#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:24:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180392 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/61/7206182.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_7206182
loop_
_publ_author_name
'Feng, Xing'
'Chen, Kai'
'Zhang, Yun-Qian'
'Xue, Sai-Feng'
'Zhu, Qiang-Jiang'
'Tao, Zhu'
'Day, Anthony I.'
_publ_section_title
;
 Stable cucurbit[5]uril MOF structures as ‘beaded’ rings
 built on a p-hydroxybenzoic acid template---a small molecule
 absorption material
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5049
_journal_paper_doi               10.1039/c1ce05051f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'C90 H104 K6 N60 O37, 2(C7 H6 O3), 6I, 24(H2 O)'
_chemical_formula_sum            'C104 H164 I6 K6 N60 O67'
_chemical_formula_weight         4322.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.702(3)
_cell_length_b                   33.368(5)
_cell_length_c                   20.051(3)
_cell_measurement_temperature    223(2)
_cell_volume                     15858(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and 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  0.0995
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            107369
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.6962
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8704
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
;
_refine_diff_density_max         1.617
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         15455
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0766P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                9279
_reflns_number_total             15455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05051f.txt
_cod_data_source_block           p
_cod_database_code               7206182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
O1W O 0.27728(17) 0.08717(11) 0.15988(18) 0.0349(10) Uani 1 1 d . . .
O2W O 0.1263(3) 0.0618(2) 0.1899(2) 0.098(2) Uani 1 1 d . . .
O3W O 0.2678(4) 0.0457(3) 0.4403(6) 0.194(5) Uani 1 1 d . . .
O4W O 0.2041(5) 0.2357(3) 0.0916(6) 0.090(4) Uani 0.50 1 d P . .
O5W O 0.55892(18) 0.09322(13) 0.4148(2) 0.0536(13) Uani 1 1 d . . .
K1 K 0.24088(5) 0.09076(4) 0.28971(6) 0.0319(3) Uani 1 1 d . . .
K2 K 0.20432(5) 0.13758(4) 0.09437(6) 0.0338(3) Uani 1 1 d . . .
K3 K 0.20369(5) 0.01153(4) 0.12433(6) 0.0303(3) Uani 1 1 d . . .
I1 I 0.38314(2) 0.2500 0.44455(3) 0.03765(17) Uani 1 2 d S . .
I2 I 0.13998(3) 0.2500 0.49241(5) 0.0462(4) Uani 0.918(5) 2 d SP A 1
I2' I 0.097(2) 0.2238(10) 0.4781(8) 0.18(3) Uani 0.041(3) 1 d P . 2
O6W O 0.0342(5) 0.1830(3) 0.4662(6) 0.057(3) Uani 0.50 1 d P B 1
O7W O 0.0074(5) 0.2017(5) 0.4782(8) 0.088(5) Uani 0.50 1 d P . 2
I3 I 0.473469(19) 0.123500(14) -0.09242(2) 0.04789(15) Uani 1 1 d . . .
I4 I -0.0051(3) 0.1578(2) -0.1351(2) 0.0808(13) Uani 0.50 1 d P C 1
I4A I -0.0087(6) 0.1427(7) -0.1383(7) 0.150(7) Uani 0.25 1 d P D 2
I4B I 0.0009(4) 0.1406(3) -0.1360(5) 0.059(2) Uani 0.25 1 d P E 3
C1 C 0.2397(2) -0.01862(17) 0.2931(3) 0.0278(13) Uani 1 1 d . . .
C2 C 0.2864(2) -0.07209(16) 0.3461(3) 0.0272(13) Uani 1 1 d . . .
H2 H 0.2976 -0.0954 0.3195 0.033 Uiso 1 1 calc R . .
C3 C 0.2230(2) -0.07347(16) 0.3647(3) 0.0289(14) Uani 1 1 d . . .
H3 H 0.2060 -0.0994 0.3535 0.035 Uiso 1 1 calc R . .
C4 C 0.2759(2) -0.06901(15) 0.4625(3) 0.0256(13) Uani 1 1 d . . .
C5 C 0.1410(2) -0.02873(18) 0.3261(3) 0.0310(14) Uani 1 1 d . . .
H5A H 0.1175 -0.0525 0.3293 0.037 Uiso 1 1 calc R . .
H5B H 0.1318 -0.0153 0.2846 0.037 Uiso 1 1 calc R . .
C6 C 0.1727(2) -0.07137(17) 0.4779(3) 0.0318(14) Uani 1 1 d . . .
H6A H 0.1473 -0.0901 0.4562 0.038 Uiso 1 1 calc R . .
H6B H 0.1841 -0.0832 0.5200 0.038 Uiso 1 1 calc R . .
C7 C 0.1230(2) 0.03911(16) 0.3755(3) 0.0226(12) Uani 1 1 d . . .
C8 C 0.1034(2) -0.01527(16) 0.4454(3) 0.0268(13) Uani 1 1 d . . .
H8 H 0.0700 -0.0320 0.4378 0.032 Uiso 1 1 calc R . .
C9 C 0.0872(2) 0.02387(16) 0.4813(3) 0.0240(13) Uani 1 1 d . . .
H9 H 0.0474 0.0242 0.4947 0.029 Uiso 1 1 calc R . .
C10 C 0.1540(2) -0.01116(17) 0.5449(3) 0.0298(14) Uani 1 1 d . . .
C11 C 0.0955(2) 0.09718(16) 0.4445(3) 0.0264(13) Uani 1 1 d . . .
H11A H 0.0909 0.1109 0.4022 0.032 Uiso 1 1 calc R . .
H11B H 0.0619 0.1023 0.4709 0.032 Uiso 1 1 calc R . .
C12 C 0.1193(2) 0.05240(17) 0.5940(3) 0.0293(14) Uani 1 1 d . . .
H12A H 0.0808 0.0623 0.5952 0.035 Uiso 1 1 calc R . .
H12B H 0.1262 0.0381 0.6354 0.035 Uiso 1 1 calc R . .
C13 C 0.1845(2) 0.13487(16) 0.4438(3) 0.0246(13) Uani 1 1 d . . .
C14 C 0.1472(2) 0.12126(16) 0.5498(2) 0.0229(12) Uani 1 1 d . . .
H14 H 0.1147 0.1365 0.5660 0.027 Uiso 1 1 calc R . .
C15 C 0.2033(2) 0.14578(17) 0.5570(3) 0.0254(13) Uani 1 1 d . . .
H15 H 0.1974 0.1710 0.5810 0.030 Uiso 1 1 calc R . .
C16 C 0.2117(2) 0.08426(17) 0.6157(3) 0.0241(13) Uani 1 1 d . . .
C17 C 0.2691(2) 0.17503(16) 0.4694(3) 0.0252(13) Uani 1 1 d . . .
H17A H 0.2751 0.1964 0.5014 0.030 Uiso 1 1 calc R . .
H17B H 0.2621 0.1873 0.4263 0.030 Uiso 1 1 calc R . .
