#------------------------------------------------------------------------------
#$Date: 2016-05-31 14:40:48 +0300 (Tue, 31 May 2016) $
#$Revision: 183178 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/89/7118991.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_7118991
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            'C98 H128 K N16 O28 P'
_chemical_formula_weight         2048.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-26 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                99.668(4)
_cell_angle_beta                 100.824(4)
_cell_angle_gamma                105.587(4)
_cell_formula_units_Z            2
_cell_length_a                   14.990(4)
_cell_length_b                   16.270(4)
_cell_length_c                   25.088(6)
_cell_measurement_temperature    296(2)
_cell_volume                     5632(2)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0743
_diffrn_reflns_av_sigmaI/netI    0.2056
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40422
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.9663
_exptl_absorpt_correction_T_min  0.9597
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1282
_refine_ls_number_reflns         19655
_refine_ls_number_restraints     2162
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.2452
_refine_ls_R_factor_gt           0.1228
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+16.3457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2519
_refine_ls_wR_factor_ref         0.2780
_reflns_number_gt                5819
_reflns_number_total             19655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03144g2.cif
_cod_data_source_block           02
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7118991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C97 C 0.8715(7) 0.0728(7) 0.1001(5) 0.179(4) Uani 1 1 d GU . .
H97 H 0.8125 0.0616 0.0755 0.215 Uiso 1 1 calc R . .
N16 N 0.8957(9) 0.1101(7) 0.1583(6) 0.186(4) Uani 1 1 d GU . .
C94 C 0.9924(9) 0.1160(6) 0.1800(4) 0.178(4) Uani 1 1 d GU . .
H94 H 1.0264 0.1380 0.2171 0.214 Uiso 1 1 calc R . .
C93 C 1.0279(7) 0.0823(7) 0.1353(6) 0.176(4) Uani 1 1 d GU . .
H93 H 1.0892 0.0784 0.1379 0.211 Uiso 1 1 calc R . .
N15 N 0.9532(10) 0.0556(6) 0.0859(4) 0.186(4) Uani 1 1 d GU . .
C88 C 0.2690(7) 0.5449(6) 0.8838(5) 0.176(4) Uani 1 1 d GU . .
H88 H 0.2212 0.4947 0.8836 0.211 Uiso 1 1 calc R . .
N13 N 0.2581(7) 0.6089(8) 0.8531(4) 0.188(4) Uani 1 1 d GU . .
C89 C 0.3480(9) 0.6747(6) 0.8651(5) 0.198(4) Uani 1 1 d GU . .
H89 H 0.3611 0.7244 0.8506 0.238 Uiso 1 1 calc R . .
C87 C 0.4144(6) 0.6514(7) 0.9032(4) 0.179(4) Uani 1 1 d GU . .
H87 H 0.4786 0.6831 0.9180 0.215 Uiso 1 1 calc R . .
N14 N 0.3656(8) 0.5711(7) 0.9147(4) 0.143(3) Uani 1 1 d GU . .
C1 C 0.1834(7) 1.1303(7) 0.2889(4) 0.064(2) Uani 1 1 d U . .
C2 C 0.0497(7) 1.0161(7) 0.3008(4) 0.071(2) Uani 1 1 d U . .
C3 C 0.0271(8) 1.0537(8) 0.3458(5) 0.099(3) Uani 1 1 d U . .
H3 H 0.0752 1.0940 0.3747 0.119 Uiso 1 1 calc R . .
C4 C -0.0697(8) 1.0331(8) 0.3503(5) 0.104(3) Uani 1 1 d U . .
H4 H -0.0869 1.0616 0.3802 0.125 Uiso 1 1 calc R . .
C5 C -0.1324(8) 0.9718(8) 0.3100(5) 0.097(3) Uani 1 1 d U . .
H5 H -0.1948 0.9546 0.3138 0.117 Uiso 1 1 calc R . .
C6 C -0.1155(7) 0.9310(7) 0.2632(5) 0.085(2) Uani 1 1 d U . .
H6 H -0.1648 0.8899 0.2354 0.102 Uiso 1 1 calc R . .
C7 C -0.0180(7) 0.9538(6) 0.2581(4) 0.070(2) Uani 1 1 d U . .
C8 C -0.0417(8) 0.8843(6) 0.1556(4) 0.076(2) Uani 1 1 d U . .
C9 C -0.0114(7) 0.8295(6) 0.0657(5) 0.080(2) Uani 1 1 d U . .
C10 C -0.1057(8) 0.8121(7) 0.0313(5) 0.101(3) Uani 1 1 d U . .
H10 H -0.1549 0.8238 0.0457 0.121 Uiso 1 1 calc R . .
C11 C -0.1188(8) 0.7760(7) -0.0262(5) 0.105(3) Uani 1 1 d U . .
H11 H -0.1777 0.7688 -0.0497 0.126 Uiso 1 1 calc R . .
C12 C -0.0541(9) 0.7512(8) -0.0499(5) 0.100(3) Uani 1 1 d U . .
C13 C 0.0389(7) 0.7702(7) -0.0143(4) 0.090(2) Uani 1 1 d U . .
H13 H 0.0880 0.7574 -0.0284 0.107 Uiso 1 1 calc R . .
C14 C 0.0537(7) 0.8077(6) 0.0406(4) 0.083(2) Uani 1 1 d U . .
H14 H 0.1147 0.8193 0.0630 0.100 Uiso 1 1 calc R . .
C15 C -0.1435(9) 0.6939(8) -0.1407(5) 0.123(3) Uani 1 1 d U . .
H15A H -0.1535 0.7492 -0.1448 0.147 Uiso 1 1 calc R . .
H15B H -0.1946 0.6609 -0.1268 0.147 Uiso 1 1 calc R . .
C16 C -0.1391(10) 0.6418(8) -0.1960(5) 0.126(3) Uani 1 1 d U . .
H16A H -0.1311 0.5867 -0.1898 0.151 Uiso 1 1 calc R . .
H16B H -0.2011 0.6278 -0.2217 0.151 Uiso 1 1 calc R . .
C17 C -0.0975(11) 0.6278(10) -0.2802(6) 0.155(4) Uani 1 1 d U . .
H17A H -0.1619 0.6255 -0.2976 0.186 Uiso 1 1 calc R . .
H17B H -0.0974 0.5680 -0.2810 0.186 Uiso 1 1 calc R . .
C18 C -0.0328(12) 0.6653(11) -0.3141(6) 0.172(4) Uani 1 1 d U . .
H18A H -0.0134 0.7289 -0.3052 0.206 Uiso 1 1 calc R . .
H18B H -0.0613 0.6430 -0.3537 0.206 Uiso 1 1 calc R . .
C19 C 0.1842(12) 0.6088(11) -0.3228(7) 0.182(4) Uani 1 1 d U . .
H19A H 0.2030 0.5909 -0.3567 0.218 Uiso 1 1 calc R . .
H19B H 0.1689 0.5578 -0.3069 0.218 Uiso 1 1 calc R . .
C20 C 0.0996(13) 0.6306(12) -0.3379(7) 0.199(4) Uani 1 1 d U . .
H20A H 0.0577 0.5888 -0.3713 0.239 Uiso 1 1 calc R . .
H20B H 0.1146 0.6885 -0.3457 0.239 Uiso 1 1 calc R . .
C21 C 0.3379(12) 0.7280(10) -0.2972(6) 0.154(4) Uani 1 1 d U . .
H21A H 0.3126 0.7675 -0.3158 0.185 Uiso 1 1 calc R . .
H21B H 0.3601 0.6931 -0.3240 0.185 Uiso 1 1 calc R . .
C22 C 0.4188(9) 0.7797(8) -0.2519(5) 0.119(3) Uani 1 1 d U . .
H22A H 0.4638 0.8189 -0.2667 0.142 Uiso 1 1 calc R . .
H22B H 0.4504 0.7406 -0.2372 0.142 Uiso 1 1 calc R . .
C23 C 0.4738(8) 0.8837(7) -0.1655(4) 0.088(3) Uani 1 1 d U . .
H23A H 0.5193 0.9186 -0.1821 0.106 Uiso 1 1 calc R . .
H23B H 0.5043 0.8474 -0.1467 0.106 Uiso 1 1 calc R . .
C24 C 0.4449(7) 0.9425(6) -0.1245(4) 0.080(2) Uani 1 1 d U . .
H24A H 0.5010 0.9882 -0.1008 0.095 Uiso 1 1 calc R . .
H24B H 0.4032 0.9701 -0.1440 0.095 Uiso 1 1 calc R . .
C25 C 0.3714(7) 0.9385(6) -0.0485(4) 0.072(2) Uani 1 1 d U . .
C26 C 0.3799(7) 1.0252(6) -0.0383(4) 0.074(2) Uani 1 1 d U . .
H26 H 0.4061 1.0589 -0.0613 0.089 Uiso 1 1 calc R . .
C27 C 0.3510(6) 1.0645(6) 0.0050(4) 0.073(2) Uani 1 1 d U . .
H27 H 0.3548 1.1233 0.0094 0.088 Uiso 1 1 calc R . .
C28 C 0.3161(7) 1.0189(6) 0.0426(4) 0.071(2) Uani 1 1 d U . .
C29 C 0.3055(6) 0.9320(6) 0.0331(4) 0.073(2) Uani 1 1 d U . .
H29 H 0.2809 0.9002 0.0574 0.088 Uiso 1 1 calc R . .
C30 C 0.3312(6) 0.8872(6) -0.0134(4) 0.070(2) Uani 1 1 d U . .
H30 H 0.3219 0.8271 -0.0201 0.085 Uiso 1 1 calc R . .
C31 C 0.3129(7) 1.1375(7) 0.1158(4) 0.078(2) Uani 1 1 d U . .
C32 C 0.3294(7) 1.2307(7) 0.2084(4) 0.073(2) Uani 1 1 d U . .
C33 C 0.3780(7) 1.3134(7) 0.2018(5) 0.090(3) Uani 1 1 d U . .
