#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:13:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180252 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/38/7113809.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_7113809
loop_
_publ_author_name
'Onions, Stuart T.'
'Frankin, Anthony M.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
'Matthews, Craig J.'
_publ_section_title
;
 Self-assembly of a unique hexadecanuclear [4 � (2 �
 2)]-Pb16� ?grid of grids? type structureElectronic supplementary
 information (ESI) available: synthesis of L. See
 http://www.rsc.org/suppdata/cc/b3/b308512k/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2864
_journal_paper_doi               10.1039/b308512k
_journal_year                    2003
_chemical_formula_sum            'C240 H244 F48 N96 O106 Pb16 S16'
_chemical_formula_weight         10907.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.14(3)
_cell_angle_beta                 93.11(3)
_cell_angle_gamma                98.53(3)
_cell_formula_units_Z            2
_cell_length_a                   15.689(3)
_cell_length_b                   31.782(6)
_cell_length_c                   37.709(8)
_cell_measurement_reflns_used    42949
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     17099(7)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.816
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1691
_diffrn_reflns_av_sigmaI/netI    0.2143
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            133702
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    8.066
_exptl_absorpt_correction_T_max  0.7385
_exptl_absorpt_correction_T_min  0.2376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             10405
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.254
_refine_diff_density_min         -2.539
_refine_diff_density_rms         0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2167
_refine_ls_number_reflns         57118
_refine_ls_number_restraints     3853
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.2378
_refine_ls_R_factor_gt           0.1256
_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)+(0.1359P)²+695.2895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2826
_refine_ls_wR_factor_ref         0.3519
_reflns_number_gt                27882
_reflns_number_total             57118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308512k.txt
_cod_data_source_block           s92
_cod_original_cell_volume        17100(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pb1 Pb 0.80257(9) 0.26302(4) 0.39267(4) 0.0415(3) Uani 1 1 d .
Pb2 Pb 0.82116(9) 0.33318(4) 0.51416(3) 0.0378(3) Uani 1 1 d .
Pb3 Pb 0.79048(9) 0.44107(4) 0.71493(4) 0.0427(4) Uani 1 1 d .
Pb4 Pb 0.76423(9) 0.50447(4) 0.83447(4) 0.0451(4) Uani 1 1 d .
Pb5 Pb 0.80045(8) 0.17310(4) 0.45746(3) 0.0301(3) Uani 1 1 d .
Pb6 Pb 0.81926(8) 0.24241(4) 0.57543(3) 0.0290(3) Uani 1 1 d .
Pb7 Pb 0.78140(8) 0.34789(4) 0.77252(3) 0.0361(3) Uani 1 1 d .
Pb8 Pb 0.73927(9) 0.41142(4) 0.89048(4) 0.0425(4) Uani 1 1 d .
Pb9 Pb 0.82649(8) 0.05940(4) 0.60311(3) 0.0297(3) Uani 1 1 d .
Pb10 Pb 0.80893(8) 0.12774(4) 0.72501(3) 0.0301(3) Uani 1 1 d .
Pb11 Pb 0.76509(8) 0.23614(4) 0.92426(3) 0.0355(3) Uani 1 1 d .
Pb12 Pb 0.70485(10) 0.29598(4) 1.03588(3) 0.0436(4) Uani 1 1 d .
Pb13 Pb 0.84223(8) -0.02542(4) 0.66539(3) 0.0308(3) Uani 1 1 d .
Pb14 Pb 0.81885(8) 0.03774(4) 0.78436(3) 0.0316(3) Uani 1 1 d .
Pb15 Pb 0.77037(9) 0.14563(4) 0.98392(3) 0.0408(4) Uani 1 1 d .
Pb16 Pb 0.70920(11) 0.20389(4) 1.09834(3) 0.0521(4) Uani 1 1 d .
C1 C 0.8103(16) 0.2120(8) 0.2887(6) 0.050(9) Uiso 1 1 d D
H1 H 0.7494 0.2069 0.2896 0.059 Uiso 1 1 calc R
C2 C 0.8433(19) 0.1883(9) 0.2543(7) 0.069(12) Uiso 1 1 d D
H2 H 0.8052 0.1678 0.2321 0.083 Uiso 1 1 calc R
C3 C 0.9268(19) 0.1950(9) 0.2532(7) 0.065(11) Uiso 1 1 d D
H3 H 0.9500 0.1793 0.2300 0.078 Uiso 1 1 calc R
C4 C 0.9806(16) 0.2240(9) 0.2848(6) 0.045(9) Uiso 1 1 d D
H4 H 1.0416 0.2284 0.2840 0.055 Uiso 1 1 calc R
C5 C 0.9469(14) 0.2475(9) 0.3187(6) 0.052(9) Uiso 1 1 d D
C6 C 1.0058(15) 0.2794(9) 0.3535(6) 0.055(10) Uiso 1 1 d D
C7 C 1.0935(15) 0.2929(9) 0.3544(7) 0.060(10) Uiso 1 1 d D
H7 H 1.1201 0.2830 0.3313 0.072 Uiso 1 1 calc R
C8 C 1.1415(17) 0.3204(10) 0.3882(7) 0.079(13) Uiso 1 1 d D
H8 H 1.2025 0.3288 0.3889 0.095 Uiso 1 1 calc R
C9 C 1.1034(16) 0.3364(10) 0.4217(7) 0.065(11) Uiso 1 1 d D
H9 H 1.1362 0.3577 0.4452 0.078 Uiso 1 1 calc R
C10 C 1.0166(15) 0.3206(10) 0.4200(5) 0.054(10) Uiso 1 1 d D
C11 C 0.9708(13) 0.3351(8) 0.4552(5) 0.031(7) Uiso 1 1 d D
C12 C 1.0183(14) 0.3939(11) 0.5521(5) 0.054(10) Uiso 1 1 d D
C13 C 0.9720(13) 0.4073(8) 0.5870(5) 0.037(8) Uiso 1 1 d D
C14 C 1.0151(15) 0.4336(8) 0.6241(5) 0.043(8) Uiso 1 1 d D
H14 H 1.0761 0.4441 0.6285 0.051 Uiso 1 1 calc R
C15 C 0.9641(15) 0.4436(9) 0.6539(5) 0.064(11) Uiso 1 1 d D
C16 C 0.8465(14) 0.4038(8) 0.6119(5) 0.034(7) Uiso 1 1 d D
H16 H 0.7861 0.3916 0.6077 0.041 Uiso 1 1 calc R
C17 C 1.0014(17) 0.4750(12) 0.6940(6) 0.082(13) Uiso 1 1 d D
C18 C 0.9396(14) 0.5143(11) 0.7841(5) 0.055(10) Uiso 1 1 d D
C19 C 0.9780(13) 0.5424(8) 0.8256(5) 0.035(7) Uiso 1 1 d D
C20 C 1.0657(13) 0.5542(7) 0.8360(6) 0.037(8) Uiso 1 1 d D
H20 H 1.1045 0.5462 0.8171 0.044 Uiso 1 1 calc R
C21 C 1.0975(15) 0.5784(8) 0.8751(6) 0.044(8) Uiso 1 1 d D
H21 H 1.1581 0.5862 0.8835 0.053 Uiso 1 1 calc R
C22 C 1.0385(14) 0.5903(10) 0.9009(7) 0.057(10) Uiso 1 1 d D
H22 H 1.0585 0.6082 0.9274 0.068 Uiso 1 1 calc R
C23 C 0.9501(13) 0.5767(10) 0.8890(5) 0.052(9) Uiso 1 1 d D
C24 C 0.8832(13) 0.5871(8) 0.9153(6) 0.046(9) Uiso 1 1 d D
C25 C 0.8995(16) 0.6195(8) 0.9541(6) 0.047(9) Uiso 1 1 d D
H25 H 0.9570 0.6357 0.9644 0.057 Uiso 1 1 calc R
C26 C 0.8350(17) 0.6277(9) 0.9766(7) 0.060(10) Uiso 1 1 d D
H26 H 0.8468 0.6491 1.0027 0.072 Uiso 1 1 calc R
C27 C 0.7538(18) 0.6051(10) 0.9615(7) 0.066(11) Uiso 1 1 d D
H27 H 0.7075 0.6109 0.9769 0.079 Uiso 1 1 calc R
C28 C 0.7371(15) 0.5731(9) 0.9234(7) 0.050(9) Uiso 1 1 d D
H28 H 0.6794 0.5577 0.9126 0.060 Uiso 1 1 calc R
N1 N 0.8623(13) 0.2414(8) 0.3203(5) 0.049(7) Uiso 1 1 d D
N2 N 0.9667(13) 0.2929(7) 0.3864(5) 0.044(7) Uiso 1 1 d D
N3 N 1.0188(13) 0.3593(8) 0.4884(5) 0.047(7) Uiso 1 1 d D
N4 N 0.9712(13) 0.3698(7) 0.5197(4) 0.038(6) Uiso 1 1 d D
N5 N 1.1047(13) 0.4083(8) 0.5564(7) 0.049(7) Uiso 1 1 d D
H5A H 1.1332 0.4013 0.5361 0.059 Uiso 1 1 calc R
H5B H 1.1328 0.4248 0.5796 0.059 Uiso 1 1 calc R
N6 N 0.8870(12) 0.3925(7) 0.5810(5) 0.043(7) Uiso 1 1 d D
N7 N 0.8792(13) 0.4304(7) 0.6486(5) 0.042(7) Uiso 1 1 d D
N8 N 1.0880(17) 0.4820(17) 0.7012(11) 0.20(3) Uiso 1 1 d D
H8A H 1.1128 0.4906 0.7250 0.235 Uiso 1 1 calc R
H8B H 1.1202 0.4782 0.6822 0.235 Uiso 1 1 calc R
N9 N 0.9511(13) 0.4803(7) 0.7212(4) 0.032(6) Uiso 1 1 d D
N10 N 0.9934(14) 0.5077(9) 0.7584(5) 0.054(8) Uiso 1 1 d D
N11 N 0.9213(12) 0.5517(7) 0.8509(5) 0.042(7) Uiso 1 1 d D
N12 N 0.8021(12) 0.5643(7) 0.9023(5) 0.041(7) Uiso 1 1 d D
O1 O 0.8884(11) 0.3187(7) 0.4513(4) 0.047(6) Uiso 1 1 d D
O2 O 0.8578(11) 0.4980(7) 0.7778(4) 0.051(6) Uiso 1 1 d D
C31 C 0.7738(15) 0.1360(10) 0.3524(6) 0.048(9) Uiso 1 1 d D
H31 H 0.7154 0.1296 0.3571 0.057 Uiso 1 1 calc R
C32 C 0.7952(17) 0.1183(10) 0.3146(7) 0.051(9) Uiso 1 1 d D
H32 H 0.7519 0.1023 0.2932 0.061 Uiso 1 1 calc R
C33 C 0.8773(17) 0.1249(10) 0.3102(7) 0.052(9) Uiso 1 1 d D
H33 H 0.8940 0.1111 0.2851 0.063 Uiso 1 1 calc R
C34 C 0.9394(16) 0.1506(10) 0.3397(6) 0.048(9) Uiso 1 1 d D
H34 H 0.9982 0.1562 0.3351 0.057 Uiso 1 1 calc R
C35 C 0.9167(13) 0.1688(9) 0.3769(5) 0.034(7) Uiso 1 1 d D
C36 C 0.9804(13) 0.1977(9) 0.4110(5) 0.038(8) Uiso 1 1 d D
C37 C 1.0675(13) 0.2098(8) 0.4098(6) 0.029(7) Uiso 1 1 d D
H37 H 1.0910 0.1993 0.3860 0.034 Uiso 1 1 calc R
C38 C 1.1197(15) 0.2368(10) 0.4427(6) 0.046(9) Uiso 1 1 d D
H38 H 1.1806 0.2429 0.4421 0.056 Uiso 1 1 calc R
C39 C 1.0863(14) 0.2556(9) 0.4772(7) 0.044(8) Uiso 1 1 d D
H39 H 1.1219 0.2777 0.4996 0.053 Uiso 1 1 calc R
C40 C 1.0000(13) 0.2413(8) 0.4780(5) 0.024(6) Uiso 1 1 d D
C41 C 0.9580(14) 0.2538(9) 0.5142(5) 0.040(8) Uiso 1 1 d D
C42 C 1.0062(13) 0.3156(9) 0.6108(5) 0.033(7) Uiso 1 1 d D
C43 C 0.9597(13) 0.3269(8) 0.6454(5) 0.024(6) Uiso 1 1 d D
C44 C 1.0009(14) 0.3562(9) 0.6824(5) 0.038(8) Uiso 1 1 d D
H44 H 1.0608 0.3695 0.6869 0.046 Uiso 1 1 calc R
C45 C 0.9481(14) 0.3643(9) 0.7118(5) 0.036(8) Uiso 1 1 d D
C46 C 0.8342(15) 0.3157(9) 0.6701(5) 0.042(8) Uiso 1 1 d D
H46 H 0.7778 0.2979 0.6665 0.050 Uiso 1 1 calc R
C47 C 0.9796(14) 0.3962(9) 0.7522(5) 0.037(8) Uiso 1 1 d D
C48 C 0.9076(13) 0.4309(8) 0.8406(5) 0.028(7) Uiso 1 1 d D
C49 C 0.9436(13) 0.4606(9) 0.8822(5) 0.041(8) Uiso 1 1 d D
C50 C 1.0298(13) 0.4790(8) 0.8927(6) 0.029(7) Uiso 1 1 d D
H50 H 1.0693 0.4749 0.8740 0.035 Uiso 1 1 calc R
C51 C 1.0583(14) 0.5042(8) 0.9322(6) 0.029(7) Uiso 1 1 d D
H51 H 1.1184 0.5138 0.9415 0.035 Uiso 1 1 calc R
C52 C 0.9962(13) 0.5144(9) 0.9564(6) 0.039(8) Uiso 1 1 d D
H52 H 1.0135 0.5332 0.9829 0.047 Uiso 1 1 calc R
C53 C 0.9087(12) 0.4983(8) 0.9436(5) 0.028(7) Uiso 1 1 d D
C54 C 0.8407(13) 0.5050(8) 0.9694(6) 0.034(7) Uiso 1 1 d D
C55 C 0.8488(16) 0.5417(8) 1.0061(6) 0.042(8) Uiso 1 1 d D
H55 H 0.9034 0.5616 1.0166 0.050 Uiso 1 1 calc R
C56 C 0.7805(16) 0.5488(9) 1.0261(7) 0.040(8) Uiso 1 1 d D
H56 H 0.7868 0.5740 1.0504 0.048 Uiso 1 1 calc R
C57 C 0.7035(18) 0.5206(11) 1.0120(8) 0.081(13) Uiso 1 1 d D
H57 H 0.6554 0.5247 1.0264 0.097 Uiso 1 1 calc R
C58 C 0.6956(15) 0.4850(10) 0.9757(7) 0.052(9) Uiso 1 1 d D
H58 H 0.6425 0.4636 0.9658 0.063 Uiso 1 1 calc R
N31 N 0.8342(12) 0.1615(7) 0.3819(5) 0.036(6) Uiso 1 1 d D
N32 N 0.9468(11) 0.2124(7) 0.4454(4) 0.028(6) Uiso 1 1 d D
N33 N 1.0062(12) 0.2832(7) 0.5462(4) 0.032(6) Uiso 1 1 d D
N34 N 0.9608(12) 0.2923(7) 0.5782(4) 0.032(6) Uiso 1 1 d D
N35 N 1.0911(13) 0.3335(8) 0.6139(7) 0.048(7) Uiso 1 1 d D
H35A H 1.1171 0.3293 0.5931 0.057 Uiso 1 1 calc R
H35B H 1.1205 0.3494 0.6369 0.057 Uiso 1 1 calc R
N36 N 0.8768(12) 0.3078(7) 0.6397(5) 0.032(6) Uiso 1 1 d D
N37 N 0.8646(12) 0.3471(7) 0.7057(5) 0.038(6) Uiso 1 1 d D
N38 N 1.0632(13) 0.4166(8) 0.7609(7) 0.043(7) Uiso 1 1 d D
H38A H 1.0835 0.4353 0.7848 0.052 Uiso 1 1 calc R
H38B H 1.0978 0.4114 0.7427 0.052 Uiso 1 1 calc R
N39 N 0.9249(11) 0.4024(6) 0.7776(4) 0.022(5) Uiso 1 1 d D
N40 N 0.9615(12) 0.4299(7) 0.8155(4) 0.035(6) Uiso 1 1 d D
N41 N 0.8833(11) 0.4707(7) 0.9058(4) 0.032(6) Uiso 1 1 d D
N42 N 0.7608(12) 0.4808(7) 0.9550(5) 0.042(7) Uiso 1 1 d D
O31 O 0.8753(10) 0.2376(6) 0.5116(4) 0.034(5) Uiso 1 1 d D
O32 O 0.8270(11) 0.4116(6) 0.8330(4) 0.044(6) Uiso 1 1 d D
C61 C 0.827(2) -0.0267(10) 0.5144(8) 0.037(8) Uiso 1 1 d .
H61 H 0.7693 -0.0219 0.5123 0.044 Uiso 1 1 calc R
C62 C 0.857(2) -0.0610(10) 0.4846(8) 0.032(7) Uiso 1 1 d .
H62 H 0.8180 -0.0818 0.4628 0.038 Uiso 1 1 calc R
C63 C 0.942(2) -0.0645(11) 0.4867(9) 0.046(9) Uiso 1 1 d .
H63 H 0.9648 -0.0840 0.4649 0.055 Uiso 1 1 calc R
C64 C 0.994(2) -0.0405(10) 0.5197(8) 0.039(8) Uiso 1 1 d .
H64 H 1.0509 -0.0461 0.5227 0.047 Uiso 1 1 calc R
C65 C 0.963(2) -0.0067(10) 0.5502(9) 0.038(8) Uiso 1 1 d .
C66 C 1.0240(19) 0.0187(9) 0.5859(8) 0.028(7) Uiso 1 1 d .
C67 C 1.1094(19) 0.0270(9) 0.5907(8) 0.031(7) Uiso 1 1 d .
H67 H 1.1408 0.0134 0.5697 0.038 Uiso 1 1 calc R
C68 C 1.155(2) 0.0566(11) 0.6279(9) 0.049(9) Uiso 1 1 d .
H68 H 1.2162 0.0633 0.6312 0.059 Uiso 1 1 calc R
C69 C 1.112(2) 0.0750(10) 0.6579(9) 0.036(8) Uiso 1 1 d .
H69 H 1.1428 0.0935 0.6825 0.044 Uiso 1 1 calc R
C70 C 1.020(2) 0.0671(10) 0.6533(8) 0.033(7) Uiso 1 1 d .
C71 C 0.9685(18) 0.0830(8) 0.6822(7) 0.021(6) Uiso 1 1 d .
C72 C 1.001(2) 0.1387(10) 0.7800(8) 0.036(8) Uiso 1 1 d .
C73 C 0.9497(17) 0.1563(8) 0.8141(7) 0.016(6) Uiso 1 1 d .
C74 C 0.994(2) 0.1823(9) 0.8525(8) 0.034(7) Uiso 1 1 d .
H74 H 1.0558 0.1885 0.8581 0.041 Uiso 1 1 calc R
C75 C 0.9376(19) 0.1978(9) 0.8810(8) 0.030(7) Uiso 1 1 d .
C76 C 0.818(2) 0.1680(9) 0.8360(8) 0.028(7) Uiso 1 1 d .
H76 H 0.7572 0.1645 0.8310 0.033 Uiso 1 1 calc R
C77 C 0.972(2) 0.2220(11) 0.9232(9) 0.044(8) Uiso 1 1 d .
C78 C 0.890(2) 0.2571(10) 1.0053(8) 0.035(7) Uiso 1 1 d .
C79 C 0.9137(18) 0.2820(9) 1.0503(7) 0.023(6) Uiso 1 1 d .
C80 C 1.001(2) 0.2857(10) 1.0620(8) 0.037(8) Uiso 1 1 d .
H80 H 1.0426 0.2756 1.0447 0.044 Uiso 1 1 calc R
C81 C 1.022(2) 0.3059(11) 1.1022(9) 0.047(9) Uiso 1 1 d .
H81 H 1.0802 0.3109 1.1133 0.056 Uiso 1 1 calc R
C82 C 0.953(2) 0.3194(11) 1.1275(10) 0.045(9) Uiso 1 1 d .
H82 H 0.9646 0.3317 1.1548 0.054 Uiso 1 1 calc R
C83 C 0.8692(19) 0.3131(9) 1.1088(8) 0.027(7) Uiso 1 1 d .
C84 C 0.8063(18) 0.3229(9) 1.1332(7) 0.024(6) Uiso 1 1 d .
C85 C 0.811(2) 0.3442(10) 1.1729(9) 0.040(8) Uiso 1 1 d .
H85 H 0.8658 0.3501 1.1872 0.048 Uiso 1 1 calc R
C86 C 0.746(2) 0.3575(11) 1.1930(10) 0.050(9) Uiso 1 1 d .
H86 H 0.7543 0.3717 1.2203 0.060 Uiso 1 1 calc R
C87 C 0.667(2) 0.3500(11) 1.1732(9) 0.047(9) Uiso 1 1 d .
H87 H 0.6186 0.3578 1.1867 0.057 Uiso 1 1 calc R
C88 C 0.657(3) 0.3309(13) 1.1332(11) 0.071(12) Uiso 1 1 d .
H88 H 0.6017 0.3276 1.1197 0.085 Uiso 1 1 calc R
N61 N 0.8826(16) -0.0012(8) 0.5457(7) 0.035(6) Uiso 1 1 d .
N62 N 0.9772(17) 0.0410(8) 0.6164(7) 0.040(7) Uiso 1 1 d .
N63 N 1.0091(16) 0.0996(8) 0.7193(7) 0.032(6) Uiso 1 1 d .
N64 N 0.9564(16) 0.1167(8) 0.7470(7) 0.033(6) Uiso 1 1 d .
N65 N 1.0855(17) 0.1443(8) 0.7879(7) 0.044(7) Uiso 1 1 d .
H65A H 1.1172 0.1322 0.7694 0.053 Uiso 1 1 calc R
H65B H 1.1104 0.1602 0.8117 0.053 Uiso 1 1 calc R
N66 N 0.8618(15) 0.1485(7) 0.8050(6) 0.025(5) Uiso 1 1 d .
N67 N 0.8529(15) 0.1908(7) 0.8712(6) 0.028(6) Uiso 1 1 d .
