#------------------------------------------------------------------------------
#$Date: 2016-10-07 10:37:42 +0300 (Fri, 07 Oct 2016) $
#$Revision: 187017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/92/7209260.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_7209260
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_sum            'C42 H70 I2 K2 N20 O21'
_chemical_formula_weight         1523.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.448(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   23.8792(8)
_cell_length_b                   34.9081(13)
_cell_length_c                   20.2709(8)
_cell_measurement_temperature    223(2)
_cell_volume                     16866.8(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            90480
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.8114
_exptl_absorpt_correction_T_min  0.7268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9288
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         2.524
_refine_diff_density_min         -3.755
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2086
_refine_ls_number_reflns         29160
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1842P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2628
_refine_ls_wR_factor_ref         0.2946
_reflns_number_gt                16085
_reflns_number_total             29160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26491b.txt
_cod_data_source_block           squeezed
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7209260
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1W O 0.8960(2) 0.93096(17) 0.5768(3) 0.0385(14) Uani 1 1 d .
O2W O 0.6582(3) 1.15540(17) 0.1133(3) 0.0454(15) Uani 1 1 d .
O3W O 0.8001(2) 1.18156(17) 0.1292(3) 0.0406(14) Uani 1 1 d .
O4W O 0.7030(2) 0.83576(16) 0.1398(3) 0.0347(13) Uani 1 1 d .
O5W O 0.8473(2) 0.84007(15) 0.1258(3) 0.0373(14) Uani 1 1 d .
O6W O 0.9651(3) 0.9380(2) 0.4748(3) 0.0576(17) Uiso 1 1 d .
O7W O 1.0605(3) 1.08759(18) 0.3883(5) 0.076(3) Uani 1 1 d .
O8W O 1.0761(3) 0.8397(2) -0.0792(5) 0.084(3) Uani 1 1 d .
O9W O 0.9200(3) 1.1559(2) 0.2181(5) 0.093(3) Uani 1 1 d .
O10W O 0.5258(4) 0.6259(3) 0.1772(5) 0.099(3) Uani 1 1 d .
O21W O 0.8892(6) 0.9671(3) -0.2929(6) 0.146(5) Uani 1 1 d .
K1 K 0.78262(7) 0.88983(5) 0.20859(8) 0.0326(4) Uani 1 1 d .
K2 K 0.76060(9) 1.11228(6) 0.18383(10) 0.0475(5) Uani 1 1 d .
K3 K 0.79628(7) 0.77605(5) 0.18387(9) 0.0333(4) Uani 1 1 d .
K4 K 0.75649(7) 0.83509(5) 0.02497(8) 0.0292(4) Uani 1 1 d .
K5 K 0.74774(7) 1.15379(5) 0.01057(8) 0.0307(4) Uani 1 1 d .
K6 K 0.70385(7) 1.22359(5) 0.17709(8) 0.0326(4) Uani 1 1 d .
I1 I 0.52244(2) 0.88801(2) 0.39724(3) 0.0515(2) Uani 1 1 d .
I2 I 0.49942(3) 1.09937(2) 0.05311(5) 0.0774(3) Uani 1 1 d .
I3 I 0.85826(4) 1.10165(3) 0.54249(5) 0.0989(4) Uani 1 1 d .
O200 O 0.8347(2) 1.28380(15) 0.5154(3) 0.0318(12) Uani 1 1 d .
N201 N 0.7248(2) 1.21185(16) 0.4952(3) 0.0237(14) Uani 1 1 d .
N205 N 0.7450(2) 1.39042(17) 0.3009(3) 0.0256(14) Uani 1 1 d .
N208 N 0.5815(2) 1.28769(17) 0.4269(3) 0.0258(14) Uani 1 1 d .
N207 N 0.5894(2) 1.34105(17) 0.3685(3) 0.0255(14) Uani 1 1 d .
N200 N 0.6391(2) 1.23606(17) 0.4764(3) 0.0247(14) Uani 1 1 d .
N206 N 0.6543(2) 1.38478(18) 0.3178(3) 0.0269(14) Uani 1 1 d .
N202 N 0.8224(2) 1.22244(17) 0.4758(3) 0.0239(14) Uani 1 1 d .
N203 N 0.8868(2) 1.31694(19) 0.3661(3) 0.0293(15) Uani 1 1 d .
N204 N 0.8410(3) 1.36663(19) 0.3222(3) 0.0325(16) Uani 1 1 d .
C204 C 0.6554(3) 1.3846(2) 0.2456(4) 0.0238(16) Uani 1 1 d .
C203 C 0.7189(3) 1.3901(2) 0.2342(4) 0.0246(16) Uani 1 1 d .
C202 C 0.8538(3) 1.3477(2) 0.3802(4) 0.0312(19) Uani 1 1 d .
C209 C 0.5511(3) 1.3172(2) 0.3264(4) 0.0301(18) Uani 1 1 d .
C207 C 0.7308(3) 1.4278(2) 0.1981(4) 0.0303(18) Uani 1 1 d .
H20A H 0.7219 1.4493 0.2260 0.036 Uiso 1 1 calc R
H20B H 0.7704 1.4292 0.1901 0.036 Uiso 1 1 calc R
C210 C 0.6051(3) 1.3233(2) 0.4268(4) 0.0281(18) Uani 1 1 d .
C208 C 0.6048(3) 1.38061(19) 0.3556(4) 0.0246(16) Uani 1 1 d .
H20C H 0.5735 1.3931 0.3319 0.029 Uiso 1 1 calc R
H20D H 0.6114 1.3937 0.3976 0.029 Uiso 1 1 calc R
C212 C 0.6908(3) 1.2424(2) 0.5068(4) 0.0255(17) Uani 1 1 d .
C205 C 0.6183(3) 1.4155(2) 0.2115(4) 0.0307(18) Uani 1 1 d .
H20E H 0.6235 1.4397 0.2347 0.037 Uiso 1 1 calc R
H20F H 0.5792 1.4083 0.2123 0.037 Uiso 1 1 calc R
C211 C 0.5928(3) 1.2621(2) 0.4816(4) 0.0281(17) Uani 1 1 d .
H21A H 0.5593 1.2472 0.4875 0.034 Uiso 1 1 calc R
H21B H 0.6000 1.2774 0.5212 0.034 Uiso 1 1 calc R
C213 C 0.7821(3) 1.2100(2) 0.5218(3) 0.0228(16) Uani 1 1 d .
H21C H 0.7905 1.1838 0.5349 0.027 Uiso 1 1 calc R
H21D H 0.7859 1.2258 0.5611 0.027 Uiso 1 1 calc R
C201 C 0.8646(3) 1.3488(2) 0.2664(4) 0.0331(19) Uani 1 1 d .
H201 H 0.8878 1.3669 0.2432 0.040 Uiso 1 1 calc R
C214 C 0.8458(3) 1.2582(2) 0.4783(4) 0.0270(17) Uani 1 1 d .
C206 C 0.6963(3) 1.4308(2) 0.1323(4) 0.037(2) Uani 1 1 d .
H20G H 0.7122 1.4139 0.1004 0.045 Uiso 1 1 calc R
H20H H 0.6985 1.4568 0.1157 0.045 Uiso 1 1 calc R
O204 O 0.7051(2) 1.27111(14) 0.5389(2) 0.0278(12) Uani 1 1 d .
O203 O 0.6346(2) 1.33773(14) 0.4722(3) 0.0297(12) Uani 1 1 d .
O202 O 0.7165(2) 1.39141(15) 0.4080(3) 0.0328(13) Uani 1 1 d .
O201 O 0.8393(2) 1.35743(17) 0.4344(3) 0.0373(14) Uani 1 1 d .
C221 C 0.7059(3) 1.3888(2) 0.3489(4) 0.0312(19) Uani 1 1 d .
C222 C 0.8031(3) 1.3995(2) 0.3181(4) 0.0297(18) Uani 1 1 d .
H22A H 0.8054 1.4126 0.3604 0.036 Uiso 1 1 calc R
H22B H 0.8161 1.4172 0.2854 0.036 Uiso 1 1 calc R
C220 C 0.6345(3) 1.4201(2) 0.1391(4) 0.0331(19) Uani 1 1 d .
H22C H 0.6267 1.3962 0.1159 0.040 Uiso 1 1 calc R
H22D H 0.6110 1.4397 0.1179 0.040 Uiso 1 1 calc R
N303 N 0.6325(2) 0.74514(17) 0.4200(3) 0.0225(13) Uani 1 1 d .
N321 N 0.7579(2) 0.61081(19) 0.3239(3) 0.0313(15) Uani 1 1 d .
N305 N 0.7893(2) 0.80196(17) 0.5023(3) 0.0268(7) Uani 1 1 d .
N304 N 0.6990(2) 0.78859(17) 0.4748(3) 0.0268(7) Uani 1 1 d .
N302 N 0.6218(2) 0.68969(18) 0.3651(3) 0.0253(14) Uani 1 1 d .
N320 N 0.6727(2) 0.63450(18) 0.3274(3) 0.0283(15) Uani 1 1 d .
N315 N 0.6848(2) 0.67129(17) 0.2276(3) 0.0282(15) Uani 1 1 d .
N306 N 0.8842(2) 0.77704(17) 0.4977(3) 0.0243(14) Uani 1 1 d .
N301 N 0.8556(2) 0.62792(19) 0.3519(3) 0.0285(15) Uani 1 1 d .
N307 N 0.9318(3) 0.7267(2) 0.4628(3) 0.0344(16) Uani 1 1 d .
N300 N 0.9169(2) 0.66786(19) 0.4021(3) 0.0314(16) Uani 1 1 d .
C309 C 0.6456(3) 0.7684(2) 0.4776(4) 0.0273(17) Uani 1 1 d .
C314 C 0.6806(3) 0.6334(2) 0.2582(4) 0.0244(17) Uani 1 1 d .
H314 H 0.6527 0.6172 0.2343 0.029 Uiso 1 1 calc R
C318 C 0.8715(3) 0.6453(2) 0.4109(4) 0.0298(18) Uani 1 1 d .
C308 C 0.7470(3) 0.7750(2) 0.5108(4) 0.0268(7) Uani 1 1 d U
C316 C 0.7415(3) 0.6174(2) 0.2541(4) 0.0272(17) Uani 1 1 d .
H316 H 0.7421 0.5936 0.2283 0.033 Uiso 1 1 calc R
C317 C 0.8140(3) 0.5978(2) 0.3473(4) 0.0331(19) Uani 1 1 d .
H31A H 0.8117 0.5862 0.3906 0.040 Uiso 1 1 calc R
H31B H 0.8263 0.5782 0.3175 0.040 Uiso 1 1 calc R
C310 C 0.6405(3) 0.7052(2) 0.4242(4) 0.0252(17) Uani 1 1 d .
C306 C 0.8436(3) 0.7975(2) 0.5362(3) 0.0256(17) Uani 1 1 d .
H30A H 0.8393 0.7837 0.5771 0.031 Uiso 1 1 calc R
H30B H 0.8585 0.8227 0.5475 0.031 Uiso 1 1 calc R
C300 C 0.9204(3) 0.7939(2) 0.4507(4) 0.0280(18) Uani 1 1 d .
C312 C 0.5334(3) 0.7083(2) 0.3023(4) 0.0325(19) Uani 1 1 d .