H33 H 0.3893 1.3190 0.1672 0.108 Uiso 1 1 calc R . .
C34 C 0.4089(8) 1.3851(8) 0.2445(5) 0.101(3) Uani 1 1 d U . .
H34 H 0.4442 1.4381 0.2389 0.121 Uiso 1 1 calc R . .
C35 C 0.3907(8) 1.3826(7) 0.2937(5) 0.094(3) Uani 1 1 d U . .
H35 H 0.4125 1.4328 0.3224 0.113 Uiso 1 1 calc R . .
C36 C 0.3382(7) 1.3030(7) 0.3014(5) 0.089(3) Uani 1 1 d U . .
H36 H 0.3198 1.3004 0.3346 0.106 Uiso 1 1 calc R . .
C37 C 0.3130(6) 1.2267(6) 0.2593(4) 0.069(2) Uani 1 1 d U . .
C38 C 0.3514(5) 0.9041(5) 0.3733(3) 0.0421(17) Uani 1 1 d U . .
C39 C 0.5025(5) 1.0130(5) 0.3741(3) 0.0467(17) Uani 1 1 d U . .
C40 C 0.5378(6) 1.0433(5) 0.4315(3) 0.055(2) Uani 1 1 d U . .
H40 H 0.4979 1.0324 0.4555 0.067 Uiso 1 1 calc R . .
C41 C 0.6351(6) 1.0908(6) 0.4524(4) 0.068(2) Uani 1 1 d U . .
H41 H 0.6593 1.1128 0.4907 0.082 Uiso 1 1 calc R . .
C42 C 0.6957(7) 1.1057(6) 0.4173(4) 0.071(2) Uani 1 1 d U . .
H42 H 0.7604 1.1360 0.4317 0.085 Uiso 1 1 calc R . .
C43 C 0.6575(6) 1.0738(5) 0.3594(4) 0.062(2) Uani 1 1 d U . .
H43 H 0.6974 1.0836 0.3353 0.074 Uiso 1 1 calc R . .
C44 C 0.5609(5) 1.0280(5) 0.3378(3) 0.0470(17) Uani 1 1 d U . .
C45 C 0.5628(6) 0.9477(5) 0.2468(3) 0.0496(19) Uani 1 1 d U . .
C46 C 0.5250(6) 0.8481(5) 0.1541(3) 0.0490(18) Uani 1 1 d U . .
C47 C 0.6177(6) 0.8466(6) 0.1527(4) 0.064(2) Uani 1 1 d U . .
H47 H 0.6688 0.8818 0.1819 0.077 Uiso 1 1 calc R . .
C48 C 0.6352(7) 0.7933(6) 0.1083(4) 0.066(2) Uani 1 1 d U . .
H48 H 0.6969 0.7916 0.1090 0.079 Uiso 1 1 calc R . .
C49 C 0.5620(8) 0.7441(7) 0.0642(4) 0.077(2) Uani 1 1 d U . .
C50 C 0.4678(7) 0.7477(6) 0.0633(4) 0.083(2) Uani 1 1 d U . .
H50 H 0.4171 0.7164 0.0328 0.100 Uiso 1 1 calc R . .
C51 C 0.4536(6) 0.7989(6) 0.1090(4) 0.067(2) Uani 1 1 d U . .
H51 H 0.3917 0.7996 0.1089 0.081 Uiso 1 1 calc R . .
C52 C 0.6606(9) 0.6770(9) 0.0225(5) 0.128(3) Uani 1 1 d U . .
H52A H 0.6695 0.6435 0.0505 0.153 Uiso 1 1 calc R . .
H52B H 0.7111 0.7327 0.0343 0.153 Uiso 1 1 calc R . .
C53 C 0.6654(11) 0.6255(10) -0.0350(6) 0.157(4) Uani 1 1 d U . .
H53A H 0.6610 0.6625 -0.0613 0.189 Uiso 1 1 calc R . .
H53B H 0.7281 0.6176 -0.0304 0.189 Uiso 1 1 calc R . .
C54 C 0.6328(10) 0.5050(9) -0.1024(6) 0.147(4) Uani 1 1 d U . .
H54A H 0.6613 0.5460 -0.1230 0.176 Uiso 1 1 calc R . .
H54B H 0.6814 0.4807 -0.0866 0.176 Uiso 1 1 calc R . .
C55 C 0.5631(10) 0.4413(9) -0.1373(6) 0.129(3) Uani 1 1 d U . .
H55A H 0.5388 0.3984 -0.1168 0.155 Uiso 1 1 calc R . .
H55B H 0.5901 0.4131 -0.1646 0.155 Uiso 1 1 calc R . .
C56 C 0.3494(10) 0.4180(10) -0.2334(6) 0.147(3) Uani 1 1 d U . .
H56A H 0.3270 0.3909 -0.2730 0.176 Uiso 1 1 calc R . .
H56B H 0.3738 0.4810 -0.2289 0.176 Uiso 1 1 calc R . .
C57 C 0.4207(10) 0.3870(10) -0.2091(6) 0.150(4) Uani 1 1 d U . .
H57A H 0.4528 0.3672 -0.2365 0.180 Uiso 1 1 calc R . .
H57B H 0.3941 0.3384 -0.1931 0.180 Uiso 1 1 calc R . .
C58 C 0.2095(8) 0.3153(7) -0.2103(5) 0.099(3) Uani 1 1 d U . .
H58A H 0.2378 0.2865 -0.1840 0.119 Uiso 1 1 calc R . .
H58B H 0.1954 0.2788 -0.2475 0.119 Uiso 1 1 calc R . .
C59 C 0.1210(7) 0.3264(6) -0.1978(4) 0.073(2) Uani 1 1 d U . .
H59A H 0.0992 0.3648 -0.2192 0.088 Uiso 1 1 calc R . .
H59B H 0.0714 0.2701 -0.2079 0.088 Uiso 1 1 calc R . .
C60 C 0.0530(6) 0.3681(6) -0.1236(3) 0.062(2) Uani 1 1 d U . .
H60A H 0.0056 0.3105 -0.1354 0.075 Uiso 1 1 calc R . .
H60B H 0.0277 0.4080 -0.1418 0.075 Uiso 1 1 calc R . .
C61 C 0.0760(6) 0.4001(5) -0.0609(3) 0.059(2) Uani 1 1 d U . .
H61A H 0.0173 0.3911 -0.0486 0.070 Uiso 1 1 calc R . .
H61B H 0.1128 0.3669 -0.0432 0.070 Uiso 1 1 calc R . .
C62 C 0.1435(5) 0.5316(6) 0.0098(4) 0.0536(18) Uani 1 1 d U . .
C63 C 0.1881(5) 0.6214(6) 0.0234(4) 0.063(2) Uani 1 1 d U . .
H63 H 0.2071 0.6503 -0.0035 0.075 Uiso 1 1 calc R . .
C64 C 0.2039(5) 0.6682(6) 0.0787(3) 0.062(2) Uani 1 1 d U . .
H64 H 0.2334 0.7286 0.0877 0.075 Uiso 1 1 calc R . .
C65 C 0.1772(5) 0.6279(6) 0.1202(3) 0.0515(18) Uani 1 1 d U . .
C66 C 0.1339(6) 0.5386(5) 0.1050(3) 0.057(2) Uani 1 1 d U . .
H66 H 0.1159 0.5088 0.1318 0.068 Uiso 1 1 calc R . .
C67 C 0.1166(6) 0.4918(6) 0.0503(3) 0.058(2) Uani 1 1 d U . .
H67 H 0.0858 0.4317 0.0413 0.069 Uiso 1 1 calc R . .
C68 C 0.1567(6) 0.6554(6) 0.2160(3) 0.0522(19) Uani 1 1 d U . .
C69 C 0.1468(6) 0.7237(5) 0.3104(3) 0.0526(18) Uani 1 1 d U . .
C70 C 0.0845(6) 0.6482(6) 0.3195(4) 0.067(2) Uani 1 1 d U . .
H70 H 0.0511 0.6002 0.2901 0.080 Uiso 1 1 calc R . .
C71 C 0.0739(7) 0.6469(7) 0.3739(4) 0.078(2) Uani 1 1 d U . .
H71 H 0.0359 0.5966 0.3811 0.094 Uiso 1 1 calc R . .
C72 C 0.1192(7) 0.7190(7) 0.4157(4) 0.078(2) Uani 1 1 d U . .
H72 H 0.1097 0.7182 0.4512 0.094 Uiso 1 1 calc R . .
C73 C 0.1787(6) 0.7930(6) 0.4073(3) 0.067(2) Uani 1 1 d U . .
H73 H 0.2085 0.8420 0.4367 0.081 Uiso 1 1 calc R . .
C74 C 0.1946(6) 0.7946(6) 0.3537(3) 0.0501(18) Uani 1 1 d U . .
C75 C 0.3913(10) 0.6784(9) 0.5471(5) 0.129(3) Uani 1 1 d U . .
H75A H 0.3614 0.6325 0.5642 0.155 Uiso 1 1 calc R . .
H75B H 0.3575 0.7214 0.5487 0.155 Uiso 1 1 calc R . .
C76 C 0.4900(10) 0.7192(9) 0.5767(5) 0.130(3) Uani 1 1 d U . .
H76A H 0.4920 0.7435 0.6152 0.156 Uiso 1 1 calc R . .
H76B H 0.5209 0.6739 0.5769 0.156 Uiso 1 1 calc R . .
C77 C 0.6325(9) 0.8257(9) 0.5866(5) 0.125(3) Uani 1 1 d U . .
H77A H 0.6653 0.7823 0.5905 0.150 Uiso 1 1 calc R . .
H77B H 0.6307 0.8535 0.6236 0.150 Uiso 1 1 calc R . .
C78 C 0.6872(9) 0.8936(8) 0.5609(5) 0.120(3) Uani 1 1 d U . .
