#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/50/7105071.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_7105071
loop_
_publ_author_name
'Zhou, Binbin'
'Denning, Mark S.'
'Chapman, Thomas A. D.'
'McGrady, John E.'
'Goicoechea, Jose M.'
_publ_section_title
;
 [Pb9CdCdPb9]6-: a Zintl cluster anion with an unsupported
 cadmium--cadmium bond
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   46
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              7221
_journal_page_last               7223
_journal_paper_doi               10.1039/b917185a
_journal_year                    2009
_chemical_formula_moiety
'9(C18 H36 K N2 O6), 1.5(Pb18 Cd2), 3(C2 H8 N2)'
_chemical_formula_sum            'C168 H348 Cd3 K9 N24 O54 Pb27'
_chemical_formula_weight         9851.93
_chemical_melting_point          ?
_chemical_name_systematic        '[K-(2,2,2-crypt)]6[Pb9CdCdPb9]*2en'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.3206(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.44850(10)
_cell_length_b                   26.73970(10)
_cell_length_c                   43.1335(2)
_cell_measurement_reflns_used    371890
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     26317.29(19)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            78794
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    17.641
_exptl_absorpt_correction_T_max  0.4175
_exptl_absorpt_correction_T_min  0.2260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             17940
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.022
_refine_diff_density_min         -1.959
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2566
_refine_ls_number_reflns         43674
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                28727
_reflns_number_total             43674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917185a.txt
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105071
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.83143(11) 0.27005(9) 0.15453(7) 0.0313(7) Uani 1 1 d . . .
K2 K 0.35565(11) 0.29215(9) 0.18142(6) 0.0314(7) Uani 1 1 d . . .
K3 K 0.84487(10) 0.81757(9) 0.23548(7) 0.0314(7) Uani 1 1 d . . .
K4 K 0.36700(11) 0.71700(9) 0.14742(6) 0.0308(7) Uani 1 1 d . . .
K5 K 0.10375(10) 0.60325(9) 0.18089(6) 0.0265(6) Uani 1 1 d . . .
K6 K 0.41989(11) 0.51163(9) 0.85140(6) 0.0327(7) Uani 1 1 d . . .
K7 K 0.03766(12) 0.79699(10) 0.99680(7) 0.0416(8) Uani 1 1 d . . .
K8 K 0.22880(13) 0.07117(12) 0.97747(7) 0.0504(9) Uani 1 1 d . . .
K9 K 0.49721(13) 0.77074(11) 0.01546(7) 0.0512(9) Uani 1 1 d . . .
Pb1 Pb 0.00421(2) 0.994622(19) 0.168098(13) 0.04079(14) Uani 1 1 d . . .
Pb2 Pb 0.09327(2) 0.909897(17) 0.164153(12) 0.03489(13) Uani 1 1 d . . .
Pb3 Pb 0.10845(2) 0.984260(18) 0.226950(12) 0.03412(13) Uani 1 1 d . . .
Pb4 Pb 0.08373(2) 1.084838(17) 0.180451(14) 0.04264(15) Uani 1 1 d . . .
Pb5 Pb 0.06890(2) 1.010323(18) 0.115462(12) 0.03645(14) Uani 1 1 d . . .
Pb6 Pb 0.21523(2) 0.936647(16) 0.206937(12) 0.02959(12) Uani 1 1 d . . .
Pb7 Pb 0.208573(19) 1.053941(16) 0.218448(12) 0.03260(13) Uani 1 1 d . . .
Pb8 Pb 0.17736(2) 1.075120(17) 0.141985(12) 0.03514(14) Uani 1 1 d . . .
Pb9 Pb 0.18547(2) 0.954305(17) 0.131009(12) 0.03153(12) Uani 1 1 d . . .
Cd1 Cd 0.28162(4) 1.01277(3) 0.17344(2) 0.0327(2) Uani 1 1 d . . .
Cd11 Cd 0.39244(4) 1.02631(3) 0.16725(2) 0.0319(2) Uani 1 1 d . . .
Pb11 Pb 0.66895(2) 1.043472(19) 0.168191(14) 0.04371(15) Uani 1 1 d . . .
Pb12 Pb 0.56268(2) 1.05985(2) 0.112428(13) 0.04561(15) Uani 1 1 d . . .
Pb13 Pb 0.58420(2) 1.124256(17) 0.180707(13) 0.03620(14) Uani 1 1 d . . .
Pb14 Pb 0.608835(19) 1.015818(17) 0.221681(12) 0.03277(13) Uani 1 1 d . . .
Pb15 Pb 0.58591(2) 0.953052(18) 0.152506(13) 0.03912(14) Uani 1 1 d . . .
Pb16 Pb 0.46007(2) 1.106053(16) 0.138487(12) 0.03181(13) Uani 1 1 d . . .
Pb17 Pb 0.493950(19) 1.077201(16) 0.212878(11) 0.02797(12) Uani 1 1 d . . .
Pb18 Pb 0.495705(19) 0.959046(16) 0.194143(12) 0.03155(13) Uani 1 1 d . . .
Pb19 Pb 0.46174(2) 0.990340(17) 0.119710(12) 0.03532(14) Uani 1 1 d . . .
Pb21 Pb 0.33069(2) 0.45614(2) 0.001633(13) 0.04236(15) Uani 1 1 d . . .
Pb22 Pb 0.23708(2) 0.378018(17) 0.005765(12) 0.03700(14) Uani 1 1 d . . .
Pb23 Pb 0.22632(2) 0.45670(2) -0.056689(12) 0.04104(14) Uani 1 1 d . . .
Pb24 Pb 0.26153(2) 0.554218(18) -0.007497(12) 0.03567(13) Uani 1 1 d . . .
Pb25 Pb 0.272877(19) 0.476111(16) 0.056603(11) 0.02872(12) Uani 1 1 d . . .
Pb26 Pb 0.11889(2) 0.414353(17) -0.035702(12) 0.03302(13) Uani 1 1 d . . .
Pb27 Pb 0.13411(2) 0.531866(18) -0.044144(12) 0.03556(13) Uani 1 1 d . . .
Pb28 Pb 0.168088(19) 0.545855(16) 0.031819(11) 0.02860(12) Uani 1 1 d . . .
Pb29 Pb 0.150866(19) 0.427847(16) 0.041092(11) 0.02818(12) Uani 1 1 d . . .
Cd21 Cd 0.05652(4) 0.49167(3) -0.00126(2) 0.0347(2) Uani 1 1 d . . .
C101 C 0.7583(6) 0.1487(5) 0.1303(4) 0.053(4) Uani 1 1 d . . .
H10A H 0.7319 0.1252 0.1161 0.063 Uiso 1 1 calc R . .
H10B H 0.7539 0.1427 0.1523 0.063 Uiso 1 1 calc R . .
C102 C 0.8204(6) 0.1369(5) 0.1291(3) 0.051(4) Uani 1 1 d . . .
H10C H 0.8295 0.1018 0.1359 0.062 Uiso 1 1 calc R . .
H10D H 0.8247 0.1402 0.1069 0.062 Uiso 1 1 calc R . .
C103 C 0.9202(6) 0.1627(5) 0.1457(4) 0.061(5) Uani 1 1 d . . .
H10E H 0.9235 0.1744 0.1244 0.073 Uiso 1 1 calc R . .
H10F H 0.9306 0.1268 0.1476 0.073 Uiso 1 1 calc R . .
C104 C 0.9608(5) 0.1916(5) 0.1708(4) 0.048(4) Uani 1 1 d . . .
H10G H 0.9556 0.1813 0.1920 0.057 Uiso 1 1 calc R . .
H10H H 1.0018 0.1845 0.1698 0.057 Uiso 1 1 calc R . .
C105 C 0.9890(5) 0.2721(5) 0.1883(4) 0.056(4) Uani 1 1 d . . .
H10I H 1.0294 0.2635 0.1870 0.067 Uiso 1 1 calc R . .
H10J H 0.9848 0.2644 0.2101 0.067 Uiso 1 1 calc R . .
C106 C 0.9786(5) 0.3270(5) 0.1818(4) 0.052(4) Uani 1 1 d . . .
H10K H 1.0094 0.3464 0.1964 0.062 Uiso 1 1 calc R . .
H10L H 0.9814 0.3344 0.1597 0.062 Uiso 1 1 calc R . .
C107 C 0.6831(6) 0.2108(5) 0.1300(3) 0.047(4) Uani 1 1 d . . .
H10M H 0.6560 0.1823 0.1238 0.057 Uiso 1 1 calc R . .
H10N H 0.6649 0.2407 0.1182 0.057 Uiso 1 1 calc R . .
C108 C 0.6915(5) 0.2200(5) 0.1650(3) 0.042(4) Uani 1 1 d . . .
H10O H 0.6529 0.2246 0.1702 0.051 Uiso 1 1 calc R . .
H10P H 0.7108 0.1906 0.1769 0.051 Uiso 1 1 calc R . .
C109 C 0.7276(5) 0.2749(5) 0.2064(3) 0.043(4) Uani 1 1 d . . .
H10Q H 0.7440 0.2464 0.2203 0.052 Uiso 1 1 calc R . .
H10R H 0.6873 0.2814 0.2089 0.052 Uiso 1 1 calc R . .
C110 C 0.7662(7) 0.3219(5) 0.2159(4) 0.059(4) Uani 1 1 d . . .
H11A H 0.7502 0.3502 0.2017 0.070 Uiso 1 1 calc R . .
H11B H 0.7663 0.3317 0.2381 0.070 Uiso 1 1 calc R . .
C111 C 0.8595(6) 0.3537(5) 0.2266(3) 0.051(4) Uani 1 1 d . . .
H11C H 0.8626 0.3562 0.2498 0.062 Uiso 1 1 calc R . .
H11D H 0.8423 0.3852 0.2165 0.062 Uiso 1 1 calc R . .
C112 C 0.9205(6) 0.3451(5) 0.2199(4) 0.053(4) Uani 1 1 d . . .
H11E H 0.9468 0.3725 0.2299 0.063 Uiso 1 1 calc R . .
H11F H 0.9367 0.3135 0.2302 0.063 Uiso 1 1 calc R . .
C113 C 0.7319(6) 0.2052(6) 0.0857(4) 0.061(5) Uani 1 1 d . . .
H11G H 0.6942 0.1903 0.0745 0.073 Uiso 1 1 calc R . .
H11H H 0.7638 0.1869 0.0791 0.073 Uiso 1 1 calc R . .
C114 C 0.7337(8) 0.2615(7) 0.0761(4) 0.080(6) Uani 1 1 d . . .
H11I H 0.7236 0.2647 0.0526 0.096 Uiso 1 1 calc R . .
H11J H 0.7045 0.2807 0.0846 0.096 Uiso 1 1 calc R . .
C115 C 0.7960(10) 0.3316(6) 0.0792(5) 0.103(7) Uani 1 1 d U . .
H11K H 0.8352 0.3339 0.0744 0.123 Uiso 1 1 calc R . .
H11L H 0.7669 0.3386 0.0591 0.123 Uiso 1 1 calc R . .
C116 C 0.7922(11) 0.3672(8) 0.0989(6) 0.138(9) Uani 1 1 d U . .
H11M H 0.7513 0.3686 0.1014 0.165 Uiso 1 1 calc R . .
H11N H 0.8004 0.3993 0.0893 0.165 Uiso 1 1 calc R . .
C117 C 0.8832(6) 0.3888(5) 0.1352(4) 0.056(4) Uani 1 1 d . . .
H11O H 0.8776 0.4228 0.1259 0.067 Uiso 1 1 calc R . .
H11P H 0.9116 0.3706 0.1255 0.067 Uiso 1 1 calc R . .
C118 C 0.9049(6) 0.3917(5) 0.1703(4) 0.055(4) Uani 1 1 d . . .
H11Q H 0.8740 0.4069 0.1795 0.066 Uiso 1 1 calc R . .
H11R H 0.9394 0.4141 0.1752 0.066 Uiso 1 1 calc R . .
C201 C 0.2749(6) 0.2424(5) 0.1028(3) 0.048(4) Uani 1 1 d . . .
H20A H 0.3090 0.2208 0.1024 0.058 Uiso 1 1 calc R . .
H20B H 0.2506 0.2445 0.0809 0.058 Uiso 1 1 calc R . .
C202 C 0.2386(5) 0.2181(4) 0.1245(3) 0.038(4) Uani 1 1 d . . .
H20C H 0.2031 0.2385 0.1239 0.046 Uiso 1 1 calc R . .
H20D H 0.2257 0.1844 0.1163 0.046 Uiso 1 1 calc R . .
C203 C 0.3137(5) 0.1739(4) 0.1614(3) 0.039(4) Uani 1 1 d . . .
H20E H 0.3487 0.1840 0.1538 0.047 Uiso 1 1 calc R . .
H20F H 0.2962 0.1440 0.1493 0.047 Uiso 1 1 calc R . .
C204 C 0.3306(5) 0.1622(4) 0.1967(3) 0.041(4) Uani 1 1 d . . .
H20G H 0.2960 0.1498 0.2039 0.050 Uiso 1 1 calc R . .
H20H H 0.3612 0.1360 0.2009 0.050 Uiso 1 1 calc R . .
C205 C 0.3796(6) 0.1960(4) 0.2458(3) 0.048(4) Uani 1 1 d . . .
H20I H 0.4177 0.1792 0.2471 0.057 Uiso 1 1 calc R . .
H20J H 0.3546 0.1736 0.2553 0.057 Uiso 1 1 calc R . .
C206 C 0.3888(6) 0.2447(5) 0.2635(3) 0.047(4) Uani 1 1 d . . .
H20K H 0.3501 0.2588 0.2642 0.056 Uiso 1 1 calc R . .
H20L H 0.4103 0.2381 0.2857 0.056 Uiso 1 1 calc R . .
C207 C 0.2468(6) 0.3291(5) 0.1093(3) 0.046(4) Uani 1 1 d . . .
H20M H 0.2139 0.3130 0.1163 0.055 Uiso 1 1 calc R . .
H20N H 0.2333 0.3368 0.0863 0.055 Uiso 1 1 calc R . .
C208 C 0.2616(6) 0.3772(4) 0.1272(3) 0.041(4) Uani 1 1 d . . .
H20O H 0.2946 0.3937 0.1205 0.049 Uiso 1 1 calc R . .
H20P H 0.2274 0.3999 0.1222 0.049 Uiso 1 1 calc R . .
C209 C 0.2899(5) 0.4126(4) 0.1782(3) 0.037(3) Uani 1 1 d . . .
H20Q H 0.2564 0.4359 0.1722 0.044 Uiso 1 1 calc R . .
H20R H 0.3247 0.4289 0.1733 0.044 Uiso 1 1 calc R . .
C210 C 0.3015(5) 0.4015(4) 0.2131(3) 0.032(3) Uani 1 1 d . . .
H21A H 0.3085 0.4330 0.2254 0.038 Uiso 1 1 calc R . .
H21B H 0.2670 0.3847 0.2180 0.038 Uiso 1 1 calc R . .
C211 C 0.3630(6) 0.3584(5) 0.2548(3) 0.047(4) Uani 1 1 d . . .
H21C H 0.3310 0.3374 0.2592 0.056 Uiso 1 1 calc R . .
H21D H 0.3647 0.3896 0.2674 0.056 Uiso 1 1 calc R . .
C212 C 0.4183(6) 0.3319(5) 0.2647(3) 0.058(5) Uani 1 1 d . . .
H21E H 0.4264 0.3269 0.2881 0.069 Uiso 1 1 calc R . .
H21F H 0.4498 0.3534 0.2603 0.069 Uiso 1 1 calc R . .
C213 C 0.3394(6) 0.3097(5) 0.0952(3) 0.048(4) Uani 1 1 d . . .
H21G H 0.3461 0.3461 0.0984 0.058 Uiso 1 1 calc R . .
H21H H 0.3228 0.3038 0.0722 0.058 Uiso 1 1 calc R . .
C214 C 0.3969(6) 0.2830(7) 0.1050(4) 0.068(5) Uani 1 1 d . . .
H21I H 0.3916 0.2477 0.0980 0.081 Uiso 1 1 calc R . .
H21J H 0.4253 0.2985 0.0941 0.081 Uiso 1 1 calc R . .
C215 C 0.4793(6) 0.2636(7) 0.1500(5) 0.091(7) Uani 1 1 d . . .
H21K H 0.5090 0.2878 0.1464 0.110 Uiso 1 1 calc R . .
H21L H 0.4837 0.2324 0.1384 0.110 Uiso 1 1 calc R . .
C216 C 0.4886(7) 0.2526(7) 0.1862(6) 0.096(6) Uani 1 1 d U . .
H21M H 0.4582 0.2294 0.1903 0.115 Uiso 1 1 calc R . .
H21N H 0.5277 0.2379 0.1949 0.115 Uiso 1 1 calc R . .
C217 C 0.5120(7) 0.2941(8) 0.2327(5) 0.094(6) Uani 1 1 d U . .
H21O H 0.5526 0.2814 0.2360 0.113 Uiso 1 1 calc R . .
H21P H 0.5143 0.3291 0.2405 0.113 Uiso 1 1 calc R . .
C218 C 0.4820(6) 0.2653(5) 0.2512(4) 0.056(5) Uani 1 1 d . . .
H21Q H 0.5041 0.2662 0.2737 0.067 Uiso 1 1 calc R . .
H21R H 0.4809 0.2301 0.2439 0.067 Uiso 1 1 calc R . .
C301 C 0.9319(5) 0.9310(4) 0.2374(3) 0.035(3) Uani 1 1 d . . .
H30A H 0.9522 0.9214 0.2593 0.042 Uiso 1 1 calc R . .
H30B H 0.9416 0.9665 0.2343 0.042 Uiso 1 1 calc R . .
C302 C 0.9556(6) 0.8995(4) 0.2143(3) 0.043(4) Uani 1 1 d . . .
H30C H 0.9340 0.9067 0.1922 0.052 Uiso 1 1 calc R . .
H30D H 0.9975 0.9071 0.2162 0.052 Uiso 1 1 calc R . .
C303 C 0.9691(8) 0.8178(6) 0.1987(4) 0.076(5) Uani 1 1 d . . .
H30E H 0.9426 0.8225 0.1774 0.092 Uiso 1 1 calc R . .
H30F H 1.0088 0.8291 0.1977 0.092 Uiso 1 1 calc R . .
C304 C 0.9705(6) 0.7662(6) 0.2076(5) 0.082(6) Uani 1 1 d . . .
H30G H 0.9957 0.7621 0.2293 0.098 Uiso 1 1 calc R . .
H30H H 0.9877 0.7462 0.1927 0.098 Uiso 1 1 calc R . .
C305 C 0.9171(6) 0.6976(5) 0.2186(4) 0.066(5) Uani 1 1 d . . .
H30I H 0.9408 0.6960 0.2407 0.080 Uiso 1 1 calc R . .
H30J H 0.9357 0.6760 0.2050 0.080 Uiso 1 1 calc R . .
C306 C 0.8554(6) 0.6810(5) 0.2170(4) 0.064(5) Uani 1 1 d . . .
H30K H 0.8328 0.6833 0.1946 0.076 Uiso 1 1 calc R . .
H30L H 0.8560 0.6454 0.2234 0.076 Uiso 1 1 calc R . .
C307 C 0.8362(5) 0.9470(5) 0.2030(3) 0.050(4) Uani 1 1 d . . .
H30M H 0.8567 0.9368 0.1863 0.060 Uiso 1 1 calc R . .
H30N H 0.8360 0.9840 0.2037 0.060 Uiso 1 1 calc R . .
C308 C 0.7737(5) 0.9282(4) 0.1942(3) 0.040(4) Uani 1 1 d . . .
H30O H 0.7543 0.9342 0.2119 0.048 Uiso 1 1 calc R . .
H30P H 0.7514 0.9460 0.1751 0.048 Uiso 1 1 calc R . .
C309 C 0.7169(5) 0.8563(5) 0.1739(3) 0.048(4) Uani 1 1 d . . .
H30Q H 0.7008 0.8732 0.1533 0.057 Uiso 1 1 calc R . .
H30R H 0.6906 0.8632 0.1883 0.057 Uiso 1 1 calc R . .
C310 C 0.7199(6) 0.8022(6) 0.1688(4) 0.064(5) Uani 1 1 d . . .
H31A H 0.6810 0.7896 0.1574 0.077 Uiso 1 1 calc R . .
H31B H 0.7484 0.7950 0.1556 0.077 Uiso 1 1 calc R . .
C311 C 0.7328(6) 0.7257(5) 0.1957(4) 0.073(6) Uani 1 1 d . . .
H31C H 0.7518 0.7144 0.1787 0.087 Uiso 1 1 calc R . .
H31D H 0.6909 0.7161 0.1897 0.087 Uiso 1 1 calc R . .
C312 C 0.7621(6) 0.7014(5) 0.2271(4) 0.065(5) Uani 1 1 d . . .
H31E H 0.7438 0.7146 0.2439 0.078 Uiso 1 1 calc R . .
H31F H 0.7545 0.6650 0.2254 0.078 Uiso 1 1 calc R . .
C313 C 0.8512(5) 0.9531(4) 0.2604(3) 0.035(3) Uani 1 1 d . . .
H31G H 0.8080 0.9561 0.2550 0.042 Uiso 1 1 calc R . .
H31H H 0.8676 0.9874 0.2619 0.042 Uiso 1 1 calc R . .
C314 C 0.8703(5) 0.9280(4) 0.2927(3) 0.040(4) Uani 1 1 d . . .
H31I H 0.9136 0.9259 0.2989 0.047 Uiso 1 1 calc R . .
H31J H 0.8567 0.9476 0.3090 0.047 Uiso 1 1 calc R . .
C315 C 0.8603(6) 0.8535(5) 0.3203(3) 0.046(4) Uani 1 1 d . . .
H31K H 0.8493 0.8745 0.3369 0.055 Uiso 1 1 calc R . .
H31L H 0.9031 0.8479 0.3264 0.055 Uiso 1 1 calc R . .
C316 C 0.8297(6) 0.8049(5) 0.3185(4) 0.050(4) Uani 1 1 d . . .
H31M H 0.8393 0.7880 0.3395 0.060 Uiso 1 1 calc R . .
H31N H 0.7867 0.8098 0.3121 0.060 Uiso 1 1 calc R . .
C317 C 0.8272(6) 0.7266(5) 0.2951(4) 0.068(5) Uani 1 1 d . . .
H31O H 0.7839 0.7277 0.2904 0.082 Uiso 1 1 calc R . .
H31P H 0.8413 0.7114 0.3164 0.082 Uiso 1 1 calc R . .
C318 C 0.8469(7) 0.6944(5) 0.2701(4) 0.071(6) Uani 1 1 d . . .
H31Q H 0.8903 0.6942 0.2751 0.085 Uiso 1 1 calc R . .
H31R H 0.8339 0.6596 0.2723 0.085 Uiso 1 1 calc R . .
C401 C 0.3969(5) 0.5796(4) 0.1544(4) 0.042(4) Uani 1 1 d . . .
H40A H 0.4203 0.5491 0.1532 0.050 Uiso 1 1 calc R . .
H40B H 0.3550 0.5701 0.1481 0.050 Uiso 1 1 calc R . .
C402 C 0.4103(6) 0.5974(5) 0.1882(3) 0.048(4) Uani 1 1 d . . .
H40C H 0.4041 0.5699 0.2025 0.058 Uiso 1 1 calc R . .
H40D H 0.4517 0.6082 0.1948 0.058 Uiso 1 1 calc R . .
C403 C 0.3821(6) 0.6537(5) 0.2225(3) 0.047(4) Uani 1 1 d . . .
H40E H 0.4234 0.6644 0.2302 0.057 Uiso 1 1 calc R . .
