#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/88/4508882.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508882
loop_
_publ_author_name
'Liu, Jing-Xin'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Molecular Capsules Based on Cucurbit[5]uril Encapsulating
 “Naked” Anion Chlorine
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2611
_journal_paper_doi               10.1021/cg060424q
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C62 H60 Cl5 K4 N42 O42.5'
_chemical_formula_weight         2407.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 117.475(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.290(6)
_cell_length_b                   19.372(4)
_cell_length_c                   17.489(3)
_cell_measurement_temperature    123(2)
_cell_volume                     9405(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30999
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.448
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4908
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0868P)²+55.5864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                7091
_reflns_number_total             7909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060424qsup1.cif
_cod_data_source_block           p
_cod_original_formula_sum        'C62 H60 Cl5 K4 N42 O42.50'
_cod_database_code               4508882
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
K1 K 0.37198(6) 0.0000 0.36668(11) 0.0314(4) Uani 1 2 d S
K2 K 0.26751(5) 0.0000 -0.03041(9) 0.0207(3) Uani 1 2 d S
K3 K 0.12748(5) 0.0000 0.66039(8) 0.0218(3) Uani 1 2 d S
K4 K 0.22818(4) 0.0000 0.43691(8) 0.0178(3) Uani 1 2 d S
Cl1 Cl 0.31813(7) 0.0000 0.16653(11) 0.0387(4) Uani 1 2 d S
Cl2 Cl 0.17942(6) 0.0000 0.55040(11) 0.0343(4) Uani 1 2 d S
Cl3 Cl 0.05920(6) 0.5000 0.14970(13) 0.0433(5) Uani 1 2 d S
Cl4 Cl 0.36188(4) 0.24933(7) -0.16152(9) 0.0400(3) Uani 1 1 d .
O1 O 0.28257(13) 0.0000 0.3491(2) 0.0143(8) Uani 1 2 d S
O2 O 0.23924(10) 0.13471(14) -0.03975(17) 0.0163(6) Uani 1 1 d .
O3 O 0.34053(10) 0.13464(15) 0.35326(17) 0.0172(6) Uani 1 1 d .
O4 O 0.43736(11) 0.07983(16) 0.35086(18) 0.0217(6) Uani 1 1 d .
O5 O 0.17976(14) 0.0000 -0.0397(2) 0.0169(8) Uani 1 2 d S
O6 O 0.33560(10) 0.08153(15) -0.03925(17) 0.0162(6) Uani 1 1 d .
O7 O 0.16020(10) 0.08202(15) 0.31831(17) 0.0166(6) Uani 1 1 d .
O8 O 0.21506(14) 0.0000 0.7922(2) 0.0143(8) Uani 1 2 d S
O9 O 0.06026(10) 0.08399(14) 0.54497(17) 0.0157(6) Uani 1 1 d .
O10 O 0.15667(10) 0.13606(15) 0.70112(17) 0.0162(6) Uani 1 1 d .
O11 O 0.25671(10) 0.13407(14) 0.47398(17) 0.0154(6) Uani 1 1 d .
O12 O 0.31868(14) 0.0000 0.5720(2) 0.0157(8) Uani 1 2 d S
O13 O 0.0763(2) 0.1537(4) 0.8222(5) 0.098(2) Uani 1 1 d .
N1 N 0.22478(12) 0.05665(17) 0.2322(2) 0.0139(7) Uani 1 1 d .
N2 N 0.45162(12) 0.06204(18) 0.2351(2) 0.0169(7) Uani 1 1 d .
N3 N 0.40963(13) 0.15369(17) 0.2358(2) 0.0175(7) Uani 1 1 d .
N4 N 0.36754(12) 0.15315(18) 0.0790(2) 0.0160(7) Uani 1 1 d .
N5 N 0.29397(12) 0.19584(17) 0.0762(2) 0.0153(7) Uani 1 1 d .
N6 N 0.17987(12) 0.05708(17) 0.0756(2) 0.0151(7) Uani 1 1 d .
N7 N 0.26778(12) 0.16275(17) 0.2377(2) 0.0152(7) Uani 1 1 d .
N8 N 0.40970(12) 0.06264(17) 0.0771(2) 0.0156(7) Uani 1 1 d .
N9 N 0.33531(12) 0.19056(17) 0.2340(2) 0.0162(7) Uani 1 1 d .
N10 N 0.22859(12) 0.15572(16) 0.0799(2) 0.0143(7) Uani 1 1 d .
N11 N 0.26816(12) 0.15653(16) 0.6116(2) 0.0123(6) Uani 1 1 d .
N12 N 0.04797(11) 0.06195(17) 0.4073(2) 0.0137(7) Uani 1 1 d .
N13 N 0.12859(12) 0.15406(17) 0.3835(2) 0.0146(7) Uani 1 1 d .
N14 N 0.27231(11) 0.05700(17) 0.7685(2) 0.0124(6) Uani 1 1 d .
N15 N 0.08677(11) 0.15695(17) 0.4719(2) 0.0145(7) Uani 1 1 d .
N16 N 0.22923(12) 0.16322(17) 0.7048(2) 0.0128(7) Uani 1 1 d .
N17 N 0.08656(12) 0.06273(18) 0.3140(2) 0.0166(7) Uani 1 1 d .
N18 N 0.16188(11) 0.19433(17) 0.5912(2) 0.0147(7) Uani 1 1 d .
N19 N 0.31689(11) 0.05669(17) 0.6856(2) 0.0130(7) Uani 1 1 d .
N20 N 0.20262(12) 0.19693(17) 0.5007(2) 0.0144(7) Uani 1 1 d .