H78A H 0.6566 0.9389 0.5589 0.144 Uiso 1 1 calc R . .
H78B H 0.7516 0.9208 0.5841 0.144 Uiso 1 1 calc R . .
C79 C 0.7331(10) 0.9151(9) 0.4860(6) 0.129(3) Uani 1 1 d U . .
H79A H 0.7989 0.9421 0.5072 0.155 Uiso 1 1 calc R . .
H79B H 0.7021 0.9603 0.4861 0.155 Uiso 1 1 calc R . .
C80 C 0.7304(10) 0.8742(9) 0.4265(6) 0.132(3) Uani 1 1 d U . .
H80A H 0.7692 0.9170 0.4107 0.158 Uiso 1 1 calc R . .
H80B H 0.7556 0.8251 0.4258 0.158 Uiso 1 1 calc R . .
C81 C 0.6319(8) 0.8085(8) 0.3413(5) 0.108(3) Uani 1 1 d U . .
H81A H 0.6550 0.7580 0.3389 0.130 Uiso 1 1 calc R . .
H81B H 0.6689 0.8501 0.3240 0.130 Uiso 1 1 calc R . .
C82 C 0.5282(8) 0.7807(8) 0.3121(5) 0.106(3) Uani 1 1 d U . .
H82A H 0.5034 0.8291 0.3216 0.127 Uiso 1 1 calc R . .
H82B H 0.5221 0.7686 0.2722 0.127 Uiso 1 1 calc R . .
C83 C 0.3735(8) 0.6798(8) 0.2995(4) 0.096(3) Uani 1 1 d U . .
C84 C 0.3316(9) 0.6078(8) 0.3233(5) 0.107(3) Uani 1 1 d U . .
H84A H 0.2655 0.5799 0.3028 0.128 Uiso 1 1 calc R . .
H84B H 0.3650 0.5646 0.3186 0.128 Uiso 1 1 calc R . .
C85 C 0.2894(9) 0.5613(8) 0.4020(5) 0.120(3) Uani 1 1 d U . .
H85A H 0.2230 0.5336 0.3821 0.145 Uiso 1 1 calc R . .
H85B H 0.3221 0.5173 0.4006 0.145 Uiso 1 1 calc R . .
C86 C 0.2971(9) 0.6028(8) 0.4594(5) 0.122(3) Uani 1 1 d U . .
H86A H 0.2632 0.6458 0.4588 0.146 Uiso 1 1 calc R . .
H86B H 0.2641 0.5584 0.4764 0.146 Uiso 1 1 calc R . .
C90 C 0.1624(14) 0.5894(13) 0.8105(8) 0.221(5) Uani 1 1 d U . .
H90A H 0.1392 0.5291 0.7892 0.266 Uiso 1 1 calc R . .
H90B H 0.1666 0.6287 0.7853 0.266 Uiso 1 1 calc R . .
C91 C 0.0943(14) 0.6091(13) 0.8547(8) 0.240(7) Uani 1 1 d U . .
H91A H 0.0919 0.5691 0.8789 0.360 Uiso 1 1 calc R . .
H91B H 0.0309 0.6011 0.8337 0.360 Uiso 1 1 calc R . .
H91C H 0.1216 0.6682 0.8766 0.360 Uiso 1 1 calc R . .
C113 C 0.4002(13) 0.5195(12) 0.9482(7) 0.215(6) Uani 1 1 d U . .
H92A H 0.4515 0.5568 0.9789 0.322 Uiso 1 1 calc R . .
H92B H 0.4230 0.4792 0.9263 0.322 Uiso 1 1 calc R . .
H92C H 0.3496 0.4874 0.9622 0.322 Uiso 1 1 calc R . .
C95 C 0.8424(14) 0.1280(14) 0.1843(8) 0.219(5) Uani 1 1 d U . .
H95A H 0.7806 0.0884 0.1626 0.262 Uiso 1 1 calc R . .
H95B H 0.8423 0.1854 0.1784 0.262 Uiso 1 1 calc R . .
C96 C 0.8342(13) 0.1335(12) 0.2403(8) 0.211(6) Uani 1 1 d U . .
H96A H 0.7854 0.0825 0.2420 0.317 Uiso 1 1 calc R . .
H96B H 0.8176 0.1851 0.2530 0.317 Uiso 1 1 calc R . .
H96C H 0.8940 0.1364 0.2637 0.317 Uiso 1 1 calc R . .
C98 C 0.9570(15) 0.0085(13) 0.0289(8) 0.224(6) Uani 1 1 d U . .
K1 K 0.48458(15) 0.77279(14) 0.44270(8) 0.0693(6) Uani 1 1 d U . .
N1 N 0.0150(6) 0.8681(5) 0.1225(3) 0.077(2) Uani 1 1 d U . .
H1 H 0.0750 0.8834 0.1382 0.093 Uiso 1 1 calc R . .
N2 N 0.0087(5) 0.9147(4) 0.2126(3) 0.0700(18) Uani 1 1 d U . .
H2 H 0.0644 0.9080 0.2201 0.084 Uiso 1 1 calc R . .
N3 N 0.1462(5) 1.0470(5) 0.2947(3) 0.0625(18) Uani 1 1 d U . .
H3A H 0.1807 1.0124 0.2947 0.075 Uiso 1 1 calc R . .
N4 N 0.2645(5) 1.1452(4) 0.2709(3) 0.0590(17) Uani 1 1 d U . .
H4A H 0.2888 1.1030 0.2662 0.071 Uiso 1 1 calc R . .
N5 N 0.2987(5) 1.1535(5) 0.1677(3) 0.0752(19) Uani 1 1 d U . .
H5A H 0.2654 1.1086 0.1769 0.090 Uiso 1 1 calc R . .
N6 N 0.2881(5) 1.0534(5) 0.0883(3) 0.0754(19) Uani 1 1 d U . .
H6A H 0.2498 1.0162 0.1009 0.090 Uiso 1 1 calc R . .
N7 N 0.2582(4) 0.8689(4) 0.3448(2) 0.0454(15) Uani 1 1 d U . .
H7 H 0.2368 0.8937 0.3198 0.054 Uiso 1 1 calc R . .
N8 N 0.4016(4) 0.9672(4) 0.3529(2) 0.0431(15) Uani 1 1 d U . .
H8 H 0.3715 0.9815 0.3250 0.052 Uiso 1 1 calc R . .
N9 N 0.5220(4) 0.9919(4) 0.2799(2) 0.0466(15) Uani 1 1 d U . .
H9 H 0.4688 0.9986 0.2650 0.056 Uiso 1 1 calc R . .
N10 N 0.5020(4) 0.8985(4) 0.1967(2) 0.0474(15) Uani 1 1 d U . .
H10I H 0.4438 0.8990 0.1912 0.057 Uiso 1 1 calc R . .
N11 N 0.1931(4) 0.6822(4) 0.1724(3) 0.0498(16) Uani 1 1 d U . .
H11A H 0.2278 0.7359 0.1782 0.060 Uiso 1 1 calc R . .
N12 N 0.1614(4) 0.7244(4) 0.2560(3) 0.0534(16) Uani 1 1 d U . .
H12 H 0.1748 0.7747 0.2477 0.064 Uiso 1 1 calc R . .
O1 O -0.1279(4) 0.8737(4) 0.1416(3) 0.087(2) Uani 1 1 d U . .
O2 O 0.1449(4) 1.1864(4) 0.2982(3) 0.085(2) Uani 1 1 d U . .
O3 O 0.3482(5) 1.2001(4) 0.0941(3) 0.0855(19) Uani 1 1 d U . .
O4 O 0.3966(4) 0.8920(4) -0.0916(3) 0.0771(17) Uani 1 1 d U . .
O5 O 0.3964(6) 0.8322(5) -0.2058(3) 0.098(2) Uani 1 1 d U . .
O6 O 0.2692(8) 0.6760(7) -0.2830(4) 0.154(3) Uani 1 1 d U . .
O7 O 0.0534(8) 0.6293(7) -0.2935(4) 0.175(3) Uani 1 1 d U . .
O8 O -0.0732(7) 0.6758(6) -0.2221(4) 0.145(3) Uani 1 1 d U . .
O9 O -0.0572(5) 0.7074(5) -0.1062(3) 0.114(2) Uani 1 1 d U . .
O10 O 0.3863(3) 0.8791(3) 0.41410(19) 0.0521(13) Uani 1 1 d U . .
O11 O 0.6473(4) 0.9501(4) 0.2593(2) 0.0654(16) Uani 1 1 d U . .
O12 O 0.5714(5) 0.6913(5) 0.0174(3) 0.102(2) Uani 1 1 d U . .
O13 O 0.6060(7) 0.5540(6) -0.0560(4) 0.130(3) Uani 1 1 d U . .
O14 O 0.4871(6) 0.4602(5) -0.1658(3) 0.114(2) Uani 1 1 d U . .
O15 O 0.2734(6) 0.3969(6) -0.2068(3) 0.128(2) Uani 1 1 d U . .
O16 O 0.1394(4) 0.3643(4) -0.1381(2) 0.0663(15) Uani 1 1 d U . .
O17 O 0.1291(4) 0.4905(4) -0.0454(2) 0.0560(14) Uani 1 1 d U . .
O18 O 0.1269(4) 0.5796(4) 0.2190(2) 0.0601(16) Uani 1 1 d U . .
O19 O 0.3870(6) 0.6436(6) 0.4931(4) 0.123(2) Uani 1 1 d U . .
O20 O 0.5443(7) 0.7863(6) 0.5561(3) 0.125(2) Uani 1 1 d U . .
O21 O 0.6904(6) 0.8565(6) 0.5089(4) 0.119(2) Uani 1 1 d U . .
O22 O 0.6412(6) 0.8473(5) 0.3973(4) 0.114(2) Uani 1 1 d U . .
O23 O 0.4750(6) 0.7100(5) 0.3248(3) 0.1052(19) Uani 1 1 d U . .