N68 N 1.0591(17) 0.2324(8) 0.9321(7) 0.042(7) Uiso 1 1 d .
H68A H 1.0820 0.2443 0.9564 0.051 Uiso 1 1 calc R
H68B H 1.0929 0.2273 0.9136 0.051 Uiso 1 1 calc R
N69 N 0.9109(17) 0.2258(8) 0.9437(7) 0.036(6) Uiso 1 1 d .
N70 N 0.9445(16) 0.2460(8) 0.9829(7) 0.032(6) Uiso 1 1 d .
N71 N 0.8502(16) 0.2907(8) 1.0706(7) 0.033(6) Uiso 1 1 d .
N72 N 0.7210(18) 0.3171(9) 1.1132(7) 0.047(7) Uiso 1 1 d .
O61 O 0.8852(13) 0.0815(6) 0.6744(5) 0.033(5) Uiso 1 1 d .
O62 O 0.8036(14) 0.2500(7) 0.9946(6) 0.040(5) Uiso 1 1 d .
C91 C 0.8621(19) -0.1043(8) 0.5755(7) 0.023(6) Uiso 1 1 d .
H91 H 0.8012 -0.1055 0.5747 0.028 Uiso 1 1 calc R
C92 C 0.895(2) -0.1313(11) 0.5417(10) 0.048(9) Uiso 1 1 d .
H92 H 0.8571 -0.1510 0.5191 0.058 Uiso 1 1 calc R
C93 C 0.982(2) -0.1278(10) 0.5429(9) 0.040(8) Uiso 1 1 d .
H93 H 1.0076 -0.1453 0.5209 0.048 Uiso 1 1 calc R
C94 C 1.035(2) -0.0978(9) 0.5771(8) 0.029(7) Uiso 1 1 d .
H94 H 1.0967 -0.0929 0.5784 0.035 Uiso 1 1 calc R
C95 C 0.994(2) -0.0756(10) 0.6091(8) 0.033(7) Uiso 1 1 d .
C96 C 1.0487(18) -0.0446(9) 0.6482(7) 0.024(6) Uiso 1 1 d .
C97 C 1.137(2) -0.0362(11) 0.6529(9) 0.045(9) Uiso 1 1 d .
H97 H 1.1675 -0.0488 0.6314 0.054 Uiso 1 1 calc R
C98 C 1.183(2) -0.0094(11) 0.6891(9) 0.045(9) Uiso 1 1 d .
H98 H 1.2444 -0.0032 0.6927 0.055 Uiso 1 1 calc R
C99 C 1.135(2) 0.0079(10) 0.7195(9) 0.040(8) Uiso 1 1 d .
H99 H 1.1639 0.0285 0.7441 0.048 Uiso 1 1 calc R
C100 C 1.0477(18) -0.0051(9) 0.7135(7) 0.025(6) Uiso 1 1 d .
C101 C 0.994(2) 0.0133(9) 0.7443(8) 0.030(7) Uiso 1 1 d .
C102 C 1.025(2) 0.0733(10) 0.8418(8) 0.033(7) Uiso 1 1 d .
C103 C 0.969(2) 0.0866(12) 0.8732(10) 0.051(9) Uiso 1 1 d .
C104 C 1.007(2) 0.1095(10) 0.9125(8) 0.035(7) Uiso 1 1 d .
H104 H 1.0682 0.1164 0.9184 0.042 Uiso 1 1 calc R
C105 C 0.957(2) 0.1211(11) 0.9403(9) 0.045(9) Uiso 1 1 d .
C106 C 0.8353(19) 0.0900(8) 0.8933(7) 0.023(6) Uiso 1 1 d .
H106 H 0.7741 0.0831 0.8867 0.027 Uiso 1 1 calc R
C107 C 0.980(2) 0.1457(9) 0.9853(8) 0.030(7) Uiso 1 1 d .
C108 C 0.894(2) 0.1817(11) 1.0676(9) 0.041(8) Uiso 1 1 d .
C109 C 0.928(2) 0.2024(9) 1.1106(8) 0.031(7) Uiso 1 1 d .
C110 C 1.018(2) 0.2109(12) 1.1224(10) 0.055(10) Uiso 1 1 d .
H110 H 1.0605 0.2010 1.1055 0.066 Uiso 1 1 calc R
C111 C 1.038(3) 0.2364(12) 1.1631(10) 0.059(10) Uiso 1 1 d .
H111 H 1.0970 0.2464 1.1740 0.070 Uiso 1 1 calc R
C112 C 0.977(3) 0.2465(12) 1.1859(11) 0.064(11) Uiso 1 1 d .
H112 H 0.9931 0.2586 1.2130 0.077 Uiso 1 1 calc R
C113 C 0.891(2) 0.2402(11) 1.1722(10) 0.050(9) Uiso 1 1 d .
C114 C 0.817(2) 0.2520(12) 1.1940(10) 0.051(9) Uiso 1 1 d .
C115 C 0.833(3) 0.2839(13) 1.2325(11) 0.063(11) Uiso 1 1 d .
H115 H 0.8905 0.2995 1.2436 0.075 Uiso 1 1 calc R
C116 C 0.771(3) 0.2918(14) 1.2524(12) 0.074(12) Uiso 1 1 d .
H116 H 0.7829 0.3145 1.2780 0.089 Uiso 1 1 calc R
C117 C 0.690(3) 0.2706(12) 1.2397(10) 0.056(10) Uiso 1 1 d .
H117 H 0.6445 0.2765 1.2554 0.068 Uiso 1 1 calc R
C118 C 0.676(3) 0.2365(13) 1.1990(11) 0.067(11) Uiso 1 1 d .
H118 H 0.6181 0.2209 1.1881 0.081 Uiso 1 1 calc R
N91 N 0.9106(15) -0.0780(7) 0.6076(6) 0.025(5) Uiso 1 1 d .
N92 N 1.0040(14) -0.0302(7) 0.6772(6) 0.020(5) Uiso 1 1 d .
N93 N 1.0380(16) 0.0328(8) 0.7789(7) 0.037(6) Uiso 1 1 d .
N94 N 0.9805(16) 0.0474(8) 0.8079(7) 0.036(6) Uiso 1 1 d .
N95 N 1.112(2) 0.0864(10) 0.8479(9) 0.069(9) Uiso 1 1 d .
H95A H 1.1429 0.0775 0.8286 0.083 Uiso 1 1 calc R
H95B H 1.1377 0.1037 0.8713 0.083 Uiso 1 1 calc R
N96 N 0.8861(17) 0.0772(8) 0.8646(7) 0.034(6) Uiso 1 1 d .
N97 N 0.8671(16) 0.1119(8) 0.9305(6) 0.031(6) Uiso 1 1 d .
N98 N 1.0655(19) 0.1563(9) 0.9937(8) 0.058(8) Uiso 1 1 d .
H98A H 1.0888 0.1704 1.0179 0.069 Uiso 1 1 calc R
H98B H 1.0991 0.1494 0.9751 0.069 Uiso 1 1 calc R
N99 N 0.9217(18) 0.1525(9) 1.0072(8) 0.047(7) Uiso 1 1 d .
N100 N 0.9567(17) 0.1696(8) 1.0456(7) 0.038(6) Uiso 1 1 d .
N101 N 0.8656(16) 0.2163(8) 1.1323(7) 0.036(6) Uiso 1 1 d .
N102 N 0.738(2) 0.2273(9) 1.1778(8) 0.054(8) Uiso 1 1 d .
O91 O 0.9108(15) 0.0043(7) 0.7362(6) 0.047(6) Uiso 1 1 d .
O92 O 0.8141(15) 0.1726(7) 1.0564(6) 0.049(6) Uiso 1 1 d .
C121 C 0.8155(17) 0.3532(9) 0.3691(8) 0.049(9) Uiso 1 1 d D
H121 H 0.8664 0.3418 0.3604 0.059 Uiso 1 1 calc R
C122 C 0.794(2) 0.3906(12) 0.3616(11) 0.083(13) Uiso 1 1 d D
H122 H 0.8272 0.4034 0.3466 0.100 Uiso 1 1 calc R
C123 C 0.726(2) 0.4072(11) 0.3756(10) 0.069(12) Uiso 1 1 d D
H123 H 0.7127 0.4335 0.3719 0.083 Uiso 1 1 calc R
C124 C 0.6755(19) 0.3882(9) 0.3955(9) 0.053(10) Uiso 1 1 d D
H124 H 0.6262 0.4006 0.4054 0.064 Uiso 1 1 calc R
C125 C 0.6970(16) 0.3500(9) 0.4011(8) 0.043(8) Uiso 1 1 d D
C126 C 0.6401(15) 0.3262(9) 0.4204(8) 0.046(9) Uiso 1 1 d D
C127 C 0.5578(15) 0.3338(9) 0.4278(8) 0.043(8) Uiso 1 1 d D
H127 H 0.5332 0.3551 0.4202 0.052 Uiso 1 1 calc R
C128 C 0.5128(17) 0.3102(10) 0.4460(9) 0.054(10) Uiso 1 1 d D
H128 H 0.4558 0.3153 0.4513 0.065 Uiso 1 1 calc R
C129 C 0.5466(16) 0.2790(10) 0.4573(9) 0.058(10) Uiso 1 1 d D
H129 H 0.5147 0.2632 0.4706 0.070 Uiso 1 1 calc R
C130 C 0.6281(15) 0.2715(9) 0.4484(8) 0.042(8) Uiso 1 1 d D
C131 C 0.6713(16) 0.2396(9) 0.4606(8) 0.044(8) Uiso 1 1 d D
C132 C 0.6277(13) 0.1693(7) 0.5077(7) 0.025(6) Uiso 1 1 d D
C133 C 0.6702(12) 0.1374(7) 0.5198(7) 0.020(6) Uiso 1 1 d D
C134 C 0.6216(14) 0.1060(8) 0.5324(8) 0.039(8) Uiso 1 1 d D
H134 H 0.5616 0.1053 0.5350 0.047 Uiso 1 1 calc R
C135 C 0.6670(14) 0.0764(8) 0.5409(9) 0.043(8) Uiso 1 1 d D
C136 C 0.7901(14) 0.1090(7) 0.5262(7) 0.028(7) Uiso 1 1 d D
H136 H 0.8508 0.1107 0.5252 0.033 Uiso 1 1 calc R
C137 C 0.6243(13) 0.0382(8) 0.5514(8) 0.031(7) Uiso 1 1 d D
C138 C 0.6876(14) -0.0307(8) 0.5949(7) 0.035(7) Uiso 1 1 d D
C139 C 0.6501(14) -0.0716(8) 0.6039(8) 0.041(8) Uiso 1 1 d D
C140 C 0.5689(15) -0.0963(8) 0.5880(8) 0.043(8) Uiso 1 1 d D
H140 H 0.5316 -0.0860 0.5736 0.052 Uiso 1 1 calc R
C141 C 0.5420(16) -0.1374(8) 0.5935(8) 0.045(9) Uiso 1 1 d D
H141 H 0.4863 -0.1558 0.5826 0.054 Uiso 1 1 calc R
C142 C 0.5983(15) -0.1502(8) 0.6150(8) 0.043(8) Uiso 1 1 d D
H142 H 0.5829 -0.1786 0.6179 0.052 Uiso 1 1 calc R
C143 C 0.6776(14) -0.1217(7) 0.6324(8) 0.038(8) Uiso 1 1 d D
C144 C 0.7407(14) -0.1323(7) 0.6566(7) 0.030(7) Uiso 1 1 d D
C145 C 0.7317(17) -0.1758(7) 0.6596(8) 0.043(8) Uiso 1 1 d D
H145 H 0.6847 -0.1998 0.6450 0.052 Uiso 1 1 calc R
C146 C 0.7903(16) -0.1830(8) 0.6833(8) 0.038(8) Uiso 1 1 d D
H146 H 0.7823 -0.2116 0.6864 0.045 Uiso 1 1 calc R
C147 C 0.8597(17) -0.1502(8) 0.7026(8) 0.042(8) Uiso 1 1 d D
H147 H 0.9020 -0.1561 0.7183 0.050 Uiso 1 1 calc R
C148 C 0.8690(16) -0.1075(8) 0.6992(7) 0.039(8) Uiso 1 1 d D
H148 H 0.9162 -0.0835 0.7136 0.047 Uiso 1 1 calc R
N121 N 0.7663(14) 0.3335(7) 0.3883(7) 0.043(7) Uiso 1 1 d D
N122 N 0.6752(13) 0.2949(7) 0.4306(6) 0.040(7) Uiso 1 1 d D
N123 N 0.6325(12) 0.2238(6) 0.4841(5) 0.020(5) Uiso 1 1 d D
N124 N 0.6769(12) 0.1956(7) 0.4953(6) 0.034(6) Uiso 1 1 d D
N125 N 0.5425(12) 0.1696(8) 0.5098(6) 0.040(7) Uiso 1 1 d D
H12A H 0.5176 0.1885 0.5024 0.048 Uiso 1 1 calc R
H12B H 0.5116 0.1510 0.5185 0.048 Uiso 1 1 calc R
N126 N 0.7539(12) 0.1384(7) 0.5158(7) 0.043(7) Uiso 1 1 d D
N127 N 0.7499(12) 0.0771(6) 0.5380(6) 0.030(6) Uiso 1 1 d D
N128 N 0.5376(13) 0.0280(9) 0.5462(8) 0.059(8) Uiso 1 1 d D
H12C H 0.5103 0.0070 0.5537 0.071 Uiso 1 1 calc R
H12D H 0.5077 0.0422 0.5353 0.071 Uiso 1 1 calc R
N129 N 0.6729(13) 0.0188(7) 0.5673(7) 0.043(7) Uiso 1 1 d D
N130 N 0.6336(12) -0.0192(6) 0.5744(6) 0.032(6) Uiso 1 1 d D
N131 N 0.7045(12) -0.0828(6) 0.6254(6) 0.026(5) Uiso 1 1 d D
N132 N 0.8110(13) -0.1008(7) 0.6757(6) 0.043(7) Uiso 1 1 d D
O121 O 0.7386(11) 0.2266(6) 0.4442(5) 0.033(5) Uiso 1 1 d D
O122 O 0.7642(11) -0.0081(6) 0.6113(5) 0.036(5) Uiso 1 1 d D
C151 C 0.8379(15) 0.4236(8) 0.4893(8) 0.039(8) Uiso 1 1 d D
H151 H 0.8933 0.4151 0.4854 0.047 Uiso 1 1 calc R
C152 C 0.8194(17) 0.4610(9) 0.4807(8) 0.042(8) Uiso 1 1 d D
H152 H 0.8608 0.4771 0.4706 0.050 Uiso 1 1 calc R
C153 C 0.7441(17) 0.4730(9) 0.4870(9) 0.048(9) Uiso 1 1 d D
H153 H 0.7300 0.4980 0.4813 0.057 Uiso 1 1 calc R
C154 C 0.6858(18) 0.4501(9) 0.5016(9) 0.057(10) Uiso 1 1 d D
H154 H 0.6308 0.4589 0.5058 0.068 Uiso 1 1 calc R
C155 C 0.7061(15) 0.4137(8) 0.5105(8) 0.040(8) Uiso 1 1 d D
C156 C 0.6455(13) 0.3904(8) 0.5289(7) 0.028(7) Uiso 1 1 d D
C157 C 0.5589(14) 0.3935(10) 0.5296(8) 0.047(9) Uiso 1 1 d D
H157 H 0.5355 0.4129 0.5192 0.057 Uiso 1 1 calc R
C158 C 0.5079(16) 0.3690(9) 0.5453(9) 0.049(9) Uiso 1 1 d D
H158 H 0.4495 0.3732 0.5479 0.058 Uiso 1 1 calc R
C159 C 0.5389(16) 0.3378(11) 0.5575(10) 0.069(12) Uiso 1 1 d D
H159 H 0.5023 0.3196 0.5675 0.083 Uiso 1 1 calc R
C160 C 0.6244(15) 0.3340(9) 0.5547(9) 0.050(9) Uiso 1 1 d D
C161 C 0.6637(14) 0.3034(8) 0.5702(8) 0.034(7) Uiso 1 1 d D
C162 C 0.6117(13) 0.2243(8) 0.6101(8) 0.037(8) Uiso 1 1 d D
C163 C 0.6589(14) 0.1954(9) 0.6245(9) 0.049(9) Uiso 1 1 d D
C164 C 0.6146(14) 0.1599(7) 0.6339(7) 0.027(7) Uiso 1 1 d D
H164 H 0.5532 0.1514 0.6293 0.033 Uiso 1 1 calc R
C165 C 0.6652(13) 0.1382(7) 0.6500(7) 0.028(7) Uiso 1 1 d D
C166 C 0.7857(15) 0.1861(8) 0.6489(8) 0.045(9) Uiso 1 1 d D
H166 H 0.8465 0.1967 0.6559 0.054 Uiso 1 1 calc R
C167 C 0.6274(13) 0.0976(7) 0.6583(7) 0.026(6) Uiso 1 1 d D
C168 C 0.6827(14) 0.0318(8) 0.7053(7) 0.033(7) Uiso 1 1 d D
C169 C 0.6440(13) -0.0094(7) 0.7137(7) 0.023(6) Uiso 1 1 d D
C170 C 0.5610(14) -0.0320(8) 0.6989(8) 0.041(8) Uiso 1 1 d D
H170 H 0.5250 -0.0214 0.6842 0.049 Uiso 1 1 calc R
C171 C 0.5304(16) -0.0715(9) 0.7062(9) 0.059(10) Uiso 1 1 d D
H171 H 0.4747 -0.0897 0.6950 0.071 Uiso 1 1 calc R
C172 C 0.5825(13) -0.0831(8) 0.7298(7) 0.030(7) Uiso 1 1 d D
H172 H 0.5606 -0.1075 0.7374 0.037 Uiso 1 1 calc R
C173 C 0.6674(12) -0.0597(7) 0.7429(6) 0.021(6) Uiso 1 1 d D
C174 C 0.7287(15) -0.0720(8) 0.7666(8) 0.046(9) Uiso 1 1 d D
C175 C 0.7163(17) -0.1146(8) 0.7708(8) 0.045(9) Uiso 1 1 d D
H175 H 0.6645 -0.1366 0.7590 0.054 Uiso 1 1 calc R
C176 C 0.7775(16) -0.1245(8) 0.7914(8) 0.041(8) Uiso 1 1 d D
H176 H 0.7685 -0.1531 0.7945 0.050 Uiso 1 1 calc R
C177 C 0.8510(17) -0.0939(8) 0.8075(9) 0.050(9) Uiso 1 1 d D
H177 H 0.8951 -0.1012 0.8213 0.060 Uiso 1 1 calc R
C178 C 0.8628(15) -0.0511(8) 0.8042(7) 0.030(7) Uiso 1 1 d D
H178 H 0.9140 -0.0289 0.8163 0.036 Uiso 1 1 calc R
N151 N 0.7805(13) 0.3996(7) 0.5026(7) 0.043(7) Uiso 1 1 d D
N152 N 0.6783(12) 0.3595(7) 0.5403(6) 0.036(6) Uiso 1 1 d D
N153 N 0.6128(12) 0.2780(7) 0.5843(6) 0.035(6) Uiso 1 1 d D
N154 N 0.6584(12) 0.2512(7) 0.5977(6) 0.034(6) Uiso 1 1 d D
N155 N 0.5238(13) 0.2151(9) 0.6050(8) 0.060(8) Uiso 1 1 d D
H15A H 0.4951 0.2280 0.5925 0.072 Uiso 1 1 calc R
H15B H 0.4955 0.1962 0.6142 0.072 Uiso 1 1 calc R
N156 N 0.7442(12) 0.2077(7) 0.6314(6) 0.031(6) Uiso 1 1 d D
N157 N 0.7502(11) 0.1505(6) 0.6577(6) 0.027(5) Uiso 1 1 d D
N158 N 0.5432(13) 0.0800(8) 0.6482(7) 0.054(8) Uiso 1 1 d D
H15C H 0.5208 0.0552 0.6521 0.065 Uiso 1 1 calc R
H15D H 0.5098 0.0931 0.6376 0.065 Uiso 1 1 calc R
N159 N 0.6785(12) 0.0792(6) 0.6740(6) 0.025(5) Uiso 1 1 d D
N160 N 0.6357(13) 0.0417(7) 0.6813(6) 0.038(6) Uiso 1 1 d D
N161 N 0.6947(12) -0.0215(6) 0.7357(6) 0.026(5) Uiso 1 1 d D
N162 N 0.8019(13) -0.0421(7) 0.7839(6) 0.044(7) Uiso 1 1 d D
O151 O 0.7447(11) 0.3019(6) 0.5664(5) 0.040(5) Uiso 1 1 d D
O152 O 0.7582(10) 0.0543(5) 0.7232(5) 0.027(4) Uiso 1 1 d D
C181 C 0.8151(16) 0.5385(8) 0.6968(8) 0.037(8) Uiso 1 1 d D
H181 H 0.8702 0.5300 0.6922 0.044 Uiso 1 1 calc R
C182 C 0.797(2) 0.5775(11) 0.6910(11) 0.078(13) Uiso 1 1 d D
H182 H 0.8363 0.5935 0.6800 0.093 Uiso 1 1 calc R
C183 C 0.724(2) 0.5912(12) 0.7013(14) 0.110(17) Uiso 1 1 d D
H183 H 0.7126 0.6189 0.6998 0.132 Uiso 1 1 calc R
C184 C 0.666(2) 0.5663(11) 0.7142(13) 0.095(15) Uiso 1 1 d D
H184 H 0.6141 0.5770 0.7222 0.114 Uiso 1 1 calc R
C185 C 0.6816(15) 0.5250(9) 0.7158(9) 0.050(9) Uiso 1 1 d D
C186 C 0.6163(14) 0.4946(9) 0.7263(9) 0.052(9) Uiso 1 1 d D
C187 C 0.5293(15) 0.4958(10) 0.7237(9) 0.055(10) Uiso 1 1 d D
H187 H 0.5063 0.5146 0.7125 0.066 Uiso 1 1 calc R
C188 C 0.4773(17) 0.4693(11) 0.7377(10) 0.063(11) Uiso 1 1 d D
H188 H 0.4174 0.4712 0.7377 0.075 Uiso 1 1 calc R
C189 C 0.5081(16) 0.4396(11) 0.7520(10) 0.073(12) Uiso 1 1 d D
H189 H 0.4708 0.4214 0.7619 0.088 Uiso 1 1 calc R
C190 C 0.5947(14) 0.4373(8) 0.7513(8) 0.040(8) Uiso 1 1 d D
C191 C 0.6353(15) 0.4074(9) 0.7673(8) 0.044(8) Uiso 1 1 d D
C192 C 0.5787(14) 0.3260(8) 0.8034(8) 0.034(7) Uiso 1 1 d D
C193 C 0.6223(14) 0.2989(8) 0.8209(8) 0.040(8) Uiso 1 1 d D
C194 C 0.5745(14) 0.2647(8) 0.8306(7) 0.033(7) Uiso 1 1 d D
H194 H 0.5128 0.2585 0.8274 0.040 Uiso 1 1 calc R
C195 C 0.6229(13) 0.2408(7) 0.8452(7) 0.026(7) Uiso 1 1 d D
C196 C 0.7461(14) 0.2814(8) 0.8390(8) 0.040(8) Uiso 1 1 d D
H196 H 0.8077 0.2866 0.8413 0.048 Uiso 1 1 calc R
C197 C 0.5809(14) 0.2013(8) 0.8538(8) 0.045(8) Uiso 1 1 d D
C198 C 0.6344(15) 0.1384(7) 0.9050(7) 0.038(8) Uiso 1 1 d D
C199 C 0.6000(14) 0.0933(7) 0.9087(7) 0.030(7) Uiso 1 1 d D
C200 C 0.5212(14) 0.0673(7) 0.8906(7) 0.031(7) Uiso 1 1 d D
H200 H 0.4818 0.0787 0.8780 0.038 Uiso 1 1 calc R
C201 C 0.5001(15) 0.0229(7) 0.8911(7) 0.031(7) Uiso 1 1 d D
H201 H 0.4504 0.0017 0.8756 0.037 Uiso 1 1 calc R
C202 C 0.5527(14) 0.0111(7) 0.9146(7) 0.025(6) Uiso 1 1 d D