N21 N 0.1288(4) 0.0631(7) 0.8076(6) 0.132(4) Uani 1 1 d .
C1 C 0.4792(2) 0.0000 0.2646(4) 0.0180(12) Uani 1 2 d S
H1A H 0.5044 0.0000 0.2453 0.022 Uiso 1 2 calc SR
H1B H 0.4957 0.0000 0.3284 0.022 Uiso 1 2 calc SR
C2 C 0.38644(15) 0.2024(2) 0.2673(3) 0.0168(8) Uani 1 1 d .
H2A H 0.3915 0.2496 0.2513 0.020 Uiso 1 1 calc R
H2B H 0.4020 0.1999 0.3310 0.020 Uiso 1 1 calc R
C3 C 0.41234(14) 0.1614(2) 0.1559(2) 0.0153(8) Uani 1 1 d .
H3A H 0.4288 0.2054 0.1548 0.018 Uiso 1 1 calc R
C4 C 0.29855(14) 0.22249(19) 0.1567(2) 0.0137(8) Uani 1 1 d .
H4A H 0.3015 0.2739 0.1593 0.016 Uiso 1 1 calc R
C5 C 0.44176(14) 0.0978(2) 0.1552(2) 0.0150(8) Uani 1 1 d .
H5A H 0.4723 0.1117 0.1541 0.018 Uiso 1 1 calc R
C6 C 0.43285(14) 0.0963(2) 0.2803(3) 0.0159(8) Uani 1 1 d .
C7 C 0.23707(14) 0.1257(2) 0.2661(2) 0.0132(8) Uani 1 1 d .
H7A H 0.2537 0.1233 0.3298 0.016 Uiso 1 1 calc R
H7B H 0.2070 0.1523 0.2485 0.016 Uiso 1 1 calc R
C8 C 0.33004(15) 0.2041(2) 0.0468(3) 0.0161(8) Uani 1 1 d .
H8A H 0.3139 0.2024 -0.0169 0.019 Uiso 1 1 calc R
H8B H 0.3449 0.2503 0.0644 0.019 Uiso 1 1 calc R
C9 C 0.36760(14) 0.0971(2) 0.0321(2) 0.0136(8) Uani 1 1 d .
C10 C 0.42127(19) 0.0000 0.0460(3) 0.0144(11) Uani 1 2 d S
H10A H 0.4037 0.0000 -0.0178 0.017 Uiso 1 2 calc SR
H10B H 0.4562 0.0000 0.0631 0.017 Uiso 1 2 calc SR
C11 C 0.25111(14) 0.19827(19) 0.1567(2) 0.0139(8) Uani 1 1 d .
H11A H 0.2302 0.2385 0.1532 0.017 Uiso 1 1 calc R
C12 C 0.18092(14) 0.1259(2) 0.0465(3) 0.0146(8) Uani 1 1 d .
H12A H 0.1610 0.1559 0.0633 0.018 Uiso 1 1 calc R
H12B H 0.1660 0.1257 -0.0172 0.018 Uiso 1 1 calc R
C13 C 0.18082(13) 0.0402(2) 0.1566(2) 0.0133(8) Uani 1 1 d .
H13A H 0.1521 0.0592 0.1602 0.016 Uiso 1 1 calc R
C14 C 0.25287(14) 0.15868(19) 0.0316(2) 0.0137(8) Uani 1 1 d .
C15 C 0.24824(19) 0.0000 0.2778(3) 0.0120(11) Uani 1 2 d S
C16 C 0.18029(19) 0.0000 0.0308(3) 0.0133(11) Uani 1 2 d S
C17 C 0.31691(14) 0.15912(19) 0.2813(2) 0.0136(8) Uani 1 1 d .
C18 C 0.11117(14) 0.2068(2) 0.5404(3) 0.0155(8) Uani 1 1 d .
H18A H 0.1066 0.2534 0.5146 0.019 Uiso 1 1 calc R
H18B H 0.0959 0.2064 0.5789 0.019 Uiso 1 1 calc R
C19 C 0.05475(13) 0.0964(2) 0.3405(2) 0.0143(8) Uani 1 1 d .
H19A H 0.0232 0.1081 0.2900 0.017 Uiso 1 1 calc R
C20 C 0.19912(14) 0.22409(19) 0.5742(2) 0.0128(8) Uani 1 1 d .
H20A H 0.1972 0.2756 0.5723 0.015 Uiso 1 1 calc R
C21 C 0.08351(14) 0.1627(2) 0.3867(2) 0.0148(8) Uani 1 1 d .
H21A H 0.0663 0.2057 0.3566 0.018 Uiso 1 1 calc R
C22 C 0.06511(13) 0.0995(2) 0.4814(2) 0.0132(8) Uani 1 1 d .
C23 C 0.02030(19) 0.0000 0.3946(3) 0.0151(11) Uani 1 2 d S
H23A H -0.0067 0.0000 0.3353 0.018 Uiso 1 2 calc SR
H23B H 0.0063 0.0000 0.4350 0.018 Uiso 1 2 calc SR
C24 C 0.31581(13) 0.1267(2) 0.6559(2) 0.0135(8) Uani 1 1 d .
H24A H 0.3306 0.1272 0.6165 0.016 Uiso 1 1 calc R
H24B H 0.3358 0.1561 0.7061 0.016 Uiso 1 1 calc R
C25 C 0.16606(14) 0.2052(2) 0.4122(2) 0.0144(8) Uani 1 1 d .
H25A H 0.1512 0.2514 0.4057 0.017 Uiso 1 1 calc R
H25B H 0.1818 0.2036 0.3744 0.017 Uiso 1 1 calc R
C26 C 0.12843(14) 0.0969(2) 0.3368(2) 0.0139(8) Uani 1 1 d .
