#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:18:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179684 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/06/7000623.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_7000623
loop_
_publ_author_name
'Zhou, Binbin'
'Denning, Mark S.'
'Jones, Carl'
'Goicoechea, Jose M.'
_publ_section_title
;
 Reductive cleavage of Zn--C bonds by group 14 Zintl anions: synthesis
 and characterisation of [E9ZnR]3− (E = Ge, Sn, Pb; R = Mes,
 iPr)
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1571
_journal_page_last               1578
_journal_paper_doi               10.1039/b815122a
_journal_year                    2009
_chemical_formula_moiety
'6(C18 H36 K N2 O6), 2(C3 H7 Pb9 Zn), C2 H8 N2'
_chemical_formula_sum            'C116 H238 K6 N14 O36 Pb18 Zn2'
_chemical_formula_weight         6498.28
_chemical_name_common            (K-(2,2,2-crypt))6(Pb9Zn(iPr))2*en
_chemical_name_systematic
;
[K-(2,2,2-crypt)]6[Pb9Zn(iPr)]2*en
;
_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                112.1484(3)
_cell_angle_beta                 100.0104(3)
_cell_angle_gamma                92.2170(3)
_cell_formula_units_Z            2
_cell_length_a                   14.08810(10)
_cell_length_b                   25.57220(20)
_cell_length_c                   27.13480(20)
_cell_measurement_temperature    100(2)
_cell_volume                     8858.10(12)
_computing_cell_refinement
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54321
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.09
_exptl_absorpt_coefficient_mu    17.501
_exptl_absorpt_correction_T_max  0.3349
_exptl_absorpt_correction_T_min  0.1448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark purple/black'
_exptl_crystal_density_diffrn    2.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5938
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.196
_refine_diff_density_min         -4.999
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1729
_refine_ls_number_reflns         30777
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0779P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                23264
_reflns_number_total             30777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815122a.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8858.104(116)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000623
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb11 Pb 0.61934(3) 0.274257(17) -0.101217(16) 0.02265(10) Uani 1 1 d . . .
Pb13 Pb 0.56624(3) 0.338601(16) 0.009988(17) 0.02196(10) Uani 1 1 d . . .
Pb14 Pb 0.79257(3) 0.328542(16) -0.005668(16) 0.01817(10) Uani 1 1 d . . .
Pb15 Pb 0.73864(3) 0.186118(16) -0.076631(16) 0.01815(10) Uani 1 1 d . . .
Pb12 Pb 0.51415(3) 0.199100(17) -0.057813(16) 0.02184(10) Uani 1 1 d . . .
Pb17 Pb 0.73430(3) 0.343271(15) 0.102823(15) 0.01787(10) Uani 1 1 d . . .
Pb18 Pb 0.85771(3) 0.239854(16) 0.041825(16) 0.01855(10) Uani 1 1 d . . .
Pb19 Pb 0.66027(3) 0.148933(15) 0.004974(16) 0.01892(10) Uani 1 1 d . . .
Pb16 Pb 0.53914(3) 0.253837(16) 0.065097(16) 0.02042(10) Uani 1 1 d . . .
Zn11 Zn 0.72733(9) 0.23544(5) 0.10979(5) 0.0221(3) Uani 1 1 d . . .
C11 C 0.7504(7) 0.2134(4) 0.1755(4) 0.015(2) Uani 1 1 d U . .
H11 H 0.7297 0.2438 0.2063 0.018 Uiso 1 1 calc R . .
C12 C 0.8576(8) 0.2092(5) 0.1930(5) 0.031(3) Uani 1 1 d . . .
H12A H 0.8955 0.2454 0.2008 0.047 Uiso 1 1 calc R . .
H12B H 0.8790 0.1788 0.1637 0.047 Uiso 1 1 calc R . .
H12C H 0.8675 0.2006 0.2257 0.047 Uiso 1 1 calc R . .
C13 C 0.6903(8) 0.1585(5) 0.1632(5) 0.033(3) Uani 1 1 d . . .
H13A H 0.6217 0.1622 0.1522 0.049 Uiso 1 1 calc R . .
H13B H 0.6995 0.1496 0.1957 0.049 Uiso 1 1 calc R . .
H13C H 0.7105 0.1279 0.1336 0.049 Uiso 1 1 calc R . .
Pb1 Pb 0.34928(3) 0.232493(16) 0.616655(16) 0.01833(10) Uani 1 1 d . . .
Pb3 Pb 0.17737(3) 0.173250(15) 0.520490(16) 0.01649(9) Uani 1 1 d . . .
Pb4 Pb 0.40647(3) 0.166726(15) 0.507471(16) 0.01641(9) Uani 1 1 d . . .
Pb5 Pb 0.45059(3) 0.311185(15) 0.575925(16) 0.01778(10) Uani 1 1 d . . .
Pb2 Pb 0.21969(3) 0.314506(15) 0.587556(16) 0.01702(10) Uani 1 1 d . . .
Pb7 Pb 0.24267(3) 0.157716(15) 0.412997(15) 0.01547(9) Uani 1 1 d . . .
Pb8 Pb 0.43144(3) 0.251601(15) 0.452324(16) 0.01675(9) Uani 1 1 d . . .
Pb9 Pb 0.30335(3) 0.351782(15) 0.507131(16) 0.01643(10) Uani 1 1 d . . .
Pb6 Pb 0.10861(3) 0.257780(16) 0.469226(16) 0.01751(10) Uani 1 1 d . . .
Zn1 Zn 0.24124(9) 0.26265(5) 0.40269(5) 0.0208(3) Uani 1 1 d . . .
C1 C 0.2022(8) 0.2820(4) 0.3369(4) 0.023(2) Uani 1 1 d . . .
H21 H 0.2142 0.2497 0.3044 0.028 Uiso 1 1 calc R . .
C2 C 0.2614(9) 0.3350(5) 0.3423(5) 0.035(3) Uani 1 1 d . . .
H22A H 0.3305 0.3297 0.3476 0.053 Uiso 1 1 calc R . .
H22B H 0.2499 0.3673 0.3736 0.053 Uiso 1 1 calc R . .
H22C H 0.2424 0.3424 0.3093 0.053 Uiso 1 1 calc R . .
C3 C 0.0906(8) 0.2883(5) 0.3279(5) 0.029(3) Uani 1 1 d . . .
H23A H 0.0540 0.2530 0.3238 0.044 Uiso 1 1 calc R . .
H23B H 0.0710 0.2959 0.2950 0.044 Uiso 1 1 calc R . .
H23C H 0.0773 0.3199 0.3592 0.044 Uiso 1 1 calc R . .
K1 K 0.70799(15) 0.02038(9) 0.32246(9) 0.0153(5) Uani 1 1 d . . .
K2 K 0.73475(16) 0.51351(9) 0.81327(9) 0.0171(5) Uani 1 1 d . . .
K3 K 0.26638(16) 0.55250(9) 0.59292(9) 0.0191(5) Uani 1 1 d . . .
K4 K 0.77292(16) -0.05714(9) -0.10215(9) 0.0189(5) Uani 1 1 d . . .
K5 K -0.15346(15) 0.15840(9) 0.63781(9) 0.0172(5) Uani 1 1 d . . .
K6 K 0.16147(15) 0.33671(8) -0.12956(9) 0.0146(4) Uani 1 1 d . . .
N11 N 0.5520(6) -0.0602(3) 0.3288(4) 0.021(2) Uani 1 1 d . . .
N12 N 0.8641(6) 0.1012(3) 0.3166(3) 0.0174(19) Uani 1 1 d . . .
N21 N 0.5971(6) 0.4308(3) 0.8309(3) 0.021(2) Uani 1 1 d . . .
N22 N 0.8742(6) 0.5943(4) 0.7938(4) 0.025(2) Uani 1 1 d . . .
N31 N 0.2134(7) 0.5273(4) 0.6873(4) 0.025(2) Uani 1 1 d . . .
N32 N 0.3155(6) 0.5825(4) 0.5008(4) 0.020(2) Uani 1 1 d . . .
N41 N 0.7190(7) -0.0543(4) 0.0000(4) 0.024(2) Uani 1 1 d . . .
N42 N 0.8296(6) -0.0608(4) -0.2043(4) 0.024(2) Uani 1 1 d . . .
N51 N -0.1103(6) 0.1001(4) 0.7133(4) 0.020(2) Uani 1 1 d . . .
N52 N -0.1808(6) 0.2167(4) 0.5603(3) 0.022(2) Uani 1 1 d . . .
N61 N 0.1622(6) 0.2584(4) -0.0694(4) 0.023(2) Uani 1 1 d . . .
N62 N 0.1572(6) 0.4134(3) -0.1914(3) 0.0191(19) Uani 1 1 d . . .
O11 O 0.6191(5) -0.0747(3) 0.2282(3) 0.0248(17) Uani 1 1 d . . .
O12 O 0.7468(5) 0.0113(3) 0.2214(3) 0.0194(16) Uani 1 1 d . . .
O13 O 0.7516(5) -0.0344(3) 0.3951(3) 0.0205(16) Uani 1 1 d . . .
O14 O 0.9033(5) 0.0278(3) 0.3786(3) 0.0149(15) Uani 1 1 d . . .
O15 O 0.5318(5) 0.0580(3) 0.3462(3) 0.0188(16) Uani 1 1 d . . .
O16 O 0.6867(5) 0.1376(3) 0.3558(3) 0.0183(16) Uani 1 1 d . . .
O21 O 0.7884(5) 0.4800(3) 0.9021(3) 0.0262(18) Uani 1 1 d . . .
O22 O 0.9245(5) 0.5443(3) 0.8765(3) 0.0258(17) Uani 1 1 d . . .
O23 O 0.5473(5) 0.5397(3) 0.8264(3) 0.0231(17) Uani 1 1 d . . .
O24 O 0.6831(5) 0.6212(3) 0.8221(3) 0.0252(17) Uani 1 1 d . . .
O25 O 0.6849(6) 0.4022(3) 0.7334(3) 0.0273(18) Uani 1 1 d . . .
O26 O 0.7944(5) 0.4821(3) 0.7090(3) 0.0246(17) Uani 1 1 d . . .
O31 O 0.4140(5) 0.5358(3) 0.6694(3) 0.0233(17) Uani 1 1 d . . .
O32 O 0.4584(5) 0.5495(3) 0.5765(3) 0.0206(16) Uani 1 1 d . . .
O33 O 0.1678(6) 0.6294(3) 0.6680(3) 0.0307(19) Uani 1 1 d . . .
O34 O 0.2271(5) 0.6614(3) 0.5874(3) 0.0232(17) Uani 1 1 d . . .
O35 O 0.1265(5) 0.4631(3) 0.5705(3) 0.0267(18) Uani 1 1 d . . .
O36 O 0.1558(5) 0.4945(3) 0.4848(3) 0.0242(17) Uani 1 1 d . . .
O41 O 0.8300(6) -0.1411(3) -0.0626(3) 0.0285(18) Uani 1 1 d . . .
O42 O 0.8516(5) -0.1549(3) -0.1677(3) 0.0240(17) Uani 1 1 d . . .
O43 O 0.8506(6) 0.0311(3) -0.0043(3) 0.0277(18) Uani 1 1 d . . .
O44 O 0.9303(5) 0.0249(3) -0.0941(3) 0.0236(17) Uani 1 1 d . . .
O45 O 0.5743(5) -0.0694(3) -0.1002(3) 0.0261(18) Uani 1 1 d . . .
O46 O 0.6318(5) -0.0507(3) -0.1871(3) 0.0217(17) Uani 1 1 d . . .
O51 O 0.0353(5) 0.1598(3) 0.6834(3) 0.0169(15) Uani 1 1 d . . .
O52 O -0.0308(5) 0.2551(3) 0.6623(3) 0.0186(16) Uani 1 1 d . . .
O53 O -0.2233(5) 0.1979(3) 0.7355(3) 0.0224(17) Uani 1 1 d . . .
O54 O -0.2931(5) 0.2322(3) 0.6486(3) 0.0265(18) Uani 1 1 d . . .
O55 O -0.2338(5) 0.0452(3) 0.6030(3) 0.0288(19) Uani 1 1 d . . .
O56 O -0.2321(5) 0.0965(3) 0.5270(3) 0.0294(19) Uani 1 1 d . . .
O61 O -0.0131(5) 0.2715(3) -0.1390(3) 0.0224(17) Uani 1 1 d . . .
O62 O -0.0164(5) 0.3630(3) -0.1754(3) 0.0233(17) Uani 1 1 d . . .
O63 O 0.2797(5) 0.2506(3) -0.1498(3) 0.0244(17) Uani 1 1 d . . .
O64 O 0.2563(5) 0.3096(3) -0.2164(3) 0.0163(15) Uani 1 1 d . . .
O65 O 0.2299(5) 0.3807(3) -0.0186(3) 0.0250(17) Uani 1 1 d . . .
O66 O 0.2652(6) 0.4455(3) -0.0819(3) 0.0291(19) Uani 1 1 d . . .
C101 C 0.5355(9) -0.1122(4) 0.2794(5) 0.031(3) Uani 1 1 d . . .
H10A H 0.4745 -0.1344 0.2770 0.038 Uiso 1 1 calc R . .
H10B H 0.5892 -0.1355 0.2819 0.038 Uiso 1 1 calc R . .
C102 C 0.5289(8) -0.1002(5) 0.2284(5) 0.028(3) Uani 1 1 d . . .
H10C H 0.5101 -0.1362 0.1960 0.034 Uiso 1 1 calc R . .
H10D H 0.4786 -0.0746 0.2270 0.034 Uiso 1 1 calc R . .
C103 C 0.6153(9) -0.0627(5) 0.1813(4) 0.032(3) Uani 1 1 d . . .
