#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:21:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180423 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209258.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_7209258
loop_
_publ_author_name
'Li, Zhong-Fei'
'Liang, Li-Li'
'Wu, Feng'
'Zhou, Fa-Gen'
'Ni, Xin-Long'
'Feng, Xing'
'Xiao, Xin'
'Zhang, Yun-Qian'
'Xue, Sai-Feng'
'Zhu, Qian-Jiang'
'Clegg, Jack K.'
'Tao, Zhu'
'Lindoy, Leonard F.'
'Wei, Gang'
_publ_section_title
;
 An approach to networks based on coordination of alkyl-substituted
 cucurbit[5]urils and potassium ions
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1994
_journal_paper_doi               10.1039/c3ce26491b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C118 H236 I6 K6 N60 O83'
_chemical_formula_sum            'C118 H236 I6 K6 N60 O83'
_chemical_formula_weight         4819.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 94.006(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.899(2)
_cell_length_b                   19.5796(17)
_cell_length_c                   34.390(3)
_cell_measurement_temperature    223(2)
_cell_volume                     17396(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.2480
_diffrn_reflns_av_sigmaI/netI    0.2193
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            148556
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.8456
_exptl_absorpt_correction_T_min  0.7669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9840
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1941
_refine_ls_number_reflns         34170
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1988
_refine_ls_R_factor_gt           0.1228
_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)+(0.1468P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2823
_refine_ls_wR_factor_ref         0.3189
_reflns_number_gt                14912
_reflns_number_total             34170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26491b.txt
_cod_data_source_block           B
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7209258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.3527(2) 0.1786(3) 0.88267(15) 0.0448(13) Uani 1 1 d . . .
O2W O 0.3300(2) -0.3361(2) 1.04248(14) 0.0447(14) Uani 1 1 d . . .
O3W O 0.2173(3) 0.1876(3) 0.86325(14) 0.0535(16) Uani 1 1 d . . .
O4W O 0.1917(3) -0.3263(3) 1.03378(18) 0.0612(17) Uani 1 1 d . . .
O9W O 0.2806(5) -0.1311(8) 0.9243(4) 0.072(4) Uani 0.50 1 d P . .
O11W O 0.2662(8) -0.6056(11) 0.9988(6) 0.123(7) Uiso 0.50 1 d P A 1
O15W O 0.2845(8) 0.2524(11) 0.7095(7) 0.134(7) Uiso 0.50 1 d P B 1
O30W O 0.5361(8) 0.3036(11) 0.9832(6) 0.041(5) Uiso 0.25 1 d P C 2
O47W O 0.5317(12) 0.4136(15) 0.9459(9) 0.070(8) Uiso 0.25 1 d P D 3
K1 K 0.27244(7) 0.05768(8) 0.85691(5) 0.0382(4) Uani 1 1 d . E .
K2 K 0.30596(7) 0.24155(8) 0.81775(5) 0.0397(4) Uani 1 1 d . E .
K3 K 0.26907(6) 0.22024(7) 0.93639(5) 0.0327(4) Uani 1 1 d . E .
K4 K 0.25605(7) -0.44933(8) 1.05410(5) 0.0411(4) Uani 1 1 d . . .
K5 K 0.26143(7) -0.26124(8) 1.09111(4) 0.0382(4) Uani 1 1 d . . .
K6 K 0.28770(6) -0.27562(7) 0.97733(4) 0.0337(4) Uani 1 1 d . . .
C1 C 0.2664(2) 0.0511(3) 0.9667(2) 0.0246(14) Uani 1 1 d . . .
C2 C 0.2362(3) -0.0029(3) 1.0206(2) 0.0294(15) Uani 1 1 d . . .
H2 H 0.2195 0.0225 1.0408 0.035 Uiso 1 1 calc R . .
C3 C 0.2961(3) 0.0025(3) 1.02665(19) 0.0318(16) Uani 1 1 d . . .
H3 H 0.3078 0.0275 1.0503 0.038 Uiso 1 1 calc R . .
C4 C 0.2704(3) -0.1133(3) 1.02755(19) 0.0269(6) Uani 1 1 d U . .
C5 C 0.3606(3) 0.0589(3) 0.9825(2) 0.0315(16) Uani 1 1 d . . .
H5A H 0.3584 0.0996 0.9665 0.038 Uiso 1 1 calc R . .
H5B H 0.3796 0.0706 1.0069 0.038 Uiso 1 1 calc R . .
C6 C 0.3636(3) -0.0928(4) 1.03621(19) 0.0341(17) Uani 1 1 d . . .
H6A H 0.3620 -0.1369 1.0489 0.041 Uiso 1 1 calc R . .
H6B H 0.3822 -0.0616 1.0540 0.041 Uiso 1 1 calc R . .
C7 C 0.3911(2) 0.0042(3) 0.9231(2) 0.0250(14) Uani 1 1 d . . .
C8 C 0.4205(3) -0.0452(3) 0.98192(19) 0.0269(15) Uani 1 1 d . . .
H8 H 0.4469 -0.0256 1.0004 0.032 Uiso 1 1 calc R . .
C9 C 0.4455(3) -0.0834(4) 0.9485(2) 0.0304(16) Uani 1 1 d . . .
H9 H 0.4832 -0.0785 0.9502 0.036 Uiso 1 1 calc R . .
C10 C 0.3994(3) -0.1609(3) 0.98379(16) 0.0256(14) Uani 1 1 d . . .
C11 C 0.4359(3) -0.0609(4) 0.87446(19) 0.0310(15) Uani 1 1 d . . .
H11A H 0.4323 -0.0189 0.8596 0.037 Uiso 1 1 calc R . .
H11B H 0.4720 -0.0745 0.8755 0.037 Uiso 1 1 calc R . .
C12 C 0.4437(3) -0.2081(4) 0.9284(2) 0.0353(17) Uani 1 1 d . . .
H12A H 0.4442 -0.2492 0.9441 0.042 Uiso 1 1 calc R . .
H12B H 0.4785 -0.2009 0.9204 0.042 Uiso 1 1 calc R . .
C13 C 0.3595(3) -0.0973(4) 0.8309(2) 0.0353(17) Uani 1 1 d . . .
C14 C 0.4150(3) -0.1867(3) 0.85521(17) 0.0242(14) Uani 1 1 d . . .
C15 C 0.3682(3) -0.2176(3) 0.82954(19) 0.0345(17) Uani 1 1 d . . .
C16 C 0.3687(3) -0.2612(3) 0.8941(2) 0.0333(17) Uani 1 1 d . . .
C17 C 0.2921(3) -0.1572(4) 0.7915(2) 0.0350(17) Uani 1 1 d . . .
H17A H 0.2899 -0.1146 0.7770 0.042 Uiso 1 1 calc R . .
H17B H 0.2929 -0.1942 0.7728 0.042 Uiso 1 1 calc R . .
C18 C 0.2974(3) -0.3014(3) 0.8485(2) 0.0306(16) Uani 1 1 d . . .
H18A H 0.2989 -0.3399 0.8663 0.037 Uiso 1 1 calc R . .
H18B H 0.2994 -0.3192 0.8224 0.037 Uiso 1 1 calc R . .
C19 C 0.2151(3) -0.1089(4) 0.8201(2) 0.0324(16) Uani 1 1 d . . .
C20 C 0.2229(3) -0.2286(3) 0.8202(2) 0.0369(18) Uani 1 1 d . . .
H20 H 0.2176 -0.2555 0.7963 0.044 Uiso 1 1 calc R . .
C21 C 0.1701(3) -0.2087(3) 0.83660(18) 0.0303(16) Uani 1 1 d . . .
H21 H 0.1404 -0.2263 0.8204 0.036 Uiso 1 1 calc R . .
C22 C 0.2185(3) -0.2762(3) 0.88212(19) 0.0305(16) Uani 1 1 d . . .
C23 C 0.1290(3) -0.0901(4) 0.8477(2) 0.0411(19) Uani 1 1 d . . .
H23A H 0.0965 -0.1131 0.8407 0.049 Uiso 1 1 calc R . .
H23B H 0.1293 -0.0478 0.8330 0.049 Uiso 1 1 calc R . .
C24 C 0.1329(3) -0.2393(3) 0.9014(2) 0.0353(17) Uani 1 1 d . . .
H24A H 0.1358 -0.2807 0.9169 0.042 Uiso 1 1 calc R . .
H24B H 0.0999 -0.2408 0.8861 0.042 Uiso 1 1 calc R . .
C25 C 0.1537(3) -0.0140(3) 0.90230(19) 0.0256(14) Uani 1 1 d . . .
C26 C 0.1081(3) -0.1143(4) 0.9177(2) 0.0303(16) Uani 1 1 d . . .
C27 C 0.1195(2) -0.0733(3) 0.95644(18) 0.0217(13) Uani 1 1 d . . .
C28 C 0.1590(3) -0.1787(3) 0.96310(19) 0.0343(17) Uani 1 1 d . . .
C29 C 0.1715(3) 0.0422(4) 0.9670(2) 0.0392(18) Uani 1 1 d . . .
H29A H 0.1723 0.0835 0.9514 0.047 Uiso 1 1 calc R . .
H29B H 0.1498 0.0509 0.9883 0.047 Uiso 1 1 calc R . .
C30 C 0.1747(3) -0.1048(4) 1.02079(18) 0.0311(16) Uani 1 1 d . . .
H30A H 0.1514 -0.0737 1.0328 0.037 Uiso 1 1 calc R . .
H30B H 0.1755 -0.1471 1.0355 0.037 Uiso 1 1 calc R . .
C31 C 0.4668(2) -0.2033(4) 0.8399(2) 0.0293(15) Uani 1 1 d . . .
H31A H 0.4742 -0.2515 0.8436 0.035 Uiso 1 1 calc R . .
H31B H 0.4937 -0.1775 0.8543 0.035 Uiso 1 1 calc R . .
C32 C 0.4663(3) -0.1855(4) 0.79616(19) 0.0329(16) Uani 1 1 d . . .
H32A H 0.4596 -0.1371 0.7927 0.040 Uiso 1 1 calc R . .
H32B H 0.5001 -0.1951 0.7870 0.040 Uiso 1 1 calc R . .
C33 C 0.4257(3) -0.2256(4) 0.77193(19) 0.0359(17) Uani 1 1 d . . .
H33A H 0.4428 -0.2594 0.7567 0.043 Uiso 1 1 calc R . .
H33B H 0.4071 -0.1947 0.7538 0.043 Uiso 1 1 calc R . .
C34 C 0.3859(3) -0.2624(4) 0.7969(2) 0.0344(16) Uani 1 1 d . . .
H34A H 0.3559 -0.2758 0.7801 0.041 Uiso 1 1 calc R . .
H34B H 0.4016 -0.3036 0.8081 0.041 Uiso 1 1 calc R . .
C35 C 0.0508(3) -0.1211(4) 0.9091(2) 0.0400(18) Uani 1 1 d . . .
H35A H 0.0367 -0.1497 0.9288 0.048 Uiso 1 1 calc R . .
H35B H 0.0441 -0.1434 0.8841 0.048 Uiso 1 1 calc R . .
C36 C 0.0239(4) -0.0526(5) 0.9083(2) 0.056(2) Uani 1 1 d . . .
H36A H -0.0130 -0.0591 0.9030 0.067 Uiso 1 1 calc R . .
H36B H 0.0364 -0.0248 0.8876 0.067 Uiso 1 1 calc R . .
C37 C 0.0341(3) -0.0154(5) 0.9477(3) 0.062(3) Uani 1 1 d . . .