C27 C 0.07500(19) 0.0000 0.2629(3) 0.0132(11) Uani 1 2 d S
H27A H 0.0928 0.0000 0.2286 0.016 Uiso 1 2 calc SR
H27B H 0.0402 0.0000 0.2220 0.016 Uiso 1 2 calc SR
C28 C 0.24614(14) 0.19863(19) 0.6519(2) 0.0131(8) Uani 1 1 d .
H28A H 0.2674 0.2383 0.6836 0.016 Uiso 1 1 calc R
C29 C 0.31726(18) 0.0000 0.6416(3) 0.0117(11) Uani 1 2 d S
C30 C 0.24345(14) 0.15925(19) 0.5235(2) 0.0117(8) Uani 1 1 d .
C31 C 0.25992(14) 0.1261(2) 0.7829(2) 0.0132(8) Uani 1 1 d .
H31A H 0.2900 0.1528 0.8151 0.016 Uiso 1 1 calc R
H31B H 0.2435 0.1232 0.8194 0.016 Uiso 1 1 calc R
C32 C 0.24908(19) 0.0000 0.7764(3) 0.0114(11) Uani 1 2 d S
C33 C 0.31621(13) 0.04012(19) 0.7655(2) 0.0110(7) Uani 1 1 d .
H33A H 0.3450 0.0592 0.8164 0.013 Uiso 1 1 calc R
C34 C 0.18038(14) 0.16111(19) 0.6686(2) 0.0130(8) Uani 1 1 d .
C35 C 0.1161(3) 0.1377(6) 0.8232(6) 0.079(2) Uani 1 1 d .
O1W O 0.36731(15) 0.0875(3) 0.5126(3) 0.0621(14) Uani 1 1 d .
O2W O 0.4371(3) 0.3672(5) -0.1291(7) 0.149(4) Uani 1 1 d .
O3W O 0.44541(16) 0.4559(4) 0.1266(3) 0.090(2) Uani 1 1 d .
O4W O 0.03356(17) 0.1670(3) 0.6456(4) 0.0699(17) Uani 1 1 d .
O5W O 0.0000 0.3922(3) 0.0000 0.0477(14) Uani 1 2 d S
O6W O 0.0621(2) 0.3439(4) 0.2092(6) 0.112(3) Uani 1 1 d .
O7W O 0.44474(14) 0.2122(2) 0.0191(3) 0.0463(10) Uani 1 1 d .
O8W O 0.0660(8) 0.2358(18) 0.2143(14) 0.215(16) Uani 0.50 1 d P
O9W O 0.4401(3) 0.5000 -0.0345(7) 0.140(6) Uani 1 2 d S
O10W O 0.4829(3) 0.3230(4) 0.1139(5) 0.109(3) Uani 1 1 d .
O11W O 0.4983(3) 0.2153(4) 0.5747(7) 0.130(3) Uani 1 1 d .
O12W O 0.5000 0.0000 0.5000 0.170(9) Uani 1 4 d S
O13W O 0.0618(4) 0.3384(5) 0.3674(7) 0.172(5) 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'
Cl Cl 0.1484 0.1585 '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
O1 K1 O4 142.92(7) . .
O1 K1 O4 142.92(7) . 6
O4 K1 O4 70.52(14) . 6
O1 K1 O3 71.13(6) . 6
O4 K1 O3 142.78(10) . 6
O4 K1 O3 72.83(9) 6 6
O1 K1 O3 71.13(6) . .
O4 K1 O3 72.83(9) . .
O4 K1 O3 142.78(10) 6 .
O3 K1 O3 141.92(13) 6 .
O1 K1 Cl1 82.86(10) . .
O4 K1 Cl1 85.79(8) . .
O4 K1 Cl1 85.79(8) 6 .
O3 K1 Cl1 85.26(7) 6 .
O3 K1 Cl1 85.26(7) . .
O1 K1 O1W 69.65(10) . .
O4 K1 O1W 95.56(10) . .
O4 K1 O1W 136.36(12) 6 .
O3 K1 O1W 115.68(11) 6 .
O3 K1 O1W 53.64(11) . .
Cl1 K1 O1W 135.67(10) . .
O1 K1 O1W 69.65(10) . 6
O4 K1 O1W 136.36(12) . 6
O4 K1 O1W 95.56(10) 6 6
O3 K1 O1W 53.64(11) 6 6
O3 K1 O1W 115.68(11) . 6
Cl1 K1 O1W 135.67(10) . 6
O1W K1 O1W 65.75(18) . 6
O1 K1 C15 17.76(12) . .
O4 K1 C15 134.97(9) . .
O4 K1 C15 134.97(9) 6 .
O3 K1 C15 71.28(6) 6 .
O3 K1 C15 71.28(6) . .
Cl1 K1 C15 65.11(10) . .
O1W K1 C15 84.38(11) . .
O1W K1 C15 84.38(11) 6 .
O1 K1 C6 134.93(9) . .
O4 K1 C6 17.46(9) . .
O4 K1 C6 70.54(10) 6 .
O3 K1 C6 135.81(10) 6 .
O3 K1 C6 72.57(9) . .
Cl1 K1 C6 68.33(8) . .
O1W K1 C6 107.80(11) . .
O1W K1 C6 152.81(12) 6 .
C15 K1 C6 122.15(10) . .