H40F H 0.3749 0.6254 0.2359 0.057 Uiso 1 1 calc R . .
C404 C 0.3420(7) 0.6960(5) 0.2251(4) 0.057(4) Uani 1 1 d . . .
H40G H 0.3012 0.6867 0.2148 0.069 Uiso 1 1 calc R . .
H40H H 0.3439 0.7032 0.2478 0.069 Uiso 1 1 calc R . .
C405 C 0.3274(6) 0.7844(5) 0.2158(4) 0.050(4) Uani 1 1 d . . .
H40I H 0.3380 0.7929 0.2387 0.060 Uiso 1 1 calc R . .
H40J H 0.2846 0.7784 0.2095 0.060 Uiso 1 1 calc R . .
C406 C 0.3432(6) 0.8258(5) 0.1970(3) 0.049(4) Uani 1 1 d . . .
H40K H 0.3235 0.8566 0.2019 0.059 Uiso 1 1 calc R . .
H40L H 0.3860 0.8314 0.2037 0.059 Uiso 1 1 calc R . .
C407 C 0.3785(5) 0.6045(5) 0.0989(3) 0.039(4) Uani 1 1 d . . .
H40M H 0.3857 0.5689 0.0947 0.047 Uiso 1 1 calc R . .
H40N H 0.3954 0.6249 0.0840 0.047 Uiso 1 1 calc R . .
C408 C 0.3125(6) 0.6134(5) 0.0917(3) 0.049(4) Uani 1 1 d . . .
H40O H 0.2946 0.6029 0.0696 0.059 Uiso 1 1 calc R . .
H40P H 0.2950 0.5930 0.1063 0.059 Uiso 1 1 calc R . .
C409 C 0.2400(6) 0.6720(6) 0.0904(4) 0.079(6) Uani 1 1 d . . .
H40Q H 0.2255 0.6554 0.1077 0.095 Uiso 1 1 calc R . .
H40R H 0.2203 0.6563 0.0700 0.095 Uiso 1 1 calc R . .
C410 C 0.2251(6) 0.7257(6) 0.0897(4) 0.079(6) Uani 1 1 d . . .
H41A H 0.2393 0.7425 0.0724 0.095 Uiso 1 1 calc R . .
H41B H 0.1820 0.7298 0.0853 0.095 Uiso 1 1 calc R . .
C411 C 0.2384(7) 0.8016(6) 0.1192(4) 0.083(6) Uani 1 1 d . . .
H41C H 0.2557 0.8189 0.1033 0.100 Uiso 1 1 calc R . .
H41D H 0.1955 0.8070 0.1135 0.100 Uiso 1 1 calc R . .
C412 C 0.2629(6) 0.8214(5) 0.1505(4) 0.066(5) Uani 1 1 d . . .
H41E H 0.2441 0.8039 0.1658 0.079 Uiso 1 1 calc R . .
H41F H 0.2517 0.8571 0.1506 0.079 Uiso 1 1 calc R . .
C413 C 0.4732(6) 0.6157(5) 0.1331(4) 0.056(4) Uani 1 1 d . . .
H41G H 0.4830 0.5854 0.1222 0.068 Uiso 1 1 calc R . .
H41H H 0.4941 0.6134 0.1558 0.068 Uiso 1 1 calc R . .
C414 C 0.4950(6) 0.6617(5) 0.1184(4) 0.058(5) Uani 1 1 d . . .
H41I H 0.5378 0.6593 0.1203 0.070 Uiso 1 1 calc R . .
H41J H 0.4754 0.6642 0.0955 0.070 Uiso 1 1 calc R . .
C415 C 0.5081(6) 0.7487(6) 0.1258(4) 0.063(5) Uani 1 1 d . . .
H41K H 0.4922 0.7550 0.1028 0.076 Uiso 1 1 calc R . .
H41L H 0.5510 0.7438 0.1293 0.076 Uiso 1 1 calc R . .
C416 C 0.4958(7) 0.7912(6) 0.1444(4) 0.071(5) Uani 1 1 d . . .
H41M H 0.5176 0.8210 0.1398 0.085 Uiso 1 1 calc R . .
H41N H 0.5087 0.7836 0.1674 0.085 Uiso 1 1 calc R . .
C417 C 0.4189(8) 0.8474(6) 0.1500(4) 0.074(6) Uani 1 1 d . . .
H41O H 0.4353 0.8758 0.1401 0.089 Uiso 1 1 calc R . .
H41P H 0.4374 0.8475 0.1731 0.089 Uiso 1 1 calc R . .
C418 C 0.3556(8) 0.8543(5) 0.1455(4) 0.080(6) Uani 1 1 d . . .
H41Q H 0.3371 0.8520 0.1225 0.096 Uiso 1 1 calc R . .
H41R H 0.3481 0.8884 0.1527 0.096 Uiso 1 1 calc R . .
C501 C 0.0038(5) 0.5470(5) 0.1094(3) 0.038(3) Uani 1 1 d . . .
H50A H -0.0045 0.5257 0.0901 0.045 Uiso 1 1 calc R . .
H50B H -0.0221 0.5766 0.1048 0.045 Uiso 1 1 calc R . .
C502 C -0.0118(5) 0.5182(5) 0.1363(3) 0.043(4) Uani 1 1 d . . .
H50C H -0.0530 0.5068 0.1298 0.051 Uiso 1 1 calc R . .
H50D H 0.0136 0.4883 0.1412 0.051 Uiso 1 1 calc R . .
C503 C -0.0201(6) 0.5252(5) 0.1901(3) 0.043(4) Uani 1 1 d . . .
H50E H 0.0056 0.4959 0.1965 0.051 Uiso 1 1 calc R . .
H50F H -0.0610 0.5130 0.1832 0.051 Uiso 1 1 calc R . .
C504 C -0.0154(6) 0.5591(5) 0.2179(3) 0.048(4) Uani 1 1 d . . .
H50G H -0.0399 0.5893 0.2117 0.058 Uiso 1 1 calc R . .
H50H H -0.0290 0.5418 0.2352 0.058 Uiso 1 1 calc R . .
C505 C 0.0526(5) 0.6000(4) 0.2579(3) 0.038(3) Uani 1 1 d . . .
H50I H 0.0383 0.5798 0.2738 0.045 Uiso 1 1 calc R . .
H50J H 0.0301 0.6316 0.2544 0.045 Uiso 1 1 calc R . .
C506 C 0.1174(5) 0.6109(5) 0.2697(3) 0.040(3) Uani 1 1 d . . .
H50K H 0.1237 0.6276 0.2907 0.049 Uiso 1 1 calc R . .
H50L H 0.1389 0.5788 0.2728 0.049 Uiso 1 1 calc R . .
C507 C 0.0678(5) 0.6020(5) 0.0918(3) 0.046(4) Uani 1 1 d . . .
H50M H 0.0426 0.5918 0.0711 0.055 Uiso 1 1 calc R . .
H50N H 0.1086 0.6037 0.0892 0.055 Uiso 1 1 calc R . .
C508 C 0.0493(6) 0.6539(5) 0.1000(3) 0.046(4) Uani 1 1 d . . .
H50O H 0.0515 0.6774 0.0826 0.055 Uiso 1 1 calc R . .
H50P H 0.0083 0.6530 0.1022 0.055 Uiso 1 1 calc R . .
C509 C 0.0730(6) 0.7209(5) 0.1364(3) 0.054(4) Uani 1 1 d . . .
H50Q H 0.0318 0.7225 0.1385 0.064 Uiso 1 1 calc R . .
H50R H 0.0771 0.7435 0.1189 0.064 Uiso 1 1 calc R . .
C510 C 0.1127(6) 0.7374(4) 0.1667(3) 0.043(4) Uani 1 1 d . . .
H51A H 0.1541 0.7334 0.1653 0.051 Uiso 1 1 calc R . .
H51B H 0.1058 0.7731 0.1705 0.051 Uiso 1 1 calc R . .
C511 C 0.1337(6) 0.7269(5) 0.2217(3) 0.042(4) Uani 1 1 d . . .
H51C H 0.1220 0.7619 0.2245 0.050 Uiso 1 1 calc R . .
H51D H 0.1762 0.7264 0.2225 0.050 Uiso 1 1 calc R . .
C512 C 0.1210(5) 0.6949(4) 0.2484(3) 0.039(4) Uani 1 1 d . . .
H51E H 0.1394 0.7106 0.2691 0.047 Uiso 1 1 calc R . .
H51F H 0.0782 0.6940 0.2466 0.047 Uiso 1 1 calc R . .
C513 C 0.1022(5) 0.5213(5) 0.1117(3) 0.041(4) Uani 1 1 d . . .
H51G H 0.0943 0.5115 0.0890 0.049 Uiso 1 1 calc R . .
H51H H 0.0915 0.4927 0.1238 0.049 Uiso 1 1 calc R . .
C514 C 0.1681(5) 0.5317(5) 0.1236(3) 0.042(4) Uani 1 1 d . . .
H51I H 0.1911 0.5033 0.1181 0.050 Uiso 1 1 calc R . .
H51J H 0.1790 0.5623 0.1134 0.050 Uiso 1 1 calc R . .
C515 C 0.2401(5) 0.5516(4) 0.1692(3) 0.038(4) Uani 1 1 d . . .
H51K H 0.2474 0.5850 0.1610 0.046 Uiso 1 1 calc R . .
H51L H 0.2658 0.5272 0.1618 0.046 Uiso 1 1 calc R . .
C516 C 0.2540(5) 0.5525(4) 0.2035(3) 0.031(3) Uani 1 1 d . . .
H51M H 0.2966 0.5580 0.2117 0.037 Uiso 1 1 calc R . .
H51N H 0.2437 0.5200 0.2118 0.037 Uiso 1 1 calc R . .
C517 C 0.2329(5) 0.5939(5) 0.2489(3) 0.041(4) Uani 1 1 d . . .
H51O H 0.2756 0.5931 0.2582 0.050 Uiso 1 1 calc R . .
H51P H 0.2148 0.5645 0.2569 0.050 Uiso 1 1 calc R . .
C518 C 0.2072(5) 0.6408(4) 0.2580(3) 0.033(3) Uani 1 1 d . . .
H51Q H 0.2192 0.6447 0.2814 0.039 Uiso 1 1 calc R . .
H51R H 0.2235 0.6694 0.2483 0.039 Uiso 1 1 calc R . .
C601 C 0.4928(9) 0.4911(7) 0.9396(4) 0.129(9) Uani 1 1 d U . .
H60A H 0.4933 0.4932 0.9626 0.155 Uiso 1 1 calc R . .
H60B H 0.5150 0.4608 0.9362 0.155 Uiso 1 1 calc R . .
C602 C 0.5211(9) 0.5349(9) 0.9303(5) 0.114(8) Uani 1 1 d U . .
H60C H 0.4962 0.5648 0.9301 0.137 Uiso 1 1 calc R . .
H60D H 0.5593 0.5408 0.9453 0.137 Uiso 1 1 calc R . .
C603 C 0.5566(7) 0.5677(8) 0.8917(5) 0.092(7) Uani 1 1 d U . .
H60E H 0.5305 0.5968 0.8915 0.111 Uiso 1 1 calc R . .
H60F H 0.5930 0.5735 0.9083 0.111 Uiso 1 1 calc R . .
C604 C 0.5703(6) 0.5634(6) 0.8623(4) 0.063(5) Uani 1 1 d U . .
H60G H 0.6039 0.5403 0.8641 0.075 Uiso 1 1 calc R . .
H60H H 0.5825 0.5966 0.8558 0.075 Uiso 1 1 calc R . .
C605 C 0.5316(8) 0.5487(6) 0.8069(5) 0.076(5) Uani 1 1 d U . .
H60I H 0.5702 0.5341 0.8062 0.092 Uiso 1 1 calc R . .
H60J H 0.5312 0.5841 0.8001 0.092 Uiso 1 1 calc R . .
C606 C 0.4844(8) 0.5209(5) 0.7855(3) 0.065(5) Uani 1 1 d U . .
H60K H 0.4898 0.4849 0.7910 0.078 Uiso 1 1 calc R . .
H60L H 0.4896 0.5248 0.7635 0.078 Uiso 1 1 calc R . .
C607 C 0.3890(8) 0.5191(5) 0.9318(4) 0.077(5) Uani 1 1 d U . .
H60M H 0.4132 0.5385 0.9497 0.093 Uiso 1 1 calc R . .
H60N H 0.3612 0.4988 0.9406 0.093 Uiso 1 1 calc R . .
C608 C 0.3552(9) 0.5544(9) 0.9086(5) 0.116(7) Uani 1 1 d U . .
H60O H 0.3238 0.5352 0.8943 0.140 Uiso 1 1 calc R . .
H60P H 0.3358 0.5781 0.9206 0.140 Uiso 1 1 calc R . .
C609 C 0.3583(8) 0.6237(7) 0.8754(4) 0.077(5) Uani 1 1 d U . .
H60Q H 0.3636 0.6507 0.8915 0.092 Uiso 1 1 calc R . .
H60R H 0.3156 0.6176 0.8682 0.092 Uiso 1 1 calc R . .
C610 C 0.3788(7) 0.6412(5) 0.8492(5) 0.067(5) Uani 1 1 d U . .
H61A H 0.3527 0.6687 0.8392 0.080 Uiso 1 1 calc R . .
H61B H 0.4181 0.6560 0.8576 0.080 Uiso 1 1 calc R . .
C611 C 0.4038(10) 0.6194(6) 0.8007(5) 0.104(7) Uani 1 1 d U . .
H61C H 0.4434 0.6334 0.8089 0.125 Uiso 1 1 calc R . .
H61D H 0.3793 0.6472 0.7898 0.125 Uiso 1 1 calc R . .
C612 C 0.4090(8) 0.5863(6) 0.7771(4) 0.083(6) Uani 1 1 d U . .
H61E H 0.4396 0.5994 0.7668 0.100 Uiso 1 1 calc R . .
H61F H 0.3716 0.5868 0.7608 0.100 Uiso 1 1 calc R . .
C613 C 0.4094(6) 0.4347(5) 0.9232(3) 0.055(4) Uani 1 1 d U . .
H61G H 0.3954 0.4312 0.9430 0.066 Uiso 1 1 calc R . .
H61H H 0.4436 0.4123 0.9247 0.066 Uiso 1 1 calc R . .
C614 C 0.3608(6) 0.4193(5) 0.8948(4) 0.055(4) Uani 1 1 d U . .
H61I H 0.3447 0.3865 0.8991 0.066 Uiso 1 1 calc R . .
H61J H 0.3287 0.4441 0.8915 0.066 Uiso 1 1 calc R . .
C615 C 0.3416(6) 0.3938(5) 0.8423(4) 0.059(4) Uani 1 1 d U . .
H61K H 0.3042 0.4126 0.8383 0.070 Uiso 1 1 calc R . .
H61L H 0.3337 0.3591 0.8480 0.070 Uiso 1 1 calc R . .
C616 C 0.3653(6) 0.3939(5) 0.8129(4) 0.056(4) Uani 1 1 d U . .
H61M H 0.4033 0.3761 0.8170 0.067 Uiso 1 1 calc R . .
H61N H 0.3377 0.3766 0.7954 0.067 Uiso 1 1 calc R . .
C617 C 0.3847(6) 0.4487(6) 0.7732(4) 0.061(5) Uani 1 1 d U . .
H61O H 0.3555 0.4292 0.7576 0.073 Uiso 1 1 calc R . .
H61P H 0.4241 0.4353 0.7734 0.073 Uiso 1 1 calc R . .
C618 C 0.3816(6) 0.5024(6) 0.7636(3) 0.057(5) Uani 1 1 d U . .
H61Q H 0.3894 0.5051 0.7420 0.069 Uiso 1 1 calc R . .
H61R H 0.3414 0.5148 0.7623 0.069 Uiso 1 1 calc R . .
C701 C -0.0709(5) 0.6994(5) 0.9880(4) 0.049(4) Uani 1 1 d . . .
H70A H -0.0743 0.7031 0.9648 0.058 Uiso 1 1 calc R . .
H70B H -0.1052 0.6799 0.9910 0.058 Uiso 1 1 calc R . .
C702 C -0.0152(6) 0.6707(5) 1.0025(4) 0.051(4) Uani 1 1 d . . .
H70C H -0.0101 0.6688 1.0259 0.062 Uiso 1 1 calc R . .
H70D H -0.0181 0.6362 0.9939 0.062 Uiso 1 1 calc R . .
C703 C 0.0860(6) 0.6688(5) 1.0063(4) 0.049(4) Uani 1 1 d . . .
H70E H 0.0804 0.6337 0.9988 0.058 Uiso 1 1 calc R . .
H70F H 0.0960 0.6687 1.0298 0.058 Uiso 1 1 calc R . .
C704 C 0.1327(6) 0.6910(5) 0.9948(4) 0.050(4) Uani 1 1 d . . .
H70G H 0.1688 0.6712 1.0027 0.059 Uiso 1 1 calc R . .
H70H H 0.1230 0.6891 0.9712 0.059 Uiso 1 1 calc R . .
C705 C 0.1880(7) 0.7626(6) 0.9905(4) 0.066(5) Uani 1 1 d . . .
H70I H 0.1758 0.7613 0.9670 0.079 Uiso 1 1 calc R . .
H70J H 0.2250 0.7436 0.9973 0.079 Uiso 1 1 calc R . .
C706 C 0.1978(8) 0.8171(8) 1.0015(4) 0.093(7) Uani 1 1 d . . .
H70K H 0.2098 0.8177 1.0250 0.112 Uiso 1 1 calc R . .
H70L H 0.2305 0.8310 0.9932 0.112 Uiso 1 1 calc R . .
C707 C -0.0768(6) 0.7447(5) 1.0344(4) 0.059(4) Uani 1 1 d . . .
H70M H -0.0518 0.7166 1.0444 0.070 Uiso 1 1 calc R . .
H70N H -0.1178 0.7366 1.0347 0.070 Uiso 1 1 calc R . .
C708 C -0.0580(8) 0.7929(6) 1.0542(4) 0.075(5) Uani 1 1 d . . .
H70O H -0.0815 0.8218 1.0439 0.090 Uiso 1 1 calc R . .
H70P H -0.0648 0.7889 1.0758 0.090 Uiso 1 1 calc R . .
C709 C 0.0177(9) 0.8461(6) 1.0730(5) 0.095(7) Uani 1 1 d . . .
H70Q H -0.0089 0.8738 1.0638 0.114 Uiso 1 1 calc R . .
H70R H 0.0160 0.8419 1.0955 0.114 Uiso 1 1 calc R . .
C710 C 0.0735(10) 0.8572(8) 1.0711(5) 0.106(7) Uani 1 1 d U . .
H71A H 0.0985 0.8283 1.0799 0.128 Uiso 1 1 calc R . .
H71B H 0.0868 0.8859 1.0855 0.128 Uiso 1 1 calc R . .
C711 C 0.1420(10) 0.8865(8) 1.0427(5) 0.116(8) Uani 1 1 d . . .
H71C H 0.1707 0.8622 1.0546 0.140 Uiso 1 1 calc R . .
H71D H 0.1478 0.9187 1.0544 0.140 Uiso 1 1 calc R . .
C712 C 0.1525(9) 0.8937(6) 1.0115(5) 0.108(8) Uani 1 1 d . . .
H71E H 0.1922 0.9079 1.0138 0.129 Uiso 1 1 calc R . .
H71F H 0.1241 0.9187 1.0001 0.129 Uiso 1 1 calc R . .
C713 C -0.1224(6) 0.7773(5) 0.9842(4) 0.064(5) Uani 1 1 d . . .
H71G H -0.1279 0.8078 0.9962 0.077 Uiso 1 1 calc R . .
H71H H -0.1581 0.7565 0.9819 0.077 Uiso 1 1 calc R . .
C714 C -0.1156(7) 0.7920(7) 0.9519(4) 0.071(5) Uani 1 1 d . . .
H71I H -0.1134 0.7616 0.9392 0.085 Uiso 1 1 calc R . .
H71J H -0.1504 0.8114 0.9409 0.085 Uiso 1 1 calc R . .
C715 C -0.0593(9) 0.8315(9) 0.9216(5) 0.114(8) Uani 1 1 d U . .
H71K H -0.0508 0.8002 0.9113 0.136 Uiso 1 1 calc R . .
H71L H -0.0965 0.8454 0.9089 0.136 Uiso 1 1 calc R . .
C716 C -0.0158(10) 0.8645(8) 0.9221(5) 0.110(8) Uani 1 1 d . . .
H71M H -0.0244 0.8956 0.9327 0.132 Uiso 1 1 calc R . .
H71N H -0.0147 0.8731 0.9000 0.132 Uiso 1 1 calc R . .
C717 C 0.0839(9) 0.8841(6) 0.9413(4) 0.077(6) Uani 1 1 d . . .
H71O H 0.0736 0.9120 0.9540 0.092 Uiso 1 1 calc R . .
H71P H 0.0844 0.8969 0.9198 0.092 Uiso 1 1 calc R . .
C718 C 0.1411(9) 0.8641(6) 0.9566(4) 0.081(6) Uani 1 1 d . . .
H71Q H 0.1711 0.8897 0.9556 0.097 Uiso 1 1 calc R . .
H71R H 0.1492 0.8347 0.9443 0.097 Uiso 1 1 calc R . .
C801 C 0.2322(9) 0.0352(8) 1.0610(5) 0.106(7) Uani 1 1 d . . .
H80A H 0.2415 0.0400 1.0844 0.127 Uiso 1 1 calc R . .
H80B H 0.2374 -0.0007 1.0569 0.127 Uiso 1 1 calc R . .
C802 C 0.1672(8) 0.0497(7) 1.0472(5) 0.095(7) Uani 1 1 d . . .
H80C H 0.1420 0.0309 1.0587 0.114 Uiso 1 1 calc R . .
H80D H 0.1621 0.0858 1.0509 0.114 Uiso 1 1 calc R . .
C803 C 0.0912(7) 0.0502(7) 1.0026(4) 0.084(6) Uani 1 1 d . . .
H80E H 0.0842 0.0866 1.0041 0.101 Uiso 1 1 calc R . .
H80F H 0.0667 0.0323 1.0148 0.101 Uiso 1 1 calc R . .
C804 C 0.0752(7) 0.0344(6) 0.9687(5) 0.077(6) Uani 1 1 d . . .
H80G H 0.0855 -0.0013 0.9671 0.092 Uiso 1 1 calc R . .
H80H H 0.0324 0.0379 0.9604 0.092 Uiso 1 1 calc R . .
C805 C 0.0893(7) 0.0487(8) 0.9183(4) 0.086(6) Uani 1 1 d . . .
H80I H 0.0463 0.0503 0.9101 0.103 Uiso 1 1 calc R . .
H80J H 0.1021 0.0139 0.9160 0.103 Uiso 1 1 calc R . .
C806 C 0.1190(7) 0.0834(8) 0.8994(4) 0.091(7) Uani 1 1 d . . .
H80K H 0.1031 0.0778 0.8763 0.109 Uiso 1 1 calc R . .
H80L H 0.1109 0.1185 0.9043 0.109 Uiso 1 1 calc R . .
C807 C 0.3308(10) 0.0399(10) 1.0558(5) 0.149(11) Uani 1 1 d . . .
H80M H 0.3413 0.0309 1.0787 0.179 Uiso 1 1 calc R . .
H80N H 0.3605 0.0636 1.0516 0.179 Uiso 1 1 calc R . .
C808 C 0.3300(10) -0.0080(8) 1.0352(5) 0.133(10) Uani 1 1 d . . .
H80O H 0.3664 -0.0275 1.0427 0.160 Uiso 1 1 calc R . .