C18 C 0.2953(2) 0.12859(17) 0.6181(3) 0.0278(13) Uani 1 1 d . . .
H18A H 0.2962 0.1571 0.6278 0.033 Uiso 1 1 calc R . .
H18B H 0.3020 0.1145 0.6597 0.033 Uiso 1 1 calc R . .
C19 C 0.3419(2) 0.13888(16) 0.4054(3) 0.0235(12) Uani 1 1 d . . .
C20 C 0.3593(2) 0.14593(16) 0.5200(3) 0.0270(13) Uani 1 1 d . . .
H20 H 0.3721 0.1718 0.5375 0.032 Uiso 1 1 calc R . .
C21 C 0.4082(2) 0.12238(16) 0.4865(3) 0.0245(13) Uani 1 1 d . . .
H21 H 0.4446 0.1356 0.4938 0.029 Uiso 1 1 calc R . .
C22 C 0.3688(2) 0.08400(18) 0.5728(3) 0.0250(13) Uani 1 1 d . . .
C23 C 0.4243(2) 0.10139(16) 0.3655(3) 0.0271(13) Uani 1 1 d . . .
H23A H 0.4643 0.1053 0.3737 0.033 Uiso 1 1 calc R . .
H23B H 0.4157 0.1135 0.3227 0.033 Uiso 1 1 calc R . .
C24 C 0.4499(2) 0.05403(16) 0.5145(3) 0.0269(13) Uani 1 1 d . . .
H24A H 0.4554 0.0412 0.5574 0.032 Uiso 1 1 calc R . .
H24B H 0.4848 0.0674 0.5026 0.032 Uiso 1 1 calc R . .
C25 C 0.3760(2) 0.04323(19) 0.3153(3) 0.0325(15) Uani 1 1 d . . .
C26 C 0.4461(2) 0.02683(17) 0.3930(3) 0.0272(13) Uani 1 1 d . . .
H26 H 0.4863 0.0293 0.3823 0.033 Uiso 1 1 calc R . .
C27 C 0.4214(2) -0.01233(17) 0.3647(3) 0.0280(13) Uani 1 1 d . . .
H27 H 0.4503 -0.0286 0.3426 0.034 Uiso 1 1 calc R . .
C28 C 0.4096(2) -0.01168(16) 0.4802(3) 0.0265(13) Uani 1 1 d . . .
C29 C 0.3431(2) -0.02302(18) 0.2767(3) 0.0305(14) Uani 1 1 d . . .
H29A H 0.3336 -0.0089 0.2360 0.037 Uiso 1 1 calc R . .
H29B H 0.3643 -0.0468 0.2643 0.037 Uiso 1 1 calc R . .
C30 C 0.3734(2) -0.07181(16) 0.4211(3) 0.0265(13) Uani 1 1 d . . .
H30A H 0.3909 -0.0872 0.3856 0.032 Uiso 1 1 calc R . .
H30B H 0.3817 -0.0853 0.4628 0.032 Uiso 1 1 calc R . .
C31 C 0.2355(2) 0.19254(16) 0.2505(2) 0.0235(13) Uani 1 1 d . . .
C32 C 0.2782(3) 0.2500 0.2951(4) 0.0245(18) Uani 1 2 d S . .
H32 H 0.3021 0.2500 0.3350 0.029 Uiso 1 2 calc SR . .
C33 C 0.2147(3) 0.2500 0.3129(4) 0.0237(18) Uani 1 2 d S . .
H33 H 0.2091 0.2500 0.3614 0.028 Uiso 1 2 calc SR . .
C34 C 0.1366(2) 0.19843(16) 0.2875(3) 0.0254(13) Uani 1 1 d . . .
H34A H 0.1213 0.2057 0.3307 0.030 Uiso 1 1 calc R . .
H34B H 0.1375 0.1694 0.2850 0.030 Uiso 1 1 calc R . .
C35 C 0.0881(2) 0.19211(16) 0.1788(3) 0.0237(13) Uani 1 1 d . . .
C36 C 0.0670(3) 0.2500 0.2397(4) 0.0228(17) Uani 1 2 d S . .
H36 H 0.0419 0.2500 0.2785 0.027 Uiso 1 2 calc SR . .
C37 C 0.0327(3) 0.2500 0.1740(4) 0.0233(18) Uani 1 2 d S . .
H37 H -0.0080 0.2500 0.1824 0.028 Uiso 1 2 calc SR . .
C38 C 0.0279(2) 0.19917(16) 0.0788(3) 0.0249(13) Uani 1 1 d . . .
H38A H 0.0286 0.1701 0.0793 0.030 Uiso 1 1 calc R . .
H38B H -0.0111 0.2076 0.0752 0.030 Uiso 1 1 calc R . .
C39 C 0.1007(2) 0.19171(17) -0.0072(3) 0.0284(14) Uani 1 1 d . . .
C40 C 0.0463(3) 0.2500 -0.0146(4) 0.0260(18) Uani 1 2 d S . .
H40 H 0.0076 0.2500 -0.0319 0.031 Uiso 1 2 calc SR . .
C41 C 0.0895(4) 0.2500 -0.0719(4) 0.031(2) Uani 1 2 d S . .
H41 H 0.0713 0.2500 -0.1158 0.038 Uiso 1 2 calc SR . .
C42 C 0.1648(2) 0.19819(17) -0.1037(3) 0.0306(14) Uani 1 1 d . . .
H42A H 0.1554 0.2055 -0.1492 0.037 Uiso 1 1 calc R . .
H42B H 0.1652 0.1692 -0.1011 0.037 Uiso 1 1 calc R . .
C43 C 0.2596(3) 0.19120(19) -0.0520(3) 0.0305(14) Uani 1 1 d . . .
C44 C 0.2451(4) 0.2500 -0.1137(4) 0.037(2) Uani 1 2 d S . .
H44 H 0.2455 0.2500 -0.1626 0.044 Uiso 1 2 calc SR . .
C45 C 0.3057(3) 0.2500 -0.0858(4) 0.0258(19) Uani 1 2 d S . .
H45 H 0.3338 0.2500 -0.1217 0.031 Uiso 1 2 calc SR . .
C46 C 0.3579(3) 0.19893(18) -0.0123(3) 0.0358(15) Uani 1 1 d . . .
H46A H 0.3574 0.1699 -0.0119 0.043 Uiso 1 1 calc R . .
H46B H 0.3911 0.2073 -0.0368 0.043 Uiso 1 1 calc R . .
C47 C 0.3419(2) 0.19211(18) 0.1094(3) 0.0301(14) Uani 1 1 d . . .
C48 C 0.3897(3) 0.2500 0.0759(4) 0.033(2) Uani 1 2 d S . .
H48 H 0.4296 0.2500 0.0631 0.039 Uiso 1 2 calc SR . .
C49 C 0.3828(3) 0.2500 0.1542(4) 0.0291(19) Uani 1 2 d S . .