H31C H 0.5300 0.6829 0.2830 0.039 Uiso 1 1 calc R
H31D H 0.5177 0.7265 0.2701 0.039 Uiso 1 1 calc R
C311 C 0.5955(3) 0.7175(2) 0.3185(3) 0.0257(17) Uani 1 1 d .
C313 C 0.6227(3) 0.6487(2) 0.3577(4) 0.0319(19) Uani 1 1 d .
H31E H 0.5898 0.6408 0.3307 0.038 Uiso 1 1 calc R
H31F H 0.6207 0.6369 0.4008 0.038 Uiso 1 1 calc R
C301 C 0.9546(3) 0.7589(2) 0.4266(4) 0.0249(16) Uani 1 1 d .
C307 C 0.8926(3) 0.7385(2) 0.5067(4) 0.0306(19) Uani 1 1 d .
C319 C 0.9476(3) 0.6868(2) 0.4574(4) 0.0325(19) Uani 1 1 d .
H31G H 0.9402 0.6736 0.4981 0.039 Uiso 1 1 calc R
H31H H 0.9876 0.6851 0.4515 0.039 Uiso 1 1 calc R
C305 C 0.9598(4) 0.8248(3) 0.4810(5) 0.0549(13) Uani 1 1 d .
H30C H 0.9380 0.8473 0.4906 0.066 Uiso 1 1 calc R
H30D H 0.9770 0.8153 0.5223 0.066 Uiso 1 1 calc R
C302 C 1.0167(4) 0.7628(3) 0.4420(5) 0.0549(13) Uani 1 1 d .
H30V H 1.0358 0.7416 0.4222 0.066 Uiso 1 1 calc R
H30W H 1.0244 0.7614 0.4895 0.066 Uiso 1 1 calc R
C304 C 1.0043(4) 0.8356(3) 0.4368(5) 0.0549(13) Uani 1 1 d .
H30G H 1.0287 0.8544 0.4590 0.066 Uiso 1 1 calc R
H30H H 0.9871 0.8476 0.3973 0.066 Uiso 1 1 calc R
C303 C 1.0402(4) 0.8009(3) 0.4162(5) 0.0549(13) Uani 1 1 d .
H30I H 1.0404 0.7999 0.3683 0.066 Uiso 1 1 calc R
H30J H 1.0785 0.8042 0.4337 0.066 Uiso 1 1 calc R
O301 O 0.7205(2) 0.61567(15) 0.4247(3) 0.0308(12) Uani 1 1 d .
O302 O 0.7499(2) 0.74615(14) 0.5433(2) 0.0268(7) Uani 1 1 d .
O300 O 0.6594(2) 0.68893(14) 0.4725(3) 0.0292(12) Uani 1 1 d .
O303 O 0.8474(2) 0.64197(16) 0.4623(3) 0.0353(13) Uani 1 1 d .
O304 O 0.8696(2) 0.71808(15) 0.5448(3) 0.0392(14) Uani 1 1 d .
C320 C 0.7173(3) 0.6201(2) 0.3652(4) 0.0242(16) Uani 1 1 d .
C1 C 0.7274(4) 0.9464(3) 0.3449(4) 0.043(2) Uani 1 1 d .
C2 C 0.7364(4) 1.0047(2) 0.4056(4) 0.043(2) Uani 1 1 d .
C3 C 0.6754(4) 1.0007(2) 0.3728(4) 0.042(2) Uani 1 1 d .
C4 C 0.7182(4) 1.0556(2) 0.3302(4) 0.034(2) Uani 1 1 d .
C5 C 0.6296(4) 0.9464(3) 0.3011(4) 0.046(2) Uani 1 1 d .
H5A H 0.6353 0.9188 0.3017 0.056 Uiso 1 1 calc R
H5B H 0.5956 0.9515 0.3234 0.056 Uiso 1 1 calc R
C6 C 0.6206(4) 1.0462(2) 0.2910(5) 0.041(2) Uani 1 1 d .
H6A H 0.5880 1.0394 0.3147 0.050 Uiso 1 1 calc R
H6B H 0.6210 1.0738 0.2862 0.050 Uiso 1 1 calc R
C7 C 0.6392(3) 0.9369(2) 0.1833(4) 0.037(2) Uani 1 1 d .
C8 C 0.5871(3) 0.9923(2) 0.2095(5) 0.042(2) Uani 1 1 d .
C9 C 0.5921(3) 0.9901(2) 0.1321(4) 0.0346(19) Uani 1 1 d .
C10 C 0.6317(3) 1.0482(3) 0.1708(4) 0.037(2) Uani 1 1 d .
C11 C 0.6406(3) 0.9384(2) 0.0624(4) 0.0322(19) Uani 1 1 d .
H11A H 0.6098 0.9416 0.0293 0.039 Uiso 1 1 calc R
H11B H 0.6472 0.9111 0.0678 0.039 Uiso 1 1 calc R
C12 C 0.6299(3) 1.0384(2) 0.0519(5) 0.038(2) Uani 1 1 d .
H12A H 0.6296 1.0662 0.0527 0.046 Uiso 1 1 calc R
H12B H 0.5988 1.0301 0.0224 0.046 Uiso 1 1 calc R
C13 C 0.7425(3) 0.93874(19) 0.0470(3) 0.0211(15) Uani 1 1 d .
C14 C 0.6901(3) 0.9894(2) -0.0064(4) 0.0312(18) Uani 1 1 d .
C15 C 0.7534(3) 0.9919(2) -0.0238(4) 0.0304(18) Uani 1 1 d .
C16 C 0.7296(3) 1.0479(2) 0.0308(4) 0.0325(19) Uani 1 1 d .
C17 C 0.8366(3) 0.9479(2) 0.0123(4) 0.0294(18) Uani 1 1 d .
H17A H 0.8500 0.9540 -0.0307 0.035 Uiso 1 1 calc R
H17B H 0.8386 0.9203 0.0175 0.035 Uiso 1 1 calc R
C18 C 0.8273(3) 1.0457(2) 0.0009(4) 0.0328(19) Uani 1 1 d .
H18A H 0.8436 1.0380 -0.0398 0.039 Uiso 1 1 calc R
H18B H 0.8239 1.0734 0.0004 0.039 Uiso 1 1 calc R
C19 C 0.8907(3) 0.9471(2) 0.1206(4) 0.0330(19) Uani 1 1 d .
C20 C 0.9022(3) 1.0021(2) 0.0526(4) 0.0321(19) Uani 1 1 d .
H20 H 0.9241 1.0021 0.0133 0.039 Uiso 1 1 calc R
C21 C 0.9397(3) 1.0061(2) 0.1191(5) 0.041(2) Uani 1 1 d .
H21 H 0.9796 1.0087 0.1110 0.049 Uiso 1 1 calc R
C22 C 0.8768(3) 1.0574(2) 0.1085(5) 0.038(2) Uani 1 1 d .
C23 C 0.9533(4) 0.9607(3) 0.2207(5) 0.047(2) Uani 1 1 d .
H23A H 0.9559 0.9330 0.2245 0.056 Uiso 1 1 calc R
H23B H 0.9911 0.9710 0.2252 0.056 Uiso 1 1 calc R
C24 C 0.9430(4) 1.0580(3) 0.2086(5) 0.050(2) Uani 1 1 d .
H24A H 0.9827 1.0521 0.2118 0.060 Uiso 1 1 calc R
H24B H 0.9390 1.0856 0.2056 0.060 Uiso 1 1 calc R
C25 C 0.8823(4) 0.9530(3) 0.3036(4) 0.043(2) Uani 1 1 d .
C26 C 0.9319(4) 1.0111(3) 0.3067(5) 0.047(2) Uani 1 1 d .
H26 H 0.9708 1.0123 0.3251 0.056 Uiso 1 1 calc R
C27 C 0.8908(4) 1.0113(3) 0.3627(5) 0.048(2) Uani 1 1 d .
H27 H 0.9099 1.0138 0.4066 0.058 Uiso 1 1 calc R
C28 C 0.8724(4) 1.0638(3) 0.2932(5) 0.047(2) Uani 1 1 d .
C29 C 0.8199(4) 0.9586(3) 0.3967(4) 0.046(2) Uani 1 1 d .
H29A H 0.8219 0.9309 0.3946 0.055 Uiso 1 1 calc R
H29B H 0.8308 0.9661 0.4417 0.055 Uiso 1 1 calc R
C30 C 0.8117(4) 1.0569(2) 0.3870(5) 0.049(2) Uani 1 1 d .
H30E H 0.8077 1.0844 0.3817 0.059 Uiso 1 1 calc R
H30F H 0.8234 1.0519 0.4328 0.059 Uiso 1 1 calc R
C31 C 0.7378(5) 1.0076(3) 0.4799(4) 0.052(3) Uani 1 1 d .
H31V H 0.7220 1.0320 0.4924 0.063 Uiso 1 1 calc R
H31W H 0.7763 1.0066 0.4979 0.063 Uiso 1 1 calc R
C32 C 0.7036(5) 0.9742(3) 0.5088(5) 0.056(3) Uani 1 1 d .
H32A H 0.7225 0.9502 0.5008 0.067 Uiso 1 1 calc R
H32B H 0.7030 0.9775 0.5563 0.067 Uiso 1 1 calc R
C33 C 0.6444(5) 0.9718(3) 0.4801(5) 0.068(3) Uani 1 1 d .
H33A H 0.6191 0.9755 0.5152 0.081 Uiso 1 1 calc R
H33B H 0.6379 0.9463 0.4622 0.081 Uiso 1 1 calc R
C34 C 0.6305(4) 1.0013(3) 0.4255(5) 0.053(3) Uani 1 1 d .
H34A H 0.6290 1.0266 0.4449 0.064 Uiso 1 1 calc R
H34B H 0.5939 0.9956 0.4044 0.064 Uiso 1 1 calc R
C35 C 0.5269(4) 0.9912(3) 0.2301(5) 0.055(3) Uani 1 1 d .
H35A H 0.5270 0.9892 0.2778 0.066 Uiso 1 1 calc R
H35B H 0.5083 1.0149 0.2170 0.066 Uiso 1 1 calc R
C36 C 0.4950(4) 0.9583(3) 0.1996(6) 0.062(3) Uani 1 1 d .
H36A H 0.4558 0.9609 0.2090 0.074 Uiso 1 1 calc R
H36B H 0.5088 0.9348 0.2202 0.074 Uiso 1 1 calc R
C37 C 0.4992(4) 0.9549(3) 0.1222(6) 0.061(3) Uani 1 1 d .
H37A H 0.5157 0.9304 0.1120 0.073 Uiso 1 1 calc R
H37B H 0.4617 0.9558 0.1009 0.073 Uiso 1 1 calc R
C38 C 0.5336(3) 0.9861(3) 0.0955(5) 0.045(2) Uani 1 1 d .
H38A H 0.5136 1.0102 0.0988 0.054 Uiso 1 1 calc R
H38B H 0.5384 0.9812 0.0491 0.054 Uiso 1 1 calc R
C39 C 0.6498(4) 0.9830(3) -0.0684(5) 0.047(2) Uani 1 1 d .
H39A H 0.6557 0.9577 -0.0863 0.056 Uiso 1 1 calc R
H39B H 0.6113 0.9846 -0.0561 0.056 Uiso 1 1 calc R
C40 C 0.6602(4) 1.0126(3) -0.1196(5) 0.055(3) Uani 1 1 d .