H37A H 0.0014 -0.0102 0.9595 0.074 Uiso 1 1 calc R . .
H37B H 0.0470 0.0301 0.9426 0.074 Uiso 1 1 calc R . .
C38 C 0.0730(3) -0.0508(5) 0.9776(3) 0.052(2) Uani 1 1 d . . .
H38A H 0.0837 -0.0194 0.9984 0.062 Uiso 1 1 calc R . .
H38B H 0.0569 -0.0901 0.9889 0.062 Uiso 1 1 calc R . .
C39 C 0.2039(3) 0.1204(4) 0.7582(2) 0.0367(18) Uani 1 1 d . E .
C40 C 0.1449(3) 0.1210(4) 0.70292(19) 0.0343(17) Uani 0.50 1 d P E 1
H40 H 0.1100 0.1016 0.7024 0.041 Uiso 0.50 1 calc PR E 1
C41 C 0.1878(3) 0.0649(4) 0.6986(2) 0.0360(17) Uani 0.50 1 d P E 1
H41 H 0.1727 0.0191 0.6976 0.043 Uiso 0.50 1 calc PR E 1
C40A C 0.1449(3) 0.1210(4) 0.70292(19) 0.0343(17) Uani 0.50 1 d P E 2
C41A C 0.1878(3) 0.0649(4) 0.6986(2) 0.0360(17) Uani 0.50 1 d P E 2
C10A C 0.1626(8) -0.0231(12) 0.6971(6) 0.083(3) Uani 0.50 1 d PD E 2
H10A H 0.1394 -0.0298 0.6740 0.100 Uiso 0.50 1 calc PR E 2
H10B H 0.1907 -0.0556 0.6965 0.100 Uiso 0.50 1 calc PR E 2
C10B C 0.0894(8) 0.0772(11) 0.7156(7) 0.083(3) Uani 0.50 1 d PD E 2
H10C H 0.0661 0.1111 0.7251 0.100 Uiso 0.50 1 calc PR E 2
H10D H 0.0728 0.0592 0.6916 0.100 Uiso 0.50 1 calc PR E 2
C10C C 0.1331(7) -0.0329(11) 0.7344(6) 0.083(3) Uani 0.50 1 d PD E 2
H10E H 0.1167 -0.0775 0.7324 0.100 Uiso 0.50 1 calc PR E 2
H10F H 0.1590 -0.0352 0.7562 0.100 Uiso 0.50 1 calc PR E 2
C10D C 0.0921(7) 0.0176(9) 0.7455(6) 0.083(3) Uani 0.50 1 d PD E 2
H10G H 0.1009 0.0352 0.7715 0.100 Uiso 0.50 1 calc PR E 2
H10H H 0.0588 -0.0049 0.7455 0.100 Uiso 0.50 1 calc PR E 2
C42 C 0.1855(3) 0.1402(4) 0.6453(2) 0.0415(19) Uani 1 1 d . . .
C43 C 0.2650(3) 0.0288(4) 0.7427(2) 0.0357(17) Uani 1 1 d . E .
H43A H 0.2569 -0.0164 0.7325 0.043 Uiso 1 1 calc R . .
H43B H 0.2684 0.0252 0.7709 0.043 Uiso 1 1 calc R . .
C44 C 0.2493(3) 0.0463(4) 0.64511(19) 0.0397(19) Uani 1 1 d . E .
H44A H 0.2463 0.0525 0.6171 0.048 Uiso 1 1 calc R . .
H44B H 0.2452 -0.0020 0.6503 0.048 Uiso 1 1 calc R . .
C45 C 0.3451(3) 0.0937(4) 0.7501(2) 0.0371(18) Uani 1 1 d . E .
C46 C 0.3313(3) 0.0329(4) 0.69129(19) 0.0342(17) Uani 1 1 d . E .
C47 C 0.3842(3) 0.0723(4) 0.6916(2) 0.042(2) Uani 1 1 d . E .
C48 C 0.3305(3) 0.1112(3) 0.6396(2) 0.0340(8) Uani 1 1 d U . .
C49 C 0.4305(3) 0.1491(5) 0.7433(2) 0.048(2) Uani 1 1 d . E .
H49A H 0.4334 0.1460 0.7715 0.057 Uiso 1 1 calc R . .
H49B H 0.4611 0.1279 0.7338 0.057 Uiso 1 1 calc R . .
C50 C 0.4184(3) 0.1593(4) 0.6446(2) 0.044(2) Uani 1 1 d . E .
H50A H 0.4519 0.1386 0.6514 0.053 Uiso 1 1 calc R . .
H50B H 0.4147 0.1633 0.6164 0.053 Uiso 1 1 calc R . .
C51 C 0.4133(3) 0.2704(5) 0.7556(2) 0.050(2) Uani 1 1 d . E .
C52 C 0.4489(3) 0.2450(4) 0.6971(2) 0.046(2) Uani 1 1 d . E .
H52 H 0.4856 0.2339 0.6954 0.055 Uiso 1 1 calc R . .
C53 C 0.4403(3) 0.3234(5) 0.6996(2) 0.050(2) Uani 1 1 d . E .
H53 H 0.4731 0.3481 0.6984 0.059 Uiso 1 1 calc R . .
C54 C 0.3941(3) 0.2811(4) 0.6443(2) 0.0382(18) Uani 1 1 d . . .
C55 C 0.4092(4) 0.3956(4) 0.7539(2) 0.050(2) Uani 1 1 d . E .
H55A H 0.4338 0.4288 0.7455 0.060 Uiso 1 1 calc R . .
H55B H 0.4148 0.3913 0.7819 0.060 Uiso 1 1 calc R . .
C56 C 0.3871(3) 0.4067(4) 0.6549(2) 0.042(2) Uani 1 1 d . E .
H56A H 0.4138 0.4398 0.6623 0.051 Uiso 1 1 calc R . .
H56B H 0.3805 0.4089 0.6268 0.051 Uiso 1 1 calc R . .
C57 C 0.3153(5) 0.4077(5) 0.7671(3) 0.065(3) Uani 1 1 d . E .
C58 C 0.3384(4) 0.4634(4) 0.7099(2) 0.045(2) Uani 1 1 d . E .
C59 C 0.2820(3) 0.4730(4) 0.7143(2) 0.0426(10) Uani 1 1 d U E .
C60 C 0.2926(3) 0.4175(3) 0.65635(18) 0.0351(18) Uani 1 1 d . . .
C61 C 0.2237(4) 0.4273(3) 0.7672(2) 0.046(2) Uani 1 1 d . E .
H61A H 0.2053 0.4704 0.7645 0.055 Uiso 1 1 calc R . .
H61B H 0.2310 0.4188 0.7949 0.055 Uiso 1 1 calc R . .
C62 C 0.2021(4) 0.4455(5) 0.6666(3) 0.066(3) Uani 1 1 d . E .
H62A H 0.1863 0.4866 0.6761 0.079 Uiso 1 1 calc R . .
H62B H 0.1982 0.4464 0.6383 0.079 Uiso 1 1 calc R . .
C63 C 0.1853(3) 0.3090(3) 0.76733(18) 0.0276(15) Uani 1 1 d . E .
C64 C 0.1525(3) 0.3811(4) 0.7176(2) 0.043(2) Uani 1 1 d . E .
H64 H 0.1287 0.4189 0.7217 0.051 Uiso 1 1 calc R . .
C65 C 0.1239(3) 0.3110(4) 0.7143(2) 0.0382(18) Uani 1 1 d . E .
H65 H 0.0867 0.3162 0.7170 0.046 Uiso 1 1 calc R . .
C66 C 0.1617(3) 0.3313(4) 0.6568(2) 0.0387(18) Uani 1 1 d . . .
C67 C 0.1350(3) 0.2059(4) 0.7587(2) 0.0414(19) Uani 1 1 d . E .
H67A H 0.0981 0.2000 0.7530 0.050 Uiso 1 1 calc R . .
H67B H 0.1418 0.2030 0.7868 0.050 Uiso 1 1 calc R . .
C68 C 0.1173(3) 0.2229(4) 0.6594(2) 0.0402(18) Uani 1 1 d . E .
H68A H 0.1149 0.2273 0.6313 0.048 Uiso 1 1 calc R . .
H68B H 0.0828 0.2129 0.6673 0.048 Uiso 1 1 calc R . .
C69 C 0.3374(4) -0.0424(4) 0.6854(2) 0.047(2) Uani 1 1 d . . .
H69A H 0.3484 -0.0500 0.6593 0.057 Uiso 1 1 calc R . .
H69B H 0.3039 -0.0640 0.6868 0.057 Uiso 1 1 calc R . .
C70 C 0.3756(4) -0.0771(5) 0.7143(3) 0.067(3) Uani 1 1 d . . .
H70A H 0.3847 -0.1214 0.7043 0.080 Uiso 1 1 calc R . .
H70B H 0.3596 -0.0840 0.7387 0.080 Uiso 1 1 calc R . .
C71 C 0.4260(4) -0.0329(5) 0.7220(3) 0.064(3) Uani 1 1 d . . .
H71A H 0.4251 -0.0100 0.7469 0.077 Uiso 1 1 calc R . .
H71B H 0.4561 -0.0626 0.7232 0.077 Uiso 1 1 calc R . .
C72 C 0.4310(4) 0.0207(5) 0.6896(3) 0.056(2) Uani 1 1 d . . .
H72A H 0.4297 -0.0013 0.6643 0.067 Uiso 1 1 calc R . .
H72B H 0.4636 0.0449 0.6936 0.067 Uiso 1 1 calc R . .
C73 C 0.3702(4) 0.5305(4) 0.7078(2) 0.050(2) Uani 1 1 d . . .
H73A H 0.4067 0.5195 0.7070 0.060 Uiso 1 1 calc R . .
H73B H 0.3594 0.5551 0.6841 0.060 Uiso 1 1 calc R . .
C74 C 0.3623(5) 0.5761(4) 0.7437(3) 0.069(3) Uani 1 1 d . . .
H74A H 0.3819 0.5576 0.7663 0.082 Uiso 1 1 calc R . .
H74B H 0.3753 0.6217 0.7390 0.082 Uiso 1 1 calc R . .
C75 C 0.3045(4) 0.5801(4) 0.7518(2) 0.060(3) Uani 1 1 d . . .
H75A H 0.2998 0.5574 0.7763 0.072 Uiso 1 1 calc R . .
H75B H 0.2953 0.6277 0.7548 0.072 Uiso 1 1 calc R . .
C76 C 0.2669(4) 0.5487(3) 0.7206(2) 0.052(2) Uani 1 1 d . . .
H76A H 0.2681 0.5738 0.6964 0.062 Uiso 1 1 calc R . .
H76B H 0.2318 0.5512 0.7289 0.062 Uiso 1 1 calc R . .
C77 C 0.2827(2) 0.3849(4) 0.88522(19) 0.0267(15) Uani 1 1 d . E .
C78 C 0.2563(3) 0.4987(4) 0.88651(19) 0.0337(17) Uani 1 1 d . . .
H78 H 0.2468 0.5275 0.8638 0.040 Uiso 1 1 calc R . .
C79 C 0.3148(3) 0.4967(3) 0.8945(2) 0.0365(17) Uani 1 1 d . . .
H79 H 0.3327 0.5200 0.8742 0.044 Uiso 1 1 calc R . .
C80 C 0.2780(3) 0.5518(3) 0.9461(2) 0.0326(16) Uani 1 1 d . . .