H10E H 0.5727 -0.0326 0.1823 0.038 Uiso 1 1 calc R . .
H10F H 0.5883 -0.0972 0.1484 0.038 Uiso 1 1 calc R . .
C104 C 0.7139(10) -0.0438(5) 0.1791(5) 0.038(3) Uani 1 1 d U . .
H10G H 0.7586 -0.0714 0.1836 0.046 Uiso 1 1 calc R . .
H10H H 0.7139 -0.0420 0.1433 0.046 Uiso 1 1 calc R . .
C105 C 0.8417(9) 0.0313(5) 0.2204(5) 0.031(3) Uani 1 1 d . . .
H10I H 0.8456 0.0284 0.1834 0.038 Uiso 1 1 calc R . .
H10J H 0.8900 0.0086 0.2314 0.038 Uiso 1 1 calc R . .
C106 C 0.8613(9) 0.0922(4) 0.2597(5) 0.026(3) Uani 1 1 d . . .
H10K H 0.9242 0.1084 0.2571 0.031 Uiso 1 1 calc R . .
H10L H 0.8104 0.1134 0.2485 0.031 Uiso 1 1 calc R . .
C107 C 0.5859(8) -0.0744(5) 0.3769(5) 0.028(3) Uani 1 1 d . . .
H10M H 0.5770 -0.0425 0.4100 0.033 Uiso 1 1 calc R . .
H10N H 0.5447 -0.1084 0.3733 0.033 Uiso 1 1 calc R . .
C108 C 0.6890(8) -0.0856(4) 0.3841(5) 0.028(3) Uani 1 1 d . . .
H10O H 0.7049 -0.0981 0.4147 0.034 Uiso 1 1 calc R . .
H10P H 0.6996 -0.1164 0.3508 0.034 Uiso 1 1 calc R . .
C109 C 0.8502(7) -0.0422(4) 0.4091(5) 0.022(2) Uani 1 1 d . . .
H10Q H 0.8693 -0.0720 0.3779 0.026 Uiso 1 1 calc R . .
H10R H 0.8593 -0.0547 0.4399 0.026 Uiso 1 1 calc R . .
C110 C 0.9121(8) 0.0130(4) 0.4249(5) 0.024(3) Uani 1 1 d . . .
H11A H 0.8906 0.0433 0.4548 0.029 Uiso 1 1 calc R . .
H11B H 0.9807 0.0091 0.4376 0.029 Uiso 1 1 calc R . .
C111 C 0.9625(7) 0.0798(4) 0.3913(4) 0.021(2) Uani 1 1 d . . .
H11C H 1.0300 0.0775 0.4075 0.026 Uiso 1 1 calc R . .
H11D H 0.9375 0.1118 0.4179 0.026 Uiso 1 1 calc R . .
C112 C 0.9603(7) 0.0897(5) 0.3403(4) 0.021(2) Uani 1 1 d . . .
H11E H 1.0088 0.1223 0.3480 0.025 Uiso 1 1 calc R . .
H11F H 0.9799 0.0558 0.3130 0.025 Uiso 1 1 calc R . .
C113 C 0.4608(7) -0.0347(4) 0.3342(5) 0.025(3) Uani 1 1 d . . .
H11G H 0.4207 -0.0546 0.3498 0.031 Uiso 1 1 calc R . .
H11H H 0.4243 -0.0400 0.2977 0.031 Uiso 1 1 calc R . .
C114 C 0.4778(8) 0.0281(4) 0.3700(4) 0.022(2) Uani 1 1 d . . .
H11I H 0.4148 0.0434 0.3739 0.026 Uiso 1 1 calc R . .
H11J H 0.5144 0.0338 0.4066 0.026 Uiso 1 1 calc R . .
C115 C 0.5320(7) 0.1177(4) 0.3729(4) 0.020(2) Uani 1 1 d . . .
H11K H 0.5615 0.1299 0.4119 0.024 Uiso 1 1 calc R . .
H11L H 0.4645 0.1274 0.3698 0.024 Uiso 1 1 calc R . .
C116 C 0.5885(7) 0.1481(4) 0.3478(4) 0.019(2) Uani 1 1 d . . .
H11M H 0.5609 0.1346 0.3084 0.022 Uiso 1 1 calc R . .
H11N H 0.5842 0.1894 0.3645 0.022 Uiso 1 1 calc R . .
C117 C 0.7430(8) 0.1701(4) 0.3362(5) 0.022(2) Uani 1 1 d . . .
H11O H 0.7362 0.2110 0.3544 0.027 Uiso 1 1 calc R . .
H11P H 0.7194 0.1586 0.2966 0.027 Uiso 1 1 calc R . .
C118 C 0.8477(7) 0.1604(4) 0.3474(5) 0.021(2) Uani 1 1 d . . .
H11Q H 0.8875 0.1864 0.3378 0.025 Uiso 1 1 calc R . .
H11R H 0.8692 0.1696 0.3868 0.025 Uiso 1 1 calc R . .
C201 C 0.6323(8) 0.4280(4) 0.8837(4) 0.023(2) Uani 1 1 d . . .
H20A H 0.5993 0.3934 0.8841 0.028 Uiso 1 1 calc R . .
H20B H 0.6134 0.4612 0.9121 0.028 Uiso 1 1 calc R . .
C202 C 0.7386(9) 0.4273(4) 0.8981(5) 0.029(3) Uani 1 1 d U . .
H20C H 0.7555 0.4231 0.9333 0.035 Uiso 1 1 calc R . .
H20D H 0.7592 0.3947 0.8700 0.035 Uiso 1 1 calc R . .
C203 C 0.8898(8) 0.4822(5) 0.9202(5) 0.027(3) Uani 1 1 d . . .
H20E H 0.9170 0.4522 0.8928 0.033 Uiso 1 1 calc R . .
H20F H 0.9033 0.4765 0.9548 0.033 Uiso 1 1 calc R . .
C204 C 0.9350(8) 0.5414(5) 0.9286(5) 0.029(3) Uani 1 1 d . . .
H20G H 0.9017 0.5712 0.9523 0.035 Uiso 1 1 calc R . .
H20H H 1.0046 0.5473 0.9460 0.035 Uiso 1 1 calc R . .
C205 C 0.9691(10) 0.5988(5) 0.8832(5) 0.038(3) Uani 1 1 d . . .
H20I H 1.0364 0.6059 0.9044 0.045 Uiso 1 1 calc R . .
H20J H 0.9323 0.6294 0.9029 0.045 Uiso 1 1 calc R . .
C206 C 0.9694(8) 0.5982(5) 0.8264(5) 0.030(3) Uani 1 1 d . . .
H20K H 1.0081 0.6332 0.8305 0.036 Uiso 1 1 calc R . .
H20L H 1.0023 0.5655 0.8065 0.036 Uiso 1 1 calc R . .
C207 C 0.5001(7) 0.4494(5) 0.8269(5) 0.024(2) Uani 1 1 d . . .
H20M H 0.4605 0.4306 0.8436 0.029 Uiso 1 1 calc R . .
H20N H 0.4691 0.4368 0.7880 0.029 Uiso 1 1 calc R . .
C208 C 0.4994(8) 0.5136(4) 0.8543(4) 0.020(2) Uani 1 1 d . . .
H20O H 0.4318 0.5230 0.8531 0.023 Uiso 1 1 calc R . .
H20P H 0.5331 0.5274 0.8929 0.023 Uiso 1 1 calc R . .
C209 C 0.5365(8) 0.5991(4) 0.8470(5) 0.021(2) Uani 1 1 d . . .
H20Q H 0.5704 0.6178 0.8855 0.025 Uiso 1 1 calc R . .
H20R H 0.4670 0.6049 0.8446 0.025 Uiso 1 1 calc R . .
C210 C 0.5816(8) 0.6242(5) 0.8117(5) 0.030(3) Uani 1 1 d . . .
H21A H 0.5533 0.6022 0.7727 0.037 Uiso 1 1 calc R . .
H21B H 0.5684 0.6642 0.8209 0.037 Uiso 1 1 calc R . .
C211 C 0.7289(9) 0.6477(5) 0.7935(5) 0.030(3) Uani 1 1 d . . .
H21C H 0.7105 0.6866 0.8021 0.036 Uiso 1 1 calc R . .
H21D H 0.7080 0.6258 0.7539 0.036 Uiso 1 1 calc R . .
C212 C 0.8372(9) 0.6498(4) 0.8104(5) 0.033(3) Uani 1 1 d . . .
H21E H 0.8693 0.6732 0.7948 0.039 Uiso 1 1 calc R . .
H21F H 0.8556 0.6690 0.8505 0.039 Uiso 1 1 calc R . .
C213 C 0.5932(9) 0.3739(4) 0.7879(5) 0.029(3) Uani 1 1 d . . .
H21G H 0.5334 0.3506 0.7853 0.035 Uiso 1 1 calc R . .
H21H H 0.6493 0.3553 0.7982 0.035 Uiso 1 1 calc R . .
C214 C 0.5947(9) 0.3752(5) 0.7319(5) 0.033(3) Uani 1 1 d . . .
H21I H 0.5845 0.3359 0.7040 0.039 Uiso 1 1 calc R . .
H21J H 0.5417 0.3960 0.7222 0.039 Uiso 1 1 calc R . .
C215 C 0.6917(8) 0.3953(5) 0.6799(4) 0.024(3) Uani 1 1 d . . .
H21K H 0.6401 0.4137 0.6651 0.029 Uiso 1 1 calc R . .
H21L H 0.6833 0.3544 0.6562 0.029 Uiso 1 1 calc R . .
C216 C 0.7910(9) 0.4224(4) 0.6814(4) 0.028(3) Uani 1 1 d . . .
H21M H 0.8427 0.4077 0.7007 0.033 Uiso 1 1 calc R . .
H21N H 0.8012 0.4131 0.6440 0.033 Uiso 1 1 calc R . .
C217 C 0.8845(8) 0.5103(5) 0.7096(5) 0.026(3) Uani 1 1 d . . .
H21O H 0.8952 0.4997 0.6721 0.031 Uiso 1 1 calc R . .
H21P H 0.9389 0.4994 0.7308 0.031 Uiso 1 1 calc R . .
C218 C 0.8784(8) 0.5735(5) 0.7356(5) 0.031(3) Uani 1 1 d . . .
H21Q H 0.9357 0.5941 0.7316 0.037 Uiso 1 1 calc R . .
H21R H 0.8199 0.5827 0.7158 0.037 Uiso 1 1 calc R . .
C301 C 0.3032(8) 0.5267(5) 0.7226(5) 0.027(3) Uani 1 1 d U . .
H30A H 0.2886 0.5062 0.7455 0.033 Uiso 1 1 calc R . .
H30B H 0.3286 0.5663 0.7472 0.033 Uiso 1 1 calc R . .
C302 C 0.3807(8) 0.4996(5) 0.6937(5) 0.028(3) Uani 1 1 d U . .
H30C H 0.4350 0.4949 0.7196 0.033 Uiso 1 1 calc R . .
H30D H 0.3544 0.4617 0.6653 0.033 Uiso 1 1 calc R . .
C303 C 0.4971(7) 0.5173(4) 0.6475(5) 0.024(3) Uani 1 1 d . . .
H30E H 0.4812 0.4783 0.6191 0.029 Uiso 1 1 calc R . .
H30F H 0.5501 0.5167 0.6764 0.029 Uiso 1 1 calc R . .
C304 C 0.5290(8) 0.5574(4) 0.6234(4) 0.025(3) Uani 1 1 d . . .
H30G H 0.5350 0.5971 0.6501 0.030 Uiso 1 1 calc R . .
H30H H 0.5930 0.5494 0.6137 0.030 Uiso 1 1 calc R . .
C305 C 0.4852(8) 0.5860(5) 0.5505(4) 0.023(2) Uani 1 1 d . . .
H30I H 0.5527 0.5821 0.5451 0.027 Uiso 1 1 calc R . .
H30J H 0.4814 0.6262 0.5736 0.027 Uiso 1 1 calc R . .
C306 C 0.4166(8) 0.5692(5) 0.4966(5) 0.027(3) Uani 1 1 d . . .
H30K H 0.4419 0.5889 0.4756 0.032 Uiso 1 1 calc R . .
H30L H 0.4152 0.5278 0.4761 0.032 Uiso 1 1 calc R . .
C307 C 0.1554(9) 0.5706(4) 0.7166(5) 0.033(3) Uani 1 1 d . . .
H30M H 0.1606 0.5712 0.7537 0.040 Uiso 1 1 calc R . .
H30N H 0.0865 0.5593 0.6979 0.040 Uiso 1 1 calc R . .
C308 C 0.1845(10) 0.6307(5) 0.7214(5) 0.032(3) Uani 1 1 d U . .
H30O H 0.1451 0.6578 0.7435 0.039 Uiso 1 1 calc R . .
H30P H 0.2538 0.6427 0.7389 0.039 Uiso 1 1 calc R . .
C309 C 0.1637(8) 0.6843(4) 0.6671(4) 0.024(3) Uani 1 1 d . . .
H30Q H 0.2258 0.7083 0.6871 0.029 Uiso 1 1 calc R . .
H30R H 0.1110 0.7025 0.6847 0.029 Uiso 1 1 calc R . .
C310 C 0.1455(8) 0.6782(5) 0.6099(5) 0.025(3) Uani 1 1 d . . .
H31A H 0.0889 0.6495 0.5889 0.030 Uiso 1 1 calc R . .
H31B H 0.1303 0.7149 0.6079 0.030 Uiso 1 1 calc R . .
C311 C 0.2212(9) 0.6644(5) 0.5360(5) 0.029(3) Uani 1 1 d . . .
H31C H 0.2174 0.7042 0.5395 0.035 Uiso 1 1 calc R . .