H40A H 0.6486 1.0374 -0.1037 0.066 Uiso 1 1 calc R
H40B H 0.6372 1.0068 -0.1594 0.066 Uiso 1 1 calc R
C41 C 0.7223(4) 1.0150(3) -0.1369(5) 0.058(3) Uani 1 1 d .
H41A H 0.7248 1.0096 -0.1836 0.070 Uiso 1 1 calc R
H41B H 0.7358 1.0408 -0.1289 0.070 Uiso 1 1 calc R
C42 C 0.7593(4) 0.9874(2) -0.0973(4) 0.041(2) Uani 1 1 d .
H42A H 0.7494 0.9614 -0.1103 0.049 Uiso 1 1 calc R
H42B H 0.7980 0.9917 -0.1070 0.049 Uiso 1 1 calc R
N1 N 0.7636(3) 0.9697(2) 0.3826(4) 0.0411(18) Uani 1 1 d .
N2 N 0.6758(3) 0.96411(19) 0.3379(4) 0.0388(17) Uani 1 1 d .
N3 N 0.7577(3) 1.0390(2) 0.3722(4) 0.0460(19) Uani 1 1 d .
N4 N 0.6703(3) 1.03463(19) 0.3296(4) 0.0392(17) Uani 1 1 d .
N5 N 0.6211(3) 0.9585(2) 0.2335(4) 0.0383(17) Uani 1 1 d .
N6 N 0.6243(2) 0.95389(19) 0.1238(3) 0.0324(16) Uani 1 1 d .
N7 N 0.6153(3) 1.0291(2) 0.2260(4) 0.0429(18) Uani 1 1 d .
N8 N 0.6215(3) 1.02443(19) 0.1169(3) 0.0339(16) Uani 1 1 d .
N9 N 0.6904(3) 0.95608(19) 0.0387(3) 0.0316(15) Uani 1 1 d .
N10 N 0.7793(3) 0.95957(17) 0.0138(3) 0.0289(15) Uani 1 1 d .
N11 N 0.6818(3) 1.02567(19) 0.0254(3) 0.0323(16) Uani 1 1 d .
N12 N 0.7715(3) 1.02906(17) 0.0023(3) 0.0311(15) Uani 1 1 d .
N13 N 0.8737(3) 0.96550(17) 0.0629(3) 0.0289(15) Uani 1 1 d .
N14 N 0.9281(3) 0.97052(19) 0.1551(3) 0.0380(17) Uani 1 1 d .
N15 N 0.8646(3) 1.03486(19) 0.0551(3) 0.0371(17) Uani 1 1 d .
N16 N 0.9176(3) 1.0407(2) 0.1488(4) 0.0467(19) Uani 1 1 d .
N17 N 0.9214(3) 0.9754(2) 0.2742(4) 0.0433(18) Uani 1 1 d .
N18 N 0.8606(3) 0.9744(2) 0.3535(4) 0.0447(19) Uani 1 1 d .
N19 N 0.9181(4) 1.0447(2) 0.2679(4) 0.051(2) Uani 1 1 d .
N20 N 0.8548(3) 1.0436(2) 0.3457(4) 0.047(2) Uani 1 1 d .
O1 O 0.7387(3) 0.91500(16) 0.3235(3) 0.0444(15) Uani 1 1 d .
O2 O 0.6659(2) 0.90617(16) 0.1904(3) 0.0381(14) Uani 1 1 d .
O3 O 0.7520(2) 0.90978(14) 0.0783(2) 0.0256(11) Uani 1 1 d .
O4 O 0.8761(2) 0.91628(15) 0.1394(3) 0.0339(13) Uani 1 1 d .
O5 O 0.8687(3) 0.92032(16) 0.2882(3) 0.0430(15) Uani 1 1 d .
O6 O 0.7242(3) 1.08523(16) 0.3001(3) 0.0440(15) Uani 1 1 d .
O7 O 0.6514(3) 1.08023(15) 0.1715(3) 0.0433(15) Uani 1 1 d .
O8 O 0.7337(2) 1.08034(15) 0.0570(3) 0.0358(13) Uani 1 1 d .
O9 O 0.8540(3) 1.08855(18) 0.1189(3) 0.0529(17) Uani 1 1 d .
O10 O 0.8518(3) 1.09482(18) 0.2734(3) 0.0554(18) Uani 1 1 d .
C43 C 0.6493(3) 0.7602(2) 0.2582(4) 0.0252(17) Uani 1 1 d .
C45 C 0.6027(3) 0.7565(2) 0.3570(4) 0.0237(16) Uani 1 1 d .
C47 C 0.6561(3) 0.8184(2) 0.3267(3) 0.0218(15) Uani 1 1 d .
H47A H 0.6627 0.8307 0.2849 0.026 Uiso 1 1 calc R
H47B H 0.6261 0.8324 0.3464 0.026 Uiso 1 1 calc R
C49 C 0.7578(3) 0.8268(2) 0.3442(4) 0.0279(18) Uani 1 1 d .
C50 C 0.7084(3) 0.8249(2) 0.4428(4) 0.0257(17) Uani 1 1 d .
C51 C 0.7715(3) 0.8339(2) 0.4599(4) 0.0247(17) Uani 1 1 d .
C53 C 0.8546(3) 0.8402(2) 0.3854(4) 0.0274(17) Uani 1 1 d .
H53A H 0.8568 0.8514 0.3418 0.033 Uiso 1 1 calc R
H53B H 0.8688 0.8589 0.4174 0.033 Uiso 1 1 calc R
C55 C 0.9036(3) 0.7867(2) 0.3355(4) 0.0269(17) Uani 1 1 d .
C59 C 0.9623(3) 0.7332(2) 0.3073(4) 0.0313(19) Uani 1 1 d .
H59A H 1.0006 0.7268 0.3218 0.038 Uiso 1 1 calc R
H59B H 0.9634 0.7472 0.2661 0.038 Uiso 1 1 calc R
C61 C 0.8930(3) 0.6939(2) 0.2420(4) 0.0287(18) Uani 1 1 d .
C62 C 0.9375(3) 0.6640(2) 0.3360(4) 0.0295(18) Uani 1 1 d .
H62 H 0.9758 0.6540 0.3372 0.035 Uiso 1 1 calc R
C63 C 0.8934(3) 0.6351(2) 0.3009(4) 0.0324(19) Uani 1 1 d .
H63 H 0.9114 0.6116 0.2865 0.039 Uiso 1 1 calc R
C65 C 0.8266(3) 0.6438(3) 0.2003(4) 0.035(2) Uani 1 1 d .
H65A H 0.8282 0.6576 0.1589 0.041 Uiso 1 1 calc R
H65B H 0.8331 0.6170 0.1914 0.041 Uiso 1 1 calc R
C67 C 0.7373(3) 0.6778(2) 0.2045(3) 0.0253(17) Uani 1 1 d .
C71 C 0.6382(3) 0.6961(2) 0.2096(4) 0.0286(18) Uani 1 1 d .
H71A H 0.6050 0.6805 0.2005 0.034 Uiso 1 1 calc R
H71B H 0.6459 0.7094 0.1691 0.034 Uiso 1 1 calc R
C74 C 0.5001(3) 0.7100(3) 0.3656(5) 0.049(3) Uani 1 1 d .
H74A H 0.4607 0.7056 0.3538 0.059 Uiso 1 1 calc R
H74B H 0.5131 0.6897 0.3954 0.059 Uiso 1 1 calc R
C75 C 0.5065(3) 0.7490(3) 0.4022(5) 0.042(2) Uani 1 1 d .
H75A H 0.5205 0.7444 0.4475 0.050 Uiso 1 1 calc R
H75B H 0.4699 0.7609 0.4034 0.050 Uiso 1 1 calc R
C76 C 0.5472(3) 0.7769(3) 0.3685(4) 0.037(2) Uani 1 1 d .
H76A H 0.5300 0.7856 0.3266 0.044 Uiso 1 1 calc R
H76B H 0.5544 0.7991 0.3965 0.044 Uiso 1 1 calc R
C77 C 0.6704(3) 0.8567(2) 0.4652(4) 0.0342(19) Uani 1 1 d .
H77A H 0.6763 0.8796 0.4393 0.041 Uiso 1 1 calc R
H77B H 0.6316 0.8490 0.4572 0.041 Uiso 1 1 calc R
C78 C 0.6812(3) 0.8661(3) 0.5382(4) 0.039(2) Uani 1 1 d .
H78A H 0.6689 0.8449 0.5646 0.047 Uiso 1 1 calc R
H78B H 0.6595 0.8885 0.5490 0.047 Uiso 1 1 calc R
C79 C 0.7441(4) 0.8740(2) 0.5555(4) 0.039(2) Uani 1 1 d .
H79A H 0.7481 0.8991 0.5756 0.047 Uiso 1 1 calc R
H79B H 0.7581 0.8552 0.5877 0.047 Uiso 1 1 calc R
C80 C 0.7797(4) 0.8723(2) 0.4957(4) 0.038(2) Uani 1 1 d .
H80A H 0.8189 0.8755 0.5099 0.045 Uiso 1 1 calc R
H80B H 0.7691 0.8930 0.4656 0.045 Uiso 1 1 calc R
N21 N 0.6263(2) 0.72419(17) 0.2593(3) 0.0245(14) Uani 1 1 d .
N22 N 0.6377(2) 0.77951(17) 0.3139(3) 0.0247(14) Uani 1 1 d .
N25 N 0.7061(2) 0.82139(17) 0.3695(3) 0.0240(14) Uani 1 1 d .
N26 N 0.7967(2) 0.83308(18) 0.3962(3) 0.0270(14) Uani 1 1 d .
N29 N 0.8902(2) 0.80745(17) 0.3898(3) 0.0256(14) Uani 1 1 d .
N30 N 0.9392(2) 0.75789(19) 0.3561(3) 0.0299(15) Uani 1 1 d .
N33 N 0.9309(3) 0.69793(19) 0.2952(3) 0.0312(15) Uani 1 1 d .
N34 N 0.8716(3) 0.65764(19) 0.2460(3) 0.0312(15) Uani 1 1 d .
N37 N 0.7712(2) 0.64794(17) 0.2236(3) 0.0253(14) Uani 1 1 d .
O11 O 0.6755(2) 0.77287(15) 0.2137(3) 0.0338(13) Uani 1 1 d .
O12 O 0.7663(2) 0.82706(15) 0.2852(3) 0.0278(12) Uani 1 1 d .
O13 O 0.8865(2) 0.79370(15) 0.2793(3) 0.0322(13) Uani 1 1 d .
O14 O 0.8810(2) 0.71769(16) 0.1991(3) 0.0348(13) Uani 1 1 d .
O15 O 0.7504(2) 0.70561(15) 0.1723(3) 0.0310(12) Uani 1 1 d .
C86 C 0.6946(3) 1.1809(2) 0.4584(3) 0.0222(16) Uani 1 1 d .
C87 C 0.6341(3) 1.1974(2) 0.4472(4) 0.0274(17) Uani 1 1 d .
C88 C 0.6717(3) 1.1842(2) 0.3445(4) 0.0314(19) Uani 1 1 d .
C90 C 0.5744(3) 1.2093(2) 0.3383(4) 0.0316(19) Uani 1 1 d .
H90A H 0.5425 1.2016 0.3626 0.038 Uiso 1 1 calc R
H90B H 0.5723 1.1957 0.2965 0.038 Uiso 1 1 calc R
C92 C 0.5466(3) 1.2791(2) 0.3674(4) 0.0291(18) Uani 1 1 d .