H49 H 0.4194 0.2500 0.1769 0.035 Uiso 1 2 calc SR . .
C50 C 0.3384(2) 0.19845(17) 0.2327(3) 0.0277(13) Uani 1 1 d . . .
H50A H 0.3372 0.1694 0.2318 0.033 Uiso 1 1 calc R . .
H50B H 0.3679 0.2064 0.2634 0.033 Uiso 1 1 calc R . .
N1 N 0.29164(19) -0.03544(14) 0.3089(2) 0.0279(11) Uani 1 1 d . . .
N2 N 0.19935(18) -0.04085(14) 0.3243(2) 0.0282(11) Uani 1 1 d . . .
N3 N 0.31313(19) -0.07208(13) 0.4111(2) 0.0237(10) Uani 1 1 d . . .
N4 N 0.22260(19) -0.06626(13) 0.4361(2) 0.0270(11) Uani 1 1 d . . .
N5 N 0.12763(18) -0.00181(13) 0.3821(2) 0.0264(11) Uani 1 1 d . . .
N6 N 0.09971(19) 0.05446(13) 0.4323(2) 0.0251(11) Uani 1 1 d . . .
N7 N 0.14228(19) -0.03464(13) 0.4913(2) 0.0272(11) Uani 1 1 d . . .
N8 N 0.12501(18) 0.02456(14) 0.5387(2) 0.0268(11) Uani 1 1 d . . .
N9 N 0.14343(18) 0.11381(13) 0.4786(2) 0.0252(11) Uani 1 1 d . . .
N10 N 0.21994(19) 0.15252(13) 0.4888(2) 0.0254(11) Uani 1 1 d . . .
N11 N 0.15707(18) 0.08587(14) 0.5901(2) 0.0264(11) Uani 1 1 d . . .
N12 N 0.23958(18) 0.11831(14) 0.5943(2) 0.0270(11) Uani 1 1 d . . .
N13 N 0.31955(19) 0.15097(13) 0.4653(2) 0.0266(11) Uani 1 1 d . . .
N14 N 0.39308(19) 0.12212(13) 0.4165(2) 0.0265(11) Uani 1 1 d . . .
N15 N 0.34060(18) 0.11949(12) 0.5730(2) 0.0218(10) Uani 1 1 d . . .
N16 N 0.40565(18) 0.08362(13) 0.5205(2) 0.0247(11) Uani 1 1 d . . .
N17 N 0.41330(19) 0.05865(13) 0.3612(2) 0.0274(11) Uani 1 1 d . . .
N18 N 0.37934(19) 0.00271(15) 0.3171(2) 0.0296(11) Uani 1 1 d . . .
N19 N 0.43745(18) 0.02318(14) 0.4642(2) 0.0252(11) Uani 1 1 d . . .
N20 N 0.39916(19) -0.03208(13) 0.4228(2) 0.0257(11) Uani 1 1 d . . .
N21 N 0.28496(18) 0.21349(12) 0.2565(2) 0.0238(11) Uani 1 1 d . . .
N22 N 0.19347(18) 0.21332(13) 0.2829(2) 0.0241(10) Uani 1 1 d . . .
N23 N 0.09900(19) 0.21328(13) 0.2363(2) 0.0247(11) Uani 1 1 d . . .
N24 N 0.05072(19) 0.21383(13) 0.1413(2) 0.0286(11) Uani 1 1 d . . .
N25 N 0.0584(2) 0.21312(13) 0.0210(2) 0.0294(11) Uani 1 1 d . . .
N26 N 0.1217(2) 0.21330(13) -0.0599(2) 0.0298(11) Uani 1 1 d . . .
N27 N 0.2213(2) 0.21318(14) -0.0882(2) 0.0335(12) Uani 1 1 d . . .
N28 N 0.3080(2) 0.21326(14) -0.0472(2) 0.0308(12) Uani 1 1 d . . .
N29 N 0.3624(2) 0.21327(14) 0.0560(2) 0.0308(11) Uani 1 1 d . . .
N30 N 0.35197(18) 0.21333(14) 0.1660(2) 0.0294(11) Uani 1 1 d . . .
O1 O 0.23158(16) 0.00984(11) 0.25747(17) 0.0293(9) Uani 1 1 d . . .
O2 O 0.13649(16) 0.05834(11) 0.32626(18) 0.0301(9) Uani 1 1 d . . .
O3 O 0.18823(16) 0.13681(11) 0.38322(18) 0.0291(9) Uani 1 1 d . . .
O4 O 0.31857(17) 0.14253(11) 0.35052(19) 0.0328(10) Uani 1 1 d . . .
O5 O 0.34625(16) 0.06287(11) 0.27778(19) 0.0345(10) Uani 1 1 d . . .
O6 O 0.28752(16) -0.06791(11) 0.52202(18) 0.0299(9) Uani 1 1 d . . .
O7 O 0.18446(16) -0.01976(11) 0.59215(19) 0.0338(10) Uani 1 1 d . . .
O8 O 0.23068(15) 0.05873(11) 0.65152(18) 0.0312(9) Uani 1 1 d . . .
O9 O 0.36201(16) 0.05664(11) 0.61310(19) 0.0327(10) Uani 1 1 d . . .
O10 O 0.39804(16) -0.02220(11) 0.53739(17) 0.0288(9) Uani 1 1 d . . .
O11 O 0.22966(15) 0.16001(11) 0.22259(18) 0.0264(9) Uani 1 1 d . . .
O12 O 0.10794(15) 0.15896(11) 0.16450(19) 0.0306(9) Uani 1 1 d . . .
O13 O 0.11894(16) 0.15872(12) 0.01042(19) 0.0320(9) Uani 1 1 d . . .
O14 O 0.25117(17) 0.15746(12) -0.02886(19) 0.0355(10) Uani 1 1 d . . .
O15 O 0.31847(17) 0.15922(12) 0.10634(19) 0.0336(10) Uani 1 1 d . . .
C51 C 0.4981(3) 0.1003(2) 0.2197(3) 0.057(2) Uani 1 1 d D . .
H51 H 0.5117 0.1072 0.2617 0.069 Uiso 1 1 calc R . .
C52 C 0.4947(3) 0.0606(2) 0.1994(4) 0.079(3) Uani 1 1 d D . .
H52 H 0.5077 0.0411 0.2288 0.095 Uiso 1 1 calc R . .
C53 C 0.4735(3) 0.0479(3) 0.1386(4) 0.105(4) Uani 1 1 d D . .
C54 C 0.4574(3) 0.07975(19) 0.0982(4) 0.058(2) Uani 1 1 d D . .
H54 H 0.4437 0.0728 0.0563 0.070 Uiso 1 1 calc R . .
C55 C 0.4592(3) 0.1205(2) 0.1118(3) 0.0477(18) Uani 1 1 d D . .
H55 H 0.4474 0.1400 0.0816 0.057 Uiso 1 1 calc R . .
C56 C 0.4802(3) 0.1295(3) 0.1748(3) 0.081(3) Uani 1 1 d D . .