C81 C 0.3780(3) 0.3953(4) 0.90023(19) 0.0337(17) Uani 1 1 d . F .
H81A H 0.3783 0.3521 0.8864 0.040 Uiso 1 1 calc R . .
H81B H 0.4016 0.4259 0.8882 0.040 Uiso 1 1 calc R . .
C82 C 0.3735(3) 0.5454(3) 0.9505(2) 0.044(2) Uani 1 1 d . F .
H82A H 0.3977 0.5518 0.9305 0.053 Uiso 1 1 calc R . .
H82B H 0.3723 0.5875 0.9652 0.053 Uiso 1 1 calc R . .
C83 C 0.3892(3) 0.3227(3) 0.95881(19) 0.0283(15) Uani 1 1 d . E .
C84 C 0.4252(3) 0.4336(4) 0.9653(3) 0.045(2) Uani 0.50 1 d P F 1
C85 C 0.4352(3) 0.3917(4) 1.0046(2) 0.0424(19) Uani 0.50 1 d P F 1
C84A C 0.4252(3) 0.4336(4) 0.9653(3) 0.045(2) Uani 0.50 1 d P F 2
H84A H 0.4573 0.4489 0.9546 0.054 Uiso 0.50 1 calc PR F 2
C85A C 0.4352(3) 0.3917(4) 1.0046(2) 0.0424(19) Uani 0.50 1 d P F 2
H85A H 0.4720 0.3884 1.0131 0.051 Uiso 0.50 1 calc PR F 2
C86 C 0.3839(3) 0.4888(4) 1.0158(2) 0.044(2) Uani 1 1 d . F .
C87 C 0.4132(3) 0.2686(4) 1.0219(2) 0.0360(17) Uani 1 1 d . F .
H87A H 0.4458 0.2683 1.0376 0.043 Uiso 1 1 calc R . .
H87B H 0.4116 0.2272 1.0064 0.043 Uiso 1 1 calc R . .
C88 C 0.4054(3) 0.4197(4) 1.0745(3) 0.048(2) Uani 1 1 d . F .
H88A H 0.4385 0.4006 1.0838 0.058 Uiso 1 1 calc R . .
H88B H 0.4010 0.4627 1.0879 0.058 Uiso 1 1 calc R . .
C89 C 0.3278(3) 0.2310(3) 1.0386(2) 0.0314(16) Uani 1 1 d . E .
C90 C 0.3714(3) 0.2992(3) 1.0850(2) 0.0381(18) Uani 1 1 d . F .
C91 C 0.3185(3) 0.2760(3) 1.10034(18) 0.0278(15) Uani 1 1 d . F .
C92 C 0.3203(3) 0.3988(4) 1.09748(19) 0.0327(16) Uani 1 1 d . F .
C93 C 0.2473(3) 0.2002(3) 1.0672(2) 0.0344(17) Uani 1 1 d . F .
H93A H 0.2424 0.1842 1.0934 0.041 Uiso 1 1 calc R . .
H93B H 0.2506 0.1603 1.0509 0.041 Uiso 1 1 calc R . .
C94 C 0.2398(3) 0.3484(4) 1.1190(2) 0.0420(19) Uani 1 1 d . F .
H94A H 0.2370 0.3918 1.1323 0.050 Uiso 1 1 calc R . .
H94B H 0.2342 0.3125 1.1377 0.050 Uiso 1 1 calc R . .
C95 C 0.1813(3) 0.2349(3) 1.0143(2) 0.0335(17) Uani 1 1 d . E .
C96 C 0.1722(3) 0.2856(4) 1.0756(2) 0.0361(18) Uani 1 1 d . F .
H96 H 0.1583 0.2624 1.0979 0.043 Uiso 1 1 calc R . .
C97 C 0.1276(3) 0.3090(4) 1.0466(2) 0.0364(18) Uani 1 1 d . F .
H97 H 0.0936 0.2945 1.0544 0.044 Uiso 1 1 calc R . .
C98 C 0.1730(3) 0.4030(4) 1.0742(2) 0.0335(17) Uani 1 1 d . F .
C99 C 0.1065(3) 0.2816(3) 0.9741(2) 0.0317(16) Uani 1 1 d . F .
H99A H 0.1104 0.2398 0.9594 0.038 Uiso 1 1 calc R . .
H99B H 0.0707 0.2848 0.9806 0.038 Uiso 1 1 calc R . .
C100 C 0.1003(3) 0.4300(4) 1.0267(2) 0.042(2) Uani 1 1 d . F .
H11C H 0.0994 0.4721 1.0415 0.051 Uiso 1 1 calc R . .
H11D H 0.0655 0.4115 1.0243 0.051 Uiso 1 1 calc R . .
C101 C 0.1539(2) 0.3342(3) 0.9210(2) 0.0285(15) Uani 1 1 d . E .
C102 C 0.0975(3) 0.4088(3) 0.9529(2) 0.0294(16) Uani 1 1 d . F .
C103 C 0.1245(3) 0.4493(4) 0.9196(2) 0.0302(15) Uani 1 1 d . F .
C104 C 0.1460(3) 0.5001(3) 0.9802(2) 0.0321(16) Uani 1 1 d . F .
C105 C 0.1894(2) 0.4056(3) 0.87075(19) 0.0247(14) Uani 1 1 d . F .
H15C H 0.1908 0.3620 0.8575 0.030 Uiso 1 1 calc R . .
H15D H 0.1716 0.4375 0.8528 0.030 Uiso 1 1 calc R . .
C106 C 0.1865(3) 0.5522(3) 0.9260(2) 0.0351(17) Uani 1 1 d . F .
H16E H 0.1717 0.5668 0.9006 0.042 Uiso 1 1 calc R . .
H16F H 0.1884 0.5920 0.9429 0.042 Uiso 1 1 calc R . .
C107 C 0.4185(3) 0.2820(4) 1.1150(3) 0.053(2) Uani 1 1 d . . .
H17W H 0.4260 0.2335 1.1139 0.063 Uiso 1 1 calc R . .
H17Z H 0.4489 0.3066 1.1078 0.063 Uiso 1 1 calc R . .
C108 C 0.4065(4) 0.3018(4) 1.1574(2) 0.060(3) Uani 1 1 d . . .
H18C H 0.4352 0.2870 1.1751 0.072 Uiso 1 1 calc R . .
H18D H 0.4046 0.3512 1.1591 0.072 Uiso 1 1 calc R . .
C109 C 0.3568(4) 0.2718(5) 1.1710(2) 0.063(3) Uani 1 1 d . . .
H19E H 0.3653 0.2403 1.1923 0.076 Uiso 1 1 calc R . .
H19F H 0.3360 0.3083 1.1809 0.076 Uiso 1 1 calc R . .
C110 C 0.3256(4) 0.2349(4) 1.1393(2) 0.057(2) Uani 1 1 d . . .
H11E H 0.2917 0.2247 1.1482 0.069 Uiso 1 1 calc R . .
H11F H 0.3424 0.1918 1.1343 0.069 Uiso 1 1 calc R . .
C111 C 0.0397(3) 0.4100(5) 0.9464(3) 0.052(2) Uani 1 1 d . . .
H11U H 0.0244 0.3898 0.9687 0.063 Uiso 1 1 calc R . .
H11V H 0.0291 0.3830 0.9236 0.063 Uiso 1 1 calc R . .
C112 C 0.0196(3) 0.4857(5) 0.9406(3) 0.061(3) Uani 1 1 d . . .
H11G H -0.0178 0.4855 0.9360 0.073 Uiso 1 1 calc R . .
H11H H 0.0284 0.5118 0.9641 0.073 Uiso 1 1 calc R . .
C113 C 0.0435(5) 0.5194(7) 0.9062(3) 0.091(4) Uani 1 1 d . . .
H11I H 0.0582 0.5629 0.9147 0.109 Uiso 1 1 calc R . .
H11J H 0.0164 0.5286 0.8861 0.109 Uiso 1 1 calc R . .
C114 C 0.0858(3) 0.4768(5) 0.8887(3) 0.056(2) Uani 1 1 d . . .
H11K H 0.0698 0.4389 0.8741 0.068 Uiso 1 1 calc R . .
H11L H 0.1036 0.5049 0.8706 0.068 Uiso 1 1 calc R . .
C115 C 0.4779(8) 0.4479(12) 0.9511(7) 0.083(3) Uani 0.50 1 d P F 1
H11M H 0.4965 0.4778 0.9697 0.100 Uiso 0.50 1 calc PR F 1
H11N H 0.4736 0.4721 0.9265 0.100 Uiso 0.50 1 calc PR F 1
C116 C 0.5114(9) 0.3834(13) 0.9454(8) 0.083(3) Uani 0.50 1 d P F 1
H11O H 0.4926 0.3519 0.9279 0.100 Uiso 0.50 1 calc PR F 1
H11P H 0.5431 0.3963 0.9338 0.100 Uiso 0.50 1 calc PR F 1
C117 C 0.5244(9) 0.3490(13) 0.9844(7) 0.083(3) Uani 0.50 1 d P F 1
H11Q H 0.5168 0.3006 0.9821 0.100 Uiso 0.50 1 calc PR F 1
H11R H 0.5611 0.3540 0.9914 0.100 Uiso 0.50 1 calc PR F 1
C118 C 0.4944(8) 0.3788(12) 1.0162(7) 0.083(3) Uani 0.50 1 d P F 1
H11S H 0.5102 0.4217 1.0245 0.100 Uiso 0.50 1 calc PR F 1
H11T H 0.4972 0.3481 1.0384 0.100 Uiso 0.50 1 calc PR F 1
N1 N 0.2229(2) 0.0261(3) 0.98240(15) 0.0299(13) Uani 1 1 d . . .
N2 N 0.30779(19) 0.0377(3) 0.99072(14) 0.0206(11) Uani 1 1 d . . .
N3 N 0.2261(2) -0.0755(3) 1.02357(16) 0.0269(6) Uani 1 1 d . . .
N4 N 0.3122(2) -0.0678(3) 1.02721(15) 0.0269(6) Uani 1 1 d . . .
N5 N 0.3892(2) 0.0072(3) 0.96298(14) 0.0269(12) Uani 1 1 d . . .
N6 N 0.4209(2) -0.0487(3) 0.91403(15) 0.0329(14) Uani 1 1 d . . .
N7 N 0.3915(2) -0.0997(3) 1.00014(14) 0.0235(12) Uani 1 1 d . . .
N8 N 0.4300(2) -0.1518(3) 0.95169(15) 0.0282(13) Uani 1 1 d . . .
N9 N 0.40449(19) -0.1138(3) 0.85488(16) 0.0243(12) Uani 1 1 d . . .
N10 N 0.3403(2) -0.1577(3) 0.81597(16) 0.0300(13) Uani 1 1 d . . .
N11 N 0.4089(2) -0.2188(3) 0.89361(15) 0.0287(13) Uani 1 1 d . . .
N12 N 0.3415(2) -0.2579(3) 0.85775(15) 0.0253(12) Uani 1 1 d . . .
N13 N 0.2462(2) -0.1642(3) 0.81293(16) 0.0313(13) Uani 1 1 d . . .
N14 N 0.1720(2) -0.1335(3) 0.83688(17) 0.0317(13) Uani 1 1 d . . .
N15 N 0.2482(2) -0.2675(3) 0.85081(16) 0.0282(13) Uani 1 1 d . . .
N16 N 0.1735(2) -0.2380(3) 0.87563(16) 0.0305(13) Uani 1 1 d . . .
N17 N 0.1320(2) -0.0740(3) 0.88992(16) 0.0308(13) Uani 1 1 d . . .