C94 C 0.5865(3) 1.2661(2) 0.2665(4) 0.0246(17) Uani 1 1 d .
C96 C 0.5886(3) 1.3275(2) 0.2104(4) 0.0283(18) Uani 1 1 d .
H96A H 0.5600 1.3471 0.2039 0.034 Uiso 1 1 calc R
H96B H 0.5872 1.3117 0.1710 0.034 Uiso 1 1 calc R
C100 C 0.6885(3) 1.3313(2) 0.1859(4) 0.0291(18) Uani 1 1 d .
C102 C 0.7869(3) 1.3478(2) 0.1728(4) 0.0296(18) Uani 1 1 d .
H10C H 0.8042 1.3713 0.1584 0.036 Uiso 1 1 calc R
H10D H 0.7815 1.3312 0.1346 0.036 Uiso 1 1 calc R
C105 C 0.9006(3) 1.3159(2) 0.2981(4) 0.0274(17) Uani 1 1 d .
H105 H 0.9407 1.3206 0.2938 0.033 Uiso 1 1 calc R
C106 C 0.8364(3) 1.2909(3) 0.2162(4) 0.0335(19) Uani 1 1 d .
C107 C 0.9154(3) 1.2950(2) 0.4185(4) 0.0322(19) Uani 1 1 d .
H10A H 0.9191 1.3105 0.4582 0.039 Uiso 1 1 calc R
H10B H 0.9529 1.2888 0.4058 0.039 Uiso 1 1 calc R
C108 C 0.8987(3) 1.2437(2) 0.2762(4) 0.0310(18) Uani 1 1 d .
H10G H 0.8939 1.2282 0.2365 0.037 Uiso 1 1 calc R
H10H H 0.9383 1.2436 0.2901 0.037 Uiso 1 1 calc R
C110 C 0.8905(3) 1.2240(2) 0.3961(3) 0.0234(16) Uani 1 1 d .
H110 H 0.9286 1.2133 0.3999 0.028 Uiso 1 1 calc R
C111 C 0.8470(3) 1.1975(2) 0.4285(3) 0.0244(16) Uani 1 1 d .
H111 H 0.8653 1.1754 0.4503 0.029 Uiso 1 1 calc R
C112 C 0.8245(3) 1.2013(2) 0.3141(4) 0.0255(17) Uani 1 1 d .
C114 C 0.7650(3) 1.1586(2) 0.3775(4) 0.0260(17) Uani 1 1 d .
H11E H 0.7597 1.1448 0.3361 0.031 Uiso 1 1 calc R
H11F H 0.7757 1.1400 0.4117 0.031 Uiso 1 1 calc R
C115 C 0.6953(3) 1.1433(2) 0.4983(4) 0.0303(18) Uani 1 1 d .
H11G H 0.7327 1.1323 0.5001 0.036 Uiso 1 1 calc R
H11H H 0.6854 1.1485 0.5432 0.036 Uiso 1 1 calc R
C116 C 0.6533(3) 1.1150(2) 0.4653(4) 0.037(2) Uani 1 1 d .
H11I H 0.6656 1.1080 0.4222 0.044 Uiso 1 1 calc R
H11J H 0.6525 1.0918 0.4918 0.044 Uiso 1 1 calc R
C117 C 0.5943(3) 1.1316(2) 0.4572(5) 0.043(2) Uani 1 1 d .
H11K H 0.5694 1.1161 0.4823 0.052 Uiso 1 1 calc R
H11L H 0.5813 1.1300 0.4110 0.052 Uiso 1 1 calc R
C118 C 0.5902(3) 1.1736(2) 0.4800(5) 0.039(2) Uani 1 1 d .
H11M H 0.5530 1.1835 0.4680 0.047 Uiso 1 1 calc R
H11N H 0.5964 1.1750 0.5277 0.047 Uiso 1 1 calc R
C119 C 0.4861(3) 1.2692(2) 0.3830(4) 0.038(2) Uani 1 1 d .
H11O H 0.4866 1.2476 0.4132 0.045 Uiso 1 1 calc R
H11P H 0.4652 1.2617 0.3426 0.045 Uiso 1 1 calc R
C120 C 0.4563(4) 1.3039(3) 0.4146(5) 0.050(2) Uani 1 1 d .
H12C H 0.4169 1.2979 0.4182 0.060 Uiso 1 1 calc R
H12D H 0.4728 1.3083 0.4588 0.060 Uiso 1 1 calc R
C121 C 0.4617(4) 1.3408(3) 0.3727(5) 0.051(3) Uani 1 1 d .
H12E H 0.4243 1.3501 0.3600 0.061 Uiso 1 1 calc R
H12F H 0.4803 1.3602 0.4002 0.061 Uiso 1 1 calc R
C122 C 0.4931(3) 1.3361(3) 0.3116(4) 0.039(2) Uani 1 1 d .
H12G H 0.4982 1.3610 0.2917 0.046 Uiso 1 1 calc R
H12H H 0.4711 1.3204 0.2801 0.046 Uiso 1 1 calc R
N43 N 0.7123(2) 1.17600(16) 0.3928(3) 0.0222(13) Uani 1 1 d .
N44 N 0.6252(2) 1.19839(18) 0.3754(3) 0.0261(14) Uani 1 1 d .
N47 N 0.5708(2) 1.25088(18) 0.3252(3) 0.0279(15) Uani 1 1 d .
N48 N 0.5752(2) 1.30393(18) 0.2662(3) 0.0285(15) Uani 1 1 d .
N51 N 0.6436(2) 1.34606(17) 0.2176(3) 0.0264(14) Uani 1 1 d .
N52 N 0.7329(2) 1.35696(18) 0.1962(3) 0.0253(14) Uani 1 1 d .
N55 N 0.8249(3) 1.32937(19) 0.2207(3) 0.0302(15) Uani 1 1 d .
N56 N 0.8817(3) 1.2828(2) 0.2602(3) 0.0316(16) Uani 1 1 d .
N57 N 0.8860(2) 1.25974(18) 0.4327(3) 0.0267(14) Uani 1 1 d .
N59 N 0.8681(3) 1.22621(19) 0.3271(3) 0.0310(15) Uani 1 1 d .
N60 N 0.8112(2) 1.18607(18) 0.3723(3) 0.0286(15) Uani 1 1 d .
O26 O 0.6747(2) 1.17898(15) 0.2850(3) 0.0318(13) Uani 1 1 d .
O27 O 0.6060(2) 1.24792(15) 0.2225(3) 0.0319(13) Uani 1 1 d .
O28 O 0.6885(2) 1.30199(15) 0.1539(3) 0.0315(12) Uani 1 1 d .
O29 O 0.8114(2) 1.26774(17) 0.1800(3) 0.0403(14) Uani 1 1 d .
O30 O 0.8005(2) 1.19422(18) 0.2608(3) 0.0395(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
K6 O2W K5 93.40(17) . .
K6 O2W K2 85.92(16) . .
K5 O2W K2 75.27(15) . .
K5 O3W K2 84.20(16) . .
K5 O3W K6 97.91(17) . .
K2 O3W K6 90.63(17) . .
K4 O4W K1 94.98(17) . .
K4 O4W K3 82.88(15) . .
K1 O4W K3 82.21(14) . .
K3 O5W K4 85.60(15) . .
K3 O5W K1 88.53(17) . .
K4 O5W K1 92.38(17) . .
O12 K1 O5 95.95(17) . .
O12 K1 O1 72.54(17) . .
O5 K1 O1 71.89(19) . .
O12 K1 O3 134.62(16) . .
O5 K1 O3 127.16(17) . .
O1 K1 O3 129.07(17) . .
O12 K1 O2 93.58(16) . .
O5 K1 O2 133.61(18) . .
O1 K1 O2 68.06(18) . .
O3 K1 O2 68.16(15) . .
O12 K1 O4 132.93(16) . .
O5 K1 O4 65.47(17) . .
O1 K1 O4 131.25(18) . .
O3 K1 O4 67.85(15) . .
O2 K1 O4 131.22(17) . .
O12 K1 O5W 87.03(16) . .
O5 K1 O5W 99.48(17) . .
O1 K1 O5W 156.44(17) . .
O3 K1 O5W 73.86(15) . .
O2 K1 O5W 126.33(17) . .
O4 K1 O5W 56.97(16) . .
O12 K1 O4W 69.36(15) . .
O5 K1 O4W 163.18(17) . .
O1 K1 O4W 109.56(18) . .
O3 K1 O4W 65.73(15) . .
O2 K1 O4W 58.12(16) . .
O4 K1 O4W 118.17(16) . .
O5W K1 O4W 72.42(16) . .
O12 K1 K3 44.97(11) . .
O5 K1 K3 113.08(13) . .
O1 K1 K3 117.28(13) . .
O3 K1 K3 98.49(11) . .
O2 K1 K3 105.55(13) . .
O4 K1 K3 100.74(12) . .
O5W K1 K3 44.85(11) . .
O4W K1 K3 50.76(11) . .
O12 K1 K4 96.93(12) . .
O5 K1 K4 139.69(14) . .
O1 K1 K4 148.35(15) . .
O3 K1 K4 41.99(11) . .
O2 K1 K4 83.37(12) . .
O4 K1 K4 77.94(11) . .
O5W K1 K4 43.55(11) . .
O4W K1 K4 40.24(11) . .
K3 K1 K4 56.52(4) . .
O6 K2 O9 127.7(2) . .
O6 K2 O10 69.0(2) . .
O9 K2 O10 68.3(2) . .
O6 K2 O7 66.45(18) . .
O9 K2 O7 126.87(19) . .
O10 K2 O7 130.00(19) . .
O6 K2 O8 125.41(18) . .
O9 K2 O8 66.38(18) . .
O10 K2 O8 128.51(19) . .
O7 K2 O8 66.95(18) . .
O6 K2 O3W 139.53(18) . .
O9 K2 O3W 76.98(18) . .
O10 K2 O3W 99.97(18) . .
O7 K2 O3W 128.78(17) . .
O8 K2 O3W 92.50(16) . .
O6 K2 O2W 106.24(19) . .
O9 K2 O2W 123.4(2) . .
O10 K2 O2W 161.34(19) . .
O7 K2 O2W 57.49(16) . .
O8 K2 O2W 69.41(16) . .
O3W K2 O2W 71.50(16) . .
O6 K2 O30 89.40(16) . .
O9 K2 O30 105.05(17) . .
O10 K2 O30 72.49(16) . .
O7 K2 O30 127.50(17) . .
O8 K2 O30 142.66(16) . .
O3W K2 O30 50.75(15) . .
O2W K2 O30 89.68(15) . .
O6 K2 K5 156.81(15) . .
O9 K2 K5 72.45(16) . .
O10 K2 K5 134.07(16) . .
O7 K2 K5 92.67(13) . .
O8 K2 K5 46.44(11) . .
O3W K2 K5 47.56(11) . .
O2W K2 K5 51.55(12) . .
O30 K2 K5 96.28(11) . .
O6 K2 K6 103.54(14) . .
O9 K2 K6 122.48(15) . .
O10 K2 K6 117.77(14) . .
O7 K2 K6 94.04(13) . .
O8 K2 K6 106.52(12) . .
O3W K2 K6 45.62(12) . .
O2W K2 K6 44.49(11) . .
O30 K2 K6 45.31(10) . .
K5 K2 K6 66.45(5) . .
O15 K3 O5W 149.91(17) . .
O15 K3 O12 121.02(16) . .