C57 C 0.4837(5) 0.1666(6) 0.1941(6) 0.167(8) Uani 1 1 d . . .
O16 O 0.4765(2) 0.00696(14) 0.1175(3) 0.0587(14) Uani 1 1 d . . .
H16 H 0.4922 -0.0064 0.1463 0.088 Uiso 1 1 calc R . .
O17 O 0.4901(2) 0.19693(15) 0.1512(3) 0.0558(13) Uani 1 1 d . . .
H17 H 0.4966 0.1880 0.1138 0.084 Uiso 1 1 calc R . .
O18 O 0.4716(3) 0.18170(18) 0.2530(4) 0.106(2) Uani 1 1 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'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
K1 O1W K2 103.23(13) . . ?
K1 O1W K3 94.33(12) . . ?
K2 O1W K3 91.94(12) . . ?
O4W O4W K2 179.0(2) 7_565 . ?
O5 K1 O11 110.28(12) . . ?
O5 K1 O3 133.21(12) . . ?
O11 K1 O3 79.31(11) . . ?
O5 K1 O1W 66.84(12) . . ?
O11 K1 O1W 66.03(11) . . ?
O3 K1 O1W 145.14(12) . . ?
O5 K1 O1 73.50(12) . . ?
O11 K1 O1 135.20(12) . . ?
O3 K1 O1 132.05(12) . . ?
O1W K1 O1 76.26(11) . . ?
O5 K1 O2 135.58(12) . . ?
O11 K1 O2 112.09(12) . . ?
O3 K1 O2 68.47(11) . . ?
O1W K1 O2 120.62(12) . . ?
O1 K1 O2 67.42(11) . . ?
O5 K1 O4 68.91(12) . . ?
O11 K1 O4 75.70(11) . . ?
O3 K1 O4 69.78(12) . . ?
O1W K1 O4 103.47(12) . . ?
O1 K1 O4 138.61(12) . . ?
O2 K1 O4 134.83(12) . . ?
O5 K1 C31 110.63(13) . . ?
O11 K1 C31 17.52(11) . . ?
O3 K1 C31 65.77(12) . . ?
O1W K1 C31 80.81(12) . . ?
O1 K1 C31 152.71(12) . . ?
O2 K1 C31 113.79(12) . . ?
O4 K1 C31 61.44(12) . . ?
O5 K1 K2 103.46(9) . . ?
O11 K1 K2 38.04(8) . . ?
O3 K1 K2 109.21(8) . . ?
O1W K1 K2 38.40(8) . . ?
O1 K1 K2 97.16(8) . . ?
O2 K1 K2 101.57(9) . . ?
O4 K1 K2 107.72(9) . . ?
C31 K1 K2 55.56(9) . . ?
O5 K1 K3 84.79(9) . . ?
O11 K1 K3 96.97(9) . . ?
O3 K1 K3 141.01(9) . . ?
O1W K1 K3 46.47(9) . . ?
O1 K1 K3 38.23(8) . . ?
O2 K1 K3 77.56(8) . . ?
O4 K1 K3 147.41(9) . . ?
C31 K1 K3 114.48(9) . . ?
K2 K1 K3 58.93(3) . . ?
O13 K2 O11 132.11(12) . . ?
O13 K2 O6 86.86(12) . 2_554 ?
O11 K2 O6 135.25(12) . 2_554 ?
O13 K2 O1W 157.13(13) . . ?
O11 K2 O1W 65.25(11) . . ?
O6 K2 O1W 71.94(11) 2_554 . ?
O13 K2 O12 68.61(12) . . ?
O11 K2 O12 68.61(11) . . ?
O6 K2 O12 122.89(12) 2_554 . ?
O1W K2 O12 115.67(12) . . ?
O13 K2 O14 71.75(12) . . ?
O11 K2 O14 132.69(12) . . ?
O6 K2 O14 72.87(12) 2_554 . ?
O1W K2 O14 108.58(12) . . ?
O12 K2 O14 135.67(12) . . ?
O13 K2 O15 134.52(13) . . ?
O11 K2 O15 68.85(11) . . ?
O6 K2 O15 101.23(12) 2_554 . ?
O1W K2 O15 60.69(12) . . ?
O12 K2 O15 133.07(12) . . ?
O14 K2 O15 68.36(12) . . ?
O13 K2 O4W 74.3(2) . . ?
O11 K2 O4W 75.1(2) . . ?
O6 K2 O4W 146.9(2) 2_554 . ?
O1W K2 O4W 128.4(2) . . ?
O12 K2 O4W 75.5(2) . . ?
O14 K2 O4W 75.4(2) . . ?
O15 K2 O4W 75.3(2) . . ?
O13 K2 C4 78.69(12) . 2_554 ?
O11 K2 C4 148.20(13) . 2_554 ?
O6 K2 C4 17.45(11) 2_554 2_554 ?
O1W K2 C4 82.96(12) . 2_554 ?
O12 K2 C4 130.99(13) . 2_554 ?
O14 K2 C4 55.76(12) . 2_554 ?
O15 K2 C4 95.88(13) . 2_554 ?
O4W K2 C4 129.5(2) . 2_554 ?
O13 K2 K3 109.94(9) . . ?
O11 K2 K3 97.95(8) . . ?
O6 K2 K3 40.29(8) 2_554 . ?
O1W K2 K3 47.81(9) . . ?
O12 K2 K3 100.37(9) . . ?
O14 K2 K3 111.23(9) . . ?
O15 K2 K3 104.22(9) . . ?
O4W K2 K3 172.8(2) . . ?
C4 K2 K3 57.62(9) 2_554 . ?
O13 K2 K1 143.65(9) . . ?
O11 K2 K1 37.11(8) . . ?
O6 K2 K1 99.16(9) 2_554 . ?
O1W K2 K1 38.37(8) . . ?
O12 K2 K1 78.34(8) . . ?
O14 K2 K1 144.32(9) . . ?
O15 K2 K1 79.73(9) . . ?
O4W K2 K1 112.2(2) . . ?
C4 K2 K1 114.82(9) 2_554 . ?
K3 K2 K1 60.84(3) . . ?
O7 K3 O1 89.89(12) 2_554 . ?
O7 K3 O9 127.40(12) 2_554 2_554 ?
O1 K3 O9 101.39(12) . 2_554 ?
O7 K3 O6 71.79(12) 2_554 2_554 ?
O1 K3 O6 135.17(12) . 2_554 ?
O9 K3 O6 122.44(12) 2_554 2_554 ?
O7 K3 O2W 132.93(18) 2_554 . ?
O1 K3 O2W 73.49(13) . . ?
O9 K3 O2W 99.28(18) 2_554 . ?
O6 K3 O2W 89.42(15) 2_554 . ?
O7 K3 O8 66.55(11) 2_554 2_554 ?
O1 K3 O8 70.62(11) . 2_554 ?
O9 K3 O8 69.40(11) 2_554 2_554 ?