H80P H 0.2961 -0.0294 1.0364 0.160 Uiso 1 1 calc R . .
C809 C 0.3331(9) -0.0318(11) 0.9843(7) 0.132(9) Uani 1 1 d . . .
H80Q H 0.3033 -0.0575 0.9855 0.159 Uiso 1 1 calc R . .
H80R H 0.3724 -0.0464 0.9928 0.159 Uiso 1 1 calc R . .
C810 C 0.3271(8) -0.0155(8) 0.9503(6) 0.098(7) Uani 1 1 d . . .
H81A H 0.3565 0.0108 0.9494 0.118 Uiso 1 1 calc R . .
H81B H 0.3351 -0.0443 0.9374 0.118 Uiso 1 1 calc R . .
C811 C 0.2574(8) 0.0115(8) 0.9063(5) 0.099(7) Uani 1 1 d . . .
H81C H 0.2663 -0.0192 0.8955 0.118 Uiso 1 1 calc R . .
H81D H 0.2835 0.0382 0.9018 0.118 Uiso 1 1 calc R . .
C812 C 0.1964(9) 0.0260(10) 0.8922(5) 0.123(9) Uani 1 1 d . . .
H81E H 0.1695 -0.0008 0.8958 0.147 Uiso 1 1 calc R . .
H81F H 0.1911 0.0305 0.8689 0.147 Uiso 1 1 calc R . .
C813 C 0.2793(9) 0.1150(8) 1.0622(5) 0.094(6) Uani 1 1 d . . .
H81G H 0.3037 0.1136 1.0842 0.113 Uiso 1 1 calc R . .
H81H H 0.2404 0.1286 1.0630 0.113 Uiso 1 1 calc R . .
C814 C 0.3080(9) 0.1485(9) 1.0420(5) 0.112(8) Uani 1 1 d . . .
H81I H 0.3202 0.1803 1.0533 0.135 Uiso 1 1 calc R . .
H81J H 0.3433 0.1320 1.0379 0.135 Uiso 1 1 calc R . .
C815 C 0.2842(8) 0.1978(7) 0.9930(6) 0.087(7) Uani 1 1 d . . .
H81K H 0.2879 0.2295 1.0052 0.105 Uiso 1 1 calc R . .
H81L H 0.3232 0.1896 0.9893 0.105 Uiso 1 1 calc R . .
C816 C 0.2436(9) 0.2051(7) 0.9626(6) 0.096(7) Uani 1 1 d . . .
H81M H 0.2558 0.2340 0.9513 0.116 Uiso 1 1 calc R . .
H81N H 0.2037 0.2115 0.9656 0.116 Uiso 1 1 calc R . .
C817 C 0.2089(9) 0.1647(8) 0.9135(6) 0.104(8) Uani 1 1 d . . .
H81O H 0.2225 0.1938 0.9031 0.125 Uiso 1 1 calc R . .
H81P H 0.1681 0.1714 0.9151 0.125 Uiso 1 1 calc R . .
C818 C 0.2095(8) 0.1194(12) 0.8934(6) 0.136(12) Uani 1 1 d . . .
H81Q H 0.2504 0.1112 0.8927 0.163 Uiso 1 1 calc R . .
H81R H 0.1872 0.1261 0.8714 0.163 Uiso 1 1 calc R . .
C901 C 0.4027(11) 0.6584(8) -0.0127(8) 0.158(10) Uani 1 1 d U . .
H90A H 0.3728 0.6744 -0.0298 0.189 Uiso 1 1 calc R . .
H90B H 0.3975 0.6218 -0.0151 0.189 Uiso 1 1 calc R . .
C902 C 0.3918(12) 0.6730(8) 0.0179(6) 0.132(9) Uani 1 1 d U . .
H90C H 0.3538 0.6594 0.0202 0.159 Uiso 1 1 calc R . .
H90D H 0.4231 0.6599 0.0354 0.159 Uiso 1 1 calc R . .
C903 C 0.3650(7) 0.7429(9) 0.0451(5) 0.094(7) Uani 1 1 d U . .
H90E H 0.3231 0.7335 0.0413 0.113 Uiso 1 1 calc R . .
H90F H 0.3858 0.7285 0.0658 0.113 Uiso 1 1 calc R . .
C904 C 0.3708(7) 0.7954(8) 0.0456(4) 0.086(7) Uani 1 1 d U . .
H90G H 0.3493 0.8086 0.0248 0.103 Uiso 1 1 calc R . .
H90H H 0.3515 0.8087 0.0620 0.103 Uiso 1 1 calc R . .
C905 C 0.4366(10) 0.8669(7) 0.0547(6) 0.137(9) Uani 1 1 d DU . .
H90I H 0.4125 0.8813 0.0685 0.165 Uiso 1 1 calc R . .
H90J H 0.4247 0.8828 0.0335 0.165 Uiso 1 1 calc R . .
C906 C 0.5025(9) 0.8779(7) 0.0693(5) 0.104(7) Uani 1 1 d DU . .
H90K H 0.5073 0.9132 0.0764 0.125 Uiso 1 1 calc R . .
H90L H 0.5169 0.8562 0.0881 0.125 Uiso 1 1 calc R . .
C907 C 0.4667(9) 0.6749(6) -0.0513(5) 0.087(6) Uani 1 1 d U . .
H90M H 0.4393 0.6490 -0.0625 0.104 Uiso 1 1 calc R . .
H90N H 0.5063 0.6664 -0.0541 0.104 Uiso 1 1 calc R . .
C908 C 0.4493(10) 0.7234(7) -0.0664(4) 0.109(7) Uani 1 1 d U . .
H90O H 0.4516 0.7220 -0.0890 0.130 Uiso 1 1 calc R . .
H90P H 0.4081 0.7304 -0.0658 0.130 Uiso 1 1 calc R . .
C909 C 0.4737(8) 0.8071(6) -0.0683(4) 0.093(7) Uani 1 1 d U . .
H90Q H 0.4348 0.8208 -0.0677 0.112 Uiso 1 1 calc R . .
H90R H 0.4754 0.8026 -0.0909 0.112 Uiso 1 1 calc R . .
C910 C 0.5220(8) 0.8422(6) -0.0516(4) 0.079(6) Uani 1 1 d U . .
H91A H 0.5606 0.8266 -0.0505 0.094 Uiso 1 1 calc R . .
H91B H 0.5201 0.8737 -0.0638 0.094 Uiso 1 1 calc R . .
C911 C 0.5425(11) 0.8961(7) -0.0085(6) 0.124(8) Uani 1 1 d U . .
H91C H 0.5324 0.9235 -0.0242 0.149 Uiso 1 1 calc R . .
H91D H 0.5856 0.8918 -0.0032 0.149 Uiso 1 1 calc R . .
C912 C 0.5210(12) 0.9093(6) 0.0223(6) 0.143(10) Uani 1 1 d U . .
H91E H 0.5399 0.9408 0.0314 0.172 Uiso 1 1 calc R . .
H91F H 0.4781 0.9149 0.0165 0.172 Uiso 1 1 calc R . .
C913 C 0.5000(7) 0.6343(6) -0.0005(4) 0.084(6) Uani 1 1 d DU . .
H91G H 0.4946 0.6024 -0.0124 0.100 Uiso 1 1 calc R . .
H91H H 0.4900 0.6295 0.0204 0.100 Uiso 1 1 calc R . .
C914 C 0.5616(9) 0.6546(8) 0.0033(6) 0.147(10) Uani 1 1 d DU . .
H91I H 0.5898 0.6266 0.0053 0.176 Uiso 1 1 calc R . .
H91J H 0.5640 0.6745 -0.0158 0.176 Uiso 1 1 calc R . .
C915 C 0.6264(9) 0.7044(8) 0.0431(6) 0.110(7) Uani 1 1 d U . .
H91K H 0.6379 0.7245 0.0263 0.132 Uiso 1 1 calc R . .
H91L H 0.6546 0.6763 0.0482 0.132 Uiso 1 1 calc R . .
C916 C 0.6336(6) 0.7344(7) 0.0704(5) 0.077(6) Uani 1 1 d U . .
H91M H 0.6754 0.7366 0.0816 0.093 Uiso 1 1 calc R . .
H91N H 0.6110 0.7208 0.0853 0.093 Uiso 1 1 calc R . .
C917 C 0.6078(12) 0.8201(10) 0.0782(5) 0.129(8) Uani 1 1 d U . .
H91O H 0.6440 0.8212 0.0954 0.155 Uiso 1 1 calc R . .
H91P H 0.5747 0.8137 0.0883 0.155 Uiso 1 1 calc R . .
C918 C 0.5993(9) 0.8689(8) 0.0631(5) 0.120(8) Uani 1 1 d U . .
H91Q H 0.6242 0.8729 0.0476 0.144 Uiso 1 1 calc R . .
H91R H 0.6085 0.8960 0.0792 0.144 Uiso 1 1 calc R . .
N11 N 0.7389(5) 0.1999(4) 0.1212(3) 0.050(3) Uani 1 1 d . . .
N12 N 0.9215(4) 0.3426(4) 0.1860(3) 0.041(3) Uani 1 1 d . . .
N21 N 0.2961(4) 0.2930(4) 0.1135(2) 0.037(3) Uani 1 1 d . . .
N22 N 0.4218(5) 0.2823(4) 0.2494(2) 0.043(3) Uani 1 1 d . . .
N31 N 0.8689(4) 0.9271(3) 0.2345(2) 0.034(3) Uani 1 1 d . . .
N32 N 0.8257(4) 0.7097(4) 0.2368(3) 0.041(3) Uani 1 1 d . . .
N41 N 0.4089(4) 0.6164(4) 0.1311(3) 0.043(3) Uani 1 1 d . . .
N42 N 0.3276(5) 0.8178(4) 0.1627(3) 0.044(3) Uani 1 1 d . . .
N51 N 0.0647(4) 0.5641(4) 0.1150(2) 0.028(3) Uani 1 1 d . . .
N52 N 0.1430(4) 0.6427(3) 0.2482(2) 0.027(2) Uani 1 1 d . . .
N61 N 0.4267(5) 0.4860(4) 0.9196(3) 0.048(3) Uani 1 1 d . . .
N62 N 0.4231(6) 0.5342(4) 0.7854(3) 0.055(3) Uani 1 1 d . . .
N71 N -0.0723(4) 0.7495(4) 1.0023(3) 0.045(3) Uani 1 1 d . . .
N72 N 0.1480(6) 0.8485(5) 0.9915(3) 0.063(4) Uani 1 1 d . . .
N81 N 0.2726(8) 0.0635(6) 1.0480(4) 0.079(5) Uani 1 1 d . . .
N82 N 0.1820(6) 0.0748(7) 0.9072(3) 0.090(5) Uani 1 1 d . . .
N91 N 0.4675(9) 0.6730(5) -0.0179(4) 0.116(6) Uani 1 1 d D . .
N92 N 0.5348(8) 0.8691(6) 0.0465(5) 0.111(6) Uani 1 1 d . . .
O11 O 0.8610(4) 0.1697(3) 0.1493(2) 0.043(2) Uani 1 1 d . . .
O12 O 0.9493(3) 0.2431(3) 0.1664(2) 0.044(2) Uani 1 1 d . . .
O13 O 0.7265(4) 0.2632(3) 0.1742(2) 0.041(2) Uani 1 1 d . . .
O14 O 0.8230(4) 0.3113(3) 0.2134(2) 0.041(2) Uani 1 1 d . . .
O15 O 0.7875(5) 0.2799(4) 0.0879(2) 0.062(3) Uani 1 1 d . . .
O16 O 0.8302(5) 0.3634(4) 0.1298(3) 0.093(5) Uani 1 1 d . . .
O21 O 0.2719(3) 0.2139(3) 0.1571(2) 0.038(2) Uani 1 1 d . . .
O22 O 0.3518(3) 0.2061(3) 0.2132(2) 0.039(2) Uani 1 1 d . . .
O23 O 0.2774(3) 0.3685(3) 0.1606(2) 0.031(2) Uani 1 1 d . . .
O24 O 0.3505(3) 0.3706(3) 0.2214(2) 0.034(2) Uani 1 1 d . . .
O25 O 0.4196(4) 0.2845(5) 0.1379(3) 0.092(4) Uani 1 1 d . . .
O26 O 0.4843(4) 0.2938(4) 0.1980(2) 0.053(3) Uani 1 1 d . . .
O31 O 0.9484(3) 0.8466(3) 0.2220(2) 0.043(2) Uani 1 1 d . . .
O32 O 0.9125(4) 0.7482(3) 0.2071(3) 0.066(3) Uani 1 1 d . . .
O33 O 0.7752(3) 0.8754(3) 0.1878(2) 0.040(2) Uani 1 1 d . . .
O34 O 0.7378(3) 0.7776(3) 0.1991(2) 0.050(3) Uani 1 1 d . . .
O35 O 0.8458(3) 0.8795(3) 0.2905(2) 0.035(2) Uani 1 1 d . . .
O36 O 0.8493(3) 0.7754(3) 0.2953(2) 0.041(2) Uani 1 1 d . . .
O41 O 0.3722(3) 0.6385(3) 0.1906(2) 0.037(2) Uani 1 1 d . . .
O42 O 0.3588(3) 0.7394(3) 0.2100(2) 0.041(2) Uani 1 1 d . . .
O43 O 0.2998(4) 0.6650(3) 0.0955(2) 0.048(3) Uani 1 1 d . . .
O44 O 0.2513(4) 0.7480(3) 0.1193(2) 0.060(3) Uani 1 1 d . . .
O45 O 0.4816(3) 0.7050(4) 0.1354(2) 0.051(3) Uani 1 1 d . . .
O46 O 0.4329(5) 0.8015(3) 0.1362(2) 0.060(3) Uani 1 1 d . . .
O51 O -0.0042(3) 0.5495(3) 0.16449(19) 0.031(2) Uani 1 1 d . . .
O52 O 0.0452(3) 0.5728(3) 0.2284(2) 0.034(2) Uani 1 1 d . . .
O53 O 0.0867(3) 0.6710(3) 0.1291(2) 0.037(2) Uani 1 1 d . . .
O54 O 0.1019(3) 0.7083(3) 0.1917(2) 0.038(2) Uani 1 1 d . . .
O55 O 0.1801(3) 0.5380(3) 0.15715(19) 0.029(2) Uani 1 1 d . . .
O56 O 0.2214(3) 0.5927(3) 0.21453(19) 0.030(2) Uani 1 1 d . . .
O61 O 0.5292(5) 0.5247(6) 0.8989(3) 0.089(4) Uani 1 1 d U . .
O62 O 0.5224(4) 0.5455(3) 0.8383(2) 0.052(3) Uani 1 1 d . . .
O63 O 0.3829(4) 0.5825(3) 0.8896(3) 0.056(3) Uani 1 1 d . . .
O64 O 0.3834(5) 0.6089(4) 0.8259(3) 0.068(3) Uani 1 1 d . . .
O65 O 0.3823(3) 0.4161(3) 0.8675(2) 0.040(2) Uani 1 1 d . . .
O66 O 0.3731(3) 0.4442(4) 0.8040(2) 0.052(3) Uani 1 1 d . . .
O71 O 0.0343(4) 0.6959(3) 0.9950(2) 0.047(3) Uani 1 1 d . . .
O72 O 0.1446(4) 0.7411(3) 1.0038(2) 0.048(3) Uani 1 1 d . . .
O73 O -0.0005(5) 0.8011(4) 1.0558(2) 0.067(3) Uani 1 1 d . . .
O74 O 0.0848(6) 0.8690(4) 1.0410(3) 0.095(4) Uani 1 1 d . . .
O75 O -0.0655(5) 0.8207(5) 0.9535(3) 0.089(4) Uani 1 1 d . . .
O76 O 0.0421(5) 0.8457(4) 0.9388(3) 0.078(4) Uani 1 1 d . . .
O81 O 0.1495(5) 0.0397(4) 1.0150(3) 0.072(3) Uani 1 1 d . . .
O82 O 0.1041(4) 0.0629(4) 0.9510(3) 0.077(3) Uani 1 1 d . . .
O83 O 0.3253(6) 0.0099(6) 1.0020(4) 0.137(7) Uani 1 1 d . . .
O84 O 0.2704(5) 0.0031(5) 0.9372(3) 0.085(4) Uani 1 1 d . . .
O85 O 0.2665(5) 0.1584(4) 1.0121(3) 0.084(4) Uani 1 1 d . . .
O86 O 0.2447(5) 0.1593(4) 0.9445(3) 0.078(3) Uani 1 1 d . . .
O91 O 0.3908(7) 0.7232(7) 0.0188(4) 0.133(6) Uani 1 1 d . . .
O92 O 0.4266(7) 0.8134(5) 0.0517(4) 0.128(5) Uani 1 1 d . . .
O93 O 0.4835(6) 0.7608(5) -0.0518(3) 0.110(5) Uani 1 1 d . . .
O94 O 0.5159(5) 0.8525(4) -0.0213(3) 0.086(4) Uani 1 1 d . . .
O95 O 0.5761(6) 0.6859(5) 0.0315(3) 0.115(5) Uani 1 1 d . . .
O96 O 0.6120(6) 0.7815(5) 0.0589(4) 0.112(5) Uani 1 1 d . . .
N1R N 0.2861(6) 0.5199(6) 0.8224(4) 0.106(5) Uani 1 1 d U . .
H1R1 H 0.2861 0.5432 0.8068 0.128 Uiso 1 1 calc R . .
H1R2 H 0.2797 0.4900 0.8116 0.128 Uiso 1 1 calc R . .
C1R C 0.2310(7) 0.5281(6) 0.8279(5) 0.092(7) Uani 1 1 d . . .
H1R3 H 0.2071 0.5441 0.8085 0.110 Uiso 1 1 calc R . .
H1R4 H 0.2354 0.5530 0.8452 0.110 Uiso 1 1 calc R . .
C2R C 0.1976(6) 0.4873(6) 0.8359(4) 0.069(5) Uani 1 1 d . . .
H2R4 H 0.2123 0.4798 0.8588 0.083 Uiso 1 1 calc R . .
H2R5 H 0.1564 0.4984 0.8329 0.083 Uiso 1 1 calc R . .
N2R N 0.1982(4) 0.4422(4) 0.8184(3) 0.056(4) Uani 1 1 d . . .
H2R1 H 0.1774 0.4183 0.8260 0.084 Uiso 0.67 1 calc PR . .
H2R2 H 0.2359 0.4317 0.8206 0.084 Uiso 0.67 1 calc PR . .
H2R3 H 0.1818 0.4478 0.7974 0.084 Uiso 0.67 1 calc PR . .
N1S N 0.0134(7) 0.4057(7) 0.0970(4) 0.136(7) Uani 1 1 d . . .
H1S1 H -0.0041 0.4338 0.0875 0.204 Uiso 0.67 1 calc PR . .
H1S2 H 0.0531 0.4091 0.1007 0.204 Uiso 0.67 1 calc PR . .
H1S3 H 0.0030 0.4010 0.1159 0.204 Uiso 0.67 1 calc PR . .
C1S C -0.0040(9) 0.3652(7) 0.0776(5) 0.104(7) Uani 1 1 d . . .
H1S4 H 0.0064 0.3702 0.0568 0.124 Uiso 1 1 calc R . .
H1S5 H -0.0470 0.3607 0.0737 0.124 Uiso 1 1 calc R . .
C2S C 0.0298(10) 0.3166(9) 0.0958(5) 0.129(9) Uani 1 1 d . . .
H2S4 H 0.0215 0.3124 0.1171 0.155 Uiso 1 1 calc R . .
H2S5 H 0.0182 0.2858 0.0832 0.155 Uiso 1 1 calc R . .
N2S N 0.0937(9) 0.3286(7) 0.0984(4) 0.140(7) Uani 1 1 d . . .
H2S1 H 0.1162 0.3033 0.1088 0.210 Uiso 0.67 1 calc PR . .
H2S2 H 0.1029 0.3576 0.1094 0.210 Uiso 0.67 1 calc PR . .
H2S3 H 0.1003 0.3320 0.0785 0.210 Uiso 0.67 1 calc PR . .
N1T N 0.7848(5) 0.6835(5) 0.0957(4) 0.096(6) Uani 1 1 d . . .
H1T1 H 0.7567 0.7077 0.0933 0.144 Uiso 0.67 1 calc PR . .
H1T2 H 0.7719 0.6555 0.1039 0.144 Uiso 0.67 1 calc PR . .
H1T3 H 0.7923 0.6763 0.0764 0.144 Uiso 0.67 1 calc PR . .
C1T C 0.8393(8) 0.7017(6) 0.1178(5) 0.094(6) Uani 1 1 d . . .
H1T4 H 0.8299 0.7112 0.1382 0.113 Uiso 1 1 calc R . .
H1T5 H 0.8527 0.7322 0.1085 0.113 Uiso 1 1 calc R . .
C2T C 0.8883(6) 0.6650(6) 0.1244(4) 0.064(5) Uani 1 1 d . . .
H2T4 H 0.9010 0.6589 0.1044 0.077 Uiso 1 1 calc R . .
H2T5 H 0.9217 0.6803 0.1397 0.077 Uiso 1 1 calc R . .
N2T N 0.8759(5) 0.6193(4) 0.1365(3) 0.053(3) Uani 1 1 d . . .
H2T1 H 0.9078 0.5989 0.1389 0.080 Uiso 0.67 1 calc PR . .
H2T2 H 0.8450 0.6049 0.1227 0.080 Uiso 0.67 1 calc PR . .
H2T3 H 0.8668 0.6240 0.1557 0.080 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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
O16 K1 O13 104.5(3) . . ?
O16 K1 O12 103.3(3) . . ?
O13 K1 O12 146.7(3) . . ?
O16 K1 O11 146.4(4) . . ?
O13 K1 O11 102.4(3) . . ?
O12 K1 O11 60.8(3) . . ?
O16 K1 O14 89.9(3) . . ?
O13 K1 O14 60.1(3) . . ?
O12 K1 O14 102.1(3) . . ?
O11 K1 O14 121.3(3) . . ?
O16 K1 O15 63.1(3) . . ?
O13 K1 O15 100.0(3) . . ?
O12 K1 O15 108.8(3) . . ?
O11 K1 O15 92.7(3) . . ?
O14 K1 O15 142.5(3) . . ?
O16 K1 N12 61.2(3) . . ?
O13 K1 N12 119.4(3) . . ?
O12 K1 N12 60.8(3) . . ?
O11 K1 N12 120.2(3) . . ?
O14 K1 N12 61.4(3) . . ?
O15 K1 N12 117.3(3) . . ?
O16 K1 N11 116.7(3) . . ?
O13 K1 N11 60.6(3) . . ?
O12 K1 N11 120.5(3) . . ?
O11 K1 N11 61.5(3) . . ?
O14 K1 N11 119.2(3) . . ?
O15 K1 N11 60.9(3) . . ?
N12 K1 N11 177.9(3) . . ?
O16 K1 C116 22.1(4) . . ?
O13 K1 C116 98.4(5) . . ?
O12 K1 C116 114.1(5) . . ?
O11 K1 C116 133.3(5) . . ?
O14 K1 C116 105.3(5) . . ?
O15 K1 C116 42.4(5) . . ?
N12 K1 C116 82.8(5) . . ?
N11 K1 C116 95.1(5) . . ?
O25 K2 O22 112.5(4) . . ?
O25 K2 O24 128.0(3) . . ?
O22 K2 O24 108.8(3) . . ?
O25 K2 O23 105.6(4) . . ?
O22 K2 O23 134.6(3) . . ?
O24 K2 O23 60.9(2) . . ?
O25 K2 O21 97.7(3) . . ?
O22 K2 O21 57.9(2) . . ?