O1 K1 C6 134.93(9) . 6
O4 K1 C6 70.54(10) . 6
O4 K1 C6 17.46(9) 6 6
O3 K1 C6 72.57(9) 6 6
O3 K1 C6 135.81(10) . 6
Cl1 K1 C6 68.33(8) . 6
O1W K1 C6 152.81(12) . 6
O1W K1 C6 107.80(11) 6 6
C15 K1 C6 122.15(10) . 6
C6 K1 C6 65.05(14) . 6
O1 K1 C17 70.64(7) . 6
O4 K1 C17 135.33(10) . 6
O4 K1 C17 72.39(9) 6 6
O3 K1 C17 17.85(8) 6 6
O3 K1 C17 135.07(10) . 6
Cl1 K1 C17 67.42(7) . 6
O1W K1 C17 128.71(11) . 6
O1W K1 C17 70.87(11) 6 6
C15 K1 C17 65.10(7) . 6
C6 K1 C17 123.17(10) . 6
C6 K1 C17 66.60(9) 6 6
O5 K2 O6 143.86(6) . .
O5 K2 O6 143.86(6) . 6
O6 K2 O6 71.20(12) . 6
O5 K2 O2 72.65(6) . 6
O6 K2 O2 142.43(9) . 6
O6 K2 O2 71.47(8) 6 6
O5 K2 O2 72.65(6) . .
O6 K2 O2 71.47(8) . .
O6 K2 O2 142.43(9) 6 .
O2 K2 O2 145.02(13) 6 .
O5 K2 O8 82.55(12) . 1_554
O6 K2 O8 90.65(9) . 1_554
O6 K2 O8 90.65(9) 6 1_554
O2 K2 O8 85.68(7) 6 1_554
O2 K2 O8 85.68(7) . 1_554
O5 K2 Cl1 92.99(10) . .
O6 K2 Cl1 92.98(7) . .
O6 K2 Cl1 92.98(7) 6 .
O2 K2 Cl1 93.01(6) 6 .
O2 K2 Cl1 93.01(6) . .
O8 K2 Cl1 175.54(10) 1_554 .
O5 K2 C32 105.05(13) . 1_554
O6 K2 C32 72.50(10) . 1_554
O6 K2 C32 72.50(10) 6 1_554
O2 K2 C32 92.39(7) 6 1_554
O2 K2 C32 92.39(7) . 1_554
O8 K2 C32 22.50(13) 1_554 1_554
Cl1 K2 C32 161.96(11) . 1_554
O5 K2 C16 19.50(12) . .
O6 K2 C16 142.44(7) . .
O6 K2 C16 142.44(7) 6 .
O2 K2 C16 74.41(6) 6 .
O2 K2 C16 74.41(6) . .
O8 K2 C16 102.05(13) 1_554 .
Cl1 K2 C16 73.49(10) . .
C32 K2 C16 124.55(14) 1_554 .
O5 K2 C14 74.37(8) . .
O6 K2 C14 73.35(9) . .
O6 K2 C14 141.12(10) 6 .
O2 K2 C14 143.44(10) 6 .
O2 K2 C14 19.68(9) . .
O8 K2 C14 105.30(7) 1_554 .
Cl1 K2 C14 73.33(7) . .
C32 K2 C14 111.16(7) 1_554 .
C16 K2 C14 69.23(7) . .
O5 K2 C14 74.37(8) . 6
O6 K2 C14 141.12(10) . 6
O6 K2 C14 73.35(9) 6 6
O2 K2 C14 19.68(9) 6 6
O2 K2 C14 143.44(10) . 6
O8 K2 C14 105.30(7) 1_554 6
Cl1 K2 C14 73.33(7) . 6
C32 K2 C14 111.16(7) 1_554 6
C16 K2 C14 69.23(7) . 6
C14 K2 C14 132.32(14) . 6
O5 K2 C9 142.48(8) . .
O6 K2 C9 19.62(9) . .
O6 K2 C9 72.97(9) 6 .
O2 K2 C9 141.02(10) 6 .
O2 K2 C9 73.37(9) . .
O8 K2 C9 110.24(9) 1_554 .
Cl1 K2 C9 73.36(7) . .
C32 K2 C9 91.77(11) 1_554 .
C16 K2 C9 131.74(9) . .
C14 K2 C9 68.27(10) . .
C14 K2 C9 130.52(10) 6 .
O8 K3 O9 142.33(6) . 6
O8 K3 O9 142.33(6) . .
O9 K3 O9 74.48(12) 6 .
O8 K3 O10 71.94(6) . .
O9 K3 O10 144.99(9) 6 .
O9 K3 O10 70.64(8) . .
O8 K3 O10 71.94(6) . 6
O9 K3 O10 70.64(8) 6 6
O9 K3 O10 144.98(9) . 6
O10 K3 O10 143.82(12) . 6
O8 K3 N21 68.5(2) . .
O9 K3 N21 128.5(3) 6 .
O9 K3 N21 95.7(2) . .
O10 K3 N21 59.4(3) . .
O10 K3 N21 108.2(2) 6 .
O8 K3 N21 68.5(2) . 6
O9 K3 N21 95.7(2) 6 6
O9 K3 N21 128.5(3) . 6
O10 K3 N21 108.2(2) . 6
O10 K3 N21 59.4(3) 6 6
N21 K3 N21 51.1(5) . 6
O8 K3 Cl2 84.85(9) . .
O9 K3 Cl2 89.22(7) 6 .
O9 K3 Cl2 89.22(7) . .
O10 K3 Cl2 87.35(6) . .
O10 K3 Cl2 87.35(6) 6 .
N21 K3 Cl2 142.0(3) . .
N21 K3 Cl2 142.0(3) 6 .
O8 K3 C32 18.55(12) . .
O9 K3 C32 136.34(8) 6 .
O9 K3 C32 136.34(8) . .
O10 K3 C32 72.56(6) . .
O10 K3 C32 72.56(6) 6 .