O5W K3 O12 86.55(16) . .
O15 K3 O14 69.06(15) . .
O5W K3 O14 106.61(17) . .
O12 K3 O14 124.92(16) . .
O15 K3 O13 122.54(16) . .
O5W K3 O13 77.73(16) . .
O12 K3 O13 65.80(15) . .
O14 K3 O13 65.52(15) . .
O15 K3 O11 65.86(15) . .
O5W K3 O11 123.95(16) . .
O12 K3 O11 65.70(15) . .
O14 K3 O11 129.36(16) . .
O13 K3 O11 124.43(16) . .
O15 K3 O302 64.57(15) . 4_575
O5W K3 O302 87.35(15) . 4_575
O12 K3 O302 136.98(15) . 4_575
O14 K3 O302 97.58(15) . 4_575
O13 K3 O302 152.41(16) . 4_575
O11 K3 O302 83.15(14) . 4_575
O15 K3 O4W 107.63(15) . .
O5W K3 O4W 70.98(15) . .
O12 K3 O4W 65.49(15) . .
O14 K3 O4W 169.52(16) . .
O13 K3 O4W 122.64(16) . .
O11 K3 O4W 53.48(14) . .
O302 K3 O4W 72.28(14) 4_575 .
O15 K3 O304 102.06(15) . 4_575
O5W K3 O304 49.82(15) . 4_575
O12 K3 O304 136.33(15) . 4_575
O14 K3 O304 74.86(16) . 4_575
O13 K3 O304 98.21(15) . 4_575
O11 K3 O304 136.03(15) . 4_575
O302 K3 O304 55.04(13) 4_575 4_575
O4W K3 O304 96.62(15) . 4_575
O15 K3 K4 109.47(12) . .
O5W K3 K4 47.84(12) . .
O12 K3 K4 101.94(11) . .
O14 K3 K4 126.81(13) . .
O13 K3 K4 125.41(12) . .
O11 K3 K4 89.81(11) . .
O302 K3 K4 46.71(10) 4_575 .
O4W K3 K4 43.92(10) . .
O304 K3 K4 52.88(11) 4_575 .
O15 K3 K1 151.22(13) . .
O5W K3 K1 46.61(12) . .
O12 K3 K1 42.69(11) . .
O14 K3 K1 138.49(12) . .
O13 K3 K1 76.55(12) . .
O11 K3 K1 85.69(11) . .
O302 K3 K1 109.59(11) 4_575 .
O4W K3 K1 47.02(10) . .
O304 K3 K1 95.35(10) 4_575 .
K4 K3 K1 64.05(4) . .
O300 K4 O303 128.17(18) 4_575 4_575
O300 K4 O4W 84.31(17) 4_575 .
O303 K4 O4W 146.25(17) 4_575 .
O300 K4 O301 70.88(16) 4_575 4_575
O303 K4 O301 72.08(17) 4_575 4_575
O4W K4 O301 118.88(17) . 4_575
O300 K4 O3 113.31(16) 4_575 .
O303 K4 O3 87.52(16) 4_575 .
O4W K4 O3 68.54(16) . .
O301 K4 O3 71.94(15) 4_575 .
O300 K4 O302 71.53(15) 4_575 4_575
O303 K4 O302 113.97(17) 4_575 4_575
O4W K4 O302 82.27(16) . 4_575
O301 K4 O302 134.03(15) 4_575 4_575
O3 K4 O302 149.24(16) . 4_575
O300 K4 O5W 155.51(17) 4_575 .
O303 K4 O5W 74.04(17) 4_575 .
O4W K4 O5W 76.49(16) . .
O301 K4 O5W 132.03(16) 4_575 .
O3 K4 O5W 73.67(15) . .
O302 K4 O5W 90.71(15) 4_575 .
O300 K4 O304 124.64(15) 4_575 4_575
O303 K4 O304 63.05(16) 4_575 4_575
O4W K4 O304 109.00(16) . 4_575
O301 K4 O304 131.31(16) 4_575 4_575
O3 K4 O304 121.65(14) . 4_575
O302 K4 O304 58.36(14) 4_575 4_575
O5W K4 O304 51.04(15) . 4_575
O300 K4 K3 109.36(13) 4_575 .
O303 K4 K3 112.52(13) 4_575 .
O4W K4 K3 53.20(12) . .
O301 K4 K3 171.44(13) 4_575 .
O3 K4 K3 100.64(11) . .
O302 K4 K3 51.78(10) 4_575 .
O5W K4 K3 46.56(11) . .
O304 K4 K3 56.02(11) 4_575 .
O300 K4 K1 125.77(13) 4_575 .
O303 K4 K1 101.61(12) 4_575 .
O4W K4 K1 44.78(12) . .
O301 K4 K1 113.12(12) 4_575 .
O3 K4 K1 41.23(11) . .
O302 K4 K1 109.99(11) 4_575 .
O5W K4 K1 44.07(11) . .
O304 K4 K1 94.10(11) 4_575 .
K3 K4 K1 59.43(4) . .
O202 K5 O8 71.53(17) 4_585 .
O202 K5 O201 71.19(17) 4_585 4_585
O8 K5 O201 100.05(18) . 4_585
O202 K5 O203 67.99(16) 4_585 4_585
O8 K5 O203 93.33(16) . 4_585
O201 K5 O203 129.99(17) 4_585 4_585
O202 K5 O3W 162.56(18) 4_585 .
O8 K5 O3W 94.92(18) . .
O201 K5 O3W 101.49(17) 4_585 .
O203 K5 O3W 125.20(17) 4_585 .
O202 K5 O204 127.22(16) 4_585 4_585
O8 K5 O204 136.51(17) . 4_585
O201 K5 O204 122.55(17) 4_585 4_585
O203 K5 O204 67.06(15) 4_585 4_585
O3W K5 O204 70.17(16) . 4_585
O202 K5 O200 127.71(17) 4_585 4_585
O8 K5 O200 139.47(16) . 4_585
O201 K5 O200 63.62(16) 4_585 4_585
O203 K5 O200 126.11(15) 4_585 4_585
O3W K5 O200 56.76(16) . 4_585
O204 K5 O200 65.56(14) 4_585 4_585
O202 K5 O2W 111.32(17) 4_585 .
O8 K5 O2W 71.46(17) . .
O201 K5 O2W 169.00(17) 4_585 .
O203 K5 O2W 58.93(16) 4_585 .
O3W K5 O2W 72.94(16) . .
O204 K5 O2W 65.16(16) 4_585 .
O200 K5 O2W 118.15(16) 4_585 .
O202 K5 K2 119.75(13) 4_585 .
O8 K5 K2 48.25(12) . .
O201 K5 K2 115.98(13) 4_585 .
O203 K5 K2 108.81(12) 4_585 .
O3W K5 K2 48.24(13) . .
O204 K5 K2 99.95(11) 4_585 .
O200 K5 K2 103.24(11) 4_585 .
O2W K5 K2 53.19(12) . .
O202 K5 K6 149.82(13) 4_585 .
O8 K5 K6 102.49(13) . .
O201 K5 K6 138.24(13) 4_585 .
O203 K5 K6 83.22(12) 4_585 .
O3W K5 K6 42.14(12) . .
O204 K5 K6 39.66(10) 4_585 .
O200 K5 K6 76.50(11) 4_585 .
O2W K5 K6 41.65(11) . .
K2 K5 K6 60.31(5) . .
O27 K6 O28 69.06(16) . .
O27 K6 O26 69.41(16) . .
O28 K6 O26 129.64(17) . .
O27 K6 O204 112.38(16) . 4_585
O28 K6 O204 77.10(15) . 4_585
O26 K6 O204 146.28(16) . 4_585
O27 K6 O2W 95.80(18) . .
O28 K6 O2W 133.50(17) . .
O26 K6 O2W 77.73(16) . .
O204 K6 O2W 68.56(16) 4_585 .
O27 K6 O3W 168.36(17) . .
O28 K6 O3W 121.95(17) . .
O26 K6 O3W 102.48(17) . .
O204 K6 O3W 69.41(15) 4_585 .
O2W K6 O3W 73.90(17) . .
O27 K6 O30 124.98(16) . .
O28 K6 O30 121.62(17) . .
O26 K6 O30 65.33(15) . .
O204 K6 O30 122.64(16) 4_585 .
O2W K6 O30 103.35(18) . .
O3W K6 O30 54.52(15) . .
O27 K6 O29 126.21(17) . .
O28 K6 O29 66.59(15) . .
O26 K6 O29 121.56(15) . .
O204 K6 O29 85.69(15) 4_585 .
O2W K6 O29 137.11(18) . .
O3W K6 O29 64.93(16) . .
O30 K6 O29 61.93(16) . .
O27 K6 K2 125.16(13) . .
O28 K6 K2 165.69(13) . .
O26 K6 K2 63.05(12) . .
O204 K6 K2 94.14(11) 4_585 .
O2W K6 K2 49.60(13) . .
O3W K6 K2 43.75(12) . .
O30 K6 K2 53.90(12) . .
O29 K6 K2 101.84(12) . .
O27 K6 K5 134.12(12) . .
O28 K6 K5 116.96(12) . .
O26 K6 K5 112.17(12) . .
O204 K6 K5 40.92(10) 4_585 .
O2W K6 K5 44.95(13) . .
O3W K6 K5 39.95(11) . .
O30 K6 K5 92.01(12) . .
O29 K6 K5 93.27(12) . .
K2 K6 K5 53.24(4) . .
C214 O200 K5 133.8(5) . 4_586
C212 N201 C213 122.0(6) . .
C212 N201 C86 112.4(5) . .
C213 N201 C86 125.4(6) . .
C221 N205 C222 121.1(6) . .
C221 N205 C203 112.6(6) . .
C222 N205 C203 125.1(6) . .
C210 N208 C211 120.6(6) . .
C210 N208 C92 113.7(6) . .
C211 N208 C92 125.7(6) . .
C210 N207 C208 121.7(6) . .
C210 N207 C209 111.9(6) . .
C208 N207 C209 126.0(6) . .
C212 N200 C211 122.8(6) . .
C212 N200 C87 112.2(6) . .
C211 N200 C87 124.4(6) . .
C221 N206 C208 120.6(6) . .
C221 N206 C204 113.2(6) . .
C208 N206 C204 126.2(6) . .
C214 N202 C111 113.1(6) . .
C214 N202 C213 122.5(6) . .
C111 N202 C213 124.0(6) . .
C202 N203 C105 112.7(6) . .
C202 N203 C107 121.0(7) . .
C105 N203 C107 124.4(6) . .
C202 N204 C201 113.0(7) . .
C202 N204 C222 122.3(7) . .
C201 N204 C222 124.5(6) . .
N206 C204 N51 111.9(6) . .
N206 C204 C205 113.8(6) . .
N51 C204 C205 112.0(6) . .
N206 C204 C203 102.9(5) . .
N51 C204 C203 102.7(6) . .
C205 C204 C203 112.6(6) . .
N52 C203 N205 113.8(6) . .
N52 C203 C207 112.2(6) . .
N205 C203 C207 110.9(6) . .
N52 C203 C204 103.8(6) . .
N205 C203 C204 103.1(6) . .
C207 C203 C204 112.6(6) . .
O201 C202 N204 125.5(8) . .
O201 C202 N203 127.0(7) . .
N204 C202 N203 107.5(7) . .
N48 C209 N207 113.9(6) . .
N48 C209 C122 111.5(6) . .
