#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:49:08 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/34/7243490.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_7243490
loop_
_publ_author_name
'Mazzeo, Paolo P.'
'Balestri, Davide'
'Bacchi, Alessia'
'Pelagatti, Paolo'
_publ_section_title
;
 Stabilization of liquid active guests via nanoconfinement into a flexible
 microporous metal--organic framework
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7262
_journal_page_last               7269
_journal_paper_doi               10.1039/D1CE00899D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C130.35 H132.3 N8.95 O22.3 Zn3'
_chemical_formula_weight         2377.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-08 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.896(3)
_cell_angle_beta                 102.406(8)
_cell_angle_gamma                89.986(14)
_cell_formula_units_Z            4
_cell_length_a                   21.473(5)
_cell_length_b                   21.5530(9)
_cell_length_c                   26.886(2)
_cell_measurement_reflns_used    7123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.853
_cell_measurement_theta_min      3.321
_cell_volume                     12106(3)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010) - CCP4 (Evans, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            375048
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.818
_diffrn_reflns_theta_min         0.767
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_exptl_absorpt_coefficient_mu    0.638
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             4982
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3874
_refine_ls_number_reflns         59226
_refine_ls_number_restraints     1950
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0619P)²+20.3849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1462
_reflns_Friedel_coverage         0.000
_reflns_number_gt                53253
_reflns_number_total             59226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00899d2.cif
_cod_data_source_block           pum168@carvacrol
_cod_depositor_comments
'Adding full bibliography for 7243489--7243491.cif.'
_cod_original_formula_sum        'C130.35 H132.30 N8.95 O22.30 Zn3'
_cod_database_code               7243490
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.46609(2) -0.31165(2) -0.17146(2) 0.01030(5) Uani 1 1 d . . . . .
Zn4 Zn -0.03657(2) 0.18890(2) -0.16944(2) 0.01121(5) Uani 1 1 d . . . . .
Zn3 Zn -0.06335(2) 0.17551(2) -0.28199(2) 0.01068(5) Uani 1 1 d . . . . .
Zn1 Zn 0.43461(2) -0.32284(2) -0.28404(2) 0.01035(5) Uani 1 1 d . . . . .
Zn5 Zn 0.26530(2) 0.25772(2) 0.06037(2) 0.01078(5) Uani 1 1 d . . . . .
Zn6 Zn 0.23667(2) 0.24360(2) -0.05222(2) 0.01043(5) Uani 1 1 d . . . . .
O32 O -0.00263(7) -0.74812(7) -0.25972(6) 0.0224(3) Uani 1 1 d . . . . .
O45 O -0.46607(7) -0.25099(7) -0.17885(5) 0.0201(3) Uani 1 1 d . . . . .
O22 O 0.39342(7) -0.37561(7) -0.18802(6) 0.0226(3) Uani 1 1 d . . . . .
O42 O 0.02544(7) -0.74296(7) -0.17467(6) 0.0227(3) Uani 1 1 d . . . . .
O1B O 0.41467(8) 0.41161(8) 0.49097(6) 0.0256(3) Uani 1 1 d . . . . .
O110 O 0.33017(7) 0.32128(7) 0.04989(6) 0.0214(3) Uani 1 1 d . . . . .
O17 O 0.33794(8) 0.32740(7) 0.32440(5) 0.0229(3) Uani 1 1 d . . . . .
O35 O -0.49617(8) -0.25536(8) -0.26380(6) 0.0250(3) Uani 1 1 d . . . . .
O46 O -0.47394(7) 0.61643(7) -0.18230(6) 0.0217(3) Uani 1 1 d . . . . .
O25 O -0.10066(8) 0.11774(8) -0.18535(6) 0.0288(4) Uani 1 1 d . . . . .
O15 O -0.12188(8) 0.10757(8) -0.27075(6) 0.0272(3) Uani 1 1 d . . . . .
O33 O 0.01345(8) 0.12188(8) -0.25614(6) 0.0264(3) Uani 1 1 d . . . . .
O28 O 0.16951(8) 0.18573(8) -0.03950(6) 0.0273(4) Uani 1 1 d . . . . .
O12 O 0.36973(8) -0.38711(8) -0.27360(6) 0.0275(3) Uani 1 1 d . . . . .
O1A O 0.34208(8) 0.43396(9) 0.39132(6) 0.0270(3) Uani 1 1 d . . . . .
O23 O 0.39967(8) -0.24551(7) -0.19353(6) 0.0248(3) Uani 1 1 d . . . . .
O18 O 0.19710(9) 0.18916(9) 0.04530(6) 0.0324(4) Uani 1 1 d . . . . .
O27 O 0.15713(8) 0.18973(9) 0.68376(6) 0.0291(4) Uani 1 1 d . . . . .
O43 O 0.03250(8) 0.12321(8) -0.17144(6) 0.0258(3) Uani 1 1 d . . . . .
O19 O 0.33011(9) 0.18921(8) 0.05400(6) 0.0297(4) Uani 1 1 d . . . . .
O36 O -0.49698(8) 0.61256(8) -0.26749(6) 0.0271(3) Uani 1 1 d . . . . .
N11 N 0.43621(5) -0.32577(6) -0.35936(3) 0.0154(3) Uani 1 1 d G . . . .
C11 C 0.38087(4) -0.31684(8) -0.39557(5) 0.0273(5) Uani 1 1 d G . . . .
H11 H 0.3406 -0.3171 -0.3862 0.033 Uiso 1 1 calc R U . . .
C21 C 0.38438(6) -0.30751(9) -0.44542(4) 0.0367(6) Uani 1 1 d G . . . .
H21 H 0.3466 -0.3014 -0.4702 0.044 Uiso 1 1 calc R U . . .
C31 C 0.44325(7) -0.30712(8) -0.45907(4) 0.0284(5) Uani 1 1 d G . . . .
C41 C 0.49860(5) -0.31605(7) -0.42286(5) 0.0233(4) Uani 1 1 d G . . . .
H41 H 0.5388 -0.3158 -0.4322 0.028 Uiso 1 1 calc R U . . .
C51 C 0.49508(5) -0.32538(7) -0.37300(4) 0.0200(4) Uani 1 1 d G . . . .
H51 H 0.5329 -0.3315 -0.3483 0.024 Uiso 1 1 calc R U . . .
O1S1 O 0.33938(9) 0.35086(8) 0.73397(6) 0.0305(4) Uani 1 1 d . . . A 1
O111 O 0.19598(8) 0.31909(8) 0.03425(6) 0.0273(3) Uani 1 1 d . . . . .
O16 O -0.13421(8) 0.23721(8) -0.28319(7) 0.0275(3) Uani 1 1 d D . . . .
N41 N 0.47530(8) -0.29963(8) -1.09435(6) 0.0152(3) Uani 1 1 d . . . . .
O26 O -0.11261(8) 0.24472(8) -0.19772(7) 0.0290(4) Uani 1 1 d D . . . .
N47 N 0.23013(8) 0.23153(7) 0.87120(6) 0.0134(3) Uani 1 1 d . . . . .
O13 O 0.36858(8) -0.25689(8) -0.27879(6) 0.0284(3) Uani 1 1 d . . . . .
O29 O 0.30163(9) 0.17778(9) -0.03038(6) 0.0352(4) Uani 1 1 d . . . . .
N44 N -0.03026(8) 0.20192(8) -1.09269(6) 0.0175(3) Uani 1 1 d . U . . .
O211 O 0.17511(11) 0.31538(9) -0.05012(6) 0.0427(5) Uani 1 1 d . . . . .
O1S4 O -0.22273(10) 0.34125(11) -0.61019(7) 0.0430(5) Uani 1 1 d . . . . .
O1H O 0.11679(9) 0.34433(9) -0.84573(8) 0.0407(5) Uani 1 1 d . . . . .
H1H H 0.0896 0.3223 -0.8671 0.061 Uiso 1 1 calc R U . . .
N37 N 0.23781(9) 0.25999(9) 0.68685(6) 0.0221(4) Uani 1 1 d . . . . .
H37 H 0.2664 0.2844 0.7079 0.026 Uiso 1 1 calc R U . . .
O210 O 0.30834(11) 0.30805(10) -0.03476(7) 0.0470(6) Uani 1 1 d . . . B 1
O21 O 0.53599(11) -0.22254(10) -0.91206(7) 0.0468(6) Uani 1 1 d . . . . .
N27 N 0.25709(9) 0.25734(9) 0.32122(6) 0.0223(4) Uani 1 1 d . . . . .
H27 H 0.2307 0.2304 0.3006 0.027 Uiso 1 1 calc R U . . .
O1S5 O -0.15059(16) 0.10947(16) -0.95187(17) 0.0346(7) Uani 0.8 1 d . U P C 1
O1S3 O 0.3772(3) -0.4091(2) -0.9475(2) 0.0347(9) Uani 0.75 1 d D . P D 1
O1G O -0.23170(10) 0.29380(10) -0.52238(7) 0.0432(5) Uani 1 1 d D U . E 1
H1G H -0.2237 0.3074 -0.5488 0.065 Uiso 1 1 calc R U . E 1
N21 N 0.48608(10) -0.31792(10) -0.53585(7) 0.0272(4) Uani 1 1 d . . . . .
H21A H 0.5129 -0.3438 -0.5192 0.033 Uiso 0.7 1 calc R U P F 1
H21B H 0.5193 -0.3337 -0.5162 0.033 Uiso 0.3 1 calc R U P G 3
N1S1 N 0.41263(10) 0.42816(9) 0.76789(8) 0.0289(4) Uani 1 1 d . . . A 1
C227 C 0.27475(9) 0.25684(10) 0.85006(7) 0.0177(4) Uani 1 1 d . . . . .
H227 H 0.3119 0.2756 0.8719 0.021 Uiso 1 1 calc R U . . .
O14 O 0.04853(10) 0.18611(15) -0.50365(7) 0.0584(7) Uani 1 1 d . U . H 1
N31 N 0.47562(10) -0.30601(10) -0.90537(7) 0.0291(4) Uani 1 1 d . . . . .
H31A H 0.4496 -0.3352 -0.9234 0.035 Uiso 0.7 1 calc R U P I 2
H31 H 0.4566 -0.3402 -0.9219 0.035 Uiso 0.3 1 calc R U P J 1
N34 N -0.04878(10) 0.20012(10) -0.90747(7) 0.0287(4) Uani 1 1 d . U . . .
H34 H -0.0795 0.1767 -0.9272 0.034 Uiso 1 1 calc R U . . .
O1E O 0.46285(12) -0.12742(14) -0.87661(11) 0.0628(7) Uani 1 1 d D . . . .
O24 O 0.03836(13) 0.25909(12) -0.90761(7) 0.0598(8) Uani 1 1 d . U . K 1
C217 C 0.26822(10) 0.25645(10) 0.79760(7) 0.0202(4) Uani 1 1 d . . . . .
H217 H 0.3003 0.2746 0.7838 0.024 Uiso 1 1 calc R U . . .
C122 C 0.12287(6) -0.65626(6) -0.17434(4) 0.0168(4) Uani 1 1 d G . . . .
H122 H 0.1210 -0.6723 -0.1428 0.020 Uiso 1 1 calc R U . . .
C112 C 0.07814(6) -0.67581(6) -0.21845(5) 0.0163(3) Uani 1 1 d G . . . .
C102 C 0.08086(6) -0.65235(7) -0.26453(4) 0.0241(4) Uani 1 1 d G . . . .
H102 H 0.0503 -0.6657 -0.2947 0.029 Uiso 1 1 calc R U . . .
C92 C 0.12831(7) -0.60935(7) -0.26650(4) 0.0271(5) Uani 1 1 d G . . . .
H92 H 0.1302 -0.5933 -0.2980 0.032 Uiso 1 1 calc R U . . .
C82 C 0.17304(6) -0.58980(6) -0.22239(5) 0.0204(4) Uani 1 1 d G . . . .
C132 C 0.17032(6) -0.61326(6) -0.17631(4) 0.0189(4) Uani 1 1 d G . . . .
H132 H 0.2009 -0.5999 -0.1462 0.023 Uiso 1 1 calc R U . . .
C142 C 0.02943(9) -0.72596(9) -0.21757(7) 0.0148(3) Uani 1 1 d . . . . .
C47 C 0.23301(6) 0.25075(7) 0.21088(4) 0.0212(4) Uani 1 1 d G . . . .
H47 H 0.2027 0.2310 0.2256 0.025 Uiso 1 1 calc R U . . .
C57 C 0.22651(5) 0.24586(6) 0.15812(4) 0.0203(4) Uani 1 1 d G . . . .
H57 H 0.1917 0.2227 0.1368 0.024 Uiso 1 1 calc R U . . .
N17 N 0.27091(5) 0.27479(6) 0.13658(3) 0.0137(3) Uani 1 1 d G . . . .
C17 C 0.32180(5) 0.30861(6) 0.16780(4) 0.0177(4) Uani 1 1 d G . . . .
H17 H 0.3521 0.3284 0.1531 0.021 Uiso 1 1 calc R U . . .
C27 C 0.32830(5) 0.31350(6) 0.22056(4) 0.0190(4) Uani 1 1 d G . . . .
H27A H 0.3631 0.3366 0.2419 0.023 Uiso 1 1 calc R U . . .
C37 C 0.28390(6) 0.28457(6) 0.24210(3) 0.0168(4) Uani 1 1 d G . . . .
C146 C -0.46713(9) 0.59526(9) -0.22567(7) 0.0153(3) Uani 1 1 d . . . . .
C0B C 0.38503(6) 0.44675(6) 0.52404(5) 0.0221(4) Uani 1 1 d G . . . .
C5B C 0.31890(6) 0.44965(7) 0.51439(5) 0.0255(4) Uani 1 1 d G . . . .
H5B H 0.2938 0.4261 0.4856 0.031 Uiso 1 1 calc R U . . .
C4B C 0.28945(5) 0.48704(8) 0.54694(6) 0.0307(5) Uani 1 1 d G . . . .
C3B C 0.32613(7) 0.52154(7) 0.58912(5) 0.0338(5) Uani 1 1 d G . . . .
H3B H 0.3060 0.5471 0.6114 0.041 Uiso 1 1 calc R U . . .
C2B C 0.39226(7) 0.51863(7) 0.59877(5) 0.0307(5) Uani 1 1 d G . . . .
H2B H 0.4173 0.5422 0.6276 0.037 Uiso 1 1 calc R U . . .
C1B C 0.42171(5) 0.48124(7) 0.56623(5) 0.0256(4) Uani 1 1 d G . . . .
C185 C -0.46219(9) -0.23442(9) -0.22185(7) 0.0151(3) Uani 1 1 d . . . . .
C197 C 0.20000(10) 0.22455(10) 0.70793(7) 0.0197(4) Uani 1 1 d . . . . .
C207 C 0.21386(9) 0.22894(9) 0.76556(7) 0.0166(4) Uani 1 1 d . . . . .
C19 C 0.33394(9) 0.16393(9) 0.01111(7) 0.0150(3) Uani 1 1 d . . . . .
C111 C 0.16710(9) 0.33653(9) -0.00723(8) 0.0169(4) Uani 1 1 d . . . . .
C247 C 0.16871(9) 0.20177(9) 0.78742(7) 0.0162(3) Uani 1 1 d . . . . .
H247 H 0.1317 0.1818 0.7664 0.019 Uiso 1 1 calc R U . . .
C52 C 0.22457(7) -0.54164(6) -0.22452(5) 0.0217(4) Uani 1 1 d G . . . .
C42 C 0.23793(7) -0.52981(7) -0.27120(4) 0.0278(5) Uani 1 1 d G . . . .
H42 H 0.2164 -0.5529 -0.3017 0.033 Uiso 1 1 calc R U . . .
C32 C 0.28280(7) -0.48415(7) -0.27324(4) 0.0284(5) Uani 1 1 d G . . . .
H32 H 0.2919 -0.4761 -0.3051 0.034 Uiso 1 1 calc R U . . .
C22 C 0.31431(7) -0.45032(6) -0.22859(5) 0.0212(4) Uani 1 1 d G . . . .
C72 C 0.30094(7) -0.46215(7) -0.18191(4) 0.0260(5) Uani 1 1 d G . . . .
H72 H 0.3225 -0.4390 -0.1514 0.031 Uiso 1 1 calc R U . . .
C62 C 0.25607(7) -0.50781(7) -0.17987(4) 0.0271(5) Uani 1 1 d G . . . .
H62 H 0.2469 -0.5159 -0.1480 0.033 Uiso 1 1 calc R U . . .
C136 C -0.34226(6) 0.47383(6) -0.18722(4) 0.0225(4) Uani 1 1 d G . . . .
H136 H -0.3199 0.4572 -0.1569 0.027 Uiso 1 1 calc R U . . .
C86 C -0.33096(6) 0.45135(6) -0.23442(5) 0.0183(4) Uani 1 1 d G . . . .
C96 C -0.36367(7) 0.47560(6) -0.27873(4) 0.0251(4) Uani 1 1 d G . . . .
H96 H -0.3559 0.4602 -0.3110 0.030 Uiso 1 1 calc R U . . .
C106 C -0.40768(7) 0.52234(6) -0.27582(4) 0.0234(4) Uani 1 1 d G . . . .
H106 H -0.4300 0.5389 -0.3061 0.028 Uiso 1 1 calc R U . . .
C116 C -0.41899(6) 0.54482(5) -0.22861(5) 0.0160(3) Uani 1 1 d G . . . .
C126 C -0.38628(7) 0.52057(6) -0.18431(4) 0.0206(4) Uani 1 1 d G . . . .
H126 H -0.3940 0.5359 -0.1520 0.025 Uiso 1 1 calc R U . . .
N24 N -0.05638(11) 0.19520(14) -0.54062(8) 0.0431(6) Uani 1 1 d . U . . .
H24 H -0.0947 0.1992 -0.5341 0.052 Uiso 0.7 1 calc R U P L 1
C18 C 0.16477(9) 0.16826(9) 0.00270(7) 0.0151(3) Uani 1 1 d . . . . .
C143 C 0.04121(9) 0.10295(9) -0.21457(8) 0.0162(3) Uani 1 1 d . . . . .
C15 C -0.12991(10) 0.09383(9) -0.22815(8) 0.0196(4) Uani 1 1 d . . . . .
C237 C 0.17835(9) 0.20409(9) 0.84019(7) 0.0149(3) Uani 1 1 d . . . . .
H237 H 0.1472 0.1856 0.8549 0.018 Uiso 1 1 calc R U . . .
C12 C 0.36297(9) -0.40012(9) -0.23022(8) 0.0183(4) Uani 1 1 d . . . . .
C67 C 0.29543(10) 0.29112(10) 0.29988(7) 0.0190(4) Uani 1 1 d . . . . .
C224 C 0.01768(10) 0.23608(10) -1.06286(7) 0.0197(4) Uani 1 1 d . U . . .
H224 H 0.0474 0.2558 -1.0783 0.024 Uiso 1 1 calc R U . . .
C9AA C 0.44650(11) -0.32575(12) -1.01725(8) 0.0265(5) Uani 1 1 d . . . . .
H9AA H 0.4212 -0.3502 -1.0010 0.032 Uiso 1 1 calc R U . . .
C110 C 0.33713(10) 0.33390(9) 0.00699(8) 0.0179(4) Uani 1 1 d . . . . .
N1S4 N -0.18842(11) 0.34830(15) -0.68337(9) 0.0455(6) Uani 1 1 d . . . . .
C201 C 0.49038(11) -0.28223(11) -0.98892(7) 0.0227(4) Uani 1 1 d . . . . .
C34 C -0.02536(7) 0.17731(9) -0.45080(4) 0.0323(5) Uani 1 1 d G U . . .
C44 C -0.08611(6) 0.16046(8) -0.44596(4) 0.0292(5) Uani 1 1 d G U . . .
H44 H -0.1192 0.1524 -0.4756 0.035 Uiso 1 1 calc R U . . .
C54 C -0.09847(5) 0.15546(7) -0.39777(5) 0.0233(4) Uani 1 1 d G U . . .
H54 H -0.1400 0.1439 -0.3945 0.028 Uiso 1 1 calc R U . . .
N14 N -0.05007(6) 0.16730(6) -0.35443(3) 0.0166(3) Uani 1 1 d G U . . .
C14 C 0.01069(5) 0.18414(8) -0.35927(4) 0.0245(4) Uani 1 1 d G U . . .
H14 H 0.0438 0.1922 -0.3297 0.029 Uiso 1 1 calc R U . . .
C24 C 0.02304(5) 0.18915(9) -0.40746(5) 0.0313(5) Uani 1 1 d G U . . .
H24A H 0.0646 0.2007 -0.4108 0.038 Uiso 1 1 calc R U . . .
C214 C 0.02543(11) 0.24366(11) -1.01031(8) 0.0237(4) Uani 1 1 d . U . . .
H214 H 0.0602 0.2678 -0.9900 0.028 Uiso 1 1 calc R U . . .
C221 C 0.44029(11) -0.33283(11) -1.06979(8) 0.0251(4) Uani 1 1 d . . . . .
H221 H 0.4100 -0.3624 -1.0893 0.030 Uiso 1 1 calc R U . . .
C204 C -0.01822(11) 0.21548(10) -0.98751(8) 0.0224(4) Uani 1 1 d . . . . .
C127 C 0.19785(6) 0.24485(8) 0.38616(4) 0.0259(5) Uani 1 1 d G . . . .
H127 H 0.1621 0.2323 0.3597 0.031 Uiso 1 1 calc R U . . .
C117 C 0.19282(6) 0.24703(8) 0.43696(5) 0.0268(5) Uani 1 1 d G . . . .
H117 H 0.1537 0.2359 0.4452 0.032 Uiso 1 1 calc R U . . .
C107 C 0.24511(7) 0.26546(8) 0.47575(3) 0.0252(4) Uani 1 1 d G . . . .
C97 C 0.30242(6) 0.28171(9) 0.46373(4) 0.0322(5) Uani 1 1 d G . . . .
H97 H 0.3382 0.2943 0.4902 0.039 Uiso 1 1 calc R U . . .
C87 C 0.30744(5) 0.27954(8) 0.41292(5) 0.0302(5) Uani 1 1 d G . . . .
H87 H 0.3466 0.2906 0.4047 0.036 Uiso 1 1 calc R U . . .
C77 C 0.25516(7) 0.26111(8) 0.37414(4) 0.0222(4) Uani 1 1 d G . . . .
C13 C 0.36662(10) -0.23122(9) -0.23512(8) 0.0208(4) Uani 1 1 d . . . . .
C101 C 0.48816(7) -0.30286(8) -0.69047(4) 0.0249(4) Uani 1 1 d G . . M 1
C91 C 0.43044(5) -0.30921(8) -0.67574(4) 0.0281(5) Uani 1 1 d G . . . .
H91 H 0.3915 -0.3105 -0.7006 0.034 Uiso 1 1 calc R U . M 1
C81 C 0.42963(6) -0.31369(8) -0.62461(5) 0.0280(5) Uani 1 1 d G . . . .
H81 H 0.3902 -0.3180 -0.6145 0.034 Uiso 1 1 calc R U . . .
C71 C 0.48654(7) -0.31181(8) -0.58821(4) 0.0254(4) Uani 1 1 d G . . . .
C121 C 0.54426(6) -0.30546(8) -0.60294(4) 0.0302(5) Uani 1 1 d G . . . .
H121 H 0.5832 -0.3042 -0.5781 0.036 Uiso 1 1 calc R U . . .
C2AA C 0.54507(5) -0.30099(8) -0.65407(5) 0.0297(5) Uani 1 1 d G . . . .
H2AA H 0.5845 -0.2966 -0.6641 0.036 Uiso 1 1 calc R U . M 1
C231 C 0.51859(11) -0.25874(11) -1.06673(8) 0.0243(4) Uani 1 1 d . . . . .
H231 H 0.5441 -0.2356 -1.0837 0.029 Uiso 1 1 calc R U . . .
C191 C 0.50275(12) -0.26817(12) -0.93180(8) 0.0288(5) Uani 1 1 d . . . . .
C16 C -0.14217(10) 0.25955(10) -0.24034(9) 0.0219(4) Uani 1 1 d . . . . .
C1S1 C 0.37154(12) 0.38316(11) 0.77046(9) 0.0287(5) Uani 1 1 d . . . A 1
H1S1 H 0.3665 0.3751 0.8036 0.034 Uiso 1 1 calc R U . A 1
C151 C 0.52624(10) -0.26419(10) -0.81658(6) 0.0306(5) Uani 1 1 d G U . . .
H15A H 0.5534 -0.2369 -0.8286 0.037 Uiso 0.7 1 calc R U P N 2
H151 H 0.5589 -0.2438 -0.8283 0.037 Uiso 0.3 1 calc R U P O 1
C141 C 0.52862(10) -0.26397(10) -0.76450(6) 0.0293(5) Uani 1 1 d G U . M .
H14A H 0.5574 -0.2365 -0.7409 0.035 Uiso 0.7 1 calc R U P P 2
H141 H 0.5630 -0.2423 -0.7414 0.035 Uiso 0.3 1 calc R U P Q 1
C131 C 0.48891(14) -0.30391(13) -0.74698(8) 0.0206(13) Uani 0.7 1 d G U P M 2
C181 C 0.44683(13) -0.34408(12) -0.78155(12) 0.0189(8) Uani 0.7 1 d G U P M 2
H181 H 0.4197 -0.3714 -0.7696 0.023 Uiso 0.7 1 calc R U P M 2
C171 C 0.44445(13) -0.34430(12) -0.83364(11) 0.0181(7) Uani 0.7 1 d G U P M 2
H171 H 0.4157 -0.3718 -0.8573 0.022 Uiso 0.7 1 calc R U P M 2
C161 C 0.48416(13) -0.30436(13) -0.85116(6) 0.0202(12) Uani 0.7 1 d G U P M 2
C241 C 0.52735(13) -0.24902(12) -1.01417(8) 0.0321(6) Uani 1 1 d . . . . .
H241 H 0.5586 -0.2197 -0.9955 0.038 Uiso 1 1 calc R U . . .
C33 C 0.28101(9) -0.16106(8) -0.27714(4) 0.0384(6) Uani 1 1 d G . . . .
H33 H 0.2854 -0.1798 -0.3095 0.046 Uiso 1 1 calc R U . . .
C43 C 0.23595(8) -0.11530(8) -0.27439(4) 0.0398(7) Uani 1 1 d G . . . .
H43 H 0.2095 -0.1028 -0.3048 0.048 Uiso 1 1 calc R U . . .
C53 C 0.22955(7) -0.08785(7) -0.22710(5) 0.0259(4) Uani 1 1 d G . . . .
C63 C 0.26821(8) -0.10615(8) -0.18256(4) 0.0336(5) Uani 1 1 d G . . . .
H63 H 0.2638 -0.0874 -0.1502 0.040 Uiso 1 1 calc R U . . .
C73 C 0.31327(8) -0.15191(8) -0.18531(4) 0.0324(5) Uani 1 1 d G . . . .
H73 H 0.3397 -0.1644 -0.1549 0.039 Uiso 1 1 calc R U . . .
C23 C 0.31967(7) -0.17936(7) -0.23260(5) 0.0234(4) Uani 1 1 d G . . . .
C1S4 C -0.22953(12) 0.33095(15) -0.65685(10) 0.0383(6) Uani 1 1 d . . . . .
H1S4 H -0.2670 0.3090 -0.6750 0.046 Uiso 1 1 calc R U . . .
C93 C 0.15813(7) -0.00348(7) -0.26458(5) 0.0292(5) Uani 1 1 d G . . . .
H93 H 0.1745 -0.0104 -0.2947 0.035 Uiso 1 1 calc R U . . .
C83 C 0.17874(7) -0.03946(7) -0.22387(5) 0.0250(4) Uani 1 1 d G . . . .
C133 C 0.15483(8) -0.02930(7) -0.17980(5) 0.0347(6) Uani 1 1 d G . . . .
H133 H 0.1689 -0.0539 -0.1520 0.042 Uiso 1 1 calc R U . . .
C123 C 0.11030(8) 0.01683(7) -0.17646(4) 0.0298(5) Uani 1 1 d G . . . .
H123 H 0.0940 0.0238 -0.1463 0.036 Uiso 1 1 calc R U . . .
C113 C 0.08968(6) 0.05281(6) -0.21717(5) 0.0190(4) Uani 1 1 d G . . . .
C103 C 0.11360(7) 0.04265(7) -0.26124(5) 0.0268(5) Uani 1 1 d G . . . .
H103 H 0.0995 0.0672 -0.2891 0.032 Uiso 1 1 calc R U . . .
C234 C -0.07194(12) 0.17406(12) -1.07071(8) 0.0299(5) Uani 1 1 d . U . . .
H234 H -0.1058 0.1496 -1.0919 0.036 Uiso 1 1 calc R U . . .