O6 K3 O8 130.59(11) 2_554 2_554 ?
O2W K3 O8 138.88(14) . 2_554 ?
O7 K3 O10 128.98(11) 2_554 2_554 ?
O1 K3 O10 139.50(11) . 2_554 ?
O9 K3 O10 66.25(11) 2_554 2_554 ?
O6 K3 O10 63.41(11) 2_554 2_554 ?
O2W K3 O10 71.08(14) . 2_554 ?
O8 K3 O10 130.13(11) 2_554 2_554 ?
O7 K3 O1W 55.78(11) 2_554 . ?
O1 K3 O1W 70.35(11) . . ?
O9 K3 O1W 171.59(11) 2_554 . ?
O6 K3 O1W 65.48(10) 2_554 . ?
O2W K3 O1W 77.15(17) . . ?
O8 K3 O1W 108.18(11) 2_554 . ?
O10 K3 O1W 118.82(11) 2_554 . ?
O7 K3 K2 82.20(9) 2_554 . ?
O1 K3 K2 99.02(9) . . ?
O9 K3 K2 143.57(9) 2_554 . ?
O6 K3 K2 39.52(8) 2_554 . ?
O2W K3 K2 58.52(15) . . ?
O8 K3 K2 146.60(9) 2_554 . ?
O10 K3 K2 78.64(8) 2_554 . ?
O1W K3 K2 40.25(7) . . ?
O7 K3 K1 85.55(8) 2_554 . ?
O1 K3 K1 38.80(8) . . ?
O9 K3 K1 132.75(9) 2_554 . ?
O6 K3 K1 97.83(8) 2_554 . ?
O2W K3 K1 53.92(13) . . ?
O8 K3 K1 104.08(8) 2_554 . ?
O10 K3 K1 122.45(8) 2_554 . ?
O1W K3 K1 39.20(7) . . ?
K2 K3 K1 60.22(3) . . ?
I2' I2' O7W 109.2(7) 7_565 . ?
O1 C1 N2 126.2(5) . . ?
O1 C1 N1 126.5(5) . . ?
N2 C1 N1 107.3(5) . . ?
N1 C2 N3 115.4(4) . . ?
N1 C2 C3 103.5(4) . . ?
N3 C2 C3 101.9(4) . . ?
N1 C2 H2 111.7 . . ?
N3 C2 H2 111.7 . . ?
C3 C2 H2 111.7 . . ?
N4 C3 N2 114.8(4) . . ?
N4 C3 C2 103.9(4) . . ?
N2 C3 C2 102.4(4) . . ?
N4 C3 H3 111.7 . . ?
N2 C3 H3 111.7 . . ?
C2 C3 H3 111.7 . . ?
O6 C4 N3 126.4(5) . . ?
O6 C4 N4 125.5(5) . . ?
N3 C4 N4 108.1(5) . . ?
O6 C4 K2 42.2(3) . 2 ?
N3 C4 K2 115.6(3) . 2 ?
N4 C4 K2 117.1(3) . 2 ?
N2 C5 N5 113.4(4) . . ?
N2 C5 H5A 108.9 . . ?
N5 C5 H5A 108.9 . . ?
N2 C5 H5B 108.9 . . ?
N5 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N7 C6 N4 114.3(4) . . ?
N7 C6 H6A 108.7 . . ?
N4 C6 H6A 108.7 . . ?
N7 C6 H6B 108.7 . . ?
N4 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O2 C7 N6 125.7(5) . . ?
O2 C7 N5 125.3(5) . . ?
N6 C7 N5 108.9(5) . . ?
N7 C8 N5 115.8(4) . . ?
N7 C8 C9 103.9(4) . . ?
N5 C8 C9 104.0(4) . . ?
N7 C8 H8 110.9 . . ?
N5 C8 H8 110.9 . . ?
C9 C8 H8 110.9 . . ?
N6 C9 N8 113.5(4) . . ?
N6 C9 C8 103.3(4) . . ?
N8 C9 C8 103.3(4) . . ?
N6 C9 H9 112.0 . . ?
N8 C9 H9 112.0 . . ?
C8 C9 H9 112.0 . . ?
O7 C10 N7 126.7(5) . . ?
O7 C10 N8 124.3(6) . . ?
N7 C10 N8 109.0(5) . . ?
N9 C11 N6 113.9(4) . . ?
N9 C11 H11A 108.8 . . ?
N6 C11 H11A 108.8 . . ?
N9 C11 H11B 108.8 . . ?
N6 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N11 C12 N8 113.5(4) . . ?
N11 C12 H12A 108.9 . . ?
N8 C12 H12A 108.9 . . ?
N11 C12 H12B 108.9 . . ?
N8 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O3 C13 N10 126.2(5) . . ?
O3 C13 N9 125.3(5) . . ?
N10 C13 N9 108.5(5) . . ?
N11 C14 N9 114.8(4) . . ?
N11 C14 C15 103.7(4) . . ?
N9 C14 C15 103.4(4) . . ?
N11 C14 H14 111.5 . . ?
N9 C14 H14 111.5 . . ?
C15 C14 H14 111.5 . . ?
N10 C15 N12 115.0(4) . . ?
N10 C15 C14 103.1(4) . . ?
N12 C15 C14 102.6(4) . . ?
N10 C15 H15 111.8 . . ?
N12 C15 H15 111.8 . . ?
C14 C15 H15 111.8 . . ?
O8 C16 N12 126.1(5) . . ?
O8 C16 N11 126.6(5) . . ?
N12 C16 N11 107.4(5) . . ?
N10 C17 N13 113.3(4) . . ?
N10 C17 H17A 108.9 . . ?
N13 C17 H17A 108.9 . . ?
N10 C17 H17B 108.9 . . ?
N13 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
N15 C18 N12 115.1(4) . . ?
N15 C18 H18A 108.5 . . ?
N12 C18 H18A 108.5 . . ?
N15 C18 H18B 108.5 . . ?
N12 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
O4 C19 N14 125.9(5) . . ?
O4 C19 N13 125.2(5) . . ?
N14 C19 N13 108.9(5) . . ?
N15 C20 N13 115.1(4) . . ?
N15 C20 C21 103.7(4) . . ?
N13 C20 C21 102.5(4) . . ?
N15 C20 H20 111.6 . . ?
N13 C20 H20 111.6 . . ?
C21 C20 H20 111.6 . . ?
N14 C21 N16 115.8(4) . . ?
N14 C21 C20 103.7(4) . . ?
N16 C21 C20 102.4(4) . . ?
N14 C21 H21 111.4 . . ?
N16 C21 H21 111.4 . . ?
C20 C21 H21 111.4 . . ?
O9 C22 N15 125.4(5) . . ?
O9 C22 N16 125.6(5) . . ?
N15 C22 N16 109.0(5) . . ?
N14 C23 N17 114.9(4) . . ?
N14 C23 H23A 108.5 . . ?
N17 C23 H23A 108.5 . . ?
N14 C23 H23B 108.5 . . ?