H202 H 0.5367 -0.0173 0.9176 0.030 Uiso 1 1 calc R
C203 C 0.6299(13) 0.0408(7) 0.9341(7) 0.027(7) Uiso 1 1 d D
C204 C 0.6932(14) 0.0293(6) 0.9577(6) 0.024(6) Uiso 1 1 d D
C205 C 0.696(2) -0.0163(8) 0.9543(9) 0.065(11) Uiso 1 1 d D
H205 H 0.6587 -0.0415 0.9347 0.078 Uiso 1 1 calc R
C206 C 0.7518(17) -0.0242(8) 0.9785(7) 0.035(7) Uiso 1 1 d D
H206 H 0.7489 -0.0543 0.9784 0.042 Uiso 1 1 calc R
C207 C 0.811(2) 0.0112(8) 1.0030(9) 0.062(11) Uiso 1 1 d D
H207 H 0.8536 0.0059 1.0192 0.075 Uiso 1 1 calc R
C208 C 0.8115(16) 0.0556(8) 1.0046(7) 0.038(8) Uiso 1 1 d D
H208 H 0.8554 0.0804 1.0210 0.045 Uiso 1 1 calc R
N181 N 0.7573(14) 0.5129(7) 0.7086(7) 0.047(7) Uiso 1 1 d D
N182 N 0.6502(13) 0.4667(7) 0.7412(7) 0.049(7) Uiso 1 1 d D
N183 N 0.5854(12) 0.3847(7) 0.7835(6) 0.029(6) Uiso 1 1 d D
N184 N 0.6288(13) 0.3581(7) 0.7977(7) 0.046(7) Uiso 1 1 d D
N185 N 0.4917(14) 0.3181(10) 0.7978(8) 0.075(10) Uiso 1 1 d D
H18A H 0.4645 0.3356 0.7897 0.090 Uiso 1 1 calc R
H18B H 0.4618 0.2953 0.8024 0.090 Uiso 1 1 calc R
N186 N 0.7081(12) 0.3068(7) 0.8245(7) 0.039(6) Uiso 1 1 d D
N187 N 0.7081(12) 0.2492(7) 0.8509(6) 0.034(6) Uiso 1 1 d D
N188 N 0.4976(13) 0.1842(8) 0.8399(7) 0.047(7) Uiso 1 1 d D
H18C H 0.4693 0.1617 0.8453 0.056 Uiso 1 1 calc R
H18D H 0.4709 0.1955 0.8253 0.056 Uiso 1 1 calc R
N189 N 0.6264(13) 0.1875(7) 0.8754(6) 0.045(7) Uiso 1 1 d D
N190 N 0.5871(13) 0.1481(7) 0.8809(6) 0.037(6) Uiso 1 1 d D
N191 N 0.6523(12) 0.0827(6) 0.9317(6) 0.031(6) Uiso 1 1 d D
N192 N 0.7508(14) 0.0639(6) 0.9834(6) 0.039(6) Uiso 1 1 d D
O181 O 0.7172(12) 0.4068(7) 0.7641(6) 0.064(7) Uiso 1 1 d D
O182 O 0.7100(11) 0.1605(5) 0.9220(5) 0.033(5) Uiso 1 1 d D
C211 C 0.7878(16) 0.6008(9) 0.8148(9) 0.048(9) Uiso 1 1 d D
H211 H 0.8450 0.5944 0.8146 0.057 Uiso 1 1 calc R
C212 C 0.7728(17) 0.6402(9) 0.8085(9) 0.044(8) Uiso 1 1 d D
H212 H 0.8180 0.6596 0.8032 0.053 Uiso 1 1 calc R
C213 C 0.6944(18) 0.6488(10) 0.8103(10) 0.060(10) Uiso 1 1 d D
H213 H 0.6813 0.6743 0.8050 0.072 Uiso 1 1 calc R
C214 C 0.6310(18) 0.6222(10) 0.8195(11) 0.069(12) Uiso 1 1 d D
H214 H 0.5753 0.6306 0.8225 0.083 Uiso 1 1 calc R
C215 C 0.6464(14) 0.5828(8) 0.8248(9) 0.042(8) Uiso 1 1 d D
C216 C 0.5772(15) 0.5498(9) 0.8309(10) 0.060(10) Uiso 1 1 d D
C217 C 0.4899(15) 0.5502(10) 0.8262(10) 0.065(11) Uiso 1 1 d D
H217 H 0.4700 0.5720 0.8177 0.078 Uiso 1 1 calc R
C218 C 0.4323(16) 0.5193(11) 0.8338(10) 0.071(12) Uiso 1 1 d D
H218 H 0.3719 0.5186 0.8292 0.085 Uiso 1 1 calc R
C219 C 0.4604(15) 0.4889(10) 0.8481(9) 0.056(10) Uiso 1 1 d D
H219 H 0.4202 0.4677 0.8540 0.068 Uiso 1 1 calc R
C220 C 0.5482(14) 0.4903(8) 0.8534(8) 0.039(8) Uiso 1 1 d D
C221 C 0.5861(14) 0.4588(9) 0.8683(9) 0.052(9) Uiso 1 1 d D
C222 C 0.5256(13) 0.3810(8) 0.9086(8) 0.037(8) Uiso 1 1 d D
C223 C 0.5720(14) 0.3545(8) 0.9258(8) 0.042(8) Uiso 1 1 d D
C224 C 0.5277(14) 0.3159(8) 0.9314(8) 0.036(8) Uiso 1 1 d D
H224 H 0.4673 0.3047 0.9237 0.044 Uiso 1 1 calc R
C225 C 0.5785(14) 0.2956(7) 0.9490(7) 0.032(7) Uiso 1 1 d D
C226 C 0.6959(15) 0.3491(8) 0.9555(8) 0.048(9) Uiso 1 1 d D
H226 H 0.7557 0.3612 0.9644 0.057 Uiso 1 1 calc R
C227 C 0.5445(15) 0.2532(8) 0.9554(8) 0.047(9) Uiso 1 1 d D
C228 C 0.5947(16) 0.1945(7) 1.0094(7) 0.036(8) Uiso 1 1 d D
C229 C 0.5620(15) 0.1496(7) 1.0133(7) 0.032(7) Uiso 1 1 d D
C230 C 0.4862(16) 0.1221(8) 0.9927(8) 0.050(9) Uiso 1 1 d D
H230 H 0.4527 0.1306 0.9756 0.060 Uiso 1 1 calc R
C231 C 0.4595(16) 0.0806(8) 0.9978(8) 0.046(9) Uiso 1 1 d D
H231 H 0.4058 0.0610 0.9850 0.056 Uiso 1 1 calc R
C232 C 0.5122(17) 0.0689(9) 1.0213(9) 0.063(11) Uiso 1 1 d D
H232 H 0.4971 0.0400 1.0235 0.076 Uiso 1 1 calc R
C233 C 0.5877(14) 0.0992(7) 1.0422(6) 0.023(6) Uiso 1 1 d D
C234 C 0.6470(17) 0.0896(7) 1.0683(7) 0.039(8) Uiso 1 1 d D
C235 C 0.6496(16) 0.0440(7) 1.0649(7) 0.028(7) Uiso 1 1 d D
H235 H 0.6176 0.0185 1.0435 0.033 Uiso 1 1 calc R
C236 C 0.698(2) 0.0368(8) 1.0922(8) 0.057(10) Uiso 1 1 d D
H236 H 0.6950 0.0066 1.0918 0.068 Uiso 1 1 calc R
C237 C 0.750(2) 0.0735(9) 1.1200(8) 0.060(10) Uiso 1 1 d D
H237 H 0.7857 0.0690 1.1389 0.072 Uiso 1 1 calc R
C238 C 0.7505(19) 0.1177(9) 1.1212(8) 0.057(10) Uiso 1 1 d D
H238 H 0.7910 0.1429 1.1394 0.069 Uiso 1 1 calc R
N211 N 0.7245(14) 0.5722(8) 0.8210(8) 0.057(8) Uiso 1 1 d D
N212 N 0.6066(13) 0.5189(7) 0.8436(7) 0.048(7) Uiso 1 1 d D
N213 N 0.5320(13) 0.4316(8) 0.8793(7) 0.049(7) Uiso 1 1 d D
N214 N 0.5742(12) 0.4070(7) 0.8960(6) 0.039(6) Uiso 1 1 d D
N215 N 0.4392(13) 0.3783(8) 0.9097(7) 0.048(7) Uiso 1 1 d D
H21A H 0.4115 0.3954 0.9013 0.058 Uiso 1 1 calc R
H21B H 0.4106 0.3594 0.9189 0.058 Uiso 1 1 calc R
N216 N 0.6547(13) 0.3711(7) 0.9388(7) 0.044(7) Uiso 1 1 d D
N217 N 0.6619(12) 0.3113(6) 0.9613(6) 0.033(6) Uiso 1 1 d D
N218 N 0.4655(13) 0.2295(8) 0.9388(7) 0.047(7) Uiso 1 1 d D
H21C H 0.4447 0.2043 0.9423 0.056 Uiso 1 1 calc R
H21D H 0.4343 0.2391 0.9242 0.056 Uiso 1 1 calc R
N219 N 0.5939(13) 0.2409(6) 0.9772(6) 0.036(6) Uiso 1 1 d D
N220 N 0.5563(14) 0.2001(6) 0.9805(6) 0.036(6) Uiso 1 1 d D
N221 N 0.6123(14) 0.1395(6) 1.0372(6) 0.048(7) Uiso 1 1 d D
N222 N 0.6956(14) 0.1253(6) 1.0972(5) 0.036(6) Uiso 1 1 d D
O211 O 0.6701(11) 0.4624(6) 0.8716(5) 0.037(5) Uiso 1 1 d D
O212 O 0.6578(11) 0.2225(5) 1.0343(4) 0.027(4) Uiso 1 1 d D
C301 C 0.5057(11) 0.2290(6) 0.3176(6) 0.14(2) Uiso 1 1 d D
O301 O 0.6654(11) 0.2406(6) 0.3399(6) 0.071(8) Uiso 1 1 d D
O302 O 0.5692(16) 0.1879(7) 0.3584(5) 0.098(10) Uiso 1 1 d D
O303 O 0.5998(15) 0.1655(6) 0.2924(5) 0.080(8) Uiso 1 1 d D
F301 F 0.4886(18) 0.2624(8) 0.3492(7) 0.186(16) Uiso 1 1 d D
F302 F 0.5227(16) 0.2466(8) 0.2914(7) 0.137(11) Uiso 1 1 d D
F303 F 0.4323(11) 0.1973(6) 0.3036(6) 0.082(7) Uiso 1 1 d D
S301 S 0.5912(6) 0.2028(3) 0.3278(3) 0.059(3) Uiso 1 1 d D
C304 C 0.5803(13) 0.3833(6) 0.2792(6) 0.063(11) Uiso 1 1 d D
O304 O 0.6362(15) 0.4408(7) 0.2512(5) 0.068(7) Uiso 1 1 d D
O305 O 0.6398(15) 0.4682(7) 0.3208(5) 0.081(8) Uiso 1 1 d D
O306 O 0.7412(11) 0.4210(8) 0.2898(7) 0.079(8) Uiso 1 1 d D
F304 F 0.4993(14) 0.3915(10) 0.2788(9) 0.177(15) Uiso 1 1 d D
F305 F 0.5834(16) 0.3477(7) 0.2468(6) 0.107(9) Uiso 1 1 d D
F306 F 0.5913(17) 0.3671(8) 0.3071(6) 0.117(10) Uiso 1 1 d D
S304 S 0.6589(6) 0.4335(3) 0.2859(2) 0.052(2) Uiso 1 1 d D
C307 C 0.3951(15) 0.4025(8) 0.3839(5) 0.075(12) Uiso 1 1 d D
O307 O 0.374(2) 0.3826(10) 0.4414(10) 0.20(2) Uiso 1 1 d D
O308 O 0.4991(14) 0.4416(11) 0.4456(8) 0.133(13) Uiso 1 1 d D
O309 O 0.355(2) 0.4592(11) 0.4462(10) 0.21(2) Uiso 1 1 d D
F307 F 0.4272(18) 0.4350(8) 0.3717(7) 0.141(11) Uiso 1 1 d D
F308 F 0.3126(14) 0.3862(9) 0.3701(7) 0.126(10) Uiso 1 1 d D
F309 F 0.4421(17) 0.3689(8) 0.3696(7) 0.137(11) Uiso 1 1 d D
S307 S 0.4073(11) 0.4243(5) 0.4355(4) 0.130(6) Uiso 1 1 d D
C310 C 0.4266(15) 0.2261(7) 0.1468(6) 0.102(16) Uiso 1 1 d D
O310 O 0.4791(16) 0.2171(7) 0.0823(6) 0.081(8) Uiso 1 1 d D
O311 O 0.3964(13) 0.1496(7) 0.0879(7) 0.084(9) Uiso 1 1 d D
O312 O 0.5431(12) 0.1784(8) 0.1196(7) 0.082(8) Uiso 1 1 d D
F310 F 0.3489(15) 0.2348(9) 0.1385(8) 0.145(12) Uiso 1 1 d D
F311 F 0.4814(17) 0.2652(7) 0.1657(7) 0.140(11) Uiso 1 1 d D
F312 F 0.4146(15) 0.2058(7) 0.1725(6) 0.094(8) Uiso 1 1 d D
S310 S 0.4668(7) 0.1889(4) 0.1049(3) 0.074(3) Uiso 1 1 d D
C313 C 0.5788(11) 0.4200(7) 0.0482(6) 0.081(13) Uiso 1 1 d D
O313 O 0.7354(15) 0.4232(9) 0.0357(6) 0.092(9) Uiso 1 1 d D
O314 O 0.7044(15) 0.4809(5) 0.0951(6) 0.067(7) Uiso 1 1 d D
O315 O 0.6936(16) 0.4018(7) 0.0886(6) 0.083(9) Uiso 1 1 d D
F313 F 0.5653(14) 0.4449(7) 0.0274(6) 0.096(8) Uiso 1 1 d D
F314 F 0.5222(13) 0.4255(8) 0.0737(6) 0.094(8) Uiso 1 1 d D
F315 F 0.5553(14) 0.3755(6) 0.0231(6) 0.097(8) Uiso 1 1 d D
S313 S 0.6892(6) 0.4326(3) 0.0696(3) 0.061(3) Uiso 1 1 d D
C316 C 0.2684(14) 0.2848(7) 0.0659(5) 0.068(11) Uiso 1 1 d D
O316 O 0.2096(12) 0.2659(8) -0.0034(6) 0.079(8) Uiso 1 1 d D
O317 O 0.3201(19) 0.2245(7) 0.0082(8) 0.132(13) Uiso 1 1 d D
O318 O 0.3614(12) 0.3044(6) 0.0190(6) 0.061(7) Uiso 1 1 d D
F316 F 0.2093(15) 0.2528(7) 0.0703(7) 0.114(9) Uiso 1 1 d D
F317 F 0.2423(13) 0.3252(6) 0.0805(5) 0.079(7) Uiso 1 1 d D
F318 F 0.3402(13) 0.2894(8) 0.0898(6) 0.103(8) Uiso 1 1 d D
S316 S 0.2922(7) 0.2686(4) 0.0170(3) 0.074(3) Uiso 1 1 d D
C319 C 1.0898(11) 0.1916(7) 0.6150(6) 0.073(12) Uiso 1 1 d D
O319 O 0.9414(11) 0.2124(5) 0.6109(5) 0.042(5) Uiso 1 1 d D
O320 O 0.9940(14) 0.1714(7) 0.5505(4) 0.058(7) Uiso 1 1 d D
O321 O 0.9516(13) 0.1316(5) 0.5924(6) 0.051(6) Uiso 1 1 d D
F319 F 1.1272(13) 0.2330(6) 0.6177(6) 0.088(7) Uiso 1 1 d D
F320 F 1.1406(12) 0.1609(7) 0.6002(6) 0.086(7) Uiso 1 1 d D
F321 F 1.0860(14) 0.1941(8) 0.6514(5) 0.097(8) Uiso 1 1 d D
S319 S 0.9832(5) 0.1743(3) 0.5889(2) 0.041(2) Uiso 1 1 d D
C322 C 0.9814(13) 0.2421(7) 0.7316(5) 0.065(11) Uiso 1 1 d D
O322 O 0.8233(12) 0.2430(8) 0.7375(6) 0.082(9) Uiso 1 1 d D
O323 O 0.9285(16) 0.3055(5) 0.7871(6) 0.087(9) Uiso 1 1 d D
O324 O 0.9116(17) 0.2309(8) 0.7880(6) 0.094(10) Uiso 1 1 d D
F322 F 1.0606(13) 0.2502(8) 0.7505(7) 0.120(10) Uiso 1 1 d D
F323 F 0.9844(15) 0.2650(7) 0.7087(6) 0.095(8) Uiso 1 1 d D
F324 F 0.9646(13) 0.1963(5) 0.7094(5) 0.070(6) Uiso 1 1 d D
S322 S 0.9018(7) 0.2563(3) 0.7639(3) 0.067(3) Uiso 1 1 d D
C325 C 0.2379(17) 0.2684(9) 0.8404(7) 0.31(6) Uiso 1 1 d D
O325 O 0.2215(18) 0.1910(6) 0.8476(8) 0.123(12) Uiso 1 1 d D
O326 O 0.2190(16) 0.2595(8) 0.9036(6) 0.094(10) Uiso 1 1 d D
O327 O 0.3550(10) 0.2479(8) 0.8788(7) 0.085(9) Uiso 1 1 d D
F325 F 0.1528(15) 0.2634(10) 0.8312(8) 0.142(12) Uiso 1 1 d D
F326 F 0.280(2) 0.2555(14) 0.8097(8) 0.25(2) Uiso 1 1 d D
F327 F 0.266(2) 0.3142(8) 0.8597(9) 0.182(15) Uiso 1 1 d D
S325 S 0.2628(7) 0.2387(3) 0.8702(3) 0.063(3) Uiso 1 1 d D
C328 C 0.2749(17) 0.2213(10) 0.5532(7) 0.32(6) Uiso 1 1 d D
O328 O 0.321(2) 0.1684(7) 0.4925(8) 0.149(15) Uiso 1 1 d D
O329 O 0.4264(13) 0.2366(11) 0.5338(9) 0.146(15) Uiso 1 1 d D
O330 O 0.307(2) 0.2466(10) 0.4973(8) 0.137(14) Uiso 1 1 d D
F328 F 0.301(3) 0.1968(14) 0.5722(10) 0.27(2) Uiso 1 1 d D
F329 F 0.1907(16) 0.2079(12) 0.5418(10) 0.191(16) Uiso 1 1 d D
F330 F 0.287(2) 0.2656(10) 0.5782(9) 0.213(18) Uiso 1 1 d D
S328 S 0.3382(9) 0.2183(5) 0.5146(4) 0.106(4) Uiso 1 1 d D
C331 C 0.6279(13) 0.0200(7) 0.3770(5) 0.072(12) Uiso 1 1 d D
O331 O 0.6447(15) 0.0936(6) 0.4327(7) 0.079(8) Uiso 1 1 d D
O332 O 0.7646(9) 0.0529(6) 0.4286(5) 0.037(5) Uiso 1 1 d D
O333 O 0.6302(14) 0.0251(7) 0.4473(6) 0.076(8) Uiso 1 1 d D
F331 F 0.6492(15) -0.0217(6) 0.3622(6) 0.106(9) Uiso 1 1 d D
F332 F 0.5417(11) 0.0171(7) 0.3733(6) 0.078(7) Uiso 1 1 d D
F333 F 0.6592(11) 0.0433(6) 0.3558(5) 0.055(5) Uiso 1 1 d D
S331 S 0.6720(7) 0.0488(3) 0.4262(3) 0.068(3) Uiso 1 1 d D
C334 C 1.0197(13) 0.3429(8) 0.9060(7) 0.114(18) Uiso 1 1 d D
O334 O 0.8784(17) 0.3070(6) 0.9208(8) 0.114(11) Uiso 1 1 d D
O335 O 0.881(2) 0.3754(12) 0.9077(9) 0.179(18) Uiso 1 1 d D
O336 O 0.954(2) 0.3811(12) 0.9684(6) 0.22(2) Uiso 1 1 d D
F334 F 1.004(2) 0.3082(10) 0.8716(8) 0.201(17) Uiso 1 1 d D
F335 F 1.0816(17) 0.3347(12) 0.9268(9) 0.198(17) Uiso 1 1 d D
F336 F 1.0605(15) 0.3808(8) 0.9018(7) 0.116(9) Uiso 1 1 d D
S334 S 0.9237(6) 0.3535(3) 0.9294(3) 0.062(3) Uiso 1 1 d D
C337 C 0.6813(12) 0.7248(7) 0.7291(6) 0.090(14) Uiso 1 1 d D
O337 O 0.8181(19) 0.6912(7) 0.7294(8) 0.149(15) Uiso 1 1 d D
O338 O 0.7771(19) 0.7390(10) 0.7900(5) 0.126(13) Uiso 1 1 d D
O339 O 0.8343(13) 0.7745(6) 0.7475(6) 0.056(6) Uiso 1 1 d D
F337 F 0.6451(13) 0.7612(7) 0.7470(6) 0.089(7) Uiso 1 1 d D
F338 F 0.6791(17) 0.7166(10) 0.6919(6) 0.148(12) Uiso 1 1 d D
F339 F 0.6323(15) 0.6888(8) 0.7330(8) 0.127(10) Uiso 1 1 d D
S337 S 0.7900(6) 0.7338(3) 0.7505(2) 0.048(2) Uiso 1 1 d D
C340 C 0.0313(17) 0.4525(9) 0.4261(6) 0.19(3) Uiso 1 1 d D
O340 O 0.016(3) 0.4101(8) 0.3548(9) 0.19(2) Uiso 1 1 d D
O341 O -0.0624(17) 0.4739(13) 0.3795(10) 0.186(19) Uiso 1 1 d D
O342 O 0.0938(18) 0.4917(11) 0.3840(10) 0.185(19) Uiso 1 1 d D
F340 F 0.026(3) 0.4929(10) 0.4535(8) 0.26(2) Uiso 1 1 d D
F341 F -0.0263(17) 0.4182(10) 0.4268(8) 0.147(12) Uiso 1 1 d D
F342 F 0.1092(16) 0.4423(10) 0.4324(8) 0.139(11) Uiso 1 1 d D
S340 S 0.0192(10) 0.4581(5) 0.3805(4) 0.114(5) Uiso 1 1 d D
C343 C 0.0121(17) 0.0594(8) 0.0824(8) 0.20(3) Uiso 1 1 d D
O343 O 0.0707(16) -0.0028(11) 0.0957(10) 0.159(16) Uiso 1 1 d D
O344 O -0.036(2) 0.0333(12) 0.1355(7) 0.19(2) Uiso 1 1 d D
O345 O -0.0844(18) -0.0198(10) 0.0704(9) 0.159(16) Uiso 1 1 d D
F343 F -0.0529(17) 0.0828(9) 0.0874(9) 0.155(13) Uiso 1 1 d D
F344 F 0.034(2) 0.0472(12) 0.0471(8) 0.220(19) Uiso 1 1 d D
F345 F 0.0813(16) 0.0906(8) 0.1051(8) 0.128(10) Uiso 1 1 d D
S343 S -0.0135(11) 0.0117(5) 0.0967(5) 0.140(6) Uiso 1 1 d D
C346 C 0.396(3) 0.1732(17) 0.6834(12) 0.17(3) Uiso 1 1 d D
O346 O 0.509(4) 0.169(8) 0.732(3) 0.99(14) Uiso 1 1 d D
O347 O 0.394(13) 0.209(4) 0.7580(16) 0.99(14) Uiso 1 1 d D
O348 O 0.366(11) 0.126(4) 0.726(3) 0.99(14) Uiso 1 1 d D
F346 F 0.455(7) 0.205(4) 0.679(3) 0.77(8) Uiso 1 1 d D
F347 F 0.394(11) 0.133(3) 0.6538(13) 0.77(8) Uiso 1 1 d D
F348 F 0.319(6) 0.186(6) 0.681(3) 0.77(8) Uiso 1 1 d D
S346 S 0.416(3) 0.1687(13) 0.7285(11) 0.34(2) Uiso 1 1 d D
O1W O 0.5263(15) 0.2920(7) 1.0540(6) 0.051(6) Uiso 1 1 d .