C6A C 0.34068(13) 0.56049(12) 0.42967(11) 0.0352(5) Uani 1 1 d . . . . .
H6AA H 0.3568 0.5432 0.4625 0.053 Uiso 1 1 calc R U . . .
H6AB H 0.3305 0.6044 0.4358 0.053 Uiso 1 1 calc R U . . .
H6AC H 0.3733 0.5569 0.4091 0.053 Uiso 1 1 calc R U . . .
C187 C 0.20493(8) 0.21883(7) 0.54576(4) 0.0294(5) Uani 1 1 d G . . . .
H187 H 0.1826 0.1883 0.5207 0.035 Uiso 1 1 calc R U . . .
C177 C 0.20261(7) 0.21657(7) 0.59684(5) 0.0277(5) Uani 1 1 d G . . . .
H177 H 0.1786 0.1845 0.6067 0.033 Uiso 1 1 calc R U . . .
C167 C 0.23536(8) 0.26121(7) 0.63350(4) 0.0228(4) Uani 1 1 d G . . . .
C157 C 0.27042(8) 0.30811(6) 0.61907(4) 0.0286(5) Uani 1 1 d G . . . .
H157 H 0.2928 0.3386 0.6441 0.034 Uiso 1 1 calc R U . . .
C147 C 0.27274(8) 0.31037(7) 0.56798(5) 0.0294(5) Uani 1 1 d G . . . .
H147 H 0.2967 0.3424 0.5581 0.035 Uiso 1 1 calc R U . . .
C137 C 0.24000(8) 0.26573(7) 0.53133(4) 0.0260(4) Uani 1 1 d G . . . .
C61 C 0.4466(2) -0.2861(2) -0.51056(14) 0.0319(8) Uani 0.7 1 d . U P R 1
C194 C -0.00705(13) 0.22672(12) -0.93021(8) 0.0291(5) Uani 1 1 d . U . . .
C2A C 0.22215(8) 0.55405(5) 0.39255(7) 0.0371(6) Uani 1 1 d G . . . .
H2A H 0.2197 0.5963 0.4051 0.044 Uiso 1 1 calc R U . . .
C1A C 0.28048(6) 0.52436(6) 0.40105(6) 0.0281(5) Uani 1 1 d G . . . .
C0A C 0.28411(6) 0.46248(7) 0.38271(6) 0.0252(4) Uani 1 1 d G . . . .
C5A C 0.22941(7) 0.43030(5) 0.35587(6) 0.0302(5) Uani 1 1 d G . . . .
H5A H 0.2319 0.3880 0.3433 0.036 Uiso 1 1 calc R U . . .
C4A C 0.17109(6) 0.45999(7) 0.34737(6) 0.0346(5) Uani 1 1 d G . . . .
C3A C 0.16745(6) 0.52187(7) 0.36571(7) 0.0395(6) Uani 1 1 d G . . . .
H3A H 0.1276 0.5422 0.3599 0.047 Uiso 1 1 calc R U . . .
C64 C -0.00714(13) 0.18628(17) -0.50099(9) 0.0413(6) Uani 1 1 d . U . . .
C244 C -0.06747(13) 0.17963(13) -1.01822(9) 0.0333(5) Uani 1 1 d . U . . .
H244 H -0.0976 0.1592 -1.0037 0.040 Uiso 1 1 calc R U . . .
C0E C 0.50049(13) -0.08510(12) -0.84358(11) 0.0377(6) Uani 1 1 d G . . . .
C1E1 C 0.56587(14) -0.0929(2) -0.8282(3) 0.032(3) Uani 0.4 1 d G U P S 1
H1E1 H 0.5842 -0.1317 -0.8360 0.038 Uiso 0.4 1 calc R U P S 1
C2E1 C 0.60446(17) -0.0440(3) -0.8015(3) 0.034(2) Uani 0.4 1 d G U P S 1
C3E1 C 0.5777(3) 0.0128(2) -0.7901(2) 0.0411(16) Uani 0.4 1 d G U P S 1
H3E1 H 0.6041 0.0463 -0.7718 0.049 Uiso 0.4 1 calc R U P S 1
C4E1 C 0.5123(3) 0.02060(15) -0.8054(3) 0.0450(16) Uani 0.4 1 d G U P S 1
H4E1 H 0.4940 0.0594 -0.7977 0.054 Uiso 0.4 1 calc R U P S 1
C5E1 C 0.47371(18) -0.02835(17) -0.8322(2) 0.047(2) Uani 0.4 1 d G U P S 1
N1S3 N 0.29242(16) -0.46225(16) -0.99631(12) 0.0349(6) Uani 0.75 1 d . U P D 1
C6B C 0.49485(12) 0.47938(12) 0.57646(10) 0.0322(5) Uani 1 1 d . . . . .
H6BA H 0.5097 0.4436 0.5956 0.048 Uiso 1 1 calc R U . . .
H6BB H 0.5129 0.5179 0.5964 0.048 Uiso 1 1 calc R U . . .
H6BC H 0.5086 0.4755 0.5439 0.048 Uiso 1 1 calc R U . . .
C3S1 C 0.42423(15) 0.44552(12) 0.71961(10) 0.0370(6) Uani 1 1 d . . . A 1
H3SA H 0.4674 0.4336 0.7167 0.056 Uiso 1 1 calc R U . A 1
H3SB H 0.4199 0.4906 0.7182 0.056 Uiso 1 1 calc R U . A 1
H3SC H 0.3931 0.4240 0.6913 0.056 Uiso 1 1 calc R U . A 1
C1G C -0.1868(3) 0.2861(4) -0.4375(3) 0.0385(16) Uani 0.5 1 d G U P E 1
C0G C -0.1851(3) 0.3071(4) -0.4847(2) 0.0411(15) Uani 0.5 1 d DG U P E 1
C5G C -0.1325(4) 0.3409(4) -0.4906(2) 0.0474(18) Uani 0.5 1 d G U P E 1
H5G H -0.1314 0.3552 -0.5228 0.057 Uiso 0.5 1 calc R U P E 1
C4G C -0.0815(3) 0.3538(3) -0.4493(3) 0.0551(16) Uani 0.5 1 d DG U P E 1
C3G C -0.0832(3) 0.3329(3) -0.4021(2) 0.0470(17) Uani 0.5 1 d G U P E 1
H3G H -0.0484 0.3417 -0.3739 0.056 Uiso 0.5 1 calc R U P E 1
C2G C -0.1358(3) 0.2990(3) -0.3962(2) 0.0401(16) Uani 0.5 1 d G U P E 1
H2G H -0.1370 0.2847 -0.3639 0.048 Uiso 0.5 1 calc R U P E 1
C2H C 0.02583(7) 0.40527(7) -0.83413(7) 0.0357(5) Uani 1 1 d G . . . .
H2H H -0.0025 0.3705 -0.8447 0.043 Uiso 1 1 calc R U . . .
C3H C 0.00262(7) 0.46266(9) -0.81958(8) 0.0445(7) Uani 1 1 d G . . . .
C4H C 0.04406(10) 0.51355(7) -0.80405(9) 0.0533(8) Uani 1 1 d G . . . .
H4H H 0.0282 0.5528 -0.7941 0.064 Uiso 1 1 calc R U . . .
C5H C 0.10871(9) 0.50706(7) -0.80308(9) 0.0558(8) Uani 1 1 d G . . . .
H5H H 0.1370 0.5418 -0.7925 0.067 Uiso 1 1 calc R U . . .
C3MA C 0.13191(6) 0.44968(9) -0.81764(8) 0.0430(6) Uani 1 1 d G . . . .
C1H C 0.09047(7) 0.39878(7) -0.83316(7) 0.0320(5) Uani 1 1 d G . . . .
C7E C 0.67505(14) -0.05508(14) -0.77957(12) 0.0451(7) Uani 1 1 d . U . . .
H7E H 0.6950 -0.0141 -0.7638 0.054 Uiso 0.4 1 calc R U P S 1
H7EA H 0.6943 -0.0139 -0.7639 0.054 Uiso 0.6 1 calc R U P S 2
C2S1 C 0.44941(14) 0.46177(13) 0.81387(11) 0.0389(6) Uani 1 1 d . . . A 1
H2SA H 0.4377 0.4463 0.8439 0.058 Uiso 1 1 calc R U . A 1
H2SB H 0.4404 0.5063 0.8132 0.058 Uiso 1 1 calc R U . A 1
H2SC H 0.4950 0.4554 0.8156 0.058 Uiso 1 1 calc R U . A 1
C9N C -0.3634(2) -0.1156(2) -0.26773(19) 0.0267(11) Uani 0.5 1 d G U P T 1
H9N H -0.3610 -0.0986 -0.2988 0.032 Uiso 0.5 1 calc R U P T 1
C8N C -0.3198(3) -0.0963(2) -0.2229(2) 0.0211(12) Uani 0.5 1 d G U P T 1
C13N C -0.3233(4) -0.1210(3) -0.17745(19) 0.0155(13) Uani 0.5 1 d G U P T 1
H13N H -0.2936 -0.1078 -0.1468 0.019 Uiso 0.5 1 calc R U P T 1
C12N C -0.3704(4) -0.1650(4) -0.1769(2) 0.0123(12) Uani 0.5 1 d G U P T 1
H12N H -0.3728 -0.1820 -0.1458 0.015 Uiso 0.5 1 calc R U P T 1
C11N C -0.4140(3) -0.1843(3) -0.2217(3) 0.0158(12) Uani 0.5 1 d G U P T 1
C10N C -0.4104(2) -0.1596(2) -0.2672(2) 0.0245(12) Uani 0.5 1 d G U P T 1
H10N H -0.4402 -0.1728 -0.2978 0.029 Uiso 0.5 1 calc R U P T 1
C7B C 0.21572(13) 0.49235(15) 0.53620(10) 0.0388(6) Uani 1 1 d . . . . .
H7B H 0.2051 0.5366 0.5300 0.047 Uiso 1 1 calc R U . . .
C7A C 0.10964(14) 0.42434(16) 0.31905(12) 0.0464(7) Uani 1 1 d . . . . .
H7A H 0.0851 0.4519 0.2940 0.056 Uiso 1 1 calc R U . . .
N1S5 N -0.24354(15) 0.05373(15) -0.96558(14) 0.0462(5) Uani 0.8 1 d . U P C 1
C8E C 0.70702(15) -0.07612(15) -0.82361(13) 0.0467(7) Uani 1 1 d . U . . .
H8EA H 0.6902 -0.1173 -0.8388 0.070 Uiso 1 1 calc R U . . .
H8EB H 0.7532 -0.0783 -0.8107 0.070 Uiso 1 1 calc R U . . .
H8EC H 0.6982 -0.0462 -0.8496 0.070 Uiso 1 1 calc R U . . .
C49A C 0.4490(2) 0.03405(19) 0.04701(17) 0.0225(9) Uani 0.47 1 d G U P U 1
H49A H 0.4654 0.0113 0.0756 0.027 Uiso 0.47 1 calc R U P U 1
C59A C 0.4701(2) 0.0217(2) 0.0018(2) 0.0235(13) Uani 0.47 1 d G U P U 1
C69A C 0.4461(3) 0.0550(3) -0.03997(17) 0.0218(12) Uani 0.47 1 d G U P U 1
H69A H 0.4605 0.0466 -0.0709 0.026 Uiso 0.47 1 calc R U P U 1
C79A C 0.4012(3) 0.1007(3) -0.03656(18) 0.0190(12) Uani 0.47 1 d G U P U 1
H79A H 0.3848 0.1235 -0.0651 0.023 Uiso 0.47 1 calc R U P U 1
C29A C 0.3801(2) 0.11307(19) 0.0086(2) 0.0149(13) Uani 0.47 1 d G U P U 1
C39A C 0.40406(19) 0.07973(19) 0.05042(17) 0.0199(10) Uani 0.47 1 d G U P U 1
H39A H 0.3897 0.0882 0.0813 0.024 Uiso 0.47 1 calc R U P U 1
O1D2 O 0.2802(2) -0.08770(15) -0.58950(16) 0.0683(10) Uani 0.7 1 d . U P V 1
H1D2 H 0.3093 -0.1101 -0.5971 0.102 Uiso 0.7 1 calc R U P V 1
C9E C 0.68828(17) -0.10110(19) -0.73845(13) 0.0581(9) Uani 1 1 d . U . . .
H9EA H 0.6680 -0.0868 -0.7103 0.087 Uiso 1 1 calc R U . . .
H9EB H 0.7344 -0.1037 -0.7255 0.087 Uiso 1 1 calc R U . . .
H9EC H 0.6709 -0.1423 -0.7532 0.087 Uiso 1 1 calc R U . . .
C1S3 C 0.33932(16) -0.45167(15) -0.95527(12) 0.0279(6) Uani 0.75 1 d D U P D 1
H1S3 H 0.3432 -0.4802 -0.9298 0.033 Uiso 0.75 1 calc R U P D 1
C8B C 0.18100(14) 0.45128(19) 0.48954(12) 0.0508(8) Uani 1 1 d . . . . .
H8BA H 0.1955 0.4623 0.4592 0.076 Uiso 1 1 calc R U . . .
H8BB H 0.1350 0.4577 0.4846 0.076 Uiso 1 1 calc R U . . .
H8BC H 0.1902 0.4075 0.4948 0.076 Uiso 1 1 calc R U . . .
O1I O -0.1768(3) 0.3079(3) -0.9266(3) 0.0563(17) Uani 0.45 1 d D U P W 2
H1I H -0.1589 0.3204 -0.9489 0.084 Uiso 0.45 1 calc DR U P W 2
C1S5 C -0.20778(17) 0.10523(17) -0.95210(15) 0.0404(5) Uani 0.8 1 d . U P C 1
H1S5 H -0.2281 0.1418 -0.9418 0.048 Uiso 0.8 1 calc R U P C 1
C2S4 C -0.12967(16) 0.3814(2) -0.65873(14) 0.0617(10) Uani 1 1 d . . . . .
H2SD H -0.1286 0.3900 -0.6222 0.093 Uiso 1 1 calc R U . . .
H2SE H -0.1275 0.4207 -0.6741 0.093 Uiso 1 1 calc R U . . .
H2SF H -0.0932 0.3558 -0.6633 0.093 Uiso 1 1 calc R U . . .
C9B C 0.19074(16) 0.4771(2) 0.58328(12) 0.0570(9) Uani 1 1 d . . . . .
H9BA H 0.2023 0.4345 0.5912 0.085 Uiso 1 1 calc R U . . .
H9BB H 0.1442 0.4808 0.5761 0.085 Uiso 1 1 calc R U . . .
H9BC H 0.2098 0.5064 0.6125 0.085 Uiso 1 1 calc R U . . .
C68 C 0.05210(18) 0.06015(17) 0.04802(13) 0.0213(8) Uani 0.53 1 d G U P X 1
H68 H 0.0418 0.0505 0.0792 0.026 Uiso 0.53 1 calc R U P X 1
C58 C 0.02124(19) 0.02867(19) 0.00205(17) 0.0190(10) Uani 0.53 1 d G U P X 1
C48 C 0.0362(3) 0.0428(3) -0.04353(13) 0.0220(13) Uani 0.53 1 d G U P X 1
H48 H 0.0151 0.0213 -0.0749 0.026 Uiso 0.53 1 calc R U P X 1
C38 C 0.0821(3) 0.0885(3) -0.04314(14) 0.0190(12) Uani 0.53 1 d G U P X 1
H38 H 0.0923 0.0982 -0.0743 0.023 Uiso 0.53 1 calc R U P X 1
C28 C 0.1130(2) 0.1200(2) 0.00282(19) 0.0191(12) Uani 0.53 1 d G U P X 1
C78 C 0.09796(17) 0.10580(16) 0.04840(14) 0.0197(8) Uani 0.53 1 d G U P X 1
H78 H 0.1191 0.1273 0.0798 0.024 Uiso 0.53 1 calc R U P X 1
C9A C 0.06905(19) 0.4120(2) 0.35698(17) 0.0740(12) Uani 1 1 d . . . . .
H9AB H 0.0933 0.3877 0.3836 0.111 Uiso 1 1 calc R U . . .
H9AC H 0.0304 0.3886 0.3392 0.111 Uiso 1 1 calc R U . . .
H9AD H 0.0572 0.4517 0.3727 0.111 Uiso 1 1 calc R U . . .
C8A C 0.12094(17) 0.36388(17) 0.28962(13) 0.0576(9) Uani 1 1 d . . . . .
H8AA H 0.1500 0.3716 0.2671 0.086 Uiso 1 1 calc R U . . .
H8AB H 0.0802 0.3470 0.2690 0.086 Uiso 1 1 calc R U . . .
H8AC H 0.1399 0.3339 0.3136 0.086 Uiso 1 1 calc R U . . .
C3S4 C -0.20007(17) 0.3357(2) -0.73874(12) 0.0619(10) Uani 1 1 d . . . . .
H3SD H -0.2022 0.3752 -0.7546 0.093 Uiso 1 1 calc R U . . .
H3SE H -0.2405 0.3127 -0.7510 0.093 Uiso 1 1 calc R U . . .
H3SF H -0.1653 0.3109 -0.7479 0.093 Uiso 1 1 calc R U . . .
C7H C -0.06694(17) 0.4694(2) -0.81617(15) 0.0637(11) Uani 1 1 d . . . . .
H7H H -0.0786 0.5141 -0.8191 0.076 Uiso 0.786(8) 1 calc R U P Y 1
H7HA H -0.0742 0.5094 -0.7967 0.076 Uiso 0.214(8) 1 calc R U P Y 2
C6G C -0.2439(5) 0.2478(5) -0.4307(4) 0.045(2) Uani 0.5 1 d . U P E 1
H6GA H -0.2831 0.2711 -0.4409 0.067 Uiso 0.5 1 calc R U P E 1
H6GB H -0.2383 0.2394 -0.3948 0.067 Uiso 0.5 1 calc R U P E 1
H6GC H -0.2468 0.2083 -0.4522 0.067 Uiso 0.5 1 calc R U P E 1
C6H C 0.20269(16) 0.4415(2) -0.81610(18) 0.0702(12) Uani 1 1 d . . . . .
H6HA H 0.2081 0.4158 -0.8467 0.105 Uiso 1 1 calc R U . . .
H6HB H 0.2224 0.4210 -0.7856 0.105 Uiso 1 1 calc R U . . .
H6HC H 0.2231 0.4824 -0.8150 0.105 Uiso 1 1 calc R U . . .
C3S5 C -0.31027(19) 0.0525(2) -0.96495(18) 0.0516(8) Uani 0.8 1 d . U P C 1
H3SG H -0.3240 0.0948 -0.9569 0.077 Uiso 0.8 1 calc R U P C 1
H3SH H -0.3176 0.0257 -0.9390 0.077 Uiso 0.8 1 calc R U P C 1
H3SI H -0.3347 0.0361 -0.9986 0.077 Uiso 0.8 1 calc R U P C 1
C9H C -0.0737(2) 0.4520(3) -0.7635(2) 0.0681(18) Uani 0.786(8) 1 d . U P Y 1
H9HA H -0.1178 0.4582 -0.7599 0.102 Uiso 0.786(8) 1 calc R U P Y 1
H9HB H -0.0450 0.4784 -0.7368 0.102 Uiso 0.786(8) 1 calc R U P Y 1
H9HC H -0.0627 0.4082 -0.7600 0.102 Uiso 0.786(8) 1 calc R U P Y 1
C3S3 C 0.2492(2) -0.5158(2) -1.0040(2) 0.0524(11) Uani 0.75 1 d . U P D 1
H3SJ H 0.2589 -0.5454 -1.0309 0.079 Uiso 0.75 1 calc R U P D 1
H3SK H 0.2051 -0.5021 -1.0140 0.079 Uiso 0.75 1 calc R U P D 1
H3SL H 0.2545 -0.5361 -0.9721 0.079 Uiso 0.75 1 calc R U P D 1
C4D2 C 0.37295(14) 0.05647(14) -0.58667(14) 0.0595(10) Uani 0.7 1 d G U P V 1
C5D2 C 0.35842(15) -0.00680(12) -0.59002(14) 0.0533(10) Uani 0.7 1 d G U P V 1
H5D2 H 0.3897 -0.0365 -0.5950 0.064 Uiso 0.7 1 calc R U P V 1
C0D2 C 0.29819(17) -0.02655(10) -0.58607(15) 0.0566(10) Uani 0.7 1 d G U P V 1
C1D2 C 0.25249(15) 0.01696(15) -0.57878(17) 0.0694(11) Uani 0.7 1 d G U P V 1
C2D2 C 0.26701(16) 0.08023(13) -0.57543(16) 0.0684(12) Uani 0.7 1 d G U P V 1
H2D2 H 0.2358 0.1100 -0.5704 0.082 Uiso 0.7 1 calc R U P V 1
C3D2 C 0.32724(17) 0.09999(10) -0.57938(15) 0.0599(11) Uani 0.7 1 d DG U P V 1
H3D2 H 0.3372 0.1432 -0.5771 0.072 Uiso 0.7 1 calc R U P V 1
C6I C -0.2630(5) 0.2888(6) -0.8660(3) 0.037(2) Uani 0.45 1 d . U P W 2
H6IA H -0.3023 0.2864 -0.8532 0.055 Uiso 0.45 1 calc R U P W 2
H6IB H -0.2488 0.3323 -0.8636 0.055 Uiso 0.45 1 calc R U P W 2
H6IC H -0.2298 0.2648 -0.8454 0.055 Uiso 0.45 1 calc R U P W 2
C2S3 C 0.2854(2) -0.4218(2) -1.03774(17) 0.0547(11) Uani 0.75 1 d . U P D 1
H2SJ H 0.3033 -0.3805 -1.0242 0.082 Uiso 0.75 1 calc R U P D 1
H2SK H 0.2400 -0.4183 -1.0534 0.082 Uiso 0.75 1 calc R U P D 1
H2SL H 0.3080 -0.4395 -1.0635 0.082 Uiso 0.75 1 calc R U P D 1
C8H C -0.1115(3) 0.4305(4) -0.8570(3) 0.091(2) Uani 0.786(8) 1 d . U P Y 1
H8HA H -0.1042 0.3864 -0.8521 0.136 Uiso 0.786(8) 1 calc R U P Y 1
H8HB H -0.1041 0.4391 -0.8905 0.136 Uiso 0.786(8) 1 calc R U P Y 1
H8HC H -0.1556 0.4405 -0.8554 0.136 Uiso 0.786(8) 1 calc R U P Y 1
C3I1 C -0.3194(3) 0.2112(3) -1.0098(3) 0.0295(13) Uani 0.25 1 d G U P Z 1
H3I1 H -0.3547 0.1882 -1.0306 0.035 Uiso 0.25 1 calc R U P Z 1
C2I1 C -0.2670(4) 0.2251(3) -1.0297(2) 0.0296(11) Uani 0.25 1 d G U P Z 1
C1I1 C -0.2154(3) 0.2587(4) -0.9991(3) 0.0312(13) Uani 0.25 1 d G U P Z 1
H1I1 H -0.1795 0.2682 -1.0127 0.037 Uiso 0.25 1 calc R U P Z 1
C0I1 C -0.2163(4) 0.2784(6) -0.9487(3) 0.0319(13) Uani 0.25 1 d DG U P Z 1
C5I1 C -0.2688(5) 0.2644(6) -0.9288(3) 0.0320(14) Uani 0.25 1 d G U P Z 1
C4I1 C -0.3204(4) 0.2308(5) -0.9593(3) 0.0302(13) Uani 0.25 1 d G U P Z 1
H4I1 H -0.3562 0.2213 -0.9457 0.036 Uiso 0.25 1 calc R U P Z 1
C2S5 C -0.2165(2) -0.0021(2) -0.9822(3) 0.0702(10) Uani 0.8 1 d . U P C 1
H2SG H -0.2347 -0.0128 -1.0186 0.105 Uiso 0.8 1 calc R U P C 1
H2SH H -0.2258 -0.0358 -0.9625 0.105 Uiso 0.8 1 calc R U P C 1
H2SI H -0.1702 0.0036 -0.9771 0.105 Uiso 0.8 1 calc R U P C 1
C6F C -0.3311(3) 0.1511(3) -0.5899(3) 0.0910(16) Uani 0.8 1 d . U P A 1
H6FA H -0.3398 0.1543 -0.5555 0.137 Uiso 0.8 1 calc R U P A 1
H6FB H -0.3699 0.1374 -0.6149 0.137 Uiso 0.8 1 calc R U P A 1
H6FC H -0.3172 0.1919 -0.5975 0.137 Uiso 0.8 1 calc R U P A 1
O1F O -0.19679(10) 0.17385(11) -0.54769(8) 0.0314(5) Uani 0.8 1 d . U P A 1
H1F H -0.2284 0.1927 -0.5405 0.047 Uiso 0.8 1 calc R U P A 1
O1C2 O 0.37380(17) -0.17312(15) -0.60842(11) 0.0507(8) Uani 0.7 1 d . U P B 1
H1C2 H 0.3890 -0.1985 -0.5872 0.076 Uiso 0.7 1 calc R U P B 1
C6C2 C 0.3356(4) -0.1607(4) -0.7126(2) 0.0851(19) Uani 0.7 1 d . U P B 1
H6CA H 0.3250 -0.2042 -0.7095 0.128 Uiso 0.7 1 calc R U P B 1
H6CB H 0.3319 -0.1542 -0.7488 0.128 Uiso 0.7 1 calc R U P B 1
H6CC H 0.3061 -0.1333 -0.6984 0.128 Uiso 0.7 1 calc R U P B 1
O1D1 O 0.3701(4) -0.1489(3) -0.5284(3) 0.0518(17) Uani 0.3 1 d . U P C 3
H1D1 H 0.3817 -0.1851 -0.5359 0.078 Uiso 0.3 1 calc R U P C 3
C6D1 C 0.4097(7) -0.0252(6) -0.4978(5) 0.062(3) Uani 0.3 1 d . U P C 3
H6DD H 0.3735 -0.0319 -0.4818 0.094 Uiso 0.3 1 calc R U P C 3
H6DE H 0.4195 0.0195 -0.4954 0.094 Uiso 0.3 1 calc R U P C 3
H6DF H 0.4469 -0.0469 -0.4801 0.094 Uiso 0.3 1 calc R U P C 3
C3D1 C 0.3799(4) -0.0352(3) -0.6438(2) 0.0510(17) Uani 0.3 1 d G U P C 3
H3D1 H 0.3824 -0.0088 -0.6698 0.061 Uiso 0.3 1 calc R U P C 3
C2D1 C 0.3601(4) -0.0970(3) -0.65674(19) 0.0478(15) Uani 0.3 1 d G U P C 3
C1D1 C 0.3564(4) -0.1357(2) -0.6186(3) 0.0448(16) Uani 0.3 1 d G U P C 3
H1DA H 0.3429 -0.1779 -0.6275 0.054 Uiso 0.3 1 calc R U P C 3
C0D1 C 0.3725(4) -0.1126(3) -0.5676(2) 0.0471(15) Uani 0.3 1 d G U P C 3
C5D1 C 0.3923(4) -0.0508(3) -0.5546(2) 0.0513(16) Uani 0.3 1 d G U P C 3
C4D1 C 0.3959(4) -0.0121(2) -0.5927(3) 0.0532(17) Uani 0.3 1 d G U P C 3
H4D1 H 0.4094 0.0301 -0.5839 0.064 Uiso 0.3 1 calc R U P C 3
O11A O 0.3868(3) -0.2724(3) -0.5374(2) 0.0257(13) Uani 0.3 1 d . . P R 3
O11 O 0.41051(19) -0.24587(17) -0.52897(12) 0.0415(8) Uani 0.7 1 d . . P R 1
C9C2 C 0.5991(4) -0.0488(3) -0.5571(3) 0.0893(19) Uani 0.7 1 d D U P B 1
H9CA H 0.5764 -0.0625 -0.5319 0.134 Uiso 0.7 1 calc R U P B 1
H9CB H 0.5789 -0.0117 -0.5716 0.134 Uiso 0.7 1 calc R U P B 1
H9CC H 0.6437 -0.0388 -0.5405 0.134 Uiso 0.7 1 calc R U P B 1
C7F C -0.1298(4) -0.0315(3) -0.5945(3) 0.0982(14) Uani 0.8 1 d . U P A 1