N17 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
N16 C24 N19 113.0(4) . . ?
N16 C24 H24A 109.0 . . ?
N19 C24 H24A 109.0 . . ?
N16 C24 H24B 109.0 . . ?
N19 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
O5 C25 N18 125.8(6) . . ?
O5 C25 N17 125.6(6) . . ?
N18 C25 N17 108.5(5) . . ?
N19 C26 N17 114.6(4) . . ?
N19 C26 C27 103.8(4) . . ?
N17 C26 C27 104.7(4) . . ?
N19 C26 H26 111.1 . . ?
N17 C26 H26 111.1 . . ?
C27 C26 H26 111.1 . . ?
N20 C27 N18 115.7(4) . . ?
N20 C27 C26 103.2(4) . . ?
N18 C27 C26 102.0(4) . . ?
N20 C27 H27 111.7 . . ?
N18 C27 H27 111.7 . . ?
C26 C27 H27 111.7 . . ?
O10 C28 N20 127.3(5) . . ?
O10 C28 N19 124.4(5) . . ?
N20 C28 N19 108.3(5) . . ?
N1 C29 N18 114.8(4) . . ?
N1 C29 H29A 108.6 . . ?
N18 C29 H29A 108.6 . . ?
N1 C29 H29B 108.6 . . ?
N18 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
N3 C30 N20 115.0(4) . . ?
N3 C30 H30A 108.5 . . ?
N20 C30 H30A 108.5 . . ?
N3 C30 H30B 108.5 . . ?
N20 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
O11 C31 N21 126.0(5) . . ?
O11 C31 N22 125.3(5) . . ?
N21 C31 N22 108.7(5) . . ?
O11 C31 K1 41.2(2) . . ?
N21 C31 K1 116.5(3) . . ?
N22 C31 K1 114.2(3) . . ?
N21 C32 N21 114.0(6) . 7_565 ?
N21 C32 C33 103.3(4) . . ?
N21 C32 C33 103.3(4) 7_565 . ?
N21 C32 H32 111.8 . . ?
N21 C32 H32 111.8 7_565 . ?
C33 C32 H32 111.8 . . ?
N22 C33 N22 114.7(6) . 7_565 ?
N22 C33 C32 103.9(4) . . ?
N22 C33 C32 103.9(4) 7_565 . ?
N22 C33 H33 111.3 . . ?
N22 C33 H33 111.3 7_565 . ?
C32 C33 H33 111.3 . . ?
N22 C34 N23 114.4(4) . . ?
N22 C34 H34A 108.7 . . ?
N23 C34 H34A 108.7 . . ?
N22 C34 H34B 108.7 . . ?
N23 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
O12 C35 N24 126.3(5) . . ?
O12 C35 N23 125.6(5) . . ?
N24 C35 N23 108.0(5) . . ?
N23 C36 N23 116.3(6) 7_565 . ?
N23 C36 C37 103.7(4) 7_565 . ?
N23 C36 C37 103.7(4) . . ?
N23 C36 H36 110.9 7_565 . ?
N23 C36 H36 110.9 . . ?
C37 C36 H36 110.9 . . ?
N24 C37 N24 114.0(6) . 7_565 ?
N24 C37 C36 103.4(4) . . ?
N24 C37 C36 103.4(4) 7_565 . ?
N24 C37 H37 111.8 . . ?
N24 C37 H37 111.8 7_565 . ?
C36 C37 H37 111.8 . . ?
N25 C38 N24 113.6(4) . . ?
N25 C38 H38A 108.9 . . ?
N24 C38 H38A 108.9 . . ?
N25 C38 H38B 108.9 . . ?
N24 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
O13 C39 N25 127.5(5) . . ?
O13 C39 N26 124.3(5) . . ?
N25 C39 N26 108.2(5) . . ?
N25 C40 N25 116.0(6) 7_565 . ?
N25 C40 C41 103.6(4) 7_565 . ?
N25 C40 C41 103.6(4) . . ?
N25 C40 H40 111.0 7_565 . ?
N25 C40 H40 111.0 . . ?
C41 C40 H40 111.0 . . ?
N26 C41 N26 113.7(6) 7_565 . ?
N26 C41 C40 103.0(4) 7_565 . ?
N26 C41 C40 103.0(4) . . ?
N26 C41 H41 112.1 7_565 . ?
N26 C41 H41 112.1 . . ?
C40 C41 H41 112.1 . . ?
N26 C42 N27 113.7(4) . . ?
N26 C42 H42A 108.8 . . ?
N27 C42 H42A 108.8 . . ?
N26 C42 H42B 108.8 . . ?
N27 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
O14 C43 N28 126.9(6) . . ?
O14 C43 N27 125.4(6) . . ?
N28 C43 N27 107.7(5) . . ?
N27 C44 N27 116.4(7) 7_565 . ?
N27 C44 C45 103.7(5) 7_565 . ?
N27 C44 C45 103.7(5) . . ?
N27 C44 H44 110.8 7_565 . ?
N27 C44 H44 110.8 . . ?
C45 C44 H44 110.8 . . ?
N28 C45 N28 115.3(6) 7_565 . ?
N28 C45 C44 103.1(4) 7_565 . ?
N28 C45 C44 103.1(4) . . ?
N28 C45 H45 111.5 7_565 . ?
N28 C45 H45 111.5 . . ?
C44 C45 H45 111.5 . . ?
N29 C46 N28 113.8(5) . . ?
N29 C46 H46A 108.8 . . ?
N28 C46 H46A 108.8 . . ?
N29 C46 H46B 108.8 . . ?
N28 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
O15 C47 N30 125.8(5) . . ?
O15 C47 N29 125.4(6) . . ?
N30 C47 N29 108.8(5) . . ?
N29 C48 N29 116.4(7) . 7_565 ?
N29 C48 C49 103.2(4) . . ?
N29 C48 C49 103.2(4) 7_565 . ?
N29 C48 H48 111.1 . . ?
N29 C48 H48 111.1 7_565 . ?
C49 C48 H48 111.1 . . ?
N30 C49 N30 115.8(6) . 7_565 ?
N30 C49 C48 102.4(4) . . ?
N30 C49 C48 102.4(4) 7_565 . ?
N30 C49 H49 111.8 . . ?
N30 C49 H49 111.8 7_565 . ?
C48 C49 H49 111.8 . . ?
N21 C50 N30 112.2(4) . . ?
N21 C50 H50A 109.2 . . ?
N30 C50 H50A 109.2 . . ?
N21 C50 H50B 109.2 . . ?
N30 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C1 N1 C2 112.6(5) . . ?
C1 N1 C29 122.2(5) . . ?
C2 N1 C29 123.3(5) . . ?
C1 N2 C5 122.2(5) . . ?
C1 N2 C3 112.9(5) . . ?
C5 N2 C3 124.1(5) . . ?
C4 N3 C30 122.5(4) . . ?
C4 N3 C2 113.4(4) . . ?