N21 K3 C32 85.1(3) . .
N21 K3 C32 85.1(3) 6 .
Cl2 K3 C32 66.30(10) . .
O8 K3 C22 136.25(8) . 6
O9 K3 C22 18.72(8) 6 6
O9 K3 C22 74.66(9) . 6
O10 K3 C22 138.81(9) . 6
O10 K3 C22 71.36(9) 6 6
N21 K3 C22 147.0(3) . 6
N21 K3 C22 110.6(2) 6 6
Cl2 K3 C22 70.50(7) . 6
C32 K3 C22 123.89(10) . 6
O8 K3 C22 136.25(8) . .
O9 K3 C22 74.66(9) 6 .
O9 K3 C22 18.72(8) . .
O10 K3 C22 71.36(9) . .
O10 K3 C22 138.81(9) 6 .
N21 K3 C22 110.6(2) . .
N21 K3 C22 147.0(3) 6 .
Cl2 K3 C22 70.50(7) . .
C32 K3 C22 123.89(10) . .
C22 K3 C22 68.66(13) 6 .
O8 K3 C34 71.61(7) . .
O9 K3 C34 139.54(9) 6 .
O9 K3 C34 71.51(9) . .
O10 K3 C34 18.12(8) . .
O10 K3 C34 137.96(9) 6 .
N21 K3 C34 76.7(3) . .
N21 K3 C34 122.6(2) 6 .
Cl2 K3 C34 69.23(7) . .
C32 K3 C34 66.21(7) . .
C22 K3 C34 126.80(9) 6 .
C22 K3 C34 66.08(9) . .
O7 K4 O7 72.15(13) 6 .
O7 K4 O12 143.29(6) 6 .
O7 K4 O12 143.29(6) . .
O7 K4 O11 143.08(9) 6 .
O7 K4 O11 71.17(8) . .
O12 K4 O11 72.45(6) . .
O7 K4 O11 71.17(8) 6 6
O7 K4 O11 143.08(9) . 6
O12 K4 O11 72.45(6) . 6
O11 K4 O11 144.69(12) . 6
O7 K4 O1 92.41(9) 6 .
O7 K4 O1 92.41(9) . .
O12 K4 O1 79.73(12) . .
O11 K4 O1 85.08(7) . .
O11 K4 O1 85.08(7) 6 .
O7 K4 Cl2 92.71(7) 6 .
O7 K4 Cl2 92.71(7) . .
O12 K4 Cl2 93.94(9) . .
O11 K4 Cl2 93.05(6) . .
O11 K4 Cl2 93.05(6) 6 .
O1 K4 Cl2 173.67(10) . .
O7 K4 C15 74.11(10) 6 .
O7 K4 C15 74.11(10) . .
O12 K4 C15 102.51(13) . .
O11 K4 C15 91.92(7) . .
O11 K4 C15 91.92(7) 6 .
O1 K4 C15 22.78(13) . .
Cl2 K4 C15 163.55(11) . .
O7 K4 C26 19.45(9) 6 6
O7 K4 C26 73.45(10) . 6
O12 K4 C26 142.71(8) . 6
O11 K4 C26 141.26(10) . 6
O11 K4 C26 73.44(9) 6 6
O1 K4 C26 111.84(10) . 6
Cl2 K4 C26 73.26(7) . 6
C15 K4 C26 93.21(11) . 6
O7 K4 C26 73.45(10) 6 .
O7 K4 C26 19.45(9) . .
O12 K4 C26 142.71(8) . .
O11 K4 C26 73.44(9) . .
O11 K4 C26 141.26(10) 6 .
O1 K4 C26 111.84(9) . .
Cl2 K4 C26 73.26(7) . .
C15 K4 C26 93.21(11) . .
C26 K4 C26 67.95(14) 6 .
O7 K4 C30 141.45(10) 6 .
O7 K4 C30 72.82(9) . .
O12 K4 C30 74.66(7) . .
O11 K4 C30 19.67(8) . .
O11 K4 C30 143.32(10) 6 .
O1 K4 C30 104.65(7) . .
Cl2 K4 C30 73.37(7) . .
C15 K4 C30 110.80(7) . .
C26 K4 C30 130.57(10) 6 .
C26 K4 C30 68.15(10) . .
O7 K4 C30 72.82(9) 6 6
O7 K4 C30 141.45(10) . 6
O12 K4 C30 74.66(7) . 6
O11 K4 C30 143.32(10) . 6
O11 K4 C30 19.67(8) 6 6
O1 K4 C30 104.65(7) . 6
Cl2 K4 C30 73.37(7) . 6
C15 K4 C30 110.80(7) . 6
C26 K4 C30 68.15(10) 6 6
C26 K4 C30 130.57(10) . 6
C30 K4 C30 132.38(13) . 6
K2 Cl1 K1 178.62(8) . .
K4 Cl2 K3 178.39(7) . .
C15 O1 K1 120.1(3) . .
C15 O1 K4 95.2(3) . .
K1 O1 K4 144.68(15) . .
C14 O2 K2 110.7(2) . .
C17 O3 K1 118.4(2) . .
C6 O4 K1 121.3(3) . .
C16 O5 K2 113.7(3) . .
C9 O6 K2 112.3(2) . .
C26 O7 K4 112.8(2) . .
C32 O8 K3 117.7(3) . .
C32 O8 K2 97.3(3) . 1_556
K3 O8 K2 145.02(15) . 1_556
C22 O9 K3 116.6(2) . .
C34 O10 K3 117.1(2) . .
C30 O11 K4 111.6(2) . .
C29 O12 K4 111.0(3) . .
C15 N1 C13 113.0(3) . .