H7F H -0.1443 -0.0651 -0.6226 0.118 Uiso 0.8 1 calc R U P A 1
C5F C -0.16737(14) 0.07611(16) -0.57255(12) 0.0634(10) Uani 0.8 1 d G U P A 1
H5F H -0.1242 0.0870 -0.5573 0.076 Uiso 0.8 1 calc R U P A 1
C4F C -0.1830(2) 0.01687(15) -0.59679(15) 0.0831(13) Uani 0.8 1 d G U P A 1
C3F C -0.2462(2) 0.00097(15) -0.61904(15) 0.0883(14) Uani 0.8 1 d G U P A 1
H3F H -0.2569 -0.0395 -0.6356 0.106 Uiso 0.8 1 calc R U P A 1
C2F C -0.29373(16) 0.0443(2) -0.61704(16) 0.0931(14) Uani 0.8 1 d G U P A 1
H2F H -0.3369 0.0335 -0.6322 0.112 Uiso 0.8 1 calc R U P A 1
C1F C -0.27808(15) 0.10356(19) -0.59280(15) 0.0776(12) Uani 0.8 1 d G U P A 1
C0F C -0.21491(17) 0.11946(13) -0.57055(12) 0.0572(9) Uani 0.8 1 d G U P A 1
C9I1 C -0.2581(9) 0.1328(5) -1.0876(6) 0.033(2) Uani 0.25 1 d D U P Z 1
H9ID H -0.2187 0.1226 -1.0640 0.050 Uiso 0.25 1 calc R U P Z 1
H9IE H -0.2563 0.1167 -1.1225 0.050 Uiso 0.25 1 calc R U P Z 1
H9IF H -0.2946 0.1136 -1.0779 0.050 Uiso 0.25 1 calc R U P Z 1
C7I1 C -0.2656(5) 0.2038(4) -1.0854(4) 0.0311(12) Uani 0.25 1 d D U P Z 1
H7I1 H -0.2282 0.2235 -1.0949 0.037 Uiso 0.25 1 calc R U P Z 1
C0C1 C 0.5402(5) -0.1601(4) -0.4844(4) 0.0386(19) Uani 0.3 1 d . U P D 3
C2C1 C 0.5868(5) -0.1473(5) -0.5574(4) 0.0380(18) Uani 0.3 1 d . U P D 3
C9C1 C 0.6341(4) -0.1621(5) -0.6339(4) 0.043(2) Uani 0.3 1 d D U P D 3
H9CD H 0.6694 -0.1331 -0.6183 0.064 Uiso 0.3 1 calc R U P D 3
H9CE H 0.6252 -0.1614 -0.6711 0.064 Uiso 0.3 1 calc R U P D 3
H9CF H 0.6457 -0.2043 -0.6248 0.064 Uiso 0.3 1 calc R U P D 3
C5C1 C 0.5988(5) -0.1569(4) -0.4515(4) 0.041(2) Uani 0.3 1 d . U P D 3
C1C1 C 0.5323(5) -0.1564(4) -0.5377(4) 0.0384(19) Uani 0.3 1 d . U P D 3
H1C1 H 0.4912 -0.1601 -0.5596 0.046 Uiso 0.3 1 calc R U P D 3
C6C1 C 0.6047(6) -0.1608(5) -0.3954(4) 0.047(2) Uani 0.3 1 d . U P D 3
H6CD H 0.5772 -0.1299 -0.3826 0.071 Uiso 0.3 1 calc R U P D 3
H6CE H 0.6491 -0.1524 -0.3776 0.071 Uiso 0.3 1 calc R U P D 3
H6CF H 0.5917 -0.2026 -0.3893 0.071 Uiso 0.3 1 calc R U P D 3
C3C1 C 0.6464(5) -0.1435(5) -0.5248(4) 0.042(2) Uani 0.3 1 d . U P D 3
H3C1 H 0.6834 -0.1377 -0.5380 0.050 Uiso 0.3 1 calc R U P D 3
C4C1 C 0.6520(5) -0.1483(5) -0.4726(4) 0.043(2) Uani 0.3 1 d . U P D 3
H4C1 H 0.6932 -0.1457 -0.4507 0.052 Uiso 0.3 1 calc R U P D 3
O1C1 O 0.4876(4) -0.1679(4) -0.4630(3) 0.0479(17) Uani 0.3 1 d . U P D 3
H1CA H 0.4541 -0.1639 -0.4851 0.072 Uiso 0.3 1 calc R U P D 3
C9D2 C 0.4638(3) 0.0478(3) -0.6354(3) 0.0738(16) Uani 0.7 1 d D U P V 1
H9DA H 0.4642 0.0022 -0.6359 0.111 Uiso 0.7 1 calc R U P V 1
H9DB H 0.5070 0.0635 -0.6340 0.111 Uiso 0.7 1 calc R U P V 1
H9DC H 0.4350 0.0599 -0.6663 0.111 Uiso 0.7 1 calc R U P V 1
C7D2 C 0.4408(3) 0.0751(3) -0.5882(3) 0.0816(14) Uani 0.7 1 d D U P V 1
H7D2 H 0.4670 0.0529 -0.5601 0.098 Uiso 0.7 1 calc R U P V 1
C8D2 C 0.4590(5) 0.1393(4) -0.5729(4) 0.121(3) Uani 0.7 1 d D U P V 1
H8DA H 0.4329 0.1660 -0.5967 0.182 Uiso 0.7 1 calc R U P V 1
H8DB H 0.5041 0.1455 -0.5733 0.182 Uiso 0.7 1 calc R U P V 1
H8DC H 0.4523 0.1503 -0.5383 0.182 Uiso 0.7 1 calc R U P V 1
C9F C -0.1221(5) -0.0606(3) -0.5429(3) 0.1156(19) Uani 0.8 1 d . U P A 1
H9FA H -0.1609 -0.0540 -0.5297 0.173 Uiso 0.8 1 calc R U P A 1
H9FB H -0.0856 -0.0407 -0.5184 0.173 Uiso 0.8 1 calc R U P A 1
H9FC H -0.1148 -0.1053 -0.5480 0.173 Uiso 0.8 1 calc R U P A 1
C8C2 C 0.6348(5) -0.1532(4) -0.5777(4) 0.127(3) Uani 0.7 1 d D U P B 1
H8CA H 0.6774 -0.1378 -0.5598 0.190 Uiso 0.7 1 calc R U P B 1
H8CB H 0.6388 -0.1848 -0.6052 0.190 Uiso 0.7 1 calc R U P B 1
H8CC H 0.6135 -0.1716 -0.5536 0.190 Uiso 0.7 1 calc R U P B 1
C8F C -0.0644(5) -0.0074(3) -0.5988(3) 0.1042(19) Uani 0.8 1 d . U P A 1
H8FA H -0.0450 0.0183 -0.5674 0.156 Uiso 0.8 1 calc R U P A 1
H8FB H -0.0694 0.0178 -0.6281 0.156 Uiso 0.8 1 calc R U P A 1
H8FC H -0.0370 -0.0427 -0.6036 0.156 Uiso 0.8 1 calc R U P A 1
C6D2 C 0.1877(5) -0.0042(4) -0.5742(4) 0.104(2) Uani 0.7 1 d . U P V 1
H6DA H 0.1688 -0.0325 -0.6041 0.156 Uiso 0.7 1 calc R U P V 1
H6DB H 0.1604 0.0320 -0.5723 0.156 Uiso 0.7 1 calc R U P V 1
H6DC H 0.1915 -0.0260 -0.5432 0.156 Uiso 0.7 1 calc R U P V 1
C55 C -0.2638(2) -0.0541(2) -0.22794(18) 0.0185(17) Uani 0.5 1 d G . P T 1
C65 C -0.21607(18) -0.03849(17) -0.18480(13) 0.0219(8) Uani 0.5 1 d G . P T 1
H65 H -0.2135 -0.0601 -0.1551 0.026 Uiso 0.5 1 calc R U P T 1
C75 C -0.17216(17) 0.00877(17) -0.18513(13) 0.0224(9) Uani 0.5 1 d G . P T 1
H75 H -0.1395 0.0195 -0.1556 0.027 Uiso 0.5 1 calc R U P T 1
C25 C -0.1760(2) 0.0404(2) -0.22860(19) 0.022(3) Uani 0.5 1 d G . P T 1
C35 C -0.2237(3) 0.0248(3) -0.27174(14) 0.0211(14) Uani 0.5 1 d G . P T 1
H35 H -0.2263 0.0464 -0.3015 0.025 Uiso 0.5 1 calc R U P T 1
C45 C -0.2676(3) -0.0225(3) -0.27141(14) 0.0260(16) Uani 0.5 1 d G . P T 1
H45 H -0.3003 -0.0332 -0.3009 0.031 Uiso 0.5 1 calc R U P T 1
C5N C -0.2703(2) -0.0461(2) -0.2252(2) 0.026(2) Uani 0.5 1 d G . P T 2
C4N C -0.2536(3) -0.0358(3) -0.27098(15) 0.0308(18) Uani 0.5 1 d G . P T 2
H4N H -0.2731 -0.0600 -0.3016 0.037 Uiso 0.5 1 calc R U P T 2
C3N C -0.2084(3) 0.0100(3) -0.27206(14) 0.0259(16) Uani 0.5 1 d G . P T 2
H3N H -0.1971 0.0171 -0.3034 0.031 Uiso 0.5 1 calc R U P T 2
C2N C -0.1799(3) 0.0454(2) -0.22730(19) 0.019(3) Uani 0.5 1 d G . P T 2
C7N C -0.1966(2) 0.0351(2) -0.18147(14) 0.0322(11) Uani 0.5 1 d G . P T 2
H7N H -0.1771 0.0593 -0.1509 0.039 Uiso 0.5 1 calc R U P T 2
C6N C -0.2417(2) -0.0107(2) -0.18040(14) 0.0323(11) Uani 0.5 1 d G . P T 2
H6N H -0.2531 -0.0178 -0.1491 0.039 Uiso 0.5 1 calc R U P T 2
C164 C -0.04740(12) 0.20665(12) -0.85418(8) 0.0280(4) Uani 1 1 d . U . . .
C26 C -0.19412(8) 0.30741(8) -0.24191(7) 0.0185(5) Uani 0.8 1 d DG U P E 1
C36 C -0.20540(9) 0.34965(9) -0.27899(6) 0.0203(5) Uani 0.8 1 d G U P E 1
H36 H -0.1823 0.3471 -0.3055 0.024 Uiso 0.8 1 calc R U P E 1
C46 C -0.25055(9) 0.39557(8) -0.27731(6) 0.0200(5) Uani 0.8 1 d G U P E 1
H46 H -0.2583 0.4244 -0.3027 0.024 Uiso 0.8 1 calc R U P E 1
C56 C -0.28441(8) 0.39926(8) -0.23856(7) 0.0172(6) Uani 0.8 1 d G U P E 1
C66 C -0.27313(8) 0.35703(9) -0.20148(6) 0.0232(5) Uani 0.8 1 d G U P E 1
H66 H -0.2963 0.3595 -0.1750 0.028 Uiso 0.8 1 calc R U P E 1
C76 C -0.22799(9) 0.31110(8) -0.20316(6) 0.0232(5) Uani 0.8 1 d G U P E 1
H76 H -0.2203 0.2822 -0.1778 0.028 Uiso 0.8 1 calc R U P E 1
C310 C 0.38071(16) 0.41325(16) -0.04028(12) 0.0218(8) Uani 0.53 1 d G . P B 1
H310 H 0.3500 0.3994 -0.0702 0.026 Uiso 0.53 1 calc R U P B 1
C210 C 0.3810(2) 0.3875(2) 0.00545(17) 0.0183(14) Uani 0.53 1 d G . P B 1
C710 C 0.4259(3) 0.4078(3) 0.04926(12) 0.0158(14) Uani 0.53 1 d G . P B 1
H710 H 0.4261 0.3902 0.0805 0.019 Uiso 0.53 1 calc R U P B 1
C610 C 0.4705(3) 0.4538(3) 0.04735(14) 0.0200(15) Uani 0.53 1 d G . P B 1
H610 H 0.5012 0.4676 0.0773 0.024 Uiso 0.53 1 calc R U P B 1
C510 C 0.47017(19) 0.47952(18) 0.00163(18) 0.0211(14) Uani 0.53 1 d G . P B 1
C410 C 0.42529(17) 0.45925(16) -0.04219(12) 0.0236(9) Uani 0.53 1 d G . P B 1
H410 H 0.4251 0.4768 -0.0734 0.028 Uiso 0.53 1 calc R U P B 1
C311 C 0.09679(13) 0.41997(12) -0.04663(8) 0.0244(6) Uani 0.7 1 d G U P F 1
H311 H 0.1117 0.4111 -0.0772 0.029 Uiso 0.7 1 calc R U P F 1
C411 C 0.05097(13) 0.46509(12) -0.04439(9) 0.0268(6) Uani 0.7 1 d G U P F 1
H411 H 0.0346 0.4870 -0.0734 0.032 Uiso 0.7 1 calc R U P F 1
C511 C 0.02909(14) 0.47809(12) 0.00036(11) 0.0267(9) Uani 0.7 1 d G U P F 1
C611 C 0.05302(16) 0.44597(15) 0.04287(9) 0.0302(9) Uani 0.7 1 d G U P F 1
H611 H 0.0381 0.4549 0.0735 0.036 Uiso 0.7 1 calc R U P F 1
C711 C 0.09884(15) 0.40085(14) 0.04063(9) 0.0261(9) Uani 0.7 1 d G U P F 1
H711 H 0.1152 0.3789 0.0697 0.031 Uiso 0.7 1 calc R U P F 1
C211 C 0.12072(12) 0.38785(11) -0.00412(11) 0.0196(8) Uani 0.7 1 d G U P F 1
H1E H 0.485(2) -0.150(2) -0.8911(19) 0.10(2) Uiso 1 1 d D . . . .
C4C2 C 0.52771(15) -0.11875(18) -0.62957(16) 0.0758(12) Uani 0.7 1 d DG U P B 1
C5C2 C 0.48268(18) -0.14028(16) -0.60463(10) 0.0611(11) Uani 0.7 1 d G U P B 1
H5C2 H 0.4943 -0.1458 -0.5692 0.073 Uiso 0.7 1 calc R U P B 1
C0C2 C 0.42065(17) -0.15371(15) -0.63156(12) 0.0544(10) Uani 0.7 1 d G U P B 1
C1C2 C 0.40365(16) -0.14561(17) -0.68344(12) 0.0670(11) Uani 0.7 1 d G U P B 1
C2C2 C 0.4487(2) -0.12409(19) -0.70839(10) 0.0753(13) Uani 0.7 1 d G U P B 1
H2C2 H 0.4371 -0.1186 -0.7438 0.090 Uiso 0.7 1 calc R U P B 1
C3C2 C 0.51071(19) -0.11066(18) -0.68146(16) 0.0780(13) Uani 0.7 1 d G U P B 1
H3C2 H 0.5415 -0.0959 -0.6985 0.094 Uiso 0.7 1 calc R U P B 1
H1B H 0.3929(14) 0.4152(13) 0.4624(12) 0.028(7) Uiso 1 1 d . . . . .
N1SB N 0.2630(6) -0.4352(6) -0.9606(5) 0.061(2) Uani 0.25 1 d D U P G -2
C3SB C 0.1961(7) -0.4270(8) -0.9573(7) 0.064(3) Uani 0.25 1 d D U P G -2
H3SM H 0.1683 -0.4496 -0.9870 0.096 Uiso 0.25 1 calc R U P G -2
H3SN H 0.1861 -0.3826 -0.9566 0.096 Uiso 0.25 1 calc R U P G -2
H3SO H 0.1891 -0.4434 -0.9260 0.096 Uiso 0.25 1 calc R U P G -2
C2SB C 0.2815(10) -0.4926(9) -0.9856(9) 0.083(4) Uani 0.25 1 d D U P G -2
H2SM H 0.2751 -0.5276 -0.9661 0.124 Uiso 0.25 1 calc R U P G -2
H2SN H 0.3266 -0.4896 -0.9872 0.124 Uiso 0.25 1 calc R U P G -2
H2SO H 0.2553 -0.4993 -1.0203 0.124 Uiso 0.25 1 calc R U P G -2
C1SB C 0.3118(6) -0.3931(7) -0.9477(6) 0.058(2) Uani 0.25 1 d D U P G -2
H1SB H 0.2992 -0.3549 -0.9328 0.069 Uiso 0.25 1 calc R U P G -2
N1S6 N -0.1161(5) 0.3837(4) -1.0711(3) 0.0437(15) Uani 0.45 1 d D U P H 2
C3SD C -0.0849(12) 0.3622(13) -1.1056(9) 0.049(3) Uani 0.25 1 d D U P I 1
H3SS H -0.0961 0.3963 -1.1276 0.073 Uiso 0.25 1 calc R U P I 1
H3ST H -0.1022 0.3228 -1.1244 0.073 Uiso 0.25 1 calc R U P I 1
H3SU H -0.0383 0.3598 -1.0953 0.073 Uiso 0.25 1 calc R U P I 1
O1S6 O -0.1370(4) 0.3740(3) -0.9933(3) 0.0693(16) Uani 0.45 1 d D U P H 2
C1S6 C -0.1035(5) 0.3642(4) -1.0247(4) 0.0524(16) Uani 0.45 1 d D U P H 2
H1S6 H -0.0659 0.3409 -1.0151 0.063 Uiso 0.45 1 calc R U P H 2
C2S6 C -0.1711(4) 0.4229(4) -1.0871(3) 0.0534(17) Uani 0.45 1 d D U P H 2
H2SP H -0.2054 0.4117 -1.0704 0.080 Uiso 0.45 1 calc R U P H 2
H2SQ H -0.1862 0.4165 -1.1243 0.080 Uiso 0.45 1 calc R U P H 2
H2SR H -0.1588 0.4668 -1.0773 0.080 Uiso 0.45 1 calc R U P H 2
C134 C -0.05058(11) 0.21084(11) -0.75023(8) 0.0256(4) Uani 1 1 d . U . . .
C144 C 0.00367(13) 0.22731(14) -0.76608(9) 0.0358(5) Uani 1 1 d . U . . .
H144 H 0.0407 0.2405 -0.7411 0.043 Uiso 1 1 calc R U . . .
C184 C -0.10503(13) 0.19652(15) -0.78766(10) 0.0389(6) Uani 1 1 d . U . . .
H184 H -0.1439 0.1878 -0.7779 0.047 Uiso 1 1 calc R U . . .
C174 C -0.10397(13) 0.19462(15) -0.83918(9) 0.0388(6) Uani 1 1 d . U . . .
H174 H -0.1420 0.1851 -0.8643 0.047 Uiso 1 1 calc R U . . .
C154 C 0.00582(13) 0.22517(15) -0.81728(9) 0.0370(6) Uani 1 1 d . U . . .
H154 H 0.0440 0.2365 -0.8270 0.044 Uiso 1 1 calc R U . . .
C11L C -0.10664(18) 0.2188(2) -0.67646(13) 0.0315(7) Uani 0.7 1 d D U P J 1
H11L H -0.1451 0.2280 -0.6993 0.038 Uiso 0.7 1 calc R U P J 1
C12L C -0.10634(19) 0.2153(2) -0.62516(14) 0.0344(7) Uani 0.7 1 d . U P J 1
H12L H -0.1438 0.2243 -0.6127 0.041 Uiso 0.7 1 calc R U P J 1
C74 C -0.0504(2) 0.1986(3) -0.59163(13) 0.0315(8) Uani 0.7 1 d . U P J 1
C84 C 0.00513(17) 0.1928(2) -0.60877(13) 0.0327(7) Uani 0.7 1 d . U P J 1
H84 H 0.0441 0.1857 -0.5857 0.039 Uiso 0.7 1 calc R U P J 1
C94 C 0.00413(17) 0.19758(19) -0.66002(12) 0.0296(6) Uani 0.7 1 d . U P J 1
H94 H 0.0430 0.1929 -0.6713 0.035 Uiso 0.7 1 calc R U P J 1
C104 C -0.05027(19) 0.2088(2) -0.69524(12) 0.0228(7) Uani 0.7 1 d D U P J 1
C7C1 C 0.5768(5) -0.1435(4) -0.6149(4) 0.043(2) Uani 0.3 1 d D U P D 3
H7C1 H 0.5405 -0.1718 -0.6326 0.052 Uiso 0.3 1 calc R U P D 3
C8C1 C 0.5604(7) -0.0766(5) -0.6278(4) 0.056(3) Uani 0.3 1 d D U P D 3
H8CD H 0.5210 -0.0646 -0.6169 0.085 Uiso 0.3 1 calc R U P D 3
H8CE H 0.5544 -0.0742 -0.6647 0.085 Uiso 0.3 1 calc R U P D 3
H8CF H 0.5953 -0.0482 -0.6099 0.085 Uiso 0.3 1 calc R U P D 3
C7D1 C 0.3430(5) -0.1214(5) -0.7130(5) 0.0497(18) Uani 0.3 1 d D U P C 3
H7D1 H 0.3269 -0.0851 -0.7326 0.060 Uiso 0.3 1 calc R U P C 3
C9D1 C 0.4029(5) -0.1425(5) -0.7306(5) 0.053(2) Uani 0.3 1 d D U P C 3
H9DD H 0.4331 -0.1074 -0.7258 0.080 Uiso 0.3 1 calc R U P C 3
H9DE H 0.3917 -0.1577 -0.7669 0.080 Uiso 0.3 1 calc R U P C 3
H9DF H 0.4224 -0.1761 -0.7105 0.080 Uiso 0.3 1 calc R U P C 3
C8D1 C 0.2913(6) -0.1705(5) -0.7267(5) 0.059(3) Uani 0.3 1 d D U P C 3
H8DD H 0.3099 -0.2115 -0.7210 0.088 Uiso 0.3 1 calc R U P C 3
H8DE H 0.2701 -0.1697 -0.7627 0.088 Uiso 0.3 1 calc R U P C 3
H8DF H 0.2602 -0.1624 -0.7052 0.088 Uiso 0.3 1 calc R U P C 3
C7C2 C 0.5967(4) -0.1006(3) -0.5997(3) 0.0903(15) Uani 0.7 1 d D U P B 1
H7C2 H 0.6194 -0.0843 -0.6248 0.108 Uiso 0.7 1 calc R U P B 1
C4M C 0.4505(2) 0.43576(19) -0.04305(14) 0.0225(9) Uani 0.47 1 d G U P B 2
H4M H 0.4612 0.4424 -0.0747 0.027 Uiso 0.47 1 calc R U P B 2
C5M C 0.4803(3) 0.4712(2) 0.0013(2) 0.0188(11) Uani 0.47 1 d G U P B 2
C6M C 0.4647(4) 0.4616(3) 0.04763(15) 0.0192(14) Uani 0.47 1 d G U P B 2
H6M H 0.4850 0.4858 0.0779 0.023 Uiso 0.47 1 calc R U P B 2
C7M C 0.4192(4) 0.4164(4) 0.04962(14) 0.0156(13) Uani 0.47 1 d G U P B 2
H7M H 0.4085 0.4098 0.0813 0.019 Uiso 0.47 1 calc R U P B 2
C2M C 0.3894(3) 0.3810(3) 0.00527(19) 0.0172(12) Uani 0.47 1 d G U P B 2
C3M C 0.4050(2) 0.39065(18) -0.04107(14) 0.0217(9) Uani 0.47 1 d G U P B 2
H3M H 0.3847 0.3664 -0.0714 0.026 Uiso 0.47 1 calc R U P B 2
C68A C 0.0728(2) 0.03957(19) 0.04373(15) 0.0221(9) Uani 0.47 1 d G U P X 2
H68A H 0.0717 0.0198 0.0738 0.026 Uiso 0.47 1 calc R U P X 2
C58A C 0.0298(2) 0.0213(2) -0.0017(2) 0.0207(12) Uani 0.47 1 d G U P X 2
C48A C 0.0314(3) 0.0502(3) -0.04567(15) 0.0159(12) Uani 0.47 1 d G U P X 2
H48A H 0.0020 0.0377 -0.0767 0.019 Uiso 0.47 1 calc R U P X 2
C38A C 0.0760(3) 0.0975(3) -0.04423(16) 0.0134(12) Uani 0.47 1 d G U P X 2
H38A H 0.0771 0.1173 -0.0743 0.016 Uiso 0.47 1 calc R U P X 2
C28A C 0.1189(2) 0.1158(2) 0.0012(2) 0.0149(12) Uani 0.47 1 d G U P X 2
C78A C 0.11734(18) 0.08680(19) 0.04517(15) 0.0209(9) Uani 0.47 1 d G U P X 2
H78A H 0.1467 0.0993 0.0762 0.025 Uiso 0.47 1 calc R U P X 2
C76A C -0.1890(4) 0.3475(4) -0.1872(2) 0.0326(18) Uani 0.2 1 d G U P E 2
H76A H -0.1602 0.3395 -0.1564 0.039 Uiso 0.2 1 calc R U P E 2
C26A C -0.1857(4) 0.3134(4) -0.2328(3) 0.0249(19) Uani 0.2 1 d DG U P E 2
C36A C -0.2279(4) 0.3251(4) -0.2778(2) 0.0239(16) Uani 0.2 1 d G U P E 2
H36A H -0.2256 0.3019 -0.3090 0.029 Uiso 0.2 1 calc R U P E 2
C46A C -0.2734(4) 0.3709(4) -0.2773(2) 0.0242(17) Uani 0.2 1 d G U P E 2
H46A H -0.3022 0.3789 -0.3081 0.029 Uiso 0.2 1 calc R U P E 2
C56A C -0.2767(4) 0.4050(4) -0.2317(3) 0.024(2) Uani 0.2 1 d G U P E 2
C66A C -0.2346(4) 0.3932(4) -0.1866(2) 0.0322(17) Uani 0.2 1 d G U P E 2
H66A H -0.2369 0.4165 -0.1554 0.039 Uiso 0.2 1 calc R U P E 2
C6K C 0.0631(3) 0.4602(3) 0.04063(19) 0.0182(14) Uani 0.3 1 d G U P F 2
H6K H 0.0606 0.4818 0.0724 0.022 Uiso 0.3 1 calc R U P F 2
C7K C 0.1102(3) 0.4165(3) 0.0384(2) 0.0156(14) Uani 0.3 1 d G U P F 2
H7K H 0.1399 0.4082 0.0687 0.019 Uiso 0.3 1 calc R U P F 2
C2K C 0.1139(2) 0.3849(2) -0.0082(2) 0.0156(16) Uani 0.3 1 d G U P F 2
C3K C 0.0705(3) 0.3971(3) -0.05244(19) 0.0223(12) Uani 0.3 1 d G U P F 2
H3K H 0.0730 0.3755 -0.0842 0.027 Uiso 0.3 1 calc R U P F 2
C4K C 0.0234(3) 0.4408(3) -0.05020(19) 0.0246(12) Uani 0.3 1 d G U P F 2
H4K H -0.0063 0.4492 -0.0805 0.029 Uiso 0.3 1 calc R U P F 2
C5K C 0.0197(3) 0.4724(3) -0.0037(2) 0.0182(15) Uani 0.3 1 d G U P F 2
C69 C 0.4388(3) 0.0447(3) -0.04230(14) 0.0221(11) Uani 0.53 1 d G U P U 2
H69 H 0.4437 0.0270 -0.0748 0.027 Uiso 0.53 1 calc R U P U 2
C79 C 0.3920(3) 0.0884(2) -0.03903(15) 0.0184(11) Uani 0.53 1 d G U P U 2
H79 H 0.3649 0.1007 -0.0693 0.022 Uiso 0.53 1 calc R U P U 2
C29 C 0.38470(18) 0.11428(18) 0.00851(19) 0.0185(13) Uani 0.53 1 d G U P U 2
C39 C 0.42429(18) 0.09636(17) 0.05278(14) 0.0217(9) Uani 0.53 1 d G U P U 2
H39 H 0.4193 0.1140 0.0853 0.026 Uiso 0.53 1 calc R U P U 2
C49 C 0.47112(17) 0.05260(18) 0.04951(14) 0.0254(9) Uani 0.53 1 d G U P U 2
H49 H 0.4982 0.0403 0.0798 0.030 Uiso 0.53 1 calc R U P U 2
C59 C 0.4784(2) 0.0268(2) 0.00197(17) 0.0209(11) Uani 0.53 1 d G U P U 2
H1A H 0.3386(17) 0.4044(17) 0.3758(14) 0.043(10) Uiso 1 1 d . . . . .