O24 O 0.3348(6) 0.6324(5) 0.3776(4) 0.121(2) Uani 1 1 d U . .
O25 O 0.1902(3) 0.8937(3) 0.23983(19) 0.0466(13) Uani 1 1 d U . .
O26 O 0.3424(3) 1.0090(3) 0.2475(2) 0.0504(14) Uani 1 1 d U . .
O27 O 0.3047(4) 0.8573(3) 0.1841(2) 0.0578(14) Uani 1 1 d U . .
O28 O 0.2110(3) 0.9624(4) 0.1596(2) 0.0658(17) Uani 1 1 d U . .
P1 P 0.26247(15) 0.92919(16) 0.20659(9) 0.0527(6) Uani 1 1 d U . .
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'
P P 0.1023 0.0942 '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'
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
N16 C97 N15 108.0 . .
N16 C97 H97 126.0 . .
N15 C97 H97 126.0 . .
C95 N16 C97 125.5(17) . .
C95 N16 C94 126.4(17) . .
C97 N16 C94 108.0 . .
C93 C94 N16 108.0 . .
C93 C94 H94 126.0 . .
N16 C94 H94 126.0 . .
C94 C93 N15 108.0 . .
C94 C93 H93 126.0 . .
N15 C93 H93 126.0 . .
C97 N15 C93 108.0 . .
C97 N15 C98 125.9(14) . .
C93 N15 C98 125.8(14) . .
N13 C88 N14 108.0 . .
N13 C88 H88 126.0 . .
N14 C88 H88 126.0 . .
C88 N13 C89 108.0 . .
C88 N13 C90 117.8(12) . .
C89 N13 C90 133.7(12) . .
C87 C89 N13 108.0 . .
C87 C89 H89 126.0 . .
N13 C89 H89 126.0 . .
C89 C87 N14 108.0 . .
C89 C87 H87 126.0 . .
N14 C87 H87 126.0 . .
C113 N14 C87 130.1(12) . .
C113 N14 C88 121.9(12) . .
C87 N14 C88 108.0 . .
O2 C1 N4 122.8(9) . .
O2 C1 N3 122.1(9) . .
N4 C1 N3 115.1(9) . .
C3 C2 C7 121.6(10) . .
C3 C2 N3 119.3(10) . .
C7 C2 N3 118.9(9) . .
C2 C3 C4 121.2(11) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 116.0(12) . .
C5 C4 H4 122.0 . .
C3 C4 H4 122.0 . .
C4 C5 C6 126.3(12) . .
C4 C5 H5 116.9 . .
C6 C5 H5 116.9 . .
C5 C6 C7 117.4(11) . .
C5 C6 H6 121.3 . .
C7 C6 H6 121.3 . .
C2 C7 N2 119.9(9) . .
C2 C7 C6 117.3(10) . .
N2 C7 C6 122.8(10) . .
O1 C8 N1 127.3(10) . .
O1 C8 N2 120.6(11) . .
N1 C8 N2 112.0(9) . .
C14 C9 N1 119.5(9) . .
C14 C9 C10 117.1(11) . .
N1 C9 C10 123.3(11) . .
C11 C10 C9 115.7(11) . .
C11 C10 H10 122.1 . .
C9 C10 H10 122.1 . .
C12 C11 C10 126.0(11) . .
C12 C11 H11 117.0 . .
C10 C11 H11 117.0 . .
C11 C12 C13 116.4(12) . .
C11 C12 O9 133.5(11) . .
C13 C12 O9 110.1(11) . .
C14 C13 C12 118.2(12) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
C9 C14 C13 126.3(11) . .
C9 C14 H14 116.8 . .
C13 C14 H14 116.8 . .
O9 C15 C16 104.5(11) . .
O9 C15 H15A 110.9 . .
C16 C15 H15A 110.9 . .
O9 C15 H15B 110.9 . .
C16 C15 H15B 110.9 . .
H15A C15 H15B 108.9 . .
O8 C16 C15 120.1(12) . .
O8 C16 H16A 107.3 . .
C15 C16 H16A 107.3 . .
O8 C16 H16B 107.3 . .
C15 C16 H16B 107.3 . .
H16A C16 H16B 106.9 . .
O8 C17 C18 115.1(13) . .
O8 C17 H17A 108.5 . .
C18 C17 H17A 108.5 . .
O8 C17 H17B 108.5 . .
C18 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
C17 C18 O7 99.1(13) . .
C17 C18 H18A 111.9 . .
O7 C18 H18A 111.9 . .
C17 C18 H18B 111.9 . .
O7 C18 H18B 111.9 . .
H18A C18 H18B 109.6 . .
C20 C19 O6 118.9(15) . .
C20 C19 H19A 107.6 . .
O6 C19 H19A 107.6 . .
C20 C19 H19B 107.6 . .
O6 C19 H19B 107.6 . .
H19A C19 H19B 107.0 . .
C19 C20 O7 109.1(17) . .
C19 C20 H20A 109.9 . .
O7 C20 H20A 109.9 . .
C19 C20 H20B 109.9 . .
O7 C20 H20B 109.9 . .
H20A C20 H20B 108.3 . .
O6 C21 C22 115.3(13) . .
O6 C21 H21A 108.5 . .
C22 C21 H21A 108.5 . .
O6 C21 H21B 108.5 . .
C22 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
C21 C22 O5 115.3(11) . .
C21 C22 H22A 108.4 . .
O5 C22 H22A 108.4 . .
C21 C22 H22B 108.4 . .
O5 C22 H22B 108.4 . .
H22A C22 H22B 107.5 . .
O5 C23 C24 110.1(9) . .
O5 C23 H23A 109.6 . .
C24 C23 H23A 109.6 . .
O5 C23 H23B 109.6 . .
C24 C23 H23B 109.6 . .
H23A C23 H23B 108.2 . .
O4 C24 C23 108.9(8) . .
O4 C24 H24A 109.9 . .
C23 C24 H24A 109.9 . .
O4 C24 H24B 109.9 . .
C23 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
C26 C25 O4 126.6(8) . .
C26 C25 C30 119.1(10) . .
O4 C25 C30 114.3(9) . .
C25 C26 C27 121.8(9) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C26 C27 C28 121.8(9) . .
C26 C27 H27 119.1 . .
C28 C27 H27 119.1 . .
C29 C28 N6 116.2(8) . .
C29 C28 C27 117.8(10) . .
N6 C28 C27 126.0(9) . .
C28 C29 C30 122.2(9) . .
C28 C29 H29 118.9 . .
C30 C29 H29 118.9 . .
C25 C30 C29 117.2(9) . .
C25 C30 H30 121.4 . .
C29 C30 H30 121.4 . .
O3 C31 N6 121.7(9) . .
O3 C31 N5 120.9(10) . .
N6 C31 N5 117.3(9) . .
C37 C32 N5 117.9(9) . .
C37 C32 C33 116.7(10) . .
N5 C32 C33 125.4(9) . .
C34 C33 C32 121.6(11) . .
C34 C33 H33 119.2 . .
C32 C33 H33 119.2 . .
C35 C34 C33 122.3(11) . .
C35 C34 H34 118.9 . .
C33 C34 H34 118.9 . .
C34 C35 C36 118.2(12) . .
C34 C35 H35 120.9 . .
C36 C35 H35 120.9 . .
C35 C36 C37 120.1(10) . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C32 C37 C36 120.7(9) . .
C32 C37 N4 121.4(9) . .
C36 C37 N4 117.8(9) . .
O10 C38 N8 123.5(7) . .
O10 C38 N7 122.8(7) . .
N8 C38 N7 113.7(7) . .
C44 C39 C40 121.7(7) . .
C44 C39 N8 120.4(7) . .
C40 C39 N8 117.9(7) . .
C39 C40 C41 118.3(8) . .
C39 C40 H40 120.8 . .
C41 C40 H40 120.8 . .
C42 C41 C40 121.4(8) . .
C42 C41 H41 119.3 . .
C40 C41 H41 119.3 . .
C41 C42 C43 118.6(8) . .
C41 C42 H42 120.7 . .
C43 C42 H42 120.7 . .
C44 C43 C42 120.8(8) . .
C44 C43 H43 119.6 . .
C42 C43 H43 119.6 . .
C39 C44 C43 119.1(8) . .
C39 C44 N9 119.1(7) . .
C43 C44 N9 121.7(7) . .
O11 C45 N9 124.0(8) . .
O11 C45 N10 121.8(8) . .
N9 C45 N10 114.2(7) . .
C51 C46 N10 118.2(8) . .
C51 C46 C47 116.7(8) . .
N10 C46 C47 125.0(8) . .
C46 C47 C48 121.7(9) . .
C46 C47 H47 119.1 . .
C48 C47 H47 119.1 . .
C49 C48 C47 120.0(9) . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C48 C49 O12 124.9(10) . .
C48 C49 C50 119.5(10) . .
O12 C49 C50 115.5(9) . .
C51 C50 C49 118.3(9) . .
C51 C50 H50 120.8 . .
C49 C50 H50 120.8 . .
C46 C51 C50 123.7(9) . .
C46 C51 H51 118.2 . .
C50 C51 H51 118.2 . .
O12 C52 C53 109.5(10) . .
O12 C52 H52A 109.8 . .
C53 C52 H52A 109.8 . .
O12 C52 H52B 109.8 . .
C53 C52 H52B 109.8 . .
H52A C52 H52B 108.2 . .
O13 C53 C52 118.2(15) . .
O13 C53 H53A 107.8 . .
C52 C53 H53A 107.8 . .
O13 C53 H53B 107.8 . .
C52 C53 H53B 107.8 . .
H53A C53 H53B 107.1 . .
C55 C54 O13 115.6(13) . .
C55 C54 H54A 108.4 . .
O13 C54 H54A 108.4 . .
C55 C54 H54B 108.4 . .
O13 C54 H54B 108.4 . .
H54A C54 H54B 107.5 . .
C54 C55 O14 118.9(13) . .