O2W O 0.6544(17) 0.2981(9) 0.7055(7) 0.071(8) Uiso 1 1 d .
O3W O 0.6540(17) 0.1344(9) 0.7660(7) 0.071(8) Uiso 1 1 d .
O4W O 0.3348(18) 0.3378(9) 0.9579(8) 0.082(8) Uiso 1 1 d .
O5W O 0.0183(18) 0.3789(9) 0.2249(8) 0.079(8) Uiso 1 1 d .
O6W O 0.1499(19) 0.6411(10) 0.9821(8) 0.087(9) Uiso 1 1 d .
O7W O 0.2070(18) 0.4769(9) 0.8276(8) 0.081(8) Uiso 1 1 d .
O8W O 0.6817(19) 0.0273(9) 0.8288(8) 0.084(9) Uiso 1 1 d .
O9W O 0.458(2) 0.3245(10) 0.6550(9) 0.098(10) Uiso 1 1 d .
O10W O 0.274(2) 0.5066(10) 0.4026(9) 0.094(9) Uiso 1 1 d .
O11W O 0.259(2) 0.0742(11) 0.9514(9) 0.107(11) Uiso 1 1 d .
O12W O 0.624(2) 0.4574(11) 0.6329(10) 0.113(11) Uiso 1 1 d .
O13W O 0.671(2) 0.3983(11) 0.6519(10) 0.111(11) Uiso 1 1 d .
O14W O 0.219(2) 0.5146(10) 0.7722(9) 0.100(10) Uiso 1 1 d .
O15W O 0.2830(19) 0.1470(9) 0.0248(8) 0.085(9) Uiso 1 1 d .
O16W O 0.409(2) 0.0845(12) 0.5069(10) 0.127(13) Uiso 1 1 d .
O17W O 0.303(2) 0.4245(11) 0.8877(10) 0.114(11) Uiso 1 1 d .
O18W O 0.024(2) 0.3399(12) 0.2807(10) 0.116(11) Uiso 1 1 d .
O19W O 0.218(2) 0.4576(11) 0.6379(9) 0.109(11) Uiso 1 1 d .
O20W O 0.529(2) 0.1010(11) 0.1451(9) 0.102(10) Uiso 1 1 d .
O21W O 0.602(3) 0.5240(15) 0.4418(13) 0.166(17) Uiso 1 1 d .
O22W O 0.586(3) 0.0760(15) 0.8014(12) 0.159(16) Uiso 1 1 d .
O23W O 0.199(2) 0.1634(12) 0.9337(10) 0.120(12) Uiso 1 1 d .
O24W O 0.648(2) 0.2302(12) 0.7322(10) 0.122(12) Uiso 1 1 d .
O25W O 0.255(3) 0.3371(14) 0.5478(12) 0.157(16) Uiso 1 1 d .
O26W O 0.344(3) 0.1326(16) 0.9203(14) 0.183(19) Uiso 1 1 d .
O27W O 0.277(2) 0.3980(13) 0.5090(11) 0.130(13) Uiso 1 1 d .
O28W O 0.328(2) 0.0639(13) 0.5621(11) 0.130(13) Uiso 1 1 d .
O29W O 0.553(2) 0.5327(11) 0.3755(10) 0.112(11) Uiso 1 1 d .
O30W O 0.734(3) 0.0467(15) 0.2135(12) 0.158(16) Uiso 1 1 d .
O31W O 0.250(3) 0.0154(15) 0.1283(13) 0.169(17) Uiso 1 1 d .
O32W O 0.906(4) 0.0549(19) 0.2058(16) 0.21(2) Uiso 1 1 d .
O33W O 0.683(4) -0.068(2) 0.200(2) 0.26(3) Uiso 1 1 d .
O34W O 0.338(3) 0.3876(15) 0.6216(13) 0.166(17) Uiso 1 1 d .
O35W O 0.643(3) 0.1241(16) 0.2135(13) 0.171(17) Uiso 1 1 d .
O36W O 0.357(4) 0.100(2) 0.1357(19) 0.27(3) Uiso 1 1 d .
O37W O 0.344(3) 0.1232(18) 0.8523(15) 0.20(2) Uiso 1 1 d .
O38W O 0.281(3) 0.3803(15) 0.7727(13) 0.167(17) Uiso 1 1 d .
O39W O 0.158(6) 0.167(3) 0.144(2) 0.34(4) Uiso 1 1 d .
O40W O 0.201(5) 0.412(3) 0.692(2) 0.34(4) Uiso 1 1 d .
O41W O 0.383(6) 0.266(3) 0.678(3) 0.38(5) Uiso 1 1 d .
O42W O 0.566(4) -0.0417(18) 0.2092(15) 0.21(2) Uiso 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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3940 10.1110 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Pb1 N121 81.7(8) . .
O1 Pb1 N122 81.6(7) . .
N121 Pb1 N122 64.1(5) . .
O1 Pb1 N2 64.0(5) . .
N121 Pb1 N2 88.3(7) . .
N122 Pb1 N2 139.0(6) . .
O1 Pb1 O301 148.9(6) . .
N121 Pb1 O301 70.7(7) . .
N122 Pb1 O301 73.9(7) . .
N2 Pb1 O301 127.0(6) . .
O1 Pb1 O121 81.1(6) . .
N121 Pb1 O121 123.6(6) . .
N122 Pb1 O121 60.5(4) . .
N2 Pb1 O121 129.0(6) . .
O301 Pb1 O121 102.4(5) . .
O1 Pb1 N1 122.2(6) . .
N121 Pb1 N1 88.4(7) . .
N122 Pb1 N1 141.7(6) . .
N2 Pb1 N1 59.0(5) . .
O301 Pb1 N1 71.9(6) . .
O121 Pb1 N1 144.5(6) . .
O1 Pb1 Pb2 32.5(4) . .
N121 Pb1 Pb2 86.8(5) . .
N122 Pb1 Pb2 55.1(5) . .
N2 Pb1 Pb2 96.0(3) . .
O301 Pb1 Pb2 129.0(4) . .
O121 Pb1 Pb2 53.5(4) . .
N1 Pb1 Pb2 154.7(4) . .
N4 Pb2 N151 86.9(7) . .
N4 Pb2 N6 63.9(5) . .
N151 Pb2 N6 85.6(8) . .
N4 Pb2 O1 63.2(5) . .
N151 Pb2 O1 83.0(7) . .
N6 Pb2 O1 126.3(6) . .
N4 Pb2 N152 136.3(7) . .
N151 Pb2 N152 63.6(5) . .
N6 Pb2 N152 81.4(7) . .
O1 Pb2 N152 135.7(6) . .
N4 Pb2 O151 126.9(6) . .
N151 Pb2 O151 121.7(6) . .
N6 Pb2 O151 74.1(6) . .
O1 Pb2 O151 151.3(6) . .
N152 Pb2 O151 59.7(5) . .
N4 Pb2 Pb1 93.5(4) . .
N151 Pb2 Pb1 87.4(5) . .
N6 Pb2 Pb1 156.7(4) . .
O1 Pb2 Pb1 30.5(4) . .
N152 Pb2 Pb1 115.0(5) . .
O151 Pb2 Pb1 127.9(4) . .
N4 Pb2 Pb6 106.7(5) . .
N151 Pb2 Pb6 153.7(5) . .
N6 Pb2 Pb6 80.7(5) . .
O1 Pb2 Pb6 123.2(5) . .
N152 Pb2 Pb6 92.0(3) . .
O151 Pb2 Pb6 32.6(3) . .
Pb1 Pb2 Pb6 113.42(4) . .
O2 Pb3 N181 80.5(8) . .
O2 Pb3 N182 82.8(7) . .
N181 Pb3 N182 64.3(6) . .
O2 Pb3 N9 61.7(5) . .
N181 Pb3 N9 84.1(7) . .
N182 Pb3 N9 136.3(7) . .
O2 Pb3 O181 77.4(7) . .
N181 Pb3 O181 122.8(6) . .
N182 Pb3 O181 61.0(5) . .
N9 Pb3 O181 126.8(6) . .
O2 Pb3 O13W 158.6(9) . .
N181 Pb3 O13W 83.2(9) . .
N182 Pb3 O13W 77.5(9) . .
N9 Pb3 O13W 130.3(8) . .
O181 Pb3 O13W 100.1(9) . .
O2 Pb3 N7 119.4(6) . .
N181 Pb3 N7 84.6(7) . .
N182 Pb3 N7 139.0(6) . .
N9 Pb3 N7 58.4(5) . .
O181 Pb3 N7 151.2(6) . .
O13W Pb3 N7 72.6(8) . .
O2 Pb3 Pb4 33.9(4) . .
N181 Pb3 Pb4 87.5(5) . .
N182 Pb3 Pb4 56.0(5) . .
N9 Pb3 Pb4 95.4(3) . .
O181 Pb3 Pb4 48.2(5) . .
O13W Pb3 Pb4 131.7(7) . .
N7 Pb3 Pb4 153.3(4) . .
O2 Pb3 Pb7 83.4(5) . .
N181 Pb3 Pb7 151.9(5) . .
N182 Pb3 Pb7 91.0(4) . .
N9 Pb3 Pb7 108.1(5) . .
O181 Pb3 Pb7 30.2(4) . .
O13W Pb3 Pb7 105.3(7) . .
N7 Pb3 Pb7 123.4(5) . .
Pb4 Pb3 Pb7 66.68(4) . .
N12 Pb4 N211 82.8(8) . .
N12 Pb4 N11 64.5(5) . .
N211 Pb4 N11 84.7(7) . .
N12 Pb4 N212 84.9(7) . .
N211 Pb4 N212 63.6(6) . .
N11 Pb4 N212 138.7(7) . .
N12 Pb4 O2 125.0(6) . .
N211 Pb4 O2 82.2(7) . .
N11 Pb4 O2 61.7(5) . .
N212 Pb4 O2 131.9(6) . .
N12 Pb4 O211 80.1(6) . .
N211 Pb4 O211 123.4(6) . .
N11 Pb4 O211 131.9(6) . .
N212 Pb4 O211 61.5(5) . .
O2 Pb4 O211 148.4(6) . .
N12 Pb4 Pb8 83.3(5) . .
N211 Pb4 Pb8 153.0(5) . .
N11 Pb4 Pb8 109.7(5) . .
N212 Pb4 Pb8 92.2(4) . .
O2 Pb4 Pb8 124.6(5) . .
O211 Pb4 Pb8 30.7(4) . .
N12 Pb4 Pb3 155.9(4) . .
N211 Pb4 Pb3 87.3(6) . .
N11 Pb4 Pb3 92.8(3) . .
N212 Pb4 Pb3 110.2(5) . .
O2 Pb4 Pb3 31.3(4) . .
O211 Pb4 Pb3 123.4(4) . .
Pb8 Pb4 Pb3 113.68(4) . .
O121 Pb5 O31 84.2(6) . .
O121 Pb5 N124 67.0(5) . .
O31 Pb5 N124 79.9(6) . .
O121 Pb5 N32 87.2(6) . .
O31 Pb5 N32 65.2(5) . .
N124 Pb5 N32 138.7(6) . .
O121 Pb5 N31 74.4(6) . .
O31 Pb5 N31 120.9(5) . .
N124 Pb5 N31 133.9(6) . .
N32 Pb5 N31 59.4(5) . .
O121 Pb5 N126 125.0(5) . .
O31 Pb5 N126 82.7(6) . .
N124 Pb5 N126 58.1(5) . .
N32 Pb5 N126 132.5(6) . .
N31 Pb5 N126 152.8(6) . .
O121 Pb5 O331 99.9(6) . .
O31 Pb5 O331 142.8(6) . .
N124 Pb5 O331 68.2(6) . .
N32 Pb5 O331 151.3(5) . .
N31 Pb5 O331 95.5(6) . .
N126 Pb5 O331 64.5(6) . .
O121 Pb5 Pb6 94.4(4) . .
O31 Pb5 Pb6 34.9(4) . .
N124 Pb5 Pb6 54.3(5) . .
N32 Pb5 Pb6 99.0(3) . .
N31 Pb5 Pb6 155.5(4) . .
N126 Pb5 Pb6 50.4(5) . .
O331 Pb5 Pb6 108.1(4) . .
O151 Pb6 N34 88.2(6) . .
O151 Pb6 N36 82.1(7) . .
N34 Pb6 N36 63.5(5) . .
O151 Pb6 O31 82.9(6) . .
N34 Pb6 O31 61.8(5) . .
N36 Pb6 O31 123.4(5) . .
O151 Pb6 N154 59.8(5) . .
N34 Pb6 N154 139.3(6) . .
N36 Pb6 N154 86.2(6) . .
O31 Pb6 N154 129.5(5) . .
O151 Pb6 O319 154.2(6) . .
N34 Pb6 O319 74.8(6) . .
N36 Pb6 O319 73.1(6) . .
O31 Pb6 O319 104.9(5) . .
N154 Pb6 O319 123.7(5) . .
O151 Pb6 N156 112.7(5) . .
N34 Pb6 N156 132.3(5) . .
N36 Pb6 N156 77.1(6) . .
O31 Pb6 N156 157.0(6) . .
N154 Pb6 N156 55.6(5) . .
O319 Pb6 N156 68.8(5) . .
O151 Pb6 Pb5 90.0(4) . .
N34 Pb6 Pb5 93.0(3) . .
N36 Pb6 Pb5 155.2(4) . .
O31 Pb6 Pb5 31.9(3) . .
N154 Pb6 Pb5 110.1(5) . .
O319 Pb6 Pb5 109.7(3) . .
N156 Pb6 Pb5 127.4(4) . .
O151 Pb6 Pb2 36.9(4) . .
N34 Pb6 Pb2 62.5(5) . .
N36 Pb6 Pb2 93.6(5) . .
O31 Pb6 Pb2 48.3(4) . .
N154 Pb6 Pb2 95.4(3) . .
O319 Pb6 Pb2 136.5(4) . .
N156 Pb6 Pb2 149.6(4) . .
Pb5 Pb6 Pb2 67.08(3) . .
O181 Pb7 O32 77.5(8) . .
O181 Pb7 N39 83.7(6) . .
O32 Pb7 N39 63.3(5) . .
O181 Pb7 N184 63.2(5) . .
O32 Pb7 N184 80.4(7) . .
N39 Pb7 N184 135.6(6) . .
O181 Pb7 O2W 76.6(8) . .
O32 Pb7 O2W 150.0(7) . .
N39 Pb7 O2W 127.9(6) . .
N184 Pb7 O2W 74.5(7) . .
O181 Pb7 N37 83.9(7) . .
O32 Pb7 N37 119.1(5) . .
N39 Pb7 N37 57.4(5) . .
N184 Pb7 N37 137.9(6) . .
O2W Pb7 N37 72.7(6) . .
O181 Pb7 N186 117.8(6) . .
O32 Pb7 N186 80.4(6) . .
N39 Pb7 N186 133.0(5) . .
N184 Pb7 N186 56.1(5) . .
O2W Pb7 N186 98.6(7) . .
N37 Pb7 N186 154.8(6) . .
O181 Pb7 O323 154.8(6) . .
O32 Pb7 O323 89.6(6) . .
N39 Pb7 O323 71.1(6) . .
N184 Pb7 O323 136.3(6) . .
O2W Pb7 O323 120.0(6) . .
N37 Pb7 O323 83.8(7) . .
N186 Pb7 O323 80.4(6) . .
O181 Pb7 Pb8 85.2(5) . .
O32 Pb7 Pb8 33.5(4) . .
N39 Pb7 Pb8 96.4(3) . .
N184 Pb7 Pb8 54.5(5) . .
O2W Pb7 Pb8 128.6(5) . .
N37 Pb7 Pb8 152.5(4) . .
N186 Pb7 Pb8 49.7(5) . .
O323 Pb7 Pb8 96.0(4) . .
O181 Pb7 Pb3 35.1(4) . .
O32 Pb7 Pb3 90.1(5) . .
N39 Pb7 Pb3 60.2(4) . .
N184 Pb7 Pb3 97.5(3) . .
O2W Pb7 Pb3 77.2(5) . .
N37 Pb7 Pb3 49.8(5) . .
N186 Pb7 Pb3 153.0(4) . .
O323 Pb7 Pb3 125.1(5) . .
Pb8 Pb7 Pb3 112.38(4) . .
O211 Pb8 N42 80.4(7) . .
O211 Pb8 N214 63.1(5) . .
N42 Pb8 N214 85.9(7) . .
O211 Pb8 N41 87.9(6) . .
N42 Pb8 N41 63.5(5) . .
N214 Pb8 N41 141.5(6) . .
O211 Pb8 O32 80.9(6) . .
N42 Pb8 O32 122.3(6) . .
N214 Pb8 O32 130.3(6) . .
N41 Pb8 O32 61.7(5) . .
O211 Pb8 O335 155.3(8) . .
N42 Pb8 O335 95.2(9) . .
N214 Pb8 O335 141.2(8) . .
N41 Pb8 O335 68.7(9) . .
O32 Pb8 O335 81.0(8) . .
O211 Pb8 N216 118.2(6) . .
N42 Pb8 N216 78.5(7) . .
N214 Pb8 N216 58.0(5) . .
N41 Pb8 N216 129.6(6) . .
O32 Pb8 N216 155.4(6) . .
O335 Pb8 N216 84.1(8) . .
O211 Pb8 Pb4 34.7(4) . .
N42 Pb8 Pb4 88.6(5) . .
N214 Pb8 Pb4 97.2(3) . .
N41 Pb8 Pb4 61.5(5) . .
O32 Pb8 Pb4 49.9(4) . .
O335 Pb8 Pb4 121.6(7) . .
N216 Pb8 Pb4 152.4(4) . .
O211 Pb8 Pb7 86.4(4) . .
N42 Pb8 Pb7 151.8(5) . .
N214 Pb8 Pb7 110.2(5) . .
N41 Pb8 Pb7 91.3(3) . .
O32 Pb8 Pb7 30.1(4) . .
O335 Pb8 Pb7 86.4(7) . .
N216 Pb8 Pb7 129.6(5) . .
Pb4 Pb8 Pb7 67.05(4) . .
O122 Pb9 O61 80.2(6) . .
O122 Pb9 N62 87.9(7) . .
O61 Pb9 N62 63.0(7) . .
O122 Pb9 N129 63.0(5) . .
O61 Pb9 N129 129.4(6) . .
N62 Pb9 N129 140.8(7) . .
O122 Pb9 N61 81.1(7) . .
O61 Pb9 N61 123.3(7) . .
N62 Pb9 N61 63.3(8) . .
N129 Pb9 N61 85.6(8) . .
O122 Pb9 N127 117.9(5) . .
O61 Pb9 N127 154.5(6) . .
N62 Pb9 N127 130.9(7) . .
N129 Pb9 N127 57.2(5) . .
N61 Pb9 N127 79.4(7) . .
O122 Pb9 O321 162.8(6) . .