C1E C 0.5660(2) -0.0895(3) -0.8293(2) 0.0330(18) Uani 0.6 1 d . U P S 2
H1EA H 0.5861 -0.1227 -0.8449 0.040 Uiso 0.6 1 calc R U P S 2
C3E C 0.5729(3) 0.0018(3) -0.7723(3) 0.0484(12) Uani 0.6 1 d . U P S 2
H3E H 0.5976 0.0319 -0.7483 0.058 Uiso 0.6 1 calc R U P S 2
C2E C 0.6033(3) -0.0480(3) -0.7938(3) 0.0378(13) Uani 0.6 1 d . U P S 2
C4E C 0.5072(3) 0.0076(3) -0.7859(3) 0.0521(13) Uani 0.6 1 d . U P S 2
H4E H 0.4877 0.0416 -0.7707 0.063 Uiso 0.6 1 calc R U P S 2
C5E C 0.4686(3) -0.0360(3) -0.8217(3) 0.0459(13) Uani 0.6 1 d . U P S 2
C6E1 C 0.4015(8) -0.0278(8) -0.8524(5) 0.057(3) Uani 0.4 1 d . U P S 1
H6EA H 0.3917 -0.0375 -0.8896 0.086 Uiso 0.4 1 calc R U P S 1
H6EB H 0.3854 0.0135 -0.8441 0.086 Uiso 0.4 1 calc R U P S 1
H6EC H 0.3811 -0.0591 -0.8364 0.086 Uiso 0.4 1 calc R U P S 1
C6E C 0.3977(5) -0.0284(6) -0.8329(4) 0.060(2) Uani 0.6 1 d . U P S 2
H6ED H 0.3830 -0.0178 -0.8682 0.090 Uiso 0.6 1 calc R U P S 2
H6EE H 0.3867 0.0051 -0.8094 0.090 Uiso 0.6 1 calc R U P S 2
H6EF H 0.3770 -0.0674 -0.8283 0.090 Uiso 0.6 1 calc R U P S 2
C7G1 C -0.0054(4) 0.3812(5) -0.4721(4) 0.0616(17) Uani 0.5 1 d D U P E 2
H7G1 H -0.0124 0.3596 -0.5073 0.074 Uiso 0.5 1 calc R U P E 2
C1G1 C -0.1697(4) 0.2916(5) -0.4336(4) 0.0385(14) Uani 0.5 1 d . U P E 2
C2G1 C -0.1133(4) 0.3071(4) -0.3978(3) 0.0363(14) Uani 0.5 1 d . U P E 2
H2G1 H -0.1104 0.2977 -0.3635 0.044 Uiso 0.5 1 calc R U P E 2
C3G1 C -0.0616(4) 0.3353(4) -0.4100(3) 0.0405(14) Uani 0.5 1 d . U P E 2
H3G1 H -0.0243 0.3444 -0.3841 0.049 Uiso 0.5 1 calc R U P E 2
C4G1 C -0.0628(4) 0.3507(4) -0.4588(3) 0.0452(13) Uani 0.5 1 d D U P E 2
C5G1 C -0.1196(4) 0.3357(5) -0.4955(3) 0.0433(16) Uani 0.5 1 d . U P E 2
H5G1 H -0.1219 0.3452 -0.5297 0.052 Uiso 0.5 1 calc R U P E 2
C0G1 C -0.1725(4) 0.3073(5) -0.4837(3) 0.0377(15) Uani 0.5 1 d D U P E 2
C6G1 C -0.2257(5) 0.2609(5) -0.4219(4) 0.041(2) Uani 0.5 1 d . U P E 2
H6GD H -0.2344 0.2209 -0.4425 0.062 Uiso 0.5 1 calc R U P E 2
H6GE H -0.2629 0.2876 -0.4299 0.062 Uiso 0.5 1 calc R U P E 2
H6GF H -0.2171 0.2540 -0.3855 0.062 Uiso 0.5 1 calc R U P E 2
C7G C -0.0239(5) 0.3900(5) -0.4587(4) 0.076(2) Uani 0.5 1 d D U P E 1
H7G H -0.0470 0.4210 -0.4813 0.091 Uiso 0.5 1 calc R U P E 1
C2F1 C -0.1342(5) -0.0049(6) -0.4769(4) 0.0536(19) Uani 0.2 1 d DG U P A -1
C3F1 C -0.0686(5) -0.0130(6) -0.4683(3) 0.055(2) Uani 0.2 1 d DG U P A -1
H3F1 H -0.0453 -0.0207 -0.4353 0.066 Uiso 0.2 1 calc R U P A -1
C4F1 C -0.0372(4) -0.0098(6) -0.5082(4) 0.055(2) Uani 0.2 1 d DG U P A -1
H4F1 H 0.0076 -0.0154 -0.5023 0.066 Uiso 0.2 1 calc R U P A -1
C5F1 C -0.0712(5) 0.0014(6) -0.5566(4) 0.057(2) Uani 0.2 1 d DG U P A -1
C0F1 C -0.1368(5) 0.0095(6) -0.5651(3) 0.056(2) Uani 0.2 1 d DG U P A -1
C1F1 C -0.1683(4) 0.0063(6) -0.5253(4) 0.054(2) Uani 0.2 1 d DG U P A -1
H1F1 H -0.2131 0.0118 -0.5311 0.064 Uiso 0.2 1 calc R U P A -1
O1F1 O -0.1630(7) 0.0201(7) -0.6086(6) 0.061(2) Uani 0.2 1 d . U P A -1
H1FA H -0.2028 0.0183 -0.6117 0.091 Uiso 0.2 1 calc R U P A -1
C6F1 C -0.0356(9) 0.0157(10) -0.5999(7) 0.059(3) Uani 0.2 1 d D U P A -1
H6FD H -0.0185 0.0585 -0.5935 0.088 Uiso 0.2 1 calc R U P A -1
H6FE H -0.0656 0.0109 -0.6331 0.088 Uiso 0.2 1 calc R U P A -1
H6FF H -0.0005 -0.0134 -0.6000 0.088 Uiso 0.2 1 calc R U P A -1
C8G1 C 0.0506(4) 0.3471(5) -0.4523(5) 0.090(3) Uani 0.5 1 d D U P E 2
H8GA H 0.0473 0.3325 -0.4194 0.134 Uiso 0.5 1 calc R U P E 2
H8GB H 0.0884 0.3743 -0.4474 0.134 Uiso 0.5 1 calc R U P E 2
H8GC H 0.0543 0.3113 -0.4765 0.134 Uiso 0.5 1 calc R U P E 2
C9G1 C -0.0194(5) 0.4427(5) -0.4896(6) 0.113(3) Uani 0.5 1 d D U P E 2
H9GA H -0.0472 0.4386 -0.5238 0.169 Uiso 0.5 1 calc R U P E 2
H9GB H 0.0204 0.4640 -0.4908 0.169 Uiso 0.5 1 calc R U P E 2
H9GC H -0.0409 0.4669 -0.4659 0.169 Uiso 0.5 1 calc R U P E 2
C9G C 0.0057(6) 0.4323(6) -0.4144(5) 0.118(3) Uani 0.5 1 d D U P E 1
H9GD H -0.0264 0.4606 -0.4049 0.176 Uiso 0.5 1 calc R U P E 1
H9GE H 0.0399 0.4566 -0.4230 0.176 Uiso 0.5 1 calc R U P E 1
H9GF H 0.0235 0.4081 -0.3856 0.176 Uiso 0.5 1 calc R U P E 1
C8G C 0.0137(6) 0.3566(6) -0.4958(5) 0.106(3) Uani 0.5 1 d D U P E 1
H8GD H 0.0093 0.3114 -0.4952 0.158 Uiso 0.5 1 calc R U P E 1
H8GE H 0.0588 0.3689 -0.4851 0.158 Uiso 0.5 1 calc R U P E 1
H8GF H -0.0032 0.3682 -0.5305 0.158 Uiso 0.5 1 calc R U P E 1
C8F1 C -0.2298(8) 0.0231(8) -0.4377(8) 0.056(3) Uani 0.2 1 d D U P A -1
H8FD H -0.2272 0.0614 -0.4543 0.084 Uiso 0.2 1 calc R U P A -1
H8FE H -0.2388 0.0335 -0.4037 0.084 Uiso 0.2 1 calc R U P A -1
H8FF H -0.2639 -0.0040 -0.4584 0.084 Uiso 0.2 1 calc R U P A -1
C9F1 C -0.1764(10) -0.0759(7) -0.4205(8) 0.062(4) Uani 0.2 1 d D U P A -1
H9FD H -0.2075 -0.0972 -0.4489 0.094 Uiso 0.2 1 calc R U P A -1
H9FE H -0.1926 -0.0752 -0.3891 0.094 Uiso 0.2 1 calc R U P A -1
H9FF H -0.1360 -0.0981 -0.4160 0.094 Uiso 0.2 1 calc R U P A -1
C85 C -0.3134(3) -0.1037(3) -0.2276(2) 0.0198(12) Uani 0.5 1 d G U P T 2
C95 C -0.3489(2) -0.1335(2) -0.27268(19) 0.0177(9) Uani 0.5 1 d G U P T 2
H95 H -0.3402 -0.1248 -0.3046 0.021 Uiso 0.5 1 calc R U P T 2
C105 C -0.3970(2) -0.1759(2) -0.2711(2) 0.0164(10) Uani 0.5 1 d G U P T 2
H105 H -0.4212 -0.1962 -0.3019 0.020 Uiso 0.5 1 calc R U P T 2
C115 C -0.4097(3) -0.1885(3) -0.2243(3) 0.0183(13) Uani 0.5 1 d G U P T 2
C125 C -0.3743(4) -0.1588(4) -0.1792(2) 0.0183(14) Uani 0.5 1 d G U P T 2
H125 H -0.3829 -0.1674 -0.1473 0.022 Uiso 0.5 1 calc R U P T 2
C135 C -0.3261(4) -0.1163(4) -0.18085(19) 0.0220(15) Uani 0.5 1 d G U P T 2
H135 H -0.3019 -0.0960 -0.1500 0.026 Uiso 0.5 1 calc R U P T 2
N1S7 N -0.3841(6) 0.1040(5) -0.6379(5) 0.0376(17) Uani 0.2 1 d . U P A -1
C1S7 C -0.3365(7) 0.0699(6) -0.6371(5) 0.0363(18) Uani 0.2 1 d . U P A -1
H1S7 H -0.3441 0.0315 -0.6578 0.044 Uiso 0.2 1 calc R U P A -1
O1S7 O -0.2796(5) 0.0798(5) -0.6122(4) 0.0405(19) Uani 0.2 1 d . U P A -1
C3S7 C -0.4448(8) 0.0897(9) -0.6692(6) 0.051(3) Uani 0.2 1 d . U P A -1
H3SV H -0.4557 0.1208 -0.6940 0.076 Uiso 0.2 1 calc R U P A -1
H3SW H -0.4766 0.0900 -0.6479 0.076 Uiso 0.2 1 calc R U P A -1
H3SX H -0.4443 0.0484 -0.6873 0.076 Uiso 0.2 1 calc R U P A -1
C2S7 C -0.3804(8) 0.1651(7) -0.6120(6) 0.043(2) Uani 0.2 1 d . U P A -1
H2SV H -0.3776 0.1619 -0.5754 0.065 Uiso 0.2 1 calc R U P A -1
H2SW H -0.4187 0.1881 -0.6260 0.065 Uiso 0.2 1 calc R U P A -1
H2SX H -0.3425 0.1871 -0.6168 0.065 Uiso 0.2 1 calc R U P A -1
C7F1 C -0.1658(8) -0.0109(8) -0.4321(7) 0.056(2) Uani 0.2 1 d D U P A -1
H7F1 H -0.1364 0.0100 -0.4012 0.067 Uiso 0.2 1 calc R U P A -1
O1SB O 0.3648(10) -0.3915(8) -0.9502(9) 0.053(4) Uani 0.25 1 d . U P G -2
C9H1 C -0.0996(11) 0.4091(13) -0.7962(11) 0.081(4) Uani 0.214(8) 1 d . U P Y 2
H9HD H -0.0733 0.3988 -0.7635 0.121 Uiso 0.214(8) 1 calc R U P Y 2
H9HE H -0.1021 0.3732 -0.8216 0.121 Uiso 0.214(8) 1 calc R U P Y 2
H9HF H -0.1425 0.4197 -0.7918 0.121 Uiso 0.214(8) 1 calc R U P Y 2
C8H1 C -0.1067(9) 0.4651(15) -0.8732(10) 0.079(4) Uani 0.214(8) 1 d . U P Y 2
H8HD H -0.1089 0.4218 -0.8878 0.118 Uiso 0.214(8) 1 calc R U P Y 2
H8HE H -0.0859 0.4909 -0.8934 0.118 Uiso 0.214(8) 1 calc R U P Y 2
H8HF H -0.1499 0.4801 -0.8737 0.118 Uiso 0.214(8) 1 calc R U P Y 2
C4I C -0.3313(2) 0.2286(3) -0.94505(17) 0.0398(13) Uani 0.45 1 d G U P W 2
H4I H -0.3625 0.2213 -0.9259 0.048 Uiso 0.45 1 calc R U P W 2
C5I C -0.2755(3) 0.2617(3) -0.92196(13) 0.0349(12) Uani 0.45 1 d G U P W 2
C0I C -0.2299(2) 0.2724(3) -0.95005(18) 0.0349(12) Uani 0.45 1 d DG U P W 2
C1I C -0.2400(2) 0.2500(2) -1.00123(17) 0.0341(11) Uani 0.45 1 d G U P W 2
H1IA H -0.2088 0.2573 -1.0204 0.041 Uiso 0.45 1 calc R U P W 2
C2I C -0.2957(2) 0.2169(2) -1.02432(12) 0.0369(11) Uani 0.45 1 d G U P W 2
C3I C -0.34135(19) 0.2062(2) -0.99623(17) 0.0415(12) Uani 0.45 1 d G U P W 2
H3I H -0.3794 0.1836 -1.0120 0.050 Uiso 0.45 1 calc R U P W 2
C7I C -0.3092(3) 0.1952(4) -1.0815(2) 0.0436(12) Uani 0.45 1 d D U P W 2
H7I H -0.3503 0.1709 -1.0890 0.052 Uiso 0.45 1 calc R U P W 2
N1SC N -0.2207(7) 0.0337(7) -1.0005(5) 0.058(3) Uani 0.2 1 d D U P K -2
C1SC C -0.1700(7) 0.0477(8) -0.9655(6) 0.062(3) Uani 0.2 1 d D U P K -2
H1SC H -0.1572 0.0140 -0.9453 0.074 Uiso 0.2 1 calc R U P K -2
C2SC C -0.2588(10) -0.0162(9) -1.0256(9) 0.082(4) Uani 0.2 1 d D U P K -2
H2SY H -0.2375 -0.0385 -1.0504 0.122 Uiso 0.2 1 calc R U P K -2
H H -0.2998 -0.0008 -1.0436 0.122 Uiso 0.2 1 calc R U P K -2
HA H -0.2662 -0.0444 -1.0007 0.122 Uiso 0.2 1 calc R U P K -2
O1SC O -0.1365(8) 0.0903(7) -0.9524(7) 0.046(3) Uani 0.2 1 d D U P K -2
C3SC C -0.2306(11) 0.0814(9) -1.0389(8) 0.080(4) Uani 0.2 1 d D U P K -2
H3SY H -0.2123 0.1215 -1.0223 0.120 Uiso 0.2 1 calc R U P K -2
HB H -0.2763 0.0857 -1.0526 0.120 Uiso 0.2 1 calc R U P K -2
HC H -0.2095 0.0680 -1.0668 0.120 Uiso 0.2 1 calc R U P K -2
C8I1 C -0.3261(6) 0.2170(6) -1.1236(5) 0.040(2) Uani 0.25 1 d D U P Z 1
H8ID H -0.3596 0.1869 -1.1217 0.061 Uiso 0.25 1 calc R U P Z 1
H8IE H -0.3178 0.2133 -1.1581 0.061 Uiso 0.25 1 calc R U P Z 1
H8IF H -0.3401 0.2593 -1.1156 0.061 Uiso 0.25 1 calc R U P Z 1
C8I C -0.3188(4) 0.2453(4) -1.1151(3) 0.0533(18) Uani 0.45 1 d D U P W 2
H8IA H -0.3468 0.2764 -1.1030 0.080 Uiso 0.45 1 calc R U P W 2
H8IB H -0.3386 0.2284 -1.1499 0.080 Uiso 0.45 1 calc R U P W 2
H8IC H -0.2776 0.2649 -1.1149 0.080 Uiso 0.45 1 calc R U P W 2
C9I C -0.2593(6) 0.1505(6) -1.0956(4) 0.067(3) Uani 0.45 1 d D U P W 2
H9IA H -0.2179 0.1723 -1.0894 0.100 Uiso 0.45 1 calc R U P W 2
H9IB H -0.2721 0.1354 -1.1318 0.100 Uiso 0.45 1 calc R U P W 2
H9IC H -0.2558 0.1152 -1.0746 0.100 Uiso 0.25 1 calc R U P W 2
C6I1 C -0.2750(10) 0.2886(12) -0.8765(8) 0.035(2) Uani 0.25 1 d . U P Z 1
H6ID H -0.2436 0.2687 -0.8510 0.053 Uiso 0.25 1 calc R U P Z 1
H6IE H -0.3180 0.2793 -0.8720 0.053 Uiso 0.25 1 calc R U P Z 1
H6IF H -0.2674 0.3338 -0.8720 0.053 Uiso 0.25 1 calc R U P Z 1
O1I1 O -0.1693 0.3085 -0.9172 0.032(2) Uani 0.25 1 d . U P Z 1
H1IB H -0.1383 0.3110 -0.9314 0.048 Uiso 0.25 1 d . U P L 1
O1SD O -0.0984(6) 0.3628(6) -0.9751(4) 0.066(3) Uani 0.25 1 d D U P I 1
N1SD N -0.1117(8) 0.3735(9) -1.0601(6) 0.049(3) Uani 0.25 1 d D U P I 1
C3S6 C -0.0735(5) 0.3722(5) -1.1062(5) 0.039(2) Uani 0.45 1 d D U P H 2
H3SP H -0.0340 0.3540 -1.0883 0.058 Uiso 0.45 1 calc R U P H 2
H3SQ H -0.0635 0.4115 -1.1188 0.058 Uiso 0.45 1 calc R U P H 2
H3SR H -0.0943 0.3432 -1.1351 0.058 Uiso 0.45 1 calc R U P H 2
C1SD C -0.0776(8) 0.3640(8) -1.0129(5) 0.051(3) Uani 0.25 1 d D U P I 1
H1SD H -0.0331 0.3576 -1.0094 0.061 Uiso 0.25 1 calc R U P I 1
C2SD C -0.1779(7) 0.3896(8) -1.0694(7) 0.060(3) Uani 0.25 1 d D U P I 1
H2SS H -0.1816 0.4340 -1.0596 0.090 Uiso 0.25 1 calc R U P I 1
H2ST H -0.1999 0.3651 -1.0491 0.090 Uiso 0.25 1 calc R U P I 1
H2SU H -0.1972 0.3805 -1.1058 0.090 Uiso 0.25 1 calc R U P I 1
C17A C 0.4317(6) -0.3256(5) -0.8329(4) 0.035(2) Uani 0.3 1 d D U P M 1
H17A H 0.3972 -0.3478 -0.8555 0.043 Uiso 0.3 1 calc R U P M 1
C18A C 0.4375(6) -0.3247(5) -0.7812(4) 0.035(2) Uani 0.3 1 d D U P M 1
H18A H 0.4064 -0.3482 -0.7701 0.042 Uiso 0.3 1 calc R U P M 1
C13A C 0.4823(7) -0.2945(7) -0.7440(4) 0.028(2) Uani 0.3 1 d D U P M 1
C16A C 0.4753(7) -0.2948(7) -0.8518(4) 0.030(2) Uani 0.3 1 d D U P M 1
C61A C 0.4354 -0.2998 -0.5158 0.029(2) Uani 0.3 1 d . U P R 3
O2 O 0.1575(5) 0.1657(6) 0.2728(4) 0.052(3) Uani 0.6 1 d D U P M -2
C1S2 C 0.1316(4) 0.1256(3) 0.2898(3) 0.0796(17) Uani 0.6 1 d D U P M -2
H1S2 H 0.1489 0.1224 0.3251 0.096 Uiso 0.6 1 calc R U P M -2
N1S2 N 0.0857(5) 0.0857(4) 0.2712(4) 0.0846(18) Uani 0.6 1 d D U P M -2
C2S2 C 0.0703(6) 0.0832(5) 0.2148(4) 0.107(3) Uani 0.6 1 d D U P M -2
H2SZ H 0.0969 0.1138 0.2035 0.161 Uiso 0.6 1 calc R U P M -2
HD H 0.0252 0.0928 0.2028 0.161 Uiso 0.6 1 calc R U P M -2
HE H 0.0785 0.0414 0.2006 0.161 Uiso 0.6 1 calc R U P M -2
C3S2 C 0.0477(5) 0.0484(4) 0.2832(5) 0.109(3) Uani 0.6 1 d D U P M -2
H3SZ H 0.0662 0.0346 0.3170 0.163 Uiso 0.6 1 calc R U P M -2
HF H 0.0400 0.0122 0.2579 0.163 Uiso 0.6 1 calc R U P M -2
HG H 0.0073 0.0691 0.2842 0.163 Uiso 0.6 1 calc R U P M -2
O1SA O 0.1576(5) 0.1624(6) 0.2739(5) 0.026(2) Uani 0.4 1 d D U P N -1
C1SA C 0.1235(4) 0.1313(3) 0.2435(4) 0.0550(17) Uani 0.4 1 d D U P N -1
H1SA H 0.1233 0.1382 0.2090 0.066 Uiso 0.4 1 calc R U P N -1
N1SA N 0.0838(5) 0.0866(5) 0.2501(5) 0.068(2) Uani 0.4 1 d D U P N -1
C3SA C 0.1006(7) 0.0724(6) 0.3045(6) 0.089(3) Uani 0.4 1 d D U P N -1
H3S H 0.1460 0.0815 0.3184 0.134 Uiso 0.4 1 calc R U P N -1
HH H 0.0917 0.0283 0.3068 0.134 Uiso 0.4 1 calc R U P N -1
HI H 0.0752 0.0981 0.3243 0.134 Uiso 0.4 1 calc R U P N -1
C2SA C 0.0421(7) 0.0575(6) 0.2056(6) 0.105(4) Uani 0.4 1 d D U P N -1
H2S H -0.0015 0.0715 0.2046 0.157 Uiso 0.4 1 calc R U P N -1
HJ H 0.0436 0.0122 0.2067 0.157 Uiso 0.4 1 calc R U P N -1
HK H 0.0557 0.0690 0.1750 0.157 Uiso 0.4 1 calc R U P N -1
C3 C -0.1069(3) 0.1890(4) -0.6813(3) 0.0428(17) Uani 0.3 1 d G U P J -1
H3 H -0.1429 0.1752 -0.7072 0.051 Uiso 0.3 1 calc R U P J -1
C2 C -0.1088(3) 0.1873(4) -0.6301(3) 0.0414(17) Uani 0.3 1 d G U P J -1
H2 H -0.1460 0.1722 -0.6209 0.050 Uiso 0.3 1 calc R U P J -1
C7L C -0.0562(4) 0.2076(4) -0.5923(2) 0.0364(19) Uani 0.3 1 d G U P J -1
C8L C -0.0018(3) 0.2296(4) -0.6056(2) 0.0372(15) Uani 0.3 1 d G U P J -1
H8L H 0.0342 0.2435 -0.5798 0.045 Uiso 0.3 1 calc R U P J -1
C9L C 0.0001(3) 0.2314(4) -0.6569(3) 0.0373(15) Uani 0.3 1 d G U P J -1
H9L H 0.0373 0.2465 -0.6660 0.045 Uiso 0.3 1 calc R U P J -1
C10L C -0.0525(4) 0.2111(5) -0.6947(2) 0.0376(19) Uani 0.3 1 d G U P J -1
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 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3195 1.4276 '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
O45 Zn2 O22 162.15(6) 1_655 . ?
O45 Zn2 N41 99.19(6) 1_655 1_556 ?
O22 Zn2 N41 98.64(6) . 1_556 ?
O45 Zn2 O23 88.34(7) 1_655 . ?
O22 Zn2 O23 87.62(7) . . ?
N41 Zn2 O23 99.97(7) 1_556 . ?
O45 Zn2 O46 89.17(7) 1_655 1_645 ?
O22 Zn2 O46 87.40(7) . 1_645 ?
N41 Zn2 O46 104.27(6) 1_556 1_645 ?
O23 Zn2 O46 155.71(6) . 1_645 ?
O45 Zn2 Zn1 84.64(4) 1_655 . ?
O22 Zn2 Zn1 77.55(4) . . ?
N41 Zn2 Zn1 172.05(5) 1_556 . ?
O23 Zn2 Zn1 73.06(5) . . ?
O46 Zn2 Zn1 82.66(4) 1_645 . ?
O25 Zn4 O42 164.08(7) . 1_565 ?
O25 Zn4 N44 98.37(7) . 1_556 ?
O42 Zn4 N44 97.55(6) 1_565 1_556 ?
O25 Zn4 O43 87.02(8) . . ?
O42 Zn4 O43 90.65(7) 1_565 . ?
N44 Zn4 O43 99.81(7) 1_556 . ?
O25 Zn4 O26 85.94(8) . . ?
O42 Zn4 O26 90.31(7) 1_565 . ?
N44 Zn4 O26 102.31(7) 1_556 . ?
O43 Zn4 O26 157.53(7) . . ?
O25 Zn4 Zn3 78.59(5) . . ?
O42 Zn4 Zn3 85.57(4) 1_565 . ?
N44 Zn4 Zn3 172.38(5) 1_556 . ?
O43 Zn4 Zn3 87.08(4) . . ?
O26 Zn4 Zn3 70.62(5) . . ?
O15 Zn3 O16 89.90(7) . . ?
O15 Zn3 N14 111.19(6) . . ?
O16 Zn3 N14 104.50(6) . . ?
O15 Zn3 O33 89.62(7) . . ?
O16 Zn3 O33 161.44(7) . . ?
N14 Zn3 O33 92.95(6) . . ?
O15 Zn3 O32 154.69(6) . 1_565 ?
O16 Zn3 O32 85.50(7) . 1_565 ?
N14 Zn3 O32 94.04(5) . 1_565 ?
O33 Zn3 O32 87.03(7) . 1_565 ?
O15 Zn3 Zn4 81.08(5) . . ?
O16 Zn3 Zn4 89.40(5) . . ?
N14 Zn3 Zn4 161.08(3) . . ?
O33 Zn3 Zn4 72.20(4) . . ?
O32 Zn3 Zn4 74.01(4) 1_565 . ?
O13 Zn1 N11 101.18(6) . . ?
O13 Zn1 O36 163.67(7) . 1_645 ?
N11 Zn1 O36 95.09(6) . 1_645 ?
O13 Zn1 O35 88.98(7) . 1_655 ?
N11 Zn1 O35 93.42(6) . 1_655 ?
O36 Zn1 O35 88.66(8) 1_645 1_655 ?
O13 Zn1 O12 87.83(8) . . ?
N11 Zn1 O12 109.38(6) . . ?
O36 Zn1 O12 88.10(8) 1_645 . ?
O35 Zn1 O12 157.17(6) 1_655 . ?
O13 Zn1 Zn2 86.69(5) . . ?
N11 Zn1 Zn2 165.83(3) . . ?
O36 Zn1 Zn2 77.09(5) 1_645 . ?
O35 Zn1 Zn2 74.80(4) 1_655 . ?
O12 Zn1 Zn2 82.44(5) . . ?
N17 Zn5 O110 100.37(5) . . ?
N17 Zn5 O18 98.70(6) . . ?
O110 Zn5 O18 160.91(6) . . ?
N17 Zn5 O111 99.28(6) . . ?
O110 Zn5 O111 87.65(7) . . ?
O18 Zn5 O111 88.39(8) . . ?
N17 Zn5 O19 104.93(6) . . ?
O110 Zn5 O19 88.84(7) . . ?
O18 Zn5 O19 87.14(8) . . ?
O111 Zn5 O19 155.77(6) . . ?
N17 Zn5 Zn6 170.43(4) . . ?
O110 Zn5 Zn6 82.37(4) . . ?
O18 Zn5 Zn6 78.65(5) . . ?
O111 Zn5 Zn6 71.57(4) . . ?
O19 Zn5 Zn6 84.21(4) . . ?
O28 Zn6 O29 88.00(8) . . ?
O28 Zn6 O210 157.23(7) . . ?
O29 Zn6 O210 88.54(10) . . ?
O28 Zn6 N47 104.44(6) . 1_554 ?
O29 Zn6 N47 98.93(7) . 1_554 ?
O210 Zn6 N47 98.33(7) . 1_554 ?
O28 Zn6 O211 89.01(9) . . ?
O29 Zn6 O211 162.06(7) . . ?
O210 Zn6 O211 87.40(11) . . ?
N47 Zn6 O211 98.94(7) 1_554 . ?
O28 Zn6 Zn5 80.52(5) . . ?
O29 Zn6 Zn5 74.73(5) . . ?
O210 Zn6 Zn5 76.86(5) . . ?
N47 Zn6 Zn5 171.98(5) 1_554 . ?
O211 Zn6 Zn5 87.33(5) . . ?