H31D H 0.1620 0.6409 0.5106 0.035 Uiso 1 1 calc R . .
C312 C 0.3109(8) 0.6428(5) 0.5139(5) 0.027(3) Uani 1 1 d U . .
H31E H 0.3114 0.6504 0.4807 0.032 Uiso 1 1 calc R . .
H31F H 0.3696 0.6644 0.5412 0.032 Uiso 1 1 calc R . .
C313 C 0.1573(8) 0.4715(4) 0.6631(5) 0.026(3) Uani 1 1 d . . .
H31G H 0.1240 0.4664 0.6905 0.032 Uiso 1 1 calc R . .
H31H H 0.2028 0.4424 0.6543 0.032 Uiso 1 1 calc R . .
C314 C 0.0814(8) 0.4606(5) 0.6117(5) 0.027(3) Uani 1 1 d . . .
H31I H 0.0444 0.4227 0.5996 0.032 Uiso 1 1 calc R . .
H31J H 0.0353 0.4895 0.6195 0.032 Uiso 1 1 calc R . .
C315 C 0.0584(8) 0.4427(5) 0.5195(5) 0.028(3) Uani 1 1 d . . .
H31K H 0.0075 0.4686 0.5211 0.034 Uiso 1 1 calc R . .
H31L H 0.0268 0.4045 0.5121 0.034 Uiso 1 1 calc R . .
C316 C 0.1117(9) 0.4397(5) 0.4743(5) 0.033(3) Uani 1 1 d . . .
H31M H 0.1618 0.4134 0.4724 0.040 Uiso 1 1 calc R . .
H31N H 0.0653 0.4252 0.4390 0.040 Uiso 1 1 calc R . .
C317 C 0.2158(8) 0.4893(5) 0.4462(4) 0.023(2) Uani 1 1 d . . .
H31O H 0.1787 0.4663 0.4091 0.028 Uiso 1 1 calc R . .
H31P H 0.2724 0.4698 0.4537 0.028 Uiso 1 1 calc R . .
C318 C 0.2496(8) 0.5474(4) 0.4499(4) 0.024(2) Uani 1 1 d . . .
H31Q H 0.2828 0.5430 0.4194 0.029 Uiso 1 1 calc R . .
H31R H 0.1922 0.5675 0.4453 0.029 Uiso 1 1 calc R . .
C401 C 0.7758(10) -0.0918(5) 0.0187(5) 0.036(3) Uani 1 1 d . . .
H40A H 0.7476 -0.0976 0.0475 0.043 Uiso 1 1 calc R . .
H40B H 0.8424 -0.0723 0.0356 0.043 Uiso 1 1 calc R . .
C402 C 0.7826(10) -0.1496(5) -0.0241(6) 0.040(3) Uani 1 1 d . . .
H40C H 0.8196 -0.1727 -0.0072 0.048 Uiso 1 1 calc R . .
H40D H 0.7169 -0.1699 -0.0421 0.048 Uiso 1 1 calc R . .
C403 C 0.8452(11) -0.1951(5) -0.1021(6) 0.045(4) Uani 1 1 d . . .
H40E H 0.7818 -0.2169 -0.1233 0.054 Uiso 1 1 calc R . .
H40F H 0.8795 -0.2175 -0.0832 0.054 Uiso 1 1 calc R . .
C404 C 0.9040(10) -0.1857(5) -0.1395(5) 0.037(3) Uani 1 1 d . . .
H40G H 0.9674 -0.1639 -0.1184 0.044 Uiso 1 1 calc R . .
H40H H 0.9161 -0.2227 -0.1659 0.044 Uiso 1 1 calc R . .
C405 C 0.9040(9) -0.1479(5) -0.2047(5) 0.031(3) Uani 1 1 d . . .
H40I H 0.9171 -0.1855 -0.2295 0.038 Uiso 1 1 calc R . .
H40J H 0.9669 -0.1248 -0.1848 0.038 Uiso 1 1 calc R . .
C406 C 0.8463(8) -0.1188(5) -0.2370(5) 0.027(3) Uani 1 1 d . . .
H40K H 0.8809 -0.1176 -0.2653 0.032 Uiso 1 1 calc R . .
H40L H 0.7827 -0.1417 -0.2555 0.032 Uiso 1 1 calc R . .
C407 C 0.7351(9) 0.0038(5) 0.0379(4) 0.029(3) Uani 1 1 d . . .
H40M H 0.7247 0.0051 0.0735 0.035 Uiso 1 1 calc R . .
H40N H 0.6861 0.0251 0.0253 0.035 Uiso 1 1 calc R . .
C408 C 0.8361(9) 0.0337(5) 0.0460(5) 0.031(3) Uani 1 1 d . . .
H40O H 0.8410 0.0738 0.0715 0.037 Uiso 1 1 calc R . .
H40P H 0.8861 0.0148 0.0614 0.037 Uiso 1 1 calc R . .
C409 C 0.9334(8) 0.0678(5) 0.0002(5) 0.033(3) Uani 1 1 d . . .
H40Q H 0.9932 0.0505 0.0072 0.039 Uiso 1 1 calc R . .
H40R H 0.9361 0.1045 0.0311 0.039 Uiso 1 1 calc R . .
C410 C 0.9281(9) 0.0778(5) -0.0508(5) 0.033(3) Uani 1 1 d . . .
H41A H 0.8674 0.0940 -0.0587 0.039 Uiso 1 1 calc R . .
H41B H 0.9837 0.1050 -0.0468 0.039 Uiso 1 1 calc R . .
C411 C 0.9222(9) 0.0342(5) -0.1440(5) 0.029(3) Uani 1 1 d U . .
H41C H 0.9780 0.0606 -0.1413 0.034 Uiso 1 1 calc R . .
H41D H 0.8619 0.0512 -0.1507 0.034 Uiso 1 1 calc R . .
C412 C 0.9206(9) -0.0224(5) -0.1901(5) 0.032(3) Uani 1 1 d . . .
H41E H 0.9300 -0.0157 -0.2226 0.038 Uiso 1 1 calc R . .
H41F H 0.9758 -0.0417 -0.1799 0.038 Uiso 1 1 calc R . .
C413 C 0.6149(9) -0.0760(5) -0.0128(5) 0.034(3) Uani 1 1 d U . .
H41G H 0.5921 -0.0673 0.0217 0.041 Uiso 1 1 calc R . .
H41H H 0.6078 -0.1179 -0.0319 0.041 Uiso 1 1 calc R . .
C414 C 0.5506(9) -0.0516(5) -0.0474(5) 0.034(3) Uani 1 1 d . . .
H41I H 0.4817 -0.0647 -0.0510 0.041 Uiso 1 1 calc R . .
H41J H 0.5596 -0.0096 -0.0297 0.041 Uiso 1 1 calc R . .
C415 C 0.5151(8) -0.0459(5) -0.1322(5) 0.027(3) Uani 1 1 d . . .
H41K H 0.5293 -0.0040 -0.1163 0.032 Uiso 1 1 calc R . .
H41L H 0.4459 -0.0558 -0.1333 0.032 Uiso 1 1 calc R . .
C416 C 0.5352(8) -0.0695(5) -0.1891(5) 0.027(3) Uani 1 1 d . . .
H41M H 0.5254 -0.1116 -0.2040 0.032 Uiso 1 1 calc R . .
H41N H 0.4899 -0.0564 -0.2130 0.032 Uiso 1 1 calc R . .
C417 C 0.6522(8) -0.0676(5) -0.2400(5) 0.030(3) Uani 1 1 d . . .
H41O H 0.6042 -0.0545 -0.2628 0.036 Uiso 1 1 calc R . .
H41P H 0.6476 -0.1095 -0.2572 0.036 Uiso 1 1 calc R . .
C418 C 0.7535(8) -0.0420(5) -0.2362(5) 0.031(3) Uani 1 1 d . . .
H41Q H 0.7660 -0.0525 -0.2733 0.037 Uiso 1 1 calc R . .
H41R H 0.7569 -0.0001 -0.2193 0.037 Uiso 1 1 calc R . .
C501 C -0.0064(8) 0.0926(5) 0.7214(5) 0.027(3) Uani 1 1 d . . .
H50A H 0.0049 0.0602 0.6896 0.032 Uiso 1 1 calc R . .
H50B H 0.0112 0.0831 0.7537 0.032 Uiso 1 1 calc R . .
C502 C 0.0596(8) 0.1447(5) 0.7292(5) 0.025(3) Uani 1 1 d . . .
H50C H 0.0524 0.1768 0.7626 0.029 Uiso 1 1 calc R . .
H50D H 0.1280 0.1366 0.7337 0.029 Uiso 1 1 calc R . .
C503 C 0.0985(8) 0.2071(5) 0.6884(5) 0.029(3) Uani 1 1 d . . .
H50E H 0.1627 0.1951 0.6819 0.034 Uiso 1 1 calc R . .
H50F H 0.1075 0.2369 0.7255 0.034 Uiso 1 1 calc R . .
C504 C 0.0547(8) 0.2301(4) 0.6476(4) 0.023(2) Uani 1 1 d U . .
H50G H 0.1020 0.2591 0.6465 0.028 Uiso 1 1 calc R . .
H50H H 0.0378 0.1991 0.6111 0.028 Uiso 1 1 calc R . .
C505 C -0.0635(8) 0.2925(4) 0.6352(4) 0.024(3) Uani 1 1 d . . .
H50I H -0.0097 0.3221 0.6423 0.029 Uiso 1 1 calc R . .
H50J H -0.1174 0.3118 0.6507 0.029 Uiso 1 1 calc R . .
C506 C -0.0974(8) 0.2609(5) 0.5745(5) 0.027(3) Uani 1 1 d . . .
H50K H -0.1166 0.2884 0.5580 0.033 Uiso 1 1 calc R . .
H50L H -0.0428 0.2426 0.5589 0.033 Uiso 1 1 calc R . .
C507 C -0.1335(9) 0.1343(5) 0.7654(5) 0.032(3) Uani 1 1 d . . .
H50M H -0.0814 0.1661 0.7855 0.038 Uiso 1 1 calc R . .
H50N H -0.1346 0.1106 0.7869 0.038 Uiso 1 1 calc R . .
C508 C -0.2330(8) 0.1590(5) 0.7605(5) 0.028(3) Uani 1 1 d . . .
H50O H -0.2858 0.1282 0.7382 0.033 Uiso 1 1 calc R . .
H50P H -0.2481 0.1785 0.7969 0.033 Uiso 1 1 calc R . .
C509 C -0.3087(8) 0.2271(5) 0.7313(5) 0.029(3) Uani 1 1 d . . .
H50Q H -0.3549 0.2172 0.7510 0.034 Uiso 1 1 calc R . .
H50R H -0.2898 0.2686 0.7485 0.034 Uiso 1 1 calc R . .
C510 C -0.3552(8) 0.2113(5) 0.6750(5) 0.030(3) Uani 1 1 d . . .
H51A H -0.3686 0.1694 0.6567 0.036 Uiso 1 1 calc R . .
H51B H -0.4177 0.2275 0.6728 0.036 Uiso 1 1 calc R . .
C511 C -0.3343(9) 0.2182(5) 0.5930(5) 0.035(3) Uani 1 1 d . . .
H51C H -0.3982 0.2329 0.5902 0.042 Uiso 1 1 calc R . .
H51D H -0.3451 0.1764 0.5738 0.042 Uiso 1 1 calc R . .
C512 C -0.2730(8) 0.2417(6) 0.5665(5) 0.034(3) Uani 1 1 d . . .
H51E H -0.2580 0.2832 0.5878 0.040 Uiso 1 1 calc R . .
H51F H -0.3101 0.2361 0.5300 0.040 Uiso 1 1 calc R . .
C513 C -0.1675(8) 0.0438(5) 0.6894(5) 0.032(3) Uani 1 1 d . . .
H51G H -0.2334 0.0482 0.6973 0.039 Uiso 1 1 calc R . .
H51H H -0.1370 0.0195 0.7072 0.039 Uiso 1 1 calc R . .
C514 C -0.1759(8) 0.0149(4) 0.6301(5) 0.031(3) Uani 1 1 d . . .
H51I H -0.1106 0.0136 0.6212 0.038 Uiso 1 1 calc R . .
H51J H -0.2066 -0.0247 0.6175 0.038 Uiso 1 1 calc R . .
C515 C -0.2578(11) 0.0129(5) 0.5457(5) 0.046(4) Uani 1 1 d . . .
H51K H -0.3047 -0.0206 0.5375 0.055 Uiso 1 1 calc R . .
H51L H -0.1987 -0.0009 0.5323 0.055 Uiso 1 1 calc R . .
C516 C -0.3016(10) 0.0501(6) 0.5176(6) 0.046(4) Uani 1 1 d . . .
H51M H -0.3220 0.0275 0.4781 0.055 Uiso 1 1 calc R . .
H51N H -0.3596 0.0646 0.5318 0.055 Uiso 1 1 calc R . .
C517 C -0.2585(10) 0.1246(5) 0.4909(5) 0.036(3) Uani 1 1 d . . .
H51O H -0.3234 0.1375 0.4938 0.043 Uiso 1 1 calc R . .
H51P H -0.2615 0.0979 0.4529 0.043 Uiso 1 1 calc R . .
C518 C -0.1855(9) 0.1744(5) 0.5050(5) 0.032(3) Uani 1 1 d . . .
H51Q H -0.1209 0.1611 0.5020 0.038 Uiso 1 1 calc R . .
H51R H -0.2023 0.1924 0.4786 0.038 Uiso 1 1 calc R . .
C601 C 0.0722(8) 0.2213(4) -0.0894(5) 0.024(3) Uani 1 1 d U . .
H60A H 0.0652 0.2031 -0.0636 0.029 Uiso 1 1 calc R . .