N18 N 0.1485(2) -0.0133(3) 0.94272(16) 0.0283(13) Uani 1 1 d . . .
N19 N 0.1332(2) -0.1803(3) 0.92760(16) 0.0295(13) Uani 1 1 d . . .
N20 N 0.1538(2) -0.1190(3) 0.98049(14) 0.0255(12) Uani 1 1 d . . .
N21 N 0.1616(2) 0.1501(3) 0.74102(17) 0.0363(14) Uani 1 1 d . . .
N22 N 0.2224(2) 0.0728(3) 0.73212(16) 0.0309(13) Uani 1 1 d . . .
N23 N 0.1517(2) 0.1646(4) 0.67059(19) 0.0451(17) Uani 1 1 d . . .
N24 N 0.2085(2) 0.0827(3) 0.66157(16) 0.0346(14) Uani 1 1 d . . .
N25 N 0.3141(2) 0.0497(3) 0.72950(16) 0.0352(14) Uani 1 1 d . . .
N26 N 0.3862(2) 0.1111(3) 0.72892(17) 0.0378(15) Uani 1 1 d . . .
N27 N 0.3010(2) 0.0674(3) 0.65995(17) 0.0340(8) Uani 1 1 d . . .
N28 N 0.3780(2) 0.1135(3) 0.65700(17) 0.0340(8) Uani 1 1 d . . .
N29 N 0.4301(2) 0.2195(4) 0.7325(2) 0.0482(17) Uani 1 1 d . . .
N30 N 0.4201(3) 0.3314(3) 0.73676(17) 0.0426(10) Uani 1 1 d . . .
N31 N 0.4183(2) 0.2269(4) 0.66110(19) 0.0445(16) Uani 1 1 d . . .
N32 N 0.4054(3) 0.3387(3) 0.66571(19) 0.0453(16) Uani 1 1 d . . .
N33 N 0.3566(3) 0.4221(3) 0.74464(17) 0.0426(10) Uani 1 1 d . . .
N34 N 0.2728(3) 0.4335(3) 0.74893(18) 0.0409(15) Uani 1 1 d . . .
N35 N 0.3401(2) 0.4246(3) 0.67320(18) 0.0352(14) Uani 1 1 d . . .
N36 N 0.2569(2) 0.4454(3) 0.67902(17) 0.0354(14) Uani 1 1 d . . .
N37 N 0.1895(2) 0.3717(3) 0.75040(17) 0.0377(15) Uani 1 1 d . . .
N38 N 0.1488(2) 0.2720(3) 0.74666(18) 0.0385(15) Uani 1 1 d . . .
N39 N 0.1751(3) 0.3864(3) 0.68049(17) 0.0372(15) Uani 1 1 d . . .
N40 N 0.1341(3) 0.2865(3) 0.67622(18) 0.0418(15) Uani 1 1 d . . .
N41 N 0.2417(2) 0.4295(3) 0.87893(15) 0.0235(12) Uani 1 1 d . . .
N42 N 0.3252(2) 0.4243(3) 0.89546(16) 0.0293(13) Uani 1 1 d . . .
N43 N 0.2374(2) 0.5285(3) 0.92178(15) 0.0265(12) Uani 1 1 d . . .
N44 N 0.3221(2) 0.5314(3) 0.93181(17) 0.0366(15) Uani 1 1 d . . .
N45 N 0.3965(2) 0.3842(3) 0.93997(17) 0.0338(14) Uani 1 1 d . . .
N46 N 0.4122(2) 0.3268(3) 0.99622(17) 0.0368(14) Uani 1 1 d . . .
N47 N 0.3925(3) 0.4908(3) 0.97653(19) 0.0503(18) Uani 1 1 d . . .
N48 N 0.4057(3) 0.4330(3) 1.03127(18) 0.0445(16) Uani 1 1 d . . .
N49 N 0.3709(2) 0.2683(3) 1.04763(17) 0.0332(13) Uani 1 1 d . . .
N50 N 0.2944(2) 0.2375(3) 1.06809(18) 0.0393(15) Uani 1 1 d . . .
N51 N 0.3656(3) 0.3745(3) 1.08362(19) 0.0390(15) Uani 1 1 d . . .
N52 N 0.2909(2) 0.3420(3) 1.10670(18) 0.0373(15) Uani 1 1 d . . .
N53 N 0.2018(2) 0.2372(3) 1.05323(17) 0.0337(14) Uani 1 1 d . . .
N54 N 0.1403(2) 0.2790(3) 1.01014(18) 0.0390(15) Uani 1 1 d . . .
N55 N 0.1990(3) 0.3447(3) 1.08803(19) 0.0430(16) Uani 1 1 d . . .
N56 N 0.1342(2) 0.3816(3) 1.04804(17) 0.0361(14) Uani 1 1 d . . .
N57 N 0.1191(2) 0.3403(3) 0.95010(17) 0.0307(13) Uani 1 1 d . . .
N58 N 0.1584(2) 0.3972(3) 0.90454(16) 0.0309(13) Uani 1 1 d . . .
N59 N 0.1164(2) 0.4454(3) 0.98792(17) 0.0317(13) Uani 1 1 d . . .
N60 N 0.1523(2) 0.5036(3) 0.94153(15) 0.0292(13) Uani 1 1 d . . .
O1 O 0.2659(2) 0.0836(2) 0.93593(14) 0.0331(11) Uani 1 1 d . . .
O2 O 0.3683(2) 0.0431(2) 0.89939(15) 0.0400(12) Uani 1 1 d . . .
O3 O 0.3453(2) -0.0397(2) 0.82393(15) 0.0400(12) Uani 1 1 d . . .
O4 O 0.2240(2) -0.0500(2) 0.81504(16) 0.0431(13) Uani 1 1 d . . .
O5 O 0.1742(2) 0.0279(3) 0.88444(15) 0.0410(13) Uani 1 1 d . . .
O6 O 0.27315(17) -0.1745(2) 1.02901(12) 0.0269(6) Uani 1 1 d . . .
O7 O 0.38258(19) -0.2155(2) 0.99465(14) 0.0361(12) Uani 1 1 d . . .
O8 O 0.3558(2) -0.2970(2) 0.92009(14) 0.0392(12) Uani 1 1 d . . .
O9 O 0.23073(19) -0.3119(2) 0.91123(13) 0.0350(12) Uani 1 1 d . . .
O10 O 0.1834(2) -0.2288(2) 0.97687(13) 0.0378(12) Uani 1 1 d . . .
O11 O 0.2254(2) 0.1328(3) 0.79067(12) 0.0376(12) Uani 1 1 d . . .
O12 O 0.3405(2) 0.1153(3) 0.78388(14) 0.0443(13) Uani 1 1 d . . .
O13 O 0.4006(2) 0.2633(3) 0.78977(15) 0.0497(14) Uani 1 1 d . . .
O14 O 0.3195(2) 0.3759(3) 0.79835(13) 0.0449(14) Uani 1 1 d . . .
O15 O 0.2098(2) 0.2908(2) 0.79764(14) 0.0402(13) Uani 1 1 d . . .
O16 O 0.1944(2) -0.1648(3) 1.11378(15) 0.0456(13) Uani 1 1 d . . .
O17 O 0.3144(2) -0.1428(3) 1.11040(13) 0.0443(13) Uani 1 1 d . . .
O18 O 0.3695(2) -0.2809(3) 1.11241(15) 0.0484(14) Uani 1 1 d . . .
O19 O 0.2823(2) -0.3911(2) 1.12402(14) 0.0393(12) Uani 1 1 d . . .
O20 O 0.1752(2) -0.3243(3) 1.12274(14) 0.0426(13) Uani 1 1 d . . .
O21 O 0.28190(17) 0.3235(2) 0.88155(13) 0.0283(10) Uani 1 1 d . . .
O22 O 0.3693(2) 0.2732(3) 0.94325(15) 0.0411(12) Uani 1 1 d . . .
O23 O 0.31737(19) 0.1960(2) 1.00873(14) 0.0342(12) Uani 1 1 d . . .
O24 O 0.1976(2) 0.1973(2) 0.98992(14) 0.0355(12) Uani 1 1 d . . .
O25 O 0.1756(2) 0.2823(2) 0.91322(15) 0.0391(13) Uani 1 1 d . . .
O26 O 0.2728(2) -0.4159(2) 0.97686(15) 0.0429(14) Uani 1 1 d . . .
O27 O 0.3596(3) 0.5322(3) 1.03216(17) 0.0552(16) Uani 1 1 d . . .
O28 O 0.3087(2) 0.4568(2) 1.10248(15) 0.0400(12) Uani 1 1 d . . .
O29 O 0.1861(2) 0.4628(2) 1.08311(14) 0.0382(12) Uani 1 1 d . . .
O30 O 0.1652(2) 0.5393(3) 1.00596(14) 0.0452(14) 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
K2 O1W K3 94.64(16) . .
K2 O1W K1 82.40(15) . .
K3 O1W K1 83.78(15) . .
K6 O2W K5 91.57(17) . .
K6 O2W K4 102.17(19) . .
K5 O2W K4 82.77(15) . .
K3 O3W K1 93.38(17) . .
K3 O3W K2 92.88(19) . .
K1 O3W K2 82.79(16) . .
K5 O4W K4 83.30(18) . .
K5 O4W K6 79.25(16) . .
K4 O4W K6 87.17(18) . .
O1 K1 O4 125.72(15) . .
O1 K1 O2 67.81(15) . .
O4 K1 O2 122.66(16) . .
O1 K1 O5 66.04(15) . .
O4 K1 O5 68.69(15) . .
O2 K1 O5 125.95(16) . .
O1 K1 O11 128.49(14) . .
O4 K1 O11 80.21(15) . .
O2 K1 O11 140.04(16) . .
O5 K1 O11 91.67(16) . .
O1 K1 O3W 72.89(14) . .
O4 K1 O3W 119.22(18) . .
O2 K1 O3W 117.86(17) . .
O5 K1 O3W 72.58(17) . .
O11 K1 O3W 55.92(13) . .
O1 K1 O3 125.12(15) . .
O4 K1 O3 66.02(15) . .
O2 K1 O3 64.50(14) . .
O5 K1 O3 127.27(15) . .
O11 K1 O3 105.61(14) . .
O3W K1 O3 155.92(15) . .
O1 K1 O1W 71.39(14) . .
O4 K1 O1W 161.57(15) . .
O2 K1 O1W 53.37(13) . .
O5 K1 O1W 129.32(15) . .
O11 K1 O1W 94.02(14) . .
O3W K1 O1W 69.61(16) . .
O3 K1 O1W 99.29(14) . .
O1 K1 O12 137.70(15) . .
O4 K1 O12 96.21(14) . .
O2 K1 O12 86.10(15) . .
O5 K1 O12 147.94(15) . .
O11 K1 O12 57.16(14) . .
O3W K1 O12 92.74(14) . .
O3 K1 O12 63.20(13) . .
O1W K1 O12 66.32(14) . .
O1 K1 K2 101.32(10) . .
O4 K1 K2 127.62(12) . .
O2 K1 K2 93.58(11) . .
O5 K1 K2 121.56(12) . .
O11 K1 K2 50.45(11) . .
O3W K1 K2 49.95(12) . .
O3 K1 K2 107.10(11) . .
O1W K1 K2 43.58(9) . .
O12 K1 K2 45.75(9) . .
O1 K1 K3 38.79(9) . .
O4 K1 K3 151.19(12) . .
O2 K1 K3 78.24(11) . .