C142 O32 Zn3 133.45(13) . 1_545 ?
C185 O45 Zn2 121.42(13) . 1_455 ?
C12 O22 Zn2 130.56(14) . . ?
C142 O42 Zn4 120.68(13) . 1_545 ?
C0B O1B H1B 105(2) . . ?
C110 O110 Zn5 123.57(13) . . ?
C185 O35 Zn1 133.35(13) . 1_455 ?
C146 O46 Zn2 122.92(13) . 1_465 ?
C15 O25 Zn4 128.67(14) . . ?
C15 O15 Zn3 125.54(14) . . ?
C143 O33 Zn3 137.36(14) . . ?
C18 O28 Zn6 126.55(13) . . ?
C12 O12 Zn1 123.49(14) . . ?
C0A O1A H1A 108(3) . . ?
C13 O23 Zn2 135.62(14) . . ?
C18 O18 Zn5 127.96(13) . . ?
C143 O43 Zn4 117.38(13) . . ?
C19 O19 Zn5 120.71(13) . . ?
C146 O36 Zn1 131.64(14) . 1_465 ?
C11 N11 C51 120.0 . . ?
C11 N11 Zn1 120.63(6) . . ?
C51 N11 Zn1 118.33(6) . . ?
C21 C11 N11 120.0 . . ?
C21 C11 H11 120.0 . . ?
N11 C11 H11 120.0 . . ?
C11 C21 C31 120.0 . . ?
C11 C21 H21 120.0 . . ?
C31 C21 H21 120.0 . . ?
C21 C31 C41 120.0 . . ?
C21 C31 C61 118.45(19) . . ?
C41 C31 C61 120.7(2) . . ?
C21 C31 C61A 110.92(9) . . ?
C41 C31 C61A 128.99(9) . . ?
C51 C41 C31 120.0 . . ?
C51 C41 H41 120.0 . . ?
C31 C41 H41 120.0 . . ?
C41 C51 N11 120.0 . . ?
C41 C51 H51 120.0 . . ?
N11 C51 H51 120.0 . . ?
C111 O111 Zn5 138.56(14) . . ?
C16 O16 Zn3 115.95(14) . . ?
C231 N41 C221 118.45(17) . . ?
C231 N41 Zn2 119.40(13) . 1_554 ?
C221 N41 Zn2 122.12(14) . 1_554 ?
C16 O26 Zn4 137.74(15) . . ?
C237 N47 C227 118.64(16) . . ?
C237 N47 Zn6 120.66(12) . 1_556 ?
C227 N47 Zn6 120.33(13) . 1_556 ?
C13 O13 Zn1 118.52(14) . . ?
C19 O29 Zn6 134.98(15) . . ?
C224 N44 C234 118.71(18) . . ?
C224 N44 Zn4 120.29(13) . 1_554 ?
C234 N44 Zn4 120.91(14) . 1_554 ?
C111 O211 Zn6 117.38(14) . . ?
C1H O1H H1H 109.5 . . ?
C197 N37 C167 125.74(16) . . ?
C197 N37 H37 117.1 . . ?
C167 N37 H37 117.1 . . ?
C110 O210 Zn6 131.34(14) . . ?
C67 N27 C77 126.12(17) . . ?
C67 N27 H27 116.9 . . ?
C77 N27 H27 116.9 . . ?
C0G O1G H1G 109.5 . . ?
C61 N21 C71 123.3(2) . . ?
C61A N21 C71 121.33(15) . . ?
C61 N21 H21A 118.3 . . ?
C71 N21 H21A 118.3 . . ?
C61A N21 H21B 119.3 . . ?
C71 N21 H21B 119.3 . . ?
C1S1 N1S1 C2S1 121.1(2) . . ?
C1S1 N1S1 C3S1 122.4(2) . . ?
C2S1 N1S1 C3S1 116.6(2) . . ?
N47 C227 C217 122.31(18) . . ?
N47 C227 H227 118.8 . . ?
C217 C227 H227 118.8 . . ?
C191 N31 C161 127.2(2) . . ?
C191 N31 C16A 124.7(5) . . ?
C191 N31 H31A 116.4 . . ?
C161 N31 H31A 116.4 . . ?
C191 N31 H31 117.7 . . ?
C16A N31 H31 117.7 . . ?
C194 N34 C164 125.3(2) . . ?
C194 N34 H34 117.3 . . ?
C164 N34 H34 117.3 . . ?
C0E O1E H1E 109(4) . . ?
C227 C217 C207 118.88(18) . . ?
C227 C217 H217 120.6 . . ?
C207 C217 H217 120.6 . . ?
C112 C122 C132 120.0 . . ?
C112 C122 H122 120.0 . . ?
C132 C122 H122 120.0 . . ?
C122 C112 C102 120.0 . . ?
C122 C112 C142 120.41(10) . . ?
C102 C112 C142 119.44(10) . . ?
C92 C102 C112 120.0 . . ?
C92 C102 H102 120.0 . . ?
C112 C102 H102 120.0 . . ?
C82 C92 C102 120.0 . . ?
C82 C92 H92 120.0 . . ?
C102 C92 H92 120.0 . . ?
C92 C82 C132 120.0 . . ?
C92 C82 C52 119.87(9) . . ?
C132 C82 C52 120.13(9) . . ?
C82 C132 C122 120.0 . . ?
C82 C132 H132 120.0 . . ?
C122 C132 H132 120.0 . . ?
O32 C142 O42 125.43(18) . . ?
O32 C142 C112 116.98(16) . . ?
O42 C142 C112 117.57(16) . . ?
C57 C47 C37 120.0 . . ?
C57 C47 H47 120.0 . . ?
C37 C47 H47 120.0 . . ?
C47 C57 N17 120.0 . . ?
C47 C57 H57 120.0 . . ?
N17 C57 H57 120.0 . . ?
C17 N17 C57 120.0 . . ?
C17 N17 Zn5 121.27(6) . . ?
C57 N17 Zn5 118.33(6) . . ?
N17 C17 C27 120.0 . . ?
N17 C17 H17 120.0 . . ?
C27 C17 H17 120.0 . . ?
C17 C27 C37 120.0 . . ?
C17 C27 H27A 120.0 . . ?
C37 C27 H27A 120.0 . . ?
C27 C37 C47 120.0 . . ?
C27 C37 C67 116.49(11) . . ?
C47 C37 C67 123.50(11) . . ?
O46 C146 O36 125.56(18) . . ?
O46 C146 C116 118.05(16) . . ?
O36 C146 C116 116.39(16) . . ?
O1B C0B C5B 120.38(11) . . ?
O1B C0B C1B 119.58(11) . . ?
C5B C0B C1B 120.0 . . ?
C4B C5B C0B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C0B C5B H5B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C7B 120.95(14) . . ?
C3B C4B C7B 119.03(14) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C1B C0B 120.0 . . ?
C2B C1B C6B 119.71(13) . . ?
C0B C1B C6B 120.28(13) . . ?
O35 C185 O45 125.32(18) . . ?
O35 C185 C11N 118.4(3) . . ?
O45 C185 C11N 116.3(3) . . ?
O35 C185 C115 116.2(3) . . ?
O45 C185 C115 118.3(3) . . ?
O27 C197 N37 124.83(18) . . ?
O27 C197 C207 119.21(18) . . ?
N37 C197 C207 115.96(17) . . ?
C247 C207 C217 118.65(17) . . ?
C247 C207 C197 116.16(17) . . ?
C217 C207 C197 125.18(17) . . ?
O29 C19 O19 125.06(19) . . ?
O29 C19 C29A 116.3(3) . . ?
O19 C19 C29A 118.7(3) . . ?
O29 C19 C29 116.4(2) . . ?
O19 C19 C29 118.5(2) . . ?
O111 C111 O211 124.93(19) . . ?
O111 C111 C211 115.98(19) . . ?
O211 C111 C211 119.1(2) . . ?
O111 C111 C2K 119.7(3) . . ?
O211 C111 C2K 115.3(3) . . ?
C237 C247 C207 119.26(17) . . ?
C237 C247 H247 120.4 . . ?
C207 C247 H247 120.4 . . ?
C42 C52 C62 120.0 . . ?
C42 C52 C82 120.14(9) . . ?
C62 C52 C82 119.80(9) . . ?
C32 C42 C52 120.0 . . ?
C32 C42 H42 120.0 . . ?
C52 C42 H42 120.0 . . ?
C42 C32 C22 120.0 . . ?
C42 C32 H32 120.0 . . ?
C22 C32 H32 120.0 . . ?
C32 C22 C72 120.0 . . ?
C32 C22 C12 120.63(11) . . ?
C72 C22 C12 119.37(11) . . ?
C62 C72 C22 120.0 . . ?
C62 C72 H72 120.0 . . ?
C22 C72 H72 120.0 . . ?
C72 C62 C52 120.0 . . ?
C72 C62 H62 120.0 . . ?
C52 C62 H62 120.0 . . ?
C86 C136 C126 120.0 . . ?
C86 C136 H136 120.0 . . ?
C126 C136 H136 120.0 . . ?
C96 C86 C136 120.0 . . ?
C96 C86 C56 119.15(10) . . ?
C136 C86 C56 120.83(10) . . ?
C96 C86 C56A 125.2(3) . . ?
C136 C86 C56A 114.5(3) . . ?
C106 C96 C86 120.0 . . ?
C106 C96 H96 120.0 . . ?
C86 C96 H96 120.0 . . ?
C96 C106 C116 120.0 . . ?
C96 C106 H106 120.0 . . ?
C116 C106 H106 120.0 . . ?
C126 C116 C106 120.0 . . ?
C126 C116 C146 120.18(11) . . ?
C106 C116 C146 119.82(11) . . ?
C116 C126 C136 120.0 . . ?
C116 C126 H126 120.0 . . ?
C136 C126 H126 120.0 . . ?
C64 N24 C74 124.5(3) . . ?
C64 N24 C7L 130.2(4) . . ?
C74 N24 C7L 9.2(5) . . ?
C64 N24 H24 117.7 . . ?
C74 N24 H24 117.7 . . ?
C7L N24 H24 111.5 . . ?
O28 C18 O18 125.47(18) . . ?
O28 C18 C28A 116.4(3) . . ?
O18 C18 C28A 118.1(3) . . ?
O28 C18 C28 117.6(2) . . ?
O18 C18 C28 116.9(2) . . ?
O33 C143 O43 125.05(19) . . ?
O33 C143 C113 116.55(17) . . ?
O43 C143 C113 118.38(17) . . ?
O15 C15 O25 125.99(19) . . ?
O15 C15 C2N 118.1(3) . . ?
O25 C15 C2N 115.9(3) . . ?
O15 C15 C25 116.7(2) . . ?
O25 C15 C25 117.2(2) . . ?
N47 C237 C247 122.23(17) . . ?
N47 C237 H237 118.9 . . ?
C247 C237 H237 118.9 . . ?
O22 C12 O12 125.87(18) . . ?
O22 C12 C22 116.73(17) . . ?
O12 C12 C22 117.40(17) . . ?
O17 C67 N27 124.17(18) . . ?
O17 C67 C37 119.02(17) . . ?
N27 C67 C37 116.80(17) . . ?
N44 C224 C214 122.14(19) . . ?
N44 C224 H224 118.9 . . ?
C214 C224 H224 118.9 . . ?
C201 C9AA C221 118.46(19) . . ?
C201 C9AA H9AA 120.8 . . ?
C221 C9AA H9AA 120.8 . . ?
O210 C110 O110 125.70(19) . . ?
O210 C110 C210 117.1(2) . . ?
O110 C110 C210 117.1(2) . . ?
O110 C110 C2M 117.5(2) . . ?
C1S4 N1S4 C2S4 121.4(3) . . ?
C1S4 N1S4 C3S4 121.8(3) . . ?
C2S4 N1S4 C3S4 116.7(3) . . ?
C241 C201 C9AA 118.59(19) . . ?
C241 C201 C191 116.01(19) . . ?
C9AA C201 C191 125.39(19) . . ?
C44 C34 C24 120.0 . . ?
C44 C34 C64 124.50(13) . . ?
C24 C34 C64 115.47(14) . . ?
C34 C44 C54 120.0 . . ?
C34 C44 H44 120.0 . . ?
C54 C44 H44 120.0 . . ?
N14 C54 C44 120.0 . . ?
N14 C54 H54 120.0 . . ?
C44 C54 H54 120.0 . . ?
C14 N14 C54 120.0 . . ?
C14 N14 Zn3 114.69(6) . . ?
C54 N14 Zn3 124.58(6) . . ?
N14 C14 C24 120.0 . . ?
N14 C14 H14 120.0 . . ?
C24 C14 H14 120.0 . . ?
C14 C24 C34 120.0 . . ?
C14 C24 H24A 120.0 . . ?
C34 C24 H24A 120.0 . . ?
C224 C214 C204 119.2(2) . . ?
C224 C214 H214 120.4 . . ?
C204 C214 H214 120.4 . . ?
N41 C221 C9AA 122.86(19) . . ?
N41 C221 H221 118.6 . . ?
C9AA C221 H221 118.6 . . ?
C244 C204 C214 118.75(19) . . ?
C244 C204 C194 125.2(2) . . ?
C214 C204 C194 116.0(2) . . ?
C117 C127 C77 120.0 . . ?
C117 C127 H127 120.0 . . ?
C77 C127 H127 120.0 . . ?
C107 C117 C127 120.0 . . ?
C107 C117 H117 120.0 . . ?
C127 C117 H117 120.0 . . ?
C117 C107 C97 120.0 . . ?
C117 C107 C137 119.78(10) . . ?
C97 C107 C137 120.19(10) . . ?
C107 C97 C87 120.0 . . ?
C107 C97 H97 120.0 . . ?
C87 C97 H97 120.0 . . ?
C97 C87 C77 120.0 . . ?
C97 C87 H87 120.0 . . ?
C77 C87 H87 120.0 . . ?
C87 C77 C127 120.0 . . ?
C87 C77 N27 122.97(11) . . ?
C127 C77 N27 117.03(11) . . ?
O23 C13 O13 125.65(19) . . ?
O23 C13 C23 116.92(18) . . ?
O13 C13 C23 117.43(18) . . ?
C91 C101 C2AA 120.0 . . ?
C91 C101 C13A 114.5(6) . . ?
C2AA C101 C13A 125.3(6) . . ?
C91 C101 C131 119.51(14) . . ?
C2AA C101 C131 120.26(14) . . ?
C81 C91 C101 120.0 . . ?
C81 C91 H91 120.0 . . ?
C101 C91 H91 120.0 . . ?
C91 C81 C71 120.0 . . ?
C91 C81 H81 120.0 . . ?
C71 C81 H81 120.0 . . ?
C121 C71 C81 120.0 . . ?
C121 C71 N21 119.75(13) . . ?
C81 C71 N21 120.24(13) . . ?
C71 C121 C2AA 120.0 . . ?
C71 C121 H121 120.0 . . ?
C2AA C121 H121 120.0 . . ?
C121 C2AA C101 120.0 . . ?
C121 C2AA H2AA 120.0 . . ?
C101 C2AA H2AA 120.0 . . ?
N41 C231 C241 121.94(19) . . ?
N41 C231 H231 119.0 . . ?
C241 C231 H231 119.0 . . ?
O21 C191 N31 123.5(2) . . ?
O21 C191 C201 118.9(2) . . ?
N31 C191 C201 117.52(19) . . ?
O26 C16 O16 126.1(2) . . ?
O26 C16 C26 118.57(19) . . ?
O16 C16 C26 115.29(19) . . ?
O26 C16 C26A 109.6(3) . . ?
O16 C16 C26A 124.1(3) . . ?
O1S1 C1S1 N1S1 126.1(2) . . ?
O1S1 C1S1 H1S1 116.9 . . ?
N1S1 C1S1 H1S1 116.9 . . ?
C141 C151 C161 120.0 . . ?
C141 C151 C16A 119.7(5) . . ?
C141 C151 H15A 120.0 . . ?
C161 C151 H15A 120.0 . . ?
C141 C151 H151 120.2 . . ?
C16A C151 H151 120.2 . . ?
C151 C141 C131 120.0 . . ?
C151 C141 C13A 123.4(5) . . ?
C151 C141 H14A 120.0 . . ?
C131 C141 H14A 120.0 . . ?
C151 C141 H141 118.3 . . ?
C13A C141 H141 118.3 . . ?
C181 C131 C141 120.0 . . ?
C141 C131 C101 121.36(16) . . ?
C131 C181 C171 120.0 . . ?
C131 C181 H181 120.0 . . ?
C171 C181 H181 120.0 . . ?
C161 C171 C181 120.0 . . ?
C161 C171 H171 120.0 . . ?
C181 C171 H171 120.0 . . ?
C171 C161 C151 120.0 . . ?
C171 C161 N31 115.50(18) . . ?
C151 C161 N31 124.42(18) . . ?
C231 C241 C201 119.7(2) . . ?
C231 C241 H241 120.2 . . ?
C201 C241 H241 120.2 . . ?
C43 C33 C23 120.0 . . ?
C43 C33 H33 120.0 . . ?
C23 C33 H33 120.0 . . ?
C33 C43 C53 120.0 . . ?
C33 C43 H43 120.0 . . ?
C53 C43 H43 120.0 . . ?
C63 C53 C43 120.0 . . ?
C63 C53 C83 119.84(11) . . ?
C43 C53 C83 120.13(11) . . ?
C53 C63 C73 120.0 . . ?
C53 C63 H63 120.0 . . ?
C73 C63 H63 120.0 . . ?
C63 C73 C23 120.0 . . ?
C63 C73 H73 120.0 . . ?
C23 C73 H73 120.0 . . ?
C73 C23 C33 120.0 . . ?
C73 C23 C13 119.62(12) . . ?
C33 C23 C13 120.32(12) . . ?
O1S4 C1S4 N1S4 124.6(3) . . ?
O1S4 C1S4 H1S4 117.7 . . ?
N1S4 C1S4 H1S4 117.7 . . ?
C83 C93 C103 120.0 . . ?
C83 C93 H93 120.0 . . ?
C103 C93 H93 120.0 . . ?
C93 C83 C133 120.0 . . ?
C93 C83 C53 119.47(10) . . ?
C133 C83 C53 120.48(10) . . ?
C123 C133 C83 120.0 . . ?
C123 C133 H133 120.0 . . ?
C83 C133 H133 120.0 . . ?
C133 C123 C113 120.0 . . ?
C133 C123 H123 120.0 . . ?
C113 C123 H123 120.0 . . ?
C123 C113 C103 120.0 . . ?
C123 C113 C143 121.01(11) . . ?
C103 C113 C143 118.99(11) . . ?
C113 C103 C93 120.0 . . ?
C113 C103 H103 120.0 . . ?
C93 C103 H103 120.0 . . ?
N44 C234 C244 122.5(2) . . ?
N44 C234 H234 118.7 . . ?
C244 C234 H234 118.7 . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C177 C187 C137 120.0 . . ?
C177 C187 H187 120.0 . . ?
C137 C187 H187 120.0 . . ?
C167 C177 C187 120.0 . . ?
C167 C177 H177 120.0 . . ?
C187 C177 H177 120.0 . . ?
C177 C167 C157 120.0 . . ?
C177 C167 N37 123.07(11) . . ?
C157 C167 N37 116.85(11) . . ?
C147 C157 C167 120.0 . . ?
C147 C157 H157 120.0 . . ?
C167 C157 H157 120.0 . . ?
C157 C147 C137 120.0 . . ?
C157 C147 H147 120.0 . . ?
C137 C147 H147 120.0 . . ?
C147 C137 C187 120.0 . . ?
C147 C137 C107 120.57(10) . . ?
C187 C137 C107 119.34(10) . . ?
O11 C61 N21 123.6(3) . . ?
O11 C61 C31 119.9(3) . . ?
N21 C61 C31 116.2(3) . . ?
O24 C194 N34 124.3(2) . . ?
O24 C194 C204 118.7(2) . . ?
N34 C194 C204 117.0(2) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C0A C1A C2A 120.0 . . ?
C0A C1A C6A 120.31(14) . . ?
C2A C1A C6A 119.68(14) . . ?
O1A C0A C1A 119.22(12) . . ?
O1A C0A C5A 120.78(12) . . ?
C1A C0A C5A 120.0 . . ?
C0A C5A C4A 120.0 . . ?
C0A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C7A 119.37(17) . . ?
C5A C4A C7A 120.61(16) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
O14 C64 N24 124.4(2) . . ?
O14 C64 C34 120.0(2) . . ?
N24 C64 C34 115.5(2) . . ?
C204 C244 C234 118.6(2) . . ?
C204 C244 H244 120.7 . . ?
C234 C244 H244 120.7 . . ?
O1E C0E C1E 123.6(4) . . ?
O1E C0E C1E1 121.8(3) . . ?
O1E C0E C5E1 117.3(3) . . ?
C1E1 C0E C5E1 120.0 . . ?
O1E C0E C5E 115.9(4) . . ?
C1E C0E C5E 120.4(4) . . ?
C0E C1E1 C2E1 120.0 . . ?
C0E C1E1 H1E1 120.0 . . ?
C2E1 C1E1 H1E1 120.0 . . ?
C3E1 C2E1 C1E1 120.0 . . ?
C3E1 C2E1 C7E 120.1(4) . . ?
C1E1 C2E1 C7E 119.6(4) . . ?
C4E1 C3E1 C2E1 120.0 . . ?
C4E1 C3E1 H3E1 120.0 . . ?
C2E1 C3E1 H3E1 120.0 . . ?
C3E1 C4E1 C5E1 120.0 . . ?
C3E1 C4E1 H4E1 120.0 . . ?
C5E1 C4E1 H4E1 120.0 . . ?
C4E1 C5E1 C0E 120.0 . . ?
C4E1 C5E1 C6E1 127.0(7) . . ?
C0E C5E1 C6E1 113.0(7) . . ?
C1S3 N1S3 C3S3 122.9(3) . . ?
C1S3 N1S3 C2S3 120.0(3) . . ?
C3S3 N1S3 C2S3 117.0(4) . . ?
C1B C6B H6BA 109.5 . . ?
C1B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C1B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
N1S1 C3S1 H3SA 109.5 . . ?
N1S1 C3S1 H3SB 109.5 . . ?
H3SA C3S1 H3SB 109.5 . . ?
N1S1 C3S1 H3SC 109.5 . . ?
H3SA C3S1 H3SC 109.5 . . ?
H3SB C3S1 H3SC 109.5 . . ?
C0G C1G C2G 120.0 . . ?
C0G C1G C6G 120.5(5) . . ?
C2G C1G C6G 119.5(5) . . ?
O1G C0G C1G 119.2(6) . . ?
O1G C0G C5G 120.8(6) . . ?
C1G C0G C5G 120.0 . . ?
C4G C5G C0G 120.0 . . ?
C4G C5G H5G 120.0 . . ?
C0G C5G H5G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C5G C4G C7G 117.5(5) . . ?
C3G C4G C7G 122.5(5) . . ?
C2G C3G C4G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C3G C2G C1G 120.0 . . ?
C3G C2G H2G 120.0 . . ?
C1G C2G H2G 120.0 . . ?
C3H C2H C1H 120.0 . . ?
C3H C2H H2H 120.0 . . ?
C1H C2H H2H 120.0 . . ?
C2H C3H C4H 120.0 . . ?
C2H C3H C7H 120.7(2) . . ?
C4H C3H C7H 119.1(2) . . ?
C5H C4H C3H 120.0 . . ?
C5H C4H H4H 120.0 . . ?
C3H C4H H4H 120.0 . . ?
C4H C5H C3MA 120.0 . . ?
C4H C5H H5H 120.0 . . ?
C3MA C5H H5H 120.0 . . ?
C5H C3MA C1H 120.0 . . ?
C5H C3MA C6H 120.7(2) . . ?
C1H C3MA C6H 119.3(2) . . ?
O1H C1H C3MA 116.52(14) . . ?
O1H C1H C2H 123.47(14) . . ?
C3MA C1H C2H 120.0 . . ?
C2E C7E C8E 115.8(4) . . ?
C2E C7E C9E 106.7(4) . . ?
C8E C7E C9E 110.4(3) . . ?
C8E C7E C2E1 108.7(4) . . ?
C9E C7E C2E1 115.2(4) . . ?
C8E C7E H7E 107.4 . . ?
C9E C7E H7E 107.4 . . ?
C2E1 C7E H7E 107.4 . . ?
C2E C7E H7EA 107.9 . . ?
C8E C7E H7EA 107.9 . . ?
C9E C7E H7EA 107.9 . . ?
N1S1 C2S1 H2SA 109.5 . . ?
N1S1 C2S1 H2SB 109.5 . . ?
H2SA C2S1 H2SB 109.5 . . ?
N1S1 C2S1 H2SC 109.5 . . ?
H2SA C2S1 H2SC 109.5 . . ?
H2SB C2S1 H2SC 109.5 . . ?
C8N C9N C10N 120.0 . . ?
C8N C9N H9N 120.0 . . ?
C10N C9N H9N 120.0 . . ?
C13N C8N C9N 120.0 . . ?
C13N C8N C55 122.7(4) . . ?
C9N C8N C55 116.8(4) . . ?
C8N C13N C12N 120.0 . . ?
C8N C13N H13N 120.0 . . ?
C12N C13N H13N 120.0 . . ?
C11N C12N C13N 120.0 . . ?
C11N C12N H12N 120.0 . . ?
C13N C12N H12N 120.0 . . ?
C10N C11N C12N 120.0 . . ?
C10N C11N C185 119.8(4) . . ?
C12N C11N C185 120.1(4) . . ?
C11N C10N C9N 120.0 . . ?
C11N C10N H10N 120.0 . . ?
C9N C10N H10N 120.0 . . ?
C8B C7B C9B 109.4(3) . . ?
C8B C7B C4B 113.9(2) . . ?
C9B C7B C4B 110.2(2) . . ?
C8B C7B H7B 107.7 . . ?
C9B C7B H7B 107.7 . . ?
C4B C7B H7B 107.7 . . ?
C8A C7A C9A 109.8(3) . . ?
C8A C7A C4A 114.4(2) . . ?
C9A C7A C4A 109.3(3) . . ?
C8A C7A H7A 107.7 . . ?
C9A C7A H7A 107.7 . . ?
C4A C7A H7A 107.7 . . ?
C1S5 N1S5 C2S5 120.1(4) . . ?
C1S5 N1S5 C3S5 122.2(3) . . ?
C2S5 N1S5 C3S5 117.7(3) . . ?
C7E C8E H8EA 109.5 . . ?
C7E C8E H8EB 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
C7E C8E H8EC 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
C59A C49A C39A 120.0 . . ?
C59A C49A H49A 120.0 . . ?
C39A C49A H49A 120.0 . . ?
C69A C59A C49A 120.0 . . ?
C69A C59A C59A 116.8(7) . 2_655 ?
C49A C59A C59A 122.4(7) . 2_655 ?
C59A C69A C79A 120.0 . . ?
C59A C69A H69A 120.0 . . ?
C79A C69A H69A 120.0 . . ?
C29A C79A C69A 120.0 . . ?
C29A C79A H79A 120.0 . . ?
C69A C79A H79A 120.0 . . ?
C79A C29A C39A 120.0 . . ?
C79A C29A C19 118.1(4) . . ?
C39A C29A C19 121.9(4) . . ?
C29A C39A C49A 120.0 . . ?
C29A C39A H39A 120.0 . . ?
C49A C39A H39A 120.0 . . ?
C0D2 O1D2 H1D2 109.5 . . ?
C7E C9E H9EA 109.5 . . ?
C7E C9E H9EB 109.5 . . ?
H9EA C9E H9EB 109.5 . . ?
C7E C9E H9EC 109.5 . . ?
H9EA C9E H9EC 109.5 . . ?
H9EB C9E H9EC 109.5 . . ?
O1S3 C1S3 N1S3 125.7(4) . . ?
O1S3 C1S3 H1S3 117.2 . . ?
N1S3 C1S3 H1S3 117.2 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C0I O1I H1I 109.5 . . ?
O1S5 C1S5 N1S5 125.4(4) . . ?
O1S5 C1S5 H1S5 117.3 . . ?
N1S5 C1S5 H1S5 117.3 . . ?
N1S4 C2S4 H2SD 109.5 . . ?
N1S4 C2S4 H2SE 109.5 . . ?
H2SD C2S4 H2SE 109.5 . . ?
N1S4 C2S4 H2SF 109.5 . . ?
H2SD C2S4 H2SF 109.5 . . ?
H2SE C2S4 H2SF 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C58 C68 C78 120.0 . . ?
C58 C68 H68 120.0 . . ?
C78 C68 H68 120.0 . . ?
C68 C58 C48 120.0 . . ?
C68 C58 C58 124.2(6) . 2 ?
C48 C58 C58 115.1(6) . 2 ?