C30 N3 C2 123.9(4) . . ?
C4 N4 C3 111.3(4) . . ?
C4 N4 C6 121.1(4) . . ?
C3 N4 C6 123.5(5) . . ?
C7 N5 C8 110.9(4) . . ?
C7 N5 C5 123.3(5) . . ?
C8 N5 C5 124.0(4) . . ?
C7 N6 C9 112.6(4) . . ?
C7 N6 C11 122.6(4) . . ?
C9 N6 C11 124.3(4) . . ?
C10 N7 C6 122.3(5) . . ?
C10 N7 C8 111.9(5) . . ?
C6 N7 C8 125.1(5) . . ?
C10 N8 C12 122.0(5) . . ?
C10 N8 C9 111.3(5) . . ?
C12 N8 C9 123.7(4) . . ?
C13 N9 C11 120.8(4) . . ?
C13 N9 C14 111.3(4) . . ?
C11 N9 C14 125.6(4) . . ?
C13 N10 C17 122.9(4) . . ?
C13 N10 C15 113.1(4) . . ?
C17 N10 C15 124.1(4) . . ?
C16 N11 C12 122.0(5) . . ?
C16 N11 C14 112.7(4) . . ?
C12 N11 C14 124.3(4) . . ?
C16 N12 C18 121.9(4) . . ?
C16 N12 C15 113.1(4) . . ?
C18 N12 C15 123.9(4) . . ?
C19 N13 C17 122.2(4) . . ?
C19 N13 C20 112.0(5) . . ?
C17 N13 C20 123.9(4) . . ?
C19 N14 C23 123.0(5) . . ?
C19 N14 C21 112.2(4) . . ?
C23 N14 C21 124.3(4) . . ?
C22 N15 C18 123.6(4) . . ?
C22 N15 C20 112.1(4) . . ?
C18 N15 C20 124.1(4) . . ?
C22 N16 C24 122.3(5) . . ?
C22 N16 C21 112.1(4) . . ?
C24 N16 C21 122.3(4) . . ?
C25 N17 C23 121.5(5) . . ?
C25 N17 C26 111.2(5) . . ?
C23 N17 C26 126.3(4) . . ?
C25 N18 C29 122.5(5) . . ?
C25 N18 C27 113.5(5) . . ?
C29 N18 C27 124.0(5) . . ?
C28 N19 C26 111.6(4) . . ?
C28 N19 C24 121.9(4) . . ?
C26 N19 C24 126.1(4) . . ?
C28 N20 C27 112.9(4) . . ?
C28 N20 C30 123.4(4) . . ?
C27 N20 C30 123.4(4) . . ?
C31 N21 C50 123.0(4) . . ?
C31 N21 C32 112.4(5) . . ?
C50 N21 C32 124.4(5) . . ?
C31 N22 C34 122.3(4) . . ?
C31 N22 C33 111.6(5) . . ?
C34 N22 C33 126.0(5) . . ?
C35 N23 C36 112.1(5) . . ?
C35 N23 C34 122.3(4) . . ?
C36 N23 C34 125.5(5) . . ?
C35 N24 C37 112.7(5) . . ?
C35 N24 C38 122.5(4) . . ?
C37 N24 C38 124.6(5) . . ?
C39 N25 C38 122.4(5) . . ?
C39 N25 C40 112.8(5) . . ?
C38 N25 C40 124.8(5) . . ?
C39 N26 C42 122.9(5) . . ?
C39 N26 C41 112.2(5) . . ?
C42 N26 C41 124.3(5) . . ?
C43 N27 C44 112.4(6) . . ?
C43 N27 C42 122.3(5) . . ?
C44 N27 C42 125.1(6) . . ?
C43 N28 C45 112.8(5) . . ?
C43 N28 C46 122.7(5) . . ?
C45 N28 C46 124.3(5) . . ?
C47 N29 C48 112.3(5) . . ?
C47 N29 C46 122.7(5) . . ?
C48 N29 C46 124.9(5) . . ?
C47 N30 C49 113.2(5) . . ?
C47 N30 C50 123.2(5) . . ?
C49 N30 C50 123.3(5) . . ?
C1 O1 K3 129.1(3) . . ?
C1 O1 K1 127.9(3) . . ?
K3 O1 K1 102.96(13) . . ?
C7 O2 K1 130.3(3) . . ?
C13 O3 K1 133.5(3) . . ?
C19 O4 K1 128.3(3) . . ?
C25 O5 K1 132.0(4) . . ?
C4 O6 K2 120.3(3) . 2 ?
C4 O6 K3 138.8(3) . 2 ?
K2 O6 K3 100.19(12) 2 2 ?
C10 O7 K3 136.7(4) . 2 ?
C16 O8 K3 132.0(3) . 2 ?
C22 O9 K3 137.6(3) . 2 ?
C28 O10 K3 133.4(3) . 2 ?
C31 O11 K1 121.3(3) . . ?
C31 O11 K2 133.8(3) . . ?
K1 O11 K2 104.85(13) . . ?
C35 O12 K2 131.3(3) . . ?
C39 O13 K2 131.9(4) . . ?
C43 O14 K2 127.9(3) . . ?
C47 O15 K2 131.8(4) . . ?
C52 C51 C56 117.4(7) . . ?
C52 C51 H51 121.3 . . ?
C56 C51 H51 121.3 . . ?
C53 C52 C51 124.9(9) . . ?
C53 C52 H52 117.6 . . ?
C51 C52 H52 117.6 . . ?
C52 C53 C54 112.3(9) . . ?
C52 C53 O16 122.3(7) . . ?
C54 C53 O16 124.7(7) . . ?
C55 C54 C53 128.8(8) . . ?
C55 C54 H54 115.6 . . ?
C53 C54 H54 115.6 . . ?
C54 C55 C56 113.7(7) . . ?
C54 C55 H55 123.2 . . ?
C56 C55 H55 123.2 . . ?
C57 C56 C55 120.0(9) . . ?
C57 C56 C51 117.0(9) . . ?
C55 C56 C51 123.0(7) . . ?
C56 C57 O18 128.2(15) . . ?
C56 C57 O17 122.4(9) . . ?
O18 C57 O17 108.2(15) . . ?
C53 O16 H16 109.5 . . ?
C57 O17 H17 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1W K1 2.745(4) . ?
O1W K2 2.747(4) . ?
O1W K3 3.149(4) . ?
O2W K3 2.812(5) . ?
O4W O4W 0.953(19) 7_565 ?
O4W K2 3.275(10) . ?
K1 O5 2.676(4) . ?
K1 O11 2.687(4) . ?
K1 O3 2.727(4) . ?
K1 O1 2.785(4) . ?
K1 O2 2.798(4) . ?
K1 O4 2.804(4) . ?
K1 C31 3.488(5) . ?
K1 K2 4.3051(18) . ?
K1 K3 4.3314(18) . ?
K2 O13 2.725(4) . ?
K2 O11 2.744(4) . ?
K2 O6 2.747(4) 2_554 ?