O5 K1 K3 83.04(11) . .
O11 K1 K3 95.72(10) . .
O3W K1 K3 42.44(11) . .
O3 K1 K3 141.18(11) . .
O1W K1 K3 46.28(10) . .
O12 K1 K3 105.51(10) . .
K2 K1 K3 63.10(4) . .
O15 K2 O13 133.27(16) . .
O15 K2 O14 74.21(17) . .
O13 K2 O14 68.36(17) . .
O15 K2 O1W 135.12(17) . .
O13 K2 O1W 90.06(17) . .
O14 K2 O1W 124.73(17) . .
O15 K2 O21 75.39(14) . .
O13 K2 O21 115.97(16) . .
O14 K2 O21 71.50(13) . .
O1W K2 O21 74.50(15) . .
O15 K2 O12 120.23(16) . .
O13 K2 O12 71.43(17) . .
O14 K2 O12 132.19(16) . .
O1W K2 O12 79.28(15) . .
O21 K2 O12 152.58(15) . .
O15 K2 O3W 62.90(15) . .
O13 K2 O3W 163.78(16) . .
O14 K2 O3W 124.72(16) . .
O1W K2 O3W 74.56(17) . .
O21 K2 O3W 65.42(13) . .
O12 K2 O3W 100.07(15) . .
O15 K2 O11 65.05(14) . .
O13 K2 O11 127.42(15) . .
O14 K2 O11 133.23(16) . .
O1W K2 O11 100.73(16) . .
O21 K2 O11 116.52(14) . .
O12 K2 O11 60.72(15) . .
O3W K2 O11 53.01(13) . .
O15 K2 K1 100.98(12) . .
O13 K2 K1 119.04(13) . .
O14 K2 K1 171.60(13) . .
O1W K2 K1 54.01(12) . .
O21 K2 K1 100.77(10) . .
O12 K2 K1 56.16(11) . .
O3W K2 K1 47.26(10) . .
O11 K2 K1 46.73(9) . .
O15 K2 K3 90.90(11) . .
O13 K2 K3 128.17(13) . .
O14 K2 K3 111.51(11) . .
O1W K2 K3 45.40(12) . .
O21 K2 K3 40.32(9) . .
O12 K2 K3 113.32(11) . .
O3W K2 K3 41.56(11) . .
O11 K2 K3 91.68(9) . .
K1 K2 K3 61.18(4) . .
O1 K3 O24 79.48(15) . .
O1 K3 O23 81.05(14) . .
O24 K3 O23 69.46(15) . .
O1 K3 O25 114.18(16) . .
O24 K3 O25 69.38(15) . .
O23 K3 O25 131.97(14) . .
O1 K3 O22 113.63(16) . .
O24 K3 O22 132.30(16) . .
O23 K3 O22 68.02(15) . .
O25 K3 O22 130.47(15) . .
O1 K3 O21 136.28(15) . .
O24 K3 O21 133.56(15) . .
O23 K3 O21 131.83(15) . .
O25 K3 O21 68.45(14) . .
O22 K3 O21 68.59(15) . .
O1 K3 O3W 75.94(15) . .
O24 K3 O3W 105.00(17) . .
O23 K3 O3W 156.97(15) . .
O25 K3 O3W 59.71(16) . .
O22 K3 O3W 122.54(17) . .
O21 K3 O3W 68.72(15) . .
O1 K3 O1W 75.69(15) . .
O24 K3 O1W 154.74(15) . .
O23 K3 O1W 101.79(14) . .
O25 K3 O1W 125.75(14) . .
O22 K3 O1W 57.02(15) . .
O21 K3 O1W 70.29(13) . .
O3W K3 O1W 73.45(17) . .
O1 K3 C1 17.76(15) . .
O24 K3 C1 67.22(14) . .
O23 K3 C1 65.21(15) . .
O25 K3 C1 117.90(15) . .
O22 K3 C1 111.56(16) . .
O21 K3 C1 153.65(14) . .
O3W K3 C1 91.88(16) . .
O1W K3 C1 87.54(14) . .
O1 K3 K1 40.61(11) . .
O24 K3 K1 111.02(10) . .
O23 K3 K1 115.43(10) . .
O25 K3 K1 101.66(11) . .
O22 K3 K1 106.00(11) . .
O21 K3 K1 95.74(10) . .
O3W K3 K1 44.18(11) . .
O1W K3 K1 49.93(11) . .
C1 K3 K1 58.30(11) . .
O1 K3 K2 95.79(11) . .
O24 K3 K2 149.82(12) . .
O23 K3 K2 139.75(11) . .
O25 K3 K2 86.09(11) . .
O22 K3 K2 77.05(11) . .
O21 K3 K2 40.71(9) . .
O3W K3 K2 45.56(13) . .
O1W K3 K2 39.96(10) . .
C1 K3 K2 112.94(11) . .
K1 K3 K2 55.72(4) . .
O19 K4 O29 94.17(16) . 1_545
O19 K4 O28 70.35(15) . 1_545
O29 K4 O28 71.03(16) 1_545 1_545
O19 K4 O30 135.26(18) . 1_545
O29 K4 O30 67.29(16) 1_545 1_545
O28 K4 O30 131.48(16) 1_545 1_545
O19 K4 O26 134.36(15) . .
O29 K4 O26 130.04(16) 1_545 .
O28 K4 O26 128.44(17) 1_545 .
O30 K4 O26 68.63(16) 1_545 .
O19 K4 O27 96.07(17) . 1_545
O29 K4 O27 132.34(16) 1_545 1_545
O28 K4 O27 69.10(16) 1_545 1_545
O30 K4 O27 126.95(17) 1_545 1_545
O26 K4 O27 64.44(17) . 1_545
O19 K4 O2W 71.39(14) . .
O29 K4 O2W 165.08(15) 1_545 .
O28 K4 O2W 106.27(16) 1_545 .
O30 K4 O2W 120.26(16) 1_545 .
O26 K4 O2W 63.54(14) . .
O27 K4 O2W 55.55(15) 1_545 .
O19 K4 O4W 88.24(17) . .
O29 K4 O4W 102.72(17) 1_545 .
O28 K4 O4W 156.75(17) 1_545 .
O30 K4 O4W 59.43(17) 1_545 .
O26 K4 O4W 73.16(17) . .
O27 K4 O4W 123.98(17) 1_545 .
O2W K4 O4W 73.80(17) . .
O19 K4 K5 46.36(10) . .
O29 K4 K5 119.00(11) 1_545 .
O28 K4 K5 115.19(11) 1_545 .
O30 K4 K5 106.18(12) 1_545 .
O26 K4 K5 94.87(10) . .
O27 K4 K5 101.12(12) 1_545 .
O2W K4 K5 47.99(10) . .
O4W K4 K5 47.16(13) . .
O19 K4 K6 99.26(11) . .
O29 K4 K6 149.01(12) 1_545 .
O28 K4 K6 139.89(13) 1_545 .
O30 K4 K6 83.73(11) 1_545 .
O26 K4 K6 37.38(10) . .
O27 K4 K6 73.92(12) 1_545 .
O2W K4 K6 36.66(11) . .
O4W K4 K6 50.38(13) . .
K5 K4 K6 57.55(4) . .
O16 K5 O17 70.31(17) . .
O16 K5 O6 84.35(15) . .
O17 K5 O6 65.71(14) . .
O16 K5 O19 128.32(16) . .
O17 K5 O19 125.76(17) . .
O6 K5 O19 146.76(15) . .
O16 K5 O20 69.89(17) . .
O17 K5 O20 131.88(16) . .
O6 K5 O20 134.17(16) . .
O19 K5 O20 65.62(16) . .
O16 K5 O18 130.66(17) . .
O17 K5 O18 65.80(17) . .
O6 K5 O18 97.00(15) . .
O19 K5 O18 67.69(17) . .
O20 K5 O18 128.63(17) . .
O16 K5 O4W 96.97(19) . .
O17 K5 O4W 144.79(16) . .
O6 K5 O4W 80.78(15) . .
O19 K5 O4W 88.26(16) . .
O20 K5 O4W 66.20(17) . .
O18 K5 O4W 132.09(18) . .
O16 K5 O2W 160.15(16) . .
O17 K5 O2W 104.37(16) . .
O6 K5 O2W 76.20(14) . .
O19 K5 O2W 70.73(14) . .
O20 K5 O2W 121.90(16) . .
O18 K5 O2W 57.13(15) . .
O4W K5 O2W 76.28(18) . .
O16 K5 K4 137.91(14) . .
O17 K5 K4 151.77(13) . .
O6 K5 K4 109.38(10) . .
O19 K5 K4 43.98(11) . .
O20 K5 K4 72.69(12) . .
O18 K5 K4 88.21(12) . .
O4W K5 K4 49.54(12) . .
O2W K5 K4 49.25(11) . .
O16 K5 K6 118.83(12) . .
O17 K5 K6 100.25(11) . .
O6 K5 K6 41.98(9) . .
O19 K5 K6 106.64(11) . .
O20 K5 K6 122.24(12) . .
O18 K5 K6 90.62(11) . .
O4W K5 K6 56.20(13) . .
O2W K5 K6 42.03(11) . .
K4 K5 K6 67.74(4) . .
O2W K6 O6 80.94(14) . .
O2W K6 O9 138.20(16) . .
O6 K6 O9 130.46(15) . .
O2W K6 O7 72.75(16) . .
O6 K6 O7 73.02(14) . .
O9 K6 O7 135.84(15) . .
O2W K6 O8 106.39(16) . .
O6 K6 O8 134.74(15) . .
O9 K6 O8 72.61(15) . .
O7 K6 O8 67.32(15) . .
O2W K6 O26 67.57(16) . .
O6 K6 O26 134.68(16) . .
O9 K6 O26 70.68(15) . .
O7 K6 O26 123.13(16) . .
O8 K6 O26 86.62(16) . .
O2W K6 O10 118.38(16) . .
O6 K6 O10 65.99(14) . .
O9 K6 O10 67.69(14) . .
O7 K6 O10 134.03(14) . .
O8 K6 O10 134.11(15) . .
O26 K6 O10 100.77(16) . .
O2W K6 O9W 145.4(2) . .
O6 K6 O9W 74.7(2) . .
O9 K6 O9W 76.1(2) . .
O7 K6 O9W 76.8(2) . .
O8 K6 O9W 75.8(2) . .
O26 K6 O9W 145.8(2) . .
O10 K6 O9W 73.2(2) . .
O2W K6 O4W 70.68(17) . .
O6 K6 O4W 72.42(14) . .
O9 K6 O4W 91.46(15) . .
O7 K6 O4W 132.63(15) . .
O8 K6 O4W 152.70(15) . .
O26 K6 O4W 66.94(16) . .
O10 K6 O4W 50.80(14) . .
O9W K6 O4W 122.6(2) . .
O2W K6 K5 46.40(12) . .
O6 K6 K5 43.08(9) . .
O9 K6 K5 135.44(12) . .
O7 K6 K5 88.21(11) . .
O8 K6 K5 149.47(12) . .
O26 K6 K5 92.41(12) . .
O10 K6 K5 76.04(10) . .
O9W K6 K5 117.5(2) . .
O4W K6 K5 44.55(11) . .
O2W K6 K4 41.17(12) . .
O6 K6 K4 97.50(10) . .
O9 K6 K4 100.74(11) . .
O7 K6 K4 113.59(11) . .
O8 K6 K4 117.57(11) . .
O26 K6 K4 37.77(11) . .
O10 K6 K4 92.04(10) . .