C58 C48 C38 120.0 . . ?
C58 C48 H48 120.0 . . ?
C38 C48 H48 120.0 . . ?
C28 C38 C48 120.0 . . ?
C28 C38 H38 120.0 . . ?
C48 C38 H38 120.0 . . ?
C78 C28 C38 120.0 . . ?
C78 C28 C18 120.7(3) . . ?
C38 C28 C18 119.3(3) . . ?
C28 C78 C68 120.0 . . ?
C28 C78 H78 120.0 . . ?
C68 C78 H78 120.0 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C9A H9AD 109.5 . . ?
H9AB C9A H9AD 109.5 . . ?
H9AC C9A H9AD 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N1S4 C3S4 H3SD 109.5 . . ?
N1S4 C3S4 H3SE 109.5 . . ?
H3SD C3S4 H3SE 109.5 . . ?
N1S4 C3S4 H3SF 109.5 . . ?
H3SD C3S4 H3SF 109.5 . . ?
H3SE C3S4 H3SF 109.5 . . ?
C8H C7H C3H 113.2(4) . . ?
C8H C7H C9H 109.9(5) . . ?
C3H C7H C9H 108.4(3) . . ?
C3H C7H C8H1 106.0(8) . . ?
C3H C7H C9H1 115.7(7) . . ?
C8H1 C7H C9H1 98.8(14) . . ?
C8H C7H H7H 108.4 . . ?
C3H C7H H7H 108.4 . . ?
C9H C7H H7H 108.4 . . ?
C3H C7H H7HA 111.8 . . ?
C8H1 C7H H7HA 111.8 . . ?
C9H1 C7H H7HA 111.8 . . ?
C1G C6G H6GA 109.5 . . ?
C1G C6G H6GB 109.5 . . ?
H6GA C6G H6GB 109.5 . . ?
C1G C6G H6GC 109.5 . . ?
H6GA C6G H6GC 109.5 . . ?
H6GB C6G H6GC 109.5 . . ?
C3MA C6H H6HA 109.5 . . ?
C3MA C6H H6HB 109.5 . . ?
H6HA C6H H6HB 109.5 . . ?
C3MA C6H H6HC 109.5 . . ?
H6HA C6H H6HC 109.5 . . ?
H6HB C6H H6HC 109.5 . . ?
N1S5 C3S5 H3SG 109.5 . . ?
N1S5 C3S5 H3SH 109.5 . . ?
H3SG C3S5 H3SH 109.5 . . ?
N1S5 C3S5 H3SI 109.5 . . ?
H3SG C3S5 H3SI 109.5 . . ?
H3SH C3S5 H3SI 109.5 . . ?
C7H C9H H9HA 109.5 . . ?
C7H C9H H9HB 109.5 . . ?
H9HA C9H H9HB 109.5 . . ?
C7H C9H H9HC 109.5 . . ?
H9HA C9H H9HC 109.5 . . ?
H9HB C9H H9HC 109.5 . . ?
N1S3 C3S3 H3SJ 109.5 . . ?
N1S3 C3S3 H3SK 109.5 . . ?
H3SJ C3S3 H3SK 109.5 . . ?
N1S3 C3S3 H3SL 109.5 . . ?
H3SJ C3S3 H3SL 109.5 . . ?
H3SK C3S3 H3SL 109.5 . . ?
C5D2 C4D2 C3D2 120.0 . . ?
C5D2 C4D2 C7D2 117.5(3) . . ?
C3D2 C4D2 C7D2 122.4(3) . . ?
C0D2 C5D2 C4D2 120.0 . . ?
C0D2 C5D2 H5D2 120.0 . . ?
C4D2 C5D2 H5D2 120.0 . . ?
O1D2 C0D2 C1D2 116.6(3) . . ?
O1D2 C0D2 C5D2 123.4(3) . . ?
C1D2 C0D2 C5D2 120.0 . . ?
C2D2 C1D2 C0D2 120.0 . . ?
C2D2 C1D2 C6D2 119.9(4) . . ?
C0D2 C1D2 C6D2 120.1(4) . . ?
C1D2 C2D2 C3D2 120.0 . . ?
C1D2 C2D2 H2D2 120.0 . . ?
C3D2 C2D2 H2D2 120.0 . . ?
C2D2 C3D2 C4D2 120.0 . . ?
C2D2 C3D2 H3D2 120.0 . . ?
C4D2 C3D2 H3D2 120.0 . . ?
C5I C6I H6IA 109.5 . . ?
C5I C6I H6IB 109.5 . . ?
H6IA C6I H6IB 109.5 . . ?
C5I C6I H6IC 109.5 . . ?
H6IA C6I H6IC 109.5 . . ?
H6IB C6I H6IC 109.5 . . ?
N1S3 C2S3 H2SJ 109.5 . . ?
N1S3 C2S3 H2SK 109.5 . . ?
H2SJ C2S3 H2SK 109.5 . . ?
N1S3 C2S3 H2SL 109.5 . . ?
H2SJ C2S3 H2SL 109.5 . . ?
H2SK C2S3 H2SL 109.5 . . ?
C7H C8H H8HA 109.5 . . ?
C7H C8H H8HB 109.5 . . ?
H8HA C8H H8HB 109.5 . . ?
C7H C8H H8HC 109.5 . . ?
H8HA C8H H8HC 109.5 . . ?
H8HB C8H H8HC 109.5 . . ?
C2I1 C3I1 C4I1 120.0 . . ?
C2I1 C3I1 H3I1 120.0 . . ?
C4I1 C3I1 H3I1 120.0 . . ?
C1I1 C2I1 C3I1 120.0 . . ?
C1I1 C2I1 C7I1 119.7(7) . . ?
C3I1 C2I1 C7I1 120.3(7) . . ?
C2I1 C1I1 C0I1 120.0 . . ?
C2I1 C1I1 H1I1 120.0 . . ?
C0I1 C1I1 H1I1 120.0 . . ?
O1I1 C0I1 C5I1 116.3(7) . . ?
O1I1 C0I1 C1I1 123.7(7) . . ?
C5I1 C0I1 C1I1 120.0 . . ?
C0I1 C5I1 C4I1 120.0 . . ?
C0I1 C5I1 C6I1 122.5(11) . . ?
C4I1 C5I1 C6I1 117.3(11) . . ?
C5I1 C4I1 C3I1 120.0 . . ?
C5I1 C4I1 H4I1 120.0 . . ?
C3I1 C4I1 H4I1 120.0 . . ?
N1S5 C2S5 H2SG 109.5 . . ?
N1S5 C2S5 H2SH 109.5 . . ?
H2SG C2S5 H2SH 109.5 . . ?
N1S5 C2S5 H2SI 109.5 . . ?
H2SG C2S5 H2SI 109.5 . . ?
H2SH C2S5 H2SI 109.5 . . ?
C2S7 C6F C1F 141.6(9) . . ?
C2S7 C6F N1S7 53.6(8) . . ?
C1F C6F N1S7 89.6(5) . . ?
C2S7 C6F H6FA 98.3 . . ?
C1F C6F H6FA 109.5 . . ?
N1S7 C6F H6FA 117.0 . . ?
C2S7 C6F H6FB 34.0 . . ?
C1F C6F H6FB 109.5 . . ?
N1S7 C6F H6FB 19.9 . . ?
H6FA C6F H6FB 109.5 . . ?
C2S7 C6F H6FC 84.3 . . ?
C1F C6F H6FC 109.5 . . ?
N1S7 C6F H6FC 119.6 . . ?
H6FA C6F H6FC 109.5 . . ?
H6FB C6F H6FC 109.5 . . ?
C0F O1F H1F 109.5 . . ?
C0C2 O1C2 H1C2 109.5 . . ?
C1C2 C6C2 H6CA 109.5 . . ?
C1C2 C6C2 H6CB 109.5 . . ?
H6CA C6C2 H6CB 109.5 . . ?
C1C2 C6C2 H6CC 109.5 . . ?
H6CA C6C2 H6CC 109.5 . . ?
H6CB C6C2 H6CC 109.5 . . ?
C0D1 O1D1 H1D1 109.5 . . ?
C5D1 C6D1 H6DD 109.5 . . ?
C5D1 C6D1 H6DE 109.5 . . ?
H6DD C6D1 H6DE 109.5 . . ?
C5D1 C6D1 H6DF 109.5 . . ?
H6DD C6D1 H6DF 109.5 . . ?
H6DE C6D1 H6DF 109.5 . . ?
C2D1 C3D1 C4D1 120.0 . . ?
C2D1 C3D1 H3D1 120.0 . . ?
C4D1 C3D1 H3D1 120.0 . . ?
C3D1 C2D1 C1D1 120.0 . . ?
C3D1 C2D1 C7D1 119.1(6) . . ?
C1D1 C2D1 C7D1 120.9(6) . . ?
C2D1 C1D1 C0D1 120.0 . . ?
C2D1 C1D1 H1DA 120.0 . . ?
C0D1 C1D1 H1DA 120.0 . . ?
O1D1 C0D1 C5D1 117.6(5) . . ?
O1D1 C0D1 C1D1 122.4(5) . . ?
C5D1 C0D1 C1D1 120.0 . . ?
C4D1 C5D1 C0D1 120.0 . . ?
C4D1 C5D1 C6D1 120.1(7) . . ?
C0D1 C5D1 C6D1 119.8(7) . . ?
C5D1 C4D1 C3D1 120.0 . . ?
C5D1 C4D1 H4D1 120.0 . . ?
C3D1 C4D1 H4D1 120.0 . . ?
C7C2 C9C2 H9CA 109.5 . . ?
C7C2 C9C2 H9CB 109.5 . . ?
H9CA C9C2 H9CB 109.5 . . ?
C7C2 C9C2 H9CC 109.5 . . ?
H9CA C9C2 H9CC 109.5 . . ?
H9CB C9C2 H9CC 109.5 . . ?
C0F1 C7F O1F1 57.4(8) . . ?
C0F1 C7F C8F 93.5(8) . . ?
O1F1 C7F C8F 97.0(8) . . ?
C0F1 C7F C4F 49.4(5) . . ?
O1F1 C7F C4F 22.5(6) . . ?
C8F C7F C4F 116.5(6) . . ?
C0F1 C7F C9F 74.9(6) . . ?
O1F1 C7F C9F 127.1(9) . . ?
C8F C7F C9F 108.1(7) . . ?
C4F C7F C9F 107.4(6) . . ?
C0F1 C7F C5F1 59.1(6) . . ?
O1F1 C7F C5F1 98.4(9) . . ?
C8F C7F C5F1 44.6(5) . . ?
C4F C7F C5F1 103.9(6) . . ?
C9F C7F C5F1 72.3(6) . . ?
C0F1 C7F H7F 155.2 . . ?
O1F1 C7F H7F 106.7 . . ?
C8F C7F H7F 108.2 . . ?
C4F C7F H7F 108.2 . . ?
C9F C7F H7F 108.2 . . ?
C5F1 C7F H7F 145.8 . . ?
C4F C5F C0F 120.0 . . ?
C4F C5F O1F1 23.3(6) . . ?
C0F C5F O1F1 132.5(6) . . ?
C4F C5F C0F1 46.1(4) . . ?
C0F C5F C0F1 153.3(5) . . ?
O1F1 C5F C0F1 46.6(7) . . ?
C4F C5F H5F 120.0 . . ?
C0F C5F H5F 120.0 . . ?
O1F1 C5F H5F 104.1 . . ?
C0F1 C5F H5F 78.4 . . ?
O1F1 C4F C0F1 79.7(17) . . ?
O1F1 C4F C3F 123.9(17) . . ?
C0F1 C4F C3F 149.1(6) . . ?
O1F1 C4F C5F 88.6(15) . . ?
C0F1 C4F C5F 75.9(7) . . ?
C3F C4F C5F 120.0 . . ?
O1F1 C4F C7F 61.1(15) . . ?
C0F1 C4F C7F 48.5(6) . . ?
C3F C4F C7F 121.4(4) . . ?
C5F C4F C7F 118.4(4) . . ?
O1F1 C4F C1F1 125.7(18) . . ?
C0F1 C4F C1F1 46.3(4) . . ?
C3F C4F C1F1 108.8(3) . . ?
C5F C4F C1F1 75.0(4) . . ?
C7F C4F C1F1 81.9(4) . . ?
C4F C3F C2F 120.0 . . ?
C4F C3F O1F1 16.0(5) . . ?
C2F C3F O1F1 124.4(5) . . ?
C4F C3F O1S7 97.5(3) . . ?
C2F C3F O1S7 24.0(4) . . ?
O1F1 C3F O1S7 100.5(6) . . ?
C4F C3F H3F 120.0 . . ?
C2F C3F H3F 120.0 . . ?
O1F1 C3F H3F 113.4 . . ?
O1S7 C3F H3F 141.6 . . ?
O1S7 C2F C1S7 79.7(11) . . ?
O1S7 C2F C3F 112.0(8) . . ?
C1S7 C2F C3F 149.7(8) . . ?
O1S7 C2F C1F 21.0(9) . . ?
C1S7 C2F C1F 81.2(8) . . ?
C3F C2F C1F 120.0 . . ?
O1S7 C2F H2F 124.0 . . ?
C1S7 C2F H2F 44.6 . . ?
C3F C2F H2F 120.0 . . ?
C1F C2F H2F 120.0 . . ?
O1S7 C1F C0F 110.3(10) . . ?
O1S7 C1F C2F 24.7(11) . . ?
C0F C1F C2F 120.0 . . ?
O1S7 C1F C6F 124.4(10) . . ?
C0F C1F C6F 120.2(3) . . ?
C2F C1F C6F 119.8(3) . . ?
O1S7 C1F C1S7 45.7(10) . . ?
C0F C1F C1S7 155.1(5) . . ?
C2F C1F C1S7 42.5(5) . . ?
C6F C1F C1S7 80.3(5) . . ?
O1F C0F C1F 123.4(3) . . ?
O1F C0F C5F 116.6(3) . . ?
C1F C0F C5F 120.0 . . ?
O1F C0F O1S7 142.2(5) . . ?
C1F C0F O1S7 21.8(4) . . ?
C5F C0F O1S7 100.0(4) . . ?
C7I1 C9I1 H9ID 109.5 . . ?
C7I1 C9I1 H9IE 109.5 . . ?
H9ID C9I1 H9IE 109.5 . . ?
C7I1 C9I1 H9IF 109.5 . . ?
H9ID C9I1 H9IF 109.5 . . ?
H9IE C9I1 H9IF 109.5 . . ?
C8I1 C7I1 C2I1 114.2(9) . . ?
C8I1 C7I1 C9I1 107.4(10) . . ?
C2I1 C7I1 C9I1 106.1(9) . . ?
C8I1 C7I1 H7I1 109.7 . . ?
C2I1 C7I1 H7I1 109.7 . . ?
C9I1 C7I1 H7I1 109.7 . . ?
C5C1 C0C1 O1C1 116.6(8) . . ?
C5C1 C0C1 C1C1 122.9(9) . . ?
O1C1 C0C1 C1C1 120.5(9) . . ?
C3C1 C2C1 C1C1 119.6(9) . . ?
C3C1 C2C1 C7C1 123.0(9) . . ?
C1C1 C2C1 C7C1 117.3(9) . . ?
C7C1 C9C1 H9CD 109.5 . . ?
C7C1 C9C1 H9CE 109.5 . . ?
H9CD C9C1 H9CE 109.5 . . ?
C7C1 C9C1 H9CF 109.5 . . ?
H9CD C9C1 H9CF 109.5 . . ?
H9CE C9C1 H9CF 109.5 . . ?
C0C1 C5C1 C4C1 117.2(9) . . ?
C0C1 C5C1 C6C1 120.9(10) . . ?
C4C1 C5C1 C6C1 121.9(10) . . ?
C2C1 C1C1 C0C1 118.5(9) . . ?
C2C1 C1C1 H1C1 120.8 . . ?
C0C1 C1C1 H1C1 120.8 . . ?
C5C1 C6C1 H6CD 109.5 . . ?
C5C1 C6C1 H6CE 109.5 . . ?
H6CD C6C1 H6CE 109.5 . . ?
C5C1 C6C1 H6CF 109.5 . . ?
H6CD C6C1 H6CF 109.5 . . ?
H6CE C6C1 H6CF 109.5 . . ?
C2C1 C3C1 C4C1 119.9(10) . . ?
C2C1 C3C1 H3C1 120.0 . . ?
C4C1 C3C1 H3C1 120.0 . . ?
C3C1 C4C1 C5C1 121.9(10) . . ?
C3C1 C4C1 H4C1 119.0 . . ?
C5C1 C4C1 H4C1 119.0 . . ?
C0C1 O1C1 H1CA 109.5 . . ?
C7D2 C9D2 H9DA 109.5 . . ?
C7D2 C9D2 H9DB 109.5 . . ?
H9DA C9D2 H9DB 109.5 . . ?
C7D2 C9D2 H9DC 109.5 . . ?
H9DA C9D2 H9DC 109.5 . . ?
H9DB C9D2 H9DC 109.5 . . ?
C8D2 C7D2 C4D2 116.4(6) . . ?
C8D2 C7D2 C9D2 114.5(7) . . ?
C4D2 C7D2 C9D2 114.9(5) . . ?
C8D2 C7D2 H7D2 102.8 . . ?
C4D2 C7D2 H7D2 102.8 . . ?
C9D2 C7D2 H7D2 102.8 . . ?
C7D2 C8D2 H8DA 109.5 . . ?
C7D2 C8D2 H8DB 109.5 . . ?
H8DA C8D2 H8DB 109.5 . . ?
C7D2 C8D2 H8DC 109.5 . . ?
H8DA C8D2 H8DC 109.5 . . ?
H8DB C8D2 H8DC 109.5 . . ?
C7F C9F C0F1 42.2(4) . . ?
C7F C9F C5F1 54.4(5) . . ?
C0F1 C9F C5F1 46.4(3) . . ?
C7F C9F C1F1 84.4(5) . . ?
C0F1 C9F C1F1 46.4(3) . . ?
C5F1 C9F C1F1 82.0(5) . . ?
C7F C9F H9FA 109.5 . . ?
C0F1 C9F H9FA 85.1 . . ?
C5F1 C9F H9FA 125.3 . . ?
C1F1 C9F H9FA 43.3 . . ?
C7F C9F H9FB 109.5 . . ?
C0F1 C9F H9FB 87.0 . . ?
C5F1 C9F H9FB 55.1 . . ?
C1F1 C9F H9FB 86.4 . . ?
H9FA C9F H9FB 109.5 . . ?
C7F C9F H9FC 109.5 . . ?
C0F1 C9F H9FC 151.6 . . ?
C5F1 C9F H9FC 125.3 . . ?
C1F1 C9F H9FC 152.7 . . ?
H9FA C9F H9FC 109.5 . . ?
H9FB C9F H9FC 109.5 . . ?
C7C2 C8C2 H8CA 109.5 . . ?
C7C2 C8C2 H8CB 109.5 . . ?
H8CA C8C2 H8CB 109.5 . . ?
C7C2 C8C2 H8CC 109.5 . . ?
H8CA C8C2 H8CC 109.5 . . ?
H8CB C8C2 H8CC 109.5 . . ?
C6F1 C8F C5F1 104.2(17) . . ?
C6F1 C8F C7F 161.7(19) . . ?
C5F1 C8F C7F 69.3(8) . . ?
C6F1 C8F C0F1 128.1(17) . . ?
C5F1 C8F C0F1 43.7(5) . . ?
C7F C8F C0F1 36.0(5) . . ?
C6F1 C8F H8FA 62.4 . . ?
C5F1 C8F H8FA 41.8 . . ?
C7F C8F H8FA 109.5 . . ?
C0F1 C8F H8FA 76.6 . . ?
C6F1 C8F H8FB 62.2 . . ?
C5F1 C8F H8FB 135.0 . . ?
C7F C8F H8FB 109.5 . . ?
C0F1 C8F H8FB 108.4 . . ?
H8FA C8F H8FB 109.5 . . ?
C6F1 C8F H8FC 88.9 . . ?
C5F1 C8F H8FC 113.0 . . ?
C7F C8F H8FC 109.5 . . ?
C0F1 C8F H8FC 136.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
C1D2 C6D2 H6DA 109.5 . . ?
C1D2 C6D2 H6DB 109.5 . . ?
H6DA C6D2 H6DB 109.5 . . ?
C1D2 C6D2 H6DC 109.5 . . ?
H6DA C6D2 H6DC 109.5 . . ?
H6DB C6D2 H6DC 109.5 . . ?
C65 C55 C45 120.0 . . ?
C65 C55 C8N 118.6(4) . . ?
C45 C55 C8N 120.2(4) . . ?
C75 C65 C55 120.0 . . ?
C75 C65 H65 120.0 . . ?
C55 C65 H65 120.0 . . ?
C25 C75 C65 120.0 . . ?
C25 C75 H75 120.0 . . ?
C65 C75 H75 120.0 . . ?
C75 C25 C35 120.0 . . ?
C75 C25 C15 120.0(3) . . ?
C35 C25 C15 120.0(3) . . ?
C45 C35 C25 120.0 . . ?
C45 C35 H35 120.0 . . ?
C25 C35 H35 120.0 . . ?
C35 C45 C55 120.0 . . ?
C35 C45 H45 120.0 . . ?
C55 C45 H45 120.0 . . ?
C4N C5N C6N 120.0 . . ?
C4N C5N C85 114.9(4) . . ?
C6N C5N C85 124.6(4) . . ?
C5N C4N C3N 120.0 . . ?
C5N C4N H4N 120.0 . . ?
C3N C4N H4N 120.0 . . ?
C2N C3N C4N 120.0 . . ?
C2N C3N H3N 120.0 . . ?
C4N C3N H3N 120.0 . . ?
C3N C2N C7N 120.0 . . ?
C3N C2N C15 120.1(3) . . ?
C7N C2N C15 119.9(3) . . ?
C6N C7N C2N 120.0 . . ?
C6N C7N H7N 120.0 . . ?
C2N C7N H7N 120.0 . . ?
C7N C6N C5N 120.0 . . ?
C7N C6N H6N 120.0 . . ?
C5N C6N H6N 120.0 . . ?
C154 C164 C174 118.9(2) . . ?
C154 C164 N34 123.9(2) . . ?
C174 C164 N34 117.2(2) . . ?
C36 C26 C76 120.0 . . ?
C36 C26 C16 121.50(13) . . ?
C76 C26 C16 118.36(13) . . ?
C46 C36 C26 120.0 . . ?
C46 C36 H36 120.0 . . ?
C26 C36 H36 120.0 . . ?
C56 C46 C36 120.0 . . ?
C56 C46 H46 120.0 . . ?
C36 C46 H46 120.0 . . ?
C66 C56 C46 120.0 . . ?
C66 C56 C86 119.31(11) . . ?
C46 C56 C86 120.59(11) . . ?
C56 C66 C76 120.0 . . ?
C56 C66 H66 120.0 . . ?
C76 C66 H66 120.0 . . ?
C66 C76 C26 120.0 . . ?
C66 C76 H76 120.0 . . ?
C26 C76 H76 120.0 . . ?
C210 C310 C410 120.0 . . ?
C210 C310 H310 120.0 . . ?
C410 C310 H310 120.0 . . ?
C710 C210 C310 120.0 . . ?
C710 C210 C110 119.3(3) . . ?
C310 C210 C110 120.5(3) . . ?
C210 C710 C610 120.0 . . ?
C210 C710 H710 120.0 . . ?
C610 C710 H710 120.0 . . ?
C510 C610 C710 120.0 . . ?
C510 C610 H610 120.0 . . ?
C710 C610 H610 120.0 . . ?
C410 C510 C610 120.0 . . ?
C410 C510 C510 120.9(6) . 2_665 ?
C610 C510 C510 117.8(6) . 2_665 ?
C510 C410 C310 120.0 . . ?
C510 C410 H410 120.0 . . ?
C310 C410 H410 120.0 . . ?
C411 C311 C211 120.0 . . ?
C411 C311 H311 120.0 . . ?
C211 C311 H311 120.0 . . ?
C511 C411 C311 120.0 . . ?
C511 C411 H411 120.0 . . ?
C311 C411 H411 120.0 . . ?
C411 C511 C611 120.0 . . ?
C411 C511 C511 119.0(3) . 2_565 ?
C611 C511 C511 120.5(3) . 2_565 ?
C711 C611 C511 120.0 . . ?
C711 C611 H611 120.0 . . ?
C511 C611 H611 120.0 . . ?
C611 C711 C211 120.0 . . ?
C611 C711 H711 120.0 . . ?
C211 C711 H711 120.0 . . ?
C711 C211 C311 120.0 . . ?
C711 C211 C111 119.62(19) . . ?
C311 C211 C111 120.28(19) . . ?
C5C2 C4C2 C3C2 120.0 . . ?
C5C2 C4C2 C7C2 120.9(4) . . ?
C3C2 C4C2 C7C2 119.0(4) . . ?
C0C2 C5C2 C4C2 120.0 . . ?
C0C2 C5C2 H5C2 120.0 . . ?
C4C2 C5C2 H5C2 120.0 . . ?
O1C2 C0C2 C5C2 122.3(3) . . ?
O1C2 C0C2 C1C2 117.6(3) . . ?
C5C2 C0C2 C1C2 120.0 . . ?
C2C2 C1C2 C0C2 120.0 . . ?
C2C2 C1C2 C6C2 120.4(4) . . ?
C0C2 C1C2 C6C2 119.6(4) . . ?
C1C2 C2C2 C3C2 120.0 . . ?
C1C2 C2C2 H2C2 120.0 . . ?
C3C2 C2C2 H2C2 120.0 . . ?
C2C2 C3C2 C4C2 120.0 . . ?
C2C2 C3C2 H3C2 120.0 . . ?
C4C2 C3C2 H3C2 120.0 . . ?
C1SB N1SB C2SB 111.8(14) . . ?
C1SB N1SB C3SB 128.6(13) . . ?
C2SB N1SB C3SB 119.3(14) . . ?
N1SB C3SB H3SM 109.5 . . ?
N1SB C3SB H3SN 109.5 . . ?
H3SM C3SB H3SN 109.5 . . ?
N1SB C3SB H3SO 109.5 . . ?
H3SM C3SB H3SO 109.5 . . ?
H3SN C3SB H3SO 109.5 . . ?
N1SB C2SB H2SM 109.5 . . ?
N1SB C2SB H2SN 109.5 . . ?
H2SM C2SB H2SN 109.5 . . ?
N1SB C2SB H2SO 109.5 . . ?
H2SM C2SB H2SO 109.5 . . ?
H2SN C2SB H2SO 109.5 . . ?
O1SB C1SB N1SB 136.5(17) . . ?
O1SB C1SB H1SB 111.8 . . ?
N1SB C1SB H1SB 111.8 . . ?
C1S6 N1S6 C3S6 122.0(10) . . ?
C1S6 N1S6 C2S6 120.2(8) . . ?
C3S6 N1S6 C2S6 117.5(8) . . ?
N1SD C3SD H3SS 109.5 . . ?
N1SD C3SD H3ST 109.5 . . ?
H3SS C3SD H3ST 109.5 . . ?
N1SD C3SD H3SU 109.5 . . ?
H3SS C3SD H3SU 109.5 . . ?
H3ST C3SD H3SU 109.5 . . ?
O1S6 C1S6 N1S6 124.6(10) . . ?
O1S6 C1S6 H1S6 117.7 . . ?
N1S6 C1S6 H1S6 117.7 . . ?
N1S6 C2S6 H2SP 109.5 . . ?
N1S6 C2S6 H2SQ 109.5 . . ?
H2SP C2S6 H2SQ 109.5 . . ?
N1S6 C2S6 H2SR 109.5 . . ?
H2SP C2S6 H2SR 109.5 . . ?
H2SQ C2S6 H2SR 109.5 . . ?
C144 C134 C184 117.4(2) . . ?
C144 C134 C104 121.0(2) . . ?
C184 C134 C104 121.6(2) . . ?
C144 C134 C10L 122.2(3) . . ?
C184 C134 C10L 120.3(3) . . ?
C104 C134 C10L 2.7(6) . . ?
C134 C144 C154 122.0(2) . . ?
C134 C144 H144 119.0 . . ?
C154 C144 H144 119.0 . . ?
C134 C184 C174 121.3(2) . . ?
C134 C184 H184 119.4 . . ?
C174 C184 H184 119.4 . . ?
C184 C174 C164 120.1(2) . . ?
C184 C174 H174 119.9 . . ?
C164 C174 H174 119.9 . . ?
C164 C154 C144 120.0(2) . . ?
C164 C154 H154 120.0 . . ?
C144 C154 H154 120.0 . . ?
C3 C11L C10L 79.1(8) . . ?
C3 C11L C12L 93.6(8) . . ?
