#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:53:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501430.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_4501430
loop_
_publ_author_name
'Chen, Kai'
'Feng, Xing'
'Liang, Li-Li'
'Zhang, Yun-Qian'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
_publ_section_title
;
 Coordination and Supramolecular Self-Assemblies of Alkali and Alkaline
 Earth Metal Ions to Cucurbit[5]uril in the Presence of Nitrophenol
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5712
_journal_paper_doi               10.1021/cg201272e
_journal_volume                  11
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C30 H38 K2 N20 O14, 2(C6 H5 N O3), 2(N O3), 2(H2 O)'
_chemical_formula_sum            'C42 H52 K2 N24 O28'
_chemical_formula_weight         1419.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 90.604(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.898(2)
_cell_length_b                   15.873(3)
_cell_length_c                   14.603(3)
_cell_measurement_temperature    273(2)
_cell_volume                     2757.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18644
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9233
_exptl_absorpt_correction_T_min  0.9104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;
;
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         8475
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0706P)²+1.8424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                8018
_reflns_number_total             8475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201272e_si_002.cif
_cod_data_source_block           complex12
_cod_original_cell_volume        2757.8(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4501430
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
O1W O 0.2379(2) 0.3800(3) 0.4627(2) 0.0596(10) Uani 1 1 d .
O2W O 0.6989(3) 0.0337(3) 0.7161(2) 0.0706(12) Uani 1 1 d .
O4W O 0.7543(2) 0.6733(2) 0.6911(3) 0.0579(9) Uani 1 1 d .
O5W O 0.2424(3) 0.3620(3) 0.2234(3) 0.0751(13) Uani 1 1 d .
K1 K 0.42966(6) 0.37517(5) 0.36772(5) 0.02890(18) Uani 1 1 d .
K2 K 1.07206(6) 0.28293(5) 0.33630(5) 0.03132(19) Uani 1 1 d .
C1 C 0.5480(3) 0.2543(2) 0.1663(2) 0.0236(7) Uani 1 1 d .
C2 C 0.7030(3) 0.2429(2) 0.0680(2) 0.0237(7) Uani 1 1 d .
H2 H 0.6970 0.2340 0.0018 0.028 Uiso 1 1 calc R
C3 C 0.6889(3) 0.1590(2) 0.1219(2) 0.0228(7) Uani 1 1 d .
H3 H 0.6743 0.1116 0.0805 0.027 Uiso 1 1 calc R
C4 C 0.8672(3) 0.2157(2) 0.1548(2) 0.0225(7) Uani 1 1 d .
C5 C 0.5411(3) 0.1138(2) 0.2389(2) 0.0243(7) Uani 1 1 d .
H5A H 0.5496 0.0586 0.2115 0.029 Uiso 1 1 calc R
H5B H 0.4613 0.1259 0.2418 0.029 Uiso 1 1 calc R
C6 C 0.8251(3) 0.0800(2) 0.2284(2) 0.0263(7) Uani 1 1 d .
H6A H 0.7898 0.0292 0.2048 0.032 Uiso 1 1 calc R
H6B H 0.9058 0.0716 0.2271 0.032 Uiso 1 1 calc R
C7 C 0.5471(3) 0.1611(2) 0.4002(2) 0.0227(7) Uani 1 1 d .
C8 C 0.6846(3) 0.0626(2) 0.3603(2) 0.0231(7) Uani 1 1 d .
H8 H 0.6735 0.0021 0.3503 0.028 Uiso 1 1 calc R
C9 C 0.6964(3) 0.0838(2) 0.4636(2) 0.0242(7) Uani 1 1 d .
H9 H 0.6790 0.0351 0.5021 0.029 Uiso 1 1 calc R
C10 C 0.8667(3) 0.1141(2) 0.3897(2) 0.0231(7) Uani 1 1 d .
C11 C 0.5818(3) 0.1802(2) 0.5661(2) 0.0235(7) Uani 1 1 d .
H11A H 0.5953 0.1352 0.6099 0.028 Uiso 1 1 calc R
H11B H 0.5016 0.1913 0.5647 0.028 Uiso 1 1 calc R
C12 C 0.8626(3) 0.1396(2) 0.5564(2) 0.0252(7) Uani 1 1 d .
H12A H 0.9433 0.1314 0.5539 0.030 Uiso 1 1 calc R
H12B H 0.8348 0.1059 0.6068 0.030 Uiso 1 1 calc R
C13 C 0.6020(3) 0.3349(2) 0.5776(2) 0.0218(7) Uani 1 1 d .