N207 C209 C122 112.8(6) . .
N48 C209 C92 102.6(6) . .
N207 C209 C92 103.4(6) . .
C122 C209 C92 111.8(6) . .
C206 C207 C203 111.6(6) . .
O203 C210 N207 125.1(7) . .
O203 C210 N208 126.0(7) . .
N207 C210 N208 108.9(6) . .
N206 C208 N207 114.4(6) . .
O204 C212 N201 125.3(7) . .
O204 C212 N200 125.7(7) . .
N201 C212 N200 109.0(6) . .
C204 C205 C220 109.3(6) . .
N208 C211 N200 116.5(6) . .
N201 C213 N202 113.5(5) . .
N204 C201 N55 115.6(6) . .
N204 C201 C105 103.3(6) . .
N55 C201 C105 104.0(6) . .
O200 C214 N57 125.4(7) . .
O200 C214 N202 126.4(7) . .
N57 C214 N202 108.1(7) . .
C207 C206 C220 112.0(6) . .
C212 O204 K6 124.2(5) . 4_586
C212 O204 K5 136.4(5) . 4_586
K6 O204 K5 99.43(15) 4_586 4_586
C210 O203 K5 139.0(5) . 4_586
C221 O202 K5 138.9(5) . 4_586
C202 O201 K5 137.5(5) . 4_586
O202 C221 N206 126.5(8) . .
O202 C221 N205 125.5(7) . .
N206 C221 N205 108.0(7) . .
N205 C222 N204 115.0(6) . .
C206 C220 C205 113.9(6) . .
C310 N303 C309 119.1(6) . .
C310 N303 C45 111.9(6) . .
C309 N303 C45 128.2(6) . .
C320 N321 C317 123.2(7) . .
C320 N321 C316 113.5(6) . .
C317 N321 C316 123.2(6) . .
C308 N305 C306 120.3(6) . .
C308 N305 C51 113.7(5) . .
C306 N305 C51 125.9(6) . .
C308 N304 C50 112.6(6) . .
C308 N304 C309 120.3(6) . .
C50 N304 C309 126.8(6) . .
C310 N302 C313 118.7(6) . .
C310 N302 C311 113.9(6) . .
C313 N302 C311 126.9(6) . .
C320 N320 C314 113.3(6) . .
C320 N320 C313 121.1(6) . .
C314 N320 C313 125.5(6) . .
C67 N315 C71 121.2(6) . .
C67 N315 C314 112.2(6) . .
C71 N315 C314 125.3(6) . .
C307 N306 C300 113.5(6) . .
C307 N306 C306 120.2(6) . .
C300 N306 C306 126.2(6) . .
C318 N301 C63 113.3(6) . .
C318 N301 C317 122.0(7) . .
C63 N301 C317 122.7(6) . .
C307 N307 C319 121.4(7) . .
C307 N307 C301 112.2(6) . .
C319 N307 C301 126.4(7) . .
C318 N300 C319 121.9(7) . .
C318 N300 C62 112.4(6) . .
C319 N300 C62 124.4(6) . .
N303 C309 N304 112.8(6) . .
N320 C314 N315 114.1(6) . .
N320 C314 C316 103.8(5) . .
N315 C314 C316 102.3(5) . .
O303 C318 N300 125.8(7) . .
O303 C318 N301 125.3(7) . .
N300 C318 N301 108.9(7) . .
O302 C308 N305 127.7(6) . .
O302 C308 N304 125.9(7) . .
N305 C308 N304 106.3(6) . .
N37 C316 N321 115.0(6) . .
N37 C316 C314 103.8(6) . .
N321 C316 C314 101.6(6) . .
N301 C317 N321 114.1(6) . .
O300 C310 N302 128.1(7) . .
O300 C310 N303 124.3(7) . .
N302 C310 N303 107.6(6) . .
N305 C306 N306 113.8(6) . .
N306 C300 N29 113.7(6) . .
N306 C300 C305 113.4(7) . .
N29 C300 C305 111.7(7) . .
N306 C300 C301 103.3(6) . .
N29 C300 C301 103.2(6) . .
C305 C300 C301 110.7(6) . .
C311 C312 C74 110.5(6) . .
N21 C311 N302 114.5(6) . .
N21 C311 C312 112.6(6) . .
N302 C311 C312 111.7(6) . .
N21 C311 C45 103.0(6) . .
N302 C311 C45 102.9(5) . .
C312 C311 C45 111.4(6) . .
N302 C313 N320 113.5(6) . .
N30 C301 N307 113.1(6) . .
N30 C301 C302 113.2(7) . .
N307 C301 C302 110.9(7) . .
N30 C301 C300 102.7(6) . .
N307 C301 C300 103.1(6) . .
C302 C301 C300 113.1(7) . .
O304 C307 N306 126.5(7) . .
O304 C307 N307 125.8(7) . .
N306 C307 N307 107.7(7) . .
N307 C319 N300 111.8(6) . .
C304 C305 C300 112.5(8) . .
C301 C302 C303 112.3(8) . .
C305 C304 C303 113.0(9) . .
C302 C303 C304 111.2(8) . .
C320 O301 K4 130.6(5) . 4_576
C308 O302 K4 139.4(5) . 4_576
C308 O302 K3 136.1(5) . 4_576
K4 O302 K3 81.50(13) 4_576 4_576
C310 O300 K4 139.7(5) . 4_576
C318 O303 K4 143.4(5) . 4_576
C307 O304 K4 131.2(5) . 4_576
C307 O304 K3 140.3(5) . 4_576
K4 O304 K3 71.10(12) 4_576 4_576
O301 C320 N321 125.2(7) . .
O301 C320 N320 127.1(7) . .
N321 C320 N320 107.6(6) . .
O1 C1 N2 125.8(9) . .
O1 C1 N1 125.7(9) . .
N2 C1 N1 108.5(8) . .
N1 C2 N3 110.8(7) . .
N1 C2 C31 113.0(7) . .
N3 C2 C31 114.4(8) . .
N1 C2 C3 102.0(7) . .
N3 C2 C3 102.2(7) . .
C31 C2 C3 113.1(8) . .
N2 C3 N4 114.7(7) . .
N2 C3 C34 111.6(8) . .
N4 C3 C34 111.2(7) . .
N2 C3 C2 104.4(6) . .
N4 C3 C2 102.9(7) . .
C34 C3 C2 111.6(8) . .
O6 C4 N4 125.4(8) . .
O6 C4 N3 125.4(8) . .
N4 C4 N3 109.1(8) . .
N5 C5 N2 115.4(7) . .
N7 C6 N4 113.9(7) . .
O2 C7 N5 124.8(8) . .
O2 C7 N6 125.2(8) . .
N5 C7 N6 109.9(7) . .
N7 C8 N5 112.4(6) . .
N7 C8 C35 112.6(8) . .
N5 C8 C35 113.2(7) . .
N7 C8 C9 101.9(7) . .
N5 C8 C9 102.3(7) . .
C35 C8 C9 113.6(7) . .
N8 C9 N6 115.0(6) . .
N8 C9 C38 114.4(7) . .
N6 C9 C38 109.0(7) . .
N8 C9 C8 103.9(6) . .
N6 C9 C8 102.8(6) . .
C38 C9 C8 111.0(7) . .
O7 C10 N7 124.5(9) . .
O7 C10 N8 127.8(8) . .
N7 C10 N8 107.7(7) . .
N6 C11 N9 113.5(6) . .
N8 C12 N11 114.0(6) . .
O3 C13 N10 127.3(7) . .
O3 C13 N9 124.7(7) . .
N10 C13 N9 108.1(6) . .
N11 C14 N9 114.2(6) . .
N11 C14 C39 113.1(6) . .
N9 C14 C39 111.6(7) . .
N11 C14 C15 102.2(6) . .
N9 C14 C15 102.3(6) . .
C39 C14 C15 112.6(7) . .
N12 C15 N10 112.8(6) . .
N12 C15 C42 114.0(7) . .
N10 C15 C42 111.6(6) . .
N12 C15 C14 103.6(6) . .
N10 C15 C14 102.7(6) . .
C42 C15 C14 111.2(7) . .
O8 C16 N12 125.4(8) . .
O8 C16 N11 125.8(7) . .
N12 C16 N11 108.7(7) . .
N10 C17 N13 114.1(6) . .
N15 C18 N12 114.2(6) . .
O4 C19 N14 124.3(8) . .
O4 C19 N13 127.8(7) . .
N14 C19 N13 107.9(7) . .
N15 C20 N13 112.8(6) . .
N15 C20 C21 102.7(6) . .
N13 C20 C21 101.5(6) . .
N16 C21 N14 114.1(8) . .
N16 C21 C20 103.0(7) . .
N14 C21 C20 103.5(6) . .
O9 C22 N15 124.7(9) . .
O9 C22 N16 125.3(8) . .
N15 C22 N16 110.0(7) . .
N17 C23 N14 112.9(7) . .
N19 C24 N16 112.8(7) . .
O5 C25 N17 126.5(9) . .
O5 C25 N18 125.8(9) . .
N17 C25 N18 107.7(8) . .
N17 C26 N19 115.6(8) . .
N17 C26 C27 104.0(7) . .
N19 C26 C27 105.1(8) . .
N20 C27 N18 111.8(8) . .
N20 C27 C26 103.0(8) . .
N18 C27 C26 103.2(7) . .
O10 C28 N20 124.5(10) . .
O10 C28 N19 126.6(9) . .
N20 C28 N19 108.9(8) . .
N1 C29 N18 115.9(7) . .
N20 C30 N3 113.5(7) . .
C2 C31 C32 110.1(8) . .
C33 C32 C31 113.5(8) . .
C32 C33 C34 113.7(9) . .
C33 C34 C3 111.0(8) . .
C36 C35 C8 111.9(8) . .
C35 C36 C37 114.0(9) . .
C38 C37 C36 112.0(8) . .
C37 C38 C9 113.3(8) . .
C40 C39 C14 110.1(8) . .
C39 C40 C41 113.3(8) . .
C42 C41 C40 112.6(8) . .
C15 C42 C41 111.9(7) . .
C1 N1 C29 120.3(7) . .
C1 N1 C2 113.0(7) . .
C29 N1 C2 126.7(8) . .
C1 N2 C5 121.0(7) . .
C1 N2 C3 112.0(7) . .
C5 N2 C3 127.0(7) . .
C4 N3 C30 121.4(8) . .
C4 N3 C2 112.7(8) . .
C30 N3 C2 125.4(8) . .
C4 N4 C6 121.3(7) . .
C4 N4 C3 112.8(7) . .
C6 N4 C3 125.8(7) . .
C7 N5 C5 121.2(7) . .
C7 N5 C8 112.6(7) . .
C5 N5 C8 125.9(7) . .
C7 N6 C11 122.0(7) . .
C7 N6 C9 112.1(7) . .
C11 N6 C9 125.8(7) . .
C10 N7 C6 121.6(7) . .
C10 N7 C8 112.6(8) . .
C6 N7 C8 125.5(8) . .
C10 N8 C9 113.4(7) . .
C10 N8 C12 119.8(7) . .
C9 N8 C12 125.5(7) . .
C13 N9 C11 121.5(6) . .
C13 N9 C14 113.0(6) . .
C11 N9 C14 124.5(6) . .
C13 N10 C17 120.5(6) . .
C13 N10 C15 113.8(6) . .
C17 N10 C15 125.4(6) . .
C16 N11 C14 113.3(7) . .