O24 K2 O21 131.1(3) . . ?
O23 K2 O21 94.1(2) . . ?
O25 K2 O26 57.3(3) . . ?
O22 K2 O26 92.4(3) . . ?
O24 K2 O26 91.6(3) . . ?
O23 K2 O26 129.7(3) . . ?
O21 K2 O26 132.2(3) . . ?
O25 K2 N21 60.9(3) . . ?
O22 K2 N21 116.8(3) . . ?
O24 K2 N21 122.8(3) . . ?
O23 K2 N21 62.7(3) . . ?
O21 K2 N21 61.1(3) . . ?
O26 K2 N21 117.9(3) . . ?
O25 K2 N22 115.7(4) . . ?
O22 K2 N22 59.7(3) . . ?
O24 K2 N22 62.6(3) . . ?
O23 K2 N22 122.7(3) . . ?
O21 K2 N22 116.5(3) . . ?
O26 K2 N22 59.5(3) . . ?
N21 K2 N22 174.6(3) . . ?
O25 K2 C216 48.2(5) . . ?
O22 K2 C216 80.4(4) . . ?
O24 K2 C216 113.0(4) . . ?
O23 K2 C216 145.0(4) . . ?
O21 K2 C216 110.4(4) . . ?
O26 K2 C216 22.1(3) . . ?
N21 K2 C216 107.1(5) . . ?
N22 K2 C216 68.7(5) . . ?
O25 K2 C203 85.8(4) . . ?
O22 K2 C203 44.3(3) . . ?
O24 K2 C203 146.0(3) . . ?
O23 K2 C203 118.6(3) . . ?
O21 K2 C203 25.1(2) . . ?
O26 K2 C203 107.5(3) . . ?
N21 K2 C203 73.0(3) . . ?
N22 K2 C203 102.9(3) . . ?
C216 K2 C203 86.0(4) . . ?
O31 K3 O33 94.8(3) . . ?
O31 K3 O36 117.7(3) . . ?
O33 K3 O36 142.8(3) . . ?
O31 K3 O34 134.6(3) . . ?
O33 K3 O34 60.5(2) . . ?
O36 K3 O34 101.5(3) . . ?
O31 K3 O35 100.0(2) . . ?
O33 K3 O35 100.4(2) . . ?
O36 K3 O35 58.8(2) . . ?
O34 K3 O35 120.5(3) . . ?
O31 K3 O32 59.4(3) . . ?
O33 K3 O32 109.3(3) . . ?
O36 K3 O32 103.0(3) . . ?
O34 K3 O32 91.5(3) . . ?
O35 K3 O32 144.6(3) . . ?
O31 K3 N32 115.6(3) . . ?
O33 K3 N32 119.8(3) . . ?
O36 K3 N32 63.7(3) . . ?
O34 K3 N32 61.3(3) . . ?
O35 K3 N32 121.5(3) . . ?
O32 K3 N32 58.4(3) . . ?
O31 K3 N31 62.5(3) . . ?
O33 K3 N31 61.7(2) . . ?
O36 K3 N31 116.2(3) . . ?
O34 K3 N31 120.4(3) . . ?
O35 K3 N31 58.9(3) . . ?
O32 K3 N31 120.0(3) . . ?
N32 K3 N31 178.0(3) . . ?
O41 K4 O43 95.2(3) . . ?
O41 K4 O42 61.5(3) . . ?
O43 K4 O42 136.4(3) . . ?
O41 K4 O44 113.4(3) . . ?
O43 K4 O44 59.6(3) . . ?
O42 K4 O44 94.5(3) . . ?
O41 K4 O46 140.4(3) . . ?
O43 K4 O46 119.2(3) . . ?
O42 K4 O46 98.8(3) . . ?
O44 K4 O46 101.5(3) . . ?
O41 K4 O45 97.9(3) . . ?
O43 K4 O45 100.3(3) . . ?
O42 K4 O45 118.1(3) . . ?
O44 K4 O45 143.2(3) . . ?
O46 K4 O45 59.3(3) . . ?
O41 K4 N42 120.2(3) . . ?
O43 K4 N42 118.8(3) . . ?
O42 K4 N42 60.1(3) . . ?
O44 K4 N42 60.9(3) . . ?
O46 K4 N42 61.6(3) . . ?
O45 K4 N42 119.5(3) . . ?
O41 K4 N41 61.1(3) . . ?
O43 K4 N41 61.4(3) . . ?
O42 K4 N41 121.0(3) . . ?
O44 K4 N41 119.7(3) . . ?
O46 K4 N41 116.9(3) . . ?
O45 K4 N41 59.1(3) . . ?
N42 K4 N41 178.5(3) . . ?
O56 K5 O53 114.4(2) . . ?
O56 K5 O52 100.3(2) . . ?
O53 K5 O52 138.6(2) . . ?
O56 K5 O54 93.7(2) . . ?
O53 K5 O54 59.6(2) . . ?
O52 K5 O54 97.9(3) . . ?
O56 K5 O55 60.2(2) . . ?
O53 K5 O55 95.4(2) . . ?
O52 K5 O55 122.2(2) . . ?
O54 K5 O55 134.1(2) . . ?
O56 K5 O51 141.6(2) . . ?
O53 K5 O51 99.8(2) . . ?
O52 K5 O51 59.1(2) . . ?
O54 K5 O51 119.4(2) . . ?
O55 K5 O51 101.4(2) . . ?
O56 K5 N51 120.5(3) . . ?
O53 K5 N51 60.9(2) . . ?
O52 K5 N51 119.8(3) . . ?
O54 K5 N51 119.4(3) . . ?
O55 K5 N51 61.4(2) . . ?
O51 K5 N51 61.6(3) . . ?
O56 K5 N52 59.7(2) . . ?
O53 K5 N52 119.4(3) . . ?
O52 K5 N52 59.8(2) . . ?
O54 K5 N52 60.8(2) . . ?
O55 K5 N52 118.7(2) . . ?
O51 K5 N52 118.0(3) . . ?
N51 K5 N52 179.6(3) . . ?
O62 K6 O66 106.3(3) . . ?
O62 K6 O63 107.8(3) . . ?
O66 K6 O63 139.5(3) . . ?
O62 K6 O65 133.0(3) . . ?
O66 K6 O65 60.0(3) . . ?
O63 K6 O65 108.1(3) . . ?
O62 K6 O64 79.6(3) . . ?
O66 K6 O64 106.0(3) . . ?
O63 K6 O64 60.3(3) . . ?
O65 K6 O64 145.6(3) . . ?
O62 K6 O61 55.6(3) . . ?
O66 K6 O61 137.4(3) . . ?
O63 K6 O61 81.1(4) . . ?
O65 K6 O61 102.0(3) . . ?
O64 K6 O61 107.3(4) . . ?
O62 K6 N62 60.8(3) . . ?
O66 K6 N62 60.6(3) . . ?
O63 K6 N62 121.2(3) . . ?
O65 K6 N62 120.2(3) . . ?
O64 K6 N62 60.9(3) . . ?
O61 K6 N62 116.4(4) . . ?
O62 K6 N61 115.3(3) . . ?
O66 K6 N61 120.1(3) . . ?
O63 K6 N61 61.7(3) . . ?
O65 K6 N61 60.2(3) . . ?
O64 K6 N61 121.8(3) . . ?
O61 K6 N61 59.7(3) . . ?
N62 K6 N61 175.4(3) . . ?
O62 K6 N1R 138.1(4) . . ?
O66 K6 N1R 63.6(3) . . ?
O63 K6 N1R 76.5(4) . . ?
O65 K6 N1R 79.7(3) . . ?
O64 K6 N1R 66.3(4) . . ?
O61 K6 N1R 156.7(4) . . ?
N62 K6 N1R 81.0(4) . . ?
N61 K6 N1R 103.4(4) . . ?
O62 K6 C608 126.9(5) . . ?
O66 K6 C608 126.5(5) . . ?
O63 K6 C608 23.3(4) . . ?
O65 K6 C608 84.8(5) . . ?
O64 K6 C608 80.1(4) . . ?
O61 K6 C608 85.1(5) . . ?
N62 K6 C608 139.1(4) . . ?
N61 K6 C608 44.8(4) . . ?
N1R K6 C608 71.8(5) . . ?
O62 K6 C606 41.5(3) . . ?
O66 K6 C606 67.6(4) . . ?
O63 K6 C606 133.0(3) . . ?
O65 K6 C606 118.4(3) . . ?
O64 K6 C606 76.9(4) . . ?
O61 K6 C606 95.0(4) . . ?
N62 K6 C606 24.4(3) . . ?
N61 K6 C606 151.0(4) . . ?
N1R K6 C606 104.6(4) . . ?
C608 K6 C606 156.0(5) . . ?
O71 K7 O74 136.3(3) . . ?
O71 K7 O75 101.2(3) . . ?
O74 K7 O75 117.1(4) . . ?
O71 K7 O76 116.0(3) . . ?
O74 K7 O76 101.5(4) . . ?
O75 K7 O76 60.3(4) . . ?
O71 K7 O72 60.1(3) . . ?
O74 K7 O72 95.1(4) . . ?
O75 K7 O72 142.7(4) . . ?
O76 K7 O72 97.1(3) . . ?
O71 K7 O73 92.9(3) . . ?
O74 K7 O73 61.3(4) . . ?
O75 K7 O73 100.7(4) . . ?
O76 K7 O73 147.1(3) . . ?
O72 K7 O73 111.5(3) . . ?
O71 K7 N71 63.2(3) . . ?
O74 K7 N71 117.8(4) . . ?
O75 K7 N71 60.4(4) . . ?
O76 K7 N71 118.7(3) . . ?
O72 K7 N71 121.8(3) . . ?
O73 K7 N71 59.2(3) . . ?
O71 K7 N72 118.6(3) . . ?
O74 K7 N72 61.0(4) . . ?
O75 K7 N72 118.7(4) . . ?
O76 K7 N72 60.8(4) . . ?
O72 K7 N72 59.9(3) . . ?
O73 K7 N72 120.0(3) . . ?
N71 K7 N72 178.2(4) . . ?
O71 K7 C710 118.9(5) . . ?
O74 K7 C710 22.3(4) . . ?
O75 K7 C710 120.0(5) . . ?
O76 K7 C710 122.9(5) . . ?
O72 K7 C710 97.1(4) . . ?
O73 K7 C710 40.1(4) . . ?
N71 K7 C710 98.9(5) . . ?
N72 K7 C710 80.2(5) . . ?
O83 K8 O85 99.1(4) . . ?
O83 K8 O86 119.4(5) . . ?
O85 K8 O86 60.7(4) . . ?
O83 K8 O84 59.6(4) . . ?
O85 K8 O84 138.5(4) . . ?
O86 K8 O84 97.0(4) . . ?
O83 K8 O81 100.9(5) . . ?
O85 K8 O81 96.3(4) . . ?
O86 K8 O81 135.2(3) . . ?
O84 K8 O81 121.2(4) . . ?
O83 K8 O82 139.5(4) . . ?
O85 K8 O82 116.2(3) . . ?
O86 K8 O82 96.0(3) . . ?
O84 K8 O82 99.6(4) . . ?
O81 K8 O82 58.0(4) . . ?
O83 K8 N82 118.7(4) . . ?
O85 K8 N82 120.9(5) . . ?
O86 K8 N82 61.4(5) . . ?
O84 K8 N82 59.7(4) . . ?
O81 K8 N82 116.8(4) . . ?
O82 K8 N82 59.9(4) . . ?
O83 K8 N81 61.0(4) . . ?
O85 K8 N81 61.4(4) . . ?
O86 K8 N81 121.1(4) . . ?
O84 K8 N81 119.6(4) . . ?
O81 K8 N81 61.3(4) . . ?
O82 K8 N81 118.5(5) . . ?
N82 K8 N81 177.5(5) . . ?
O92 K9 O94 101.0(4) . . ?
O92 K9 O91 60.5(5) . . ?
O94 K9 O91 129.4(4) . . ?
O92 K9 O93 132.0(5) . . ?
O94 K9 O93 59.5(4) . . ?
O91 K9 O93 96.7(4) . . ?
O92 K9 O95 128.1(4) . . ?
O94 K9 O95 124.8(4) . . ?
O91 K9 O95 99.1(5) . . ?
O93 K9 O95 94.9(4) . . ?
O92 K9 O96 100.4(5) . . ?
O94 K9 O96 92.6(4) . . ?
O91 K9 O96 134.7(5) . . ?
O93 K9 O96 122.2(4) . . ?
O95 K9 O96 58.8(4) . . ?
O92 K9 N91 121.9(5) . . ?
O94 K9 N91 117.5(5) . . ?
O91 K9 N91 61.4(6) . . ?
O93 K9 N91 58.1(4) . . ?
O95 K9 N91 59.8(5) . . ?
O96 K9 N91 118.3(5) . . ?
O92 K9 N92 62.5(5) . . ?
O94 K9 N92 59.8(5) . . ?
O91 K9 N92 122.9(6) . . ?
O93 K9 N92 119.3(5) . . ?
O95 K9 N92 118.3(4) . . ?
O96 K9 N92 59.5(4) . . ?
N91 K9 N92 175.7(6) . . ?
O92 K9 C915 127.1(5) . . ?
O94 K9 C915 110.9(4) . . ?
O91 K9 C915 117.5(5) . . ?
O93 K9 C915 100.7(5) . . ?
O95 K9 C915 20.6(4) . . ?
O96 K9 C915 39.5(5) . . ?
N91 K9 C915 78.9(5) . . ?
N92 K9 C915 98.7(5) . . ?
Pb4 Pb1 Pb5 68.101(18) . . ?
Pb4 Pb1 Pb3 65.749(16) . . ?
Pb5 Pb1 Pb3 100.894(19) . . ?
Pb4 Pb1 Pb2 101.325(18) . . ?
Pb5 Pb1 Pb2 66.591(17) . . ?
Pb3 Pb1 Pb2 64.401(16) . . ?
Pb9 Pb2 Pb6 62.633(16) . . ?
Pb9 Pb2 Pb1 107.174(19) . . ?
Pb6 Pb2 Pb1 109.701(18) . . ?
Pb9 Pb2 Pb3 101.114(17) . . ?
Pb6 Pb2 Pb3 57.698(14) . . ?
Pb1 Pb2 Pb3 57.682(15) . . ?
Pb9 Pb2 Pb5 56.135(15) . . ?
Pb6 Pb2 Pb5 100.778(16) . . ?
Pb1 Pb2 Pb5 55.626(16) . . ?
Pb3 Pb2 Pb5 90.121(16) . . ?
Pb7 Pb3 Pb6 61.953(15) . . ?
Pb7 Pb3 Pb1 109.05(2) . . ?
Pb6 Pb3 Pb1 110.05(2) . . ?
Pb7 Pb3 Pb2 101.931(19) . . ?
Pb6 Pb3 Pb2 57.852(15) . . ?
Pb1 Pb3 Pb2 57.917(16) . . ?
Pb7 Pb3 Pb4 58.089(15) . . ?
Pb6 Pb3 Pb4 101.755(19) . . ?
Pb1 Pb3 Pb4 55.912(15) . . ?
Pb2 Pb3 Pb4 91.223(18) . . ?
Pb1 Pb4 Pb8 109.16(2) . . ?
Pb1 Pb4 Pb7 110.345(19) . . ?
Pb8 Pb4 Pb7 63.741(16) . . ?
Pb1 Pb4 Pb3 58.339(15) . . ?
Pb8 Pb4 Pb3 102.224(17) . . ?
Pb7 Pb4 Pb3 57.091(14) . . ?
Pb1 Pb4 Pb5 56.171(16) . . ?
Pb8 Pb4 Pb5 56.656(15) . . ?
Pb7 Pb4 Pb5 100.593(18) . . ?
Pb3 Pb4 Pb5 89.645(16) . . ?
Pb1 Pb5 Pb9 110.130(19) . . ?
Pb1 Pb5 Pb8 108.23(2) . . ?
Pb9 Pb5 Pb8 64.687(15) . . ?
Pb1 Pb5 Pb2 57.783(16) . . ?
Pb9 Pb5 Pb2 57.206(15) . . ?
Pb8 Pb5 Pb2 102.123(16) . . ?
Pb1 Pb5 Pb4 55.727(16) . . ?
Pb9 Pb5 Pb4 100.988(17) . . ?
Pb8 Pb5 Pb4 56.107(16) . . ?
Pb2 Pb5 Pb4 89.008(17) . . ?
Pb3 Pb6 Pb2 64.450(16) . . ?
Pb3 Pb6 Cd1 112.50(2) . . ?
Pb2 Pb6 Cd1 111.41(2) . . ?
Pb3 Pb6 Pb7 58.734(15) . . ?
Pb2 Pb6 Pb7 104.342(16) . . ?
Cd1 Pb6 Pb7 58.41(2) . . ?
Pb3 Pb6 Pb9 102.881(17) . . ?
Pb2 Pb6 Pb9 58.411(15) . . ?
Cd1 Pb6 Pb9 56.42(2) . . ?
Pb7 Pb6 Pb9 90.414(16) . . ?
Cd1 Pb7 Pb3 114.13(2) . . ?
Cd1 Pb7 Pb4 110.80(2) . . ?
Pb3 Pb7 Pb4 64.820(16) . . ?
Cd1 Pb7 Pb6 59.62(2) . . ?
Pb3 Pb7 Pb6 59.313(15) . . ?
Pb4 Pb7 Pb6 104.637(17) . . ?
Cd1 Pb7 Pb8 56.70(2) . . ?
Pb3 Pb7 Pb8 103.041(17) . . ?
Pb4 Pb7 Pb8 57.141(16) . . ?
Pb6 Pb7 Pb8 91.203(17) . . ?
Cd1 Pb8 Pb4 114.40(3) . . ?
Cd1 Pb8 Pb5 111.84(2) . . ?
Pb4 Pb8 Pb5 67.237(17) . . ?
Cd1 Pb8 Pb7 58.54(2) . . ?
Pb4 Pb8 Pb7 59.118(16) . . ?
Pb5 Pb8 Pb7 104.625(19) . . ?
Cd1 Pb8 Pb9 56.714(19) . . ?
Pb4 Pb8 Pb9 103.615(18) . . ?
Pb5 Pb8 Pb9 57.372(14) . . ?
Pb7 Pb8 Pb9 88.163(16) . . ?
Cd1 Pb9 Pb5 112.82(2) . . ?
Cd1 Pb9 Pb2 115.21(3) . . ?
Pb5 Pb9 Pb2 66.659(16) . . ?
Cd1 Pb9 Pb6 59.95(2) . . ?
Pb5 Pb9 Pb6 105.57(2) . . ?
Pb2 Pb9 Pb6 58.957(15) . . ?
Cd1 Pb9 Pb8 57.172(19) . . ?
Pb5 Pb9 Pb8 57.941(14) . . ?
Pb2 Pb9 Pb8 103.997(19) . . ?
Pb6 Pb9 Pb8 90.217(17) . . ?
Cd11 Cd1 Pb9 128.03(4) . . ?
Cd11 Cd1 Pb8 125.56(4) . . ?
Pb9 Cd1 Pb8 66.11(2) . . ?
Cd11 Cd1 Pb7 134.77(4) . . ?
Pb9 Cd1 Pb7 97.03(3) . . ?
Pb8 Cd1 Pb7 64.76(2) . . ?
Cd11 Cd1 Pb6 136.89(4) . . ?
Pb9 Cd1 Pb6 63.64(2) . . ?
Pb8 Cd1 Pb6 97.48(3) . . ?
Pb7 Cd1 Pb6 61.97(2) . . ?
Cd1 Cd11 Pb18 125.91(4) . . ?
Cd1 Cd11 Pb17 128.67(4) . . ?
Pb18 Cd11 Pb17 65.13(2) . . ?
Cd1 Cd11 Pb19 134.33(4) . . ?
Pb18 Cd11 Pb19 64.34(2) . . ?
Pb17 Cd11 Pb19 96.75(3) . . ?
Cd1 Cd11 Pb16 136.83(4) . . ?
Pb18 Cd11 Pb16 97.18(3) . . ?
Pb17 Cd11 Pb16 63.39(2) . . ?
Pb19 Cd11 Pb16 62.91(2) . . ?
Pb14 Pb11 Pb13 66.886(17) . . ?
Pb14 Pb11 Pb12 101.154(19) . . ?
Pb13 Pb11 Pb12 66.135(17) . . ?
Pb14 Pb11 Pb15 66.299(17) . . ?
Pb13 Pb11 Pb15 100.898(19) . . ?
Pb12 Pb11 Pb15 65.286(17) . . ?
Pb11 Pb12 Pb19 109.75(2) . . ?
Pb11 Pb12 Pb16 109.08(2) . . ?
Pb19 Pb12 Pb16 61.980(16) . . ?
Pb11 Pb12 Pb15 57.505(15) . . ?
Pb19 Pb12 Pb15 57.692(15) . . ?
Pb16 Pb12 Pb15 101.53(2) . . ?
Pb11 Pb12 Pb13 56.879(16) . . ?
Pb19 Pb12 Pb13 100.62(2) . . ?
Pb16 Pb12 Pb13 56.931(15) . . ?
Pb15 Pb12 Pb13 90.633(18) . . ?
Pb17 Pb13 Pb11 109.548(19) . . ?
Pb17 Pb13 Pb16 63.053(15) . . ?
Pb11 Pb13 Pb16 110.203(19) . . ?
Pb17 Pb13 Pb12 101.995(18) . . ?
Pb11 Pb13 Pb12 56.987(16) . . ?
Pb16 Pb13 Pb12 58.054(15) . . ?
Pb17 Pb13 Pb14 57.419(15) . . ?
Pb11 Pb13 Pb14 56.450(16) . . ?
Pb16 Pb13 Pb14 101.377(16) . . ?
Pb12 Pb13 Pb14 89.518(16) . . ?
Pb18 Pb14 Pb11 109.71(2) . . ?
Pb18 Pb14 Pb17 64.075(14) . . ?
Pb11 Pb14 Pb17 108.536(19) . . ?
Pb18 Pb14 Pb15 57.193(16) . . ?
Pb11 Pb14 Pb15 57.158(17) . . ?
Pb17 Pb14 Pb15 101.481(16) . . ?
Pb18 Pb14 Pb13 101.250(16) . . ?
Pb11 Pb14 Pb13 56.664(16) . . ?
Pb17 Pb14 Pb13 56.109(14) . . ?
Pb15 Pb14 Pb13 89.488(17) . . ?
Pb18 Pb15 Pb11 108.39(2) . . ?
Pb18 Pb15 Pb19 63.209(16) . . ?
Pb11 Pb15 Pb19 109.154(19) . . ?
Pb18 Pb15 Pb12 101.933(18) . . ?
Pb11 Pb15 Pb12 57.208(16) . . ?
Pb19 Pb15 Pb12 57.327(16) . . ?
Pb18 Pb15 Pb14 56.374(15) . . ?
Pb11 Pb15 Pb14 56.543(16) . . ?
Pb19 Pb15 Pb14 100.739(18) . . ?
Pb12 Pb15 Pb14 90.358(17) . . ?
Cd11 Pb16 Pb13 111.90(2) . . ?
Cd11 Pb16 Pb12 112.34(2) . . ?
Pb13 Pb16 Pb12 65.015(17) . . ?
Cd11 Pb16 Pb19 58.04(2) . . ?
Pb13 Pb16 Pb19 103.663(17) . . ?
Pb12 Pb16 Pb19 58.202(16) . . ?
Cd11 Pb16 Pb17 57.62(2) . . ?
Pb13 Pb16 Pb17 57.876(15) . . ?
Pb12 Pb16 Pb17 103.276(17) . . ?