C14 C 0.7532(3) 0.2558(2) 0.6361(2) 0.0222(7) Uani 1 1 d .
H14 H 0.7561 0.2260 0.6948 0.027 Uiso 1 1 calc R
C15 C 0.7774(3) 0.3513(2) 0.6487(2) 0.0219(7) Uani 1 1 d .
H15 H 0.7845 0.3666 0.7135 0.026 Uiso 1 1 calc R
C16 C 0.9203(3) 0.2894(2) 0.5612(2) 0.0228(7) Uani 1 1 d .
C17 C 0.6590(3) 0.4809(2) 0.6053(2) 0.0225(7) Uani 1 1 d .
H17A H 0.6928 0.5055 0.6598 0.027 Uiso 1 1 calc R
H17B H 0.5785 0.4897 0.6086 0.027 Uiso 1 1 calc R
C18 C 0.9397(3) 0.4409(2) 0.5894(2) 0.0216(7) Uani 1 1 d .
H18A H 1.0194 0.4302 0.5824 0.026 Uiso 1 1 calc R
H18B H 0.9304 0.4740 0.6447 0.026 Uiso 1 1 calc R
C19 C 0.6360(3) 0.5368(2) 0.4484(2) 0.0193(7) Uani 1 1 d .
C20 C 0.8141(3) 0.5559(2) 0.5176(2) 0.0202(7) Uani 1 1 d .
H20 H 0.8327 0.5974 0.5650 0.024 Uiso 1 1 calc R
C21 C 0.8147(2) 0.5958(2) 0.4198(2) 0.0183(6) Uani 1 1 d .
H21 H 0.8308 0.6563 0.4217 0.022 Uiso 1 1 calc R
C22 C 0.9527(2) 0.4897(2) 0.4282(2) 0.0191(7) Uani 1 1 d .
C23 C 0.6600(3) 0.6040(2) 0.2969(2) 0.0199(7) Uani 1 1 d .
H23A H 0.6931 0.6579 0.2814 0.024 Uiso 1 1 calc R
H23B H 0.5793 0.6117 0.3000 0.024 Uiso 1 1 calc R
C24 C 0.9441(3) 0.5683(2) 0.2824(2) 0.0215(7) Uani 1 1 d .
H24A H 1.0239 0.5558 0.2808 0.026 Uiso 1 1 calc R
H24B H 0.9351 0.6282 0.2716 0.026 Uiso 1 1 calc R
C25 C 0.6077(3) 0.4861(2) 0.1946(2) 0.0224(7) Uani 1 1 d .
C26 C 0.7823(3) 0.5483(2) 0.1670(2) 0.0200(7) Uani 1 1 d .
H26 H 0.7889 0.6035 0.1373 0.024 Uiso 1 1 calc R
C27 C 0.7602(3) 0.4761(2) 0.0954(2) 0.0218(7) Uani 1 1 d .
H27 H 0.7586 0.4982 0.0327 0.026 Uiso 1 1 calc R
C28 C 0.9292(3) 0.4487(2) 0.1746(2) 0.0210(7) Uani 1 1 d .
C29 C 0.5880(3) 0.3800(2) 0.0721(2) 0.0242(7) Uani 1 1 d .
H29A H 0.5084 0.3910 0.0792 0.029 Uiso 1 1 calc R
H29B H 0.6048 0.3843 0.0074 0.029 Uiso 1 1 calc R
C30 C 0.8716(3) 0.3435(2) 0.0584(2) 0.0221(7) Uani 1 1 d .
H30A H 0.8457 0.3522 -0.0041 0.027 Uiso 1 1 calc R
H30B H 0.9516 0.3319 0.0566 0.027 Uiso 1 1 calc R
N1 N 0.6113(2) 0.29494(19) 0.10211(19) 0.0238(6) Uani 1 1 d .
N2 N 0.5931(2) 0.1753(2) 0.1803(2) 0.0264(6) Uani 1 1 d .
N3 N 0.8150(2) 0.27112(19) 0.09533(19) 0.0245(6) Uani 1 1 d .
N4 N 0.7961(2) 0.14960(19) 0.1691(2) 0.0248(6) Uani 1 1 d .
N5 N 0.5864(2) 0.1111(2) 0.33163(19) 0.0239(6) Uani 1 1 d .
N6 N 0.6161(2) 0.15194(19) 0.47637(18) 0.0216(6) Uani 1 1 d .
N7 N 0.7914(2) 0.0918(2) 0.32225(19) 0.0251(6) Uani 1 1 d .