C16 N11 C12 121.3(7) . .
C14 N11 C12 125.4(7) . .
C16 N12 C15 112.2(7) . .
C16 N12 C18 121.0(7) . .
C15 N12 C18 126.8(6) . .
C19 N13 C17 122.7(6) . .
C19 N13 C20 114.3(6) . .
C17 N13 C20 122.5(6) . .
C19 N14 C23 122.9(7) . .
C19 N14 C21 112.6(7) . .
C23 N14 C21 124.6(7) . .
C22 N15 C18 123.8(7) . .
C22 N15 C20 112.4(7) . .
C18 N15 C20 122.6(7) . .
C22 N16 C24 124.7(8) . .
C22 N16 C21 111.6(7) . .
C24 N16 C21 122.9(8) . .
C25 N17 C26 113.6(8) . .
C25 N17 C23 121.4(7) . .
C26 N17 C23 124.5(8) . .
C25 N18 C29 122.0(8) . .
C25 N18 C27 111.1(8) . .
C29 N18 C27 126.2(8) . .
C28 N19 C24 121.3(8) . .
C28 N19 C26 110.2(8) . .
C24 N19 C26 128.4(8) . .
C28 N20 C30 123.4(8) . .
C28 N20 C27 112.4(8) . .
C30 N20 C27 123.3(8) . .
C1 O1 K1 133.9(5) . .
C7 O2 K1 132.4(5) . .
C13 O3 K1 137.6(5) . .
C13 O3 K4 125.5(5) . .
K1 O3 K4 96.78(16) . .
C19 O4 K1 134.1(5) . .
C25 O5 K1 133.5(5) . .
C4 O6 K2 141.5(5) . .
C10 O7 K2 136.0(5) . .
C16 O8 K5 134.7(5) . .
C16 O8 K2 138.3(5) . .
K5 O8 K2 85.31(16) . .
C22 O9 K2 135.6(5) . .
C28 O10 K2 132.1(6) . .
O11 C43 N22 125.4(7) . .
O11 C43 N21 124.9(7) . .
N22 C43 N21 109.7(6) . .
N22 C45 N303 113.3(5) . .
N22 C45 C76 111.0(6) . .
N303 C45 C76 111.6(6) . .
N22 C45 C311 103.1(6) . .
N303 C45 C311 103.3(5) . .
C76 C45 C311 114.1(6) . .
N25 C47 N22 114.1(5) . .
O12 C49 N26 127.0(7) . .
O12 C49 N25 124.7(7) . .
N26 C49 N25 108.3(7) . .
N304 C50 N25 112.1(6) . .
N304 C50 C77 113.2(6) . .
N25 C50 C77 111.7(6) . .
N304 C50 C51 104.6(5) . .
N25 C50 C51 102.5(6) . .
C77 C50 C51 111.9(6) . .
N305 C51 N26 112.7(6) . .
N305 C51 C80 111.5(6) . .
N26 C51 C80 113.0(6) . .
N305 C51 C50 102.7(6) . .
N26 C51 C50 104.1(6) . .
C80 C51 C50 112.1(6) . .
N29 C53 N26 115.4(6) . .
O13 C55 N30 127.2(7) . .
O13 C55 N29 124.5(7) . .
N30 C55 N29 108.3(6) . .
N30 C59 N33 114.0(6) . .
O14 C61 N34 126.6(7) . .
O14 C61 N33 127.1(7) . .
N34 C61 N33 106.2(7) . .
N33 C62 N300 114.8(6) . .
N33 C62 C63 102.5(6) . .
N300 C62 C63 102.6(6) . .
N301 C63 N34 116.1(6) . .
N301 C63 C62 102.5(6) . .
N34 C63 C62 101.4(6) . .
N37 C65 N34 114.7(6) . .
O15 C67 N37 126.3(7) . .
O15 C67 N315 125.3(7) . .
N37 C67 N315 108.3(6) . .
N315 C71 N21 114.3(6) . .
C75 C74 C312 113.0(7) . .
C74 C75 C76 112.5(7) . .
C45 C76 C75 110.0(7) . .
C78 C77 C50 112.2(6) . .
C77 C78 C79 111.4(7) . .
C80 C79 C78 113.2(7) . .
C79 C80 C51 110.5(7) . .
C43 N21 C71 120.9(6) . .
C43 N21 C311 112.4(6) . .
C71 N21 C311 126.4(6) . .
C43 N22 C47 122.7(6) . .
C43 N22 C45 111.8(6) . .
C47 N22 C45 125.5(6) . .
C49 N25 C47 121.0(6) . .
C49 N25 C50 112.2(6) . .
C47 N25 C50 126.1(6) . .
C49 N26 C53 121.3(6) . .
C49 N26 C51 112.7(6) . .
C53 N26 C51 125.8(6) . .
C55 N29 C53 122.7(6) . .
C55 N29 C300 112.3(6) . .
C53 N29 C300 124.8(6) . .
C55 N30 C59 119.0(6) . .
C55 N30 C301 113.4(6) . .
C59 N30 C301 127.1(6) . .
C61 N33 C62 114.1(6) . .
C61 N33 C59 121.9(6) . .
C62 N33 C59 124.0(6) . .
C61 N34 C63 115.7(6) . .
C61 N34 C65 122.2(7) . .
C63 N34 C65 122.0(6) . .
C67 N37 C65 121.8(6) . .
C67 N37 C316 112.9(6) . .
C65 N37 C316 123.5(6) . .
C43 O11 K3 135.5(5) . .
C49 O12 K1 126.8(5) . .
C49 O12 K3 139.9(5) . .
K1 O12 K3 92.34(16) . .
C55 O13 K3 141.9(5) . .
C61 O14 K3 133.7(5) . .
C67 O15 K3 142.6(5) . .
N43 C86 N201 113.2(6) . .
N43 C86 C115 113.1(6) . .
N201 C86 C115 111.6(6) . .
N43 C86 C87 103.4(6) . .
N201 C86 C87 102.9(5) . .
C115 C86 C87 111.9(6) . .
N44 C87 N200 112.4(6) . .
N44 C87 C118 112.7(6) . .
N200 C87 C118 111.4(7) . .
N44 C87 C86 103.5(6) . .
N200 C87 C86 103.3(5) . .
C118 C87 C86 113.1(6) . .
O26 C88 N43 126.5(7) . .
O26 C88 N44 126.0(7) . .
N43 C88 N44 107.4(7) . .
N44 C90 N47 113.2(6) . .
N47 C92 N208 113.6(6) . .
N47 C92 C119 112.5(6) . .
N208 C92 C119 111.9(7) . .
N47 C92 C209 102.7(6) . .
N208 C92 C209 102.0(6) . .
C119 C92 C209 113.3(6) . .
O27 C94 N48 126.6(7) . .
O27 C94 N47 124.8(7) . .
N48 C94 N47 108.5(7) . .
N48 C96 N51 114.4(6) . .
O28 C100 N51 126.1(7) . .
O28 C100 N52 126.7(7) . .
N51 C100 N52 107.2(6) . .
N52 C102 N55 114.8(6) . .
N203 C105 N56 116.5(6) . .
N203 C105 C201 103.0(6) . .
N56 C105 C201 103.0(6) . .
O29 C106 N55 126.3(7) . .
O29 C106 N56 125.8(8) . .
N55 C106 N56 107.9(7) . .
N203 C107 N57 112.4(6) . .
N59 C108 N56 114.2(6) . .
N57 C110 N59 113.9(6) . .
N57 C110 C111 102.7(5) . .
N59 C110 C111 102.6(6) . .
N60 C111 N202 116.5(6) . .
N60 C111 C110 102.0(6) . .
N202 C111 C110 103.3(6) . .
O30 C112 N60 125.0(7) . .
O30 C112 N59 127.7(7) . .
N60 C112 N59 107.3(6) . .
N43 C114 N60 114.0(6) . .
C116 C115 C86 109.4(6) . .
C117 C116 C115 112.2(7) . .
C116 C117 C118 113.9(7) . .
C87 C118 C117 109.2(7) . .
C92 C119 C120 111.6(7) . .
C121 C120 C119 111.3(8) . .
C122 C121 C120 115.2(8) . .
C121 C122 C209 112.0(7) . .
C88 N43 C86 114.0(6) . .
C88 N43 C114 121.5(6) . .
C86 N43 C114 123.9(5) . .
C88 N44 C90 121.7(6) . .
C88 N44 C87 111.5(6) . .
C90 N44 C87 126.6(6) . .
C94 N47 C92 112.8(6) . .
C94 N47 C90 121.3(7) . .
C92 N47 C90 125.7(6) . .
C94 N48 C96 120.4(7) . .
C94 N48 C209 113.3(6) . .
C96 N48 C209 126.2(6) . .
C100 N51 C96 120.3(6) . .
C100 N51 C204 112.5(6) . .
C96 N51 C204 126.1(6) . .
C100 N52 C102 119.8(6) . .
C100 N52 C203 113.5(6) . .
C102 N52 C203 126.6(6) . .
C106 N55 C102 120.9(6) . .
C106 N55 C201 111.9(6) . .
C102 N55 C201 125.5(7) . .
C106 N56 C105 112.6(7) . .
C106 N56 C108 122.0(7) . .
C105 N56 C108 124.0(6) . .
C214 N57 C107 122.1(7) . .
C214 N57 C110 112.7(6) . .
C107 N57 C110 124.8(6) . .
C112 N59 C108 123.0(6) . .
C112 N59 C110 112.2(6) . .
C108 N59 C110 122.3(6) . .
C112 N60 C111 115.1(6) . .
C112 N60 C114 122.5(6) . .
C111 N60 C114 122.3(6) . .
C88 O26 K6 135.7(5) . .
C94 O27 K6 142.7(4) . .
C100 O28 K6 137.7(5) . .
C106 O29 K6 137.6(5) . .
C112 O30 K6 138.3(5) . .
C112 O30 K2 133.5(5) . .
K6 O30 K2 80.79(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W O7W 1.382(10) 3_776
O2W K6 2.891(6) .
O2W K5 3.073(7) .
O2W K2 3.141(6) .
O3W K5 2.815(6) .
O3W K2 2.845(6) .
O3W K6 2.941(6) .
O4W K4 2.722(6) .
O4W K1 2.968(6) .
O4W K3 3.142(6) .
O5W K3 2.835(6) .
O5W K4 2.894(6) .
O5W K1 2.922(6) .
O7W O1W 1.382(10) 3_776
K1 O12 2.727(5) .
K1 O5 2.751(6) .
K1 O1 2.756(6) .
K1 O3 2.786(5) .
K1 O2 2.847(6) .
K1 O4 2.859(6) .
K1 K3 4.019(2) .
K1 K4 4.197(2) .
K2 O6 2.728(7) .
K2 O9 2.782(7) .
K2 O10 2.818(7) .
K2 O7 2.834(6) .
K2 O8 2.841(6) .
K2 O30 3.368(6) .
K2 K5 3.795(3) .
K2 K6 4.115(3) .
K3 O15 2.696(5) .
K3 O12 2.843(5) .
K3 O14 2.875(6) .
K3 O13 2.874(5) .
K3 O11 2.984(6) .
K3 O302 3.093(5) 4_575
K3 O304 3.413(6) 4_575
K3 K4 3.893(2) .
K4 O300 2.630(5) 4_575
K4 O303 2.702(6) 4_575
K4 O301 2.760(5) 4_575
K4 O3 2.828(5) .