H60B H 0.0753 0.1908 -0.1247 0.029 Uiso 1 1 calc R . .
C602 C -0.0156(8) 0.2504(5) -0.0970(5) 0.029(3) Uani 1 1 d . . .
H60C H -0.0747 0.2234 -0.1070 0.035 Uiso 1 1 calc R . .
H60D H -0.0179 0.2824 -0.0625 0.035 Uiso 1 1 calc R . .
C603 C -0.0975(8) 0.3000(5) -0.1453(5) 0.029(3) Uani 1 1 d . . .
H60E H -0.0973 0.3331 -0.1112 0.035 Uiso 1 1 calc R . .
H60F H -0.1571 0.2738 -0.1535 0.035 Uiso 1 1 calc R . .
C604 C -0.0954(8) 0.3192(5) -0.1911(5) 0.029(3) Uani 1 1 d . . .
H60G H -0.0873 0.2866 -0.2239 0.035 Uiso 1 1 calc R . .
H60H H -0.1574 0.3338 -0.2000 0.035 Uiso 1 1 calc R . .
C605 C -0.0219(8) 0.3880(5) -0.2144(5) 0.032(3) Uani 1 1 d . . .
H60I H -0.0841 0.4043 -0.2177 0.039 Uiso 1 1 calc R . .
H60J H -0.0193 0.3586 -0.2504 0.039 Uiso 1 1 calc R . .
C606 C 0.0628(8) 0.4346(4) -0.1969(5) 0.026(3) Uani 1 1 d . . .
H60K H 0.0580 0.4522 -0.2240 0.031 Uiso 1 1 calc R . .
H60L H 0.0579 0.4646 -0.1616 0.031 Uiso 1 1 calc R . .
C607 C 0.2434(8) 0.2258(4) -0.0775(4) 0.022(2) Uani 1 1 d . . .
H60M H 0.2333 0.1930 -0.0672 0.026 Uiso 1 1 calc R . .
H60N H 0.3029 0.2498 -0.0531 0.026 Uiso 1 1 calc R . .
C608 C 0.2588(8) 0.2038(4) -0.1359(5) 0.024(3) Uani 1 1 d . . .
H60O H 0.3132 0.1802 -0.1394 0.029 Uiso 1 1 calc R . .
H60P H 0.1996 0.1799 -0.1609 0.029 Uiso 1 1 calc R . .
C609 C 0.3252(8) 0.2347(5) -0.1951(5) 0.027(3) Uani 1 1 d . . .
H60Q H 0.2827 0.2048 -0.2270 0.033 Uiso 1 1 calc R . .
H60R H 0.3870 0.2196 -0.1868 0.033 Uiso 1 1 calc R . .
C610 C 0.3446(7) 0.2870(4) -0.2071(4) 0.022(2) Uani 1 1 d . . .
H61A H 0.3905 0.3159 -0.1760 0.026 Uiso 1 1 calc R . .
H61B H 0.3741 0.2768 -0.2396 0.026 Uiso 1 1 calc R . .
C611 C 0.2650(8) 0.3474(4) -0.2433(4) 0.021(2) Uani 1 1 d U . .
H61C H 0.2742 0.3258 -0.2807 0.025 Uiso 1 1 calc R . .
H61D H 0.3225 0.3758 -0.2236 0.025 Uiso 1 1 calc R . .
C612 C 0.1754(9) 0.3771(5) -0.2453(4) 0.028(3) Uani 1 1 d . . .
H61E H 0.1808 0.4009 -0.2665 0.034 Uiso 1 1 calc R . .
H61F H 0.1187 0.3481 -0.2650 0.034 Uiso 1 1 calc R . .
C613 C 0.1708(8) 0.2948(5) -0.0117(4) 0.024(2) Uani 1 1 d U . .
H61G H 0.1833 0.2714 0.0101 0.028 Uiso 1 1 calc R . .
H61H H 0.1085 0.3104 -0.0063 0.028 Uiso 1 1 calc R . .
C614 C 0.2512(9) 0.3435(5) 0.0087(4) 0.030(3) Uani 1 1 d U . .
H61I H 0.2576 0.3646 0.0483 0.036 Uiso 1 1 calc R . .
H61J H 0.3135 0.3285 0.0022 0.036 Uiso 1 1 calc R . .
C615 C 0.3088(10) 0.4245(5) -0.0027(5) 0.041(3) Uani 1 1 d . . .
H61K H 0.3658 0.4080 -0.0167 0.049 Uiso 1 1 calc R . .
H61L H 0.3273 0.4425 0.0375 0.049 Uiso 1 1 calc R . .
C616 C 0.2792(9) 0.4679(5) -0.0247(5) 0.036(3) Uani 1 1 d . . .
H61M H 0.2182 0.4813 -0.0136 0.043 Uiso 1 1 calc R . .
H61N H 0.3298 0.5009 -0.0091 0.043 Uiso 1 1 calc R . .
C617 C 0.2376(9) 0.4869(4) -0.1025(5) 0.031(3) Uani 1 1 d . . .
H61O H 0.2856 0.5212 -0.0849 0.037 Uiso 1 1 calc R . .
H61P H 0.1736 0.4980 -0.0946 0.037 Uiso 1 1 calc R . .
C618 C 0.2323(8) 0.4625(4) -0.1627(5) 0.027(3) Uani 1 1 d . . .
H61Q H 0.2180 0.4923 -0.1770 0.032 Uiso 1 1 calc R . .
H61R H 0.2961 0.4505 -0.1700 0.032 Uiso 1 1 calc R . .
N1S N 0.4318(12) 0.2251(6) 0.1827(8) 0.097(5) Uani 1 1 d U . .
H1S3 H 0.4545 0.2151 0.1513 0.146 Uiso 0.67 1 calc PR . .
H1S4 H 0.3889 0.2510 0.1837 0.146 Uiso 0.67 1 calc PR . .
H1S5 H 0.4016 0.1937 0.1841 0.146 Uiso 0.67 1 calc PR . .
C1S C 0.5169(13) 0.2512(8) 0.2316(7) 0.078(6) Uani 1 1 d . . .
H1S1 H 0.5487 0.2856 0.2300 0.094 Uiso 1 1 calc R . .
H1S2 H 0.5653 0.2237 0.2288 0.094 Uiso 1 1 calc R . .
C2S C 0.486(2) 0.2680(10) 0.2881(17) 0.200(18) Uani 1 1 d U . .
H2S1 H 0.5430 0.2714 0.3169 0.241 Uiso 1 1 calc R . .
H2S2 H 0.4587 0.3047 0.2982 0.241 Uiso 1 1 calc R . .
N2S N 0.4126(12) 0.2217(7) 0.2815(8) 0.105(6) Uani 1 1 d . . .
H2S3 H 0.3898 0.2304 0.3127 0.158 Uiso 0.67 1 calc PR . .
H2S4 H 0.4399 0.1887 0.2740 0.158 Uiso 0.67 1 calc PR . .
H2S5 H 0.3626 0.2178 0.2536 0.158 Uiso 0.67 1 calc PR . .
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'
K K 0.2010 0.2490 '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'
Pb Pb -3.3940 10.1110 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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
_geom_angle_publ_flag
Pb12 Pb11 Pb15 65.196(13) . . ?
Pb12 Pb11 Pb14 99.426(15) . . ?
Pb15 Pb11 Pb14 67.249(13) . . ?
Pb12 Pb11 Pb13 65.428(14) . . ?
Pb15 Pb11 Pb13 100.796(15) . . ?
Pb14 Pb11 Pb13 64.768(13) . . ?
Pb11 Pb13 Pb17 109.945(16) . . ?
Pb11 Pb13 Pb16 109.037(15) . . ?
Pb17 Pb13 Pb16 63.228(12) . . ?
Pb11 Pb13 Pb14 57.426(13) . . ?
Pb17 Pb13 Pb14 57.503(12) . . ?
Pb16 Pb13 Pb14 101.776(14) . . ?
Pb11 Pb13 Pb12 56.959(13) . . ?
Pb17 Pb13 Pb12 100.722(14) . . ?
Pb16 Pb13 Pb12 56.319(12) . . ?
Pb14 Pb13 Pb12 89.960(13) . . ?
Pb11 Pb14 Pb17 110.868(16) . . ?
Pb11 Pb14 Pb18 109.523(15) . . ?
Pb17 Pb14 Pb18 64.263(12) . . ?
Pb11 Pb14 Pb13 57.806(13) . . ?
Pb17 Pb14 Pb13 58.139(12) . . ?
Pb18 Pb14 Pb13 103.397(15) . . ?
Pb11 Pb14 Pb15 56.279(12) . . ?
Pb17 Pb14 Pb15 101.519(14) . . ?
Pb18 Pb14 Pb15 56.922(11) . . ?
Pb13 Pb14 Pb15 90.078(13) . . ?
Pb19 Pb15 Pb11 110.797(16) . . ?
Pb19 Pb15 Pb18 64.774(13) . . ?
Pb11 Pb15 Pb18 109.489(15) . . ?
Pb19 Pb15 Pb12 57.532(12) . . ?
Pb11 Pb15 Pb12 57.362(13) . . ?
Pb18 Pb15 Pb12 101.877(15) . . ?
Pb19 Pb15 Pb14 101.799(14) . . ?
Pb11 Pb15 Pb14 56.472(12) . . ?
Pb18 Pb15 Pb14 56.693(11) . . ?
Pb12 Pb15 Pb14 88.596(13) . . ?
Pb16 Pb12 Pb11 111.462(16) . . ?
Pb16 Pb12 Pb19 65.063(13) . . ?
Pb11 Pb12 Pb19 110.712(16) . . ?
Pb16 Pb12 Pb15 103.470(15) . . ?
Pb11 Pb12 Pb15 57.442(12) . . ?
Pb19 Pb12 Pb15 57.360(12) . . ?
Pb16 Pb12 Pb13 58.297(12) . . ?
Pb11 Pb12 Pb13 57.613(13) . . ?
Pb19 Pb12 Pb13 103.945(14) . . ?
Pb15 Pb12 Pb13 91.355(13) . . ?
Zn11 Pb17 Pb14 107.47(3) . . ?
Zn11 Pb17 Pb13 108.16(3) . . ?
Pb14 Pb17 Pb13 64.358(13) . . ?
Zn11 Pb17 Pb16 55.31(3) . . ?
Pb14 Pb17 Pb16 103.201(14) . . ?
Pb13 Pb17 Pb16 58.422(12) . . ?
Zn11 Pb17 Pb18 54.83(3) . . ?
Pb14 Pb17 Pb18 58.084(12) . . ?
Pb13 Pb17 Pb18 103.428(14) . . ?
Pb16 Pb17 Pb18 90.505(13) . . ?
Zn11 Pb18 Pb14 106.72(3) . . ?
Zn11 Pb18 Pb15 106.19(3) . . ?
Pb14 Pb18 Pb15 66.385(12) . . ?
Zn11 Pb18 Pb17 54.43(3) . . ?
Pb14 Pb18 Pb17 57.653(12) . . ?
Pb15 Pb18 Pb17 103.504(14) . . ?
Zn11 Pb18 Pb19 54.26(3) . . ?
Pb14 Pb18 Pb19 103.137(14) . . ?
Pb15 Pb18 Pb19 56.978(12) . . ?
Pb17 Pb18 Pb19 89.440(13) . . ?
Zn11 Pb19 Pb15 107.67(3) . . ?
Zn11 Pb19 Pb12 106.56(3) . . ?
Pb15 Pb19 Pb12 65.108(13) . . ?
Zn11 Pb19 Pb16 54.94(3) . . ?
Pb15 Pb19 Pb16 103.287(14) . . ?
Pb12 Pb19 Pb16 57.037(12) . . ?
Zn11 Pb19 Pb18 54.61(3) . . ?
Pb15 Pb19 Pb18 58.248(12) . . ?
Pb12 Pb19 Pb18 102.575(14) . . ?
Pb16 Pb19 Pb18 89.719(13) . . ?
Zn11 Pb16 Pb12 106.92(3) . . ?
Zn11 Pb16 Pb13 107.63(3) . . ?
Pb12 Pb16 Pb13 65.384(13) . . ?
Zn11 Pb16 Pb17 54.78(3) . . ?
Pb12 Pb16 Pb17 103.618(15) . . ?
Pb13 Pb16 Pb17 58.350(12) . . ?
Zn11 Pb16 Pb19 54.47(3) . . ?
Pb12 Pb16 Pb19 57.900(12) . . ?
Pb13 Pb16 Pb19 103.911(15) . . ?
Pb17 Pb16 Pb19 90.327(13) . . ?
C11 Zn11 Pb17 131.1(3) . . ?
C11 Zn11 Pb19 118.8(3) . . ?
Pb17 Zn11 Pb19 109.87(4) . . ?
C11 Zn11 Pb18 128.9(3) . . ?
Pb17 Zn11 Pb18 70.74(3) . . ?
Pb19 Zn11 Pb18 71.14(3) . . ?
C11 Zn11 Pb16 121.4(3) . . ?
Pb17 Zn11 Pb16 69.91(3) . . ?
Pb19 Zn11 Pb16 70.59(3) . . ?
Pb18 Zn11 Pb16 109.33(4) . . ?
C13 C11 C12 110.8(9) . . ?
C13 C11 Zn11 110.5(7) . . ?
C12 C11 Zn11 110.9(7) . . ?
C13 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
Zn11 C11 H11 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Pb5 Pb1 Pb2 65.821(12) . . ?
Pb5 Pb1 Pb4 68.026(13) . . ?
Pb2 Pb1 Pb4 101.211(14) . . ?
Pb5 Pb1 Pb3 101.145(14) . . ?
Pb2 Pb1 Pb3 65.994(12) . . ?