C54 C55 H55A 107.6 . .
O14 C55 H55A 107.6 . .
C54 C55 H55B 107.6 . .
O14 C55 H55B 107.6 . .
H55A C55 H55B 107.0 . .
C57 C56 O15 107.9(13) . .
C57 C56 H56A 110.1 . .
O15 C56 H56A 110.1 . .
C57 C56 H56B 110.1 . .
O15 C56 H56B 110.1 . .
H56A C56 H56B 108.4 . .
C56 C57 O14 106.1(12) . .
C56 C57 H57A 110.5 . .
O14 C57 H57A 110.5 . .
C56 C57 H57B 110.5 . .
O14 C57 H57B 110.5 . .
H57A C57 H57B 108.7 . .
O15 C58 C59 109.5(9) . .
O15 C58 H58A 109.8 . .
C59 C58 H58A 109.8 . .
O15 C58 H58B 109.8 . .
C59 C58 H58B 109.8 . .
H58A C58 H58B 108.2 . .
O16 C59 C58 109.0(8) . .
O16 C59 H59A 109.9 . .
C58 C59 H59A 109.9 . .
O16 C59 H59B 109.9 . .
C58 C59 H59B 109.9 . .
H59A C59 H59B 108.3 . .
O16 C60 C61 107.4(7) . .
O16 C60 H60A 110.2 . .
C61 C60 H60A 110.2 . .
O16 C60 H60B 110.2 . .
C61 C60 H60B 110.2 . .
H60A C60 H60B 108.5 . .
O17 C61 C60 109.7(7) . .
O17 C61 H61A 109.7 . .
C60 C61 H61A 109.7 . .
O17 C61 H61B 109.7 . .
C60 C61 H61B 109.7 . .
H61A C61 H61B 108.2 . .
C67 C62 O17 125.7(8) . .
C67 C62 C63 118.8(8) . .
O17 C62 C63 115.4(8) . .
C62 C63 C64 118.8(8) . .
C62 C63 H63 120.6 . .
C64 C63 H63 120.6 . .
C65 C64 C63 122.6(8) . .
C65 C64 H64 118.7 . .
C63 C64 H64 118.7 . .
C66 C65 C64 116.6(8) . .
C66 C65 N11 126.5(8) . .
C64 C65 N11 116.8(8) . .
C65 C66 C67 121.3(8) . .
C65 C66 H66 119.4 . .
C67 C66 H66 119.4 . .
C62 C67 C66 121.8(8) . .
C62 C67 H67 119.1 . .
C66 C67 H67 119.1 . .
O18 C68 N12 123.4(8) . .
O18 C68 N11 124.8(8) . .
N12 C68 N11 111.8(7) . .
C74 C69 C70 120.3(8) . .
C74 C69 N12 120.3(7) . .
C70 C69 N12 119.4(8) . .
C71 C70 C69 118.9(9) . .
C71 C70 H70 120.6 . .
C69 C70 H70 120.6 . .
C72 C71 C70 119.7(9) . .
C72 C71 H71 120.1 . .
C70 C71 H71 120.1 . .
C71 C72 C73 121.9(9) . .
C71 C72 H72 119.0 . .
C73 C72 H72 119.0 . .
C72 C73 C74 119.5(9) . .
C72 C73 H73 120.3 . .
C74 C73 H73 120.3 . .
C69 C74 N7 120.2(7) . .
C69 C74 C73 119.5(8) . .
N7 C74 C73 120.2(8) . .
O19 C75 C76 109.0(12) . .
O19 C75 H75A 109.9 . .
C76 C75 H75A 109.9 . .
O19 C75 H75B 109.9 . .
C76 C75 H75B 109.9 . .
H75A C75 H75B 108.3 . .
O20 C76 C75 116.8(11) . .
O20 C76 H76A 108.1 . .
C75 C76 H76A 108.1 . .
O20 C76 H76B 108.1 . .
C75 C76 H76B 108.1 . .
H76A C76 H76B 107.3 . .
O20 C77 C78 111.7(11) . .
O20 C77 H77A 109.3 . .
C78 C77 H77A 109.3 . .
O20 C77 H77B 109.3 . .
C78 C77 H77B 109.3 . .
H77A C77 H77B 107.9 . .
O21 C78 C77 110.5(11) . .
O21 C78 H78A 109.5 . .
C77 C78 H78A 109.5 . .
O21 C78 H78B 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 108.1 . .
O21 C79 C80 110.2(12) . .
O21 C79 H79A 109.6 . .
C80 C79 H79A 109.6 . .
O21 C79 H79B 109.6 . .
C80 C79 H79B 109.6 . .
H79A C79 H79B 108.1 . .
O22 C80 C79 108.2(12) . .
O22 C80 H80A 110.1 . .
C79 C80 H80A 110.1 . .
O22 C80 H80B 110.1 . .
C79 C80 H80B 110.1 . .
H80A C80 H80B 108.4 . .
O22 C81 C82 107.6(10) . .
O22 C81 H81A 110.2 . .
C82 C81 H81A 110.2 . .
O22 C81 H81B 110.2 . .
C82 C81 H81B 110.2 . .
H81A C81 H81B 108.5 . .
O23 C82 C81 114.0(10) . .
O23 C82 K1 55.1(5) . .
C81 C82 K1 86.1(7) . .
O23 C82 H82A 108.7 . .
C81 C82 H82A 108.7 . .
K1 C82 H82A 74.9 . .
O23 C82 H82B 108.7 . .
C81 C82 H82B 108.8 . .
K1 C82 H82B 162.4 . .
H82A C82 H82B 107.6 . .
O23 C83 C84 106.9(9) . .
O24 C84 C83 113.6(10) . .
O24 C84 H84A 108.8 . .
C83 C84 H84A 108.8 . .
O24 C84 H84B 108.8 . .
C83 C84 H84B 108.8 . .
H84A C84 H84B 107.7 . .
C86 C85 O24 105.3(10) . .
C86 C85 H85A 110.7 . .
O24 C85 H85A 110.7 . .
C86 C85 H85B 110.7 . .
O24 C85 H85B 110.7 . .
H85A C85 H85B 108.8 . .
O19 C86 C85 117.4(12) . .
O19 C86 K1 50.2(6) . .
C85 C86 K1 85.7(7) . .
O19 C86 H86A 107.9 . .
C85 C86 H86A 107.9 . .
K1 C86 H86A 83.5 . .
O19 C86 H86B 107.9 . .
C85 C86 H86B 107.9 . .
K1 C86 H86B 158.2 . .
H86A C86 H86B 107.2 . .
N13 C90 C91 99.4(13) . .
N13 C90 H90A 111.9 . .
C91 C90 H90A 111.9 . .
N13 C90 H90B 111.9 . .
C91 C90 H90B 111.9 . .
H90A C90 H90B 109.6 . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
N14 C113 H92A 109.5 . .
N14 C113 H92B 109.5 . .
H92A C113 H92B 109.5 . .
N14 C113 H92C 109.5 . .
H92A C113 H92C 109.5 . .
H92B C113 H92C 109.5 . .
N16 C95 C96 136(2) . .
N16 C95 H95A 103.1 . .
C96 C95 H95A 103.1 . .
N16 C95 H95B 103.1 . .
C96 C95 H95B 103.1 . .
H95A C95 H95B 105.1 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
O10 K1 O24 89.1(2) . .
O10 K1 O20 115.8(2) . .
O24 K1 O20 120.4(3) . .
O10 K1 O19 113.5(2) . .
O24 K1 O19 60.5(3) . .
O20 K1 O19 60.0(3) . .
O10 K1 O22 95.11(19) . .
O24 K1 O22 119.5(3) . .
O20 K1 O22 111.4(3) . .
O19 K1 O22 151.2(2) . .
O10 K1 O23 89.07(18) . .
O24 K1 O23 59.5(2) . .
O20 K1 O23 155.0(2) . .
O19 K1 O23 114.6(3) . .
O22 K1 O23 60.2(2) . .
O10 K1 O21 117.5(2) . .
O24 K1 O21 152.4(2) . .
O20 K1 O21 56.5(3) . .
O19 K1 O21 110.2(3) . .
O22 K1 O21 54.9(3) . .
O23 K1 O21 110.6(2) . .
O10 K1 C82 80.6(2) . .
O24 K1 C82 80.0(3) . .
O20 K1 C82 152.2(3) . .
O19 K1 C82 136.7(3) . .
O22 K1 C82 42.0(3) . .
O23 K1 C82 22.0(2) . .
O21 K1 C82 96.4(3) . .
O10 K1 C86 98.9(2) . .
O24 K1 C86 41.2(3) . .
O20 K1 C86 80.3(3) . .
O19 K1 C86 21.7(2) . .
O22 K1 C86 155.4(3) . .
O23 K1 C86 99.7(3) . .
O21 K1 C86 131.8(3) . .
C82 K1 C86 121.0(3) . .
C8 N1 C9 127.8(9) . .
C8 N1 H1 116.1 . .
C9 N1 H1 116.1 . .
C7 N2 C8 129.9(8) . .
C7 N2 H2 115.0 . .
C8 N2 H2 115.0 . .
C1 N3 C2 120.9(8) . .
C1 N3 H3A 119.6 . .
C2 N3 H3A 119.6 . .
C1 N4 C37 124.4(8) . .
C1 N4 H4A 117.8 . .
C37 N4 H4A 117.8 . .
C31 N5 C32 130.2(8) . .
C31 N5 H5A 114.9 . .
C32 N5 H5A 114.9 . .
C31 N6 C28 128.3(8) . .
C31 N6 H6A 115.8 . .
C28 N6 H6A 115.8 . .
C38 N7 C74 124.2(6) . .
C38 N7 H7 117.9 . .
C74 N7 H7 117.9 . .
C38 N8 C39 125.0(6) . .
C38 N8 H8 117.5 . .
C39 N8 H8 117.5 . .
C45 N9 C44 124.4(7) . .
C45 N9 H9 117.8 . .