O61 Pb9 O321 95.0(6) . .
N62 Pb9 O321 75.3(7) . .
N129 Pb9 O321 129.7(5) . .
N61 Pb9 O321 88.0(6) . .
N127 Pb9 O321 72.6(5) . .
O122 Pb9 Pb13 33.5(4) . .
O61 Pb9 Pb13 50.4(4) . .
N62 Pb9 Pb13 62.6(5) . .
N129 Pb9 Pb13 95.8(3) . .
N61 Pb9 Pb13 89.1(5) . .
N127 Pb9 Pb13 151.1(4) . .
O321 Pb9 Pb13 133.9(4) . .
O122 Pb9 Pb10 84.5(4) . .
O61 Pb9 Pb10 29.3(4) . .
N62 Pb9 Pb10 92.0(5) . .
N129 Pb9 Pb10 109.3(5) . .
N61 Pb9 Pb10 151.6(5) . .
N127 Pb9 Pb10 129.0(4) . .
O321 Pb9 Pb10 99.4(4) . .
Pb13 Pb9 Pb10 66.03(3) . .
O152 Pb10 O61 79.2(6) . .
O152 Pb10 N64 85.7(6) . .
O61 Pb10 N64 64.3(7) . .
O152 Pb10 N159 63.8(5) . .
O61 Pb10 N159 80.3(7) . .
N64 Pb10 N159 137.3(7) . .
O152 Pb10 N66 83.5(5) . .
O61 Pb10 N66 121.4(6) . .
N64 Pb10 N66 58.8(7) . .
N159 Pb10 N66 137.4(6) . .
O152 Pb10 O3W 73.5(7) . .
O61 Pb10 O3W 148.4(7) . .
N64 Pb10 O3W 127.8(7) . .
N159 Pb10 O3W 73.6(7) . .
N66 Pb10 O3W 71.4(7) . .
O152 Pb10 N157 118.4(5) . .
O61 Pb10 N157 78.0(6) . .
N64 Pb10 N157 130.6(6) . .
N159 Pb10 N157 56.3(4) . .
N66 Pb10 N157 154.7(6) . .
O3W Pb10 N157 101.1(6) . .
O152 Pb10 Pb14 35.1(4) . .
O61 Pb10 Pb14 91.6(4) . .
N64 Pb10 Pb14 61.8(5) . .
N159 Pb10 Pb14 98.1(3) . .
N66 Pb10 Pb14 49.9(4) . .
O3W Pb10 Pb14 75.1(5) . .
N157 Pb10 Pb14 153.4(3) . .
O152 Pb10 Pb9 85.9(4) . .
O61 Pb10 Pb9 31.4(4) . .
N64 Pb10 Pb9 95.3(5) . .
N159 Pb10 Pb9 55.7(4) . .
N66 Pb10 Pb9 152.6(5) . .
O3W Pb10 Pb9 129.1(5) . .
N157 Pb10 Pb9 49.5(4) . .
Pb14 Pb10 Pb9 112.28(4) . .
O182 Pb11 N69 87.9(7) . .
O182 Pb11 O62 80.5(6) . .
N69 Pb11 O62 62.4(7) . .
O182 Pb11 N67 82.6(7) . .
N69 Pb11 N67 61.4(8) . .
O62 Pb11 N67 121.4(7) . .
O182 Pb11 N189 62.0(5) . .
N69 Pb11 N189 138.7(8) . .
O62 Pb11 N189 130.8(6) . .
N67 Pb11 N189 85.8(8) . .
O182 Pb11 O334 159.2(7) . .
N69 Pb11 O334 73.8(8) . .
O62 Pb11 O334 99.0(8) . .
N67 Pb11 O334 80.0(8) . .
N189 Pb11 O334 127.4(7) . .
O182 Pb11 N217 117.3(5) . .
N69 Pb11 N217 131.5(7) . .
O62 Pb11 N217 80.7(6) . .
N67 Pb11 N217 153.8(6) . .
N189 Pb11 N217 89.0(6) . .
O334 Pb11 N217 82.9(7) . .
O182 Pb11 N187 113.2(5) . .
N69 Pb11 N187 126.3(7) . .
O62 Pb11 N187 162.6(6) . .
N67 Pb11 N187 72.7(6) . .
N189 Pb11 N187 55.3(5) . .
O334 Pb11 N187 72.2(7) . .
N217 Pb11 N187 83.2(5) . .
O182 Pb11 Pb12 90.8(4) . .
N69 Pb11 Pb12 95.0(6) . .
O62 Pb11 Pb12 34.1(5) . .
N67 Pb11 Pb12 155.5(5) . .
N189 Pb11 Pb12 111.8(5) . .
O334 Pb11 Pb12 100.4(6) . .
N217 Pb11 Pb12 47.9(3) . .
N187 Pb11 Pb12 131.1(4) . .
O182 Pb11 Pb15 35.3(4) . .
N69 Pb11 Pb15 64.5(6) . .
O62 Pb11 Pb15 47.0(4) . .
N67 Pb11 Pb15 93.8(5) . .
N189 Pb11 Pb15 96.1(3) . .
O334 Pb11 Pb15 134.9(6) . .
N217 Pb11 Pb15 112.3(3) . .
N187 Pb11 Pb15 148.3(4) . .
Pb12 Pb11 Pb15 68.33(4) . .
O212 Pb12 O62 77.2(6) . .
O212 Pb12 N219 64.2(5) . .
O62 Pb12 N219 80.0(7) . .
O212 Pb12 N71 84.2(6) . .
O62 Pb12 N71 62.9(7) . .
N219 Pb12 N71 135.9(7) . .
O212 Pb12 N72 81.5(7) . .
O62 Pb12 N72 120.7(8) . .
N219 Pb12 N72 135.5(7) . .
N71 Pb12 N72 60.3(8) . .
O212 Pb12 O1W 73.2(6) . .
O62 Pb12 O1W 143.1(6) . .
N219 Pb12 O1W 67.5(7) . .
N71 Pb12 O1W 133.5(7) . .
N72 Pb12 O1W 76.2(7) . .
O212 Pb12 O6W 145.3(7) . 2_667
O62 Pb12 O6W 68.9(7) . 2_667
N219 Pb12 O6W 115.4(7) . 2_667
N71 Pb12 O6W 73.9(8) . 2_667
N72 Pb12 O6W 109.0(8) . 2_667
O1W Pb12 O6W 140.9(7) . 2_667
O212 Pb12 N217 116.8(5) . .
O62 Pb12 N217 80.3(6) . .
N219 Pb12 N217 54.1(4) . .
N71 Pb12 N217 132.8(6) . .
N72 Pb12 N217 156.0(7) . .
O1W Pb12 N217 93.7(6) . .
O6W Pb12 N217 65.5(6) 2_667 .
O212 Pb12 Pb11 88.8(4) . .
O62 Pb12 Pb11 34.9(5) . .
N219 Pb12 Pb11 55.4(5) . .
N71 Pb12 Pb11 96.6(5) . .
N72 Pb12 Pb11 155.6(6) . .
O1W Pb12 Pb11 122.3(4) . .
O6W Pb12 Pb11 67.9(5) 2_667 .
N217 Pb12 Pb11 46.7(4) . .
O212 Pb12 Pb16 34.1(3) . .
O62 Pb12 Pb16 85.9(4) . .
N219 Pb12 Pb16 98.1(3) . .
N71 Pb12 Pb16 58.6(5) . .
N72 Pb12 Pb16 50.6(5) . .
O1W Pb12 Pb16 81.9(4) . .
O6W Pb12 Pb16 132.3(5) 2_667 .
N217 Pb12 Pb16 150.6(4) . .
Pb11 Pb12 Pb16 112.29(4) . .
N132 Pb13 O91 81.1(6) . .
N132 Pb13 N131 64.3(5) . .
O91 Pb13 N131 134.9(6) . .
N132 Pb13 N92 85.0(6) . .
O91 Pb13 N92 62.9(7) . .
N131 Pb13 N92 135.4(6) . .
N132 Pb13 O122 125.6(5) . .
O91 Pb13 O122 148.2(6) . .
N131 Pb13 O122 62.1(4) . .
N92 Pb13 O122 129.1(6) . .
N132 Pb13 N91 80.5(7) . .
O91 Pb13 N91 123.5(7) . .
N131 Pb13 N91 80.1(7) . .
N92 Pb13 N91 62.6(7) . .
O122 Pb13 N91 81.8(6) . .
N132 Pb13 Pb9 154.7(4) . .
O91 Pb13 Pb9 124.1(5) . .
N131 Pb13 Pb9 92.2(3) . .
N92 Pb13 Pb9 108.0(4) . .
O122 Pb13 Pb9 30.1(3) . .
N91 Pb13 Pb9 86.4(5) . .
N132 Pb13 Pb14 84.6(5) . .
O91 Pb13 Pb14 30.8(5) . .
N131 Pb13 Pb14 113.6(5) . .
N92 Pb13 Pb14 93.6(4) . .
O122 Pb13 Pb14 125.2(4) . .
N91 Pb13 Pb14 152.8(5) . .
Pb9 Pb13 Pb14 115.18(4) . .
O91 Pb14 N162 79.7(8) . .
O91 Pb14 N161 84.9(7) . .
N162 Pb14 N161 65.0(5) . .
O91 Pb14 N94 63.1(7) . .
N162 Pb14 N94 86.8(7) . .
N161 Pb14 N94 141.1(7) . .
O91 Pb14 O152 76.5(6) . .
N162 Pb14 O152 122.2(5) . .
N161 Pb14 O152 61.1(4) . .
N94 Pb14 O152 125.0(6) . .
O91 Pb14 O8W 150.2(7) . .
N162 Pb14 O8W 72.2(8) . .
N161 Pb14 O8W 74.5(7) . .
N94 Pb14 O8W 123.5(8) . .
O152 Pb14 O8W 110.3(7) . .
O91 Pb14 N96 120.1(7) . .
N162 Pb14 N96 91.0(7) . .
N161 Pb14 N96 142.6(6) . .
N94 Pb14 N96 57.3(7) . .
O152 Pb14 N96 146.1(6) . .
O8W Pb14 N96 70.9(8) . .
O91 Pb14 Pb13 33.3(5) . .
N162 Pb14 Pb13 85.9(6) . .
N161 Pb14 Pb13 57.8(5) . .
N94 Pb14 Pb13 96.0(5) . .
O152 Pb14 Pb13 48.5(4) . .
O8W Pb14 Pb13 132.2(6) . .
N96 Pb14 Pb13 153.3(5) . .
O91 Pb14 Pb10 82.2(5) . .
N162 Pb14 Pb10 150.5(5) . .
N161 Pb14 Pb10 90.3(3) . .
N94 Pb14 Pb10 105.6(5) . .
O152 Pb14 Pb10 29.6(3) . .
O8W Pb14 Pb10 118.5(6) . .
N96 Pb14 Pb10 118.4(5) . .
Pb13 Pb14 Pb10 66.48(3) . .
N99 Pb15 O92 61.2(8) . .
N99 Pb15 N192 85.5(7) . .
O92 Pb15 N192 85.2(6) . .
N99 Pb15 N97 65.3(8) . .
O92 Pb15 N97 125.7(7) . .
N192 Pb15 N97 82.4(7) . .
N99 Pb15 N191 136.7(8) . .
O92 Pb15 N191 136.9(6) . .
N192 Pb15 N191 63.3(5) . .
N97 Pb15 N191 80.7(7) . .
N99 Pb15 O182 126.9(7) . .
O92 Pb15 O182 151.3(6) . .
N192 Pb15 O182 121.0(5) . .
N97 Pb15 O182 73.3(6) . .
N191 Pb15 O182 60.2(4) . .
N99 Pb15 Pb16 91.0(6) . .
O92 Pb15 Pb16 30.4(5) . .
N192 Pb15 Pb16 93.0(5) . .
N97 Pb15 Pb16 156.1(5) . .
N191 Pb15 Pb16 118.2(5) . .
O182 Pb15 Pb16 127.7(4) . .
N99 Pb15 Pb11 106.9(6) . .
O92 Pb15 Pb11 124.3(5) . .
N192 Pb15 Pb11 150.4(4) . .
N97 Pb15 Pb11 79.0(5) . .
N191 Pb15 Pb11 91.0(3) . .
O182 Pb15 Pb11 30.9(3) . .
Pb16 Pb15 Pb11 113.01(4) . .
O92 Pb16 N222 77.7(8) . .
O92 Pb16 N101 64.5(8) . .
N222 Pb16 N101 84.7(7) . .
O92 Pb16 N221 76.8(8) . .
N222 Pb16 N221 65.6(5) . .
N101 Pb16 N221 135.6(7) . .
O92 Pb16 N102 121.4(8) . .
N222 Pb16 N102 81.9(7) . .
N101 Pb16 N102 59.3(8) . .
N221 Pb16 N102 139.0(7) . .
O92 Pb16 O212 79.4(6) . .
N222 Pb16 O212 123.2(5) . .
N101 Pb16 O212 128.5(6) . .
N221 Pb16 O212 58.8(4) . .
N102 Pb16 O212 152.1(7) . .
O92 Pb16 O312 142.0(7) . 1_556
N222 Pb16 O312 71.0(7) . 1_556
N101 Pb16 O312 131.0(7) . 1_556
N221 Pb16 O312 71.0(7) . 1_556
N102 Pb16 O312 75.2(8) . 1_556
O212 Pb16 O312 100.1(5) . 1_556
O92 Pb16 Pb15 32.5(5) . .
N222 Pb16 Pb15 85.8(5) . .
N101 Pb16 Pb15 96.4(5) . .
N221 Pb16 Pb15 51.3(5) . .
N102 Pb16 Pb15 153.6(6) . .
O212 Pb16 Pb15 51.0(4) . .
O312 Pb16 Pb15 122.3(5) 1_556 .
O92 Pb16 Pb12 84.3(5) . .
N222 Pb16 Pb12 149.5(4) . .
N101 Pb16 Pb12 109.5(5) . .
N221 Pb16 Pb12 86.5(3) . .
N102 Pb16 Pb12 128.6(6) . .
O212 Pb16 Pb12 27.7(3) . .
O312 Pb16 Pb12 112.9(4) 1_556 .
Pb15 Pb16 Pb12 66.37(4) . .
N1 C1 C2 122(2) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 119(2) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 120(2) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C5 120(2) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
N1 C5 C4 120.5(17) . .
N1 C5 C6 119.2(17) . .
C4 C5 C6 120.3(18) . .
N2 C6 C7 121.2(17) . .
N2 C6 C5 114.1(17) . .
C7 C6 C5 124.6(18) . .
C8 C7 C6 119(2) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C7 C8 C9 121(2) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C10 C9 C8 118(2) . .
C10 C9 H9 121.2 . .
C8 C9 H9 121.2 . .
N2 C10 C9 122.5(17) . .
N2 C10 C11 116.3(16) . .
C9 C10 C11 121.1(17) . .
O1 C11 N3 124.6(17) . .
O1 C11 C10 117.7(15) . .
N3 C11 C10 117.3(17) . .
N4 C12 N5 125.0(18) . .
N4 C12 C13 116.5(17) . .
N5 C12 C13 118.5(17) . .
N6 C13 C14 121.6(16) . .
N6 C13 C12 115.9(15) . .
C14 C13 C12 122.5(17) . .
C15 C14 C13 116.5(17) . .
C15 C14 H14 121.7 . .
C13 C14 H14 121.7 . .
N7 C15 C14 123.1(17) . .
N7 C15 C17 115.3(17) . .
C14 C15 C17 121.2(17) . .
N6 C16 N7 128.6(19) . .
N6 C16 H16 115.7 . .
N7 C16 H16 115.7 . .
N9 C17 N8 122(2) . .
N9 C17 C15 117.9(18) . .
N8 C17 C15 115(2) . .
O2 C18 N10 126.2(17) . .
O2 C18 C19 117.3(16) . .
N10 C18 C19 116.5(17) . .
N11 C19 C20 122.9(16) . .
N11 C19 C18 115.4(15) . .
C20 C19 C18 121.5(16) . .
C19 C20 C21 118.9(18) . .
C19 C20 H20 120.5 . .
C21 C20 H20 120.5 . .
C22 C21 C20 117.9(19) . .
C22 C21 H21 121.1 . .
C20 C21 H21 121.1 . .
C21 C22 C23 121.0(19) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
N11 C23 C22 119.6(16) . .
N11 C23 C24 116.6(16) . .
C22 C23 C24 123.8(17) . .
N12 C24 C25 117.4(16) . .
N12 C24 C23 118.4(16) . .
C25 C24 C23 124.2(17) . .
C26 C25 C24 121.2(19) . .
C26 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C27 C26 C25 119(2) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C26 C27 C28 120(2) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
N12 C28 C27 120(2) . .
N12 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C5 N1 C1 118.3(18) . .
C5 N1 Pb1 118.5(13) . .
C1 N1 Pb1 119.4(15) . .
C10 N2 C6 118.1(16) . .
C10 N2 Pb1 115.6(12) . .
C6 N2 Pb1 126.0(12) . .
C11 N3 N4 113.3(16) . .
C12 N4 N3 113.2(16) . .
C12 N4 Pb2 123.6(13) . .
N3 N4 Pb2 122.1(12) . .
C12 N5 H5A 120.0 . .
C12 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
C16 N6 C13 115.8(16) . .
C16 N6 Pb2 125.2(14) . .
C13 N6 Pb2 118.0(11) . .
C15 N7 C16 114.3(16) . .
C15 N7 Pb3 118.1(12) . .
C16 N7 Pb3 125.7(14) . .
C17 N8 H8A 120.0 . .
C17 N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
C17 N9 N10 113.9(16) . .
C17 N9 Pb3 127.9(13) . .
N10 N9 Pb3 118.0(12) . .
C18 N10 N9 111.5(16) . .
C19 N11 C23 119.5(16) . .
C19 N11 Pb4 121.1(12) . .
C23 N11 Pb4 116.8(12) . .
C28 N12 C24 122.3(17) . .
C28 N12 Pb4 116.8(14) . .
C24 N12 Pb4 120.9(12) . .
C11 O1 Pb1 125.9(11) . .
C11 O1 Pb2 115.6(11) . .
Pb1 O1 Pb2 117.0(7) . .
C18 O2 Pb3 121.3(12) . .
C18 O2 Pb4 121.5(12) . .
Pb3 O2 Pb4 114.8(7) . .
N31 C31 C32 121(2) . .
N31 C31 H31 119.5 . .
C32 C31 H31 119.5 . .
C33 C32 C31 117(2) . .
C33 C32 H32 121.5 . .
C31 C32 H32 121.5 . .
C32 C33 C34 123(2) . .
C32 C33 H33 118.6 . .
C34 C33 H33 118.6 . .
C33 C34 C35 119(2) . .
C33 C34 H34 120.3 . .
C35 C34 H34 120.3 . .
N31 C35 C34 118.5(17) . .
N31 C35 C36 118.4(16) . .
C34 C35 C36 123.1(18) . .
N32 C36 C37 120.2(16) . .
N32 C36 C35 115.2(16) . .
C37 C36 C35 124.6(17) . .
C38 C37 C36 119.7(19) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C37 C38 C39 121(2) . .
C37 C38 H38 119.3 . .
C39 C38 H38 119.3 . .
C40 C39 C38 117.5(19) . .
C40 C39 H39 121.3 . .
C38 C39 H39 121.3 . .
N32 C40 C39 121.7(16) . .
N32 C40 C41 115.0(15) . .
C39 C40 C41 123.2(16) . .
O31 C41 N33 124.8(16) . .
O31 C41 C40 118.0(15) . .
N33 C41 C40 117.0(16) . .
N34 C42 N35 122.4(17) . .
N34 C42 C43 117.0(16) . .
N35 C42 C43 120.2(16) . .
N36 C43 C44 121.4(15) . .
N36 C43 C42 116.3(15) . .
C44 C43 C42 122.3(16) . .
C45 C44 C43 115.5(17) . .
C45 C44 H44 122.2 . .
C43 C44 H44 122.2 . .
N37 C45 C44 122.8(16) . .
N37 C45 C47 114.2(15) . .
C44 C45 C47 122.8(16) . .
N36 C46 N37 124.7(18) . .
N36 C46 H46 117.6 . .
N37 C46 H46 117.6 . .
N39 C47 N38 123.3(17) . .
N39 C47 C45 118.4(16) . .
N38 C47 C45 118.4(17) . .
O32 C48 N40 126.1(16) . .
O32 C48 C49 118.5(15) . .
N40 C48 C49 115.2(16) . .
N41 C49 C50 124.0(16) . .
N41 C49 C48 114.0(15) . .
C50 C49 C48 121.7(16) . .
C49 C50 C51 117.9(17) . .
C49 C50 H50 121.0 . .
C51 C50 H50 121.0 . .
C52 C51 C50 117.2(18) . .
C52 C51 H51 121.4 . .
C50 C51 H51 121.4 . .
C51 C52 C53 122.0(18) . .
C51 C52 H52 119.0 . .
C53 C52 H52 119.0 . .
N41 C53 C52 119.4(16) . .
N41 C53 C54 116.8(15) . .
C52 C53 C54 123.4(16) . .
N42 C54 C55 116.3(16) . .
N42 C54 C53 118.1(15) . .
C55 C54 C53 124.2(17) . .
C56 C55 C54 120.9(18) . .
C56 C55 H55 119.5 . .
C54 C55 H55 119.5 . .
C57 C56 C55 120(2) . .
C57 C56 H56 119.9 . .
C55 C56 H56 119.9 . .
C56 C57 C58 118(2) . .
C56 C57 H57 120.8 . .
C58 C57 H57 120.8 . .
N42 C58 C57 121(2) . .
N42 C58 H58 119.7 . .
C57 C58 H58 119.7 . .
C35 N31 C31 121.3(17) . .
C35 N31 Pb5 115.7(13) . .
C31 N31 Pb5 119.3(15) . .
C36 N32 C40 119.1(15) . .
C36 N32 Pb5 124.1(12) . .
C40 N32 Pb5 114.7(11) . .
C41 N33 N34 112.3(15) . .
C42 N34 N33 115.5(16) . .
C42 N34 Pb6 119.2(13) . .
N33 N34 Pb6 121.0(11) . .
C42 N35 H35A 120.0 . .
C42 N35 H35B 120.0 . .
H35A N35 H35B 120.0 . .
C46 N36 C43 118.0(16) . .
C46 N36 Pb6 122.0(13) . .
C43 N36 Pb6 118.0(11) . .