Pb19 Pb16 Pb17 90.341(16) . . ?
Cd11 Pb17 Pb13 114.29(3) . . ?
Cd11 Pb17 Pb14 111.77(2) . . ?
Pb13 Pb17 Pb14 66.472(16) . . ?
Cd11 Pb17 Pb16 58.99(2) . . ?
Pb13 Pb17 Pb16 59.071(15) . . ?
Pb14 Pb17 Pb16 104.884(19) . . ?
Cd11 Pb17 Pb18 57.232(19) . . ?
Pb13 Pb17 Pb18 103.685(19) . . ?
Pb14 Pb17 Pb18 57.179(13) . . ?
Pb16 Pb17 Pb18 89.971(16) . . ?
Cd11 Pb18 Pb14 113.64(2) . . ?
Cd11 Pb18 Pb15 113.84(3) . . ?
Pb14 Pb18 Pb15 66.433(17) . . ?
Cd11 Pb18 Pb19 58.22(2) . . ?
Pb14 Pb18 Pb19 104.533(19) . . ?
Pb15 Pb18 Pb19 58.637(15) . . ?
Cd11 Pb18 Pb17 57.633(19) . . ?
Pb14 Pb18 Pb17 58.745(14) . . ?
Pb15 Pb18 Pb17 104.147(18) . . ?
Pb19 Pb18 Pb17 88.915(16) . . ?
Cd11 Pb19 Pb12 114.76(2) . . ?
Cd11 Pb19 Pb15 112.65(2) . . ?
Pb12 Pb19 Pb15 64.981(17) . . ?
Cd11 Pb19 Pb16 59.05(2) . . ?
Pb12 Pb19 Pb16 59.818(16) . . ?
Pb15 Pb19 Pb16 105.122(17) . . ?
Cd11 Pb19 Pb18 57.44(2) . . ?
Pb12 Pb19 Pb18 103.765(18) . . ?
Pb15 Pb19 Pb18 58.154(16) . . ?
Pb16 Pb19 Pb18 90.773(17) . . ?
Pb25 Pb21 Pb24 68.363(17) . . ?
Pb25 Pb21 Pb22 67.670(17) . . ?
Pb24 Pb21 Pb22 103.073(18) . . ?
Pb25 Pb21 Pb23 102.903(19) . . ?
Pb24 Pb21 Pb23 65.979(16) . . ?
Pb22 Pb21 Pb23 66.784(17) . . ?
Pb21 Pb22 Pb26 108.120(19) . . ?
Pb21 Pb22 Pb29 107.015(19) . . ?
Pb26 Pb22 Pb29 63.227(16) . . ?
Pb21 Pb22 Pb23 56.809(15) . . ?
Pb26 Pb22 Pb23 56.678(15) . . ?
Pb29 Pb22 Pb23 100.770(17) . . ?
Pb21 Pb22 Pb25 55.781(16) . . ?
Pb26 Pb22 Pb25 100.731(17) . . ?
Pb29 Pb22 Pb25 56.144(14) . . ?
Pb23 Pb22 Pb25 89.761(16) . . ?
Pb21 Pb23 Pb26 107.92(2) . . ?
Pb21 Pb23 Pb27 108.46(2) . . ?
Pb26 Pb23 Pb27 62.304(16) . . ?
Pb21 Pb23 Pb24 56.749(15) . . ?
Pb26 Pb23 Pb24 101.49(2) . . ?
Pb27 Pb23 Pb24 57.445(15) . . ?
Pb21 Pb23 Pb22 56.406(16) . . ?
Pb26 Pb23 Pb22 56.864(15) . . ?
Pb27 Pb23 Pb22 101.07(2) . . ?
Pb24 Pb23 Pb22 91.003(17) . . ?
Pb21 Pb24 Pb28 106.90(2) . . ?
Pb21 Pb24 Pb27 108.678(19) . . ?
Pb28 Pb24 Pb27 62.689(16) . . ?
Pb21 Pb24 Pb23 57.272(15) . . ?
Pb28 Pb24 Pb23 100.971(18) . . ?
Pb27 Pb24 Pb23 57.169(15) . . ?
Pb21 Pb24 Pb25 55.494(16) . . ?
Pb28 Pb24 Pb25 56.140(14) . . ?
Pb27 Pb24 Pb25 100.398(17) . . ?
Pb23 Pb24 Pb25 89.920(16) . . ?
Pb21 Pb25 Pb29 108.494(19) . . ?
Pb21 Pb25 Pb28 107.456(19) . . ?
Pb29 Pb25 Pb28 63.186(14) . . ?
Pb21 Pb25 Pb22 56.549(16) . . ?
Pb29 Pb25 Pb22 56.998(14) . . ?
Pb28 Pb25 Pb22 100.667(16) . . ?
Pb21 Pb25 Pb24 56.143(16) . . ?
Pb29 Pb25 Pb24 100.678(16) . . ?
Pb28 Pb25 Pb24 56.101(15) . . ?
Pb22 Pb25 Pb24 89.317(16) . . ?
Pb23 Pb26 Pb22 66.458(17) . . ?
Pb23 Pb26 Cd21 113.78(2) . . ?
Pb22 Pb26 Cd21 113.05(2) . . ?
Pb23 Pb26 Pb27 58.970(16) . . ?
Pb22 Pb26 Pb27 105.467(17) . . ?
Cd21 Pb26 Pb27 58.40(2) . . ?
Pb23 Pb26 Pb29 104.291(17) . . ?
Pb22 Pb26 Pb29 58.543(15) . . ?
Cd21 Pb26 Pb29 57.34(2) . . ?
Pb27 Pb26 Pb29 90.078(16) . . ?
Cd21 Pb27 Pb23 114.41(2) . . ?
Cd21 Pb27 Pb24 113.29(2) . . ?
Pb23 Pb27 Pb24 65.386(16) . . ?
Cd21 Pb27 Pb26 59.32(2) . . ?
Pb23 Pb27 Pb26 58.726(16) . . ?
Pb24 Pb27 Pb26 104.570(17) . . ?
Cd21 Pb27 Pb28 57.89(2) . . ?
Pb23 Pb27 Pb28 103.615(17) . . ?
Pb24 Pb27 Pb28 58.242(15) . . ?
Pb26 Pb27 Pb28 90.358(17) . . ?
Cd21 Pb28 Pb24 114.91(3) . . ?
Cd21 Pb28 Pb25 113.96(2) . . ?
Pb24 Pb28 Pb25 67.760(16) . . ?
Cd21 Pb28 Pb27 58.77(2) . . ?
Pb24 Pb28 Pb27 59.069(15) . . ?
Pb25 Pb28 Pb27 105.949(18) . . ?
Cd21 Pb28 Pb29 58.15(2) . . ?
Pb24 Pb28 Pb29 105.419(18) . . ?
Pb25 Pb28 Pb29 58.329(13) . . ?
Pb27 Pb28 Pb29 90.221(16) . . ?
Cd21 Pb29 Pb25 114.01(2) . . ?
Cd21 Pb29 Pb22 114.32(3) . . ?
Pb25 Pb29 Pb22 66.857(16) . . ?
Cd21 Pb29 Pb28 58.05(2) . . ?
Pb25 Pb29 Pb28 58.485(13) . . ?
Pb22 Pb29 Pb28 104.225(19) . . ?
Cd21 Pb29 Pb26 58.99(2) . . ?
Pb25 Pb29 Pb26 104.713(19) . . ?
Pb22 Pb29 Pb26 58.230(15) . . ?
Pb28 Pb29 Pb26 89.327(17) . . ?
Cd21 Cd21 Pb28 130.16(5) 3_565 . ?
Cd21 Cd21 Pb29 130.45(6) 3_565 . ?
Pb28 Cd21 Pb29 63.800(19) . . ?
Cd21 Cd21 Pb27 133.30(5) 3_565 . ?
Pb28 Cd21 Pb27 63.34(2) . . ?
Pb29 Cd21 Pb27 96.21(3) . . ?
Cd21 Cd21 Pb26 134.52(5) 3_565 . ?
Pb28 Cd21 Pb26 95.32(3) . . ?
Pb29 Cd21 Pb26 63.67(2) . . ?
Pb27 Cd21 Pb26 62.28(2) . . ?
N11 C101 C102 115.4(12) . . ?
N11 C101 H10A 108.4 . . ?
C102 C101 H10A 108.4 . . ?
N11 C101 H10B 108.4 . . ?
C102 C101 H10B 108.4 . . ?
H10A C101 H10B 107.5 . . ?
O11 C102 C101 111.3(11) . . ?
O11 C102 H10C 109.4 . . ?
C101 C102 H10C 109.4 . . ?
O11 C102 H10D 109.4 . . ?
C101 C102 H10D 109.4 . . ?
H10C C102 H10D 108.0 . . ?
O11 C103 C104 109.0(12) . . ?
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 109.9(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 111.2(11) . . ?
O12 C105 H10I 109.4 . . ?
C106 C105 H10I 109.4 . . ?
O12 C105 H10J 109.4 . . ?
C106 C105 H10J 109.4 . . ?
H10I C105 H10J 108.0 . . ?
N12 C106 C105 111.8(11) . . ?
N12 C106 H10K 109.3 . . ?
C105 C106 H10K 109.3 . . ?
N12 C106 H10L 109.3 . . ?
C105 C106 H10L 109.3 . . ?
H10K C106 H10L 107.9 . . ?
N11 C107 C108 112.0(10) . . ?
N11 C107 H10M 109.2 . . ?
C108 C107 H10M 109.2 . . ?
N11 C107 H10N 109.2 . . ?
C108 C107 H10N 109.2 . . ?
H10M C107 H10N 107.9 . . ?
O13 C108 C107 110.4(11) . . ?
O13 C108 H10O 109.6 . . ?
C107 C108 H10O 109.6 . . ?
O13 C108 H10P 109.6 . . ?
C107 C108 H10P 109.6 . . ?
H10O C108 H10P 108.1 . . ?
O13 C109 C110 108.3(11) . . ?
O13 C109 H10Q 110.0 . . ?
C110 C109 H10Q 110.0 . . ?
O13 C109 H10R 110.0 . . ?
C110 C109 H10R 110.0 . . ?
H10Q C109 H10R 108.4 . . ?
O14 C110 C109 108.9(11) . . ?
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 107.3(11) . . ?
O14 C111 H11C 110.3 . . ?
C112 C111 H11C 110.3 . . ?
O14 C111 H11D 110.3 . . ?
C112 C111 H11D 110.3 . . ?
H11C C111 H11D 108.5 . . ?
N12 C112 C111 115.0(11) . . ?
N12 C112 H11E 108.5 . . ?
C111 C112 H11E 108.5 . . ?
N12 C112 H11F 108.5 . . ?
C111 C112 H11F 108.5 . . ?
H11E C112 H11F 107.5 . . ?
N11 C113 C114 110.9(12) . . ?
N11 C113 H11G 109.5 . . ?
C114 C113 H11G 109.5 . . ?
N11 C113 H11H 109.5 . . ?
C114 C113 H11H 109.5 . . ?
H11G C113 H11H 108.1 . . ?
O15 C114 C113 109.4(12) . . ?
O15 C114 H11I 109.8 . . ?
C113 C114 H11I 109.8 . . ?
O15 C114 H11J 109.8 . . ?
C113 C114 H11J 109.8 . . ?
H11I C114 H11J 108.2 . . ?
C116 C115 O15 119.7(19) . . ?
C116 C115 H11K 107.4 . . ?
O15 C115 H11K 107.4 . . ?
C116 C115 H11L 107.4 . . ?
O15 C115 H11L 107.4 . . ?
H11K C115 H11L 106.9 . . ?
C115 C116 O16 116(2) . . ?
C115 C116 K1 81.8(13) . . ?
O16 C116 K1 45.5(8) . . ?
C115 C116 H11M 108.3 . . ?
O16 C116 H11M 108.3 . . ?
K1 C116 H11M 93.5 . . ?
C115 C116 H11N 108.3 . . ?
O16 C116 H11N 108.3 . . ?
K1 C116 H11N 151.8 . . ?
H11M C116 H11N 107.4 . . ?
O16 C117 C118 106.1(12) . . ?
O16 C117 H11O 110.5 . . ?
C118 C117 H11O 110.5 . . ?
O16 C117 H11P 110.5 . . ?
C118 C117 H11P 110.5 . . ?
H11O C117 H11P 108.7 . . ?
C117 C118 N12 114.3(12) . . ?
C117 C118 H11Q 108.7 . . ?
N12 C118 H11Q 108.7 . . ?
C117 C118 H11R 108.7 . . ?
N12 C118 H11R 108.7 . . ?
H11Q C118 H11R 107.6 . . ?
N21 C201 C202 112.8(11) . . ?
N21 C201 H20A 109.0 . . ?
C202 C201 H20A 109.0 . . ?
N21 C201 H20B 109.0 . . ?
C202 C201 H20B 109.0 . . ?
H20A C201 H20B 107.8 . . ?
O21 C202 C201 111.7(10) . . ?
O21 C202 H20C 109.3 . . ?
C201 C202 H20C 109.3 . . ?
O21 C202 H20D 109.3 . . ?
C201 C202 H20D 109.3 . . ?
H20C C202 H20D 107.9 . . ?
O21 C203 C204 107.4(10) . . ?
O21 C203 K2 58.8(5) . . ?
C204 C203 K2 86.7(6) . . ?
O21 C203 H20E 110.2 . . ?
C204 C203 H20E 110.2 . . ?
K2 C203 H20E 67.2 . . ?
O21 C203 H20F 110.2 . . ?
C204 C203 H20F 110.2 . . ?
K2 C203 H20F 162.6 . . ?
H20E C203 H20F 108.5 . . ?
O22 C204 C203 108.5(10) . . ?
O22 C204 H20G 110.0 . . ?
C203 C204 H20G 110.0 . . ?
O22 C204 H20H 110.0 . . ?
C203 C204 H20H 110.0 . . ?
H20G C204 H20H 108.4 . . ?
O22 C205 C206 108.4(9) . . ?
O22 C205 H20I 110.0 . . ?
C206 C205 H20I 110.0 . . ?
O22 C205 H20J 110.0 . . ?
C206 C205 H20J 110.0 . . ?
H20I C205 H20J 108.4 . . ?
N22 C206 C205 114.0(12) . . ?
N22 C206 H20K 108.7 . . ?
C205 C206 H20K 108.7 . . ?
N22 C206 H20L 108.7 . . ?
C205 C206 H20L 108.7 . . ?
H20K C206 H20L 107.6 . . ?
N21 C207 C208 114.4(10) . . ?
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 110.9(10) . . ?
O23 C208 H20O 109.5 . . ?
C207 C208 H20O 109.5 . . ?
O23 C208 H20P 109.5 . . ?
C207 C208 H20P 109.5 . . ?
H20O C208 H20P 108.0 . . ?
O23 C209 C210 110.1(10) . . ?
O23 C209 H20Q 109.6 . . ?
C210 C209 H20Q 109.6 . . ?
O23 C209 H20R 109.6 . . ?
C210 C209 H20R 109.6 . . ?
H20Q C209 H20R 108.1 . . ?
O24 C210 C209 108.9(10) . . ?
O24 C210 H21A 109.9 . . ?
C209 C210 H21A 109.9 . . ?
O24 C210 H21B 109.9 . . ?
C209 C210 H21B 109.9 . . ?
H21A C210 H21B 108.3 . . ?
O24 C211 C212 111.6(12) . . ?
O24 C211 H21C 109.3 . . ?
C212 C211 H21C 109.3 . . ?
O24 C211 H21D 109.3 . . ?
C212 C211 H21D 109.3 . . ?
H21C C211 H21D 108.0 . . ?
C211 C212 N22 116.1(10) . . ?
C211 C212 H21E 108.3 . . ?
N22 C212 H21E 108.3 . . ?
C211 C212 H21F 108.3 . . ?
N22 C212 H21F 108.3 . . ?
H21E C212 H21F 107.4 . . ?
N21 C213 C214 112.7(11) . . ?
N21 C213 H21G 109.0 . . ?
C214 C213 H21G 109.0 . . ?
N21 C213 H21H 109.0 . . ?
C214 C213 H21H 109.0 . . ?
H21G C213 H21H 107.8 . . ?
O25 C214 C213 112.3(13) . . ?
O25 C214 H21I 109.1 . . ?
C213 C214 H21I 109.1 . . ?
O25 C214 H21J 109.1 . . ?
C213 C214 H21J 109.1 . . ?
H21I C214 H21J 107.9 . . ?
O25 C215 C216 109.1(14) . . ?
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 103.8(18) . . ?
O26 C216 K2 64.3(9) . . ?
C215 C216 K2 87.9(9) . . ?
O26 C216 H21M 111.0 . . ?
C215 C216 H21M 111.0 . . ?
K2 C216 H21M 59.8 . . ?
O26 C216 H21N 111.0 . . ?
C215 C216 H21N 111.0 . . ?
K2 C216 H21N 161.0 . . ?
H21M C216 H21N 109.0 . . ?
C218 C217 O26 113.9(14) . . ?
C218 C217 H21O 108.8 . . ?
O26 C217 H21O 108.8 . . ?
C218 C217 H21P 108.8 . . ?
O26 C217 H21P 108.8 . . ?
H21O C217 H21P 107.7 . . ?
C217 C218 N22 113.7(12) . . ?
C217 C218 H21Q 108.8 . . ?
N22 C218 H21Q 108.8 . . ?
C217 C218 H21R 108.8 . . ?
N22 C218 H21R 108.8 . . ?
H21Q C218 H21R 107.7 . . ?
N31 C301 C302 115.2(10) . . ?
N31 C301 H30A 108.5 . . ?
C302 C301 H30A 108.5 . . ?
N31 C301 H30B 108.5 . . ?
C302 C301 H30B 108.5 . . ?
H30A C301 H30B 107.5 . . ?
O31 C302 C301 108.2(11) . . ?
O31 C302 H30C 110.1 . . ?
C301 C302 H30C 110.1 . . ?
O31 C302 H30D 110.1 . . ?
C301 C302 H30D 110.1 . . ?
H30C C302 H30D 108.4 . . ?
C304 C303 O31 108.6(14) . . ?
C304 C303 H30E 110.0 . . ?
O31 C303 H30E 110.0 . . ?
C304 C303 H30F 110.0 . . ?
O31 C303 H30F 110.0 . . ?
H30E C303 H30F 108.3 . . ?
C303 C304 O32 110.8(14) . . ?
C303 C304 H30G 109.5 . . ?
O32 C304 H30G 109.5 . . ?
C303 C304 H30H 109.5 . . ?
O32 C304 H30H 109.5 . . ?
H30G C304 H30H 108.1 . . ?
O32 C305 C306 105.5(11) . . ?
O32 C305 H30I 110.6 . . ?
C306 C305 H30I 110.6 . . ?
O32 C305 H30J 110.6 . . ?
C306 C305 H30J 110.6 . . ?
H30I C305 H30J 108.8 . . ?
N32 C306 C305 114.2(11) . . ?
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 111.9(10) . . ?
N31 C307 H30M 109.2 . . ?
C308 C307 H30M 109.2 . . ?
N31 C307 H30N 109.2 . . ?
C308 C307 H30N 109.2 . . ?
H30M C307 H30N 107.9 . . ?
O33 C308 C307 108.0(9) . . ?
O33 C308 H30O 110.1 . . ?
C307 C308 H30O 110.1 . . ?
O33 C308 H30P 110.1 . . ?
C307 C308 H30P 110.1 . . ?
H30O C308 H30P 108.4 . . ?
O33 C309 C310 109.7(10) . . ?
O33 C309 H30Q 109.7 . . ?
C310 C309 H30Q 109.7 . . ?
O33 C309 H30R 109.7 . . ?
C310 C309 H30R 109.7 . . ?
H30Q C309 H30R 108.2 . . ?
O34 C310 C309 109.2(12) . . ?
O34 C310 H31A 109.8 . . ?
C309 C310 H31A 109.8 . . ?
O34 C310 H31B 109.8 . . ?
C309 C310 H31B 109.8 . . ?
H31A C310 H31B 108.3 . . ?
O34 C311 C312 108.8(12) . . ?
O34 C311 H31C 109.9 . . ?
C312 C311 H31C 109.9 . . ?
O34 C311 H31D 109.9 . . ?
C312 C311 H31D 109.9 . . ?
H31C C311 H31D 108.3 . . ?
N32 C312 C311 114.4(12) . . ?
N32 C312 H31E 108.7 . . ?
C311 C312 H31E 108.7 . . ?
N32 C312 H31F 108.7 . . ?
C311 C312 H31F 108.7 . . ?
H31E C312 H31F 107.6 . . ?
N31 C313 C314 114.6(10) . . ?
N31 C313 H31G 108.6 . . ?
C314 C313 H31G 108.6 . . ?
N31 C313 H31H 108.6 . . ?
C314 C313 H31H 108.6 . . ?
H31G C313 H31H 107.6 . . ?
O35 C314 C313 108.4(9) . . ?
O35 C314 H31I 110.0 . . ?
C313 C314 H31I 110.0 . . ?
O35 C314 H31J 110.0 . . ?
C313 C314 H31J 110.0 . . ?
H31I C314 H31J 108.4 . . ?
O35 C315 C316 111.6(11) . . ?
O35 C315 H31K 109.3 . . ?
C316 C315 H31K 109.3 . . ?
O35 C315 H31L 109.3 . . ?
C316 C315 H31L 109.3 . . ?
H31K C315 H31L 108.0 . . ?
O36 C316 C315 106.8(11) . . ?
O36 C316 H31M 110.4 . . ?
C315 C316 H31M 110.4 . . ?
O36 C316 H31N 110.4 . . ?
C315 C316 H31N 110.4 . . ?
H31M C316 H31N 108.6 . . ?
O36 C317 C318 110.8(12) . . ?
O36 C317 H31O 109.5 . . ?
C318 C317 H31O 109.5 . . ?
O36 C317 H31P 109.5 . . ?
C318 C317 H31P 109.5 . . ?
H31O C317 H31P 108.1 . . ?
N32 C318 C317 116.4(12) . . ?
N32 C318 H31Q 108.2 . . ?
C317 C318 H31Q 108.2 . . ?
N32 C318 H31R 108.2 . . ?
C317 C318 H31R 108.2 . . ?
H31Q C318 H31R 107.3 . . ?
N41 C401 C402 115.0(11) . . ?
N41 C401 H40A 108.5 . . ?
C402 C401 H40A 108.5 . . ?
N41 C401 H40B 108.5 . . ?
C402 C401 H40B 108.5 . . ?
H40A C401 H40B 107.5 . . ?
O41 C402 C401 108.6(10) . . ?
O41 C402 H40C 110.0 . . ?
C401 C402 H40C 110.0 . . ?
O41 C402 H40D 110.0 . . ?
C401 C402 H40D 110.0 . . ?
H40C C402 H40D 108.3 . . ?
O41 C403 C404 109.1(10) . . ?
O41 C403 H40E 109.9 . . ?
C404 C403 H40E 109.9 . . ?
O41 C403 H40F 109.9 . . ?
C404 C403 H40F 109.9 . . ?
H40E C403 H40F 108.3 . . ?
O42 C404 C403 109.8(12) . . ?
O42 C404 H40G 109.7 . . ?
C403 C404 H40G 109.7 . . ?
O42 C404 H40H 109.7 . . ?
C403 C404 H40H 109.7 . . ?
H40G C404 H40H 108.2 . . ?
O42 C405 C406 109.0(12) . . ?
O42 C405 H40I 109.9 . . ?
C406 C405 H40I 109.9 . . ?
O42 C405 H40J 109.9 . . ?
C406 C405 H40J 109.9 . . ?
H40I C405 H40J 108.3 . . ?
