . .
C25 C26 C27 C22 -0.2(4) . . . .
C23 C22 C27 C26 1.4(4) . . . .
N6 C22 C27 C26 -175.2(2) . . . .
C25 O8 C28 C29 169.1(2) . . . .
C30 O9 C29 C28 167.4(2) . . . .
O8 C28 C29 O9 -76.9(3) . . . .
C29 O9 C30 C31 -176.9(2) . . . .
C32 O10 C31 C30 -172.1(2) . . . .
O9 C30 C31 O10 61.7(3) . . . .
C31 O10 C32 C33 163.2(2) . . . .
C1 O11 C33 C32 171.1(2) . . . .
O10 C32 C33 O11 -62.1(3) . . . .
C66 O18 C34 C39 -149.0(2) . . . .
C66 O18 C34 C35 33.6(4) . . . .
O18 C34 C35 C36 178.3(2) . . . .
C39 C34 C35 C36 0.9(4) . . . .
C34 C35 C36 C37 -0.1(4) . . . .
C35 C36 C37 C38 -0.8(4) . . . .
C35 C36 C37 N7 176.1(2) . . . .
C40 N7 C37 C36 39.1(4) . . . .
C40 N7 C37 C38 -144.0(2) . . . .
C36 C37 C38 C39 0.9(4) . . . .
N7 C37 C38 C39 -176.2(2) . . . .
C37 C38 C39 C34 -0.1(4) . . . .
O18 C34 C39 C38 -178.4(2) . . . .
C35 C34 C39 C38 -0.8(4) . . . .
C41 N8 C40 O12 23.7(4) . . . .
C41 N8 C40 N7 -156.8(2) . . . .
C37 N7 C40 O12 -5.2(4) . . . .
C37 N7 C40 N8 175.3(2) . . . .
C40 N8 C41 C42 -66.1(3) . . . .
C40 N8 C41 C46 113.9(3) . . . .
C46 C41 C42 C43 -2.8(4) . . . .
N8 C41 C42 C43 177.2(2) . . . .
C41 C42 C43 C44 0.3(4) . . . .
C42 C43 C44 C45 1.8(4) . . . .
C43 C44 C45 C46 -1.4(4) . . . .
C42 C41 C46 C45 3.1(4) . . . .
N8 C41 C46 C45 -176.9(2) . . . .
C42 C41 C46 N9 -174.7(2) . . . .
N8 C41 C46 N9 5.4(4) . . . .
C44 C45 C46 C41 -1.0(4) . . . .
C44 C45 C46 N9 176.7(2) . . . .
C47 N9 C46 C41 -146.5(3) . . . .
C47 N9 C46 C45 35.8(4) . . . .
K2 O13 C47 N10 -87.8(3) . . . .
K2 O13 C47 N9 92.3(3) . . . .
C48 N10 C47 O13 1.0(4) . . . .
C48 N10 C47 N9 -179.1(2) . . . .
C46 N9 C47 O13 3.9(4) . . . .
C46 N9 C47 N10 -176.0(2) . . . .
C47 N10 C48 C49 -43.6(4) . . . .
C47 N10 C48 C53 138.8(2) . . . .
C53 C48 C49 C50 1.0(4) . . . .
N10 C48 C49 C50 -176.6(2) . . . .
C48 C49 C50 C51 0.8(4) . . . .
C49 C50 C51 C52 -1.0(4) . . . .
C50 C51 C52 C53 -0.6(4) . . . .
C51 C52 C53 C48 2.3(4) . . . .
C51 C52 C53 N11 -180.0(2) . . . .
C49 C48 C53 C52 -2.5(4) . . . .
N10 C48 C53 C52 175.1(2) . . . .
C49 C48 C53 N11 179.7(2) . . . .
N10 C48 C53 N11 -2.6(3) . . . .
C54 N11 C53 C52 50.4(4) . . . .
C54 N11 C53 C48 -132.0(3) . . . .
C53 N11 C54 O14 -15.2(4) . . . .
C53 N11 C54 N12 165.3(2) . . . .
C55 N12 C54 O14 -11.8(4) . . . .
C55 N12 C54 N11 167.7(2) . . . .
C54 N12 C55 C60 -154.2(3) . . . .
C54 N12 C55 C56 26.9(4) . . . .
C60 C55 C56 C57 1.5(4) . . . .
N12 C55 C56 C57 -179.6(2) . . . .
C55 C56 C57 C58 -1.0(4) . . . .
C61 O15 C58 C57 37.7(4) . . . .