O9W K6 K4 165.0(2) . .
O4W K6 K4 42.44(10) . .
K5 K6 K4 54.71(4) . .
O1 C1 N2 126.3(6) . .
O1 C1 N1 124.2(6) . .
N2 C1 N1 109.4(6) . .
O1 C1 K3 41.5(3) . .
N2 C1 K3 109.9(4) . .
N1 C1 K3 119.5(4) . .
N3 C2 N1 114.6(5) . .
N3 C2 C3 103.9(5) . .
N1 C2 C3 105.5(5) . .
N4 C3 N2 112.6(5) . .
N4 C3 C2 102.9(6) . .
N2 C3 C2 100.5(5) . .
O6 C4 N3 126.3(6) . .
O6 C4 N4 126.1(6) . .
N3 C4 N4 107.4(5) . .
N5 C5 N2 113.8(5) . .
N4 C6 N7 110.5(5) . .
O2 C7 N6 125.3(6) . .
O2 C7 N5 125.7(6) . .
N6 C7 N5 109.0(6) . .
N5 C8 N7 115.0(5) . .
N5 C8 C9 105.1(5) . .
N7 C8 C9 102.6(5) . .
N8 C9 N6 113.0(6) . .
N8 C9 C8 105.4(5) . .
N6 C9 C8 101.3(5) . .
O7 C10 N7 125.7(6) . .
O7 C10 N8 125.4(6) . .
N7 C10 N8 108.9(5) . .
N9 C11 N6 111.8(5) . .
N8 C12 N11 114.0(6) . .
O3 C13 N10 129.7(7) . .
O3 C13 N9 123.7(7) . .
N10 C13 N9 106.4(6) . .
N9 C14 N11 113.1(5) . .
N9 C14 C31 112.2(5) . .
N11 C14 C31 111.8(5) . .
N9 C14 C15 103.8(5) . .
N11 C14 C15 102.3(5) . .
C31 C14 C15 113.0(5) . .
N10 C15 N12 113.9(6) . .
N10 C15 C34 113.7(6) . .
N12 C15 C34 111.0(5) . .
N10 C15 C14 102.7(5) . .
N12 C15 C14 102.5(5) . .
C34 C15 C14 112.2(6) . .
O8 C16 N11 129.2(7) . .
O8 C16 N12 123.1(7) . .
N11 C16 N12 107.7(5) . .
N13 C17 N10 113.9(6) . .
N12 C18 N15 113.9(5) . .
O4 C19 N14 124.7(7) . .
O4 C19 N13 127.8(6) . .
N14 C19 N13 107.5(5) . .
N15 C20 N13 115.2(6) . .
N15 C20 C21 103.7(5) . .
N13 C20 C21 103.6(5) . .
N16 C21 N14 112.8(6) . .
N16 C21 C20 103.6(5) . .
N14 C21 C20 102.8(5) . .
O9 C22 N15 125.1(7) . .
O9 C22 N16 126.5(6) . .
N15 C22 N16 108.3(6) . .
N14 C23 N17 112.5(6) . .
N16 C24 N19 113.3(6) . .
O5 C25 N17 129.2(6) . .
O5 C25 N18 126.0(6) . .
N17 C25 N18 104.7(5) . .
N17 C26 N19 115.9(6) . .
N17 C26 C35 112.9(6) . .
N19 C26 C35 112.5(6) . .
N17 C26 C27 102.9(5) . .
N19 C26 C27 101.6(5) . .
C35 C26 C27 109.8(6) . .
N20 C27 N18 111.0(5) . .
N20 C27 C38 112.0(6) . .
N18 C27 C38 111.1(5) . .
N20 C27 C26 103.6(5) . .
N18 C27 C26 101.8(5) . .
C38 C27 C26 116.7(6) . .
O10 C28 N20 126.2(6) . .
O10 C28 N19 122.2(6) . .
N20 C28 N19 111.6(6) . .
N1 C29 N18 112.1(6) . .
N3 C30 N20 114.3(5) . .
C14 C31 C32 110.1(5) . .
C33 C32 C31 112.2(6) . .
C32 C33 C34 113.3(5) . .
C15 C34 C33 112.5(6) . .
C26 C35 C36 112.0(7) . .
C35 C36 C37 110.6(7) . .
C36 C37 C38 115.7(8) . .
C27 C38 C37 108.2(7) . .
O11 C39 N21 127.9(7) . .
O11 C39 N22 123.9(7) . .
N21 C39 N22 108.1(6) . .
N23 C40 N21 114.9(6) . .
N23 C40 C41 102.5(6) . .
N21 C40 C41 100.8(6) . .
N22 C41 N24 115.8(6) . .
N22 C41 C40 104.9(6) . .
N24 C41 C40 102.7(6) . .
C10D C10C C10A 121.3(18) . .
C10C C10D C10B 108.7(18) . .
O16 C42 N23 126.7(8) 4 .
O16 C42 N24 125.3(7) 4 .
N23 C42 N24 107.9(6) . .
N22 C43 N25 115.6(6) . .
N24 C44 N27 114.0(6) . .
O12 C45 N25 127.9(7) . .
O12 C45 N26 122.5(7) . .
N25 C45 N26 109.6(6) . .
N27 C46 N25 112.5(6) . .
N27 C46 C69 114.4(6) . .
N25 C46 C69 112.8(6) . .
N27 C46 C47 101.7(5) . .
N25 C46 C47 101.8(6) . .
C69 C46 C47 112.5(6) . .
N28 C47 N26 114.9(6) . .
N28 C47 C46 102.8(6) . .
N26 C47 C46 103.5(6) . .
N28 C47 C72 111.3(6) . .
N26 C47 C72 112.6(7) . .
C46 C47 C72 110.9(6) . .
O17 C48 N28 126.9(7) 4 .
O17 C48 N27 124.2(7) 4 .
N28 C48 N27 108.9(6) . .
N29 C49 N26 115.0(6) . .
N31 C50 N28 115.1(6) . .
O13 C51 N29 125.6(8) . .
O13 C51 N30 126.1(8) . .
N29 C51 N30 107.8(7) . .
N29 C52 N31 116.0(7) . .
N29 C52 C53 103.9(7) . .
N31 C52 C53 102.3(6) . .
N30 C53 N32 116.8(7) . .
N30 C53 C52 102.7(7) . .
N32 C53 C52 104.0(6) . .
O18 C54 N31 125.4(8) 4 .
O18 C54 N32 124.2(7) 4 .
N31 C54 N32 110.0(7) . .
N30 C55 N33 115.5(6) . .
N35 C56 N32 112.2(6) . .
O14 C57 N34 128.1(10) . .
O14 C57 N33 124.1(10) . .
N34 C57 N33 107.8(8) . .
N35 C58 C59 103.9(6) . .
N35 C58 N33 112.3(6) . .
C59 C58 N33 104.1(6) . .
N35 C58 C73 110.3(6) . .
C59 C58 C73 115.1(7) . .
N33 C58 C73 110.8(7) . .
N36 C59 N34 113.5(6) . .
N36 C59 C58 104.8(6) . .
N34 C59 C58 103.6(6) . .
N36 C59 C76 111.8(7) . .
N34 C59 C76 109.6(6) . .
C58 C59 C76 113.2(7) . .
O19 C60 N35 124.7(8) 4 .
O19 C60 N36 124.6(8) 4 .
N35 C60 N36 110.6(6) . .
N34 C61 N37 113.7(6) . .
N39 C62 N36 112.6(7) . .
O15 C63 N38 126.0(6) . .
O15 C63 N37 124.7(7) . .
N38 C63 N37 109.3(6) . .
N37 C64 N39 114.3(7) . .
N37 C64 C65 103.3(6) . .
N39 C64 C65 102.7(6) . .
N40 C65 N38 114.7(6) . .
N40 C65 C64 104.0(6) . .
N38 C65 C64 102.9(6) . .
O20 C66 N40 126.0(7) 4 .
O20 C66 N39 124.1(7) 4 .
N40 C66 N39 109.8(6) . .
N38 C67 N21 115.5(6) . .
N40 C68 N23 113.9(6) . .
C46 C69 C70 115.0(8) . .
C69 C70 C71 111.1(8) . .
C72 C71 C70 111.3(8) . .
C71 C72 C47 107.4(7) . .
C74 C73 C58 110.5(7) . .
C75 C74 C73 110.9(8) . .
C76 C75 C74 115.7(7) . .
C75 C76 C59 109.1(8) . .
O21 C77 N42 126.5(6) . .
O21 C77 N41 127.3(6) . .
N42 C77 N41 106.2(6) . .
N41 C78 N43 115.5(6) . .
N41 C78 C79 104.9(6) . .
N43 C78 C79 104.3(5) . .
N42 C79 N44 115.3(6) . .
N42 C79 C78 102.3(5) . .
N44 C79 C78 102.4(6) . .
O26 C80 N44 127.5(7) 1_565 .
O26 C80 N43 124.1(7) 1_565 .
N44 C80 N43 108.4(6) . .
N45 C81 N42 114.2(5) . .
N47 C82 N44 113.0(6) . .
O22 C83 N46 127.1(7) . .
O22 C83 N45 124.0(6) . .
N46 C83 N45 108.7(6) . .
N45 C84 N47 112.4(6) . .
N45 C84 C115 111.3(12) . .
N47 C84 C115 119.6(11) . .
N45 C84 C85 102.1(6) . .
N47 C84 C85 103.4(7) . .
C115 C84 C85 105.9(10) . .
N46 C85 N48 112.8(6) . .
N46 C85 C118 107.0(11) . .
N48 C85 C118 117.8(11) . .
N46 C85 C84 104.3(6) . .
N48 C85 C84 100.8(6) . .
C118 C85 C84 113.3(11) . .
O27 C86 N48 127.4(7) . .
O27 C86 N47 123.7(7) . .
N48 C86 N47 108.9(8) . .
N46 C87 N49 113.1(6) . .
N51 C88 N48 112.5(7) . .
O23 C89 N49 127.8(6) . .
O23 C89 N50 122.9(7) . .
N49 C89 N50 109.3(6) . .
N49 C90 N51 113.5(6) . .
N49 C90 C91 103.1(6) . .
N51 C90 C91 102.1(6) . .
N49 C90 C107 117.3(6) . .
N51 C90 C107 107.8(6) . .
C91 C90 C107 111.9(6) . .
N50 C91 N52 112.2(6) . .
N50 C91 C110 114.0(6) . .
N52 C91 C110 110.3(6) . .
N50 C91 C90 103.5(5) . .
N52 C91 C90 103.6(5) . .
C110 C91 C90 112.6(6) . .
O28 C92 N51 127.3(7) . .
O28 C92 N52 125.5(7) . .
N51 C92 N52 107.1(6) . .
N50 C93 N53 115.6(6) . .
N52 C94 N55 115.1(6) . .
O24 C95 N54 127.9(7) . .
O24 C95 N53 123.5(7) . .
N54 C95 N53 108.6(6) . .
N55 C96 N53 115.3(6) . .
N55 C96 C97 106.5(6) . .
N53 C96 C97 104.2(6) . .
N56 C97 N54 113.5(6) . .
N56 C97 C96 101.0(6) . .
N54 C97 C96 103.7(6) . .
O29 C98 N56 128.5(7) . .
O29 C98 N55 124.5(7) . .
N56 C98 N55 106.8(6) . .
N57 C99 N54 111.0(5) . .
N56 C100 N59 113.3(6) . .
O25 C101 N58 128.1(6) . .
O25 C101 N57 124.5(6) . .