C15 N1 C7 122.7(3) . .
C13 N1 C7 123.0(3) . .
C6 N2 C1 123.6(4) . .
C6 N2 C5 111.6(3) . .
C1 N2 C5 124.8(4) . .
C6 N3 C2 123.1(3) . .
C6 N3 C3 112.5(3) . .
C2 N3 C3 124.3(3) . .
C9 N4 C8 122.7(3) . .
C9 N4 C3 112.4(3) . .
C8 N4 C3 124.0(3) . .
C14 N5 C4 113.0(3) . .
C14 N5 C8 122.7(3) . .
C4 N5 C8 124.3(3) . .
C16 N6 C12 123.0(3) . .
C16 N6 C13 112.4(3) . .
C12 N6 C13 124.5(3) . .
C17 N7 C11 112.1(3) . .
C17 N7 C7 122.2(3) . .
C11 N7 C7 125.0(3) . .
C9 N8 C5 112.5(3) . .
C9 N8 C10 122.7(4) . .
C5 N8 C10 124.7(4) . .
C17 N9 C4 112.6(3) . .
C17 N9 C2 122.0(3) . .
C4 N9 C2 124.2(3) . .
C14 N10 C12 121.9(3) . .
C14 N10 C11 112.0(3) . .
C12 N10 C11 124.7(3) . .
C30 N11 C28 112.3(3) . .
C30 N11 C24 121.7(3) . .
C28 N11 C24 124.8(3) . .
C22 N12 C23 122.6(4) . .
C22 N12 C19 112.5(3) . .
C23 N12 C19 124.4(4) . .
C26 N13 C25 122.8(3) . .
C26 N13 C21 112.3(3) . .
C25 N13 C21 124.0(3) . .
C32 N14 C33 112.5(3) . .
C32 N14 C31 122.2(3) . .
C33 N14 C31 123.7(3) . .
C22 N15 C18 123.3(3) . .
C22 N15 C21 112.8(3) . .
C18 N15 C21 123.9(3) . .
C34 N16 C28 112.6(3) . .
C34 N16 C31 122.6(3) . .
C28 N16 C31 124.4(3) . .
C26 N17 C19 113.8(3) . .
C26 N17 C27 121.6(4) . .
C19 N17 C27 124.5(4) . .
C34 N18 C18 122.3(3) . .
C34 N18 C20 112.3(3) . .
C18 N18 C20 124.7(3) . .
C29 N19 C24 124.3(3) . .
C29 N19 C33 112.4(3) . .
C24 N19 C33 123.3(3) . .
C30 N20 C20 112.5(3) . .
C30 N20 C25 123.0(3) . .
C20 N20 C25 124.5(3) . .
C35 N21 K3 131.5(6) . .
N2 C1 N2 114.3(5) 6 .
N2 C1 H1A 108.7 6 .
N2 C1 H1A 108.7 . .
N2 C1 H1B 108.7 6 .
N2 C1 H1B 108.7 . .
H1A C1 H1B 107.6 . .
N3 C2 N9 113.6(3) . .
N3 C2 H2A 108.9 . .
N9 C2 H2A 108.9 . .
N3 C2 H2B 108.9 . .
N9 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
N4 C3 N3 115.2(3) . .
N4 C3 C5 103.4(3) . .
N3 C3 C5 103.1(3) . .
N4 C3 H3A 111.5 . .
N3 C3 H3A 111.5 . .
C5 C3 H3A 111.5 . .
N5 C4 N9 115.9(3) . .
N5 C4 C11 103.1(3) . .
N9 C4 C11 102.6(3) . .
N5 C4 H4A 111.5 . .
N9 C4 H4A 111.5 . .
C11 C4 H4A 111.5 . .
N8 C5 N2 115.5(3) . .
N8 C5 C3 103.2(3) . .
N2 C5 C3 103.6(3) . .
N8 C5 H5A 111.3 . .
N2 C5 H5A 111.3 . .
C3 C5 H5A 111.3 . .
O4 C6 N2 125.6(4) . .
O4 C6 N3 125.2(4) . .
N2 C6 N3 109.1(3) . .
O4 C6 K1 41.3(2) . .
N2 C6 K1 117.5(2) . .
N3 C6 K1 115.6(2) . .
N1 C7 N7 114.2(3) . .
N1 C7 H7A 108.7 . .
N7 C7 H7A 108.7 . .
N1 C7 H7B 108.7 . .
N7 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
N4 C8 N5 114.5(3) . .
N4 C8 H8A 108.6 . .
N5 C8 H8A 108.6 . .
N4 C8 H8B 108.6 . .
N5 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
O6 C9 N8 126.0(4) . .
O6 C9 N4 125.7(4) . .
N8 C9 N4 108.3(3) . .
O6 C9 K2 48.08(19) . .
N8 C9 K2 114.9(2) . .
N4 C9 K2 112.4(2) . .
N8 C10 N8 114.5(4) 6 .
N8 C10 H10A 108.6 6 .
N8 C10 H10A 108.6 . .
N8 C10 H10B 108.6 6 .
N8 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
N7 C11 N10 116.1(3) . .
N7 C11 C4 103.4(3) . .
N10 C11 C4 103.1(3) . .
N7 C11 H11A 111.2 . .
N10 C11 H11A 111.2 . .
C4 C11 H11A 111.2 . .
N6 C12 N10 114.6(3) . .
N6 C12 H12A 108.6 . .
N10 C12 H12A 108.6 . .
N6 C12 H12B 108.6 . .
N10 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
N1 C13 N6 115.6(3) . .
N1 C13 C13 102.8(2) . 6
N6 C13 C13 103.1(2) . 6
N1 C13 H13A 111.6 . .