N42 C406 C405 114.4(11) . . ?
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 114.3(11) . . ?
N41 C407 H40M 108.7 . . ?
C408 C407 H40M 108.7 . . ?
N41 C407 H40N 108.7 . . ?
C408 C407 H40N 108.7 . . ?
H40M C407 H40N 107.6 . . ?
O43 C408 C407 110.9(10) . . ?
O43 C408 H40O 109.5 . . ?
C407 C408 H40O 109.5 . . ?
O43 C408 H40P 109.5 . . ?
C407 C408 H40P 109.5 . . ?
H40O C408 H40P 108.1 . . ?
O43 C409 C410 111.1(13) . . ?
O43 C409 H40Q 109.4 . . ?
C410 C409 H40Q 109.4 . . ?
O43 C409 H40R 109.4 . . ?
C410 C409 H40R 109.4 . . ?
H40Q C409 H40R 108.0 . . ?
O44 C410 C409 109.9(12) . . ?
O44 C410 H41A 109.7 . . ?
C409 C410 H41A 109.7 . . ?
O44 C410 H41B 109.7 . . ?
C409 C410 H41B 109.7 . . ?
H41A C410 H41B 108.2 . . ?
C412 C411 O44 108.7(12) . . ?
C412 C411 H41C 109.9 . . ?
O44 C411 H41C 109.9 . . ?
C412 C411 H41D 109.9 . . ?
O44 C411 H41D 109.9 . . ?
H41C C411 H41D 108.3 . . ?
C411 C412 N42 117.3(13) . . ?
C411 C412 H41E 108.0 . . ?
N42 C412 H41E 108.0 . . ?
C411 C412 H41F 108.0 . . ?
N42 C412 H41F 108.0 . . ?
H41E C412 H41F 107.2 . . ?
N41 C413 C414 113.5(11) . . ?
N41 C413 H41G 108.9 . . ?
C414 C413 H41G 108.9 . . ?
N41 C413 H41H 108.9 . . ?
C414 C413 H41H 108.9 . . ?
H41G C413 H41H 107.7 . . ?
O45 C414 C413 107.5(13) . . ?
O45 C414 H41I 110.2 . . ?
C413 C414 H41I 110.2 . . ?
O45 C414 H41J 110.2 . . ?
C413 C414 H41J 110.2 . . ?
H41I C414 H41J 108.5 . . ?
O45 C415 C416 108.8(14) . . ?
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 . . ?
C415 C416 O46 109.4(13) . . ?
C415 C416 H41M 109.8 . . ?
O46 C416 H41M 109.8 . . ?
C415 C416 H41N 109.8 . . ?
O46 C416 H41N 109.8 . . ?
H41M C416 H41N 108.2 . . ?
O46 C417 C418 112.1(13) . . ?
O46 C417 H41O 109.2 . . ?
C418 C417 H41O 109.2 . . ?
O46 C417 H41P 109.2 . . ?
C418 C417 H41P 109.2 . . ?
H41O C417 H41P 107.9 . . ?
C417 C418 N42 114.0(12) . . ?
C417 C418 H41Q 108.8 . . ?
N42 C418 H41Q 108.8 . . ?
C417 C418 H41R 108.8 . . ?
N42 C418 H41R 108.8 . . ?
H41Q C418 H41R 107.7 . . ?
N51 C501 C502 115.6(10) . . ?
N51 C501 H50A 108.4 . . ?
C502 C501 H50A 108.4 . . ?
N51 C501 H50B 108.4 . . ?
C502 C501 H50B 108.4 . . ?
H50A C501 H50B 107.4 . . ?
O51 C502 C501 110.2(10) . . ?
O51 C502 H50C 109.6 . . ?
C501 C502 H50C 109.6 . . ?
O51 C502 H50D 109.6 . . ?
C501 C502 H50D 109.6 . . ?
H50C C502 H50D 108.1 . . ?
O51 C503 C504 111.6(11) . . ?
O51 C503 H50E 109.3 . . ?
C504 C503 H50E 109.3 . . ?
O51 C503 H50F 109.3 . . ?
C504 C503 H50F 109.3 . . ?
H50E C503 H50F 108.0 . . ?
O52 C504 C503 107.2(11) . . ?
O52 C504 H50G 110.3 . . ?
C503 C504 H50G 110.3 . . ?
O52 C504 H50H 110.3 . . ?
C503 C504 H50H 110.3 . . ?
H50G C504 H50H 108.5 . . ?
O52 C505 C506 107.5(10) . . ?
O52 C505 H50I 110.2 . . ?
C506 C505 H50I 110.2 . . ?
O52 C505 H50J 110.2 . . ?
C506 C505 H50J 110.2 . . ?
H50I C505 H50J 108.5 . . ?
N52 C506 C505 114.8(10) . . ?
N52 C506 H50K 108.6 . . ?
C505 C506 H50K 108.6 . . ?
N52 C506 H50L 108.6 . . ?
C505 C506 H50L 108.6 . . ?
H50K C506 H50L 107.5 . . ?
N51 C507 C508 114.8(12) . . ?
N51 C507 H50M 108.6 . . ?
C508 C507 H50M 108.6 . . ?
N51 C507 H50N 108.6 . . ?
C508 C507 H50N 108.6 . . ?
H50M C507 H50N 107.5 . . ?
O53 C508 C507 110.1(9) . . ?
O53 C508 H50O 109.6 . . ?
C507 C508 H50O 109.6 . . ?
O53 C508 H50P 109.6 . . ?
C507 C508 H50P 109.6 . . ?
H50O C508 H50P 108.1 . . ?
O53 C509 C510 110.1(10) . . ?
O53 C509 H50Q 109.6 . . ?
C510 C509 H50Q 109.6 . . ?
O53 C509 H50R 109.6 . . ?
C510 C509 H50R 109.6 . . ?
H50Q C509 H50R 108.1 . . ?
O54 C510 C509 108.9(11) . . ?
O54 C510 H51A 109.9 . . ?
C509 C510 H51A 109.9 . . ?
O54 C510 H51B 109.9 . . ?
C509 C510 H51B 109.9 . . ?
H51A C510 H51B 108.3 . . ?
O54 C511 C512 110.0(10) . . ?
O54 C511 H51C 109.7 . . ?
C512 C511 H51C 109.7 . . ?
O54 C511 H51D 109.7 . . ?
C512 C511 H51D 109.7 . . ?
H51C C511 H51D 108.2 . . ?
N52 C512 C511 113.3(11) . . ?
N52 C512 H51E 108.9 . . ?
C511 C512 H51E 108.9 . . ?
N52 C512 H51F 108.9 . . ?
C511 C512 H51F 108.9 . . ?
H51E C512 H51F 107.7 . . ?
N51 C513 C514 114.0(10) . . ?
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 108.0(10) . . ?
O55 C514 H51I 110.1 . . ?
C513 C514 H51I 110.1 . . ?
O55 C514 H51J 110.1 . . ?
C513 C514 H51J 110.1 . . ?
H51I C514 H51J 108.4 . . ?
O55 C515 C516 110.4(10) . . ?
O55 C515 H51K 109.6 . . ?
C516 C515 H51K 109.6 . . ?
O55 C515 H51L 109.6 . . ?
C516 C515 H51L 109.6 . . ?
H51K C515 H51L 108.1 . . ?
C515 C516 O56 109.5(9) . . ?
C515 C516 H51M 109.8 . . ?
O56 C516 H51M 109.8 . . ?
C515 C516 H51N 109.8 . . ?
O56 C516 H51N 109.8 . . ?
H51M C516 H51N 108.2 . . ?
O56 C517 C518 107.3(9) . . ?
O56 C517 H51O 110.3 . . ?
C518 C517 H51O 110.3 . . ?
O56 C517 H51P 110.3 . . ?
C518 C517 H51P 110.3 . . ?
H51O C517 H51P 108.5 . . ?
N52 C518 C517 114.0(9) . . ?
N52 C518 H51Q 108.8 . . ?
C517 C518 H51Q 108.8 . . ?
N52 C518 H51R 108.8 . . ?
C517 C518 H51R 108.8 . . ?
H51Q C518 H51R 107.7 . . ?
C602 C601 N61 111.6(13) . . ?
C602 C601 H60A 109.3 . . ?
N61 C601 H60A 109.3 . . ?
C602 C601 H60B 109.3 . . ?
N61 C601 H60B 109.3 . . ?
H60A C601 H60B 108.0 . . ?
O61 C602 C601 106.0(19) . . ?
O61 C602 H60C 110.5 . . ?
C601 C602 H60C 110.5 . . ?
O61 C602 H60D 110.5 . . ?
C601 C602 H60D 110.5 . . ?
H60C C602 H60D 108.7 . . ?
C604 C603 O61 110.8(15) . . ?
C604 C603 H60E 109.5 . . ?
O61 C603 H60E 109.5 . . ?
C604 C603 H60F 109.5 . . ?
O61 C603 H60F 109.5 . . ?
H60E C603 H60F 108.1 . . ?
C603 C604 O62 112.6(13) . . ?
C603 C604 H60G 109.1 . . ?
O62 C604 H60G 109.1 . . ?
C603 C604 H60H 109.1 . . ?
O62 C604 H60H 109.1 . . ?
H60G C604 H60H 107.8 . . ?
O62 C605 C606 108.0(13) . . ?
O62 C605 H60I 110.1 . . ?
C606 C605 H60I 110.1 . . ?
O62 C605 H60J 110.1 . . ?
C606 C605 H60J 110.1 . . ?
H60I C605 H60J 108.4 . . ?
C605 C606 N62 118.0(13) . . ?
C605 C606 K6 86.0(9) . . ?
N62 C606 K6 54.7(7) . . ?
C605 C606 H60K 107.8 . . ?
N62 C606 H60K 107.8 . . ?
K6 C606 H60K 78.2 . . ?
C605 C606 H60L 107.8 . . ?
N62 C606 H60L 107.8 . . ?
K6 C606 H60L 162.1 . . ?
H60K C606 H60L 107.1 . . ?
N61 C607 C608 115.4(16) . . ?
N61 C607 H60M 108.4 . . ?
C608 C607 H60M 108.4 . . ?
N61 C607 H60N 108.4 . . ?
C608 C607 H60N 108.4 . . ?
H60M C607 H60N 107.5 . . ?
O63 C608 C607 120.0(17) . . ?
O63 C608 K6 53.0(8) . . ?
C607 C608 K6 91.0(11) . . ?
O63 C608 H60O 107.3 . . ?
C607 C608 H60O 107.3 . . ?
K6 C608 H60O 76.3 . . ?
O63 C608 H60P 107.3 . . ?
C607 C608 H60P 107.3 . . ?
K6 C608 H60P 158.9 . . ?
H60O C608 H60P 106.9 . . ?
O63 C609 C610 116.9(15) . . ?
O63 C609 H60Q 108.1 . . ?
C610 C609 H60Q 108.1 . . ?
O63 C609 H60R 108.1 . . ?
C610 C609 H60R 108.1 . . ?
H60Q C609 H60R 107.3 . . ?
O64 C610 C609 119.2(15) . . ?
O64 C610 H61A 107.5 . . ?
C609 C610 H61A 107.5 . . ?
O64 C610 H61B 107.5 . . ?
C609 C610 H61B 107.5 . . ?
H61A C610 H61B 107.0 . . ?
O64 C611 C612 126.0(17) . . ?
O64 C611 H61C 105.8 . . ?
C612 C611 H61C 105.8 . . ?
O64 C611 H61D 105.8 . . ?
C612 C611 H61D 105.8 . . ?
H61C C611 H61D 106.2 . . ?
C611 C612 N62 119.0(15) . . ?
C611 C612 H61E 107.6 . . ?
N62 C612 H61E 107.6 . . ?
C611 C612 H61F 107.6 . . ?
N62 C612 H61F 107.6 . . ?
H61E C612 H61F 107.0 . . ?
N61 C613 C614 110.3(12) . . ?
N61 C613 H61G 109.6 . . ?
C614 C613 H61G 109.6 . . ?
N61 C613 H61H 109.6 . . ?
C614 C613 H61H 109.6 . . ?
H61G C613 H61H 108.1 . . ?
O65 C614 C613 110.4(11) . . ?
O65 C614 H61I 109.6 . . ?
C613 C614 H61I 109.6 . . ?
O65 C614 H61J 109.6 . . ?
C613 C614 H61J 109.6 . . ?
H61I C614 H61J 108.1 . . ?
O65 C615 C616 109.6(12) . . ?
O65 C615 H61K 109.7 . . ?
C616 C615 H61K 109.7 . . ?
O65 C615 H61L 109.7 . . ?
C616 C615 H61L 109.7 . . ?
H61K C615 H61L 108.2 . . ?
O66 C616 C615 109.0(12) . . ?
O66 C616 H61M 109.9 . . ?
C615 C616 H61M 109.9 . . ?
O66 C616 H61N 109.9 . . ?
C615 C616 H61N 109.9 . . ?
H61M C616 H61N 108.3 . . ?
O66 C617 C618 109.5(13) . . ?
O66 C617 H61O 109.8 . . ?
C618 C617 H61O 109.8 . . ?
O66 C617 H61P 109.8 . . ?
C618 C617 H61P 109.8 . . ?
H61O C617 H61P 108.2 . . ?
N62 C618 C617 113.5(11) . . ?
N62 C618 H61Q 108.9 . . ?
C617 C618 H61Q 108.9 . . ?
N62 C618 H61R 108.9 . . ?
C617 C618 H61R 108.9 . . ?
H61Q C618 H61R 107.7 . . ?
N71 C701 C702 112.5(11) . . ?
N71 C701 H70A 109.1 . . ?
C702 C701 H70A 109.1 . . ?
N71 C701 H70B 109.1 . . ?
C702 C701 H70B 109.1 . . ?
H70A C701 H70B 107.8 . . ?
O71 C702 C701 109.4(11) . . ?
O71 C702 H70C 109.8 . . ?
C701 C702 H70C 109.8 . . ?
O71 C702 H70D 109.8 . . ?
C701 C702 H70D 109.8 . . ?
H70C C702 H70D 108.2 . . ?
O71 C703 C704 109.6(11) . . ?
O71 C703 H70E 109.8 . . ?
C704 C703 H70E 109.8 . . ?
O71 C703 H70F 109.8 . . ?
C704 C703 H70F 109.8 . . ?
H70E C703 H70F 108.2 . . ?
O72 C704 C703 114.7(12) . . ?
O72 C704 H70G 108.6 . . ?
C703 C704 H70G 108.6 . . ?
O72 C704 H70H 108.6 . . ?
C703 C704 H70H 108.6 . . ?
H70G C704 H70H 107.6 . . ?
O72 C705 C706 109.6(14) . . ?
O72 C705 H70I 109.8 . . ?
C706 C705 H70I 109.8 . . ?
O72 C705 H70J 109.8 . . ?
C706 C705 H70J 109.8 . . ?
H70I C705 H70J 108.2 . . ?
N72 C706 C705 114.4(13) . . ?
N72 C706 H70K 108.6 . . ?
C705 C706 H70K 108.6 . . ?
N72 C706 H70L 108.6 . . ?
C705 C706 H70L 108.6 . . ?
H70K C706 H70L 107.6 . . ?
N71 C707 C708 112.7(13) . . ?
N71 C707 H70M 109.1 . . ?
C708 C707 H70M 109.1 . . ?
N71 C707 H70N 109.1 . . ?
C708 C707 H70N 109.1 . . ?
H70M C707 H70N 107.8 . . ?
O73 C708 C707 108.5(13) . . ?
O73 C708 H70O 110.0 . . ?
C707 C708 H70O 110.0 . . ?
O73 C708 H70P 110.0 . . ?
C707 C708 H70P 110.0 . . ?
H70O C708 H70P 108.4 . . ?
C710 C709 O73 109.3(17) . . ?
C710 C709 H70Q 109.8 . . ?
O73 C709 H70Q 109.8 . . ?
C710 C709 H70R 109.8 . . ?
O73 C709 H70R 109.8 . . ?
H70Q C709 H70R 108.3 . . ?
C709 C710 O74 119(2) . . ?
C709 C710 K7 85.6(12) . . ?
O74 C710 K7 47.3(8) . . ?
C709 C710 H71A 107.5 . . ?
O74 C710 H71A 107.5 . . ?
K7 C710 H71A 89.2 . . ?
C709 C710 H71B 107.5 . . ?
O74 C710 H71B 107.5 . . ?
K7 C710 H71B 154.2 . . ?
H71A C710 H71B 107.0 . . ?
O74 C711 C712 111.3(16) . . ?
O74 C711 H71C 109.4 . . ?
C712 C711 H71C 109.4 . . ?
O74 C711 H71D 109.4 . . ?
C712 C711 H71D 109.4 . . ?
H71C C711 H71D 108.0 . . ?
C711 C712 N72 115.8(15) . . ?
C711 C712 H71E 108.3 . . ?
N72 C712 H71E 108.3 . . ?
C711 C712 H71F 108.3 . . ?
N72 C712 H71F 108.3 . . ?
H71E C712 H71F 107.4 . . ?
N71 C713 C714 112.8(13) . . ?
N71 C713 H71G 109.0 . . ?
C714 C713 H71G 109.0 . . ?
N71 C713 H71H 109.0 . . ?
C714 C713 H71H 109.0 . . ?
H71G C713 H71H 107.8 . . ?
O75 C714 C713 111.8(13) . . ?
O75 C714 H71I 109.3 . . ?
C713 C714 H71I 109.3 . . ?
O75 C714 H71J 109.3 . . ?
C713 C714 H71J 109.3 . . ?
H71I C714 H71J 107.9 . . ?
C716 C715 O75 111.0(19) . . ?
C716 C715 H71K 109.4 . . ?
O75 C715 H71K 109.4 . . ?
C716 C715 H71L 109.4 . . ?
O75 C715 H71L 109.4 . . ?
H71K C715 H71L 108.0 . . ?
C715 C716 O76 113.3(16) . . ?
C715 C716 H71M 108.9 . . ?
O76 C716 H71M 108.9 . . ?
C715 C716 H71N 108.9 . . ?
O76 C716 H71N 108.9 . . ?
H71M C716 H71N 107.7 . . ?
O76 C717 C718 108.7(14) . . ?
O76 C717 H71O 109.9 . . ?
C718 C717 H71O 109.9 . . ?
O76 C717 H71P 109.9 . . ?
C718 C717 H71P 109.9 . . ?
H71O C717 H71P 108.3 . . ?
C717 C718 N72 115.0(15) . . ?
C717 C718 H71Q 108.5 . . ?
N72 C718 H71Q 108.5 . . ?
C717 C718 H71R 108.5 . . ?
N72 C718 H71R 108.5 . . ?
H71Q C718 H71R 107.5 . . ?
N81 C801 C802 113.5(17) . . ?
N81 C801 H80A 108.9 . . ?
C802 C801 H80A 108.9 . . ?
N81 C801 H80B 108.9 . . ?
C802 C801 H80B 108.9 . . ?
H80A C801 H80B 107.7 . . ?
O81 C802 C801 112.2(17) . . ?
O81 C802 H80C 109.2 . . ?
C801 C802 H80C 109.2 . . ?
O81 C802 H80D 109.2 . . ?
C801 C802 H80D 109.2 . . ?
H80C C802 H80D 107.9 . . ?
O81 C803 C804 109.2(15) . . ?
O81 C803 H80E 109.8 . . ?
C804 C803 H80E 109.8 . . ?
O81 C803 H80F 109.8 . . ?
C804 C803 H80F 109.8 . . ?
H80E C803 H80F 108.3 . . ?
O82 C804 C803 110.2(13) . . ?
O82 C804 H80G 109.6 . . ?
C803 C804 H80G 109.6 . . ?
O82 C804 H80H 109.6 . . ?
C803 C804 H80H 109.6 . . ?
H80G C804 H80H 108.1 . . ?
O82 C805 C806 109.6(15) . . ?
O82 C805 H80I 109.8 . . ?
C806 C805 H80I 109.8 . . ?
O82 C805 H80J 109.8 . . ?
C806 C805 H80J 109.8 . . ?
H80I C805 H80J 108.2 . . ?
N82 C806 C805 110.3(15) . . ?
N82 C806 H80K 109.6 . . ?
C805 C806 H80K 109.6 . . ?
N82 C806 H80L 109.6 . . ?
C805 C806 H80L 109.6 . . ?
H80K C806 H80L 108.1 . . ?
N81 C807 C808 109.6(16) . . ?
N81 C807 H80M 109.8 . . ?
C808 C807 H80M 109.8 . . ?
N81 C807 H80N 109.8 . . ?
C808 C807 H80N 109.8 . . ?
H80M C807 H80N 108.2 . . ?
O83 C808 C807 105.9(18) . . ?
O83 C808 H80O 110.6 . . ?
C807 C808 H80O 110.6 . . ?
O83 C808 H80P 110.6 . . ?
C807 C808 H80P 110.6 . . ?
H80O C808 H80P 108.7 . . ?
O83 C809 C810 108(2) . . ?
O83 C809 H80Q 110.1 . . ?
C810 C809 H80Q 110.1 . . ?
O83 C809 H80R 110.1 . . ?
C810 C809 H80R 110.1 . . ?
H80Q C809 H80R 108.4 . . ?
O84 C810 C809 111.1(17) . . ?
O84 C810 H81A 109.4 . . ?
C809 C810 H81A 109.4 . . ?
O84 C810 H81B 109.4 . . ?
C809 C810 H81B 109.4 . . ?
H81A C810 H81B 108.0 . . ?
O84 C811 C812 116.2(17) . . ?
O84 C811 H81C 108.2 . . ?
C812 C811 H81C 108.2 . . ?
O84 C811 H81D 108.2 . . ?
C812 C811 H81D 108.2 . . ?
H81C C811 H81D 107.4 . . ?
C811 C812 N82 109.7(15) . . ?
C811 C812 H81E 109.7 . . ?
N82 C812 H81E 109.7 . . ?
C811 C812 H81F 109.7 . . ?
N82 C812 H81F 109.7 . . ?
H81E C812 H81F 108.2 . . ?
N81 C813 C814 109.0(18) . . ?
N81 C813 H81G 109.9 . . ?
C814 C813 H81G 109.9 . . ?
N81 C813 H81H 109.9 . . ?
C814 C813 H81H 109.9 . . ?
H81G C813 H81H 108.3 . . ?
O85 C814 C813 108.9(16) . . ?
O85 C814 H81I 109.9 . . ?
C813 C814 H81I 109.9 . . ?
O85 C814 H81J 109.9 . . ?
C813 C814 H81J 109.9 . . ?
H81I C814 H81J 108.3 . . ?
C816 C815 O85 113.4(15) . . ?
C816 C815 H81K 108.9 . . ?
O85 C815 H81K 108.9 . . ?
C816 C815 H81L 108.9 . . ?
O85 C815 H81L 108.9 . . ?
H81K C815 H81L 107.7 . . ?
C815 C816 O86 106.5(16) . . ?
C815 C816 H81M 110.4 . . ?
O86 C816 H81M 110.4 . . ?
C815 C816 H81N 110.4 . . ?
O86 C816 H81N 110.4 . . ?
H81M C816 H81N 108.6 . . ?
O86 C817 C818 112.6(17) . . ?
O86 C817 H81O 109.1 . . ?
C818 C817 H81O 109.1 . . ?
O86 C817 H81P 109.1 . . ?
C818 C817 H81P 109.1 . . ?
H81O C817 H81P 107.8 . . ?
C817 C818 N82 110(2) . . ?
C817 C818 H81Q 109.6 . . ?
N82 C818 H81Q 109.6 . . ?
C817 C818 H81R 109.6 . . ?
N82 C818 H81R 109.6 . . ?