C45 N37 C46 116.4(16) . .
C45 N37 Pb7 116.5(12) . .
C46 N37 Pb7 121.7(14) . .
C47 N38 H38A 120.0 . .
C47 N38 H38B 120.0 . .
H38A N38 H38B 120.0 . .
C47 N39 N40 114.6(15) . .
C47 N39 Pb7 126.7(13) . .
N40 N39 Pb7 113.9(11) . .
C48 N40 N39 112.9(15) . .
C49 N41 C53 118.6(15) . .
C49 N41 Pb8 118.5(13) . .
C53 N41 Pb8 116.5(12) . .
C58 N42 C54 122.5(17) . .
C58 N42 Pb8 117.0(15) . .
C54 N42 Pb8 119.1(12) . .
C41 O31 Pb5 122.7(12) . .
C41 O31 Pb6 115.1(11) . .
Pb5 O31 Pb6 113.2(6) . .
C48 O32 Pb7 117.9(12) . .
C48 O32 Pb8 118.7(11) . .
Pb7 O32 Pb8 116.4(6) . .
N61 C61 C62 118(3) . .
N61 C61 H61 121.0 . .
C62 C61 H61 121.0 . .
C63 C62 C61 120(3) . .
C63 C62 H62 120.1 . .
C61 C62 H62 120.1 . .
C64 C63 C62 120(3) . .
C64 C63 H63 120.2 . .
C62 C63 H63 120.2 . .
C63 C64 C65 120(3) . .
C63 C64 H64 120.0 . .
C65 C64 H64 120.0 . .
N61 C65 C64 118(3) . .
N61 C65 C66 125(3) . .
C64 C65 C66 117(3) . .
C67 C66 N62 120(3) . .
C67 C66 C65 130(3) . .
N62 C66 C65 109(3) . .
C66 C67 C68 119(3) . .
C66 C67 H67 120.4 . .
C68 C67 H67 120.4 . .
C69 C68 C67 121(3) . .
C69 C68 H68 119.4 . .
C67 C68 H68 119.4 . .
C68 C69 C70 121(3) . .
C68 C69 H69 119.7 . .
C70 C69 H69 119.7 . .
C71 C70 N62 117(3) . .
C71 C70 C69 126(3) . .
N62 C70 C69 117(3) . .
O61 C71 N63 123(2) . .
O61 C71 C70 121(2) . .
N63 C71 C70 116(3) . .
N64 C72 N65 126(3) . .
N64 C72 C73 117(3) . .
N65 C72 C73 117(3) . .
N66 C73 C74 124(2) . .
N66 C73 C72 115(2) . .
C74 C73 C72 120(2) . .
C75 C74 C73 114(3) . .
C75 C74 H74 123.2 . .
C73 C74 H74 123.2 . .
N67 C75 C74 121(3) . .
N67 C75 C77 118(3) . .
C74 C75 C77 121(3) . .
N67 C76 N66 126(3) . .
N67 C76 H76 117.0 . .
N66 C76 H76 117.0 . .
N69 C77 N68 132(3) . .
N69 C77 C75 110(3) . .
N68 C77 C75 117(3) . .
N70 C78 O62 125(3) . .
N70 C78 C79 123(3) . .
O62 C78 C79 112(3) . .
N71 C79 C80 130(3) . .
N71 C79 C78 117(3) . .
C80 C79 C78 113(3) . .
C79 C80 C81 113(3) . .
C79 C80 H80 123.5 . .
C81 C80 H80 123.5 . .
C80 C81 C82 120(3) . .
C80 C81 H81 119.9 . .
C82 C81 H81 119.9 . .
C83 C82 C81 116(3) . .
C83 C82 H82 121.8 . .
C81 C82 H82 121.8 . .
N71 C83 C84 123(3) . .
N71 C83 C82 122(3) . .
C84 C83 C82 114(3) . .
C83 C84 C85 132(3) . .
C83 C84 N72 113(2) . .
C85 C84 N72 113(3) . .
C86 C85 C84 127(3) . .
C86 C85 H85 116.7 . .
C84 C85 H85 116.7 . .
C85 C86 C87 118(3) . .
C85 C86 H86 121.1 . .
C87 C86 H86 121.1 . .
C86 C87 C88 120(4) . .
C86 C87 H87 120.0 . .
C88 C87 H87 120.0 . .
N72 C88 C87 122(4) . .
N72 C88 H88 118.9 . .
C87 C88 H88 118.9 . .
C65 N61 C61 124(3) . .
C65 N61 Pb9 117.7(19) . .
C61 N61 Pb9 119(2) . .
C70 N62 C66 121(3) . .
C70 N62 Pb9 114.9(19) . .
C66 N62 Pb9 121.3(18) . .
N64 N63 C71 114(2) . .
C72 N64 N63 111(3) . .
C72 N64 Pb10 127(2) . .
N63 N64 Pb10 117.5(16) . .
C72 N65 H65A 120.0 . .
C72 N65 H65B 120.0 . .
H65A N65 H65B 120.0 . .
C73 N66 C76 114(2) . .
C73 N66 Pb10 113.4(15) . .
C76 N66 Pb10 127.8(17) . .
C76 N67 C75 122(3) . .
C76 N67 Pb11 122(2) . .
C75 N67 Pb11 115.9(17) . .
C77 N68 H68A 120.0 . .
C77 N68 H68B 120.0 . .
H68A N68 H68B 120.0 . .
C77 N69 N70 110(3) . .
C77 N69 Pb11 124(2) . .
N70 N69 Pb11 119.1(18) . .
C78 N70 N69 115(3) . .
C79 N71 C83 118(3) . .
C79 N71 Pb12 117.0(18) . .
C83 N71 Pb12 120.0(19) . .
C88 N72 C84 120(3) . .
C88 N72 Pb12 120(2) . .
C84 N72 Pb12 118.8(18) . .
C71 O61 Pb10 118.5(15) . .
C71 O61 Pb9 117.3(15) . .
Pb10 O61 Pb9 119.3(8) . .
C78 O62 Pb12 122.7(17) . .
C78 O62 Pb11 113.7(17) . .
Pb12 O62 Pb11 111.0(8) . .
N91 C91 C92 124(3) . .
N91 C91 H91 118.1 . .
C92 C91 H91 118.1 . .
C93 C92 C91 117(3) . .
C93 C92 H92 121.3 . .
C91 C92 H92 121.3 . .
C92 C93 C94 119(3) . .
C92 C93 H93 120.6 . .
C94 C93 H93 120.6 . .
C95 C94 C93 118(3) . .
C95 C94 H94 121.2 . .
C93 C94 H94 121.2 . .
N91 C95 C94 123(3) . .
N91 C95 C96 117(3) . .
C94 C95 C96 120(3) . .
N92 C96 C97 122(3) . .
N92 C96 C95 115(2) . .
C97 C96 C95 123(3) . .
C96 C97 C98 120(3) . .
C96 C97 H97 119.8 . .
C98 C97 H97 119.8 . .
C99 C98 C97 118(3) . .
C99 C98 H98 121.1 . .
C97 C98 H98 121.1 . .
C100 C99 C98 119(3) . .
C100 C99 H99 120.6 . .
C98 C99 H99 120.6 . .
C99 C100 N92 122(3) . .
C99 C100 C101 121(3) . .
N92 C100 C101 116(2) . .
O91 C101 N93 127(3) . .
O91 C101 C100 119(2) . .
N93 C101 C100 114(3) . .
N94 C102 N95 124(3) . .
N94 C102 C103 113(3) . .
N95 C102 C103 123(3) . .
N96 C103 C104 121(3) . .
N96 C103 C102 119(3) . .
C104 C103 C102 120(3) . .
C105 C104 C103 120(3) . .
C105 C104 H104 119.8 . .
C103 C104 H104 119.8 . .
C104 C105 N97 118(3) . .
C104 C105 C107 132(3) . .
N97 C105 C107 110(3) . .
N97 C106 N96 123(3) . .
N97 C106 H106 118.4 . .
N96 C106 H106 118.4 . .
N99 C107 N98 130(3) . .
N99 C107 C105 121(3) . .
N98 C107 C105 109(3) . .
O92 C108 N100 126(3) . .
O92 C108 C109 121(3) . .
N100 C108 C109 112(3) . .
N101 C109 C110 128(3) . .
N101 C109 C108 111(3) . .
C110 C109 C108 120(3) . .
C109 C110 C111 111(3) . .
C109 C110 H110 124.3 . .
C111 C110 H110 124.3 . .
C112 C111 C110 122(4) . .
C112 C111 H111 118.9 . .
C110 C111 H111 118.9 . .
C111 C112 C113 123(4) . .
C111 C112 H112 118.6 . .
C113 C112 H112 118.6 . .
C112 C113 N101 118(3) . .
C112 C113 C114 129(3) . .
N101 C113 C114 113(3) . .
N102 C114 C115 122(3) . .
N102 C114 C113 118(3) . .
C115 C114 C113 119(3) . .
C116 C115 C114 120(4) . .
C116 C115 H115 120.0 . .
C114 C115 H115 120.0 . .
C115 C116 C117 124(4) . .
C115 C116 H116 118.1 . .
C117 C116 H116 118.1 . .
C116 C117 C118 115(4) . .
C116 C117 H117 122.4 . .
C118 C117 H117 122.4 . .
N102 C118 C117 123(4) . .
N102 C118 H118 118.7 . .
C117 C118 H118 118.7 . .
C95 N91 C91 119(2) . .
C95 N91 Pb13 120.7(18) . .
C91 N91 Pb13 120.2(19) . .
C96 N92 C100 119(2) . .
C96 N92 Pb13 120.1(17) . .
C100 N92 Pb13 118.2(17) . .
C101 N93 N94 111(2) . .
C102 N94 N93 111(2) . .
C102 N94 Pb14 130(2) . .
N93 N94 Pb14 117.3(16) . .
C102 N95 H95A 120.0 . .
C102 N95 H95B 120.0 . .
H95A N95 H95B 120.0 . .
C103 N96 C106 119(3) . .
C103 N96 Pb14 118(2) . .
C106 N96 Pb14 123.1(18) . .
C106 N97 C105 118(2) . .
C106 N97 Pb15 122.5(19) . .
C105 N97 Pb15 118.8(18) . .
C107 N98 H98A 120.0 . .
C107 N98 H98B 120.0 . .
H98A N98 H98B 120.0 . .
C107 N99 N100 111(3) . .
C107 N99 Pb15 123(2) . .
N100 N99 Pb15 126(2) . .
C108 N100 N99 109(3) . .
C109 N101 C113 117(3) . .
C109 N101 Pb16 118.8(18) . .
C113 N101 Pb16 125(2) . .
C118 N102 C114 116(3) . .
C118 N102 Pb16 120(2) . .
C114 N102 Pb16 114(2) . .
C101 O91 Pb14 120.9(18) . .
C101 O91 Pb13 119.9(18) . .
Pb14 O91 Pb13 115.9(9) . .
C108 O92 Pb16 122(2) . .
C108 O92 Pb15 117(2) . .
Pb16 O92 Pb15 117.1(9) . .
N121 C121 C122 121(2) . .
N121 C121 H121 119.3 . .
C122 C121 H121 119.3 . .
C123 C122 C121 118(2) . .
C123 C122 H122 120.9 . .
C121 C122 H122 120.9 . .
C122 C123 C124 122(2) . .
C122 C123 H123 119.0 . .
C124 C123 H123 119.0 . .
C123 C124 C125 118(2) . .
C123 C124 H124 120.8 . .
C125 C124 H124 120.8 . .
N121 C125 C124 121.0(17) . .
N121 C125 C126 118.7(17) . .
C124 C125 C126 120.3(18) . .
N122 C126 C127 121.0(17) . .
N122 C126 C125 114.9(16) . .
C127 C126 C125 124.1(17) . .
C128 C127 C126 118.3(19) . .
C128 C127 H127 120.8 . .
C126 C127 H127 120.8 . .
C127 C128 C129 122(2) . .
C127 C128 H128 118.9 . .
C129 C128 H128 118.9 . .
C130 C129 C128 118(2) . .
C130 C129 H129 121.2 . .
C128 C129 H129 121.2 . .
N122 C130 C129 121.6(17) . .
N122 C130 C131 116.8(17) . .
C129 C130 C131 121.5(17) . .
O121 C131 N123 125.8(17) . .
O121 C131 C130 117.3(16) . .
N123 C131 C130 116.5(17) . .
N124 C132 N125 123.6(17) . .
N124 C132 C133 116.0(16) . .
N125 C132 C133 120.5(16) . .
N126 C133 C134 122.7(16) . .
N126 C133 C132 116.6(14) . .
C134 C133 C132 120.6(16) . .
C135 C134 C133 115.5(17) . .
C135 C134 H134 122.3 . .
C133 C134 H134 122.3 . .
N127 C135 C134 123.2(16) . .
N127 C135 C137 113.9(16) . .
C134 C135 C137 122.7(17) . .
N126 C136 N127 126.9(18) . .
N126 C136 H136 116.6 . .
N127 C136 H136 116.6 . .
N129 C137 N128 123.7(18) . .
N129 C137 C135 118.4(17) . .
N128 C137 C135 117.8(17) . .
O122 C138 N130 127.0(16) . .
O122 C138 C139 118.3(15) . .
N130 C138 C139 114.2(16) . .
N131 C139 C140 124.3(16) . .
N131 C139 C138 114.4(15) . .
C140 C139 C138 121.1(16) . .
C139 C140 C141 118.3(18) . .
C139 C140 H140 120.9 . .
C141 C140 H140 120.9 . .
C142 C141 C140 118.2(19) . .
C142 C141 H141 120.9 . .
C140 C141 H141 120.9 . .
C141 C142 C143 120.3(18) . .
C141 C142 H142 119.8 . .
C143 C142 H142 119.8 . .
N131 C143 C142 120.6(16) . .
N131 C143 C144 115.5(15) . .
C142 C143 C144 123.8(16) . .
N132 C144 C145 117.9(16) . .
N132 C144 C143 119.7(15) . .
C145 C144 C143 122.4(16) . .
C146 C145 C144 119.7(18) . .
C146 C145 H145 120.2 . .
C144 C145 H145 120.2 . .
C147 C146 C145 120.9(19) . .
C147 C146 H146 119.5 . .
C145 C146 H146 119.5 . .
C146 C147 C148 119.2(19) . .
C146 C147 H147 120.4 . .
C148 C147 H147 120.4 . .
N132 C148 C147 119.4(18) . .
N132 C148 H148 120.3 . .
C147 C148 H148 120.3 . .
C125 N121 C121 119.1(18) . .
C125 N121 Pb1 123.0(13) . .
C121 N121 Pb1 117.7(15) . .
C130 N122 C126 119.2(16) . .
C130 N122 Pb1 121.5(13) . .
C126 N122 Pb1 115.6(13) . .
C131 N123 N124 113.9(16) . .
C132 N124 N123 112.6(15) . .
C132 N124 Pb5 125.0(15) . .
N123 N124 Pb5 113.3(11) . .
C132 N125 H12A 120.0 . .
C132 N125 H12B 120.0 . .
H12A N125 H12B 120.0 . .
C136 N126 C133 115.5(16) . .
C136 N126 Pb5 127.9(15) . .
C133 N126 Pb5 110.7(12) . .
C135 N127 C136 116.1(16) . .
C135 N127 Pb9 107.6(14) . .
C136 N127 Pb9 122.4(14) . .
C137 N128 H12C 120.0 . .
C137 N128 H12D 120.0 . .
H12C N128 H12D 120.0 . .
C137 N129 N130 118.2(16) . .
C137 N129 Pb9 122.6(14) . .
N130 N129 Pb9 116.9(11) . .
C138 N130 N129 110.9(15) . .
C139 N131 C143 118.0(15) . .
C139 N131 Pb13 121.4(12) . .
C143 N131 Pb13 119.2(11) . .
C148 N132 C144 122.7(17) . .
C148 N132 Pb13 117.3(13) . .
C144 N132 Pb13 120.0(12) . .
C131 O121 Pb5 119.1(11) . .
C131 O121 Pb1 119.6(11) . .
Pb5 O121 Pb1 121.3(6) . .
C138 O122 Pb9 121.7(11) . .
C138 O122 Pb13 120.7(11) . .
Pb9 O122 Pb13 116.4(6) . .
N151 C151 C152 122.4(19) . .
N151 C151 H151 118.8 . .
C152 C151 H151 118.8 . .
C153 C152 C151 118(2) . .
C153 C152 H152 120.9 . .
C151 C152 H152 120.9 . .
C152 C153 C154 121(2) . .
C152 C153 H153 119.7 . .
C154 C153 H153 119.7 . .
C153 C154 C155 120(2) . .
C153 C154 H154 119.8 . .
C155 C154 H154 119.8 . .
N151 C155 C154 120.1(17) . .
N151 C155 C156 118.8(17) . .
C154 C155 C156 121.1(18) . .
N152 C156 C157 121.0(16) . .
N152 C156 C155 114.5(16) . .
C157 C156 C155 123.8(17) . .
C158 C157 C156 119.4(19) . .
C158 C157 H157 120.3 . .
C156 C157 H157 120.3 . .
C157 C158 C159 121(2) . .
C157 C158 H158 119.5 . .
C159 C158 H158 119.5 . .
C160 C159 C158 118(2) . .
C160 C159 H159 121.1 . .
C158 C159 H159 121.1 . .
N152 C160 C159 122.5(17) . .
N152 C160 C161 117.0(16) . .
C159 C160 C161 120.4(17) . .
O151 C161 N153 125.0(17) . .
O151 C161 C160 116.3(15) . .
N153 C161 C160 118.5(17) . .
N154 C162 N155 124.4(18) . .
N154 C162 C163 115.8(17) . .
N155 C162 C163 118.8(17) . .
N156 C163 C164 121.5(16) . .
N156 C163 C162 116.4(15) . .
C164 C163 C162 121.8(16) . .
C165 C164 C163 116.4(17) . .
C165 C164 H164 121.8 . .
C163 C164 H164 121.8 . .
N157 C165 C164 122.8(15) . .
N157 C165 C167 115.2(15) . .
C164 C165 C167 122.0(16) . .
N156 C166 N157 126.4(19) . .
N156 C166 H166 116.8 . .
N157 C166 H166 116.8 . .
N159 C167 N158 121.6(17) . .
N159 C167 C165 118.8(16) . .
N158 C167 C165 119.5(17) . .
O152 C168 N160 126.2(16) . .
O152 C168 C169 117.5(15) . .
N160 C168 C169 116.4(15) . .
N161 C169 C170 123.3(15) . .
N161 C169 C168 116.0(15) . .
C170 C169 C168 120.7(15) . .
C169 C170 C171 117.7(18) . .
C169 C170 H170 121.1 . .
C171 C170 H170 121.1 . .
C172 C171 C170 118.4(19) . .
C172 C171 H171 120.8 . .
C170 C171 H171 120.8 . .
C171 C172 C173 120.9(17) . .
C171 C172 H172 119.5 . .
C173 C172 H172 119.5 . .
N161 C173 C172 118.9(15) . .
N161 C173 C174 117.1(15) . .
C172 C173 C174 123.9(15) . .
N162 C174 C175 117.8(16) . .
N162 C174 C173 118.6(16) . .
C175 C174 C173 123.6(17) . .
C176 C175 C174 120.4(18) . .
C176 C175 H175 119.8 . .
C174 C175 H175 119.8 . .
C177 C176 C175 120(2) . .
C177 C176 H176 120.1 . .
C175 C176 H176 120.1 . .
C176 C177 C178 120(2) . .
C176 C177 H177 120.0 . .
C178 C177 H177 120.0 . .
N162 C178 C177 119.1(18) . .
N162 C178 H178 120.4 . .
C177 C178 H178 120.4 . .
C155 N151 C151 118.2(17) . .
C155 N151 Pb2 123.2(12) . .
C151 N151 Pb2 118.5(14) . .
C160 N152 C156 118.0(16) . .
C160 N152 Pb2 120.9(13) . .
C156 N152 Pb2 118.2(12) . .
C161 N153 N154 112.2(16) . .
C162 N154 N153 115.0(16) . .
C162 N154 Pb6 125.6(14) . .
N153 N154 Pb6 116.7(11) . .
C162 N155 H15A 120.0 . .
C162 N155 H15B 120.0 . .
H15A N155 H15B 120.0 . .
C163 N156 C166 116.8(16) . .
C163 N156 Pb6 112.8(13) . .
C166 N156 Pb6 123.5(15) . .
C165 N157 C166 115.9(16) . .
C165 N157 Pb10 108.8(12) . .
C166 N157 Pb10 127.4(14) . .
C167 N158 H15C 120.0 . .
C167 N158 H15D 120.0 . .
H15C N158 H15D 120.0 . .
C167 N159 N160 114.0(15) . .
C167 N159 Pb10 122.5(14) . .
N160 N159 Pb10 113.2(11) . .
C168 N160 N159 112.3(15) . .
C169 N161 C173 120.2(15) . .
C169 N161 Pb14 121.2(12) . .
C173 N161 Pb14 115.2(11) . .
C178 N162 C174 122.8(17) . .
C178 N162 Pb14 117.9(14) . .
C174 N162 Pb14 118.9(12) . .
C161 O151 Pb6 123.8(11) . .
C161 O151 Pb2 119.1(12) . .
Pb6 O151 Pb2 110.5(6) . .
C168 O152 Pb10 120.4(11) . .
C168 O152 Pb14 117.7(11) . .
Pb10 O152 Pb14 115.4(6) . .
N181 C181 C182 122(2) . .
N181 C181 H181 118.9 . .
C182 C181 H181 118.9 . .
C183 C182 C181 118(2) . .
C183 C182 H182 121.2 . .
C181 C182 H182 121.2 . .
C182 C183 C184 121(2) . .
C182 C183 H183 119.6 . .
C184 C183 H183 119.6 . .
C183 C184 C185 120(2) . .
C183 C184 H184 119.9 . .
C185 C184 H184 119.9 . .
N181 C185 C184 119.4(18) . .
N181 C185 C186 118.4(18) . .
C184 C185 C186 122(2) . .
N182 C186 C187 122.1(17) . .
N182 C186 C185 114.4(17) . .
C187 C186 C185 123.4(18) . .
C188 C187 C186 118(2) . .
C188 C187 H187 121.2 . .
C186 C187 H187 121.2 . .
C187 C188 C189 122(2) . .
C187 C188 H188 118.8 . .
C189 C188 H188 118.8 . .
C190 C189 C188 117(2) . .
C190 C189 H189 121.3 . .