C10L C11L C12L 121.5(4) . . ?
C3 C11L C104 77.3(8) . . ?
C10L C11L C104 1.8(6) . . ?
C12L C11L C104 120.9(3) . . ?
C3 C11L C2 69.4(7) . . ?
C10L C11L C2 115.9(5) . . ?
C12L C11L C2 24.2(3) . . ?
C104 C11L C2 114.6(4) . . ?
C3 C11L H11L 99.1 . . ?
C10L C11L H11L 118.9 . . ?
C12L C11L H11L 119.6 . . ?
C104 C11L H11L 119.6 . . ?
C2 C11L H11L 120.1 . . ?
C2 C12L C7L 89.1(9) . . ?
C2 C12L C11L 86.4(8) . . ?
C7L C12L C11L 122.7(4) . . ?
C2 C12L C74 81.7(9) . . ?
C7L C12L C74 7.7(5) . . ?
C11L C12L C74 119.8(3) . . ?
C2 C12L C3 62.3(7) . . ?
C7L C12L C3 116.6(5) . . ?
C11L C12L C3 24.2(3) . . ?
C74 C12L C3 110.8(4) . . ?
C2 C12L H12L 101.9 . . ?
C7L C12L H12L 116.7 . . ?
C11L C12L H12L 120.1 . . ?
C74 C12L H12L 120.1 . . ?
C3 C12L H12L 123.7 . . ?
C84 C74 C8L 34.2(4) . . ?
C84 C74 C12L 119.4(3) . . ?
C8L C74 C12L 105.1(5) . . ?
C84 C74 N24 125.7(3) . . ?
C8L C74 N24 124.4(4) . . ?
C12L C74 N24 114.6(3) . . ?
C84 C74 C2 115.9(5) . . ?
C8L C74 C2 116.9(5) . . ?
C12L C74 C2 24.5(3) . . ?
N24 C74 C2 115.4(4) . . ?
C8L C84 C74 73.4(6) . . ?
C8L C84 C94 89.1(6) . . ?
C74 C84 C94 119.6(3) . . ?
C8L C84 C7L 66.2(5) . . ?
C74 C84 C7L 7.5(5) . . ?
C94 C84 C7L 115.8(4) . . ?
C8L C84 C9L 61.5(5) . . ?
C74 C84 C9L 109.0(4) . . ?
C94 C84 C9L 27.7(3) . . ?
C7L C84 C9L 102.6(4) . . ?
C8L C84 H84 107.5 . . ?
C74 C84 H84 120.2 . . ?
C94 C84 H84 120.2 . . ?
C7L C84 H84 123.6 . . ?
C9L C84 H84 123.8 . . ?
C9L C94 C104 75.2(7) . . ?
C9L C94 C84 91.1(6) . . ?
C104 C94 C84 123.2(3) . . ?
C9L C94 C10L 73.2(7) . . ?
C104 C94 C10L 2.5(5) . . ?
C84 C94 C10L 121.4(4) . . ?
C9L C94 C8L 60.7(5) . . ?
C104 C94 C8L 108.8(4) . . ?
C84 C94 C8L 30.5(3) . . ?
C10L C94 C8L 106.4(4) . . ?
C9L C94 H94 104.4 . . ?
C104 C94 H94 118.4 . . ?
C84 C94 H94 118.4 . . ?
C10L C94 H94 120.2 . . ?
C8L C94 H94 124.6 . . ?
C94 C104 C9L 30.9(4) . . ?
C94 C104 C11L 116.7(3) . . ?
C9L C104 C11L 107.0(5) . . ?
C94 C104 C3 113.2(5) . . ?
C9L C104 C3 118.4(5) . . ?
C11L C104 C3 26.2(4) . . ?
C94 C104 C134 122.1(3) . . ?
C9L C104 C134 122.8(4) . . ?
C11L C104 C134 121.2(3) . . ?
C3 C104 C134 118.5(4) . . ?
C9C1 C7C1 C2C1 111.7(9) . . ?
C9C1 C7C1 C8C1 109.0(9) . . ?
C2C1 C7C1 C8C1 109.7(8) . . ?
C9C1 C7C1 H7C1 108.8 . . ?
C2C1 C7C1 H7C1 108.8 . . ?
C8C1 C7C1 H7C1 108.8 . . ?
C7C1 C8C1 H8CD 109.5 . . ?
C7C1 C8C1 H8CE 109.5 . . ?
H8CD C8C1 H8CE 109.5 . . ?
C7C1 C8C1 H8CF 109.5 . . ?
H8CD C8C1 H8CF 109.5 . . ?
H8CE C8C1 H8CF 109.5 . . ?
C8D1 C7D1 C9D1 111.7(10) . . ?
C8D1 C7D1 C2D1 115.3(10) . . ?
C9D1 C7D1 C2D1 109.8(8) . . ?
C8D1 C7D1 H7D1 106.5 . . ?
C9D1 C7D1 H7D1 106.5 . . ?
C2D1 C7D1 H7D1 106.5 . . ?
C7D1 C9D1 H9DD 109.5 . . ?
C7D1 C9D1 H9DE 109.5 . . ?
H9DD C9D1 H9DE 109.5 . . ?
C7D1 C9D1 H9DF 109.5 . . ?
H9DD C9D1 H9DF 109.5 . . ?
H9DE C9D1 H9DF 109.5 . . ?
C7D1 C8D1 H8DD 109.5 . . ?
C7D1 C8D1 H8DE 109.5 . . ?
H8DD C8D1 H8DE 109.5 . . ?
C7D1 C8D1 H8DF 109.5 . . ?
H8DD C8D1 H8DF 109.5 . . ?
H8DE C8D1 H8DF 109.5 . . ?
C8C2 C7C2 C9C2 108.0(7) . . ?
C8C2 C7C2 C4C2 114.9(6) . . ?
C9C2 C7C2 C4C2 113.4(6) . . ?
C8C2 C7C2 H7C2 106.7 . . ?
C9C2 C7C2 H7C2 106.7 . . ?
C4C2 C7C2 H7C2 106.7 . . ?
C5M C4M C3M 120.0 . . ?
C5M C4M H4M 120.0 . . ?
C3M C4M H4M 120.0 . . ?
C6M C5M C4M 120.0 . . ?
C6M C5M C5M 118.1(7) . 2_665 ?
C4M C5M C5M 120.7(7) . 2_665 ?
C7M C6M C5M 120.0 . . ?
C7M C6M H6M 120.0 . . ?
C5M C6M H6M 120.0 . . ?
C2M C7M C6M 120.0 . . ?
C2M C7M H7M 120.0 . . ?
C6M C7M H7M 120.0 . . ?
C7M C2M C3M 120.0 . . ?
C7M C2M C110 120.0(4) . . ?
C3M C2M C110 120.0(4) . . ?
C2M C3M C4M 120.0 . . ?
C2M C3M H3M 120.0 . . ?
C4M C3M H3M 120.0 . . ?
C58A C68A C78A 120.0 . . ?
C58A C68A H68A 120.0 . . ?
C78A C68A H68A 120.0 . . ?
C48A C58A C68A 120.0 . . ?
C48A C58A C58A 121.1(6) . 2 ?
C68A C58A C58A 117.4(6) . 2 ?
C58A C48A C38A 120.0 . . ?
C58A C48A H48A 120.0 . . ?
C38A C48A H48A 120.0 . . ?
C28A C38A C48A 120.0 . . ?
C28A C38A H38A 120.0 . . ?
C48A C38A H38A 120.0 . . ?
C78A C28A C38A 120.0 . . ?
C78A C28A C18 120.5(4) . . ?
C38A C28A C18 119.4(3) . . ?
C28A C78A C68A 120.0 . . ?
C28A C78A H78A 120.0 . . ?
C68A C78A H78A 120.0 . . ?
C26A C76A C66A 120.0 . . ?
C26A C76A H76A 120.0 . . ?
C66A C76A H76A 120.0 . . ?
C76A C26A C36A 120.0 . . ?
C76A C26A C16 127.5(5) . . ?
C36A C26A C16 112.4(5) . . ?
C46A C36A C26A 120.0 . . ?
C46A C36A H36A 120.0 . . ?
C26A C36A H36A 120.0 . . ?
C56A C46A C36A 120.0 . . ?
C56A C46A H46A 120.0 . . ?
C36A C46A H46A 120.0 . . ?
C46A C56A C66A 120.0 . . ?
C46A C56A C86 116.0(5) . . ?
C66A C56A C86 123.9(5) . . ?
C56A C66A C76A 120.0 . . ?
C56A C66A H66A 120.0 . . ?
C76A C66A H66A 120.0 . . ?
C7K C6K C5K 120.0 . . ?
C7K C6K H6K 120.0 . . ?
C5K C6K H6K 120.0 . . ?
C2K C7K C6K 120.0 . . ?
C2K C7K H7K 120.0 . . ?
C6K C7K H7K 120.0 . . ?
C7K C2K C3K 120.0 . . ?
C7K C2K C111 116.7(4) . . ?
C3K C2K C111 123.3(4) . . ?
C4K C3K C2K 120.0 . . ?
C4K C3K H3K 120.0 . . ?
C2K C3K H3K 120.0 . . ?
C3K C4K C5K 120.0 . . ?
C3K C4K H4K 120.0 . . ?
C5K C4K H4K 120.0 . . ?
C4K C5K C6K 120.0 . . ?
C4K C5K C5K 126.1(8) . 2_565 ?
C6K C5K C5K 113.0(8) . 2_565 ?
C79 C69 C59 120.0 . . ?
C79 C69 H69 120.0 . . ?
C59 C69 H69 120.0 . . ?
C29 C79 C69 120.0 . . ?
C29 C79 H79 120.0 . . ?
C69 C79 H79 120.0 . . ?
C79 C29 C39 120.0 . . ?
C79 C29 C19 119.1(3) . . ?
C39 C29 C19 120.9(3) . . ?
C49 C39 C29 120.0 . . ?
C49 C39 H39 120.0 . . ?
C29 C39 H39 120.0 . . ?
C59 C49 C39 120.0 . . ?
C59 C49 H49 120.0 . . ?
C39 C49 H49 120.0 . . ?
C49 C59 C69 120.0 . . ?
C49 C59 C59 120.4(6) . 2_655 ?
C69 C59 C59 119.0(6) . 2_655 ?
C2E C1E C0E 123.0(5) . . ?
C2E C1E H1EA 118.5 . . ?
C0E C1E H1EA 118.5 . . ?
C4E C3E C2E 120.7(5) . . ?
C4E C3E H3E 119.6 . . ?
C2E C3E H3E 119.6 . . ?
C1E C2E C3E 117.6(5) . . ?
C1E C2E C7E 120.7(5) . . ?
C3E C2E C7E 121.6(5) . . ?
C3E C4E C5E 121.6(5) . . ?
C3E C4E H4E 119.2 . . ?
C5E C4E H4E 119.2 . . ?
C0E C5E C4E 116.6(5) . . ?
C0E C5E C6E 124.8(7) . . ?
C4E C5E C6E 118.6(7) . . ?
C5E1 C6E1 H6EA 109.5 . . ?
C5E1 C6E1 H6EB 109.5 . . ?
H6EA C6E1 H6EB 109.5 . . ?
C5E1 C6E1 H6EC 109.5 . . ?
H6EA C6E1 H6EC 109.5 . . ?
H6EB C6E1 H6EC 109.5 . . ?
C5E C6E H6ED 109.5 . . ?
C5E C6E H6EE 109.5 . . ?
H6ED C6E H6EE 109.5 . . ?
C5E C6E H6EF 109.5 . . ?
H6ED C6E H6EF 109.5 . . ?
H6EE C6E H6EF 109.5 . . ?
C8G1 C7G1 C9G1 136.8(9) . . ?
C8G1 C7G1 C4G1 108.8(8) . . ?
C9G1 C7G1 C4G1 112.3(8) . . ?
C8G1 C7G1 H7G1 94.7 . . ?
C9G1 C7G1 H7G1 94.7 . . ?
C4G1 C7G1 H7G1 94.7 . . ?
C2G1 C1G1 C0G1 116.7(7) . . ?
C2G1 C1G1 C6G1 124.4(7) . . ?
C0G1 C1G1 C6G1 118.9(8) . . ?
C3G1 C2G1 C1G1 123.0(6) . . ?
C3G1 C2G1 H2G1 118.5 . . ?
C1G1 C2G1 H2G1 118.5 . . ?
C4G1 C3G1 C2G1 121.5(6) . . ?
C4G1 C3G1 H3G1 119.3 . . ?
C2G1 C3G1 H3G1 119.3 . . ?
C3G1 C4G1 C5G1 116.4(6) . . ?
C3G1 C4G1 C7G1 121.2(7) . . ?
C5G1 C4G1 C7G1 122.4(7) . . ?
C0G1 C5G1 C4G1 122.8(6) . . ?
C0G1 C5G1 H5G1 118.6 . . ?
C4G1 C5G1 H5G1 118.6 . . ?
C5G1 C0G1 C1G1 119.6(6) . . ?
C1G1 C6G1 H6GD 109.5 . . ?
C1G1 C6G1 H6GE 109.5 . . ?
H6GD C6G1 H6GE 109.5 . . ?
C1G1 C6G1 H6GF 109.5 . . ?
H6GD C6G1 H6GF 109.5 . . ?
H6GE C6G1 H6GF 109.5 . . ?
C9G C7G C4G 112.3(9) . . ?
C9G C7G C8G 123.5(9) . . ?
C4G C7G C8G 116.1(7) . . ?
C9G C7G H7G 99.5 . . ?
C4G C7G H7G 99.5 . . ?
C8G C7G H7G 99.5 . . ?
C3F1 C2F1 C1F1 120.0 . . ?
C3F1 C2F1 C7F1 117.3(9) . . ?
C1F1 C2F1 C7F1 122.7(9) . . ?
C4F1 C3F1 C2F1 120.0 . . ?
C4F1 C3F1 H3F1 120.0 . . ?
C2F1 C3F1 H3F1 120.0 . . ?
C3F1 C4F1 C5F1 120.0 . . ?
C3F1 C4F1 H4F1 120.0 . . ?
C5F1 C4F1 H4F1 120.0 . . ?
C8F C5F1 C0F1 100.6(9) . . ?
C8F C5F1 C4F1 136.7(9) . . ?
C0F1 C5F1 C4F1 120.0 . . ?
C8F C5F1 C7F 66.0(8) . . ?
C0F1 C5F1 C7F 46.0(5) . . ?
C4F1 C5F1 C7F 133.8(6) . . ?
C8F C5F1 C6F1 29.5(9) . . ?
C0F1 C5F1 C6F1 118.6(10) . . ?
C4F1 C5F1 C6F1 120.7(10) . . ?
C7F C5F1 C6F1 94.3(10) . . ?
C8F C5F1 C9F 109.7(10) . . ?
C0F1 C5F1 C9F 60.8(5) . . ?
C4F1 C5F1 C9F 80.8(5) . . ?
C7F C5F1 C9F 53.4(5) . . ?
C6F1 C5F1 C9F 138.1(12) . . ?
C7F C0F1 C4F 82.1(8) . . ?
C7F C0F1 O1F1 69.2(9) . . ?
C4F C0F1 O1F1 28.5(7) . . ?
C7F C0F1 C1F1 126.3(9) . . ?
C4F C0F1 C1F1 95.8(8) . . ?
O1F1 C0F1 C1F1 124.1(10) . . ?
C7F C0F1 C5F1 75.0(8) . . ?
C4F C0F1 C5F1 144.1(8) . . ?
O1F1 C0F1 C5F1 115.9(10) . . ?
C1F1 C0F1 C5F1 120.0 . . ?
C7F C0F1 C5F 131.7(7) . . ?
C4F C0F1 C5F 58.0(5) . . ?
O1F1 C0F1 C5F 62.8(8) . . ?
C1F1 C0F1 C5F 86.9(6) . . ?
C5F1 C0F1 C5F 121.6(7) . . ?
C7F C0F1 C9F 63.0(7) . . ?
C4F C0F1 C9F 120.2(10) . . ?
O1F1 C0F1 C9F 126.9(12) . . ?
C1F1 C0F1 C9F 72.9(5) . . ?
C5F1 C0F1 C9F 72.8(5) . . ?
C5F C0F1 C9F 159.6(8) . . ?
C7F C0F1 C8F 50.5(6) . . ?
C4F C0F1 C8F 108.8(6) . . ?
O1F1 C0F1 C8F 81.4(8) . . ?
C1F1 C0F1 C8F 153.3(5) . . ?
C5F1 C0F1 C8F 35.7(5) . . ?
C5F C0F1 C8F 114.8(6) . . ?
C9F C0F1 C8F 85.4(6) . . ?
C0F1 C1F1 C2F1 120.0 . . ?
C0F1 C1F1 C9F 60.7(5) . . ?
C2F1 C1F1 C9F 80.9(5) . . ?
C0F1 C1F1 C4F 37.9(4) . . ?
C2F1 C1F1 C4F 157.8(4) . . ?
C9F C1F1 C4F 83.1(5) . . ?
C0F1 C1F1 H1F1 120.0 . . ?
C2F1 C1F1 H1F1 120.0 . . ?
C9F C1F1 H1F1 130.4 . . ?
C4F C1F1 H1F1 82.1 . . ?
C4F O1F1 C0F1 71.8(17) . . ?
C4F O1F1 C7F 96.4(18) . . ?
C0F1 O1F1 C7F 53.4(9) . . ?
C4F O1F1 C5F 68.1(13) . . ?
C0F1 O1F1 C5F 70.6(10) . . ?
C7F O1F1 C5F 123.8(12) . . ?
C4F O1F1 C3F 40.1(13) . . ?
C0F1 O1F1 C3F 109.3(11) . . ?
C7F O1F1 C3F 107.9(10) . . ?
C5F O1F1 C3F 93.7(7) . . ?
C4F O1F1 H1FA 37.8 . . ?
C0F1 O1F1 H1FA 109.5 . . ?
C7F O1F1 H1FA 117.2 . . ?
C5F O1F1 H1FA 83.6 . . ?
C3F O1F1 H1FA 10.9 . . ?
C8F C6F1 C5F1 46.3(11) . . ?
C8F C6F1 H6FD 146.5 . . ?
C5F1 C6F1 H6FD 109.5 . . ?
C8F C6F1 H6FE 69.8 . . ?
C5F1 C6F1 H6FE 109.5 . . ?
H6FD C6F1 H6FE 109.5 . . ?
C8F C6F1 H6FF 101.7 . . ?
C5F1 C6F1 H6FF 109.5 . . ?
H6FD C6F1 H6FF 109.5 . . ?
H6FE C6F1 H6FF 109.5 . . ?
C7G1 C8G1 H8GA 109.5 . . ?
C7G1 C8G1 H8GB 109.5 . . ?
H8GA C8G1 H8GB 109.5 . . ?
C7G1 C8G1 H8GC 109.5 . . ?
H8GA C8G1 H8GC 109.5 . . ?
H8GB C8G1 H8GC 109.5 . . ?
C7G1 C9G1 H9GA 109.5 . . ?
C7G1 C9G1 H9GB 109.5 . . ?
H9GA C9G1 H9GB 109.5 . . ?
C7G1 C9G1 H9GC 109.5 . . ?
H9GA C9G1 H9GC 109.5 . . ?
H9GB C9G1 H9GC 109.5 . . ?
C7G C9G H9GD 109.5 . . ?
C7G C9G H9GE 109.5 . . ?
H9GD C9G H9GE 109.5 . . ?
C7G C9G H9GF 109.5 . . ?
H9GD C9G H9GF 109.5 . . ?
H9GE C9G H9GF 109.5 . . ?
C7G C8G H8GD 109.5 . . ?
C7G C8G H8GE 109.5 . . ?
H8GD C8G H8GE 109.5 . . ?
C7G C8G H8GF 109.5 . . ?
H8GD C8G H8GF 109.5 . . ?
H8GE C8G H8GF 109.5 . . ?
C7F1 C8F1 H8FD 109.5 . . ?
C7F1 C8F1 H8FE 109.5 . . ?
H8FD C8F1 H8FE 109.5 . . ?
C7F1 C8F1 H8FF 109.5 . . ?
H8FD C8F1 H8FF 109.5 . . ?
H8FE C8F1 H8FF 109.5 . . ?
C7F1 C9F1 H9FD 109.5 . . ?
C7F1 C9F1 H9FE 109.5 . . ?
H9FD C9F1 H9FE 109.5 . . ?
C7F1 C9F1 H9FF 109.5 . . ?
H9FD C9F1 H9FF 109.5 . . ?
H9FE C9F1 H9FF 109.5 . . ?
C95 C85 C135 120.0 . . ?
C95 C85 C5N 124.0(4) . . ?
C135 C85 C5N 114.5(4) . . ?
C85 C95 C105 120.0 . . ?
C85 C95 H95 120.0 . . ?
C105 C95 H95 120.0 . . ?
C115 C105 C95 120.0 . . ?
C115 C105 H105 120.0 . . ?
C95 C105 H105 120.0 . . ?
C105 C115 C125 120.0 . . ?
C105 C115 C185 120.7(4) . . ?
C125 C115 C185 119.3(4) . . ?
C115 C125 C135 120.0 . . ?
C115 C125 H125 120.0 . . ?
C135 C125 H125 120.0 . . ?
C125 C135 C85 120.0 . . ?
C125 C135 H135 120.0 . . ?
C85 C135 H135 120.0 . . ?
C1S7 N1S7 C3S7 123.8(13) . . ?
C1S7 N1S7 C2S7 123.2(13) . . ?
C3S7 N1S7 C2S7 112.6(12) . . ?
C1S7 N1S7 C6F 83.9(9) . . ?
C3S7 N1S7 C6F 152.3(11) . . ?
C2S7 N1S7 C6F 40.4(7) . . ?
C2F C1S7 N1S7 153.3(15) . . ?
C2F C1S7 O1S7 39.1(7) . . ?
N1S7 C1S7 O1S7 128.6(14) . . ?
C2F C1S7 C1F 56.3(6) . . ?
N1S7 C1S7 C1F 106.2(11) . . ?
O1S7 C1S7 C1F 23.1(6) . . ?
C2F C1S7 H1S7 82.2 . . ?
N1S7 C1S7 H1S7 115.7 . . ?
O1S7 C1S7 H1S7 115.7 . . ?
C1F C1S7 H1S7 137.6 . . ?
C1F O1S7 C2F 134.3(18) . . ?
C1F O1S7 C1S7 111.2(14) . . ?
C2F O1S7 C1S7 61.2(10) . . ?
C1F O1S7 C0F 47.9(7) . . ?
C2F O1S7 C0F 135.9(12) . . ?
C1S7 O1S7 C0F 158.1(11) . . ?
C1F O1S7 C3F 136.6(13) . . ?
C2F O1S7 C3F 44.0(6) . . ?
C1S7 O1S7 C3F 100.7(9) . . ?
C0F O1S7 C3F 100.6(6) . . ?
N1S7 C3S7 H3SV 109.5 . . ?
N1S7 C3S7 H3SW 109.5 . . ?
H3SV C3S7 H3SW 109.5 . . ?
N1S7 C3S7 H3SX 109.5 . . ?
H3SV C3S7 H3SX 109.5 . . ?
H3SW C3S7 H3SX 109.5 . . ?
C6F C2S7 N1S7 85.9(11) . . ?
C6F C2S7 H2SV 65.6 . . ?
N1S7 C2S7 H2SV 109.5 . . ?
C6F C2S7 H2SW 164.4 . . ?
N1S7 C2S7 H2SW 109.5 . . ?
H2SV C2S7 H2SW 109.5 . . ?
C6F C2S7 H2SX 61.3 . . ?
N1S7 C2S7 H2SX 109.4 . . ?
H2SV C2S7 H2SX 109.5 . . ?
H2SW C2S7 H2SX 109.5 . . ?
C9F1 C7F1 C2F1 115.1(15) . . ?
C9F1 C7F1 C8F1 108.0(14) . . ?
C2F1 C7F1 C8F1 113.1(13) . . ?
C9F1 C7F1 H7F1 106.7 . . ?
C2F1 C7F1 H7F1 106.7 . . ?
C8F1 C7F1 H7F1 106.7 . . ?
C7H C9H1 H9HD 109.5 . . ?
C7H C9H1 H9HE 109.5 . . ?
H9HD C9H1 H9HE 109.5 . . ?
C7H C9H1 H9HF 109.5 . . ?
H9HD C9H1 H9HF 109.5 . . ?
H9HE C9H1 H9HF 109.5 . . ?
C7H C8H1 H8HD 109.5 . . ?
C7H C8H1 H8HE 109.5 . . ?
H8HD C8H1 H8HE 109.5 . . ?
C7H C8H1 H8HF 109.5 . . ?
H8HD C8H1 H8HF 109.5 . . ?
H8HE C8H1 H8HF 109.5 . . ?
C5I C4I C3I 120.0 . . ?
C5I C4I H4I 120.0 . . ?
C3I C4I H4I 120.0 . . ?
C0I C5I C4I 120.0 . . ?
C0I C5I C6I 118.1(6) . . ?
C4I C5I C6I 121.9(6) . . ?
O1I C0I C5I 118.4(4) . . ?
O1I C0I C1I 121.6(4) . . ?
C5I C0I C1I 120.0 . . ?
C0I C1I C2I 120.0 . . ?
C0I C1I H1IA 120.0 . . ?
C2I C1I H1IA 120.0 . . ?
C3I C2I C1I 120.0 . . ?
C3I C2I C7I 119.4(4) . . ?
C1I C2I C7I 120.5(4) . . ?
C2I C3I C4I 120.0 . . ?
C2I C3I H3I 120.0 . . ?
C4I C3I H3I 120.0 . . ?
C8I C7I C9I 110.3(7) . . ?
C8I C7I C2I 114.5(6) . . ?
C9I C7I C2I 112.9(6) . . ?
C8I C7I H7I 106.2 . . ?
C9I C7I H7I 106.2 . . ?
C2I C7I H7I 106.2 . . ?
C1SC N1SC C2SC 142.6(17) . . ?
C1SC N1SC C3SC 110.0(14) . . ?
C2SC N1SC C3SC 103.4(14) . . ?
O1SC C1SC N1SC 136.8(19) . . ?
O1SC C1SC H1SC 111.6 . . ?
N1SC C1SC H1SC 111.6 . . ?
N1SC C2SC H2SY 109.5 . . ?
N1SC C2SC H 109.5 . . ?
H2SY C2SC H 109.5 . . ?
N1SC C2SC HA 109.5 . . ?
H2SY C2SC HA 109.5 . . ?
H C2SC HA 109.5 . . ?
N1SC C3SC H3SY 109.5 . . ?
N1SC C3SC HB 109.5 . . ?
H3SY C3SC HB 109.5 . . ?
N1SC C3SC HC 109.5 . . ?
H3SY C3SC HC 109.5 . . ?
HB C3SC HC 109.5 . . ?
C7I1 C8I1 H8ID 109.5 . . ?
C7I1 C8I1 H8IE 109.5 . . ?
H8ID C8I1 H8IE 109.5 . . ?
C7I1 C8I1 H8IF 109.5 . . ?
H8ID C8I1 H8IF 109.5 . . ?
H8IE C8I1 H8IF 109.5 . . ?
C7I C8I H8IA 109.5 . . ?
C7I C8I H8IB 109.5 . . ?
H8IA C8I H8IB 109.5 . . ?
C7I C8I H8IC 109.5 . . ?
H8IA C8I H8IC 109.5 . . ?
H8IB C8I H8IC 109.5 . . ?
C7I C9I H9IA 109.5 . . ?
C7I C9I H9IB 109.5 . . ?
H9IA C9I H9IB 109.5 . . ?
C7I C9I H9IC 109.5 . . ?
H9IA C9I H9IC 109.5 . . ?
H9IB C9I H9IC 109.5 . . ?
C5I1 C6I1 H6ID 109.5 . . ?
C5I1 C6I1 H6IE 109.5 . . ?
H6ID C6I1 H6IE 109.5 . . ?
C5I1 C6I1 H6IF 109.5 . . ?
H6ID C6I1 H6IF 109.5 . . ?
H6IE C6I1 H6IF 109.5 . . ?
C0I1 O1I1 H1IB 109.4(5) . . ?
C1SD N1SD C2SD 122.3(16) . . ?
C1SD N1SD C3SD 121.7(18) . . ?
C2SD N1SD C3SD 115.7(17) . . ?
N1S6 C3S6 H3SP 109.5 . . ?
N1S6 C3S6 H3SQ 109.5 . . ?
H3SP C3S6 H3SQ 109.5 . . ?
N1S6 C3S6 H3SR 109.5 . . ?
H3SP C3S6 H3SR 109.5 . . ?
H3SQ C3S6 H3SR 109.5 . . ?
O1SD C1SD N1SD 125.9(17) . . ?