H81Q C818 H81R 108.2 . . ?
C902 C901 N91 115(2) . . ?
C902 C901 H90A 108.5 . . ?
N91 C901 H90A 108.5 . . ?
C902 C901 H90B 108.5 . . ?
N91 C901 H90B 108.5 . . ?
H90A C901 H90B 107.5 . . ?
O91 C902 C901 107.7(19) . . ?
O91 C902 H90C 110.2 . . ?
C901 C902 H90C 110.2 . . ?
O91 C902 H90D 110.2 . . ?
C901 C902 H90D 110.2 . . ?
H90C C902 H90D 108.5 . . ?
C904 C903 O91 107.9(19) . . ?
C904 C903 H90E 110.1 . . ?
O91 C903 H90E 110.1 . . ?
C904 C903 H90F 110.1 . . ?
O91 C903 H90F 110.1 . . ?
H90E C903 H90F 108.4 . . ?
O92 C904 C903 116.2(17) . . ?
O92 C904 H90G 108.2 . . ?
C903 C904 H90G 108.2 . . ?
O92 C904 H90H 108.2 . . ?
C903 C904 H90H 108.2 . . ?
H90G C904 H90H 107.4 . . ?
O92 C905 C906 110.4(17) . . ?
O92 C905 H90I 109.6 . . ?
C906 C905 H90I 109.6 . . ?
O92 C905 H90J 109.6 . . ?
C906 C905 H90J 109.6 . . ?
H90I C905 H90J 108.1 . . ?
N92 C906 C905 109.5(17) . . ?
N92 C906 H90K 109.8 . . ?
C905 C906 H90K 109.8 . . ?
N92 C906 H90L 109.8 . . ?
C905 C906 H90L 109.8 . . ?
H90K C906 H90L 108.2 . . ?
N91 C907 C908 114.4(14) . . ?
N91 C907 H90M 108.7 . . ?
C908 C907 H90M 108.7 . . ?
N91 C907 H90N 108.7 . . ?
C908 C907 H90N 108.7 . . ?
H90M C907 H90N 107.6 . . ?
O93 C908 C907 112.1(17) . . ?
O93 C908 H90O 109.2 . . ?
C907 C908 H90O 109.2 . . ?
O93 C908 H90P 109.2 . . ?
C907 C908 H90P 109.2 . . ?
H90O C908 H90P 107.9 . . ?
O93 C909 C910 106.4(12) . . ?
O93 C909 H90Q 110.4 . . ?
C910 C909 H90Q 110.4 . . ?
O93 C909 H90R 110.4 . . ?
C910 C909 H90R 110.4 . . ?
H90Q C909 H90R 108.6 . . ?
O94 C910 C909 110.4(15) . . ?
O94 C910 H91A 109.6 . . ?
C909 C910 H91A 109.6 . . ?
O94 C910 H91B 109.6 . . ?
C909 C910 H91B 109.6 . . ?
H91A C910 H91B 108.1 . . ?
O94 C911 C912 109.1(19) . . ?
O94 C911 H91C 109.9 . . ?
C912 C911 H91C 109.9 . . ?
O94 C911 H91D 109.9 . . ?
C912 C911 H91D 109.9 . . ?
H91C C911 H91D 108.3 . . ?
N92 C912 C911 112.0(17) . . ?
N92 C912 H91E 109.2 . . ?
C911 C912 H91E 109.2 . . ?
N92 C912 H91F 109.2 . . ?
C911 C912 H91F 109.2 . . ?
H91E C912 H91F 107.9 . . ?
N91 C913 C914 100.4(16) . . ?
N91 C913 H91G 111.7 . . ?
C914 C913 H91G 111.7 . . ?
N91 C913 H91H 111.7 . . ?
C914 C913 H91H 111.7 . . ?
H91G C913 H91H 109.5 . . ?
O95 C914 C913 109.2(17) . . ?
O95 C914 H91I 109.9 . . ?
C913 C914 H91I 109.8 . . ?
O95 C914 H91J 109.9 . . ?
C913 C914 H91J 109.8 . . ?
H91I C914 H91J 108.3 . . ?
O95 C915 C916 118(2) . . ?
O95 C915 K9 53.5(11) . . ?
C916 C915 K9 85.5(12) . . ?
O95 C915 H91K 107.7 . . ?
C916 C915 H91K 107.7 . . ?
K9 C915 H91K 80.4 . . ?
O95 C915 H91L 107.7 . . ?
C916 C915 H91L 107.7 . . ?
K9 C915 H91L 161.2 . . ?
H91K C915 H91L 107.1 . . ?
C915 C916 O96 104.7(16) . . ?
C915 C916 H91M 110.8 . . ?
O96 C916 H91M 110.8 . . ?
C915 C916 H91N 110.8 . . ?
O96 C916 H91N 110.8 . . ?
H91M C916 H91N 108.9 . . ?
O96 C917 C918 116(2) . . ?
O96 C917 H91O 108.3 . . ?
C918 C917 H91O 108.3 . . ?
O96 C917 H91P 108.3 . . ?
C918 C917 H91P 108.3 . . ?
H91O C917 H91P 107.4 . . ?
C917 C918 N92 103.5(18) . . ?
C917 C918 H91Q 111.1 . . ?
N92 C918 H91Q 111.1 . . ?
C917 C918 H91R 111.1 . . ?
N92 C918 H91R 111.1 . . ?
H91Q C918 H91R 109.0 . . ?
C101 N11 C107 110.6(11) . . ?
C101 N11 C113 108.4(11) . . ?
C107 N11 C113 110.4(11) . . ?
C101 N11 K1 108.2(8) . . ?
C107 N11 K1 110.0(8) . . ?
C113 N11 K1 109.2(8) . . ?
C106 N12 C112 111.3(11) . . ?
C106 N12 C118 110.5(11) . . ?
C112 N12 C118 110.4(11) . . ?
C106 N12 K1 109.7(7) . . ?
C112 N12 K1 108.3(7) . . ?
C118 N12 K1 106.6(7) . . ?
C201 N21 C207 111.1(9) . . ?
C201 N21 C213 109.2(11) . . ?
C207 N21 C213 110.2(10) . . ?
C201 N21 K2 110.6(7) . . ?
C207 N21 K2 107.8(7) . . ?
C213 N21 K2 107.8(7) . . ?
C218 N22 C206 110.8(10) . . ?
C218 N22 C212 113.7(10) . . ?
C206 N22 C212 109.6(12) . . ?
C218 N22 K2 110.6(8) . . ?
C206 N22 K2 105.1(7) . . ?
C212 N22 K2 106.6(7) . . ?
C313 N31 C301 111.4(10) . . ?
C313 N31 C307 110.5(10) . . ?
C301 N31 C307 110.4(10) . . ?
C313 N31 K3 111.7(7) . . ?
C301 N31 K3 105.1(6) . . ?
C307 N31 K3 107.5(7) . . ?
C306 N32 C318 109.4(12) . . ?
C306 N32 C312 110.4(11) . . ?
C318 N32 C312 109.3(12) . . ?
C306 N32 K3 114.6(8) . . ?
C318 N32 K3 105.9(7) . . ?
C312 N32 K3 107.0(7) . . ?
C407 N41 C401 112.4(10) . . ?
C407 N41 C413 108.8(11) . . ?
C401 N41 C413 107.5(9) . . ?
C407 N41 K4 107.9(7) . . ?
C401 N41 K4 108.2(8) . . ?
C413 N41 K4 112.2(7) . . ?
C406 N42 C418 112.2(11) . . ?
C406 N42 C412 110.1(11) . . ?
C418 N42 C412 108.5(11) . . ?
C406 N42 K4 109.9(7) . . ?
C418 N42 K4 107.1(9) . . ?
C412 N42 K4 108.9(7) . . ?
C507 N51 C501 107.9(9) . . ?
C507 N51 C513 110.7(10) . . ?
C501 N51 C513 108.9(9) . . ?
C507 N51 K5 111.3(7) . . ?
C501 N51 K5 110.1(7) . . ?
C513 N51 K5 107.9(6) . . ?
C518 N52 C506 109.6(9) . . ?
C518 N52 C512 111.4(9) . . ?
C506 N52 C512 110.1(10) . . ?
C518 N52 K5 109.2(7) . . ?
C506 N52 K5 108.8(7) . . ?
C512 N52 K5 107.7(6) . . ?
C607 N61 C613 109.6(12) . . ?
C607 N61 C601 110.8(14) . . ?
C613 N61 C601 106.5(11) . . ?
C607 N61 K6 108.8(9) . . ?
C613 N61 K6 111.5(8) . . ?
C601 N61 K6 109.7(9) . . ?
C612 N62 C618 108.5(12) . . ?
C612 N62 C606 113.4(14) . . ?
C618 N62 C606 111.3(11) . . ?
C612 N62 K6 112.5(9) . . ?
C618 N62 K6 110.1(9) . . ?
C606 N62 K6 101.0(8) . . ?
C707 N71 C713 109.6(12) . . ?
C707 N71 C701 109.8(11) . . ?
C713 N71 C701 109.3(10) . . ?
C707 N71 K7 112.5(8) . . ?
C713 N71 K7 110.6(9) . . ?
C701 N71 K7 104.8(8) . . ?
C706 N72 C712 111.3(15) . . ?
C706 N72 C718 110.6(14) . . ?
C712 N72 C718 109.1(14) . . ?
C706 N72 K7 111.7(9) . . ?
C712 N72 K7 106.2(11) . . ?
C718 N72 K7 107.7(9) . . ?
C801 N81 C807 110.3(17) . . ?
C801 N81 C813 110.0(18) . . ?
C807 N81 C813 107.3(16) . . ?
C801 N81 K8 109.5(11) . . ?
C807 N81 K8 110.3(12) . . ?
C813 N81 K8 109.4(11) . . ?
C806 N82 C812 110.4(15) . . ?
C806 N82 C818 106.4(15) . . ?
C812 N82 C818 110(2) . . ?
C806 N82 K8 110.9(10) . . ?
C812 N82 K8 109.8(11) . . ?
C818 N82 K8 109.2(12) . . ?
C913 N91 C907 116.4(16) . . ?
C913 N91 C901 99.3(17) . . ?
C907 N91 C901 110(2) . . ?
C913 N91 K9 110.6(12) . . ?
C907 N91 K9 113.5(11) . . ?
C901 N91 K9 105.3(11) . . ?
C906 N92 C912 108.0(19) . . ?
C906 N92 C918 108.3(18) . . ?
C912 N92 C918 111.5(19) . . ?
C906 N92 K9 108.3(12) . . ?
C912 N92 K9 109.1(12) . . ?
C918 N92 K9 111.5(11) . . ?
C102 O11 C103 112.1(10) . . ?
C102 O11 K1 119.6(7) . . ?
C103 O11 K1 113.3(7) . . ?
C105 O12 C104 111.9(9) . . ?
C105 O12 K1 117.3(7) . . ?
C104 O12 K1 115.3(7) . . ?
C109 O13 C108 109.3(9) . . ?
C109 O13 K1 117.8(7) . . ?
C108 O13 K1 117.5(7) . . ?
C110 O14 C111 107.2(10) . . ?
C110 O14 K1 114.8(7) . . ?
C111 O14 K1 120.0(8) . . ?
C114 O15 C115 115.0(13) . . ?
C114 O15 K1 116.2(9) . . ?
C115 O15 K1 108.1(9) . . ?
C117 O16 C116 117.6(14) . . ?
C117 O16 K1 117.2(7) . . ?
C116 O16 K1 112.4(10) . . ?
C203 O21 C202 112.7(9) . . ?
C203 O21 K2 96.1(6) . . ?
C202 O21 K2 117.8(6) . . ?
C204 O22 C205 111.6(9) . . ?
C204 O22 K2 120.4(7) . . ?
C205 O22 K2 127.0(6) . . ?
C209 O23 C208 112.6(9) . . ?
C209 O23 K2 114.1(6) . . ?
C208 O23 K2 116.8(7) . . ?
C210 O24 C211 111.0(10) . . ?
C210 O24 K2 116.5(6) . . ?
C211 O24 K2 115.4(6) . . ?
C214 O25 C215 117.1(13) . . ?
C214 O25 K2 124.9(8) . . ?
C215 O25 K2 114.7(11) . . ?
C216 O26 C217 111.2(15) . . ?
C216 O26 K2 93.6(10) . . ?
C217 O26 K2 115.5(9) . . ?
C303 O31 C302 106.4(11) . . ?
C303 O31 K3 117.2(8) . . ?
C302 O31 K3 118.3(7) . . ?
C305 O32 C304 108.3(11) . . ?
C305 O32 K3 117.6(9) . . ?
C304 O32 K3 112.8(8) . . ?
C308 O33 C309 111.3(8) . . ?
C308 O33 K3 116.1(6) . . ?
C309 O33 K3 116.5(6) . . ?
C311 O34 C310 111.0(11) . . ?
C311 O34 K3 118.2(7) . . ?
C310 O34 K3 111.5(7) . . ?
C314 O35 C315 112.1(9) . . ?
C314 O35 K3 120.5(7) . . ?
C315 O35 K3 114.5(7) . . ?
C317 O36 C316 109.7(11) . . ?
C317 O36 K3 115.8(9) . . ?
C316 O36 K3 118.4(7) . . ?
C403 O41 C402 109.1(9) . . ?
C403 O41 K4 114.1(7) . . ?
C402 O41 K4 117.4(7) . . ?
C404 O42 C405 112.8(11) . . ?
C404 O42 K4 110.5(8) . . ?
C405 O42 K4 119.2(7) . . ?
C409 O43 C408 110.0(10) . . ?
C409 O43 K4 115.1(8) . . ?
C408 O43 K4 118.6(6) . . ?
C410 O44 C411 111.4(10) . . ?
C410 O44 K4 115.9(8) . . ?
C411 O44 K4 117.7(7) . . ?
C415 O45 C414 110.3(12) . . ?
C415 O45 K4 116.7(8) . . ?
C414 O45 K4 120.3(7) . . ?
C417 O46 C416 112.2(12) . . ?
C417 O46 K4 115.1(9) . . ?
C416 O46 K4 111.5(8) . . ?
C503 O51 C502 112.8(9) . . ?
C503 O51 K5 114.8(6) . . ?
C502 O51 K5 115.3(7) . . ?
C504 O52 C505 108.6(9) . . ?
C504 O52 K5 116.9(7) . . ?
C505 O52 K5 120.9(7) . . ?
C509 O53 C508 111.6(9) . . ?
C509 O53 K5 114.9(7) . . ?
C508 O53 K5 115.8(7) . . ?
C510 O54 C511 111.0(9) . . ?
C510 O54 K5 114.2(7) . . ?
C511 O54 K5 117.8(6) . . ?
C514 O55 C515 110.4(9) . . ?
C514 O55 K5 116.5(6) . . ?
C515 O55 K5 111.1(6) . . ?
C517 O56 C516 111.2(8) . . ?
C517 O56 K5 117.1(6) . . ?
C516 O56 K5 115.5(6) . . ?
C603 O61 C602 102.9(16) . . ?
C603 O61 K6 108.6(10) . . ?
C602 O61 K6 113.6(10) . . ?
C605 O62 C604 113.8(12) . . ?
C605 O62 K6 123.3(8) . . ?
C604 O62 K6 122.8(9) . . ?
C609 O63 C608 120.8(14) . . ?
C609 O63 K6 117.0(10) . . ?
C608 O63 K6 103.7(10) . . ?
C611 O64 C610 125.9(14) . . ?
C611 O64 K6 112.1(9) . . ?
C610 O64 K6 111.3(9) . . ?
C614 O65 C615 111.6(11) . . ?
C614 O65 K6 110.3(7) . . ?
C615 O65 K6 112.7(8) . . ?
C616 O66 C617 113.3(11) . . ?
C616 O66 K6 118.2(8) . . ?
C617 O66 K6 120.6(8) . . ?
C703 O71 C702 111.0(10) . . ?
C703 O71 K7 119.4(7) . . ?
C702 O71 K7 118.6(7) . . ?
C704 O72 C705 113.2(12) . . ?
C704 O72 K7 110.8(7) . . ?
C705 O72 K7 116.2(8) . . ?
C708 O73 C709 109.9(14) . . ?
C708 O73 K7 117.0(9) . . ?
C709 O73 K7 111.9(11) . . ?
C711 O74 C710 113.8(16) . . ?
C711 O74 K7 119.6(11) . . ?
C710 O74 K7 110.4(10) . . ?
C714 O75 C715 109.5(15) . . ?
C714 O75 K7 120.3(9) . . ?
C715 O75 K7 115.1(10) . . ?
C717 O76 C716 109.6(14) . . ?
C717 O76 K7 115.7(9) . . ?
C716 O76 K7 111.6(10) . . ?
C803 O81 C802 113.2(14) . . ?
C803 O81 K8 115.9(10) . . ?
C802 O81 K8 115.4(11) . . ?
C804 O82 C805 111.6(14) . . ?
C804 O82 K8 114.1(9) . . ?
C805 O82 K8 113.8(10) . . ?
C809 O83 C808 106.4(19) . . ?
C809 O83 K8 117.4(12) . . ?
C808 O83 K8 115.2(11) . . ?
C811 O84 C810 116.3(16) . . ?
C811 O84 K8 118.6(11) . . ?
C810 O84 K8 114.0(10) . . ?
C814 O85 C815 114.5(16) . . ?
C814 O85 K8 112.8(11) . . ?
C815 O85 K8 113.5(11) . . ?
C817 O86 C816 110.0(15) . . ?
C817 O86 K8 116.3(12) . . ?
C816 O86 K8 114.4(11) . . ?
C902 O91 C903 112.7(19) . . ?
C902 O91 K9 115.2(16) . . ?
C903 O91 K9 113.3(11) . . ?
C904 O92 C905 119.7(18) . . ?
C904 O92 K9 114.8(12) . . ?
C905 O92 K9 110.6(13) . . ?
C908 O93 C909 113.8(13) . . ?
C908 O93 K9 117.3(11) . . ?
C909 O93 K9 113.3(11) . . ?
C911 O94 C910 114.6(15) . . ?
C911 O94 K9 123.4(12) . . ?
C910 O94 K9 116.5(9) . . ?
C915 O95 C914 124.8(19) . . ?
C915 O95 K9 105.9(13) . . ?
C914 O95 K9 103.7(10) . . ?
C917 O96 C916 122.8(19) . . ?
C917 O96 K9 106.6(14) . . ?
C916 O96 K9 110.1(10) . . ?
C1R N1R K6 147.1(13) . . ?
C1R N1R H1R1 100.0 . . ?
K6 N1R H1R1 100.0 . . ?
C1R N1R H1R2 100.0 . . ?
K6 N1R H1R2 100.0 . . ?
H1R1 N1R H1R2 104.2 . . ?
N1R C1R C2R 120.3(15) . . ?
N1R C1R H1R3 107.2 . . ?
C2R C1R H1R3 107.2 . . ?
N1R C1R H1R4 107.2 . . ?
C2R C1R H1R4 107.2 . . ?
H1R3 C1R H1R4 106.9 . . ?
N2R C2R C1R 116.3(15) . . ?
N2R C2R H2R4 108.2 . . ?
C1R C2R H2R4 108.2 . . ?
N2R C2R H2R5 108.2 . . ?
C1R C2R H2R5 108.2 . . ?
H2R4 C2R H2R5 107.4 . . ?
C2R N2R H2R1 109.5 . . ?
C2R N2R H2R2 109.5 . . ?
H2R1 N2R H2R2 109.5 . . ?
C2R N2R H2R3 109.5 . . ?
H2R1 N2R H2R3 109.5 . . ?
H2R2 N2R H2R3 109.5 . . ?
C1S N1S H1S1 109.5 . . ?
C1S N1S H1S2 109.5 . . ?
H1S1 N1S H1S2 109.5 . . ?
C1S N1S H1S3 109.5 . . ?
H1S1 N1S H1S3 109.5 . . ?
H1S2 N1S H1S3 109.5 . . ?
N1S C1S C2S 107.0(18) . . ?
N1S C1S H1S4 110.3 . . ?
C2S C1S H1S4 110.3 . . ?
N1S C1S H1S5 110.3 . . ?
C2S C1S H1S5 110.3 . . ?
H1S4 C1S H1S5 108.6 . . ?
N2S C2S C1S 103(2) . . ?
N2S C2S H2S4 111.1 . . ?
C1S C2S H2S4 111.1 . . ?
N2S C2S H2S5 111.1 . . ?
C1S C2S H2S5 111.1 . . ?
H2S4 C2S H2S5 109.1 . . ?
C2S N2S H2S1 109.5 . . ?
C2S N2S H2S2 109.5 . . ?
H2S1 N2S H2S2 109.5 . . ?
C2S N2S H2S3 109.5 . . ?
H2S1 N2S H2S3 109.5 . . ?
H2S2 N2S H2S3 109.5 . . ?
C1T N1T H1T1 109.5 . . ?
C1T N1T H1T2 109.5 . . ?
H1T1 N1T H1T2 109.5 . . ?
C1T N1T H1T3 109.5 . . ?
H1T1 N1T H1T3 109.5 . . ?
H1T2 N1T H1T3 109.5 . . ?
N1T C1T C2T 114.8(13) . . ?
N1T C1T H1T4 108.6 . . ?
C2T C1T H1T4 108.6 . . ?
N1T C1T H1T5 108.6 . . ?
C2T C1T H1T5 108.6 . . ?
H1T4 C1T H1T5 107.5 . . ?
N2T C2T C1T 115.8(14) . . ?
N2T C2T H2T4 108.3 . . ?
C1T C2T H2T4 108.3 . . ?
N2T C2T H2T5 108.3 . . ?
C1T C2T H2T5 108.3 . . ?
H2T4 C2T H2T5 107.4 . . ?
C2T N2T H2T1 109.5 . . ?
C2T N2T H2T2 109.5 . . ?
H2T1 N2T H2T2 109.5 . . ?
C2T N2T H2T3 109.5 . . ?
H2T1 N2T H2T3 109.5 . . ?
H2T2 N2T H2T3 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
K1 O16 2.712(10) . ?
K1 O13 2.785(9) . ?
K1 O12 2.787(8) . ?
K1 O11 2.794(8) . ?
K1 O14 2.816(9) . ?
K1 O15 2.833(10) . ?
K1 N12 2.957(10) . ?
K1 N11 2.976(11) . ?
K1 C116 3.51(2) . ?
K2 O25 2.668(12) . ?
K2 O22 2.691(8) . ?
K2 O24 2.735(8) . ?
K2 O23 2.753(7) . ?
K2 O21 2.896(8) . ?
K2 O26 2.936(9) . ?
K2 N21 2.939(10) . ?
K2 N22 2.997(10) . ?
K2 C216 3.252(17) . ?
K2 C203 3.365(11) . ?
K3 O31 2.735(8) . ?
K3 O33 2.782(8) . ?
K3 O36 2.794(9) . ?
K3 O34 2.845(8) . ?
K3 O35 2.888(9) . ?
K3 O32 2.890(10) . ?
K3 N32 2.923(10) . ?
K3 N31 2.986(9) . ?
K4 O41 2.790(8) . ?
K4 O43 2.793(8) . ?
K4 O42 2.813(9) . ?
K4 O44 2.830(8) . ?
K4 O46 2.842(9) . ?
K4 O45 2.869(9) . ?
K4 N42 2.972(10) . ?
K4 N41 3.004(10) . ?
K5 O56 2.819(7) . ?
K5 O53 2.833(8) . ?
K5 O52 2.837(9) . ?
K5 O54 2.850(8) . ?
K5 O55 2.853(8) . ?
K5 O51 2.854(7) . ?
K5 N51 2.968(10) . ?
K5 N52 3.026(9) . ?