N6 C13 H13A 111.6 . .
C13 C13 H13A 111.6 6 .
O2 C14 N5 125.7(4) . .
O2 C14 N10 125.9(4) . .
N5 C14 N10 108.3(3) . .
O2 C14 K2 49.58(19) . .
N5 C14 K2 115.8(2) . .
N10 C14 K2 110.9(2) . .
O1 C15 N1 125.9(2) . 6
O1 C15 N1 125.9(2) . .
N1 C15 N1 108.0(5) 6 .
O1 C15 K4 62.0(3) . .
N1 C15 K4 104.3(3) 6 .
N1 C15 K4 104.3(3) . .
O1 C15 K1 42.1(3) . .
N1 C15 K1 117.2(2) 6 .
N1 C15 K1 117.2(2) . .
K4 C15 K1 104.14(15) . .
O5 C16 N6 125.5(2) . .
O5 C16 N6 125.5(2) . 6
N6 C16 N6 108.9(5) . 6
O5 C16 K2 46.8(3) . .
N6 C16 K2 114.2(3) . .
N6 C16 K2 114.2(3) 6 .
O3 C17 N9 125.3(4) . .
O3 C17 N7 125.7(4) . .
N9 C17 N7 108.8(3) . .
O3 C17 K1 43.71(19) . .
N9 C17 K1 113.1(2) . .
N7 C17 K1 119.2(2) . .
N18 C18 N15 114.1(3) . .
N18 C18 H18A 108.7 . .
N15 C18 H18A 108.7 . .
N18 C18 H18B 108.7 . .
N15 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
N17 C19 N12 115.8(3) . .
N17 C19 C21 102.8(3) . .
N12 C19 C21 103.1(3) . .
N17 C19 H19A 111.5 . .
N12 C19 H19A 111.5 . .
C21 C19 H19A 111.5 . .
N20 C20 N18 116.0(3) . .
N20 C20 C28 103.6(3) . .
N18 C20 C28 102.7(3) . .
N20 C20 H20A 111.3 . .
N18 C20 H20A 111.3 . .
C28 C20 H20A 111.3 . .
N13 C21 N15 115.1(3) . .
N13 C21 C19 102.9(3) . .
N15 C21 C19 102.6(3) . .
N13 C21 H21A 111.8 . .
N15 C21 H21A 111.8 . .
C19 C21 H21A 111.8 . .
O9 C22 N15 126.3(4) . .
O9 C22 N12 124.9(4) . .
N15 C22 N12 108.8(3) . .
O9 C22 K3 44.67(18) . .
N15 C22 K3 118.0(2) . .
N12 C22 K3 112.2(2) . .
N12 C23 N12 113.4(4) . 6
N12 C23 H23A 108.9 . .
N12 C23 H23A 108.9 6 .
N12 C23 H23B 108.9 . .
N12 C23 H23B 108.9 6 .
H23A C23 H23B 107.7 . .
N19 C24 N11 114.5(3) . .
N19 C24 H24A 108.6 . .
N11 C24 H24A 108.6 . .
N19 C24 H24B 108.6 . .
N11 C24 H24B 108.6 . .
H24A C24 H24B 107.6 . .
N13 C25 N20 114.3(3) . .
N13 C25 H25A 108.7 . .
N20 C25 H25A 108.7 . .
N13 C25 H25B 108.7 . .
N20 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
O7 C26 N17 127.2(4) . .
O7 C26 N13 124.8(4) . .
N17 C26 N13 107.9(3) . .
O7 C26 K4 47.76(19) . .
N17 C26 K4 114.8(2) . .
N13 C26 K4 113.1(2) . .
N17 C27 N17 113.6(4) . 6
N17 C27 H27A 108.8 . .
N17 C27 H27A 108.8 6 .
N17 C27 H27B 108.8 . .
N17 C27 H27B 108.8 6 .
H27A C27 H27B 107.7 . .
N16 C28 N11 116.5(3) . .
N16 C28 C20 103.6(3) . .
N11 C28 C20 102.9(3) . .
N16 C28 H28A 111.1 . .
N11 C28 H28A 111.1 . .
C20 C28 H28A 111.1 . .
O12 C29 N19 125.2(2) . .
O12 C29 N19 125.2(2) . 6
N19 C29 N19 109.5(5) . 6
O12 C29 K4 49.0(3) . .
N19 C29 K4 112.8(3) . .
N19 C29 K4 112.8(3) 6 .
O11 C30 N20 125.9(3) . .
O11 C30 N11 125.6(4) . .
N20 C30 N11 108.4(3) . .
O11 C30 K4 48.72(19) . .
N20 C30 K4 116.1(2) . .
N11 C30 K4 111.1(2) . .
N14 C31 N16 114.2(3) . .
N14 C31 H31A 108.7 . .
N16 C31 H31A 108.7 . .
N14 C31 H31B 108.7 . .
N16 C31 H31B 108.7 . .
H31A C31 H31B 107.6 . .
O8 C32 N14 125.9(2) . 6
O8 C32 N14 125.9(2) . .
N14 C32 N14 108.1(5) 6 .
O8 C32 K2 60.2(3) . 1_556
N14 C32 K2 105.4(3) 6 1_556
N14 C32 K2 105.4(3) . 1_556
O8 C32 K3 43.7(3) . .
N14 C32 K3 116.3(2) 6 .
N14 C32 K3 116.3(2) . .
K2 C32 K3 103.98(15) 1_556 .
N14 C33 N19 115.2(3) . .
N14 C33 C33 103.2(2) . 6
N19 C33 C33 102.85(19) . 6
N14 C33 H33A 111.6 . .