C188 C189 H189 121.3 . .
N182 C190 C189 121.6(18) . .
N182 C190 C191 116.1(16) . .
C189 C190 C191 121.7(17) . .
O181 C191 N183 126.2(17) . .
O181 C191 C190 116.6(16) . .
N183 C191 C190 117.2(17) . .
N184 C192 N185 125.4(19) . .
N184 C192 C193 115.8(16) . .
N185 C192 C193 118.6(17) . .
N186 C193 C194 122.2(16) . .
N186 C193 C192 116.4(15) . .
C194 C193 C192 121.3(16) . .
C195 C194 C193 115.5(17) . .
C195 C194 H194 122.2 . .
C193 C194 H194 122.2 . .
N187 C195 C194 124.0(16) . .
N187 C195 C197 114.8(16) . .
C194 C195 C197 121.2(16) . .
N186 C196 N187 127.8(19) . .
N186 C196 H196 116.1 . .
N187 C196 H196 116.1 . .
N189 C197 N188 125.3(18) . .
N189 C197 C195 117.8(17) . .
N188 C197 C195 116.8(17) . .
O182 C198 N190 125.8(16) . .
O182 C198 C199 118.7(15) . .
N190 C198 C199 115.0(16) . .
N191 C199 C200 124.3(16) . .
N191 C199 C198 113.8(15) . .
C200 C199 C198 121.9(16) . .
C199 C200 C201 117.7(17) . .
C199 C200 H200 121.2 . .
C201 C200 H200 121.2 . .
C202 C201 C200 118.5(17) . .
C202 C201 H201 120.7 . .
C200 C201 H201 120.7 . .
C201 C202 C203 119.6(17) . .
C201 C202 H202 120.2 . .
C203 C202 H202 120.2 . .
N191 C203 C202 121.2(15) . .
N191 C203 C204 115.6(15) . .
C202 C203 C204 123.2(15) . .
N192 C204 C205 118.6(16) . .
N192 C204 C203 117.8(15) . .
C205 C204 C203 123.6(16) . .
C206 C205 C204 120.6(19) . .
C206 C205 H205 119.7 . .
C204 C205 H205 119.7 . .
C207 C206 C205 119(2) . .
C207 C206 H206 120.5 . .
C205 C206 H206 120.5 . .
C206 C207 C208 120(2) . .
C206 C207 H207 120.1 . .
C208 C207 H207 120.1 . .
N192 C208 C207 120.8(19) . .
N192 C208 H208 119.6 . .
C207 C208 H208 119.6 . .
C185 N181 C181 119.2(18) . .
C185 N181 Pb3 120.2(13) . .
C181 N181 Pb3 120.5(15) . .
C190 N182 C186 118.3(16) . .
C190 N182 Pb3 118.3(15) . .
C186 N182 Pb3 115.2(14) . .
C191 N183 N184 113.1(16) . .
C192 N184 N183 114.3(16) . .
C192 N184 Pb7 122.7(16) . .
N183 N184 Pb7 113.4(12) . .
C192 N185 H18A 120.0 . .
C192 N185 H18B 120.0 . .
H18A N185 H18B 120.0 . .
C196 N186 C193 115.8(16) . .
C196 N186 Pb7 125.6(15) . .
C193 N186 Pb7 113.7(12) . .
C195 N187 C196 114.6(16) . .
C195 N187 Pb11 108.5(12) . .
C196 N187 Pb11 126.6(15) . .
C197 N188 H18C 120.0 . .
C197 N188 H18D 120.0 . .
H18C N188 H18D 120.0 . .
C197 N189 N190 116.5(16) . .
C197 N189 Pb11 126.4(14) . .
N190 N189 Pb11 115.1(11) . .
C198 N190 N189 112.7(16) . .
C199 N191 C203 117.8(15) . .
C199 N191 Pb15 121.7(12) . .
C203 N191 Pb15 118.7(11) . .
C208 N192 C204 120.6(16) . .
C208 N192 Pb15 116.7(14) . .
C204 N192 Pb15 121.4(12) . .
C191 O181 Pb7 120.3(12) . .
C191 O181 Pb3 118.0(12) . .
Pb7 O181 Pb3 114.7(8) . .
C198 O182 Pb11 121.8(11) . .
C198 O182 Pb15 117.2(12) . .
Pb11 O182 Pb15 113.8(6) . .
N211 C211 C212 122(2) . .
N211 C211 H211 118.8 . .
C212 C211 H211 118.8 . .
C213 C212 C211 117(2) . .
C213 C212 H212 121.5 . .
C211 C212 H212 121.5 . .
C212 C213 C214 121(2) . .
C212 C213 H213 119.3 . .
C214 C213 H213 119.3 . .
C213 C214 C215 121(2) . .
C213 C214 H214 119.6 . .
C215 C214 H214 119.6 . .
N211 C215 C214 118.5(18) . .
N211 C215 C216 118.2(17) . .
C214 C215 C216 123.1(19) . .
N212 C216 C217 120.7(17) . .
N212 C216 C215 114.7(17) . .
C217 C216 C215 124.6(18) . .
C218 C217 C216 120(2) . .
C218 C217 H217 120.1 . .
C216 C217 H217 120.1 . .
C217 C218 C219 121(2) . .
C217 C218 H218 119.6 . .
C219 C218 H218 119.6 . .
C220 C219 C218 118(2) . .
C220 C219 H219 121.1 . .
C218 C219 H219 121.1 . .
N212 C220 C219 122.0(17) . .
N212 C220 C221 115.2(16) . .
C219 C220 C221 122.7(17) . .
O211 C221 N213 125.1(17) . .
O211 C221 C220 117.7(16) . .
N213 C221 C220 117.0(17) . .
N214 C222 N215 125.8(18) . .
N214 C222 C223 115.2(17) . .
N215 C222 C223 118.9(17) . .
N216 C223 C224 121.4(16) . .
N216 C223 C222 116.8(16) . .
C224 C223 C222 121.5(17) . .
C225 C224 C223 115.2(17) . .
C225 C224 H224 122.4 . .
C223 C224 H224 122.4 . .
N217 C225 C224 124.0(16) . .
N217 C225 C227 113.0(15) . .
C224 C225 C227 123.0(17) . .
N216 C226 N217 126.4(19) . .
N216 C226 H226 116.8 . .
N217 C226 H226 116.8 . .
N219 C227 N218 123.1(18) . .
N219 C227 C225 117.8(16) . .
N218 C227 C225 119.1(17) . .
O212 C228 N220 127.4(16) . .
O212 C228 C229 117.1(15) . .
N220 C228 C229 115.4(15) . .
N221 C229 C230 124.3(16) . .
N221 C229 C228 115.2(15) . .
C230 C229 C228 120.5(16) . .
C229 C230 C231 117.5(18) . .
C229 C230 H230 121.3 . .
C231 C230 H230 121.3 . .
C232 C231 C230 118.9(19) . .
C232 C231 H231 120.6 . .
C230 C231 H231 120.6 . .
C231 C232 C233 120.5(19) . .
C231 C232 H232 119.8 . .
C233 C232 H232 119.8 . .
N221 C233 C232 119.8(16) . .
N221 C233 C234 116.3(15) . .
C232 C233 C234 123.8(16) . .
N222 C234 C235 120.1(16) . .
N222 C234 C233 118.2(16) . .
C235 C234 C233 121.6(16) . .
C236 C235 C234 119.8(18) . .
C236 C235 H235 120.1 . .
C234 C235 H235 120.1 . .
C235 C236 C237 119(2) . .
C235 C236 H236 120.7 . .
C237 C236 H236 120.7 . .
C236 C237 C238 120(2) . .
C236 C237 H237 119.9 . .
C238 C237 H237 119.9 . .
N222 C238 C237 121(2) . .
N222 C238 H238 119.5 . .
C237 C238 H238 119.5 . .
C215 N211 C211 119.7(18) . .
C215 N211 Pb4 121.6(13) . .
C211 N211 Pb4 118.2(15) . .
C220 N212 C216 118.7(16) . .
C220 N212 Pb4 121.0(13) . .
C216 N212 Pb4 119.0(13) . .
C221 N213 N214 112.7(17) . .
C222 N214 N213 116.1(16) . .
C222 N214 Pb8 127.3(13) . .
N213 N214 Pb8 116.1(12) . .
C222 N215 H21A 120.0 . .
C222 N215 H21B 120.0 . .
H21A N215 H21B 120.0 . .
C226 N216 C223 117.6(17) . .
C226 N216 Pb8 120.9(16) . .
C223 N216 Pb8 111.4(14) . .
C225 N217 C226 115.2(16) . .
C225 N217 Pb11 110.0(16) . .
C226 N217 Pb11 108.8(17) . .
C225 N217 Pb12 109.1(13) . .
C226 N217 Pb12 123.9(15) . .
Pb11 N217 Pb12 85.3(4) . .
C227 N218 H21C 120.0 . .
C227 N218 H21D 120.0 . .
H21C N218 H21D 120.0 . .
C227 N219 N220 112.9(16) . .
C227 N219 Pb12 126.3(15) . .
N220 N219 Pb12 114.0(11) . .
C228 N220 N219 112.1(15) . .
C229 N221 C233 119.0(15) . .
C229 N221 Pb16 122.2(14) . .
C233 N221 Pb16 112.3(12) . .
C238 N222 C234 119.6(17) . .
C238 N222 Pb16 118.4(14) . .
C234 N222 Pb16 120.6(12) . .
C221 O211 Pb8 121.6(11) . .
C221 O211 Pb4 120.2(12) . .
Pb8 O211 Pb4 114.6(7) . .
C228 O212 Pb12 120.8(11) . .
C228 O212 Pb16 119.1(11) . .
Pb12 O212 Pb16 118.2(5) . .
F302 C301 F301 108.3(12) . .
F302 C301 F303 107.2(12) . .
F301 C301 F303 106.8(12) . .
F302 C301 S301 112.1(14) . .
F301 C301 S301 112.2(15) . .
F303 C301 S301 109.9(13) . .
S301 O301 Pb1 131.2(12) . .
O303 S301 O302 113.5(9) . .
O303 S301 O301 112.6(9) . .
O302 S301 O301 112.6(9) . .
O303 S301 C301 107.2(11) . .
O302 S301 C301 107.7(12) . .
O301 S301 C301 102.4(10) . .
F305 C304 F304 107.2(18) . .
F305 C304 F306 104.4(17) . .
F304 C304 F306 106.4(18) . .
F305 C304 S304 113.2(15) . .
F304 C304 S304 112.0(16) . .
F306 C304 S304 113.0(15) . .
O306 S304 O305 113.4(13) . .
O306 S304 O304 116.6(13) . .
O305 S304 O304 114.4(13) . .
O306 S304 C304 105.5(11) . .
O305 S304 C304 103.6(11) . .
O304 S304 C304 101.0(11) . .
F308 C307 F307 110.7(19) . .
F308 C307 F309 109.7(19) . .
F307 C307 F309 104.9(18) . .
F308 C307 S307 110.1(16) . .
F307 C307 S307 111.0(16) . .
F309 C307 S307 110.3(16) . .
O309 S307 O308 114.5(17) . .
O309 S307 O307 115.5(18) . .
O308 S307 O307 116.7(17) . .
O309 S307 C307 103.7(15) . .
O308 S307 C307 102.8(13) . .
O307 S307 C307 100.5(14) . .
F311 C310 F310 110.1(19) . .
F311 C310 F312 105.2(18) . .
F310 C310 F312 105.2(18) . .
F311 C310 S310 112.6(16) . .
F310 C310 S310 112.4(16) . .
F312 C310 S310 110.8(15) . .
S310 O312 Pb16 120.9(13) . 1_554
O312 S310 O311 113.9(14) . .
O312 S310 O310 116.8(14) . .
O311 S310 O310 113.3(13) . .
O312 S310 C310 104.7(12) . .
O311 S310 C310 103.6(12) . .
O310 S310 C310 102.4(11) . .
F314 C313 F313 109.2(17) . .
F314 C313 F315 104.8(17) . .
F313 C313 F315 104.8(17) . .
F314 C313 S313 113.1(15) . .
F313 C313 S313 112.4(15) . .
F315 C313 S313 111.9(15) . .
O315 S313 O314 114.4(13) . .
O315 S313 O313 115.1(14) . .
O314 S313 O313 113.6(13) . .
O315 S313 C313 105.3(12) . .
O314 S313 C313 105.3(11) . .
O313 S313 C313 101.3(11) . .
F317 C316 F316 108.4(17) . .
F317 C316 F318 105.0(17) . .
F316 C316 F318 105.4(17) . .
F317 C316 S316 114.4(14) . .
F316 C316 S316 112.3(15) . .
F318 C316 S316 110.8(15) . .
O318 S316 O316 117.3(13) . .
O318 S316 O317 112.4(14) . .
O316 S316 O317 114.7(14) . .
O318 S316 C316 103.8(11) . .
O316 S316 C316 102.6(11) . .
O317 S316 C316 103.8(13) . .
F319 C319 F320 110.5(17) . .
F319 C319 F321 106.8(17) . .
F320 C319 F321 104.5(16) . .
F319 C319 S319 111.8(14) . .
F320 C319 S319 112.5(14) . .
F321 C319 S319 110.4(14) . .
S319 O319 Pb6 121.4(10) . .
S319 O321 Pb9 158.1(12) . .
O321 S319 O320 115.9(11) . .
O321 S319 O319 114.5(11) . .
O320 S319 O319 113.3(11) . .
O321 S319 C319 103.1(10) . .
O320 S319 C319 106.4(11) . .
O319 S319 C319 101.6(10) . .
F323 C322 F322 108.5(17) . .
F323 C322 F324 108.4(17) . .
F322 C322 F324 105.5(17) . .
F323 C322 S322 112.4(15) . .
F322 C322 S322 111.7(15) . .
F324 C322 S322 110.1(14) . .
S322 O323 Pb7 104.9(12) . .
O324 S322 O322 118.0(14) . .
O324 S322 O323 109.0(13) . .
O322 S322 O323 116.4(14) . .
O324 S322 C322 104.8(12) . .
O322 S322 C322 101.7(11) . .
O323 S322 C322 105.2(12) . .
F326 C325 F325 112(2) . .
F326 C325 F327 107(2) . .
F325 C325 F327 105.3(19) . .
F326 C325 S325 109.7(18) . .
F325 C325 S325 112.5(17) . .
F327 C325 S325 109.7(17) . .
O327 S325 O326 113.0(14) . .
O327 S325 O325 117.2(15) . .
O326 S325 O325 111.6(15) . .
O327 S325 C325 106.9(12) . .
O326 S325 C325 102.8(12) . .
O325 S325 C325 103.7(13) . .
F329 C328 F328 110(2) . .
F329 C328 F330 107(2) . .
F328 C328 F330 107(2) . .
F329 C328 S328 113.2(18) . .
F328 C328 S328 111.0(18) . .
F330 C328 S328 108.3(17) . .
O330 S328 O329 113.0(16) . .
O330 S328 O328 117.7(17) . .
O329 S328 O328 114.1(16) . .
O330 S328 C328 106.0(14) . .
O329 S328 C328 103.8(14) . .
O328 S328 C328 99.9(13) . .
F331 C331 F332 111.0(17) . .
F331 C331 F333 107.1(17) . .
F332 C331 F333 106.6(16) . .
F331 C331 S331 110.1(14) . .
F332 C331 S331 110.4(14) . .
F333 C331 S331 111.4(13) . .
S331 O331 Pb5 111.7(11) . .
O333 S331 O332 115.8(12) . .
O333 S331 O331 113.6(13) . .
O332 S331 O331 111.8(12) . .
O333 S331 C331 108.5(11) . .
O332 S331 C331 108.4(10) . .
O331 S331 C331 97.0(11) . .
F334 C334 F335 108(2) . .
F334 C334 F336 108(2) . .
F335 C334 F336 101.5(19) . .
F334 C334 S334 113.2(18) . .
F335 C334 S334 113.7(18) . .
F336 C334 S334 111.3(16) . .
S334 O334 Pb11 160.6(17) . .
S334 O335 Pb8 151(2) . .
O336 S334 O335 116.7(17) . .
O336 S334 O334 116.8(17) . .
O335 S334 O334 111.7(16) . .
O336 S334 C334 105.1(15) . .
O335 S334 C334 102.2(14) . .
O334 S334 C334 101.7(12) . .
F338 C337 F337 110.3(19) . .
F338 C337 F339 108.5(19) . .
F337 C337 F339 106.0(18) . .
F338 C337 S337 110.7(16) . .
F337 C337 S337 110.5(15) . .
F339 C337 S337 110.7(16) . .
O339 S337 O337 117.3(15) . .
O339 S337 O338 114.0(14) . .
O337 S337 O338 112.0(15) . .
O339 S337 C337 106.2(11) . .
O337 S337 C337 103.6(13) . .
O338 S337 C337 101.7(13) . .
F341 C340 F340 113(2) . .
F341 C340 F342 105.7(19) . .
F340 C340 F342 108(2) . .
F341 C340 S340 111.4(17) . .
F340 C340 S340 107.9(18) . .
F342 C340 S340 110.7(17) . .
O342 S340 O341 114.1(17) . .
O342 S340 O340 119.5(18) . .
O341 S340 O340 113.8(17) . .
O342 S340 C340 102.1(14) . .
O341 S340 C340 104.6(15) . .
O340 S340 C340 99.4(14) . .
F344 C343 F343 112(2) . .
F344 C343 F345 104.6(19) . .
F343 C343 F345 104.6(19) . .
F344 C343 S343 113.4(18) . .
F343 C343 S343 109.9(17) . .
F345 C343 S343 111.8(16) . .
O345 S343 O344 112.8(17) . .
O345 S343 O343 117.7(17) . .
O344 S343 O343 113.6(17) . .
O345 S343 C343 107.5(15) . .
O344 S343 C343 103.1(15) . .
O343 S343 C343 99.9(14) . .
F347 C346 F346 108.1(13) . .
F347 C346 F348 107.2(12) . .
F346 C346 F348 106.8(12) . .
F347 C346 S346 112.5(16) . .
F346 C346 S346 112.2(16) . .
F348 C346 S346 109.8(14) . .
O348 S346 O347 113.2(10) . .
O348 S346 O346 112.5(10) . .
O347 S346 O346 112.4(10) . .
O348 S346 C346 107.5(12) . .
O347 S346 C346 107.9(13) . .
O346 S346 C346 102.5(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.420(15) .
Pb1 N121 2.451(19) .
Pb1 N122 2.625(19) .
Pb1 N2 2.664(19) .
Pb1 O301 2.668(18) .
Pb1 O121 2.771(14) .
Pb1 N1 2.804(19) .
Pb1 Pb2 4.244(2) .
Pb2 N4 2.428(19) .
Pb2 N151 2.474(18) .
Pb2 N6 2.555(17) .
Pb2 O1 2.556(15) .
Pb2 N152 2.622(19) .
Pb2 O151 2.772(15) .
Pb2 Pb6 4.3210(18) .
Pb3 O2 2.437(16) .
Pb3 N181 2.509(19) .
Pb3 N182 2.58(2) .
Pb3 N9 2.596(19) .
Pb3 O181 2.707(17) .
Pb3 O13W 2.71(3) .
Pb3 N7 2.862(18) .
Pb3 Pb4 4.260(2) .
Pb3 Pb7 4.2734(19) .
Pb4 N12 2.519(18) .
Pb4 N211 2.55(2) .
Pb4 N11 2.597(19) .
Pb4 N212 2.60(2) .
Pb4 O2 2.620(16) .
Pb4 O211 2.641(15) .
Pb4 Pb8 4.2209(19) .
Pb5 O121 2.272(14) .
Pb5 O31 2.370(15) .
Pb5 N124 2.498(19) .
Pb5 N32 2.595(17) .
Pb5 N31 2.823(18) .
Pb5 N126 2.891(18) .
Pb5 O331 3.06(2) .
Pb5 Pb6 4.124(2) .
Pb6 O151 2.482(15) .
Pb6 N34 2.503(18) .
Pb6 N36 2.535(17) .
Pb6 O31 2.567(14) .
Pb6 N154 2.72(2) .
Pb6 O319 2.756(17) .
Pb6 N156 2.949(18) .
Pb7 O181 2.366(17) .
Pb7 O32 2.393(15) .
Pb7 N39 2.579(17) .
Pb7 N184 2.64(2) .
Pb7 O2W 2.89(3) .
Pb7 N37 2.895(18) .
Pb7 N186 2.932(18) .
Pb7 O323 2.97(3) .
Pb7 Pb8 4.272(2) .
Pb8 O211 2.372(15) .
Pb8 N42 2.558(18) .
Pb8 N214 2.60(2) .
Pb8 N41 2.600(18) .
Pb8 O32 2.632(15) .
Pb8 O335 2.80(2) .
Pb8 N216 2.870(19) .
Pb9 O122 2.360(14) .
Pb9 O61 2.585(18) .
Pb9 N62 2.59(3) .
Pb9 N129 2.59(2) .
Pb9 N61 2.60(2) .
Pb9 N127 2.951(18) .
Pb9 O321 2.955(15) .
Pb9 Pb13 4.2130(17) .
Pb9 Pb10 4.326(2) .
Pb10 O152 2.325(13) .
Pb10 O61 2.427(19) .
Pb10 N64 2.53(2) .
Pb10 N159 2.581(18) .
Pb10 N66 2.88(2) .
Pb10 O3W 2.94(3) .
Pb10 N157 3.024(16) .
Pb10 Pb14 4.2584(18) .
Pb11 O182 2.399(14) .
Pb11 N69 2.47(3) .
Pb11 O62 2.541(19) .
Pb11 N67 2.59(2) .
Pb11 N189 2.63(2) .
Pb11 O334 2.703(18) .
Pb11 N217 3.02(2) .
Pb11 N187 3.054(18) .
Pb11 Pb12 4.142(2) .
Pb11 Pb15 4.2744(19) .
Pb12 O212 2.321(13) .
Pb12 O62 2.49(2) .
Pb12 N219 2.598(19) .
Pb12 N71 2.63(2) .
Pb12 N72 2.72(3) .
Pb12 O1W 2.92(2) .
Pb12 O6W 3.08(3) 2_667
Pb12 N217 3.086(18) .
Pb12 Pb16 4.3997(19) .
Pb13 N132 2.550(17) .
Pb13 O91 2.58(2) .
Pb13 N131 2.584(17) .
Pb13 N92 2.59(2) .
Pb13 O122 2.594(14) .
Pb13 N91 2.59(2) .