N8 N 0.8133(2) 0.10861(19) 0.47275(19) 0.0231(6) Uani 1 1 d .
N9 N 0.6401(2) 0.25531(19) 0.59720(19) 0.0230(6) Uani 1 1 d .
N10 N 0.6808(2) 0.39190(19) 0.60553(19) 0.0233(6) Uani 1 1 d .
N11 N 0.8406(2) 0.22778(19) 0.57622(19) 0.0232(6) Uani 1 1 d .
N12 N 0.8832(2) 0.36191(19) 0.60078(18) 0.0237(6) Uani 1 1 d .
N13 N 0.7008(2) 0.52523(19) 0.52597(18) 0.0229(6) Uani 1 1 d .
N14 N 0.7015(2) 0.57837(19) 0.38574(18) 0.0214(6) Uani 1 1 d .
N15 N 0.8998(2) 0.49017(19) 0.51128(18) 0.0225(6) Uani 1 1 d .
N16 N 0.9024(2) 0.54851(18) 0.37297(18) 0.0199(6) Uani 1 1 d .
N17 N 0.6846(2) 0.54379(18) 0.22417(18) 0.0208(6) Uani 1 1 d .
N18 N 0.6512(2) 0.4444(2) 0.12147(18) 0.0228(6) Uani 1 1 d .
N19 N 0.8878(2) 0.5222(2) 0.20910(19) 0.0231(6) Uani 1 1 d .
N20 N 0.8541(2) 0.4198(2) 0.10960(18) 0.0239(6) Uani 1 1 d .
O1 O 0.46473(19) 0.28299(17) 0.20307(16) 0.0289(5) Uani 1 1 d .
O2 O 0.4630(2) 0.20547(17) 0.39718(17) 0.0285(5) Uani 1 1 d .
O3 O 0.50968(19) 0.35201(16) 0.54342(16) 0.0265(5) Uani 1 1 d .
O4 O 0.53810(19) 0.51711(16) 0.43806(16) 0.0258(5) Uani 1 1 d .
O5 O 0.51377(19) 0.47425(16) 0.22740(16) 0.0263(5) Uani 1 1 d .
O6 O 0.96121(19) 0.22371(17) 0.18660(17) 0.0286(6) Uani 1 1 d .
O7 O 0.96443(18) 0.13326(16) 0.37889(16) 0.0269(5) Uani 1 1 d .
O8 O 1.00844(18) 0.27923(17) 0.52137(16) 0.0269(5) Uani 1 1 d .
O9 O 1.03222(19) 0.44559(16) 0.40689(15) 0.0257(5) Uani 1 1 d .
O10 O 1.01685(19) 0.41492(17) 0.19599(16) 0.0282(6) Uani 1 1 d .
C31 C 0.9248(3) 0.1724(3) 0.8966(3) 0.0352(9) Uani 1 1 d .
C32 C 1.0193(3) 0.1794(3) 0.9538(3) 0.0394(10) Uani 1 1 d .
H32 H 1.0654 0.2265 0.9499 0.047 Uiso 1 1 calc R
C33 C 1.0442(3) 0.1169(3) 1.0156(3) 0.0429(11) Uani 1 1 d .
H33 H 1.1070 0.1227 1.0535 0.051 Uiso 1 1 calc R
C34 C 0.9782(4) 0.0452(3) 1.0232(3) 0.0433(11) Uani 1 1 d .
H34 H 0.9959 0.0025 1.0644 0.052 Uiso 1 1 calc R
C35 C 0.8851(4) 0.0406(3) 0.9664(3) 0.0391(10) Uani 1 1 d .
C36 C 0.8564(3) 0.1032(3) 0.9039(3) 0.0397(10) Uani 1 1 d .
H36 H 0.7921 0.0983 0.8676 0.048 Uiso 1 1 calc R
N21 N 0.8114(4) -0.0331(3) 0.9714(3) 0.0518(10) Uani 1 1 d .
O11 O 0.8927(3) 0.2321(2) 0.8342(2) 0.0515(8) Uani 1 1 d .
H11 H 0.9384 0.2707 0.8346 0.077 Uiso 1 1 calc R
O12 O 0.8513(3) -0.0998(3) 1.0033(3) 0.0720(11) Uani 1 1 d .
O13 O 0.7139(3) -0.0270(3) 0.9442(3) 0.0710(11) Uani 1 1 d .
C37 C 0.3896(3) 0.1954(3) 0.9795(3) 0.0345(9) Uani 1 1 d .