N58 C101 N57 107.3(6) . .
N59 C102 N57 113.5(6) . .
N59 C102 C111 112.9(5) . .
N57 C102 C111 112.8(6) . .
N59 C102 C103 102.2(5) . .
N57 C102 C103 102.7(5) . .
C111 C102 C103 111.7(6) . .
N58 C103 N60 113.7(5) . .
N58 C103 C114 112.7(6) . .
N60 C103 C114 112.6(6) . .
N58 C103 C102 102.2(5) . .
N60 C103 C102 102.4(5) . .
C114 C103 C102 112.3(6) . .
O30 C104 N59 123.5(7) . .
O30 C104 N60 126.5(6) . .
N59 C104 N60 110.0(6) . .
N41 C105 N58 116.1(5) . .
N43 C106 N60 115.2(5) . .
C108 C107 C90 111.2(7) . .
C109 C108 C107 114.8(7) . .
C110 C109 C108 112.9(8) . .
C109 C110 C91 113.6(7) . .
C102 C111 C112 110.5(7) . .
C113 C112 C111 111.0(8) . .
C112 C113 C114 114.2(9) . .
C103 C114 C113 112.0(8) . .
C84 C115 C116 114.6(18) . .
C117 C116 C115 110(2) . .
C118 C117 C116 112(2) . .
C117 C118 C85 114.9(17) . .
C1 N1 C29 122.9(6) . .
C1 N1 C2 110.3(5) . .
C29 N1 C2 125.2(5) . .
C1 N2 C3 114.2(5) . .
C1 N2 C5 122.9(5) . .
C3 N2 C5 122.9(5) . .
C4 N3 C30 123.7(6) . .
C4 N3 C2 112.6(5) . .
C30 N3 C2 123.7(5) . .
C4 N4 C6 119.1(5) . .
C4 N4 C3 112.5(5) . .
C6 N4 C3 126.6(6) . .
C7 N5 C8 111.3(5) . .
C7 N5 C5 123.2(5) . .
C8 N5 C5 125.5(5) . .
C7 N6 C11 122.6(6) . .
C7 N6 C9 113.0(5) . .
C11 N6 C9 123.2(5) . .
C10 N7 C8 111.8(5) . .
C10 N7 C6 121.7(5) . .
C8 N7 C6 125.8(5) . .
C9 N8 C10 111.0(5) . .
C9 N8 C12 127.6(6) . .
C10 N8 C12 121.2(6) . .
C13 N9 C11 121.3(5) . .
C13 N9 C14 111.9(5) . .
C11 N9 C14 126.7(5) . .
C13 N10 C15 115.0(6) . .
C13 N10 C17 118.9(6) . .
C15 N10 C17 125.8(6) . .
C16 N11 C12 121.1(6) . .
C16 N11 C14 114.1(6) . .
C12 N11 C14 124.8(6) . .
C16 N12 C18 120.8(6) . .
C16 N12 C15 112.8(5) . .
C18 N12 C15 125.3(5) . .
C19 N13 C20 113.7(6) . .
C19 N13 C17 121.7(6) . .
C20 N13 C17 123.1(6) . .
C19 N14 C23 123.7(6) . .
C19 N14 C21 111.9(6) . .
C23 N14 C21 123.7(6) . .
C22 N15 C20 113.1(6) . .
C22 N15 C18 121.9(6) . .
C20 N15 C18 124.7(6) . .
C22 N16 C24 122.6(6) . .
C22 N16 C21 110.9(5) . .
C24 N16 C21 125.5(6) . .
C25 N17 C26 117.4(6) . .
C25 N17 C23 118.9(6) . .
C26 N17 C23 123.2(6) . .
C25 N18 C29 120.4(6) . .
C25 N18 C27 113.0(5) . .
C29 N18 C27 126.6(5) . .
C28 N19 C24 123.7(6) . .
C28 N19 C26 111.7(5) . .
C24 N19 C26 124.4(6) . .
C28 N20 C27 111.1(5) . .
C28 N20 C30 123.2(6) . .
C27 N20 C30 125.4(5) . .
C39 N21 C67 122.7(6) . .
C39 N21 C40 114.0(6) . .
C67 N21 C40 123.3(6) . .
C39 N22 C41 111.6(6) . .
C39 N22 C43 122.0(6) . .
C41 N22 C43 125.1(6) . .
C42 N23 C40 114.2(6) . .
C42 N23 C68 120.4(6) . .
C40 N23 C68 123.9(6) . .
C42 N24 C44 124.2(6) . .
C42 N24 C41 112.0(6) . .
C44 N24 C41 123.8(6) . .
C45 N25 C43 121.5(6) . .
C45 N25 C46 114.3(6) . .
C43 N25 C46 123.7(6) . .
C45 N26 C49 125.5(6) . .
C45 N26 C47 110.5(6) . .
C49 N26 C47 122.8(6) . .
C48 N27 C46 112.1(6) . .
C48 N27 C44 121.9(6) . .
C46 N27 C44 124.2(6) . .
C48 N28 C47 113.5(6) . .
C48 N28 C50 123.2(6) . .
C47 N28 C50 123.0(7) . .
C51 N29 C49 123.5(7) . .
C51 N29 C52 112.4(7) . .
C49 N29 C52 124.1(7) . .
C51 N30 C53 113.2(7) . .
C51 N30 C55 122.4(7) . .
C53 N30 C55 124.4(7) . .
C54 N31 C50 124.7(7) . .
C54 N31 C52 112.5(7) . .
C50 N31 C52 122.6(7) . .
C54 N32 C56 124.2(7) . .
C54 N32 C53 111.2(7) . .
C56 N32 C53 124.6(7) . .
C57 N33 C55 122.9(7) . .
C57 N33 C58 110.0(7) . .
C55 N33 C58 126.9(7) . .
C57 N34 C59 114.1(7) . .
C57 N34 C61 118.9(7) . .
C59 N34 C61 126.5(7) . .
C60 N35 C56 124.2(6) . .
C60 N35 C58 110.2(6) . .
C56 N35 C58 124.9(6) . .
C60 N36 C59 110.2(6) . .
C60 N36 C62 121.3(7) . .
C59 N36 C62 128.5(7) . .
C63 N37 C64 112.4(6) . .
C63 N37 C61 123.5(6) . .
C64 N37 C61 123.7(6) . .
C63 N38 C67 121.2(6) . .
C63 N38 C65 112.0(6) . .
C67 N38 C65 126.6(7) . .
C66 N39 C64 111.3(6) . .
C66 N39 C62 122.4(7) . .
C64 N39 C62 125.7(7) . .
C66 N40 C68 121.9(6) . .
C66 N40 C65 112.0(6) . .
C68 N40 C65 126.1(6) . .
C77 N41 C78 112.4(5) . .
C77 N41 C105 121.8(5) . .
C78 N41 C105 125.3(6) . .
C77 N42 C79 113.7(6) . .
C77 N42 C81 122.1(6) . .
C79 N42 C81 123.4(6) . .
C80 N43 C106 120.6(6) . .
C80 N43 C78 110.5(6) . .
C106 N43 C78 125.8(6) . .
C80 N44 C79 113.7(6) . .
C80 N44 C82 124.0(6) . .
C79 N44 C82 122.2(7) . .
C83 N45 C81 122.0(6) . .
C83 N45 C84 112.1(6) . .
C81 N45 C84 125.9(6) . .
C83 N46 C85 112.8(6) . .
C83 N46 C87 120.9(6) . .
C85 N46 C87 126.2(6) . .
C86 N47 C82 123.4(7) . .
C86 N47 C84 111.7(6) . .
C82 N47 C84 124.9(7) . .
C86 N48 C85 115.2(7) . .
C86 N48 C88 120.5(7) . .
C85 N48 C88 123.8(6) . .
C89 N49 C90 113.2(6) . .
C89 N49 C87 120.5(6) . .
C90 N49 C87 126.0(6) . .
C89 N50 C93 121.2(6) . .
C89 N50 C91 110.6(6) . .
C93 N50 C91 127.5(6) . .
C92 N51 C88 120.8(6) . .
C92 N51 C90 114.6(6) . .
C88 N51 C90 123.9(7) . .
C92 N52 C94 122.0(6) . .
C92 N52 C91 112.4(6) . .
C94 N52 C91 125.5(6) . .
C95 N53 C93 123.2(6) . .
C95 N53 C96 110.1(6) . .
C93 N53 C96 126.5(6) . .
C95 N54 C97 112.7(6) . .
C95 N54 C99 121.6(6) . .
C97 N54 C99 124.2(6) . .
C98 N55 C96 110.9(7) . .
C98 N55 C94 121.4(6) . .
C96 N55 C94 125.8(6) . .
C98 N56 C97 114.0(6) . .
C98 N56 C100 121.5(6) . .
C97 N56 C100 124.3(6) . .
C101 N57 C102 113.3(5) . .
C101 N57 C99 121.1(6) . .
C102 N57 C99 125.6(5) . .
C101 N58 C103 114.3(5) . .
C101 N58 C105 119.8(6) . .
C103 N58 C105 125.2(6) . .
C104 N59 C102 112.9(6) . .
C104 N59 C100 123.0(6) . .
C102 N59 C100 123.7(6) . .
C104 N60 C106 121.5(6) . .
C104 N60 C103 112.4(5) . .
C106 N60 C103 125.8(6) . .
C1 O1 K3 120.8(4) . .
C1 O1 K1 138.3(4) . .
K3 O1 K1 100.60(15) . .
C7 O2 K1 140.4(4) . .
C13 O3 K1 136.0(5) . .
C19 O4 K1 137.6(5) . .
C25 O5 K1 140.1(5) . .
C4 O6 K6 135.5(4) . .
C4 O6 K5 129.5(4) . .
K6 O6 K5 94.94(14) . .
C10 O7 K6 129.8(4) . .
C16 O8 K6 131.6(4) . .
C22 O9 K6 128.3(4) . .
C28 O10 K6 135.4(5) . .
C39 O11 K1 138.2(5) . .
C39 O11 K2 131.5(4) . .
K1 O11 K2 82.81(13) . .
C45 O12 K2 135.6(4) . .
C45 O12 K1 132.0(5) . .
K2 O12 K1 78.09(12) . .
C51 O13 K2 130.6(5) . .
C57 O14 K2 133.4(5) . .
C63 O15 K2 136.6(4) . .
C42 O16 K5 133.8(5) 4_556 .
C48 O17 K5 139.2(5) 4_556 .
C54 O18 K5 131.6(5) 4_556 .
C60 O19 K4 130.3(4) 4_556 .
C60 O19 K5 139.5(4) 4_556 .
K4 O19 K5 89.67(15) . .
C66 O20 K5 133.2(5) 4_556 .
C77 O21 K3 130.5(4) . .
C77 O21 K2 130.1(4) . .
K3 O21 K2 98.97(13) . .
C83 O22 K3 134.7(4) . .
C89 O23 K3 135.1(4) . .
C95 O24 K3 130.4(4) . .
C101 O25 K3 136.1(5) . .
C80 O26 K6 118.9(4) 1_545 .
C80 O26 K4 136.0(4) 1_545 .
K6 O26 K4 104.86(17) . .
C86 O27 K4 137.2(5) . 1_565
C92 O28 K4 131.6(5) . 1_565
C98 O29 K4 132.5(4) . 1_565
C104 O30 K4 138.4(5) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W K2 2.755(5) .
O1W K3 3.054(6) .
O1W K1 3.234(6) .
O2W K6 2.698(5) .
O2W K5 2.918(5) .