K4 O302 2.865(5) 4_575
K4 O304 3.281(6) 4_575
K5 O202 2.680(5) 4_585
K5 O8 2.759(6) .
K5 O201 2.779(6) 4_585
K5 O203 2.782(5) 4_585
K5 O204 2.883(5) 4_585
K5 O200 3.007(6) 4_585
K5 K6 4.342(2) .
K6 O27 2.700(6) .
K6 O28 2.798(5) .
K6 O26 2.806(6) .
K6 O204 2.809(5) 4_585
K6 O30 2.963(5) .
K6 O29 2.993(6) .
O200 C214 1.208(9) .
O200 K5 3.007(6) 4_586
N201 C212 1.368(9) .
N201 C213 1.442(9) .
N201 C86 1.477(9) .
N205 C221 1.387(10) .
N205 C222 1.447(9) .
N205 C203 1.455(9) .
N208 C210 1.365(10) .
N208 C211 1.436(9) .
N208 C92 1.457(9) .
N207 C210 1.366(10) .
N207 C208 1.457(9) .
N207 C209 1.471(10) .
N200 C212 1.366(9) .
N200 C211 1.439(9) .
N200 C87 1.476(9) .
N206 C221 1.358(10) .
N206 C208 1.454(9) .
N206 C204 1.465(9) .
N202 C214 1.369(10) .
N202 C111 1.445(9) .
N202 C213 1.447(9) .
N203 C202 1.373(10) .
N203 C105 1.439(10) .
N203 C107 1.447(9) .
N204 C202 1.367(10) .
N204 C201 1.436(11) .
N204 C222 1.460(10) .
C204 N51 1.481(9) .
C204 C205 1.535(10) .
C204 C203 1.561(10) .
C203 N52 1.441(9) .
C203 C207 1.539(10) .
C202 O201 1.219(10) .
C209 N48 1.455(10) .
C209 C122 1.548(10) .
C209 C92 1.575(11) .
C207 C206 1.528(10) .
C210 O203 1.233(9) .
C212 O204 1.232(9) .
C205 C220 1.547(11) .
C201 N55 1.453(10) .
C201 C105 1.550(11) .
C214 N57 1.372(10) .
C206 C220 1.538(11) .
O204 K6 2.809(5) 4_586
O204 K5 2.883(5) 4_586
O203 K5 2.782(5) 4_586
O202 C221 1.214(10) .
O202 K5 2.680(5) 4_586
O201 K5 2.779(6) 4_586
N303 C310 1.408(9) .
N303 C309 1.441(9) .
N303 C45 1.477(9) .
N321 C320 1.358(10) .
N321 C317 1.465(9) .
N321 C316 1.463(10) .
N305 C308 1.399(9) .
N305 C306 1.440(9) .
N305 C51 1.456(9) .
N304 C308 1.403(9) .
N304 C50 1.448(9) .
N304 C309 1.461(9) .
N302 C310 1.366(9) .
N302 C313 1.441(10) .
N302 C311 1.469(9) .
N320 C320 1.369(9) .
N320 C314 1.427(10) .
N320 C313 1.460(10) .
N315 C67 1.382(9) .
N315 C71 1.440(9) .
N315 C314 1.466(9) .
N306 C307 1.371(10) .
N306 C300 1.449(10) .
N306 C306 1.467(10) .
N301 C318 1.373(10) .
N301 C63 1.436(10) .
N301 C317 1.444(10) .
N307 C307 1.391(10) .
N307 C319 1.451(10) .
N307 C301 1.466(10) .
N300 C318 1.361(10) .
N300 C319 1.460(10) .
N300 C62 1.460(10) .
C314 C316 1.566(10) .
C318 O303 1.226(10) .
C308 O302 1.204(9) .
C316 N37 1.442(9) .
C310 O300 1.196(8) .
C300 N29 1.469(9) .
C300 C305 1.533(11) .
C300 C301 1.563(11) .
C312 C311 1.534(10) .
C312 C74 1.551(12) .
C311 N21 1.463(9) .
C311 C45 1.571(11) .
C301 N30 1.454(9) .
C301 C302 1.503(11) .
C307 O304 1.208(9) .
C305 C304 1.480(14) .
C302 C303 1.547(14) .
C304 C303 1.556(14) .
O301 C320 1.213(8) .
O301 K4 2.760(5) 4_576
O302 K4 2.865(5) 4_576
O302 K3 3.093(5) 4_576
O300 K4 2.630(5) 4_576
O303 K4 2.702(6) 4_576
O304 K4 3.281(6) 4_576
O304 K3 3.413(6) 4_576
C1 O1 1.216(10) .
C1 N2 1.378(11) .
C1 N1 1.383(12) .
C2 N1 1.470(11) .
C2 N3 1.482(11) .
C2 C31 1.508(12) .
C2 C3 1.571(14) .
C3 N2 1.461(10) .
C3 N4 1.473(11) .
C3 C34 1.559(13) .
C4 O6 1.214(10) .
C4 N4 1.358(11) .
C4 N3 1.361(11) .
C5 N5 1.436(11) .
C5 N2 1.437(12) .
C6 N7 1.444(11) .
C6 N4 1.439(11) .
C7 O2 1.252(10) .
C7 N5 1.359(11) .
C7 N6 1.371(11) .
C8 N7 1.479(11) .
C8 N5 1.496(11) .
C8 C35 1.522(13) .
C8 C9 1.582(13) .
C9 N8 1.431(11) .
C9 N6 1.493(10) .
C9 C38 1.549(11) .
C10 O7 1.212(10) .
C10 N7 1.380(11) .
C10 N8 1.383(11) .
C11 N6 1.433(10) .
C11 N9 1.449(10) .
C12 N8 1.431(11) .
C12 N11 1.448(10) .
C13 O3 1.208(8) .
C13 N10 1.351(9) .
C13 N9 1.384(9) .
C14 N11 1.442(10) .
C14 N9 1.478(10) .
C14 C39 1.550(12) .
C14 C15 1.575(11) .
C15 N12 1.458(9) .
C15 N10 1.475(9) .
C15 C42 1.513(11) .
C16 O8 1.251(10) .
C16 N12 1.355(10) .
C16 N11 1.380(11) .
C17 N10 1.431(10) .
C17 N13 1.452(9) .
C18 N15 1.423(10) .
C18 N12 1.456(10) .
C19 O4 1.202(9) .
C19 N14 1.372(10) .
C19 N13 1.373(10) .
C20 N15 1.456(10) .
C20 N13 1.468(9) .
C20 C21 1.579(12) .
C21 N16 1.463(11) .
C21 N14 1.477(11) .
C22 O9 1.240(10) .
C22 N15 1.356(11) .
C22 N16 1.362(12) .
C23 N17 1.456(12) .
C23 N14 1.466(11) .
C24 N19 1.450(12) .
C24 N16 1.454(11) .
C25 O5 1.222(11) .
C25 N17 1.378(12) .
C25 N18 1.382(12) .
C26 N17 1.425(11) .
C26 N19 1.442(12) .
C26 C27 1.543(14) .
C27 N20 1.444(11) .
C27 N18 1.484(12) .
C28 O10 1.247(11) .
C28 N20 1.364(12) .
C28 N19 1.399(12) .
C29 N1 1.413(12) .
C29 N18 1.455(12) .
C30 N20 1.443(12) .
C30 N3 1.447(12) .
C31 C32 1.559(14) .
C32 C33 1.497(16) .
C33 C34 1.532(14) .
C35 C36 1.491(14) .
C36 C37 1.583(16) .
C37 C38 1.486(13) .
C39 C40 1.495(13) .
C40 C41 1.547(15) .
C41 C42 1.506(12) .
C43 O11 1.211(9) .
C43 N22 1.358(10) .
C43 N21 1.374(9) .
C45 N22 1.481(9) .
C45 C76 1.536(10) .
C47 N25 1.437(9) .
C47 N22 1.447(9) .
C49 O12 1.225(9) .
C49 N26 1.379(9) .
C49 N25 1.380(10) .
C50 N25 1.489(9) .
C50 C77 1.521(11) .
C50 C51 1.557(10) .
C51 N26 1.456(10) .
C51 C80 1.528(11) .
C53 N29 1.424(9) .
C53 N26 1.434(9) .
C55 O13 1.210(9) .
C55 N30 1.368(10) .
C55 N29 1.371(10) .
C59 N30 1.446(10) .
C59 N33 1.454(10) .
C61 O14 1.225(9) .
C61 N34 1.368(10) .
C61 N33 1.373(10) .
C62 N33 1.446(10) .
C62 C63 1.594(11) .
C63 N34 1.435(10) .
C65 N37 1.438(9) .
C65 N34 1.458(9) .
C67 O15 1.221(9) .
C67 N37 1.361(9) .
C71 N21 1.447(10) .
C74 C75 1.551(14) .
C75 C76 1.564(12) .
C77 C78 1.522(11) .
C78 C79 1.545(12) .
C79 C80 1.522(13) .
C86 N43 1.429(9) .
C86 C115 1.541(10) .
C86 C87 1.557(10) .
C87 N44 1.458(10) .
C87 C118 1.523(11) .
C88 O26 1.226(10) .
C88 N43 1.365(9) .
C88 N44 1.400(10) .
C90 N44 1.439(9) .
C90 N47 1.476(9) .
C92 N47 1.447(10) .
C92 C119 1.535(11) .
C94 O27 1.210(9) .
C94 N48 1.348(10) .
C94 N47 1.375(10) .
C96 N48 1.449(10) .
C96 N51 1.464(9) .
C100 O28 1.212(9) .
C100 N51 1.382(10) .
C100 N52 1.394(10) .
C102 N52 1.436(9) .
C102 N55 1.440(9) .
C105 N56 1.446(10) .
C106 O29 1.223(10) .
C106 N55 1.376(11) .
C106 N56 1.389(10) .
C107 N57 1.455(10) .
C108 N59 1.436(10) .
C108 N56 1.455(10) .
C110 N57 1.461(9) .
C110 N59 1.470(9) .
C110 C111 1.565(10) .
C111 N60 1.440(9) .
C112 O30 1.217(9) .
C112 N60 1.348(10) .
C112 N59 1.370(10) .
C114 N43 1.450(9) .
C114 N60 1.471(9) .
C115 C116 1.534(11) .
C116 C117 1.524(12) .
C117 C118 1.542(12) .
C119 C120 1.563(12) .
C120 C121 1.552(13) .
C121 C122 1.495(13) .
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 -0.010 0.000 -0.010 1096 583 ' '
2 0.489 0.500 -0.011 1096 584 ' '
3 0.033 0.635 0.131 56 33 ' '
4 0.217 0.226 0.139 33 8 ' '
5 0.269 0.783 0.154 35 10 ' '
6 0.771 0.001 0.187 31 4 ' '
7 0.229 0.501 0.313 31 4 ' '
8 -0.033 0.135 0.369 55 31 ' '
9 0.731 0.283 0.346 35 10 ' '
10 0.783 0.726 0.361 33 9 ' '
11 0.033 0.865 0.631 56 24 ' '
12 0.217 0.274 0.639 33 11 ' '
13 0.269 0.717 0.654 35 10 ' '
14 0.771 0.499 0.687 31 5 ' '
15 0.229 0.999 0.813 31 5 ' '
16 -0.033 0.365 0.869 56 22 ' '
17 0.731 0.217 0.846 35 10 ' '
18 0.783 0.774 0.861 33 13 ' '