Pb4 Pb1 Pb3 65.090(13) . . ?
Pb6 Pb3 Pb1 109.374(14) . . ?
Pb6 Pb3 Pb7 64.480(12) . . ?
Pb1 Pb3 Pb7 109.153(15) . . ?
Pb6 Pb3 Pb4 103.313(14) . . ?
Pb1 Pb3 Pb4 57.276(12) . . ?
Pb7 Pb3 Pb4 57.063(12) . . ?
Pb6 Pb3 Pb2 56.849(11) . . ?
Pb1 Pb3 Pb2 56.747(11) . . ?
Pb7 Pb3 Pb2 101.440(14) . . ?
Pb4 Pb3 Pb2 90.812(13) . . ?
Pb7 Pb4 Pb1 110.301(15) . . ?
Pb7 Pb4 Pb8 63.535(12) . . ?
Pb1 Pb4 Pb8 107.623(14) . . ?
Pb7 Pb4 Pb3 57.973(12) . . ?
Pb1 Pb4 Pb3 57.633(12) . . ?
Pb8 Pb4 Pb3 101.722(13) . . ?
Pb7 Pb4 Pb5 100.745(13) . . ?
Pb1 Pb4 Pb5 55.712(11) . . ?
Pb8 Pb4 Pb5 55.881(11) . . ?
Pb3 Pb4 Pb5 89.402(12) . . ?
Pb9 Pb5 Pb1 110.347(15) . . ?
Pb9 Pb5 Pb8 64.023(12) . . ?
Pb1 Pb5 Pb8 108.983(15) . . ?
Pb9 Pb5 Pb2 57.650(12) . . ?
Pb1 Pb5 Pb2 57.296(12) . . ?
Pb8 Pb5 Pb2 101.829(14) . . ?
Pb9 Pb5 Pb4 101.662(14) . . ?
Pb1 Pb5 Pb4 56.262(12) . . ?
Pb8 Pb5 Pb4 56.797(11) . . ?
Pb2 Pb5 Pb4 89.284(12) . . ?
Pb1 Pb2 Pb6 110.183(15) . . ?
Pb1 Pb2 Pb9 108.709(15) . . ?
Pb6 Pb2 Pb9 65.388(13) . . ?
Pb1 Pb2 Pb5 56.883(12) . . ?
Pb6 Pb2 Pb5 103.155(15) . . ?
Pb9 Pb2 Pb5 56.279(12) . . ?
Pb1 Pb2 Pb3 57.258(11) . . ?
Pb6 Pb2 Pb3 57.213(11) . . ?
Pb9 Pb2 Pb3 102.116(14) . . ?
Pb5 Pb2 Pb3 90.502(13) . . ?
Zn1 Pb7 Pb4 109.25(3) . . ?
Zn1 Pb7 Pb3 107.29(3) . . ?
Pb4 Pb7 Pb3 64.963(13) . . ?
Zn1 Pb7 Pb8 55.76(3) . . ?
Pb4 Pb7 Pb8 58.814(12) . . ?
Pb3 Pb7 Pb8 103.280(14) . . ?
Zn1 Pb7 Pb6 54.87(3) . . ?
Pb4 Pb7 Pb6 103.989(14) . . ?
Pb3 Pb7 Pb6 57.540(12) . . ?
Pb8 Pb7 Pb6 90.558(13) . . ?
Zn1 Pb8 Pb5 107.31(3) . . ?
Zn1 Pb8 Pb4 106.73(3) . . ?
Pb5 Pb8 Pb4 67.323(13) . . ?
Zn1 Pb8 Pb9 55.33(3) . . ?
Pb5 Pb8 Pb9 57.258(12) . . ?
Pb4 Pb8 Pb9 104.330(15) . . ?
Zn1 Pb8 Pb7 54.14(2) . . ?
Pb5 Pb8 Pb7 104.638(15) . . ?
Pb4 Pb8 Pb7 57.651(11) . . ?
Pb9 Pb8 Pb7 90.618(13) . . ?
Zn1 Pb9 Pb5 108.91(3) . . ?
Zn1 Pb9 Pb2 106.67(3) . . ?
Pb5 Pb9 Pb2 66.072(13) . . ?
Zn1 Pb9 Pb8 55.63(3) . . ?
Pb5 Pb9 Pb8 58.719(12) . . ?
Pb2 Pb9 Pb8 103.966(13) . . ?
Zn1 Pb9 Pb6 54.31(3) . . ?
Pb5 Pb9 Pb6 104.325(14) . . ?
Pb2 Pb9 Pb6 57.288(12) . . ?
Pb8 Pb9 Pb6 90.506(13) . . ?
Zn1 Pb6 Pb2 106.77(3) . . ?
Zn1 Pb6 Pb3 106.59(3) . . ?
Pb2 Pb6 Pb3 65.938(12) . . ?
Zn1 Pb6 Pb7 53.65(2) . . ?
Pb2 Pb6 Pb7 103.207(14) . . ?
Pb3 Pb6 Pb7 57.980(12) . . ?
Zn1 Pb6 Pb9 54.38(3) . . ?
Pb2 Pb6 Pb9 57.324(12) . . ?
Pb3 Pb6 Pb9 102.575(14) . . ?
Pb7 Pb6 Pb9 88.312(13) . . ?
C1 Zn1 Pb7 131.1(3) . . ?
C1 Zn1 Pb6 122.1(3) . . ?
Pb7 Zn1 Pb6 71.47(3) . . ?
C1 Zn1 Pb9 119.5(3) . . ?
Pb7 Zn1 Pb9 109.35(4) . . ?
Pb6 Zn1 Pb9 71.32(3) . . ?
C1 Zn1 Pb8 128.0(3) . . ?
Pb7 Zn1 Pb8 70.10(3) . . ?
Pb6 Zn1 Pb8 109.37(4) . . ?
Pb9 Zn1 Pb8 69.03(3) . . ?
C2 C1 C3 111.3(9) . . ?
C2 C1 Zn1 111.5(8) . . ?
C3 C1 Zn1 109.4(7) . . ?
C2 C1 H21 108.1 . . ?
C3 C1 H21 108.1 . . ?
Zn1 C1 H21 108.1 . . ?
C1 C2 H22A 109.5 . . ?
C1 C2 H22B 109.5 . . ?
H22A C2 H22B 109.5 . . ?
C1 C2 H22C 109.5 . . ?
H22A C2 H22C 109.5 . . ?
H22B C2 H22C 109.5 . . ?
C1 C3 H23A 109.5 . . ?
C1 C3 H23B 109.5 . . ?
H23A C3 H23B 109.5 . . ?
C1 C3 H23C 109.5 . . ?
H23A C3 H23C 109.5 . . ?
H23B C3 H23C 109.5 . . ?
C101 N11 C113 109.4(8) . . ?
C101 N11 C107 109.4(8) . . ?
C113 N11 C107 109.0(9) . . ?
C106 N12 C118 109.8(8) . . ?
C106 N12 C112 109.1(8) . . ?
C118 N12 C112 109.9(8) . . ?
C201 N21 C207 111.6(8) . . ?
C201 N21 C213 109.0(8) . . ?
C207 N21 C213 108.8(9) . . ?
C206 N22 C212 110.6(9) . . ?
C206 N22 C218 110.4(9) . . ?
C212 N22 C218 109.5(9) . . ?
C301 N31 C313 110.8(8) . . ?
C301 N31 C307 111.3(10) . . ?
C313 N31 C307 110.5(9) . . ?
C312 N32 C318 112.1(8) . . ?
C312 N32 C306 109.5(9) . . ?
C318 N32 C306 109.1(8) . . ?
C407 N41 C401 113.6(9) . . ?
C407 N41 C413 110.3(9) . . ?
C401 N41 C413 108.9(9) . . ?
C406 N42 C418 109.5(9) . . ?
C406 N42 C412 108.9(9) . . ?
C418 N42 C412 109.0(8) . . ?
C507 N51 C513 110.7(9) . . ?
C507 N51 C501 109.2(8) . . ?
C513 N51 C501 108.9(8) . . ?
C518 N52 C512 112.1(8) . . ?
C518 N52 C506 109.2(9) . . ?
C512 N52 C506 112.0(9) . . ?
C607 N61 C601 110.6(8) . . ?
C607 N61 C613 111.0(8) . . ?
C601 N61 C613 110.2(9) . . ?
C606 N62 C618 108.4(8) . . ?
C606 N62 C612 110.6(8) . . ?
C618 N62 C612 111.8(9) . . ?
C102 O11 C103 111.2(8) . . ?
C105 O12 C104 111.8(9) . . ?
C109 O13 C108 110.3(7) . . ?
C110 O14 C111 110.9(7) . . ?
C115 O15 C114 110.7(8) . . ?
C116 O16 C117 110.3(7) . . ?
C203 O21 C202 110.3(8) . . ?
C204 O22 C205 108.7(8) . . ?
C208 O23 C209 109.1(8) . . ?
C211 O24 C210 109.7(8) . . ?
C214 O25 C215 109.0(8) . . ?
C216 O26 C217 110.7(8) . . ?
C303 O31 C302 111.5(8) . . ?
C304 O32 C305 111.0(8) . . ?
C308 O33 C309 112.5(8) . . ?
C310 O34 C311 113.2(8) . . ?
C314 O35 C315 110.3(8) . . ?
C316 O36 C317 108.4(8) . . ?
C402 O41 C403 110.2(9) . . ?
C405 O42 C404 109.3(8) . . ?
C408 O43 C409 112.7(9) . . ?
C410 O44 C411 108.7(8) . . ?
C415 O45 C414 109.9(8) . . ?
C416 O46 C417 111.4(8) . . ?
C503 O51 C502 111.5(8) . . ?
C504 O52 C505 113.9(8) . . ?
C508 O53 C509 112.7(8) . . ?
C511 O54 C510 112.3(9) . . ?
C515 O55 C514 110.5(9) . . ?
C516 O56 C517 112.6(9) . . ?
C603 O61 C602 109.2(8) . . ?
C605 O62 C604 110.4(8) . . ?
C609 O63 C608 111.7(8) . . ?
C610 O64 C611 111.2(8) . . ?
C614 O65 C615 110.4(8) . . ?
C617 O66 C616 111.0(8) . . ?
N11 C101 C102 112.6(9) . . ?
N11 C101 H10A 109.1 . . ?
C102 C101 H10A 109.1 . . ?
N11 C101 H10B 109.1 . . ?
C102 C101 H10B 109.1 . . ?
H10A C101 H10B 107.8 . . ?
O11 C102 C101 109.8(9) . . ?
O11 C102 H10C 109.7 . . ?
C101 C102 H10C 109.7 . . ?
O11 C102 H10D 109.7 . . ?
C101 C102 H10D 109.7 . . ?
H10C C102 H10D 108.2 . . ?
O11 C103 C104 109.1(9) . . ?
O11 C103 H10E 109.9 . . ?
C104 C103 H10E 109.9 . . ?
O11 C103 H10F 109.9 . . ?
C104 C103 H10F 109.9 . . ?
H10E C103 H10F 108.3 . . ?
O12 C104 C103 110.0(10) . . ?
O12 C104 H10G 109.7 . . ?
C103 C104 H10G 109.7 . . ?
O12 C104 H10H 109.7 . . ?
C103 C104 H10H 109.7 . . ?
H10G C104 H10H 108.2 . . ?
O12 C105 C106 106.8(9) . . ?
O12 C105 H10I 110.4 . . ?
C106 C105 H10I 110.4 . . ?
O12 C105 H10J 110.4 . . ?
C106 C105 H10J 110.4 . . ?
H10I C105 H10J 108.6 . . ?
N12 C106 C105 115.1(9) . . ?
N12 C106 H10K 108.5 . . ?
C105 C106 H10K 108.5 . . ?
N12 C106 H10L 108.5 . . ?
C105 C106 H10L 108.5 . . ?
H10K C106 H10L 107.5 . . ?
C108 C107 N11 114.0(9) . . ?
C108 C107 H10M 108.8 . . ?
N11 C107 H10M 108.8 . . ?
C108 C107 H10N 108.8 . . ?
N11 C107 H10N 108.8 . . ?
H10M C107 H10N 107.6 . . ?
O13 C108 C107 109.8(8) . . ?
O13 C108 H10O 109.7 . . ?
C107 C108 H10O 109.7 . . ?
O13 C108 H10P 109.7 . . ?
C107 C108 H10P 109.7 . . ?
H10O C108 H10P 108.2 . . ?
O13 C109 C110 108.8(8) . . ?
O13 C109 H10Q 109.9 . . ?
C110 C109 H10Q 109.9 . . ?
O13 C109 H10R 109.9 . . ?
C110 C109 H10R 109.9 . . ?
H10Q C109 H10R 108.3 . . ?
O14 C110 C109 108.8(8) . . ?
O14 C110 H11A 109.9 . . ?
C109 C110 H11A 109.9 . . ?
O14 C110 H11B 109.9 . . ?
C109 C110 H11B 109.9 . . ?
H11A C110 H11B 108.3 . . ?
O14 C111 C112 108.8(8) . . ?
O14 C111 H11C 109.9 . . ?
C112 C111 H11C 109.9 . . ?
O14 C111 H11D 109.9 . . ?
C112 C111 H11D 109.9 . . ?
H11C C111 H11D 108.3 . . ?
N12 C112 C111 114.0(8) . . ?
N12 C112 H11E 108.7 . . ?
C111 C112 H11E 108.7 . . ?
N12 C112 H11F 108.7 . . ?
C111 C112 H11F 108.7 . . ?
H11E C112 H11F 107.6 . . ?
N11 C113 C114 112.1(8) . . ?
N11 C113 H11G 109.2 . . ?
C114 C113 H11G 109.2 . . ?
N11 C113 H11H 109.2 . . ?