C38 C 0.3749(3) 0.2736(3) 0.9394(3) 0.0332(8) Uani 1 1 d .
H38 H 0.3205 0.3107 0.9605 0.040 Uiso 1 1 calc R
C39 C 0.4426(3) 0.2953(2) 0.8676(2) 0.0298(8) Uani 1 1 d .
C40 C 0.5268(3) 0.2439(3) 0.8334(3) 0.0374(9) Uani 1 1 d .
H40 H 0.5716 0.2606 0.7849 0.045 Uiso 1 1 calc R
C41 C 0.5403(3) 0.1659(3) 0.8757(3) 0.0406(10) Uani 1 1 d .
H41 H 0.5958 0.1294 0.8552 0.049 Uiso 1 1 calc R
C42 C 0.4734(3) 0.1416(3) 0.9474(3) 0.0379(9) Uani 1 1 d .
H42 H 0.4840 0.0892 0.9746 0.046 Uiso 1 1 calc R
N22 N 0.4268(3) 0.3800(2) 0.8259(2) 0.0364(8) Uani 1 1 d .
O14 O 0.3204(3) 0.1746(2) 1.0504(2) 0.0568(9) Uani 1 1 d .
H14A H 0.3352 0.1269 1.0682 0.085 Uiso 1 1 calc R
O15 O 0.4730(3) 0.3943(2) 0.75331(19) 0.0522(8) Uani 1 1 d .
O16 O 0.3682(3) 0.4301(2) 0.8656(2) 0.0573(9) Uani 1 1 d .
N23 N 0.1186(4) 0.3365(3) 0.7641(3) 0.0559(11) Uani 1 1 d .
O17 O 0.1741(3) 0.3869(2) 0.7171(3) 0.0621(10) Uani 1 1 d .
O18 O 0.1496(3) 0.2626(2) 0.7724(2) 0.0540(8) Uani 1 1 d .
O19 O 0.0240(3) 0.3630(3) 0.7980(3) 0.0769(12) Uani 1 1 d .
N24 N 0.2910(4) -0.0205(3) 0.1427(2) 0.0466(10) Uani 1 1 d .
O20 O 0.2837(3) -0.0980(2) 0.1368(2) 0.0586(9) Uani 1 1 d .
O21 O 0.3707(3) 0.0164(3) 0.1039(2) 0.0592(9) Uani 1 1 d .
O22 O 0.2177(4) 0.0203(3) 0.1861(3) 0.0766(12) 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'
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
K1 O1W K2 102.54(12) . 1_455
K2 O5W K1 98.36(11) 1_455 .
O1W K1 O3 79.02(9) . .
O1W K1 O2 93.98(11) . .
O3 K1 O2 71.10(8) . .
O1W K1 O5 132.83(10) . .
O3 K1 O5 129.76(8) . .
O2 K1 O5 128.03(8) . .
O1W K1 O4 100.31(11) . .
O3 K1 O4 67.05(7) . .
O2 K1 O4 131.85(7) . .
O5 K1 O4 69.22(7) . .
O1W K1 O1 125.72(11) . .
O3 K1 O1 131.76(8) . .
O2 K1 O1 66.90(8) . .
O5 K1 O1 67.11(8) . .
O4 K1 O1 130.91(8) . .
O1W K1 O5W 74.99(10) . .
O3 K1 O5W 151.15(9) . .
O2 K1 O5W 98.25(11) . .
O5 K1 O5W 78.22(8) . .
O4 K1 O5W 129.82(11) . .
O1 K1 O5W 59.69(10) . .
O1W K1 O2W 76.60(11) . 2_656
O3 K1 O2W 128.63(9) . 2_656
O2 K1 O2W 154.24(10) . 2_656
O5 K1 O2W 56.23(9) . 2_656
O4 K1 O2W 73.82(10) . 2_656
O1 K1 O2W 98.95(9) . 2_656
O5W K1 O2W 56.32(12) . 2_656
O1W K1 K2 42.02(9) . 1_455
O3 K1 K2 111.57(5) . 1_455
O2 K1 K2 80.39(5) . 1_455
O5 K1 K2 117.04(5) . 1_455
O4 K1 K2 136.98(5) . 1_455
O1 K1 K2 83.92(5) . 1_455
O5W K1 K2 39.59(7) . 1_455
O2W K1 K2 76.64(9) 2_656 1_455
O6 K2 O4W 91.34(10) . 2_746
O6 K2 O7 70.22(8) . .