C61 O15 C58 C59 -145.2(2) . . . .
C56 C57 C58 O15 176.5(2) . . . .
C56 C57 C58 C59 -0.5(4) . . . .
O15 C58 C59 C60 -175.9(2) . . . .
C57 C58 C59 C60 1.3(4) . . . .
C58 C59 C60 C55 -0.8(4) . . . .
C56 C55 C60 C59 -0.6(4) . . . .
N12 C55 C60 C59 -179.6(2) . . . .
C58 O15 C61 C62 80.7(3) . . . .
C63 O16 C62 C61 -70.9(3) . . . .
O15 C61 C62 O16 83.2(3) . . . .
C62 O16 C63 C64 -75.6(3) . . . .
C65 O17 C64 C63 153.3(2) . . . .
O16 C63 C64 O17 -65.2(3) . . . .
C64 O17 C65 C66 -87.5(3) . . . .
C34 O18 C66 C65 75.6(3) . . . .
O17 C65 C66 O18 73.1(3) . . . .
C78 O19 C67 C68 -179.3(2) . . . .
K1 O19 C67 C68 -56.2(3) . . . .
C69 O20 C68 C67 177.1(3) . . . .
K1 O20 C68 C67 -42.6(3) . . . .
O19 C67 C68 O20 65.4(3) . . . .
C68 O20 C69 C70 -179.5(3) . . . .
K1 O20 C69 C70 39.4(3) . . . .
C71 O21 C70 C69 -174.8(2) . . . .
K1 O21 C70 C69 58.4(3) . . . .
O20 C69 C70 O21 -65.2(3) . . . .
C70 O21 C71 C72 176.6(3) . . . .
K1 O21 C71 C72 -57.0(3) . . . .
C73 O22 C72 C71 -178.5(3) . . . .
K1 O22 C72 C71 -39.9(3) . . . .
O21 C71 C72 O22 64.4(3) . . . .
C72 O22 C73 C74 174.7(3) . . . .
K1 O22 C73 C74 36.2(4) . . . .
C75 O23 C74 C73 -174.7(3) . . . .
K1 O23 C74 C73 60.4(4) . . . .
O22 C73 C74 O23 -64.9(5) . . . .
C74 O23 C75 C76 -178.3(3) . . . .
K1 O23 C75 C76 -53.8(3) . . . .
C77 O24 C76 C75 171.8(3) . . . .
K1 O24 C76 C75 -43.4(3) . . . .
O23 C75 C76 O24 66.0(4) . . . .
C76 O24 C77 C78 173.3(2) . . . .
K1 O24 C77 C78 30.9(3) . . . .
C67 O19 C78 C77 -173.6(2) . . . .
K1 O19 C78 C77 61.6(2) . . . .
O24 C77 C78 O19 -62.0(3) . . . .
C90 O25 C79 C80 -178.1(3) . . . .
K2 O25 C79 C80 -43.2(3) . . . .
C81 O26 C80 C79 173.9(3) . . . .
K2 O26 C80 C79 -56.8(3) . . . .
O25 C79 C80 O26 67.3(3) . . . .
C80 O26 C81 C82 80.9(3) . . . .
K2 O26 C81 C82 -48.0(3) . . . .
C83 O27 C82 C81 165.3(3) . . . .
K2 O27 C82 C81 -43.4(3) . . . .
O26 C81 C82 O27 61.0(4) . . . .
C82 O27 C83 C84 170.4(3) . . . .
K2 O27 C83 C84 19.4(4) . . . .
C85 O28 C84 C83 -178.4(3) . . . .
K2 O28 C84 C83 71.5(3) . . . .
O27 C83 C84 O28 -65.0(4) . . . .
C84 O28 C85 C86 -177.1(3) . . . .
K2 O28 C85 C86 -68.2(3) . . . .
C87 O29 C86 C85 168.1(3) . . . .
K2 O29 C86 C85 -22.7(3) . . . .
O28 C85 C86 O29 63.3(3) . . . .
C86 O29 C87 C88 -158.4(3) . . . .
K2 O29 C87 C88 32.2(3) . . . .
C89 O30 C88 C87 -80.0(4) . . . .
K2 O30 C88 C87 55.3(3) . . . .
O29 C87 C88 O30 -57.6(4) . . . .
C88 O30 C89 C90 -179.7(3) . . . .
K2 O30 C89 C90 47.5(3) . . . .
C79 O25 C90 C89 -173.6(3) . . . .
K2 O25 C90 C89 49.9(3) . . . .
O30 C89 C90 O25 -64.8(4) . . . .