N19 C33 H33A 111.6 . .
C33 C33 H33A 111.6 6 .
O10 C34 N16 126.0(4) . .
O10 C34 N18 125.3(4) . .
N16 C34 N18 108.7(3) . .
O10 C34 K3 44.77(19) . .
N16 C34 K3 117.0(2) . .
N18 C34 K3 113.8(2) . .
O13 C35 N21 123.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.670(4) .
K1 O4 2.679(3) .
K1 O4 2.679(3) 6
K1 O3 2.759(3) 6
K1 O3 2.759(3) .
K1 Cl1 3.106(2) .
K1 O1W 3.123(6) .
K1 O1W 3.123(6) 6
K1 C15 3.443(5) .
K1 C6 3.471(4) .
K1 C6 3.471(4) 6
K1 C17 3.511(4) 6
K2 O5 2.675(4) .
K2 O6 2.713(3) .
K2 O6 2.713(3) 6
K2 O2 2.736(3) 6
K2 O2 2.736(3) .
K2 O8 2.760(4) 1_554
K2 Cl1 3.056(2) .
K2 C32 3.154(5) 1_554
K2 C16 3.359(6) .
K2 C14 3.361(4) .
K2 C14 3.361(4) 6
K2 C9 3.374(4) .
K3 O8 2.645(4) .
K3 O9 2.689(3) 6
K3 O9 2.689(3) .
K3 O10 2.773(3) .
K3 O10 2.773(3) 6
K3 N21 2.833(11) .
K3 N21 2.833(11) 6
K3 Cl2 3.037(2) .
K3 C32 3.387(5) .
K3 C22 3.419(4) 6
K3 C22 3.419(4) .
K3 C34 3.504(4) .
K4 O7 2.698(3) 6
K4 O7 2.698(3) .
K4 O12 2.725(4) .
K4 O11 2.726(3) .
K4 O11 2.726(3) 6
K4 O1 2.768(4) .
K4 Cl2 3.010(2) .
K4 C15 3.122(5) .
K4 C26 3.360(4) 6
K4 C26 3.360(4) .
K4 C30 3.372(4) .
K4 C30 3.372(4) 6
O1 C15 1.214(7) .
O2 C14 1.210(5) .
O3 C17 1.224(5) .
O4 C6 1.218(5) .
O5 C16 1.224(7) .
O6 C9 1.224(5) .
O7 C26 1.214(5) .
O8 C32 1.217(7) .
O8 K2 2.760(4) 1_556
O9 C22 1.227(5) .
O10 C34 1.224(5) .
O11 C30 1.221(5) .
O12 C29 1.239(7) .
O13 C35 1.273(11) .
N1 C15 1.356(5) .
N1 C13 1.436(5) .
N1 C7 1.441(5) .
N2 C6 1.357(5) .
N2 C1 1.430(5) .
N2 C5 1.459(5) .
N3 C6 1.358(6) .
N3 C2 1.445(5) .
N3 C3 1.448(5) .
N4 C9 1.361(5) .
N4 C8 1.435(5) .
N4 C3 1.435(5) .
N5 C14 1.362(5) .
N5 C4 1.443(5) .
N5 C8 1.448(5) .
N6 C16 1.359(5) .
N6 C12 1.433(5) .
N6 C13 1.442(5) .
N7 C17 1.366(5) .
N7 C11 1.440(5) .
N7 C7 1.457(5) .
N8 C9 1.358(5) .
N8 C5 1.439(5) .
N8 C10 1.443(4) .
N9 C17 1.351(5) .
N9 C4 1.449(5) .
N9 C2 1.446(5) .
N10 C14 1.373(5) .
N10 C12 1.448(5) .
N10 C11 1.451(5) .
N11 C30 1.369(5) .
N11 C28 1.445(5) .
N11 C24 1.446(5) .
N12 C22 1.363(5) .
N12 C23 1.436(4) .
N12 C19 1.442(5) .
N13 C26 1.374(5) .
N13 C25 1.437(5) .
N13 C21 1.447(5) .
N14 C32 1.364(5) .
N14 C33 1.436(5) .
N14 C31 1.448(5) .
N15 C22 1.352(5) .
N15 C18 1.451(5) .
N15 C21 1.450(5) .
N16 C34 1.359(5) .
N16 C28 1.435(5) .
N16 C31 1.447(5) .
N17 C26 1.353(5) .
N17 C19 1.434(5) .
N17 C27 1.452(5) .
N18 C34 1.363(5) .
N18 C18 1.437(5) .
N18 C20 1.449(5) .
N19 C29 1.345(5) .
N19 C24 1.447(5) .
N19 C33 1.443(5) .
N20 C30 1.362(5) .
N20 C20 1.438(5) .
N20 C25 1.448(5) .
N21 C35 1.556(16) .
C1 N2 1.430(5) 6
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C5 1.541(6) .
C3 H3A 1.0000 .
C4 C11 1.557(5) .
C4 H4A 1.0000 .
C5 H5A 1.0000 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C10 N8 1.443(4) 6
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 1.0000 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C13 1.557(8) 6
C13 H13A 1.0000 .
C15 N1 1.356(5) 6
C16 N6 1.359(5) 6
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C21 1.563(6) .
C19 H19A 1.0000 .
C20 C28 1.553(5) .
C20 H20A 1.0000 .
C21 H21A 1.0000 .
C23 N12 1.436(4) 6
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C27 N17 1.452(5) 6
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 1.0000 .
C29 N19 1.345(5) 6
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 N14 1.364(5) 6
C32 K2 3.154(5) 1_556
C33 C33 1.554(7) 6
C33 H33A 1.0000 .
O3W O3W 1.710(16) 6_565