O4W K2 O7 80.73(9) 2_746 .
O6 K2 O8 129.34(8) . .
O4W K2 O8 109.78(9) 2_746 .
O7 K2 O8 68.73(8) . .
O6 K2 O9 122.00(8) . .
O4W K2 O9 139.99(10) 2_746 .
O7 K2 O9 128.48(8) . .
O8 K2 O9 67.69(8) . .
O6 K2 O5W 91.62(10) . 1_655
O4W K2 O5W 70.11(12) 2_746 1_655
O7 K2 O5W 145.33(12) . 1_655
O8 K2 O5W 138.50(11) . 1_655
O9 K2 O5W 86.17(12) . 1_655
O6 K2 O10 65.78(8) . .
O4W K2 O10 120.35(9) 2_746 .
O7 K2 O10 130.81(7) . .
O8 K2 O10 127.70(8) . .
O9 K2 O10 64.78(7) . .
O5W K2 O10 57.34(9) 1_655 .
O6 K2 O1W 162.72(9) . 1_655
O4W K2 O1W 85.78(11) 2_746 1_655
O7 K2 O1W 125.82(8) . 1_655
O8 K2 O1W 67.30(7) . 1_655
O9 K2 O1W 55.63(8) . 1_655
O5W K2 O1W 71.37(11) 1_655 1_655
O10 K2 O1W 101.13(9) . 1_655
O6 K2 K1 130.11(6) . 1_655
O4W K2 K1 60.58(8) 2_746 1_655
O7 K2 K1 133.75(5) . 1_655
O8 K2 K1 99.89(5) . 1_655
O9 K2 K1 80.10(5) . 1_655
O5W K2 K1 42.05(7) 1_655 1_655
O10 K2 K1 92.42(5) . 1_655
O1W K2 K1 35.45(6) 1_655 1_655
O1 C1 N1 125.5(3) . .
O1 C1 N2 126.2(3) . .
N1 C1 N2 108.3(3) . .
N3 C2 N1 114.6(3) . .
N3 C2 C3 103.2(3) . .
N1 C2 C3 103.1(3) . .
N3 C2 H2 111.8 . .
N1 C2 H2 111.8 . .
C3 C2 H2 111.8 . .
N4 C3 N2 115.6(3) . .
N4 C3 C2 103.3(3) . .
N2 C3 C2 103.5(3) . .
N4 C3 H3 111.3 . .
N2 C3 H3 111.3 . .
C2 C3 H3 111.3 . .
O6 C4 N4 126.4(3) . .
O6 C4 N3 125.5(3) . .
N4 C4 N3 108.1(3) . .
N2 C5 N5 114.6(3) . .
N2 C5 H5A 108.6 . .
N5 C5 H5A 108.6 . .
N2 C5 H5B 108.6 . .
N5 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
N7 C6 N4 113.8(3) . .
N7 C6 H6A 108.8 . .
N4 C6 H6A 108.8 . .
N7 C6 H6B 108.8 . .
N4 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O2 C7 N5 126.4(3) . .
O2 C7 N6 124.6(3) . .
N5 C7 N6 108.9(3) . .
N5 C8 N7 114.8(3) . .
N5 C8 C9 103.2(3) . .
N7 C8 C9 103.3(3) . .
N5 C8 H8 111.6 . .
N7 C8 H8 111.6 . .
C9 C8 H8 111.6 . .
N8 C9 N6 114.6(3) . .
N8 C9 C8 103.0(3) . .
N6 C9 C8 103.5(3) . .
N8 C9 H9 111.7 . .
N6 C9 H9 111.7 . .
C8 C9 H9 111.7 . .
O7 C10 N7 126.2(3) . .
O7 C10 N8 125.6(3) . .
N7 C10 N8 108.2(3) . .
N6 C11 N9 113.5(3) . .
N6 C11 H11A 108.9 . .
N9 C11 H11A 108.9 . .
N6 C11 H11B 108.9 . .
N9 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N8 C12 N11 115.2(3) . .
N8 C12 H12A 108.5 . .
N11 C12 H12A 108.5 . .
N8 C12 H12B 108.5 . .
N11 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
O3 C13 N10 125.6(3) . .
O3 C13 N9 125.4(3) . .
N10 C13 N9 108.9(3) . .
N11 C14 N9 115.6(3) . .
N11 C14 C15 103.9(3) . .
N9 C14 C15 102.8(3) . .
N11 C14 H14 111.3 . .
N9 C14 H14 111.3 . .
C15 C14 H14 111.3 . .