Pb13 Pb14 4.231(2) .
Pb14 O91 2.41(2) .
Pb14 N162 2.505(18) .
Pb14 N161 2.574(17) .
Pb14 N94 2.58(3) .
Pb14 O152 2.708(13) .
Pb14 O8W 2.85(3) .
Pb14 N96 2.87(2) .
Pb15 N99 2.44(3) .
Pb15 O92 2.56(2) .
Pb15 N192 2.562(17) .
Pb15 N97 2.59(2) .
Pb15 N191 2.617(17) .
Pb15 O182 2.700(14) .
Pb15 Pb16 4.234(2) .
Pb16 O92 2.40(2) .
Pb16 N222 2.459(17) .
Pb16 N101 2.61(3) .
Pb16 N221 2.64(2) .
Pb16 N102 2.79(3) .
Pb16 O212 2.798(13) .
Pb16 O312 2.86(2) 1_556
C1 N1 1.336(19) .
C1 C2 1.40(2) .
C1 H1 0.9500 .
C2 C3 1.30(2) .
C2 H2 0.9500 .
C3 C4 1.35(2) .
C3 H3 0.9500 .
C4 C5 1.39(2) .
C4 H4 0.9500 .
C5 N1 1.32(2) .
C5 C6 1.48(2) .
C6 N2 1.361(19) .
C6 C7 1.37(2) .
C7 C8 1.35(2) .
C7 H7 0.9500 .
C8 C9 1.38(2) .
C8 H8 0.9500 .
C9 C10 1.37(2) .
C9 H9 0.9500 .
C10 N2 1.356(19) .
C10 C11 1.49(2) .
C11 O1 1.299(18) .
C11 N3 1.315(18) .
C12 N4 1.287(18) .
C12 N5 1.346(19) .
C12 C13 1.49(2) .
C13 N6 1.323(19) .
C13 C14 1.401(19) .
C14 C15 1.38(2) .
C14 H14 0.9500 .
C15 N7 1.317(19) .
C15 C17 1.49(2) .
C16 N6 1.313(18) .
C16 N7 1.344(18) .
C16 H16 0.9500 .
C17 N9 1.305(19) .
C17 N8 1.34(2) .
C18 O2 1.284(18) .
C18 N10 1.299(19) .
C18 C19 1.514(19) .
C19 N11 1.322(18) .
C19 C20 1.37(2) .
C20 C21 1.40(2) .
C20 H20 0.9500 .
C21 C22 1.37(2) .
C21 H21 0.9500 .
C22 C23 1.39(2) .
C22 H22 0.9500 .
C23 N11 1.365(18) .
C23 C24 1.47(2) .
C24 N12 1.333(19) .
C24 C25 1.42(2) .
C25 C26 1.35(2) .
C25 H25 0.9500 .
C26 C27 1.34(2) .
C26 H26 0.9500 .
C27 C28 1.40(2) .
C27 H27 0.9500 .
C28 N12 1.325(19) .
C28 H28 0.9500 .
N3 N4 1.391(17) .
N5 H5A 0.8800 .
N5 H5B 0.8800 .
N8 H8A 0.8800 .
N8 H8B 0.8800 .
N9 N10 1.404(17) .
C31 N31 1.329(19) .
C31 C32 1.40(2) .
C31 H31 0.9500 .
C32 C33 1.30(2) .
C32 H32 0.9500 .
C33 C34 1.35(2) .
C33 H33 0.9500 .
C34 C35 1.39(2) .
C34 H34 0.9500 .
C35 N31 1.316(19) .
C35 C36 1.48(2) .
C36 N32 1.365(19) .
C36 C37 1.37(2) .
C37 C38 1.35(2) .
C37 H37 0.9500 .
C38 C39 1.38(2) .
C38 H38 0.9500 .
C39 C40 1.37(2) .
C39 H39 0.9500 .
C40 N32 1.365(18) .
C40 C41 1.49(2) .
C41 O31 1.308(18) .
C41 N33 1.321(18) .
C42 N34 1.275(18) .
C42 N35 1.348(19) .
C42 C43 1.482(19) .
C43 N36 1.320(18) .
C43 C44 1.404(19) .
C44 C45 1.39(2) .
C44 H44 0.9500 .
C45 N37 1.315(19) .
C45 C47 1.48(2) .
C46 N36 1.317(18) .
C46 N37 1.344(18) .
C46 H46 0.9500 .
C47 N39 1.300(18) .
C47 N38 1.34(2) .
C48 O32 1.286(17) .
C48 N40 1.296(18) .
C48 C49 1.517(19) .
C49 N41 1.325(18) .
C49 C50 1.36(2) .
C50 C51 1.41(2) .
C50 H50 0.9500 .
C51 C52 1.36(2) .
C51 H51 0.9500 .
C52 C53 1.38(2) .
C52 H52 0.9500 .
C53 N41 1.362(17) .
C53 C54 1.469(19) .
C54 N42 1.334(18) .
C54 C55 1.42(2) .
C55 C56 1.34(2) .
C55 H55 0.9500 .
C56 C57 1.34(2) .
C56 H56 0.9500 .
C57 C58 1.39(2) .
C57 H57 0.9500 .
C58 N42 1.312(19) .
C58 H58 0.9500 .
N33 N34 1.392(17) .
N35 H35A 0.8800 .
N35 H35B 0.8800 .
N38 H38A 0.8800 .
N38 H38B 0.8800 .
N39 N40 1.400(17) .
C61 N61 1.33(3) .
C61 C62 1.40(4) .
C61 H61 0.9500 .
C62 C63 1.35(4) .
C62 H62 0.9500 .
C63 C64 1.33(4) .
C63 H63 0.9500 .
C64 C65 1.41(4) .
C64 H64 0.9500 .
C65 N61 1.31(4) .
C65 C66 1.48(4) .
C66 C67 1.32(4) .
C66 N62 1.41(4) .
C67 C68 1.43(4) .
C67 H67 0.9500 .
C68 C69 1.33(4) .
C68 H68 0.9500 .
C69 C70 1.41(4) .
C69 H69 0.9500 .
C70 C71 1.38(4) .
C70 N62 1.39(4) .
C71 O61 1.31(3) .
C71 N63 1.37(3) .
C72 N64 1.27(3) .
C72 N65 1.32(4) .
C72 C73 1.52(4) .
C73 N66 1.36(3) .
C73 C74 1.44(4) .
C74 C75 1.43(4) .
C74 H74 0.9500 .
C75 N67 1.32(3) .
C75 C77 1.51(4) .
C76 N67 1.29(3) .
C76 N66 1.37(3) .
C76 H76 0.9500 .
C77 N69 1.26(4) .
C77 N68 1.35(4) .
C78 N70 1.23(3) .
C78 O62 1.35(3) .
C78 C79 1.57(4) .
C79 N71 1.29(3) .
C79 C80 1.39(4) .
C80 C81 1.40(4) .
C80 H80 0.9500 .
C81 C82 1.49(4) .
C81 H81 0.9500 .
C82 C83 1.41(4) .
C82 H82 0.9500 .
C83 N71 1.33(3) .
C83 C84 1.38(4) .
C84 C85 1.38(4) .
C84 N72 1.45(4) .
C85 C86 1.33(4) .
C85 H85 0.9500 .
C86 C87 1.34(4) .
C86 H86 0.9500 .
C87 C88 1.39(5) .
C87 H87 0.9500 .
C88 N72 1.32(4) .
C88 H88 0.9500 .
N63 N64 1.37(3) .
N65 H65A 0.8800 .
N65 H65B 0.8800 .
N68 H68A 0.8800 .
N68 H68B 0.8800 .
N69 N70 1.41(3) .
C91 N91 1.30(3) .
C91 C92 1.41(4) .
C91 H91 0.9500 .
C92 C93 1.36(4) .
C92 H92 0.9500 .
C93 C94 1.41(4) .
C93 H93 0.9500 .
C94 C95 1.40(4) .
C94 H94 0.9500 .
C95 N91 1.29(3) .
C95 C96 1.55(4) .
C96 N92 1.31(3) .
C96 C97 1.36(4) .
C97 C98 1.39(4) .
C97 H97 0.9500 .
C98 C99 1.38(4) .
C98 H98 0.9500 .
C99 C100 1.36(4) .
C99 H99 0.9500 .
C100 N92 1.38(3) .
C100 C101 1.46(4) .
C101 O91 1.29(3) .
C101 N93 1.32(3) .
C102 N94 1.32(3) .
C102 N95 1.35(4) .
C102 C103 1.48(4) .
C103 N96 1.28(4) .
C103 C104 1.43(4) .
C104 C105 1.31(4) .
C104 H104 0.9500 .
C105 N97 1.40(4) .
C105 C107 1.57(4) .
C106 N97 1.34(3) .
C106 N96 1.35(3) .
C106 H106 0.9500 .
C107 N99 1.26(4) .
C107 N98 1.32(4) .
C108 O92 1.25(4) .
C108 N100 1.33(4) .
C108 C109 1.53(4) .
C109 N101 1.33(4) .
C109 C110 1.41(4) .
C110 C111 1.43(5) .
C110 H110 0.9500 .
C111 C112 1.31(5) .
C111 H111 0.9500 .
C112 C113 1.38(5) .
C112 H112 0.9500 .
C113 N101 1.41(4) .
C113 C114 1.46(5) .
C114 N102 1.34(4) .
C114 C115 1.40(5) .
C115 C116 1.26(5) .
C115 H115 0.9500 .
C116 C117 1.31(5) .
C116 H116 0.9500 .
C117 C118 1.49(5) .
C117 H117 0.9500 .
C118 N102 1.30(4) .
C118 H118 0.9500 .
N93 N94 1.44(3) .
N95 H95A 0.8800 .
N95 H95B 0.8800 .
N98 H98A 0.8800 .
N98 H98B 0.8800 .
N99 N100 1.39(3) .
C121 N121 1.332(19) .
C121 C122 1.41(2) .
C121 H121 0.9500 .
C122 C123 1.30(2) .
C122 H122 0.9500 .
C123 C124 1.35(2) .
C123 H123 0.9500 .
C124 C125 1.39(2) .
C124 H124 0.9500 .
C125 N121 1.314(19) .
C125 C126 1.48(2) .
C126 N122 1.365(19) .
C126 C127 1.37(2) .
C127 C128 1.35(2) .
C127 H127 0.9500 .
C128 C129 1.37(2) .
C128 H128 0.9500 .
C129 C130 1.37(2) .
C129 H129 0.9500 .
C130 N122 1.349(19) .
C130 C131 1.49(2) .
C131 O121 1.294(18) .
C131 N123 1.311(18) .
C132 N124 1.287(18) .
C132 N125 1.344(19) .
C132 C133 1.483(19) .
C133 N126 1.328(18) .
C133 C134 1.406(19) .
C134 C135 1.38(2) .
C134 H134 0.9500 .
C135 N127 1.310(19) .
C135 C137 1.49(2) .
C136 N126 1.323(18) .
C136 N127 1.345(18) .
C136 H136 0.9500 .
C137 N129 1.298(18) .
C137 N128 1.34(2) .
C138 O122 1.292(17) .
C138 N130 1.297(18) .
C138 C139 1.509(19) .
C139 N131 1.322(18) .
C139 C140 1.37(2) .
C140 C141 1.41(2) .
C140 H140 0.9500 .
C141 C142 1.37(2) .
C141 H141 0.9500 .
C142 C143 1.39(2) .
C142 H142 0.9500 .
C143 N131 1.372(17) .
C143 C144 1.469(19) .
C144 N132 1.335(18) .
C144 C145 1.41(2) .
C145 C146 1.35(2) .
C145 H145 0.9500 .
C146 C147 1.34(2) .
C146 H146 0.9500 .
C147 C148 1.40(2) .
C147 H147 0.9500 .
C148 N132 1.331(19) .
C148 H148 0.9500 .
N123 N124 1.380(17) .
N125 H12A 0.8800 .
N125 H12B 0.8800 .
N128 H12C 0.8800 .
N128 H12D 0.8800 .
N129 N130 1.398(17) .
C151 N151 1.332(19) .
C151 C152 1.41(2) .
C151 H151 0.9500 .
C152 C153 1.30(2) .
C152 H152 0.9500 .
C153 C154 1.35(2) .
C153 H153 0.9500 .
C154 C155 1.39(2) .
C154 H154 0.9500 .
C155 N151 1.322(19) .
C155 C156 1.48(2) .
C156 N152 1.361(19) .
C156 C157 1.38(2) .
C157 C158 1.35(2) .
C157 H157 0.9500 .
C158 C159 1.38(2) .
C158 H158 0.9500 .
C159 C160 1.37(2) .
C159 H159 0.9500 .
C160 N152 1.358(19) .
C160 C161 1.49(2) .
C161 O151 1.293(18) .
C161 N153 1.324(18) .
C162 N154 1.281(18) .
C162 N155 1.354(19) .
C162 C163 1.49(2) .
C163 N156 1.320(19) .
C163 C164 1.405(19) .
C164 C165 1.380(19) .
C164 H164 0.9500 .
C165 N157 1.316(18) .
C165 C167 1.487(19) .
C166 N156 1.325(19) .
C166 N157 1.348(18) .
C166 H166 0.9500 .
C167 N159 1.298(18) .
C167 N158 1.331(19) .
C168 O152 1.291(17) .
C168 N160 1.293(18) .
C168 C169 1.511(19) .
C169 N161 1.314(17) .
C169 C170 1.37(2) .
C170 C171 1.41(2) .
C170 H170 0.9500 .
C171 C172 1.36(2) .
C171 H171 0.9500 .
C172 C173 1.388(19) .
C172 H172 0.9500 .
C173 N161 1.357(17) .
C173 C174 1.468(19) .
C174 N162 1.332(19) .
C174 C175 1.41(2) .
C175 C176 1.35(2) .
C175 H175 0.9500 .
C176 C177 1.34(2) .
C176 H176 0.9500 .
C177 C178 1.40(2) .
C177 H177 0.9500 .
C178 N162 1.321(19) .
C178 H178 0.9500 .
N153 N154 1.398(17) .
N155 H15A 0.8800 .
N155 H15B 0.8800 .
N158 H15C 0.8800 .
N158 H15D 0.8800 .
N159 N160 1.404(17) .
C181 N181 1.334(19) .
C181 C182 1.40(2) .
C181 H181 0.9500 .
C182 C183 1.30(2) .
C182 H182 0.9500 .
C183 C184 1.35(2) .
C183 H183 0.9500 .
C184 C185 1.39(2) .
C184 H184 0.9500 .
C185 N181 1.31(2) .
C185 C186 1.48(2) .
C186 N182 1.363(19) .
C186 C187 1.37(2) .
C187 C188 1.35(2) .
C187 H187 0.9500 .
C188 C189 1.38(2) .
C188 H188 0.9500 .
C189 C190 1.37(2) .
C189 H189 0.9500 .
C190 N182 1.357(19) .
C190 C191 1.50(2) .
C191 O181 1.299(18) .
C191 N183 1.314(18) .
C192 N184 1.285(18) .
C192 N185 1.340(19) .
C192 C193 1.483(19) .
C193 N186 1.322(19) .
C193 C194 1.403(19) .
C194 C195 1.38(2) .
C194 H194 0.9500 .
C195 N187 1.313(18) .
C195 C197 1.49(2) .
C196 N186 1.321(18) .
C196 N187 1.342(18) .
C196 H196 0.9500 .
C197 N189 1.290(19) .
C197 N188 1.33(2) .
C198 O182 1.282(18) .
C198 N190 1.297(18) .
C198 C199 1.515(19) .
C199 N191 1.325(18) .
C199 C200 1.36(2) .
C200 C201 1.41(2) .
C200 H200 0.9500 .
C201 C202 1.37(2) .
C201 H201 0.9500 .
C202 C203 1.39(2) .
C202 H202 0.9500 .
C203 N191 1.364(17) .
C203 C204 1.472(19) .
C204 N192 1.333(18) .
C204 C205 1.41(2) .
C205 C206 1.35(2) .
C205 H205 0.9500 .
C206 C207 1.34(2) .
C206 H206 0.9500 .
C207 C208 1.39(2) .
C207 H207 0.9500 .
C208 N192 1.327(19) .
C208 H208 0.9500 .
N183 N184 1.390(17) .
N185 H18A 0.8800 .
N185 H18B 0.8800 .
N188 H18C 0.8800 .
N188 H18D 0.8800 .
N189 N190 1.403(17) .
C211 N211 1.336(19) .
C211 C212 1.41(2) .
C211 H211 0.9500 .
C212 C213 1.30(2) .
C212 H212 0.9500 .
C213 C214 1.35(2) .
C213 H213 0.9500 .
C214 C215 1.39(2) .
C214 H214 0.9500 .
C215 N211 1.32(2) .
C215 C216 1.48(2) .
C216 N212 1.366(19) .
C216 C217 1.37(2) .
C217 C218 1.36(2) .
C217 H217 0.9500 .
C218 C219 1.39(2) .
C218 H218 0.9500 .
C219 C220 1.37(2) .
C219 H219 0.9500 .
C220 N212 1.363(19) .
C220 C221 1.49(2) .
C221 O211 1.300(18) .
C221 N213 1.318(19) .
C222 N214 1.282(18) .
C222 N215 1.349(19) .
C222 C223 1.48(2) .
C223 N216 1.317(19) .
C223 C224 1.411(19) .
C224 C225 1.38(2) .
C224 H224 0.9500 .
C225 N217 1.319(18) .
C225 C227 1.49(2) .
C226 N216 1.315(19) .
C226 N217 1.341(18) .
C226 H226 0.9500 .
C227 N219 1.299(19) .
C227 N218 1.33(2) .
C228 O212 1.290(17) .
C228 N220 1.301(18) .
C228 C229 1.507(19) .
C229 N221 1.324(18) .
C229 C230 1.36(2) .
C230 C231 1.41(2) .
C230 H230 0.9500 .
C231 C232 1.37(2) .
C231 H231 0.9500 .
C232 C233 1.39(2) .
C232 H232 0.9500 .
C233 N221 1.367(17) .
C233 C234 1.464(19) .
C234 N222 1.332(18) .
C234 C235 1.41(2) .
C235 C236 1.35(2) .
C235 H235 0.9500 .
C236 C237 1.35(2) .
C236 H236 0.9500 .
C237 C238 1.39(2) .
C237 H237 0.9500 .
C238 N222 1.327(19) .
C238 H238 0.9500 .
N213 N214 1.387(17) .
N215 H21A 0.8800 .
N215 H21B 0.8800 .
N218 H21C 0.8800 .
N218 H21D 0.8800 .
N219 N220 1.396(17) .
C301 F302 1.327(12) .
C301 F301 1.335(12) .
C301 F303 1.344(12) .
C301 S301 1.776(15) .
O301 S301 1.455(11) .
O302 S301 1.445(11) .
O303 S301 1.441(11) .
C304 F305 1.326(16) .
C304 F304 1.334(16) .
C304 F306 1.346(16) .
C304 S304 1.794(16) .
O304 S304 1.448(13) .
O305 S304 1.443(13) .
O306 S304 1.422(13) .
C307 F308 1.319(16) .
C307 F307 1.328(16) .
C307 F309 1.349(16) .
C307 S307 1.793(17) .
O307 S307 1.454(15) .
O308 S307 1.439(14) .
O309 S307 1.427(14) .
C310 F311 1.320(16) .
C310 F310 1.334(16) .
C310 F312 1.358(16) .
C310 S310 1.791(16) .
O310 S310 1.453(13) .
O311 S310 1.451(13) .
O312 S310 1.428(13) .
O312 Pb16 2.86(2) 1_554
C313 F314 1.326(16) .
C313 F313 1.336(16) .
C313 F315 1.354(16) .
C313 S313 1.791(16) .
O313 S313 1.457(13) .
O314 S313 1.448(13) .
O315 S313 1.424(13) .
C316 F317 1.327(16) .
C316 F316 1.336(16) .
C316 F318 1.357(16) .
C316 S316 1.794(16) .
O316 S316 1.445(13) .
O317 S316 1.454(14) .
O318 S316 1.429(13) .
C319 F319 1.325(16) .
C319 F320 1.329(16) .
C319 F321 1.352(15) .
C319 S319 1.791(16) .
O319 S319 1.457(12) .
O320 S319 1.439(13) .
O321 S319 1.430(12) .
C322 F323 1.323(16) .
C322 F322 1.337(16) .
C322 F324 1.353(15) .
C322 S322 1.779(16) .
O322 S322 1.441(13) .
O323 S322 1.456(13) .
O324 S322 1.440(13) .
C325 F326 1.320(17) .
C325 F325 1.332(17) .
C325 F327 1.350(17) .
C325 S325 1.779(17) .
O325 S325 1.454(14) .
O326 S325 1.451(14) .
O327 S325 1.427(13) .
C328 F329 1.321(17) .
C328 F328 1.328(17) .
C328 F330 1.345(17) .
C328 S328 1.787(17) .
O328 S328 1.460(14) .
O329 S328 1.453(14) .
O330 S328 1.421(14) .
C331 F331 1.332(16) .
C331 F332 1.337(16) .
C331 F333 1.342(15) .
C331 S331 1.777(16) .
O331 S331 1.485(13) .
O332 S331 1.435(13) .
O333 S331 1.410(13) .
C334 F334 1.328(16) .
C334 F335 1.331(17) .
C334 F336 1.347(16) .
C334 S334 1.799(17) .
O334 S334 1.449(14) .
O335 S334 1.449(14) .
O336 S334 1.411(14) .
C337 F338 1.325(16) .
C337 F337 1.328(16) .
C337 F339 1.342(16) .
C337 S337 1.780(17) .
O337 S337 1.435(14) .
O338 S337 1.464(14) .
O339 S337 1.423(13) .
C340 F341 1.319(16) .
C340 F340 1.326(17) .
C340 F342 1.341(16) .
C340 S340 1.794(17) .
O340 S340 1.457(14) .
O341 S340 1.448(15) .
O342 S340 1.427(14) .
C343 F344 1.323(17) .
C343 F343 1.330(17) .
C343 F345 1.355(16) .
C343 S343 1.791(17) .
O343 S343 1.461(14) .
O344 S343 1.452(15) .
O345 S343 1.423(14) .
C346 F347 1.328(13) .
C346 F346 1.336(13) .
C346 F348 1.345(12) .
C346 S346 1.775(15) .
O346 S346 1.455(11) .
O347 S346 1.445(11) .
O348 S346 1.442(11) .
O6W Pb12 3.08(3) 2_667