C114 C113 H11H 109.2 . . ?
H11G C113 H11H 107.9 . . ?
O15 C114 C113 109.7(9) . . ?
O15 C114 H11I 109.7 . . ?
C113 C114 H11I 109.7 . . ?
O15 C114 H11J 109.7 . . ?
C113 C114 H11J 109.7 . . ?
H11I C114 H11J 108.2 . . ?
O15 C115 C116 110.1(8) . . ?
O15 C115 H11K 109.6 . . ?
C116 C115 H11K 109.6 . . ?
O15 C115 H11L 109.6 . . ?
C116 C115 H11L 109.6 . . ?
H11K C115 H11L 108.2 . . ?
O16 C116 C115 109.7(8) . . ?
O16 C116 H11M 109.7 . . ?
C115 C116 H11M 109.7 . . ?
O16 C116 H11N 109.7 . . ?
C115 C116 H11N 109.7 . . ?
H11M C116 H11N 108.2 . . ?
O16 C117 C118 109.4(8) . . ?
O16 C117 H11O 109.8 . . ?
C118 C117 H11O 109.8 . . ?
O16 C117 H11P 109.8 . . ?
C118 C117 H11P 109.8 . . ?
H11O C117 H11P 108.3 . . ?
N12 C118 C117 112.4(9) . . ?
N12 C118 H11Q 109.1 . . ?
C117 C118 H11Q 109.1 . . ?
N12 C118 H11R 109.1 . . ?
C117 C118 H11R 109.1 . . ?
H11Q C118 H11R 107.8 . . ?
N21 C201 C202 115.2(9) . . ?
N21 C201 H20A 108.5 . . ?
C202 C201 H20A 108.5 . . ?
N21 C201 H20B 108.5 . . ?
C202 C201 H20B 108.5 . . ?
H20A C201 H20B 107.5 . . ?
O21 C202 C201 109.5(8) . . ?
O21 C202 H20C 109.8 . . ?
C201 C202 H20C 109.8 . . ?
O21 C202 H20D 109.8 . . ?
C201 C202 H20D 109.8 . . ?
H20C C202 H20D 108.2 . . ?
O21 C203 C204 106.7(8) . . ?
O21 C203 H20E 110.4 . . ?
C204 C203 H20E 110.4 . . ?
O21 C203 H20F 110.4 . . ?
C204 C203 H20F 110.4 . . ?
H20E C203 H20F 108.6 . . ?
O22 C204 C203 107.8(9) . . ?
O22 C204 H20G 110.2 . . ?
C203 C204 H20G 110.2 . . ?
O22 C204 H20H 110.2 . . ?
C203 C204 H20H 110.2 . . ?
H20G C204 H20H 108.5 . . ?
O22 C205 C206 107.9(9) . . ?
O22 C205 H20I 110.1 . . ?
C206 C205 H20I 110.1 . . ?
O22 C205 H20J 110.1 . . ?
C206 C205 H20J 110.1 . . ?
H20I C205 H20J 108.4 . . ?
N22 C206 C205 115.0(10) . . ?
N22 C206 H20K 108.5 . . ?
C205 C206 H20K 108.5 . . ?
N22 C206 H20L 108.5 . . ?
C205 C206 H20L 108.5 . . ?
H20K C206 H20L 107.5 . . ?
N21 C207 C208 114.1(8) . . ?
N21 C207 H20M 108.7 . . ?
C208 C207 H20M 108.7 . . ?
N21 C207 H20N 108.7 . . ?
C208 C207 H20N 108.7 . . ?
H20M C207 H20N 107.6 . . ?
O23 C208 C207 108.2(8) . . ?
O23 C208 H20O 110.1 . . ?
C207 C208 H20O 110.1 . . ?
O23 C208 H20P 110.1 . . ?
C207 C208 H20P 110.1 . . ?
H20O C208 H20P 108.4 . . ?
O23 C209 C210 106.8(9) . . ?
O23 C209 H20Q 110.4 . . ?
C210 C209 H20Q 110.4 . . ?
O23 C209 H20R 110.4 . . ?
C210 C209 H20R 110.4 . . ?
H20Q C209 H20R 108.6 . . ?
O24 C210 C209 107.7(8) . . ?
O24 C210 H21A 110.2 . . ?
C209 C210 H21A 110.2 . . ?
O24 C210 H21B 110.2 . . ?
C209 C210 H21B 110.2 . . ?
H21A C210 H21B 108.5 . . ?
O24 C211 C212 108.5(9) . . ?
O24 C211 H21C 110.0 . . ?
C212 C211 H21C 110.0 . . ?
O24 C211 H21D 110.0 . . ?
C212 C211 H21D 110.0 . . ?
H21C C211 H21D 108.4 . . ?
N22 C212 C211 114.8(9) . . ?
N22 C212 H21E 108.6 . . ?
C211 C212 H21E 108.6 . . ?
N22 C212 H21F 108.6 . . ?
C211 C212 H21F 108.6 . . ?
H21E C212 H21F 107.5 . . ?
N21 C213 C214 113.4(9) . . ?
N21 C213 H21G 108.9 . . ?
C214 C213 H21G 108.9 . . ?
N21 C213 H21H 108.9 . . ?
C214 C213 H21H 108.9 . . ?
H21G C213 H21H 107.7 . . ?
O25 C214 C213 109.4(9) . . ?
O25 C214 H21I 109.8 . . ?
C213 C214 H21I 109.8 . . ?
O25 C214 H21J 109.8 . . ?
C213 C214 H21J 109.8 . . ?
H21I C214 H21J 108.3 . . ?
O25 C215 C216 108.8(8) . . ?
O25 C215 H21K 109.9 . . ?
C216 C215 H21K 109.9 . . ?
O25 C215 H21L 109.9 . . ?
C216 C215 H21L 109.9 . . ?
H21K C215 H21L 108.3 . . ?
O26 C216 C215 108.0(9) . . ?
O26 C216 H21M 110.1 . . ?
C215 C216 H21M 110.1 . . ?
O26 C216 H21N 110.1 . . ?
C215 C216 H21N 110.1 . . ?
H21M C216 H21N 108.4 . . ?
O26 C217 C218 107.0(9) . . ?
O26 C217 H21O 110.3 . . ?
C218 C217 H21O 110.3 . . ?
O26 C217 H21P 110.3 . . ?
C218 C217 H21P 110.3 . . ?
H21O C217 H21P 108.6 . . ?
N22 C218 C217 114.0(8) . . ?
N22 C218 H21Q 108.7 . . ?
C217 C218 H21Q 108.7 . . ?
N22 C218 H21R 108.7 . . ?
C217 C218 H21R 108.7 . . ?
H21Q C218 H21R 107.6 . . ?
N31 C301 C302 114.7(9) . . ?
N31 C301 H30A 108.6 . . ?
C302 C301 H30A 108.6 . . ?
N31 C301 H30B 108.6 . . ?
C302 C301 H30B 108.6 . . ?
H30A C301 H30B 107.6 . . ?
O31 C302 C301 107.8(8) . . ?
O31 C302 H30C 110.1 . . ?
C301 C302 H30C 110.1 . . ?
O31 C302 H30D 110.1 . . ?
C301 C302 H30D 110.1 . . ?
H30C C302 H30D 108.5 . . ?
O31 C303 C304 108.7(8) . . ?
O31 C303 H30E 109.9 . . ?
C304 C303 H30E 109.9 . . ?
O31 C303 H30F 109.9 . . ?
C304 C303 H30F 109.9 . . ?
H30E C303 H30F 108.3 . . ?
O32 C304 C303 107.8(9) . . ?
O32 C304 H30G 110.1 . . ?
C303 C304 H30G 110.1 . . ?
O32 C304 H30H 110.1 . . ?
C303 C304 H30H 110.1 . . ?
H30G C304 H30H 108.5 . . ?
O32 C305 C306 108.4(9) . . ?
O32 C305 H30I 110.0 . . ?
C306 C305 H30I 110.0 . . ?
O32 C305 H30J 110.0 . . ?
C306 C305 H30J 110.0 . . ?
H30I C305 H30J 108.4 . . ?
N32 C306 C305 114.1(9) . . ?
N32 C306 H30K 108.7 . . ?
C305 C306 H30K 108.7 . . ?
N32 C306 H30L 108.7 . . ?
C305 C306 H30L 108.7 . . ?
H30K C306 H30L 107.6 . . ?
N31 C307 C308 115.0(10) . . ?
N31 C307 H30M 108.5 . . ?
C308 C307 H30M 108.5 . . ?
N31 C307 H30N 108.5 . . ?
C308 C307 H30N 108.5 . . ?
H30M C307 H30N 107.5 . . ?
O33 C308 C307 107.0(9) . . ?
O33 C308 H30O 110.3 . . ?
C307 C308 H30O 110.3 . . ?
O33 C308 H30P 110.3 . . ?
C307 C308 H30P 110.3 . . ?
H30O C308 H30P 108.6 . . ?
O33 C309 C310 108.2(8) . . ?
O33 C309 H30Q 110.0 . . ?
C310 C309 H30Q 110.0 . . ?
O33 C309 H30R 110.0 . . ?
C310 C309 H30R 110.0 . . ?
H30Q C309 H30R 108.4 . . ?
O34 C310 C309 110.3(9) . . ?
O34 C310 H31A 109.6 . . ?
C309 C310 H31A 109.6 . . ?
O34 C310 H31B 109.6 . . ?
C309 C310 H31B 109.6 . . ?
H31A C310 H31B 108.1 . . ?
O34 C311 C312 109.2(9) . . ?
O34 C311 H31C 109.8 . . ?
C312 C311 H31C 109.8 . . ?
O34 C311 H31D 109.8 . . ?
C312 C311 H31D 109.8 . . ?
H31C C311 H31D 108.3 . . ?
N32 C312 C311 113.5(9) . . ?
N32 C312 H31E 108.9 . . ?
C311 C312 H31E 108.9 . . ?
N32 C312 H31F 108.9 . . ?
C311 C312 H31F 108.9 . . ?
H31E C312 H31F 107.7 . . ?
N31 C313 C314 115.6(9) . . ?
N31 C313 H31G 108.4 . . ?
C314 C313 H31G 108.4 . . ?
N31 C313 H31H 108.4 . . ?
C314 C313 H31H 108.4 . . ?
H31G C313 H31H 107.4 . . ?
O35 C314 C313 110.1(9) . . ?
O35 C314 H31I 109.6 . . ?
C313 C314 H31I 109.6 . . ?
O35 C314 H31J 109.6 . . ?
C313 C314 H31J 109.6 . . ?
H31I C314 H31J 108.2 . . ?
O35 C315 C316 109.3(9) . . ?
O35 C315 H31K 109.8 . . ?
C316 C315 H31K 109.8 . . ?
O35 C315 H31L 109.8 . . ?
C316 C315 H31L 109.8 . . ?
H31K C315 H31L 108.3 . . ?
O36 C316 C315 109.6(10) . . ?
O36 C316 H31M 109.7 . . ?
C315 C316 H31M 109.7 . . ?
O36 C316 H31N 109.7 . . ?
C315 C316 H31N 109.7 . . ?
H31M C316 H31N 108.2 . . ?
O36 C317 C318 109.6(9) . . ?
O36 C317 H31O 109.8 . . ?
C318 C317 H31O 109.8 . . ?
O36 C317 H31P 109.8 . . ?
C318 C317 H31P 109.8 . . ?
H31O C317 H31P 108.2 . . ?
N32 C318 C317 114.4(9) . . ?
N32 C318 H31Q 108.7 . . ?
C317 C318 H31Q 108.7 . . ?
N32 C318 H31R 108.7 . . ?
C317 C318 H31R 108.7 . . ?
H31Q C318 H31R 107.6 . . ?
N41 C401 C402 116.1(10) . . ?
N41 C401 H40A 108.2 . . ?
C402 C401 H40A 108.2 . . ?
N41 C401 H40B 108.2 . . ?
C402 C401 H40B 108.2 . . ?
H40A C401 H40B 107.4 . . ?
O41 C402 C401 108.0(9) . . ?
O41 C402 H40C 110.1 . . ?
C401 C402 H40C 110.1 . . ?
O41 C402 H40D 110.1 . . ?
C401 C402 H40D 110.1 . . ?
H40C C402 H40D 108.4 . . ?
O41 C403 C404 109.9(10) . . ?
O41 C403 H40E 109.7 . . ?
C404 C403 H40E 109.7 . . ?
O41 C403 H40F 109.7 . . ?
C404 C403 H40F 109.7 . . ?
H40E C403 H40F 108.2 . . ?
O42 C404 C403 108.7(10) . . ?
O42 C404 H40G 109.9 . . ?
C403 C404 H40G 109.9 . . ?
O42 C404 H40H 109.9 . . ?
C403 C404 H40H 109.9 . . ?
H40G C404 H40H 108.3 . . ?
O42 C405 C406 109.5(9) . . ?
O42 C405 H40I 109.8 . . ?
C406 C405 H40I 109.8 . . ?
O42 C405 H40J 109.8 . . ?
C406 C405 H40J 109.8 . . ?
H40I C405 H40J 108.2 . . ?
N42 C406 C405 114.2(9) . . ?
N42 C406 H40K 108.7 . . ?
C405 C406 H40K 108.7 . . ?
N42 C406 H40L 108.7 . . ?
C405 C406 H40L 108.7 . . ?
H40K C406 H40L 107.6 . . ?
N41 C407 C408 114.6(9) . . ?
N41 C407 H40M 108.6 . . ?
C408 C407 H40M 108.6 . . ?
N41 C407 H40N 108.6 . . ?
C408 C407 H40N 108.6 . . ?
H40M C407 H40N 107.6 . . ?
O43 C408 C407 108.3(9) . . ?
O43 C408 H40O 110.0 . . ?