N10 C15 N12 115.1(3) . .
N10 C15 C14 103.7(3) . .
N12 C15 C14 102.5(3) . .
N10 C15 H15 111.7 . .
N12 C15 H15 111.7 . .
C14 C15 H15 111.7 . .
O8 C16 N12 126.9(3) . .
O8 C16 N11 125.4(3) . .
N12 C16 N11 107.7(3) . .
N10 C17 N13 114.6(3) . .
N10 C17 H17A 108.6 . .
N13 C17 H17A 108.6 . .
N10 C17 H17B 108.6 . .
N13 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
N12 C18 N15 114.2(3) . .
N12 C18 H18A 108.7 . .
N15 C18 H18A 108.7 . .
N12 C18 H18B 108.7 . .
N15 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
O4 C19 N13 126.6(3) . .
O4 C19 N14 126.2(3) . .
N13 C19 N14 107.1(3) . .
N13 C20 N15 114.7(3) . .
N13 C20 C21 103.2(2) . .
N15 C20 C21 102.8(2) . .
N13 C20 H20 111.8 . .
N15 C20 H20 111.8 . .
C21 C20 H20 111.8 . .
N14 C21 N16 113.9(3) . .
N14 C21 C20 102.9(2) . .
N16 C21 C20 103.3(2) . .
N14 C21 H21 112.0 . .
N16 C21 H21 112.0 . .
C20 C21 H21 112.0 . .
O9 C22 N16 125.3(3) . .
O9 C22 N15 126.3(3) . .
N16 C22 N15 108.4(3) . .
N14 C23 N17 113.6(3) . .
N14 C23 H23A 108.8 . .
N17 C23 H23A 108.8 . .
N14 C23 H23B 108.8 . .
N17 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
N16 C24 N19 113.7(3) . .
N16 C24 H24A 108.8 . .
N19 C24 H24A 108.8 . .
N16 C24 H24B 108.8 . .
N19 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
O5 C25 N17 125.9(3) . .
O5 C25 N18 125.7(3) . .
N17 C25 N18 108.4(3) . .
N17 C26 N19 116.1(3) . .
N17 C26 C27 102.6(3) . .
N19 C26 C27 102.2(3) . .
N17 C26 H26 111.7 . .
N19 C26 H26 111.7 . .
C27 C26 H26 111.7 . .
N20 C27 N18 116.1(3) . .
N20 C27 C26 103.4(2) . .
N18 C27 C26 102.9(2) . .
N20 C27 H27 111.3 . .
N18 C27 H27 111.3 . .
C26 C27 H27 111.3 . .
O10 C28 N19 126.6(3) . .
O10 C28 N20 125.6(3) . .
N19 C28 N20 107.8(3) . .
N1 C29 N18 114.1(3) . .
N1 C29 H29A 108.7 . .
N18 C29 H29A 108.7 . .
N1 C29 H29B 108.7 . .
N18 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
N3 C30 N20 114.0(3) . .
N3 C30 H30A 108.8 . .
N20 C30 H30A 108.8 . .
N3 C30 H30B 108.8 . .
N20 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
C1 N1 C29 122.8(3) . .
C1 N1 C2 112.6(3) . .
C29 N1 C2 124.6(3) . .
C1 N2 C5 122.3(3) . .
C1 N2 C3 112.4(3) . .
C5 N2 C3 124.9(3) . .
C4 N3 C30 122.4(3) . .
C4 N3 C2 112.3(3) . .
C30 N3 C2 125.0(3) . .
C4 N4 C6 122.4(3) . .
C4 N4 C3 113.1(3) . .
C6 N4 C3 124.5(3) . .
C7 N5 C5 122.7(3) . .
C7 N5 C8 112.1(3) . .
C5 N5 C8 124.9(3) . .
C7 N6 C11 121.6(3) . .
C7 N6 C9 111.1(3) . .
C11 N6 C9 122.5(3) . .
C10 N7 C6 122.0(3) . .
C10 N7 C8 111.8(3) . .
C6 N7 C8 124.7(3) . .
C10 N8 C12 122.7(3) . .
C10 N8 C9 112.7(3) . .
C12 N8 C9 123.6(3) . .
C13 N9 C11 122.4(3) . .
C13 N9 C14 112.3(3) . .
C11 N9 C14 124.3(3) . .
C13 N10 C17 121.9(3) . .
C13 N10 C15 111.9(3) . .
C17 N10 C15 125.3(3) . .
C16 N11 C14 112.3(3) . .