K6 O62 2.746(10) . ?
K6 O66 2.757(9) . ?
K6 O63 2.778(10) . ?
K6 O65 2.840(9) . ?
K6 O64 2.876(10) . ?
K6 O61 2.910(10) . ?
K6 N62 2.928(12) . ?
K6 N61 2.991(12) . ?
K6 N1R 3.105(15) . ?
K6 C608 3.381(19) . ?
K6 C606 3.523(16) . ?
K7 O71 2.705(8) . ?
K7 O74 2.755(11) . ?
K7 O75 2.768(10) . ?
K7 O76 2.845(12) . ?
K7 O72 2.874(9) . ?
K7 O73 2.889(12) . ?
K7 N71 2.931(12) . ?
K7 N72 2.986(13) . ?
K7 C710 3.512(19) . ?
K8 O83 2.796(11) . ?
K8 O85 2.801(11) . ?
K8 O86 2.821(12) . ?
K8 O84 2.840(12) . ?
K8 O81 2.858(12) . ?
K8 O82 2.892(10) . ?
K8 N82 2.978(13) . ?
K8 N81 2.985(15) . ?
K9 O92 2.770(15) . ?
K9 O94 2.795(11) . ?
K9 O91 2.832(14) . ?
K9 O93 2.857(12) . ?
K9 O95 2.907(14) . ?
K9 O96 2.918(14) . ?
K9 N91 2.988(16) . ?
K9 N92 2.991(16) . ?
K9 C915 3.48(2) . ?
Pb1 Pb4 3.0203(7) . ?
Pb1 Pb5 3.0361(8) . ?
Pb1 Pb3 3.1041(7) . ?
Pb1 Pb2 3.1122(7) . ?
Pb2 Pb9 3.0907(7) . ?
Pb2 Pb6 3.1086(6) . ?
Pb2 Pb3 3.3126(7) . ?
Pb2 Pb5 3.3757(7) . ?
Pb3 Pb7 3.0846(7) . ?
Pb3 Pb6 3.1034(7) . ?
Pb3 Pb4 3.3250(7) . ?
Pb4 Pb8 3.0527(8) . ?
Pb4 Pb7 3.1189(6) . ?
Pb4 Pb5 3.3911(8) . ?
Pb5 Pb9 3.0529(7) . ?
Pb5 Pb8 3.0722(6) . ?
Pb6 Cd1 3.1128(10) . ?
Pb6 Pb7 3.1849(6) . ?
Pb6 Pb9 3.2222(7) . ?
Pb7 Cd1 3.0735(11) . ?
Pb7 Pb8 3.2591(7) . ?
Pb8 Cd1 3.0115(9) . ?
Pb8 Pb9 3.2769(6) . ?
Pb9 Cd1 2.9959(9) . ?
Cd1 Cd11 2.6974(13) . ?
Cd11 Pb18 3.0248(9) . ?
Cd11 Pb17 3.0384(9) . ?
Cd11 Pb19 3.0506(11) . ?
Cd11 Pb16 3.0834(10) . ?
Pb11 Pb14 3.0587(8) . ?
Pb11 Pb13 3.0663(7) . ?
Pb11 Pb12 3.0700(7) . ?
Pb11 Pb15 3.0802(7) . ?
Pb12 Pb19 3.0817(8) . ?
Pb12 Pb16 3.1344(7) . ?
Pb12 Pb15 3.3175(7) . ?
Pb12 Pb13 3.3481(8) . ?
Pb13 Pb17 3.0561(7) . ?
Pb13 Pb16 3.0954(6) . ?
Pb13 Pb14 3.3756(7) . ?
Pb14 Pb18 3.0496(6) . ?
Pb14 Pb17 3.1022(6) . ?
Pb14 Pb15 3.3570(7) . ?
Pb15 Pb18 3.0783(8) . ?
Pb15 Pb19 3.0943(6) . ?
Pb16 Pb19 3.2009(6) . ?
Pb16 Pb17 3.2168(7) . ?
Pb17 Pb18 3.2637(6) . ?
Pb18 Pb19 3.2348(7) . ?
Pb21 Pb25 3.0374(8) . ?
Pb21 Pb24 3.0609(7) . ?
Pb21 Pb22 3.0648(7) . ?
Pb21 Pb23 3.0790(7) . ?
Pb22 Pb26 3.0885(6) . ?
Pb22 Pb29 3.0989(7) . ?
Pb22 Pb23 3.3814(8) . ?
Pb22 Pb25 3.3978(7) . ?
Pb23 Pb26 3.0820(7) . ?
Pb23 Pb27 3.0899(7) . ?
Pb23 Pb24 3.3431(7) . ?
Pb24 Pb28 3.0723(7) . ?
Pb24 Pb27 3.0995(6) . ?
Pb24 Pb25 3.4262(7) . ?
Pb25 Pb29 3.0686(6) . ?
Pb25 Pb28 3.0737(6) . ?
Pb26 Cd21 3.1017(11) . ?
Pb26 Pb27 3.1928(7) . ?
Pb26 Pb29 3.2434(7) . ?
Pb27 Cd21 3.0720(11) . ?
Pb27 Pb28 3.2105(7) . ?
Pb28 Cd21 3.0429(9) . ?
Pb28 Pb29 3.2179(6) . ?
Pb29 Cd21 3.0465(9) . ?
Cd21 Cd21 2.7147(17) 3_565 ?
C101 N11 1.467(16) . ?
C101 C102 1.504(17) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 O11 1.434(14) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 O11 1.443(15) . ?
C103 C104 1.482(17) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 O12 1.409(13) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 O12 1.397(14) . ?
C105 C106 1.504(18) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 N12 1.451(15) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 N11 1.476(16) . ?
C107 C108 1.493(17) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 O13 1.422(13) . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 O13 1.420(14) . ?
C109 C110 1.550(17) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 O14 1.390(15) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 O14 1.457(13) . ?
C111 C112 1.542(18) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 N12 1.470(16) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 N11 1.507(17) . ?
C113 C114 1.56(2) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 O15 1.342(16) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.29(3) . ?
C115 O15 1.457(18) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 O16 1.43(2) . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 O16 1.389(14) . ?
C117 C118 1.482(18) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 N12 1.488(15) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C201 N21 1.479(15) . ?
C201 C202 1.546(17) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 O21 1.444(13) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 O21 1.434(12) . ?
C203 C204 1.514(17) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 O22 1.403(13) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 O22 1.433(14) . ?
C205 C206 1.500(17) . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C206 N22 1.481(16) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 N21 1.485(15) . ?
C207 C208 1.499(16) . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C208 O23 1.421(13) . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 O23 1.398(13) . ?
C209 C210 1.495(16) . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C210 O24 1.393(12) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 O24 1.440(14) . ?
C211 C212 1.454(16) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 N22 1.492(15) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 N21 1.491(15) . ?
C213 C214 1.498(18) . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 O25 1.397(16) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 O25 1.484(16) . ?
C215 C216 1.56(2) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 O26 1.226(18) . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 C218 1.41(2) . ?
C217 O26 1.491(18) . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C218 N22 1.468(15) . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
C301 N31 1.457(13) . ?
C301 C302 1.505(17) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 O31 1.471(14) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.43(2) . ?
C303 O31 1.436(17) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 O32 1.439(15) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 O32 1.437(16) . ?
C305 C306 1.500(18) . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C306 N32 1.441(17) . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 N31 1.498(14) . ?
C307 C308 1.513(15) . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C308 O33 1.439(14) . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C309 O33 1.453(13) . ?
C309 C310 1.467(18) . ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C310 O34 1.435(15) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 O34 1.397(14) . ?
C311 C312 1.516(19) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C312 N32 1.470(14) . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 N31 1.452(15) . ?
C313 C314 1.518(16) . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C314 O35 1.413(13) . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C315 O35 1.432(14) . ?
C315 C316 1.479(17) . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C316 O36 1.432(16) . ?
C316 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C317 O36 1.405(14) . ?
C317 C318 1.53(2) . ?
C317 H31O 0.9900 . ?
C317 H31P 0.9900 . ?
C318 N32 1.466(18) . ?
C318 H31Q 0.9900 . ?
C318 H31R 0.9900 . ?
C401 N41 1.479(16) . ?
C401 C402 1.498(18) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 O41 1.434(14) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 O41 1.404(15) . ?
C403 C404 1.491(18) . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C404 O42 1.432(15) . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C405 O42 1.460(14) . ?
C405 C406 1.469(18) . ?
C405 H40I 0.9900 . ?
C405 H40J 0.9900 . ?
C406 N42 1.457(16) . ?
C406 H40K 0.9900 . ?
C406 H40L 0.9900 . ?
C407 N41 1.443(14) . ?
C407 C408 1.528(16) . ?
C407 H40M 0.9900 . ?
C407 H40N 0.9900 . ?
C408 O43 1.429(13) . ?
C408 H40O 0.9900 . ?
C408 H40P 0.9900 . ?
C409 O43 1.381(15) . ?
C409 C410 1.478(19) . ?
C409 H40Q 0.9900 . ?
C409 H40R 0.9900 . ?
C410 O44 1.413(15) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 C412 1.440(19) . ?
C411 O44 1.464(15) . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C412 N42 1.491(15) . ?
C412 H41E 0.9900 . ?
C412 H41F 0.9900 . ?
C413 N41 1.490(15) . ?
C413 C414 1.525(18) . ?
C413 H41G 0.9900 . ?
C413 H41H 0.9900 . ?
C414 O45 1.445(16) . ?
C414 H41I 0.9900 . ?
C414 H41J 0.9900 . ?
C415 O45 1.429(16) . ?
C415 C416 1.46(2) . ?
C415 H41K 0.9900 . ?
C415 H41L 0.9900 . ?
C416 O46 1.461(16) . ?
C416 H41M 0.9900 . ?
C416 H41N 0.9900 . ?
C417 O46 1.433(17) . ?
C417 C418 1.46(2) . ?
C417 H41O 0.9900 . ?
C417 H41P 0.9900 . ?
C418 N42 1.468(18) . ?
C418 H41Q 0.9900 . ?
C418 H41R 0.9900 . ?
C501 N51 1.464(13) . ?
C501 C502 1.506(17) . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C502 O51 1.454(15) . ?
C502 H50C 0.9900 . ?
C502 H50D 0.9900 . ?
C503 O51 1.405(14) . ?
C503 C504 1.486(17) . ?
C503 H50E 0.9900 . ?
C503 H50F 0.9900 . ?
C504 O52 1.437(13) . ?
C504 H50G 0.9900 . ?
C504 H50H 0.9900 . ?
C505 O52 1.437(13) . ?
C505 C506 1.516(15) . ?
C505 H50I 0.9900 . ?
C505 H50J 0.9900 . ?
C506 N52 1.481(14) . ?
C506 H50K 0.9900 . ?
C506 H50L 0.9900 . ?
C507 N51 1.438(15) . ?
C507 C508 1.521(17) . ?
C507 H50M 0.9900 . ?
C507 H50N 0.9900 . ?
C508 O53 1.430(13) . ?
C508 H50O 0.9900 . ?
C508 H50P 0.9900 . ?
C509 O53 1.426(14) . ?
C509 C510 1.485(17) . ?
C509 H50Q 0.9900 . ?
C509 H50R 0.9900 . ?
C510 O54 1.399(14) . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C511 O54 1.428(13) . ?
C511 C512 1.517(17) . ?
C511 H51C 0.9900 . ?
C511 H51D 0.9900 . ?
C512 N52 1.488(14) . ?
C512 H51E 0.9900 . ?
C512 H51F 0.9900 . ?
C513 N51 1.469(14) . ?
C513 C514 1.536(15) . ?
C513 H51G 0.9900 . ?
C513 H51H 0.9900 . ?
C514 O55 1.421(14) . ?
C514 H51I 0.9900 . ?
C514 H51J 0.9900 . ?
C515 O55 1.431(12) . ?
C515 C516 1.441(16) . ?
C515 H51K 0.9900 . ?
C515 H51L 0.9900 . ?
C516 O56 1.461(13) . ?
C516 H51M 0.9900 . ?
C516 H51N 0.9900 . ?
C517 O56 1.447(14) . ?
C517 C518 1.482(15) . ?
C517 H51O 0.9900 . ?
C517 H51P 0.9900 . ?
C518 N52 1.467(13) . ?
C518 H51Q 0.9900 . ?
C518 H51R 0.9900 . ?
C601 C602 1.45(2) . ?
C601 N61 1.596(19) . ?
C601 H60A 0.9900 . ?
C601 H60B 0.9900 . ?
C602 O61 1.43(2) . ?
C602 H60C 0.9900 . ?
C602 H60D 0.9900 . ?
C603 C604 1.38(2) . ?
C603 O61 1.39(2) . ?
C603 H60E 0.9900 . ?
C603 H60F 0.9900 . ?
C604 O62 1.425(14) . ?
C604 H60G 0.9900 . ?
C604 H60H 0.9900 . ?
C605 O62 1.423(17) . ?
C605 C606 1.47(2) . ?
C605 H60I 0.9900 . ?
C605 H60J 0.9900 . ?
C606 N62 1.481(18) . ?
C606 H60K 0.9900 . ?
C606 H60L 0.9900 . ?
C607 N61 1.434(18) . ?
C607 C608 1.47(2) . ?
C607 H60M 0.9900 . ?
C607 H60N 0.9900 . ?
C608 O63 1.38(2) . ?
C608 H60O 0.9900 . ?
C608 H60P 0.9900 . ?
C609 O63 1.328(16) . ?
C609 C610 1.41(2) . ?
C609 H60Q 0.9900 . ?
C609 H60R 0.9900 . ?
C610 O64 1.346(18) . ?
C610 H61A 0.9900 . ?
C610 H61B 0.9900 . ?
C611 O64 1.315(19) . ?
C611 C612 1.37(2) . ?
C611 H61C 0.9900 . ?
C611 H61D 0.9900 . ?
C612 N62 1.457(17) . ?
C612 H61E 0.9900 . ?
C612 H61F 0.9900 . ?
C613 N61 1.450(16) . ?
C613 C614 1.524(18) . ?
C613 H61G 0.9900 . ?
C613 H61H 0.9900 . ?
C614 O65 1.384(15) . ?
C614 H61I 0.9900 . ?
C614 H61J 0.9900 . ?
C615 O65 1.404(14) . ?
C615 C616 1.500(19) . ?
C615 H61K 0.9900 . ?
C615 H61L 0.9900 . ?
C616 O66 1.421(16) . ?
C616 H61M 0.9900 . ?
C616 H61N 0.9900 . ?
C617 O66 1.422(17) . ?
C617 C618 1.491(19) . ?
C617 H61O 0.9900 . ?
C617 H61P 0.9900 . ?
C618 N62 1.462(17) . ?
C618 H61Q 0.9900 . ?
C618 H61R 0.9900 . ?
C701 N71 1.479(15) . ?
C701 C702 1.520(16) . ?
C701 H70A 0.9900 . ?
C701 H70B 0.9900 . ?
C702 O71 1.442(14) . ?
C702 H70C 0.9900 . ?
C702 H70D 0.9900 . ?
C703 O71 1.401(13) . ?
C703 C704 1.432(17) . ?
C703 H70E 0.9900 . ?
C703 H70F 0.9900 . ?
C704 O72 1.402(15) . ?
C704 H70G 0.9900 . ?
C704 H70H 0.9900 . ?
C705 O72 1.403(16) . ?
C705 C706 1.53(2) . ?
C705 H70I 0.9900 . ?
C705 H70J 0.9900 . ?
C706 N72 1.423(19) . ?
C706 H70K 0.9900 . ?
C706 H70L 0.9900 . ?
C707 N71 1.419(17) . ?
C707 C708 1.55(2) . ?
C707 H70M 0.9900 . ?
C707 H70N 0.9900 . ?
C708 O73 1.352(17) . ?
C708 H70O 0.9900 . ?
C708 H70P 0.9900 . ?
C709 C710 1.36(2) . ?
C709 O73 1.424(17) . ?
C709 H70Q 0.9900 . ?
C709 H70R 0.9900 . ?
C710 O74 1.42(2) . ?
C710 H71A 0.9900 . ?
C710 H71B 0.9900 . ?
C711 O74 1.41(2) . ?
C711 C712 1.44(2) . ?
C711 H71C 0.9900 . ?
C711 H71D 0.9900 . ?
C712 N72 1.47(2) . ?
C712 H71E 0.9900 . ?
C712 H71F 0.9900 . ?
C713 N71 1.457(16) . ?
C713 C714 1.49(2) . ?
C713 H71G 0.9900 . ?
C713 H71H 0.9900 . ?
C714 O75 1.390(17) . ?
C714 H71I 0.9900 . ?
C714 H71J 0.9900 . ?
C715 C716 1.34(2) . ?
C715 O75 1.44(2) . ?
C715 H71K 0.9900 . ?
C715 H71L 0.9900 . ?
C716 O76 1.471(18) . ?
C716 H71M 0.9900 . ?
C716 H71N 0.9900 . ?
C717 O76 1.404(18) . ?
C717 C718 1.45(2) . ?
C717 H71O 0.9900 . ?
C717 H71P 0.9900 . ?
C718 N72 1.534(18) . ?
C718 H71Q 0.9900 . ?
C718 H71R 0.9900 . ?
C801 N81 1.43(2) . ?
C801 C802 1.55(2) . ?
C801 H80A 0.9900 . ?
C801 H80B 0.9900 . ?
C802 O81 1.382(19) . ?
C802 H80C 0.9900 . ?
C802 H80D 0.9900 . ?
C803 O81 1.378(17) . ?
C803 C804 1.48(2) . ?
C803 H80E 0.9900 . ?
C803 H80F 0.9900 . ?
C804 O82 1.365(18) . ?
C804 H80G 0.9900 . ?
C804 H80H 0.9900 . ?
C805 O82 1.424(17) . ?
C805 C806 1.51(2) . ?
C805 H80I 0.9900 . ?
C805 H80J 0.9900 . ?
C806 N82 1.456(18) . ?
C806 H80K 0.9900 . ?
C806 H80L 0.9900 . ?
C807 N81 1.47(2) . ?
C807 C808 1.55(3) . ?
C807 H80M 0.9900 . ?
C807 H80N 0.9900 . ?
C808 O83 1.49(2) . ?
C808 H80O 0.9900 . ?
C808 H80P 0.9900 . ?
C809 O83 1.39(3) . ?
C809 C810 1.51(3) . ?
C809 H80Q 0.9900 . ?
C809 H80R 0.9900 . ?
C810 O84 1.412(18) . ?
C810 H81A 0.9900 . ?
C810 H81B 0.9900 . ?
C811 O84 1.31(2) . ?
C811 C812 1.47(2) . ?
C811 H81C 0.9900 . ?
C811 H81D 0.9900 . ?
C812 N82 1.53(2) . ?
C812 H81E 0.9900 . ?
C812 H81F 0.9900 . ?
C813 N81 1.50(2) . ?
C813 C814 1.51(3) . ?
C813 H81G 0.9900 . ?
C813 H81H 0.9900 . ?
C814 O85 1.45(2) . ?
C814 H81I 0.9900 . ?
C814 H81J 0.9900 . ?
C815 C816 1.44(2) . ?
C815 O85 1.455(19) . ?
C815 H81K 0.9900 . ?
C815 H81L 0.9900 . ?
C816 O86 1.46(2) . ?
C816 H81M 0.9900 . ?
C816 H81N 0.9900 . ?
C817 O86 1.41(2) . ?
C817 C818 1.49(3) . ?
C817 H81O 0.9900 . ?
C817 H81P 0.9900 . ?
C818 N82 1.54(2) . ?
C818 H81Q 0.9900 . ?
C818 H81R 0.9900 . ?
C901 C902 1.45(3) . ?
C901 N91 1.63(3) . ?
C901 H90A 0.9900 . ?
C901 H90B 0.9900 . ?
C902 O91 1.34(2) . ?
C902 H90C 0.9900 . ?
C902 H90D 0.9900 . ?
C903 C904 1.41(2) . ?
C903 O91 1.50(2) . ?
C903 H90E 0.9900 . ?
C903 H90F 0.9900 . ?
C904 O92 1.361(18) . ?
C904 H90G 0.9900 . ?
C904 H90H 0.9900 . ?
C905 O92 1.45(2) . ?
C905 C906 1.555(16) . ?
C905 H90I 0.9900 . ?
C905 H90J 0.9900 . ?
C906 N92 1.39(2) . ?
C906 H90K 0.9900 . ?
C906 H90L 0.9900 . ?
C907 N91 1.44(2) . ?
C907 C908 1.47(2) . ?
C907 H90M 0.9900 . ?
C907 H90N 0.9900 . ?
C908 O93 1.34(2) . ?
C908 H90O 0.9900 . ?
C908 H90P 0.9900 . ?
C909 O93 1.422(17) . ?
C909 C910 1.52(2) . ?
C909 H90Q 0.9900 . ?
C909 H90R 0.9900 . ?
C910 O94 1.374(18) . ?
C910 H91A 0.9900 . ?
C910 H91B 0.9900 . ?
C911 O94 1.37(2) . ?
C911 C912 1.56(3) . ?
C911 H91C 0.9900 . ?
C911 H91D 0.9900 . ?
C912 N92 1.48(2) . ?
C912 H91E 0.9900 . ?
C912 H91F 0.9900 . ?
C913 N91 1.397(14) . ?
C913 C914 1.516(16) . ?
C913 H91G 0.9900 . ?
C913 H91H 0.9900 . ?
C914 O95 1.45(2) . ?
C914 H91I 0.9900 . ?
C914 H91J 0.9900 . ?
C915 O95 1.271(18) . ?
C915 C916 1.40(2) . ?
C915 H91K 0.9900 . ?
C915 H91L 0.9900 . ?
C916 O96 1.404(18) . ?
C916 H91M 0.9900 . ?
C916 H91N 0.9900 . ?
C917 O96 1.34(2) . ?
C917 C918 1.45(3) . ?
C917 H91O 0.9900 . ?
C917 H91P 0.9900 . ?
C918 N92 1.52(2) . ?
C918 H91Q 0.9900 . ?
C918 H91R 0.9900 . ?
N1R C1R 1.383(17) . ?
N1R H1R1 0.9200 . ?
N1R H1R2 0.9200 . ?
C1R C2R 1.43(2) . ?
C1R H1R3 0.9900 . ?
C1R H1R4 0.9900 . ?
C2R N2R 1.424(16) . ?
C2R H2R4 0.9900 . ?
C2R H2R5 0.9900 . ?
N2R H2R1 0.9100 . ?
N2R H2R2 0.9100 . ?
N2R H2R3 0.9100 . ?
N1S C1S 1.37(2) . ?
N1S H1S1 0.9100 . ?
N1S H1S2 0.9100 . ?
N1S H1S3 0.9100 . ?
C1S C2S 1.63(3) . ?
C1S H1S4 0.9900 . ?
C1S H1S5 0.9900 . ?
C2S N2S 1.51(2) . ?
C2S H2S4 0.9900 . ?
C2S H2S5 0.9900 . ?
N2S H2S1 0.9100 . ?
N2S H2S2 0.9100 . ?
N2S H2S3 0.9100 . ?
N1T C1T 1.488(19) . ?
N1T H1T1 0.9100 . ?
N1T H1T2 0.9100 . ?
N1T H1T3 0.9100 . ?
C1T C2T 1.49(2) . ?
C1T H1T4 0.9900 . ?
C1T H1T5 0.9900 . ?
C2T N2T 1.386(17) . ?
C2T H2T4 0.9900 . ?
C2T H2T5 0.9900 . ?
N2T H2T1 0.9100 . ?
N2T H2T2 0.9100 . ?
N2T H2T3 0.9100 . ?