O2W K4 2.975(5) .
O3W K3 2.840(6) .
O3W K1 2.933(5) .
O3W K2 3.056(6) .
O4W K5 2.876(7) .
O4W K4 2.985(6) .
O4W K6 3.407(7) .
O9W K6 3.366(16) .
K1 O1 2.781(5) .
K1 O4 2.800(6) .
K1 O2 2.807(6) .
K1 O5 2.837(5) .
K1 O11 2.907(5) .
K1 O3 2.964(5) .
K1 O12 3.362(5) .
K1 K2 3.961(2) .
K1 K3 4.200(2) .
K2 O15 2.714(6) .
K2 O13 2.728(6) .
K2 O14 2.742(5) .
K2 O21 2.823(5) .
K2 O12 2.900(5) .
K2 O11 3.079(5) .
K2 K3 4.275(2) .
K3 O1 2.677(4) .
K3 O24 2.738(5) .
K3 O23 2.747(5) .
K3 O25 2.774(6) .
K3 O22 2.789(6) .
K3 O21 2.801(5) .
K3 C1 3.474(7) .
K4 O19 2.705(5) .
K4 O29 2.736(5) 1_545
K4 O28 2.774(5) 1_545
K4 O30 2.790(6) 1_545
K4 O26 2.799(6) .
K4 O27 2.859(7) 1_545
K4 K5 3.896(2) .
K4 K6 4.417(2) .
K5 O16 2.715(6) .
K5 O17 2.752(6) .
K5 O6 2.761(4) .
K5 O19 2.819(5) .
K5 O20 2.834(5) .
K5 O18 2.869(6) .
K5 K6 4.028(2) .
K6 O6 2.704(4) .
K6 O9 2.717(5) .
K6 O7 2.752(5) .
K6 O8 2.766(5) .
K6 O26 2.774(5) .
K6 O10 2.852(6) .
C1 O1 1.234(8) .
C1 N2 1.334(8) .
C1 N1 1.371(8) .
C2 N3 1.450(8) .
C2 N1 1.450(9) .
C2 C3 1.553(10) .
C3 N4 1.437(8) .
C3 N2 1.465(8) .
C4 O6 1.203(8) .
C4 N3 1.364(8) .
C4 N4 1.403(9) .
C5 N5 1.447(8) .
C5 N2 1.475(9) .
C6 N4 1.430(9) .
C6 N7 1.486(8) .
C7 O2 1.235(8) .
C7 N6 1.342(8) .
C7 N5 1.376(8) .
C8 N5 1.435(8) .
C8 N7 1.469(8) .
C8 C9 1.549(9) .
C9 N8 1.406(9) .
C9 N6 1.472(9) .
C10 O7 1.222(8) .
C10 N7 1.347(8) .
C10 N8 1.414(8) .
C11 N9 1.453(8) .
C11 N6 1.461(8) .
C12 N8 1.423(8) .
C12 N11 1.462(9) .
C13 O3 1.204(9) .
C13 N10 1.369(9) .
C13 N9 1.418(9) .
C14 N9 1.454(8) .
C14 N11 1.481(8) .
C14 C31 1.510(9) .
C14 C15 1.568(10) .
C15 N10 1.438(9) .
C15 N12 1.463(9) .
C15 C34 1.520(9) .
C16 O8 1.200(8) .
C16 N11 1.333(9) .
C16 N12 1.394(9) .
C17 N13 1.449(9) .
C17 N10 1.457(9) .
C18 N12 1.442(8) .
C18 N15 1.443(8) .
C19 O4 1.191(8) .
C19 N14 1.380(8) .
C19 N13 1.382(9) .
C20 N15 1.420(9) .
C20 N13 1.428(8) .
C20 C21 1.564(11) .
C21 N16 1.456(8) .
C21 N14 1.474(8) .
C22 O9 1.243(8) .
C22 N15 1.376(8) .
C22 N16 1.390(9) .
C23 N14 1.469(9) .
C23 N17 1.481(9) .
C24 N16 1.424(9) .
C24 N19 1.465(8) .
C25 O5 1.174(8) .
C25 N17 1.357(8) .
C25 N18 1.406(8) .
C26 N17 1.416(8) .
C26 N19 1.474(9) .
C26 C35 1.499(10) .
C26 C27 1.565(9) .
C27 N20 1.474(8) .
C27 N18 1.488(8) .
C27 C38 1.513(10) .
C28 O10 1.242(8) .
C28 N20 1.324(8) .
C28 N19 1.350(9) .
C29 N1 1.435(9) .
C29 N18 1.470(9) .
C30 N3 1.446(9) .
C30 N20 1.479(8) .
C31 C32 1.544(9) .
C32 C33 1.514(10) .
C33 C34 1.564(10) .
C35 C36 1.511(12) .
C36 C37 1.544(12) .
C37 C38 1.553(12) .
C39 O11 1.237(9) .
C39 N21 1.340(9) .
C39 N22 1.400(9) .
C40 N23 1.422(9) .
C40 N21 1.466(9) .
C40 C41 1.578(10) .
C41 N22 1.417(9) .
C41 N24 1.458(9) .
C10A C10C 1.550(10) .
C10B C10D 1.555(10) .
C10C C10D 1.520(10) .
C42 O16 1.224(8) 4
C42 N23 1.361(10) .
C42 N24 1.375(10) .
C43 N22 1.426(8) .
C43 N25 1.441(10) .
C44 N24 1.424(9) .
C44 N27 1.458(10) .
C45 O12 1.250(9) .
C45 N25 1.345(10) .
C45 N26 1.374(10) .
C46 N27 1.454(8) .
C46 N25 1.454(8) .
C46 C69 1.499(10) .
C46 C47 1.572(12) .
C47 N28 1.439(9) .
C47 N26 1.489(9) .
C47 C72 1.582(10) .
C48 O17 1.228(8) 4
C48 N28 1.330(10) .
C48 N27 1.373(9) .
C49 N29 1.426(11) .
C49 N26 1.427(10) .
C50 N31 1.440(10) .
C50 N28 1.465(9) .
C51 O13 1.251(9) .
C51 N29 1.363(11) .
C51 N30 1.377(11) .
C52 N29 1.431(10) .
C52 N31 1.467(10) .
C52 C53 1.555(12) .
C53 N30 1.423(10) .
C53 N32 1.455(10) .
C54 O18 1.227(9) 4
C54 N31 1.343(9) .
C54 N32 1.368(10) .
C55 N30 1.423(10) .
C55 N33 1.472(11) .
C56 N35 1.452(10) .
C56 N32 1.454(10) .
C57 O14 1.240(11) .
C57 N34 1.328(12) .
C57 N33 1.391(12) .
C58 N35 1.477(9) .
C58 C59 1.490(12) .
C58 N33 1.490(10) .
C58 C73 1.556(10) .
C59 N36 1.443(9) .
C59 N34 1.453(9) .
C59 C76 1.553(10) .
C60 O19 1.238(8) 4
C60 N35 1.330(10) .
C60 N36 1.365(10) .
C61 N34 1.461(11) .
C61 N37 1.496(9) .
C62 N39 1.450(11) .
C62 N36 1.453(12) .
C63 O15 1.235(8) .
C63 N38 1.353(9) .
C63 N37 1.365(8) .
C64 N37 1.440(10) .
C64 N39 1.445(9) .
C64 C65 1.559(11) .
C65 N40 1.438(9) .
C65 N38 1.462(9) .
C66 O20 1.254(8) 4
C66 N40 1.338(10) .
C66 N39 1.382(10) .
C67 N38 1.412(10) .
C67 N21 1.449(10) .
C68 N40 1.429(10) .
C68 N23 1.483(10) .
C69 C70 1.514(11) .
C70 C71 1.573(15) .
C71 C72 1.542(12) .
C73 C74 1.549(11) .
C74 C75 1.545(15) .
C75 C76 1.525(12) .
C77 O21 1.208(8) .
C77 N42 1.371(8) .
C77 N41 1.380(8) .
C78 N41 1.427(8) .
C78 N43 1.461(8) .
C78 C79 1.520(11) .
C79 N42 1.444(9) .
C79 N44 1.452(9) .
C80 O26 1.247(8) 1_565
C80 N44 1.335(10) .
C80 N43 1.375(9) .
C81 N45 1.433(9) .
C81 N42 1.479(9) .
C82 N47 1.457(9) .
C82 N44 1.464(10) .
C83 O22 1.205(8) .
C83 N46 1.382(9) .
C83 N45 1.386(9) .
C84 N45 1.468(10) .
C84 N47 1.472(11) .
C84 C115 1.51(2) .
C84 C85 1.588(11) .
C85 N46 1.426(9) .
C85 N48 1.473(10) .
C85 C118 1.58(2) .
C86 O27 1.220(10) .
C86 N48 1.325(10) .
C86 N47 1.383(10) .
C87 N46 1.441(9) .
C87 N49 1.456(9) .
C88 N51 1.410(10) .
C88 N48 1.509(11) .
C89 O23 1.249(8) .
C89 N49 1.351(9) .
C89 N50 1.384(9) .
C90 N49 1.421(9) .
C90 N51 1.483(8) .
C90 C91 1.568(10) .
C90 C107 1.577(11) .
C91 N50 1.447(9) .
C91 N52 1.499(8) .
C91 C110 1.563(10) .
C92 O28 1.190(8) .
C92 N51 1.382(10) .
C92 N52 1.395(9) .
C93 N50 1.419(9) .
C93 N53 1.439(9) .
C94 N52 1.425(10) .
C94 N55 1.447(10) .
C95 O24 1.215(8) .
C95 N54 1.369(10) .
C95 N53 1.405(9) .
C96 N55 1.402(9) .
C96 N53 1.469(8) .
C96 C97 1.541(11) .
C97 N56 1.432(9) .
C97 N54 1.443(8) .
C98 O29 1.251(8) .
C98 N56 1.367(9) .
C98 N55 1.391(9) .
C99 N57 1.466(8) .
C99 N54 1.468(9) .
C100 N56 1.455(10) .
C100 N59 1.457(9) .
C101 O25 1.202(8) .
C101 N58 1.365(9) .
C101 N57 1.398(8) .
C102 N59 1.456(9) .
C102 N57 1.458(8) .
C102 C111 1.499(11) .
C102 C103 1.595(10) .
C103 N58 1.463(9) .
C103 N60 1.464(9) .
C103 C114 1.509(10) .
C104 O30 1.249(8) .
C104 N59 1.352(9) .
C104 N60 1.354(9) .
C105 N41 1.441(8) .
C105 N58 1.467(8) .
C106 N43 1.413(9) .
C106 N60 1.429(9) .
C107 C108 1.563(12) .
C108 C109 1.519(14) .
C109 C110 1.498(12) .
C111 C112 1.579(12) .
C112 C113 1.522(15) .
C113 C114 1.533(13) .
C115 C116 1.55(3) .
C116 C117 1.52(3) .
C117 C118 1.50(3) .
O16 C42 1.224(8) 4_556
O17 C48 1.228(8) 4_556
O18 C54 1.227(9) 4_556
O19 C60 1.238(8) 4_556
O20 C66 1.254(8) 4_556
O26 C80 1.247(8) 1_545
O27 K4 2.859(7) 1_565
O28 K4 2.774(5) 1_565
O29 K4 2.736(5) 1_565
O30 K4 2.790(6) 1_565
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 0.000 0.001 0.051 3737 2378 ' '
2 0.500 -0.284 0.250 583 459 ' '
3 0.500 0.284 0.750 583 453 ' '