C16 N11 C12 121.6(3) . .
C14 N11 C12 123.5(3) . .
C16 N12 C18 122.3(3) . .
C16 N12 C15 113.1(3) . .
C18 N12 C15 124.4(3) . .
C19 N13 C20 113.7(3) . .
C19 N13 C17 121.9(3) . .
C20 N13 C17 124.2(3) . .
C19 N14 C23 122.9(3) . .
C19 N14 C21 113.0(3) . .
C23 N14 C21 124.1(3) . .
C22 N15 C18 122.7(3) . .
C22 N15 C20 112.6(3) . .
C18 N15 C20 123.7(3) . .
C22 N16 C24 122.2(3) . .
C22 N16 C21 112.6(3) . .
C24 N16 C21 124.7(3) . .
C25 N17 C26 113.2(3) . .
C25 N17 C23 122.1(3) . .
C26 N17 C23 123.9(3) . .
C25 N18 C27 112.7(3) . .
C25 N18 C29 122.0(3) . .
C27 N18 C29 125.1(3) . .
C28 N19 C26 113.6(3) . .
C28 N19 C24 122.4(3) . .
C26 N19 C24 123.9(3) . .
C28 N20 C30 122.8(3) . .
C28 N20 C27 112.9(3) . .
C30 N20 C27 124.2(3) . .
C1 O1 K1 133.6(2) . .
C7 O2 K1 133.2(2) . .
C13 O3 K1 134.9(2) . .
C19 O4 K1 134.0(2) . .
C25 O5 K1 135.0(2) . .
C4 O6 K2 141.7(2) . .
C10 O7 K2 133.6(2) . .
C16 O8 K2 134.3(2) . .
C22 O9 K2 138.8(2) . .
C28 O10 K2 131.9(2) . .
O11 C31 C36 116.4(4) . .
O11 C31 C32 124.2(4) . .
C36 C31 C32 119.4(4) . .
C33 C32 C31 120.2(4) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C32 C33 C34 121.8(4) . .
C32 C33 H33 119.1 . .
C34 C33 H33 119.1 . .
C35 C34 C33 116.6(4) . .
C35 C34 H34 121.7 . .
C33 C34 H34 121.7 . .
C34 C35 C36 123.2(4) . .
C34 C35 N21 119.4(4) . .
C36 C35 N21 117.5(4) . .
C31 C36 C35 118.8(4) . .
C31 C36 H36 120.6 . .
C35 C36 H36 120.6 . .
O13 N21 O12 122.8(5) . .
O13 N21 C35 119.1(4) . .
O12 N21 C35 118.1(4) . .
C31 O11 H11 109.5 . .
O14 C37 C38 117.5(4) . .
O14 C37 C42 122.9(4) . .
C38 C37 C42 119.6(4) . .
C39 C38 C37 118.4(4) . .
C39 C38 H38 120.8 . .
C37 C38 H38 120.8 . .
C38 C39 C40 124.0(4) . .
C38 C39 N22 117.8(3) . .
C40 C39 N22 118.2(3) . .
C39 C40 C41 116.3(4) . .
C39 C40 H40 121.8 . .
C41 C40 H40 121.8 . .
C42 C41 C40 121.4(4) . .
C42 C41 H41 119.3 . .
C40 C41 H41 119.3 . .
C41 C42 C37 120.3(4) . .
C41 C42 H42 119.9 . .
C37 C42 H42 119.9 . .
O16 N22 O15 124.1(4) . .
O16 N22 C39 118.0(3) . .
O15 N22 C39 118.0(3) . .
C37 O14 H14A 109.5 . .
O18 N23 O17 120.3(4) . .
O18 N23 O19 121.8(5) . .
O17 N23 O19 117.8(5) . .
O20 N24 O21 119.1(4) . .
O20 N24 O22 119.8(4) . .
O21 N24 O22 121.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W K1 2.684(3) .
O1W K2 3.098(4) 1_455
O2W K1 3.184(4) 2_646
O4W K2 2.734(3) 2_756
O5W K2 2.910(4) 1_455
O5W K1 3.059(4) .
K1 O3 2.752(2) .
K1 O2 2.756(3) .
K1 O5 2.778(3) .
K1 O4 2.787(3) .
K1 O1 2.849(3) .
K1 O2W 3.183(4) 2_656
K1 K2 4.5183(13) 1_455
K2 O6 2.710(3) .
K2 O4W 2.734(3) 2_746
K2 O7 2.773(3) .
K2 O8 2.815(2) .