C44 N9 H9 117.8 . .
C45 N10 C46 126.7(7) . .
C45 N10 H10I 116.7 . .
C46 N10 H10I 116.7 . .
C65 N11 C68 124.3(7) . .
C65 N11 H11A 117.8 . .
C68 N11 H11A 117.8 . .
C68 N12 C69 127.7(7) . .
C68 N12 H12 116.2 . .
C69 N12 H12 116.2 . .
C25 O4 C24 115.9(7) . .
C23 O5 C22 114.1(9) . .
C21 O6 C19 124.9(13) . .
C20 O7 C18 102.9(13) . .
C16 O8 C17 111.0(11) . .
C15 O9 C12 110.3(10) . .
C38 O10 K1 142.2(5) . .
C49 O12 C52 114.8(8) . .
C53 O13 C54 111.7(13) . .
C55 O14 C57 114.1(10) . .
C58 O15 C56 128.9(10) . .
C60 O16 C59 110.4(6) . .
C62 O17 C61 116.0(6) . .
C75 O19 C86 115.7(11) . .
C75 O19 K1 111.3(8) . .
C86 O19 K1 108.0(7) . .
C77 O20 C76 114.6(10) . .
C77 O20 K1 125.1(8) . .
C76 O20 K1 115.2(7) . .
C79 O21 C78 110.4(11) . .
C79 O21 K1 109.5(8) . .
C78 O21 K1 106.2(7) . .
C80 O22 C81 112.2(10) . .
C80 O22 K1 122.5(8) . .
C81 O22 K1 115.1(7) . .
C82 O23 C83 117.7(9) . .
C82 O23 K1 102.8(7) . .
C83 O23 K1 103.0(6) . .
C84 O24 C85 114.6(10) . .
C84 O24 K1 118.4(7) . .
C85 O24 K1 120.2(7) . .
O25 P1 O28 108.0(3) . .
O25 P1 O27 110.4(3) . .
O28 P1 O27 112.4(3) . .
O25 P1 O26 106.7(3) . .
O28 P1 O26 108.4(3) . .
O27 P1 O26 110.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C97 N16 1.4200 .
C97 N15 1.4200 .
C97 H97 0.9300 .
N16 C95 1.187(19) .
N16 C94 1.4200 .
C94 C93 1.4200 .
C94 H94 0.9300 .
C93 N15 1.4200 .
C93 H93 0.9300 .
N15 C98 1.523(18) .
C88 N13 1.4200 .
C88 N14 1.4200 .
C88 H88 0.9300 .
N13 C89 1.4200 .
N13 C90 1.539(18) .
C89 C87 1.4200 .
C89 H89 0.9300 .
C87 N14 1.4200 .
C87 H87 0.9300 .
N14 C113 1.410(16) .
C1 O2 1.218(10) .
C1 N4 1.350(10) .
C1 N3 1.364(10) .
C2 C3 1.337(12) .
C2 C7 1.371(12) .
C2 N3 1.445(10) .
C3 C4 1.429(13) .
C3 H3 0.9300 .
C4 C5 1.304(13) .
C4 H4 0.9300 .
C5 C6 1.350(13) .
C5 H5 0.9300 .
C6 C7 1.444(12) .
C6 H6 0.9300 .
C7 N2 1.392(11) .
C8 O1 1.231(10) .
C8 N1 1.339(11) .
C8 N2 1.420(11) .
C9 C14 1.349(13) .
C9 N1 1.389(11) .
C9 C10 1.439(13) .
C10 C11 1.418(14) .
C10 H10 0.9300 .
C11 C12 1.343(14) .
C11 H11 0.9300 .
C12 C13 1.430(13) .
C12 O9 1.456(13) .
C13 C14 1.360(12) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O9 1.354(12) .
C15 C16 1.521(14) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 O8 1.335(13) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 O8 1.461(13) .
C17 C18 1.482(17) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 O7 1.593(16) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.409(19) .
C19 O6 1.491(16) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 O7 1.418(17) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 O6 1.295(14) .
C21 C22 1.443(15) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O5 1.465(12) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O5 1.349(11) .
C23 C24 1.490(12) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 O4 1.421(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.357(12) .
C25 O4 1.383(11) .
C25 C30 1.419(11) .
C26 C27 1.366(12) .
C26 H26 0.9300 .
C27 C28 1.387(11) .
C27 H27 0.9300 .
C28 C29 1.354(12) .
C28 N6 1.379(11) .
C29 C30 1.441(12) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 O3 1.272(10) .
C31 N6 1.341(11) .
C31 N5 1.354(11) .
C32 C37 1.353(12) .
C32 N5 1.384(11) .
C32 C33 1.400(12) .
C33 C34 1.352(13) .
C33 H33 0.9300 .
C34 C35 1.317(13) .
C34 H34 0.9300 .
C35 C36 1.390(13) .
C35 H35 0.9300 .
C36 C37 1.399(12) .
C36 H36 0.9300 .
C37 N4 1.436(10) .
C38 O10 1.241(8) .
C38 N8 1.337(8) .
C38 N7 1.360(9) .
C39 C44 1.383(10) .
C39 C40 1.392(10) .
C39 N8 1.444(9) .
C40 C41 1.403(11) .
C40 H40 0.9300 .
C41 C42 1.384(11) .
C41 H41 0.9300 .
C42 C43 1.408(11) .
C42 H42 0.9300 .
C43 C44 1.392(10) .
C43 H43 0.9300 .
C44 N9 1.415(9) .
C45 O11 1.235(8) .
C45 N9 1.344(9) .
C45 N10 1.375(9) .
C46 C51 1.360(10) .
C46 N10 1.388(9) .
C46 C47 1.403(10) .
C47 C48 1.404(11) .
C47 H47 0.9300 .
C48 C49 1.356(12) .
C48 H48 0.9300 .
C49 O12 1.389(11) .
C49 C50 1.424(12) .
C50 C51 1.387(11) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 O12 1.403(12) .
C52 C53 1.566(15) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 O13 1.219(14) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.305(15) .
C54 O13 1.479(14) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 O14 1.364(13) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.386(16) .
C56 O15 1.420(13) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 O14 1.452(14) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 O15 1.390(12) .
C58 C59 1.470(12) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 O16 1.462(9) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 O16 1.423(9) .
C60 C61 1.514(10) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 O17 1.418(9) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C67 1.359(10) .
C62 O17 1.383(9) .
C62 C63 1.386(11) .
C63 C64 1.408(10) .
C63 H63 0.9300 .
C64 C65 1.386(10) .
C64 H64 0.9300 .
C65 C66 1.376(10) .
C65 N11 1.391(9) .
C66 C67 1.392(10) .
C66 H66 0.9300 .
C67 H67 0.9300 .
C68 O18 1.215(9) .
C68 N12 1.352(10) .
C68 N11 1.392(9) .
C69 C74 1.366(10) .
C69 C70 1.410(10) .
C69 N12 1.423(9) .
C70 C71 1.405(11) .
C70 H70 0.9300 .
C71 C72 1.352(12) .
C71 H71 0.9300 .
C72 C73 1.367(11) .
C72 H72 0.9300 .
C73 C74 1.412(10) .
C73 H73 0.9300 .
C74 N7 1.404(9) .
C75 O19 1.360(12) .
C75 C76 1.440(15) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 O20 1.413(13) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 O20 1.321(12) .
C77 C78 1.503(15) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 O21 1.359(12) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 O21 1.280(13) .
C79 C80 1.518(15) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 O22 1.312(13) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 O22 1.406(12) .
C81 C82 1.496(14) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 O23 1.338(11) .
C82 K1 3.476(12) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C83 O23 1.446(12) .
C83 C84 1.450(14) .
C84 O24 1.342(11) .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C85 C86 1.454(14) .
C85 O24 1.465(12) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C86 O19 1.369(12) .
C86 K1 3.518(13) .
C86 H86A 0.9700 .
C86 H86B 0.9700 .
C90 C91 1.69(2) .
C90 H90A 0.9700 .
C90 H90B 0.9700 .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C113 H92A 0.9600 .
C113 H92B 0.9600 .
C113 H92C 0.9600 .
C95 C96 1.42(2) .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
K1 O10 2.658(6) .
K1 O24 2.746(9) .
K1 O20 2.769(8) .
K1 O19 2.844(8) .
K1 O22 2.867(8) .
K1 O23 2.925(7) .
K1 O21 3.032(9) .
N1 H1 0.8600 .
N2 H2 0.8600 .
N3 H3A 0.8600 .
N4 H4A 0.8600 .
N5 H5A 0.8600 .
N6 H6A 0.8600 .
N7 H7 0.8600 .
N8 H8 0.8600 .
N9 H9 0.8600 .
N10 H10I 0.8600 .
N11 H11A 0.8600 .
N12 H12 0.8600 .
O25 P1 1.538(5) .
O26 P1 1.559(5) .
O27 P1 1.548(6) .
O28 P1 1.540(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N15 C97 N16 C95 -175.8(19) . . . .
N15 C97 N16 C94 0.0 . . . .
C95 N16 C94 C93 175.8(19) . . . .
C97 N16 C94 C93 0.0 . . . .
N16 C94 C93 N15 0.0 . . . .
N16 C97 N15 C93 0.0 . . . .
N16 C97 N15 C98 174.4(14) . . . .
C94 C93 N15 C97 0.0 . . . .
C94 C93 N15 C98 -174.4(14) . . . .
N14 C88 N13 C89 0.0 . . . .
N14 C88 N13 C90 172.6(13) . . . .
C88 N13 C89 C87 0.0 . . . .
C90 N13 C89 C87 -170.9(16) . . . .
N13 C89 C87 N14 0.0 . . . .
C89 C87 N14 C113 177.6(14) . . . .
C89 C87 N14 C88 0.0 . . . .
N13 C88 N14 C113 -177.8(12) . . . .
N13 C88 N14 C87 0.0 . . . .