K2 O12 2.776(4) . ?
K2 O14 2.789(4) . ?
K2 O15 2.811(4) . ?
K2 C4 3.528(6) 2_554 ?
K2 K3 4.2485(19) . ?
K3 O7 2.742(4) 2_554 ?
K3 O1 2.751(4) . ?
K3 O9 2.766(4) 2_554 ?
K3 O6 2.791(4) 2_554 ?
K3 O8 2.866(4) 2_554 ?
K3 O10 2.997(4) 2_554 ?
I2' I2' 1.75(6) 7_565 ?
I2' O7W 2.24(6) . ?
C1 O1 1.204(6) . ?
C1 N2 1.362(7) . ?
C1 N1 1.390(7) . ?
C2 N1 1.438(7) . ?
C2 N3 1.450(6) . ?
C2 C3 1.549(8) . ?
C2 H2 0.9800 . ?
C3 N4 1.452(7) . ?
C3 N2 1.468(7) . ?
C3 H3 0.9800 . ?
C4 O6 1.225(6) . ?
C4 N3 1.361(7) . ?
C4 N4 1.372(7) . ?
C4 K2 3.528(6) 2 ?
C5 N2 1.441(7) . ?
C5 N5 1.472(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N7 1.447(7) . ?
C6 N4 1.460(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O2 1.221(6) . ?
C7 N6 1.365(7) . ?
C7 N5 1.376(7) . ?
C8 N7 1.454(7) . ?
C8 N5 1.465(7) . ?
C8 C9 1.539(7) . ?
C8 H8 0.9800 . ?
C9 N6 1.448(7) . ?
C9 N8 1.459(6) . ?
C9 H9 0.9800 . ?
C10 O7 1.225(6) . ?
C10 N7 1.358(7) . ?
C10 N8 1.382(7) . ?
C11 N9 1.438(7) . ?
C11 N6 1.450(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N11 1.434(7) . ?
C12 N8 1.453(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O3 1.220(6) . ?
C13 N10 1.366(7) . ?
C13 N9 1.389(7) . ?
C14 N11 1.450(7) . ?
C14 N9 1.452(6) . ?
C14 C15 1.568(7) . ?
C14 H14 0.9800 . ?
C15 N10 1.440(7) . ?
C15 N12 1.463(6) . ?
C15 H15 0.9800 . ?
C16 O8 1.202(6) . ?
C16 N12 1.383(7) . ?
C16 N11 1.393(7) . ?
C17 N10 1.439(7) . ?
C17 N13 1.444(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N15 1.435(7) . ?
C18 N12 1.447(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O4 1.238(6) . ?
C19 N14 1.354(7) . ?
C19 N13 1.373(7) . ?
C20 N15 1.451(7) . ?
C20 N13 1.456(7) . ?
C20 C21 1.553(7) . ?
C20 H20 0.9800 . ?
C21 N14 1.450(7) . ?
C21 N16 1.464(7) . ?
C21 H21 0.9800 . ?
C22 O9 1.229(6) . ?
C22 N15 1.360(7) . ?
C22 N16 1.365(7) . ?
C23 N14 1.439(7) . ?
C23 N17 1.452(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N16 1.445(6) . ?
C24 N19 1.471(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O5 1.222(7) . ?
C25 N18 1.355(7) . ?
C25 N17 1.376(7) . ?
C26 N19 1.447(6) . ?
C26 N17 1.462(7) . ?
C26 C27 1.540(8) . ?
C26 H26 0.9800 . ?
C27 N20 1.438(7) . ?
C27 N18 1.468(7) . ?
C27 H27 0.9800 . ?
C28 O10 1.231(6) . ?
C28 N20 1.359(7) . ?
C28 N19 1.375(7) . ?
C29 N1 1.441(7) . ?
C29 N18 1.460(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N3 1.442(7) . ?
C30 N20 1.460(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O11 1.229(6) . ?
C31 N21 1.369(7) . ?
C31 N22 1.377(7) . ?
C32 N21 1.452(6) . ?
C32 N21 1.452(6) 7_565 ?
C32 C33 1.547(10) . ?
C32 H32 0.9800 . ?
C33 N22 1.454(6) . ?
C33 N22 1.454(6) 7_565 ?
C33 H33 0.9800 . ?
C34 N22 1.440(7) . ?
C34 N23 1.446(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O12 1.235(6) . ?
C35 N24 1.370(7) . ?
C35 N23 1.377(7) . ?
C36 N23 1.442(6) 7_565 ?
C36 N23 1.442(6) . ?
C36 C37 1.548(10) . ?
C36 H36 0.9800 . ?
C37 N24 1.439(6) . ?
C37 N24 1.439(6) 7_565 ?
C37 H37 0.9800 . ?
C38 N25 1.443(7) . ?
C38 N24 1.449(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 O13 1.234(6) . ?
C39 N25 1.356(7) . ?
C39 N26 1.371(7) . ?
C40 N25 1.451(6) 7_565 ?
C40 N25 1.451(6) . ?
C40 C41 1.539(11) . ?
C40 H40 0.9800 . ?
C41 N26 1.463(6) 7_565 ?
C41 N26 1.463(6) . ?
C41 H41 0.9800 . ?
C42 N26 1.439(7) . ?
C42 N27 1.461(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 O14 1.234(7) . ?
C43 N28 1.366(7) . ?
C43 N27 1.375(7) . ?
C44 N27 1.446(6) 7_565 ?
C44 N27 1.446(6) . ?
C44 C45 1.541(12) . ?
C44 H44 0.9800 . ?
C45 N28 1.451(6) 7_565 ?
C45 N28 1.451(6) . ?
C45 H45 0.9800 . ?
C46 N29 1.455(7) . ?
C46 N28 1.455(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 O15 1.231(7) . ?
C47 N30 1.359(7) . ?
C47 N29 1.372(7) . ?
C48 N29 1.442(6) . ?
C48 N29 1.442(6) 7_565 ?
C48 C49 1.578(11) . ?
C48 H48 0.9800 . ?
C49 N30 1.444(6) . ?
C49 N30 1.444(6) 7_565 ?
C49 H49 0.9800 . ?
C50 N21 1.442(6) . ?
C50 N30 1.463(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
O6 K2 2.747(4) 2 ?
O6 K3 2.791(4) 2 ?
O7 K3 2.742(4) 2 ?
O8 K3 2.866(4) 2 ?
O9 K3 2.766(4) 2 ?
O10 K3 2.997(4) 2 ?
C51 C52 1.388(2) . ?
C51 C56 1.394(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.385(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.390(2) . ?
C53 O16 1.433(9) . ?
C54 C55 1.388(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.391(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.297(18) . ?
C57 O18 1.318(12) . ?
C57 O17 1.337(19) . ?
O16 H16 0.8200 . ?
O17 H17 0.8200 . ?
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 0.494 0.750 0.250 1183 370 ' '
2 1.003 0.250 0.750 1183 374 ' '