K2 O9 2.822(3) .
K2 O5W 2.910(4) 1_655
K2 O10 2.998(3) .
K2 O1W 3.098(4) 1_655
K2 K1 4.5183(13) 1_655
C1 O1 1.220(4) .
C1 N1 1.370(5) .
C1 N2 1.379(5) .
C2 N3 1.458(4) .
C2 N1 1.460(4) .
C2 C3 1.556(5) .
C2 H2 0.9800 .
C3 N4 1.451(4) .
C3 N2 1.453(4) .
C3 H3 0.9800 .
C4 O6 1.213(4) .
C4 N4 1.365(5) .
C4 N3 1.379(5) .
C5 N2 1.441(5) .
C5 N5 1.453(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N7 1.444(5) .
C6 N4 1.444(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O2 1.224(4) .
C7 N5 1.365(5) .
C7 N6 1.383(4) .
C8 N5 1.457(4) .
C8 N7 1.467(4) .
C8 C9 1.551(5) .
C8 H8 0.9800 .
C9 N8 1.451(4) .
C9 N6 1.456(5) .
C9 H9 0.9800 .
C10 O7 1.214(4) .
C10 N7 1.371(4) .
C10 N8 1.377(4) .
C11 N6 1.448(4) .
C11 N9 1.450(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N8 1.436(5) .
C12 N11 1.453(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O3 1.232(4) .
C13 N10 1.363(4) .
C13 N9 1.371(5) .
C14 N11 1.437(4) .
C14 N9 1.455(4) .
C14 C15 1.553(5) .
C14 H14 0.9800 .
C15 N10 1.455(4) .
C15 N12 1.456(4) .
C15 H15 0.9800 .
C16 O8 1.215(4) .
C16 N12 1.364(5) .
C16 N11 1.382(5) .
C17 N10 1.437(5) .
C17 N13 1.447(4) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N12 1.433(5) .
C18 N15 1.459(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O4 1.214(4) .
C19 N13 1.376(4) .
C19 N14 1.377(4) .
C20 N13 1.440(4) .
C20 N15 1.462(4) .
C20 C21 1.561(4) .
C20 H20 0.9800 .
C21 N14 1.457(4) .
C21 N16 1.461(4) .
C21 H21 0.9800 .
C22 O9 1.221(4) .
C22 N16 1.367(4) .
C22 N15 1.373(4) .
C23 N14 1.442(4) .
C23 N17 1.460(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N16 1.452(4) .
C24 N19 1.454(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 O5 1.235(4) .
C25 N17 1.362(4) .
C25 N18 1.363(5) .
C26 N17 1.441(4) .
C26 N19 1.452(4) .
C26 C27 1.572(5) .
C26 H26 0.9800 .
C27 N20 1.444(4) .
C27 N18 1.446(4) .
C27 H27 0.9800 .
C28 O10 1.211(4) .
C28 N19 1.366(5) .
C28 N20 1.375(4) .
C29 N1 1.445(5) .
C29 N18 1.456(4) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N3 1.439(5) .
C30 N20 1.440(5) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 O11 1.365(6) .
C31 C36 1.371(6) .
C31 C32 1.398(6) .
C32 C33 1.371(7) .
C32 H32 0.9300 .
C33 C34 1.387(7) .
C33 H33 0.9300 .
C34 C35 1.378(6) .
C34 H34 0.9300 .
C35 C36 1.390(7) .
C35 N21 1.464(6) .
C36 H36 0.9300 .
N21 O13 1.226(5) .
N21 O12 1.248(6) .
O11 H11 0.8200 .
C37 O14 1.370(5) .
C37 C38 1.383(6) .
C37 C42 1.398(6) .
C38 C39 1.372(5) .
C38 H38 0.9300 .
C39 C40 1.389(6) .
C39 N22 1.487(5) .
C40 C41 1.392(7) .
C40 H40 0.9300 .
C41 C42 1.377(7) .
C41 H41 0.9300 .
C42 H42 0.9300 .
N22 O16 1.210(5) .
N22 O15 1.221(4) .
O14 H14A 0.8200 .
N23 O18 1.235(5) .
N23 O17 1.246(6) .
N23 O19 1.305(6) .
N24 O20 1.236(5) .
N24 O21 1.254(5) .
N24 O22 1.261(6) .
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 0.247 0.833 0.653 29 7 ' '
2 0.312 0.274 0.605 10 9 ' '
3 0.687 0.774 0.395 10 9 ' '
4 0.751 0.333 0.347 29 7 ' '