C7 C2 C3 C4 -2.7(16) . . . .
N3 C2 C3 C4 172.0(9) . . . .
C2 C3 C4 C5 4.4(16) . . . .
C3 C4 C5 C6 -4.8(18) . . . .
C4 C5 C6 C7 3.3(17) . . . .
C3 C2 C7 N2 -178.5(9) . . . .
N3 C2 C7 N2 6.8(12) . . . .
C3 C2 C7 C6 0.9(14) . . . .
N3 C2 C7 C6 -173.8(7) . . . .
C5 C6 C7 C2 -1.0(13) . . . .
C5 C6 C7 N2 178.4(9) . . . .
C14 C9 C10 C11 -1.9(14) . . . .
N1 C9 C10 C11 177.3(9) . . . .
C9 C10 C11 C12 5.2(17) . . . .
C10 C11 C12 C13 -5.8(18) . . . .
C10 C11 C12 O9 174.3(10) . . . .
C11 C12 C13 C14 3.1(15) . . . .
O9 C12 C13 C14 -177.0(9) . . . .
N1 C9 C14 C13 -179.6(9) . . . .
C10 C9 C14 C13 -0.3(16) . . . .
C12 C13 C14 C9 -0.2(16) . . . .
O9 C15 C16 O8 -60.4(15) . . . .
O8 C17 C18 O7 79.0(15) . . . .
O6 C19 C20 O7 -76(2) . . . .
O6 C21 C22 O5 -54.4(18) . . . .
O5 C23 C24 O4 72.7(10) . . . .
O4 C25 C26 C27 178.7(9) . . . .
C30 C25 C26 C27 0.1(14) . . . .
C25 C26 C27 C28 3.5(15) . . . .
C26 C27 C28 C29 -4.1(14) . . . .
C26 C27 C28 N6 177.9(9) . . . .
N6 C28 C29 C30 179.6(8) . . . .
C27 C28 C29 C30 1.4(14) . . . .
C26 C25 C30 C29 -2.7(13) . . . .
O4 C25 C30 C29 178.5(7) . . . .
C28 C29 C30 C25 2.0(14) . . . .
C37 C32 C33 C34 1.5(16) . . . .
N5 C32 C33 C34 -177.3(10) . . . .
C32 C33 C34 C35 -3.8(18) . . . .
C33 C34 C35 C36 0.2(18) . . . .
C34 C35 C36 C37 5.4(16) . . . .
N5 C32 C37 C36 -177.0(8) . . . .
C33 C32 C37 C36 4.1(14) . . . .
N5 C32 C37 N4 -0.5(14) . . . .
C33 C32 C37 N4 -179.4(8) . . . .
C35 C36 C37 C32 -7.7(15) . . . .
C35 C36 C37 N4 175.7(9) . . . .
C44 C39 C40 C41 0.6(12) . . . .
N8 C39 C40 C41 -177.7(7) . . . .
C39 C40 C41 C42 -1.7(13) . . . .
C40 C41 C42 C43 1.6(13) . . . .
C41 C42 C43 C44 -0.4(13) . . . .
C40 C39 C44 C43 0.6(12) . . . .
N8 C39 C44 C43 178.8(7) . . . .
C40 C39 C44 N9 176.9(7) . . . .
N8 C39 C44 N9 -4.9(11) . . . .
C42 C43 C44 C39 -0.7(12) . . . .
C42 C43 C44 N9 -176.9(7) . . . .
C51 C46 C47 C48 -3.3(12) . . . .
N10 C46 C47 C48 179.5(7) . . . .
C46 C47 C48 C49 2.6(13) . . . .
C47 C48 C49 O12 177.8(8) . . . .
C47 C48 C49 C50 0.5(14) . . . .
C48 C49 C50 C51 -2.8(14) . . . .
O12 C49 C50 C51 179.7(8) . . . .
N10 C46 C51 C50 178.3(8) . . . .
C47 C46 C51 C50 0.9(13) . . . .
C49 C50 C51 C46 2.1(14) . . . .
O12 C52 C53 O13 -58.8(18) . . . .
O13 C54 C55 O14 59.7(19) . . . .
O15 C56 C57 O14 -94.5(13) . . . .
O15 C58 C59 O16 -71.9(11) . . . .
O16 C60 C61 O17 72.1(8) . . . .
C67 C62 C63 C64 0.1(12) . . . .
O17 C62 C63 C64 179.0(7) . . . .
C62 C63 C64 C65 0.4(13) . . . .
C63 C64 C65 C66 0.1(12) . . . .
C63 C64 C65 N11 -177.2(7) . . . .
C64 C65 C66 C67 -1.1(12) . . . .
N11 C65 C66 C67 176.0(7) . . . .
O17 C62 C67 C66 -179.8(7) . . . .
C63 C62 C67 C66 -1.0(12) . . . .
C65 C66 C67 C62 1.6(13) . . . .
C74 C69 C70 C71 -0.9(13) . . . .
N12 C69 C70 C71 177.2(8) . . . .
C69 C70 C71 C72 3.4(14) . . . .
C70 C71 C72 C73 -2.6(16) . . . .
C71 C72 C73 C74 -0.7(15) . . . .
C70 C69 C74 N7 178.5(7) . . . .
N12 C69 C74 N7 0.4(12) . . . .
C70 C69 C74 C73 -2.3(12) . . . .
N12 C69 C74 C73 179.5(7) . . . .
C72 C73 C74 C69 3.2(13) . . . .
C72 C73 C74 N7 -177.7(8) . . . .
O19 C75 C76 O20 58.2(16) . . . .
O20 C77 C78 O21 -58.6(15) . . . .
O21 C79 C80 O22 66.5(15) . . . .
O22 C81 C82 O23 -73.7(12) . . . .
O22 C81 C82 K1 -24.8(8) . . . .
O23 C83 C84 O24 67.8(12) . . . .
O24 C85 C86 O19 -61.4(14) . . . .
O24 C85 C86 K1 -21.0(8) . . . .
C88 N13 C90 C91 76.1(14) . . . .
C89 N13 C90 C91 -113.7(14) . . . .
C97 N16 C95 C96 151(2) . . . .
C94 N16 C95 C96 -24(4) . . . .
O23 C82 K1 O10 -111.4(7) . . . .
C81 C82 K1 O10 125.6(7) . . . .
O23 C82 K1 O24 -20.6(7) . . . .
C81 C82 K1 O24 -143.6(7) . . . .
O23 C82 K1 O20 119.5(7) . . . .
C81 C82 K1 O20 -3.5(10) . . . .
O23 C82 K1 O19 3.0(9) . . . .
C81 C82 K1 O19 -120.0(7) . . . .
O23 C82 K1 O22 140.0(8) . . . .
C81 C82 K1 O22 17.0(6) . . . .
C81 C82 K1 O23 -123.0(11) . . . .
O23 C82 K1 O21 131.8(7) . . . .
C81 C82 K1 O21 8.7(7) . . . .
O23 C82 K1 C86 -16.5(8) . . . .
C81 C82 K1 C86 -139.6(6) . . . .
O19 C86 K1 O10 -134.0(7) . . . .
C85 C86 K1 O10 94.5(8) . . . .
O19 C86 K1 O24 147.7(10) . . . .
C85 C86 K1 O24 16.2(7) . . . .
O19 C86 K1 O20 -19.2(7) . . . .
C85 C86 K1 O20 -150.7(8) . . . .
C85 C86 K1 O19 -131.5(13) . . . .
O19 C86 K1 O22 102.0(9) . . . .
C85 C86 K1 O22 -29.5(12) . . . .
O19 C86 K1 O23 135.4(7) . . . .
C85 C86 K1 O23 3.9(8) . . . .
O19 C86 K1 O21 6.2(9) . . . .
C85 C86 K1 O21 -125.4(7) . . . .
O19 C86 K1 C82 141.7(7) . . . .
C85 C86 K1 C82 10.1(9) . . . .
O1 C8 N1 C9 -5.5(16) . . . .
N2 C8 N1 C9 172.9(8) . . . .
C14 C9 N1 C8 -171.1(9) . . . .
C10 C9 N1 C8 9.7(15) . . . .
C2 C7 N2 C8 -146.6(9) . . . .
C6 C7 N2 C8 34.0(13) . . . .
O1 C8 N2 C7 -15.0(14) . . . .
N1 C8 N2 C7 166.5(8) . . . .
O2 C1 N3 C2 13.2(13) . . . .
N4 C1 N3 C2 -165.5(7) . . . .
C3 C2 N3 C1 -64.2(12) . . . .
C7 C2 N3 C1 110.7(10) . . . .
O2 C1 N4 C37 -2.0(14) . . . .
N3 C1 N4 C37 176.7(7) . . . .
C32 C37 N4 C1 -122.0(10) . . . .
C36 C37 N4 C1 54.5(12) . . . .
O3 C31 N5 C32 -10.7(16) . . . .
N6 C31 N5 C32 169.4(9) . . . .
C37 C32 N5 C31 -173.5(9) . . . .
C33 C32 N5 C31 5.3(17) . . . .
O3 C31 N6 C28 18.0(16) . . . .
N5 C31 N6 C28 -162.1(9) . . . .
C29 C28 N6 C31 160.5(9) . . . .
C27 C28 N6 C31 -21.5(16) . . . .
O10 C38 N7 C74 -7.9(12) . . . .
N8 C38 N7 C74 171.4(7) . . . .
C69 C74 N7 C38 -124.2(8) . . . .
C73 C74 N7 C38 56.7(11) . . . .
O10 C38 N8 C39 1.6(12) . . . .
N7 C38 N8 C39 -177.7(6) . . . .
C44 C39 N8 C38 135.9(8) . . . .
C40 C39 N8 C38 -45.8(10) . . . .
O11 C45 N9 C44 -17.1(12) . . . .
N10 C45 N9 C44 163.0(6) . . . .
C39 C44 N9 C45 -132.2(8) . . . .
C43 C44 N9 C45 44.1(11) . . . .