C407 C408 H40O 110.0 . . ?
O43 C408 H40P 110.0 . . ?
C407 C408 H40P 110.0 . . ?
H40O C408 H40P 108.4 . . ?
O43 C409 C410 110.3(9) . . ?
O43 C409 H40Q 109.6 . . ?
C410 C409 H40Q 109.6 . . ?
O43 C409 H40R 109.6 . . ?
C410 C409 H40R 109.6 . . ?
H40Q C409 H40R 108.1 . . ?
O44 C410 C409 108.5(9) . . ?
O44 C410 H41A 110.0 . . ?
C409 C410 H41A 110.0 . . ?
O44 C410 H41B 110.0 . . ?
C409 C410 H41B 110.0 . . ?
H41A C410 H41B 108.4 . . ?
O44 C411 C412 108.4(8) . . ?
O44 C411 H41C 110.0 . . ?
C412 C411 H41C 110.0 . . ?
O44 C411 H41D 110.0 . . ?
C412 C411 H41D 110.0 . . ?
H41C C411 H41D 108.4 . . ?
N42 C412 C411 113.8(10) . . ?
N42 C412 H41E 108.8 . . ?
C411 C412 H41E 108.8 . . ?
N42 C412 H41F 108.8 . . ?
C411 C412 H41F 108.8 . . ?
H41E C412 H41F 107.7 . . ?
N41 C413 C414 114.1(9) . . ?
N41 C413 H41G 108.7 . . ?
C414 C413 H41G 108.7 . . ?
N41 C413 H41H 108.7 . . ?
C414 C413 H41H 108.7 . . ?
H41G C413 H41H 107.6 . . ?
O45 C414 C413 110.0(9) . . ?
O45 C414 H41I 109.7 . . ?
C413 C414 H41I 109.7 . . ?
O45 C414 H41J 109.7 . . ?
C413 C414 H41J 109.7 . . ?
H41I C414 H41J 108.2 . . ?
O45 C415 C416 108.7(8) . . ?
O45 C415 H41K 109.9 . . ?
C416 C415 H41K 109.9 . . ?
O45 C415 H41L 109.9 . . ?
C416 C415 H41L 109.9 . . ?
H41K C415 H41L 108.3 . . ?
O46 C416 C415 108.9(9) . . ?
O46 C416 H41M 109.9 . . ?
C415 C416 H41M 109.9 . . ?
O46 C416 H41N 109.9 . . ?
C415 C416 H41N 109.9 . . ?
H41M C416 H41N 108.3 . . ?
O46 C417 C418 109.5(9) . . ?
O46 C417 H41O 109.8 . . ?
C418 C417 H41O 109.8 . . ?
O46 C417 H41P 109.8 . . ?
C418 C417 H41P 109.8 . . ?
H41O C417 H41P 108.2 . . ?
N42 C418 C417 113.2(9) . . ?
N42 C418 H41Q 108.9 . . ?
C417 C418 H41Q 108.9 . . ?
N42 C418 H41R 108.9 . . ?
C417 C418 H41R 108.9 . . ?
H41Q C418 H41R 107.8 . . ?
N51 C501 C502 113.7(9) . . ?
N51 C501 H50A 108.8 . . ?
C502 C501 H50A 108.8 . . ?
N51 C501 H50B 108.8 . . ?
C502 C501 H50B 108.8 . . ?
H50A C501 H50B 107.7 . . ?
O51 C502 C501 110.1(9) . . ?
O51 C502 H50C 109.6 . . ?
C501 C502 H50C 109.6 . . ?
O51 C502 H50D 109.6 . . ?
C501 C502 H50D 109.6 . . ?
H50C C502 H50D 108.2 . . ?
O51 C503 C504 108.7(9) . . ?
O51 C503 H50E 110.0 . . ?
C504 C503 H50E 110.0 . . ?
O51 C503 H50F 110.0 . . ?
C504 C503 H50F 110.0 . . ?
H50E C503 H50F 108.3 . . ?
O52 C504 C503 109.5(9) . . ?
O52 C504 H50G 109.8 . . ?
C503 C504 H50G 109.8 . . ?
O52 C504 H50H 109.8 . . ?
C503 C504 H50H 109.8 . . ?
H50G C504 H50H 108.2 . . ?
O52 C505 C506 112.4(8) . . ?
O52 C505 H50I 109.1 . . ?
C506 C505 H50I 109.1 . . ?
O52 C505 H50J 109.1 . . ?
C506 C505 H50J 109.1 . . ?
H50I C505 H50J 107.9 . . ?
N52 C506 C505 112.6(9) . . ?
N52 C506 H50K 109.1 . . ?
C505 C506 H50K 109.1 . . ?
N52 C506 H50L 109.1 . . ?
C505 C506 H50L 109.1 . . ?
H50K C506 H50L 107.8 . . ?
N51 C507 C508 113.9(9) . . ?
N51 C507 H50M 108.8 . . ?
C508 C507 H50M 108.8 . . ?
N51 C507 H50N 108.8 . . ?
C508 C507 H50N 108.8 . . ?
H50M C507 H50N 107.7 . . ?
O53 C508 C507 106.5(9) . . ?
O53 C508 H50O 110.4 . . ?
C507 C508 H50O 110.4 . . ?
O53 C508 H50P 110.4 . . ?
C507 C508 H50P 110.4 . . ?
H50O C508 H50P 108.6 . . ?
C510 C509 O53 110.7(9) . . ?
C510 C509 H50Q 109.5 . . ?
O53 C509 H50Q 109.5 . . ?
C510 C509 H50R 109.5 . . ?
O53 C509 H50R 109.5 . . ?
H50Q C509 H50R 108.1 . . ?
O54 C510 C509 109.3(9) . . ?
O54 C510 H51A 109.8 . . ?
C509 C510 H51A 109.8 . . ?
O54 C510 H51B 109.8 . . ?
C509 C510 H51B 109.8 . . ?
H51A C510 H51B 108.3 . . ?
O54 C511 C512 112.5(10) . . ?
O54 C511 H51C 109.1 . . ?
C512 C511 H51C 109.1 . . ?
O54 C511 H51D 109.1 . . ?
C512 C511 H51D 109.1 . . ?
H51C C511 H51D 107.8 . . ?
C511 C512 N52 114.8(9) . . ?
C511 C512 H51E 108.6 . . ?
N52 C512 H51E 108.6 . . ?
C511 C512 H51F 108.6 . . ?
N52 C512 H51F 108.6 . . ?
H51E C512 H51F 107.5 . . ?
N51 C513 C514 113.9(9) . . ?
N51 C513 H51G 108.8 . . ?
C514 C513 H51G 108.8 . . ?
N51 C513 H51H 108.8 . . ?
C514 C513 H51H 108.8 . . ?
H51G C513 H51H 107.7 . . ?
O55 C514 C513 109.4(9) . . ?
O55 C514 H51I 109.8 . . ?
C513 C514 H51I 109.8 . . ?
O55 C514 H51J 109.8 . . ?
C513 C514 H51J 109.8 . . ?
H51I C514 H51J 108.2 . . ?
O55 C515 C516 109.1(10) . . ?
O55 C515 H51K 109.9 . . ?
C516 C515 H51K 109.9 . . ?
O55 C515 H51L 109.9 . . ?
C516 C515 H51L 109.9 . . ?
H51K C515 H51L 108.3 . . ?
O56 C516 C515 109.8(10) . . ?
O56 C516 H51M 109.7 . . ?
C515 C516 H51M 109.7 . . ?
O56 C516 H51N 109.7 . . ?
C515 C516 H51N 109.7 . . ?
H51M C516 H51N 108.2 . . ?
O56 C517 C518 109.5(9) . . ?
O56 C517 H51O 109.8 . . ?
C518 C517 H51O 109.8 . . ?
O56 C517 H51P 109.8 . . ?
C518 C517 H51P 109.8 . . ?
H51O C517 H51P 108.2 . . ?
N52 C518 C517 112.2(10) . . ?
N52 C518 H51Q 109.2 . . ?
C517 C518 H51Q 109.2 . . ?
N52 C518 H51R 109.2 . . ?
C517 C518 H51R 109.2 . . ?
H51Q C518 H51R 107.9 . . ?
N61 C601 C602 114.2(8) . . ?
N61 C601 H60A 108.7 . . ?
C602 C601 H60A 108.7 . . ?
N61 C601 H60B 108.7 . . ?
C602 C601 H60B 108.7 . . ?
H60A C601 H60B 107.6 . . ?
O61 C602 C601 110.0(9) . . ?
O61 C602 H60C 109.7 . . ?
C601 C602 H60C 109.7 . . ?
O61 C602 H60D 109.7 . . ?
C601 C602 H60D 109.7 . . ?
H60C C602 H60D 108.2 . . ?
O61 C603 C604 108.1(9) . . ?
O61 C603 H60E 110.1 . . ?
C604 C603 H60E 110.1 . . ?
O61 C603 H60F 110.1 . . ?
C604 C603 H60F 110.1 . . ?
H60E C603 H60F 108.4 . . ?
O62 C604 C603 109.4(9) . . ?
O62 C604 H60G 109.8 . . ?
C603 C604 H60G 109.8 . . ?
O62 C604 H60H 109.8 . . ?
C603 C604 H60H 109.8 . . ?
H60G C604 H60H 108.2 . . ?
O62 C605 C606 109.5(9) . . ?
O62 C605 H60I 109.8 . . ?
C606 C605 H60I 109.8 . . ?
O62 C605 H60J 109.8 . . ?
C606 C605 H60J 109.8 . . ?
H60I C605 H60J 108.2 . . ?
N62 C606 C605 112.7(8) . . ?
N62 C606 H60K 109.0 . . ?
C605 C606 H60K 109.0 . . ?
N62 C606 H60L 109.0 . . ?
C605 C606 H60L 109.0 . . ?
H60K C606 H60L 107.8 . . ?
N61 C607 C608 113.5(8) . . ?
N61 C607 H60M 108.9 . . ?
C608 C607 H60M 108.9 . . ?
N61 C607 H60N 108.9 . . ?
C608 C607 H60N 108.9 . . ?
H60M C607 H60N 107.7 . . ?
O63 C608 C607 109.3(8) . . ?
O63 C608 H60O 109.8 . . ?
C607 C608 H60O 109.8 . . ?
O63 C608 H60P 109.8 . . ?
C607 C608 H60P 109.8 . . ?
H60O C608 H60P 108.3 . . ?
O63 C609 C610 108.1(9) . . ?
O63 C609 H60Q 110.1 . . ?
C610 C609 H60Q 110.1 . . ?
O63 C609 H60R 110.1 . . ?
C610 C609 H60R 110.1 . . ?
H60Q C609 H60R 108.4 . . ?
O64 C610 C609 109.4(8) . . ?
O64 C610 H61A 109.8 . . ?
C609 C610 H61A 109.8 . . ?
O64 C610 H61B 109.8 . . ?
C609 C610 H61B 109.8 . . ?
H61A C610 H61B 108.2 . . ?
O64 C611 C612 110.0(9) . . ?
O64 C611 H61C 109.7 . . ?
C612 C611 H61C 109.7 . . ?
O64 C611 H61D 109.7 . . ?
C612 C611 H61D 109.7 . . ?
H61C C611 H61D 108.2 . . ?
N62 C612 C611 114.4(8) . . ?
N62 C612 H61E 108.7 . . ?
C611 C612 H61E 108.7 . . ?
N62 C612 H61F 108.7 . . ?
C611 C612 H61F 108.7 . . ?
H61E C612 H61F 107.6 . . ?
N61 C613 C614 113.1(9) . . ?
N61 C613 H61G 109.0 . . ?
C614 C613 H61G 109.0 . . ?
N61 C613 H61H 109.0 . . ?
C614 C613 H61H 109.0 . . ?
H61G C613 H61H 107.8 . . ?
O65 C614 C613 109.8(8) . . ?
O65 C614 H61I 109.7 . . ?
C613 C614 H61I 109.7 . . ?
O65 C614 H61J 109.7 . . ?
C613 C614 H61J 109.7 . . ?
H61I C614 H61J 108.2 . . ?
O65 C615 C616 109.5(10) . . ?
O65 C615 H61K 109.8 . . ?
C616 C615 H61K 109.8 . . ?
O65 C615 H61L 109.8 . . ?
C616 C615 H61L 109.8 . . ?
H61K C615 H61L 108.2 . . ?
O66 C616 C615 111.3(10) . . ?
O66 C616 H61M 109.4 . . ?
C615 C616 H61M 109.4 . . ?
O66 C616 H61N 109.4 . . ?
C615 C616 H61N 109.4 . . ?
H61M C616 H61N 108.0 . . ?
O66 C617 C618 108.7(9) . . ?
O66 C617 H61O 110.0 . . ?
C618 C617 H61O 110.0 . . ?
O66 C617 H61P 110.0 . . ?
C618 C617 H61P 110.0 . . ?
H61O C617 H61P 108.3 . . ?
N62 C618 C617 112.2(9) . . ?
N62 C618 H61Q 109.2 . . ?
C617 C618 H61Q 109.2 . . ?
N62 C618 H61R 109.2 . . ?
C617 C618 H61R 109.2 . . ?
H61Q C618 H61R 107.9 . . ?
C1S N1S H1S3 109.5 . . ?
C1S N1S H1S4 109.5 . . ?
H1S3 N1S H1S4 109.5 . . ?
C1S N1S H1S5 109.5 . . ?
H1S3 N1S H1S5 109.5 . . ?
H1S4 N1S H1S5 109.5 . . ?
N1S C1S C2S 114(2) . . ?
N1S C1S H1S1 108.8 . . ?
C2S C1S H1S1 108.8 . . ?
N1S C1S H1S2 108.8 . . ?