O11 C45 N10 C46 -1.4(12) . . . .
N9 C45 N10 C46 178.5(7) . . . .
C51 C46 N10 C45 175.4(7) . . . .
C47 C46 N10 C45 -7.4(12) . . . .
C66 C65 N11 C68 -8.3(12) . . . .
C64 C65 N11 C68 168.7(7) . . . .
O18 C68 N11 C65 18.4(12) . . . .
N12 C68 N11 C65 -163.8(7) . . . .
O18 C68 N12 C69 9.6(13) . . . .
N11 C68 N12 C69 -168.2(7) . . . .
C74 C69 N12 C68 148.9(8) . . . .
C70 C69 N12 C68 -29.3(12) . . . .
C26 C25 O4 C24 6.8(13) . . . .
C30 C25 O4 C24 -174.5(7) . . . .
C23 C24 O4 C25 175.3(8) . . . .
C24 C23 O5 C22 172.7(8) . . . .
C21 C22 O5 C23 -176.4(10) . . . .
C22 C21 O6 C19 -172.2(13) . . . .
C20 C19 O6 C21 -95(2) . . . .
C19 C20 O7 C18 173.9(14) . . . .
C17 C18 O7 C20 157.3(13) . . . .
C15 C16 O8 C17 -163.9(12) . . . .
C18 C17 O8 C16 175.0(13) . . . .
C16 C15 O9 C12 -175.6(9) . . . .
C11 C12 O9 C15 3.5(18) . . . .
C13 C12 O9 C15 -176.4(9) . . . .
N8 C38 O10 K1 -82.9(11) . . . .
N7 C38 O10 K1 96.4(9) . . . .
O24 K1 O10 C38 -63.6(8) . . . .
O20 K1 O10 C38 172.7(8) . . . .
O19 K1 O10 C38 -120.7(8) . . . .
O22 K1 O10 C38 55.9(8) . . . .
O23 K1 O10 C38 -4.1(8) . . . .
O21 K1 O10 C38 108.8(8) . . . .
C82 K1 O10 C38 16.4(8) . . . .
C86 K1 O10 C38 -103.8(8) . . . .
C48 C49 O12 C52 12.6(14) . . . .
C50 C49 O12 C52 -170.1(10) . . . .
C53 C52 O12 C49 -173.8(10) . . . .
C52 C53 O13 C54 -166.4(11) . . . .
C55 C54 O13 C53 -160.5(15) . . . .
C54 C55 O14 C57 171.7(14) . . . .
C56 C57 O14 C55 -179.6(12) . . . .
C59 C58 O15 C56 -155.0(11) . . . .
C57 C56 O15 C58 -70.7(17) . . . .
C61 C60 O16 C59 175.0(7) . . . .
C58 C59 O16 C60 -174.4(8) . . . .
C67 C62 O17 C61 4.4(11) . . . .
C63 C62 O17 C61 -174.5(7) . . . .
C60 C61 O17 C62 171.1(6) . . . .
C76 C75 O19 C86 -179.5(10) . . . .
C76 C75 O19 K1 -55.8(12) . . . .
C85 C86 O19 C75 -177.3(11) . . . .
K1 C86 O19 C75 125.4(11) . . . .
C85 C86 O19 K1 57.3(12) . . . .
O10 K1 O19 C75 -77.2(8) . . . .
O24 K1 O19 C75 -151.9(9) . . . .
O20 K1 O19 C75 30.0(8) . . . .
O22 K1 O19 C75 109.9(9) . . . .
O23 K1 O19 C75 -177.5(8) . . . .
O21 K1 O19 C75 56.9(9) . . . .
C82 K1 O19 C75 -178.8(8) . . . .
C86 K1 O19 C75 -128.0(12) . . . .
O10 K1 O19 C86 50.8(8) . . . .
O24 K1 O19 C86 -23.9(7) . . . .
O20 K1 O19 C86 158.0(8) . . . .
O22 K1 O19 C86 -122.1(8) . . . .
O23 K1 O19 C86 -49.5(8) . . . .
O21 K1 O19 C86 -175.1(7) . . . .
C82 K1 O19 C86 -50.8(9) . . . .
C78 C77 O20 C76 177.6(10) . . . .
C78 C77 O20 K1 24.2(15) . . . .
C75 C76 O20 C77 175.9(12) . . . .
C75 C76 O20 K1 -28.0(15) . . . .
O10 K1 O20 C77 -104.0(9) . . . .
O24 K1 O20 C77 150.6(9) . . . .
O19 K1 O20 C77 152.6(10) . . . .
O22 K1 O20 C77 3.1(10) . . . .
O23 K1 O20 C77 68.3(12) . . . .
O21 K1 O20 C77 3.1(9) . . . .
C82 K1 O20 C77 17.8(13) . . . .
C86 K1 O20 C77 160.6(10) . . . .
O10 K1 O20 C76 102.7(8) . . . .
O24 K1 O20 C76 -2.7(9) . . . .
O19 K1 O20 C76 -0.7(8) . . . .
O22 K1 O20 C76 -150.2(8) . . . .
O23 K1 O20 C76 -85.0(11) . . . .
O21 K1 O20 C76 -150.2(9) . . . .
C82 K1 O20 C76 -135.6(9) . . . .
C86 K1 O20 C76 7.3(8) . . . .
C80 C79 O21 C78 -176.0(10) . . . .
C80 C79 O21 K1 -59.5(12) . . . .
C77 C78 O21 C79 177.0(11) . . . .
C77 C78 O21 K1 58.4(11) . . . .
O10 K1 O21 C79 -47.3(9) . . . .
O24 K1 O21 C79 116.1(9) . . . .
O20 K1 O21 C79 -151.4(9) . . . .
O19 K1 O21 C79 -179.3(8) . . . .
O22 K1 O21 C79 28.7(8) . . . .
O23 K1 O21 C79 52.9(9) . . . .
C82 K1 O21 C79 35.4(9) . . . .
C86 K1 O21 C79 178.2(8) . . . .
O10 K1 O21 C78 71.9(8) . . . .
O24 K1 O21 C78 -124.7(8) . . . .
O20 K1 O21 C78 -32.1(7) . . . .
O19 K1 O21 C78 -60.1(8) . . . .
O22 K1 O21 C78 147.9(8) . . . .
O23 K1 O21 C78 172.1(7) . . . .
C82 K1 O21 C78 154.7(7) . . . .
C86 K1 O21 C78 -62.5(8) . . . .
C79 C80 O22 C81 179.9(10) . . . .
C79 C80 O22 K1 -36.9(14) . . . .
C82 C81 O22 C80 -179.8(10) . . . .
C82 C81 O22 K1 34.0(11) . . . .
O10 K1 O22 C80 127.7(9) . . . .
O24 K1 O22 C80 -140.4(9) . . . .
O20 K1 O22 C80 7.5(10) . . . .
O19 K1 O22 C80 -58.8(12) . . . .
O23 K1 O22 C80 -146.3(10) . . . .
O21 K1 O22 C80 7.5(9) . . . .
C82 K1 O22 C80 -162.4(11) . . . .
C86 K1 O22 C80 -107.6(11) . . . .
O10 K1 O22 C81 -90.0(7) . . . .
O24 K1 O22 C81 1.9(8) . . . .
O20 K1 O22 C81 149.8(7) . . . .
O19 K1 O22 C81 83.5(9) . . . .
O23 K1 O22 C81 -4.0(7) . . . .
O21 K1 O22 C81 149.8(8) . . . .
C82 K1 O22 C81 -20.1(7) . . . .
C86 K1 O22 C81 34.7(11) . . . .
C81 C82 O23 C83 178.6(9) . . . .
K1 C82 O23 C83 112.3(9) . . . .
C81 C82 O23 K1 66.3(10) . . . .
C84 C83 O23 C82 -175.4(9) . . . .
C84 C83 O23 K1 -63.2(9) . . . .
O10 K1 O23 C82 66.8(7) . . . .
O24 K1 O23 C82 156.3(7) . . . .
O20 K1 O23 C82 -106.4(8) . . . .
O19 K1 O23 C82 -177.7(7) . . . .
O22 K1 O23 C82 -29.7(7) . . . .
O21 K1 O23 C82 -52.4(7) . . . .
C86 K1 O23 C82 165.7(7) . . . .
O10 K1 O23 C83 -56.1(6) . . . .
O24 K1 O23 C83 33.5(6) . . . .
O20 K1 O23 C83 130.8(7) . . . .
O19 K1 O23 C83 59.4(6) . . . .
O22 K1 O23 C83 -152.5(6) . . . .
O21 K1 O23 C83 -175.2(6) . . . .
C82 K1 O23 C83 -122.8(10) . . . .
C86 K1 O23 C83 42.8(6) . . . .
C83 C84 O24 C85 177.7(10) . . . .
C83 C84 O24 K1 -31.1(13) . . . .
C86 C85 O24 C84 -177.4(10) . . . .
C86 C85 O24 K1 31.9(12) . . . .
O10 K1 O24 C84 87.1(8) . . . .
O20 K1 O24 C84 -153.2(7) . . . .
O19 K1 O24 C84 -155.1(9) . . . .
O22 K1 O24 C84 -8.3(9) . . . .
O23 K1 O24 C84 -2.3(7) . . . .
O21 K1 O24 C84 -78.2(10) . . . .
C82 K1 O24 C84 6.5(8) . . . .
C86 K1 O24 C84 -168.3(10) . . . .
O10 K1 O24 C85 -123.3(8) . . . .
O20 K1 O24 C85 -3.6(9) . . . .
O19 K1 O24 C85 -5.5(8) . . . .
O22 K1 O24 C85 141.3(8) . . . .
O23 K1 O24 C85 147.3(9) . . . .
O21 K1 O24 C85 71.4(10) . . . .
C82 K1 O24 C85 156.1(8) . . . .
C86 K1 O24 C85 -18.6(8) . . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.001 0.500 812 276 ' '