C2S C1S H1S2 108.8 . . ?
H1S1 C1S H1S2 107.7 . . ?
N2S C2S C1S 106(3) . . ?
N2S C2S H2S1 110.5 . . ?
C1S C2S H2S1 110.5 . . ?
N2S C2S H2S2 110.5 . . ?
C1S C2S H2S2 110.5 . . ?
H2S1 C2S H2S2 108.7 . . ?
C2S N2S H2S3 109.5 . . ?
C2S N2S H2S4 109.5 . . ?
H2S3 N2S H2S4 109.5 . . ?
C2S N2S H2S5 109.5 . . ?
H2S3 N2S H2S5 109.5 . . ?
H2S4 N2S H2S5 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb11 Pb12 3.0611(6) . ?
Pb11 Pb15 3.0638(5) . ?
Pb11 Pb14 3.0707(5) . ?
Pb11 Pb13 3.0836(6) . ?
Pb13 Pb17 3.1054(5) . ?
Pb13 Pb16 3.1079(6) . ?
Pb13 Pb14 3.2962(6) . ?
Pb13 Pb12 3.3209(5) . ?
Pb14 Pb17 3.0838(6) . ?
Pb14 Pb18 3.0984(5) . ?
Pb14 Pb15 3.3970(5) . ?
Pb15 Pb19 3.0632(5) . ?
Pb15 Pb18 3.1066(5) . ?
Pb15 Pb12 3.2997(6) . ?
Pb12 Pb16 3.0397(6) . ?
Pb12 Pb19 3.0691(5) . ?
Pb17 Zn11 2.8332(12) . ?
Pb17 Pb16 3.2570(5) . ?
Pb17 Pb18 3.2881(5) . ?
Pb18 Zn11 2.8470(13) . ?
Pb18 Pb19 3.3049(5) . ?
Pb19 Zn11 2.8347(13) . ?
Pb19 Pb16 3.2852(5) . ?
Pb16 Zn11 2.8513(13) . ?
Zn11 C11 2.044(9) . ?
C11 C13 1.501(14) . ?
C11 C12 1.523(14) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Pb1 Pb5 3.0514(5) . ?
Pb1 Pb2 3.0657(5) . ?
Pb1 Pb4 3.0713(6) . ?
Pb1 Pb3 3.0835(5) . ?
Pb3 Pb6 3.0833(5) . ?
Pb3 Pb7 3.0983(6) . ?
Pb3 Pb4 3.3111(5) . ?
Pb3 Pb2 3.3489(5) . ?
Pb4 Pb7 3.0671(5) . ?
Pb4 Pb8 3.1059(5) . ?
Pb4 Pb5 3.4250(5) . ?
Pb5 Pb9 3.0244(5) . ?
Pb5 Pb8 3.0730(6) . ?
Pb5 Pb2 3.3237(6) . ?
Pb2 Pb6 3.0706(5) . ?
Pb2 Pb9 3.0718(5) . ?
Pb7 Zn1 2.8013(12) . ?
Pb7 Pb8 3.2501(5) . ?
Pb7 Pb6 3.2977(5) . ?
Pb8 Zn1 2.8574(12) . ?
Pb8 Pb9 3.2325(5) . ?
Pb9 Zn1 2.8471(13) . ?
Pb9 Pb6 3.3179(5) . ?
Pb6 Zn1 2.8445(13) . ?
Zn1 C1 2.021(10) . ?
C1 C2 1.508(15) . ?
C1 C3 1.572(15) . ?
C1 H21 1.0000 . ?
C2 H22A 0.9800 . ?
C2 H22B 0.9800 . ?
C2 H22C 0.9800 . ?
C3 H23A 0.9800 . ?
C3 H23B 0.9800 . ?
C3 H23C 0.9800 . ?
N11 C101 1.463(14) . ?
N11 C113 1.469(13) . ?
N11 C107 1.489(14) . ?
N12 C106 1.466(14) . ?
N12 C118 1.478(13) . ?
N12 C112 1.487(12) . ?
N21 C201 1.462(13) . ?
N21 C207 1.465(13) . ?
N21 C213 1.474(13) . ?
N22 C206 1.451(14) . ?
N22 C212 1.465(13) . ?
N22 C218 1.476(15) . ?
N31 C301 1.452(14) . ?
N31 C313 1.455(14) . ?
N31 C307 1.470(14) . ?
N32 C312 1.452(13) . ?
N32 C318 1.460(14) . ?
N32 C306 1.492(13) . ?
N41 C407 1.434(14) . ?
N41 C401 1.448(13) . ?
N41 C413 1.482(15) . ?
N42 C406 1.465(14) . ?
N42 C418 1.467(13) . ?
N42 C412 1.484(14) . ?
N51 C507 1.455(14) . ?
N51 C513 1.472(14) . ?
N51 C501 1.473(13) . ?
N52 C518 1.471(15) . ?
N52 C512 1.477(14) . ?
N52 C506 1.490(14) . ?
N61 C607 1.441(13) . ?
N61 C601 1.443(14) . ?
N61 C613 1.468(14) . ?
N62 C606 1.461(13) . ?
N62 C618 1.475(13) . ?
N62 C612 1.482(14) . ?
O11 C102 1.408(13) . ?
O11 C103 1.412(13) . ?
O12 C105 1.422(14) . ?
O12 C104 1.435(12) . ?
O13 C109 1.417(12) . ?
O13 C108 1.452(12) . ?
O14 C110 1.430(12) . ?
O14 C111 1.432(11) . ?
O15 C115 1.422(12) . ?
O15 C114 1.440(12) . ?
O16 C116 1.414(11) . ?
O16 C117 1.426(12) . ?
O21 C203 1.419(13) . ?
O21 C202 1.452(12) . ?
O22 C204 1.425(13) . ?
O22 C205 1.440(13) . ?
O23 C208 1.414(12) . ?
O23 C209 1.433(12) . ?
O24 C211 1.418(13) . ?
O24 C210 1.420(13) . ?
O25 C214 1.410(14) . ?
O25 C215 1.415(13) . ?
O26 C216 1.420(12) . ?
O26 C217 1.429(13) . ?
O31 C303 1.422(13) . ?
O31 C302 1.429(12) . ?
O32 C304 1.415(13) . ?
O32 C305 1.440(12) . ?
O33 C308 1.413(13) . ?
O33 C309 1.417(12) . ?
O34 C310 1.401(13) . ?
O34 C311 1.414(13) . ?
O35 C314 1.398(14) . ?
O35 C315 1.435(13) . ?
O36 C316 1.415(13) . ?
O36 C317 1.427(13) . ?
O41 C402 1.407(15) . ?
O41 C403 1.446(14) . ?
O42 C405 1.402(14) . ?
O42 C404 1.435(14) . ?
O43 C408 1.391(14) . ?
O43 C409 1.428(14) . ?
O44 C410 1.423(14) . ?
O44 C411 1.448(13) . ?
O45 C415 1.409(12) . ?
O45 C414 1.436(14) . ?
O46 C416 1.411(13) . ?
O46 C417 1.420(14) . ?
O51 C503 1.423(12) . ?
O51 C502 1.428(12) . ?
O52 C504 1.431(12) . ?
O52 C505 1.453(11) . ?
O53 C508 1.414(12) . ?
O53 C509 1.450(13) . ?
O54 C511 1.418(13) . ?
O54 C510 1.427(14) . ?
O55 C515 1.431(15) . ?
O55 C514 1.441(13) . ?
O56 C516 1.425(15) . ?
O56 C517 1.429(13) . ?
O61 C603 1.437(12) . ?
O61 C602 1.440(13) . ?
O62 C605 1.420(13) . ?
O62 C604 1.434(13) . ?
O63 C609 1.415(13) . ?
O63 C608 1.419(12) . ?
O64 C610 1.414(12) . ?
O64 C611 1.428(11) . ?
O65 C614 1.422(12) . ?
O65 C615 1.432(14) . ?
O66 C617 1.410(13) . ?
O66 C616 1.412(14) . ?
C101 C102 1.514(17) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.472(18) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.499(15) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.485(16) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.504(14) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.492(14) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.516(14) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.497(15) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 C118 1.503(14) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C201 C202 1.483(15) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.537(15) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 C206 1.534(17) . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 C208 1.526(14) . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 C210 1.541(16) . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.507(16) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 C214 1.533(16) . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 C216 1.524(16) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 C218 1.515(16) . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
C301 C302 1.496(17) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.499(15) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 C306 1.504(15) . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 C308 1.525(15) . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C309 C310 1.474(16) . ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.526(17) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 C314 1.527(16) . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C315 C316 1.526(17) . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C316 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C317 C318 1.503(15) . ?
C317 H31O 0.9900 . ?
C317 H31P 0.9900 . ?
C318 H31Q 0.9900 . ?
C318 H31R 0.9900 . ?
C401 C402 1.517(16) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 C404 1.495(18) . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C405 C406 1.508(15) . ?
C405 H40I 0.9900 . ?
C405 H40J 0.9900 . ?
C406 H40K 0.9900 . ?
C406 H40L 0.9900 . ?
C407 C408 1.529(17) . ?
C407 H40M 0.9900 . ?
C407 H40N 0.9900 . ?
C408 H40O 0.9900 . ?
C408 H40P 0.9900 . ?
C409 C410 1.488(17) . ?
C409 H40Q 0.9900 . ?
C409 H40R 0.9900 . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 C412 1.512(17) . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C412 H41E 0.9900 . ?
C412 H41F 0.9900 . ?
C413 C414 1.511(16) . ?
C413 H41G 0.9900 . ?
C413 H41H 0.9900 . ?
C414 H41I 0.9900 . ?
C414 H41J 0.9900 . ?
C415 C416 1.513(16) . ?
C415 H41K 0.9900 . ?
C415 H41L 0.9900 . ?
C416 H41M 0.9900 . ?
C416 H41N 0.9900 . ?
C417 C418 1.516(16) . ?
C417 H41O 0.9900 . ?
C417 H41P 0.9900 . ?
C418 H41Q 0.9900 . ?
C418 H41R 0.9900 . ?
C501 C502 1.518(15) . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C502 H50C 0.9900 . ?
C502 H50D 0.9900 . ?
C503 C504 1.493(15) . ?
C503 H50E 0.9900 . ?
C503 H50F 0.9900 . ?
C504 H50G 0.9900 . ?
C504 H50H 0.9900 . ?
C505 C506 1.512(15) . ?
C505 H50I 0.9900 . ?
C505 H50J 0.9900 . ?
C506 H50K 0.9900 . ?
C506 H50L 0.9900 . ?
C507 C508 1.564(15) . ?
C507 H50M 0.9900 . ?
C507 H50N 0.9900 . ?
C508 H50O 0.9900 . ?
C508 H50P 0.9900 . ?
C509 C510 1.448(16) . ?
C509 H50Q 0.9900 . ?
C509 H50R 0.9900 . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C511 C512 1.458(18) . ?
C511 H51C 0.9900 . ?
C511 H51D 0.9900 . ?
C512 H51E 0.9900 . ?
C512 H51F 0.9900 . ?
C513 C514 1.478(17) . ?
C513 H51G 0.9900 . ?
C513 H51H 0.9900 . ?
C514 H51I 0.9900 . ?
C514 H51J 0.9900 . ?
C515 C516 1.514(18) . ?
C515 H51K 0.9900 . ?
C515 H51L 0.9900 . ?
C516 H51M 0.9900 . ?
C516 H51N 0.9900 . ?
C517 C518 1.489(17) . ?
C517 H51O 0.9900 . ?
C517 H51P 0.9900 . ?
C518 H51Q 0.9900 . ?
C518 H51R 0.9900 . ?
C601 C602 1.492(14) . ?
C601 H60A 0.9900 . ?
C601 H60B 0.9900 . ?
C602 H60C 0.9900 . ?
C602 H60D 0.9900 . ?
C603 C604 1.504(16) . ?
C603 H60E 0.9900 . ?
C603 H60F 0.9900 . ?
C604 H60G 0.9900 . ?
C604 H60H 0.9900 . ?
C605 C606 1.530(16) . ?
C605 H60I 0.9900 . ?
C605 H60J 0.9900 . ?
C606 H60K 0.9900 . ?
C606 H60L 0.9900 . ?
C607 C608 1.526(15) . ?
C607 H60M 0.9900 . ?
C607 H60N 0.9900 . ?
C608 H60O 0.9900 . ?
C608 H60P 0.9900 . ?
C609 C610 1.517(15) . ?
C609 H60Q 0.9900 . ?
C609 H60R 0.9900 . ?
C610 H61A 0.9900 . ?
C610 H61B 0.9900 . ?
C611 C612 1.502(14) . ?
C611 H61C 0.9900 . ?
C611 H61D 0.9900 . ?
C612 H61E 0.9900 . ?
C612 H61F 0.9900 . ?
C613 C614 1.514(16) . ?
C613 H61G 0.9900 . ?
C613 H61H 0.9900 . ?
C614 H61I 0.9900 . ?
C614 H61J 0.9900 . ?
C615 C616 1.485(16) . ?
C615 H61K 0.9900 . ?
C615 H61L 0.9900 . ?
C616 H61M 0.9900 . ?
C616 H61N 0.9900 . ?
C617 C618 1.500(16) . ?
C617 H61O 0.9900 . ?
C617 H61P 0.9900 . ?
C618 H61Q 0.9900 . ?
C618 H61R 0.9900 . ?
N1S C1S 1.54(2) . ?
N1S H1S3 0.9100 . ?
N1S H1S4 0.9100 . ?
N1S H1S5 0.9100 . ?
C1S C2S 1.57(4) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S N2S 1.48(3) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
N2S H2S3 0.9100 . ?
N2S H2S4 0.9100 . ?
N2S H2S5 0.9100 . ?