O1SD C1SD H1SD 117.1 . . ?
N1SD C1SD H1SD 117.1 . . ?
N1SD C2SD H2SS 109.5 . . ?
N1SD C2SD H2ST 109.5 . . ?
H2SS C2SD H2ST 109.5 . . ?
N1SD C2SD H2SU 109.5 . . ?
H2SS C2SD H2SU 109.5 . . ?
H2ST C2SD H2SU 109.5 . . ?
C16A C17A C18A 119.7(9) . . ?
C16A C17A H17A 120.1 . . ?
C18A C17A H17A 120.1 . . ?
C13A C18A C17A 127.7(9) . . ?
C13A C18A H18A 116.2 . . ?
C17A C18A H18A 116.2 . . ?
C18A C13A C141 111.7(8) . . ?
C18A C13A C101 122.7(8) . . ?
C141 C13A C101 124.6(9) . . ?
C17A C16A C151 117.6(8) . . ?
C17A C16A N31 118.7(9) . . ?
C151 C16A N31 122.2(9) . . ?
O11A C61A N21 127.2(3) . . ?
O11A C61A C31 117.4(3) . . ?
N21 C61A C31 114.94(9) . . ?
O2 C1S2 N1S2 135.0(11) . . ?
O2 C1S2 H1S2 112.5 . . ?
N1S2 C1S2 H1S2 112.5 . . ?
C3S2 N1S2 C1S2 143.5(11) . . ?
C3S2 N1S2 C2S2 106.4(9) . . ?
C1S2 N1S2 C2S2 110.1(9) . . ?
N1S2 C2S2 H2SZ 109.5 . . ?
N1S2 C2S2 HD 109.5 . . ?
H2SZ C2S2 HD 109.5 . . ?
N1S2 C2S2 HE 109.5 . . ?
H2SZ C2S2 HE 109.5 . . ?
HD C2S2 HE 109.5 . . ?
N1S2 C3S2 H3SZ 109.5 . . ?
N1S2 C3S2 HF 109.5 . . ?
H3SZ C3S2 HF 109.5 . . ?
N1S2 C3S2 HG 109.5 . . ?
H3SZ C3S2 HG 109.5 . . ?
HF C3S2 HG 109.5 . . ?
O1SA C1SA N1SA 128.4(13) . . ?
O1SA C1SA H1SA 115.8 . . ?
N1SA C1SA H1SA 115.8 . . ?
C1SA N1SA C2SA 117.5(12) . . ?
C1SA N1SA C3SA 108.4(9) . . ?
C2SA N1SA C3SA 133.5(11) . . ?
N1SA C3SA H3S 109.5 . . ?
N1SA C3SA HH 109.5 . . ?
H3S C3SA HH 109.5 . . ?
N1SA C3SA HI 109.5 . . ?
H3S C3SA HI 109.5 . . ?
HH C3SA HI 109.5 . . ?
N1SA C2SA H2S 109.5 . . ?
N1SA C2SA HJ 109.5 . . ?
H2S C2SA HJ 109.5 . . ?
N1SA C2SA HK 109.5 . . ?
H2S C2SA HK 109.5 . . ?
HJ C2SA HK 109.5 . . ?
C11L C3 C2 84.9(8) . . ?
C11L C3 C10L 73.9(8) . . ?
C2 C3 C10L 120.0 . . ?
C11L C3 C104 76.5(8) . . ?
C2 C3 C104 120.2(3) . . ?
C10L C3 C104 2.6(6) . . ?
C11L C3 C12L 62.2(7) . . ?
C2 C3 C12L 22.8(3) . . ?
C10L C3 C12L 108.3(3) . . ?
C104 C3 C12L 109.4(5) . . ?
C11L C3 H3 111.5 . . ?
C2 C3 H3 120.0 . . ?
C10L C3 H3 120.0 . . ?
C104 C3 H3 119.8 . . ?
C12L C3 H3 127.5 . . ?
C12L C2 C7L 65.0(8) . . ?
C12L C2 C3 94.9(8) . . ?
C7L C2 C3 120.0 . . ?
C12L C2 C74 73.8(8) . . ?
C7L C2 C74 9.0(5) . . ?
C3 C2 C74 119.1(3) . . ?
C12L C2 C11L 69.3(8) . . ?
C7L C2 C11L 108.1(3) . . ?
C3 C2 C11L 25.7(3) . . ?
C74 C2 C11L 111.2(5) . . ?
C12L C2 H2 109.7 . . ?
C7L C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C74 C2 H2 120.1 . . ?
C11L C2 H2 126.2 . . ?
C12L C7L C8L 112.9(4) . . ?
C12L C7L C2 25.9(4) . . ?
C8L C7L C2 120.0 . . ?
C12L C7L N24 123.1(5) . . ?
C8L C7L N24 121.6(5) . . ?
C2 C7L N24 117.6(5) . . ?
C12L C7L C84 120.1(5) . . ?
C8L C7L C84 32.1(3) . . ?
C2 C7L C84 111.3(3) . . ?
N24 C7L C84 114.7(5) . . ?
C84 C8L C74 72.4(6) . . ?
C84 C8L C7L 81.7(6) . . ?
C74 C8L C7L 9.5(5) . . ?
C84 C8L C9L 87.8(6) . . ?
C74 C8L C9L 120.7(4) . . ?
C7L C8L C9L 120.0 . . ?
C84 C8L C94 60.4(5) . . ?
C74 C8L C94 106.4(5) . . ?
C7L C8L C94 110.1(3) . . ?
C9L C8L C94 27.4(3) . . ?
C84 C8L H8L 100.6 . . ?
C74 C8L H8L 118.4 . . ?
C7L C8L H8L 120.0 . . ?
C9L C8L H8L 120.0 . . ?
C94 C8L H8L 123.0 . . ?
C94 C9L C104 73.9(7) . . ?
C94 C9L C8L 91.9(7) . . ?
C104 C9L C8L 121.2(4) . . ?
C94 C9L C10L 76.4(7) . . ?
C104 C9L C10L 3.0(6) . . ?
C8L C9L C10L 120.0 . . ?
C94 C9L C84 61.2(6) . . ?
C104 C9L C84 109.8(5) . . ?
C8L C9L C84 30.7(3) . . ?
C10L C9L C84 110.2(3) . . ?
C94 C9L H9L 101.6 . . ?
C104 C9L H9L 118.7 . . ?
C8L C9L H9L 120.0 . . ?
C10L C9L H9L 120.0 . . ?
C84 C9L H9L 120.9 . . ?
C11L C10L C9L 109.7(3) . . ?
C11L C10L C3 27.0(4) . . ?
C9L C10L C3 120.0 . . ?
C11L C10L C94 118.0(4) . . ?
C9L C10L C94 30.4(3) . . ?
C3 C10L C94 112.8(3) . . ?
C11L C10L C134 123.8(6) . . ?
C9L C10L C134 120.7(5) . . ?
C3 C10L C134 119.3(5) . . ?
C94 C10L C134 118.0(6) . . ?
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
Zn2 O45 2.0100(14) 1_655 ?
Zn2 O22 2.0326(15) . ?
Zn2 N41 2.0337(16) 1_556 ?
Zn2 O23 2.0488(15) . ?
Zn2 O46 2.0566(15) 1_645 ?
Zn2 Zn1 2.9451(4) . ?
Zn4 O25 2.0163(15) . ?
Zn4 O42 2.0164(14) 1_565 ?
Zn4 N44 2.0337(17) 1_556 ?
Zn4 O43 2.0561(16) . ?
Zn4 O26 2.0769(16) . ?
Zn4 Zn3 2.9452(4) . ?
Zn3 O15 2.0136(15) . ?
Zn3 O16 2.0174(16) . ?
Zn3 N14 2.0213 . ?
Zn3 O33 2.0452(15) . ?
Zn3 O32 2.0651(14) 1_565 ?
Zn1 O13 2.0252(16) . ?
Zn1 N11 2.0283 . ?
Zn1 O36 2.0294(15) 1_645 ?
Zn1 O35 2.0345(15) 1_655 ?
Zn1 O12 2.0430(15) . ?
Zn5 N17 2.0282 . ?
Zn5 O110 2.0327(15) . ?
Zn5 O18 2.0338(16) . ?
Zn5 O111 2.0413(16) . ?
Zn5 O19 2.0506(16) . ?
Zn5 Zn6 2.9457(4) . ?
Zn6 O28 2.0096(15) . ?
Zn6 O29 2.0229(16) . ?
Zn6 O210 2.0242(17) . ?
Zn6 N47 2.0278(15) 1_554 ?
Zn6 O211 2.0396(17) . ?
O32 C142 1.249(2) . ?
O32 Zn3 2.0652(14) 1_545 ?
O45 C185 1.258(2) . ?
O45 Zn2 2.0101(14) 1_455 ?
O22 C12 1.254(3) . ?
O42 C142 1.260(2) . ?
O42 Zn4 2.0163(14) 1_545 ?
O1B C0B 1.3773(18) . ?
O1B H1B 0.82(3) . ?
O110 C110 1.247(2) . ?
O17 C67 1.238(3) . ?
O35 C185 1.252(2) . ?
O35 Zn1 2.0345(15) 1_455 ?
O46 C146 1.254(2) . ?
O46 Zn2 2.0566(15) 1_465 ?
O25 C15 1.254(3) . ?
O15 C15 1.254(3) . ?
O33 C143 1.250(2) . ?
O28 C18 1.250(2) . ?
O12 C12 1.260(3) . ?
O1A C0A 1.372(2) . ?
O1A H1A 0.73(4) . ?
O23 C13 1.252(3) . ?
O18 C18 1.252(2) . ?
O27 C197 1.222(3) . ?
O43 C143 1.256(2) . ?
O19 C19 1.252(2) . ?
O36 C146 1.255(2) . ?
O36 Zn1 2.0295(15) 1_465 ?
N11 C11 1.3900 . ?
N11 C51 1.3900 . ?
C11 C21 1.3900 . ?
C11 H11 0.9500 . ?
C21 C31 1.3900 . ?
C21 H21 0.9500 . ?
C31 C41 1.3900 . ?
C31 C61 1.509(4) . ?
C31 C61A 1.5200 . ?
C41 C51 1.3900 . ?
C41 H41 0.9500 . ?
C51 H51 0.9500 . ?
O1S1 C1S1 1.231(3) . ?
O111 C111 1.243(3) . ?
O16 C16 1.256(3) . ?
N41 C231 1.336(3) . ?
N41 C221 1.344(3) . ?
N41 Zn2 2.0338(16) 1_554 ?
O26 C16 1.252(3) . ?
N47 C237 1.341(2) . ?
N47 C227 1.351(2) . ?
N47 Zn6 2.0277(15) 1_556 ?
O13 C13 1.264(3) . ?
O29 C19 1.241(2) . ?
N44 C224 1.338(3) . ?
N44 C234 1.341(3) . ?
N44 Zn4 2.0338(17) 1_554 ?
O211 C111 1.250(3) . ?
O1S4 C1S4 1.232(3) . ?
O1H C1H 1.351(2) . ?
O1H H1H 0.8400 . ?
N37 C197 1.355(3) . ?
N37 C167 1.4266(18) . ?
N37 H37 0.8800 . ?
O210 C110 1.244(3) . ?
O21 C191 1.228(3) . ?
N27 C67 1.346(3) . ?
N27 C77 1.4276(18) . ?
N27 H27 0.8800 . ?
O1S5 C1S5 1.230(5) . ?
O1S3 C1S3 1.202(7) . ?
O1G C0G 1.275(5) . ?
O1G C0G1 1.470(7) . ?
O1G H1G 0.8400 . ?
N21 C61 1.349(4) . ?
N21 C61A 1.358(2) . ?
N21 C71 1.4271(19) . ?
N21 H21A 0.8800 . ?
N21 H21B 0.8800 . ?
N1S1 C1S1 1.327(3) . ?
N1S1 C2S1 1.451(3) . ?
N1S1 C3S1 1.452(3) . ?
C227 C217 1.386(3) . ?
C227 H227 0.9500 . ?
O14 C64 1.213(3) . ?
N31 C191 1.336(3) . ?
N31 C161 1.427(2) . ?
N31 C16A 1.440(10) . ?
N31 H31A 0.8800 . ?
N31 H31 0.8800 . ?
N34 C194 1.342(3) . ?
N34 C164 1.422(3) . ?
N34 H34 0.8800 . ?
O1E C0E 1.352(4) . ?
O1E H1E 0.817(19) . ?
O24 C194 1.217(3) . ?
C217 C207 1.392(3) . ?
C217 H217 0.9500 . ?
C122 C112 1.3900 . ?
C122 C132 1.3900 . ?
C122 H122 0.9500 . ?
C112 C102 1.3900 . ?
C112 C142 1.510(2) . ?
C102 C92 1.3900 . ?
C102 H102 0.9500 . ?
C92 C82 1.3900 . ?
C92 H92 0.9500 . ?
C82 C132 1.3900 . ?
C82 C52 1.5306(12) . ?
C132 H132 0.9500 . ?
C47 C57 1.3900 . ?
C47 C37 1.3900 . ?
C47 H47 0.9500 . ?
C57 N17 1.3900 . ?
C57 H57 0.9500 . ?
N17 C17 1.3900 . ?
C17 C27 1.3900 . ?
C17 H17 0.9500 . ?
C27 C37 1.3900 . ?
C27 H27A 0.9500 . ?
C37 C67 1.514(2) . ?
C146 C116 1.509(2) . ?
C0B C5B 1.3900 . ?
C0B C1B 1.3900 . ?
C5B C4B 1.3900 . ?
C5B H5B 0.9500 . ?
C4B C3B 1.3900 . ?
C4B C7B 1.553(3) . ?
C3B C2B 1.3900 . ?
C3B H3B 0.9500 . ?
C2B C1B 1.3900 . ?
C2B H2B 0.9500 . ?
C1B C6B 1.536(3) . ?
C185 C11N 1.495(5) . ?
C185 C115 1.516(6) . ?
C197 C207 1.508(3) . ?
C207 C247 1.390(3) . ?
C19 C29A 1.485(4) . ?
C19 C29 1.535(4) . ?
C111 C211 1.497(3) . ?
C111 C2K 1.544(5) . ?
C247 C237 1.386(2) . ?
C247 H247 0.9500 . ?
C52 C42 1.3900 . ?
C52 C62 1.3900 . ?
C42 C32 1.3900 . ?
C42 H42 0.9500 . ?
C32 C22 1.3900 . ?
C32 H32 0.9500 . ?
C22 C72 1.3900 . ?
C22 C12 1.514(2) . ?
C72 C62 1.3900 . ?
C72 H72 0.9500 . ?
C62 H62 0.9500 . ?
C136 C86 1.3900 . ?
C136 C126 1.3900 . ?
C136 H136 0.9500 . ?
C86 C96 1.3900 . ?
C86 C56 1.5157(14) . ?
C86 C56A 1.528(5) . ?
C96 C106 1.3900 . ?
C96 H96 0.9500 . ?
C106 C116 1.3900 . ?
C106 H106 0.9500 . ?
C116 C126 1.3900 . ?
C126 H126 0.9500 . ?
N24 C64 1.357(3) . ?
N24 C74 1.413(4) . ?
N24 C7L 1.437(6) . ?
N24 H24 0.8800 . ?
C18 C28A 1.492(4) . ?
C18 C28 1.524(4) . ?
C143 C113 1.508(2) . ?
C15 C2N 1.503(4) . ?
C15 C25 1.516(4) . ?
C237 H237 0.9500 . ?
C224 C214 1.382(3) . ?
C224 H224 0.9500 . ?
C9AA C201 1.385(3) . ?
C9AA C221 1.385(3) . ?
C9AA H9AA 0.9500 . ?
C110 C210 1.500(4) . ?
C110 C2M 1.524(5) . ?
N1S4 C1S4 1.320(3) . ?
N1S4 C2S4 1.449(4) . ?
N1S4 C3S4 1.457(4) . ?
C201 C241 1.385(3) . ?
C201 C191 1.505(3) . ?
C34 C44 1.3900 . ?
C34 C24 1.3900 . ?
C34 C64 1.511(3) . ?
C44 C54 1.3900 . ?
C44 H44 0.9500 . ?
C54 N14 1.3900 . ?
C54 H54 0.9500 . ?
N14 C14 1.3900 . ?
C14 C24 1.3900 . ?
C14 H14 0.9500 . ?
C24 H24A 0.9500 . ?
C214 C204 1.391(3) . ?
C214 H214 0.9500 . ?
C221 H221 0.9500 . ?
C204 C244 1.383(3) . ?
C204 C194 1.506(3) . ?
C127 C117 1.3900 . ?
C127 C77 1.3900 . ?
C127 H127 0.9500 . ?
C117 C107 1.3900 . ?
C117 H117 0.9500 . ?
C107 C97 1.3900 . ?
C107 C137 1.5211(12) . ?
C97 C87 1.3900 . ?
C97 H97 0.9500 . ?
C87 C77 1.3900 . ?
C87 H87 0.9500 . ?
C13 C23 1.512(2) . ?
C101 C91 1.3900 . ?
C101 C2AA 1.3900 . ?
C101 C13A 1.445(10) . ?
C101 C131 1.521(2) . ?
C91 C81 1.3900 . ?
C91 H91 0.9500 . ?
C81 C71 1.3900 . ?
C81 H81 0.9500 . ?
C71 C121 1.3900 . ?
C121 C2AA 1.3900 . ?
C121 H121 0.9500 . ?
C2AA H2AA 0.9500 . ?
C231 C241 1.383(3) . ?
C231 H231 0.9500 . ?
C16 C26 1.516(2) . ?
C16 C26A 1.518(5) . ?
C1S1 H1S1 0.9500 . ?
C151 C141 1.3900 . ?
C151 C161 1.3900 . ?
C151 C16A 1.406(12) . ?
C151 H15A 0.9500 . ?
C151 H151 0.9500 . ?
C141 C131 1.3900 . ?
C141 C13A 1.422(11) . ?
C141 H14A 0.9500 . ?
C141 H141 0.9500 . ?
C131 C181 1.3900 . ?
C181 C171 1.3900 . ?
C181 H181 0.9500 . ?
C171 C161 1.3900 . ?
C171 H171 0.9500 . ?
C241 H241 0.9500 . ?
C33 C43 1.3900 . ?
C33 C23 1.3900 . ?
C33 H33 0.9500 . ?
C43 C53 1.3900 . ?
C43 H43 0.9500 . ?
C53 C63 1.3900 . ?
C53 C83 1.5200(13) . ?
C63 C73 1.3900 . ?
C63 H63 0.9500 . ?
C73 C23 1.3900 . ?
C73 H73 0.9500 . ?
C1S4 H1S4 0.9500 . ?
C93 C83 1.3900 . ?
C93 C103 1.3900 . ?
C93 H93 0.9500 . ?
C83 C133 1.3900 . ?
C133 C123 1.3900 . ?
C133 H133 0.9500 . ?
C123 C113 1.3900 . ?
C123 H123 0.9500 . ?
C113 C103 1.3900 . ?
C103 H103 0.9500 . ?
C234 C244 1.388(3) . ?
C234 H234 0.9500 . ?
C6A C1A 1.530(3) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C187 C177 1.3900 . ?
C187 C137 1.3900 . ?
C187 H187 0.9500 . ?
C177 C167 1.3900 . ?
C177 H177 0.9500 . ?
C167 C157 1.3900 . ?
C157 C147 1.3900 . ?
C157 H157 0.9500 . ?
C147 C137 1.3900 . ?
C147 H147 0.9500 . ?
C61 O11 1.227(5) . ?
C2A C1A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C1A C0A 1.3900 . ?
C0A C5A 1.3900 . ?
C5A C4A 1.3900 . ?
C5A H5A 0.9500 . ?
C4A C3A 1.3900 . ?
C4A C7A 1.543(3) . ?
C3A H3A 0.9500 . ?
C244 H244 0.9500 . ?
C0E C1E 1.381(7) . ?
C0E C1E1 1.3900 . ?
C0E C5E1 1.3900 . ?
C0E C5E 1.414(8) . ?
C1E1 C2E1 1.3900 . ?
C1E1 H1E1 0.9500 . ?
C2E1 C3E1 1.3900 . ?
C2E1 C7E 1.530(5) . ?
C3E1 C4E1 1.3900 . ?
C3E1 H3E1 0.9500 . ?
C4E1 C5E1 1.3900 . ?
C4E1 H4E1 0.9500 . ?
C5E1 C6E1 1.530(17) . ?
N1S3 C1S3 1.328(4) . ?
N1S3 C3S3 1.454(5) . ?
N1S3 C2S3 1.454(5) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C3S1 H3SA 0.9800 . ?
C3S1 H3SB 0.9800 . ?
C3S1 H3SC 0.9800 . ?
C1G C0G 1.3900 . ?
C1G C2G 1.3900 . ?
C1G C6G 1.530(12) . ?
C0G C5G 1.3900 . ?
C5G C4G 1.3900 . ?
C5G H5G 0.9500 . ?
C4G C3G 1.3900 . ?
C4G C7G 1.540(10) . ?
C3G C2G 1.3900 . ?
C3G H3G 0.9500 . ?
C2G H2G 0.9500 . ?
C2H C3H 1.3900 . ?
C2H C1H 1.3900 . ?
C2H H2H 0.9500 . ?
C3H C4H 1.3900 . ?
C3H C7H 1.522(4) . ?
C4H C5H 1.3900 . ?
C4H H4H 0.9500 . ?
C5H C3MA 1.3900 . ?
C5H H5H 0.9500 . ?
C3MA C1H 1.3900 . ?
C3MA C6H 1.522(4) . ?
C7E C2E 1.517(7) . ?
C7E C8E 1.528(4) . ?
C7E C9E 1.529(5) . ?
C7E H7E 1.0000 . ?
C7E H7EA 1.0000 . ?
C2S1 H2SA 0.9800 . ?
C2S1 H2SB 0.9800 . ?
C2S1 H2SC 0.9800 . ?
C9N C8N 1.3900 . ?
C9N C10N 1.3900 . ?
C9N H9N 0.9500 . ?
C8N C13N 1.3900 . ?
C8N C55 1.544(7) . ?
C13N C12N 1.3900 . ?
C13N H13N 0.9500 . ?
C12N C11N 1.3900 . ?
C12N H12N 0.9500 . ?
C11N C10N 1.3900 . ?
C10N H10N 0.9500 . ?
C7B C8B 1.524(4) . ?
C7B C9B 1.536(4) . ?
C7B H7B 1.0000 . ?
C7A C8A 1.513(5) . ?
C7A C9A 1.516(5) . ?
C7A H7A 1.0000 . ?
N1S5 C1S5 1.329(5) . ?
N1S5 C2S5 1.417(6) . ?
N1S5 C3S5 1.437(5) . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 0.9800 . ?
C49A C59A 1.3900 . ?
C49A C39A 1.3900 . ?
C49A H49A 0.9500 . ?
C59A C69A 1.3900 . ?
C59A C59A 1.605(8) 2_655 ?
C69A C79A 1.3900 . ?
C69A H69A 0.9500 . ?
C79A C29A 1.3900 . ?
C79A H79A 0.9500 . ?
C29A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
O1D2 C0D2 1.363(4) . ?
O1D2 H1D2 0.8400 . ?
C9E H9EA 0.9800 . ?
C9E H9EB 0.9800 . ?
C9E H9EC 0.9800 . ?
C1S3 H1S3 0.9500 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
O1I C0I 1.376(6) . ?
O1I H1I 0.8400 . ?
C1S5 H1S5 0.9500 . ?
C2S4 H2SD 0.9800 . ?
C2S4 H2SE 0.9800 . ?
C2S4 H2SF 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C68 C58 1.3900 . ?
C68 C78 1.3900 . ?
C68 H68 0.9500 . ?
C58 C48 1.3900 . ?
C58 C58 1.518(7) 2 ?
C48 C38 1.3900 . ?
C48 H48 0.9500 . ?
C38 C28 1.3900 . ?
C38 H38 0.9500 . ?
C28 C78 1.3900 . ?
C78 H78 0.9500 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9A H9AD 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C3S4 H3SD 0.9800 . ?
C3S4 H3SE 0.9800 . ?
C3S4 H3SF 0.9800 . ?
C7H C8H 1.489(9) . ?
C7H C9H 1.533(6) . ?
C7H C8H1 1.58(3) . ?
C7H C9H1 1.66(2) . ?
C7H H7H 1.0000 . ?
C7H H7HA 1.0000 . ?
C6G H6GA 0.9800 . ?
C6G H6GB 0.9800 . ?
C6G H6GC 0.9800 . ?
C6H H6HA 0.9800 . ?
C6H H6HB 0.9800 . ?
C6H H6HC 0.9800 . ?
C3S5 H3SG 0.9800 . ?
C3S5 H3SH 0.9800 . ?
C3S5 H3SI 0.9800 . ?
C9H H9HA 0.9800 . ?
C9H H9HB 0.9800 . ?
C9H H9HC 0.9800 . ?
C3S3 H3SJ 0.9800 . ?
C3S3 H3SK 0.9800 . ?
C3S3 H3SL 0.9800 . ?
C4D2 C5D2 1.3900 . ?
C4D2 C3D2 1.3900 . ?
C4D2 C7D2 1.521(7) . ?
C5D2 C0D2 1.3900 . ?
C5D2 H5D2 0.9500 . ?
C0D2 C1D2 1.3900 . ?
C1D2 C2D2 1.3900 . ?
C1D2 C6D2 1.497(9) . ?
C2D2 C3D2 1.3900 . ?
C2D2 H2D2 0.9500 . ?
C3D2 H3D2 0.9500 . ?
C6I C5I 1.534(9) . ?
C6I H6IA 0.9800 . ?
C6I H6IB 0.9800 . ?
C6I H6IC 0.9800 . ?
C2S3 H2SJ 0.9800 . ?
C2S3 H2SK 0.9800 . ?
C2S3 H2SL 0.9800 . ?
C8H H8HA 0.9800 . ?
C8H H8HB 0.9800 . ?
C8H H8HC 0.9800 . ?
C3I1 C2I1 1.3900 . ?
C3I1 C4I1 1.3900 . ?
C3I1 H3I1 0.9500 . ?
C2I1 C1I1 1.3900 . ?
C2I1 C7I1 1.535(12) . ?
C1I1 C0I1 1.3900 . ?
C1I1 H1I1 0.9500 . ?
C0I1 O1I1 1.303(6) . ?
C0I1 C5I1 1.3900 . ?
C5I1 C4I1 1.3900 . ?
C5I1 C6I1 1.49(2) . ?
C4I1 H4I1 0.9500 . ?
C2S5 H2SG 0.9800 . ?
C2S5 H2SH 0.9800 . ?
C2S5 H2SI 0.9800 . ?
C6F C2S7 1.151(16) . ?
C6F C1F 1.541(8) . ?
C6F N1S7 1.771(13) . ?
C6F H6FA 0.9800 . ?
C6F H6FB 0.9800 . ?
C6F H6FC 0.9800 . ?
O1F C0F 1.295(3) . ?
O1F H1F 0.8400 . ?
O1C2 C0C2 1.374(4) . ?
O1C2 H1C2 0.8400 . ?
C6C2 C1C2 1.523(9) . ?
C6C2 H6CA 0.9800 . ?
C6C2 H6CB 0.9800 . ?
C6C2 H6CC 0.9800 . ?
O1D1 C0D1 1.373(9) . ?
O1D1 H1D1 0.8400 . ?
C6D1 C5D1 1.546(13) . ?
C6D1 H6DD 0.9800 . ?
C6D1 H6DE 0.9800 . ?
C6D1 H6DF 0.9800 . ?
C3D1 C2D1 1.3900 . ?
C3D1 C4D1 1.3900 . ?
C3D1 H3D1 0.9500 . ?
C2D1 C1D1 1.3900 . ?
C2D1 C7D1 1.526(13) . ?
C1D1 C0D1 1.3900 . ?
C1D1 H1DA 0.9500 . ?
C0D1 C5D1 1.3900 . ?
C5D1 C4D1 1.3900 . ?
C4D1 H4D1 0.9500 . ?
O11A C61A 1.253(7) . ?
C9C2 C7C2 1.523(8) . ?
C9C2 H9CA 0.9800 . ?
C9C2 H9CB 0.9800 . ?
C9C2 H9CC 0.9800 . ?
C7F C0F1 1.165(13) . ?
C7F O1F1 1.357(16) . ?
C7F C8F 1.529(11) . ?
C7F C4F 1.541(8) . ?
C7F C9F 1.546(9) . ?
C7F C5F1 1.565(15) . ?
C7F H7F 1.0000 . ?
C5F C4F 1.3900 . ?
C5F C0F 1.3900 . ?
C5F O1F1 1.498(15) . ?
C5F C0F1 1.589(12) . ?
C5F H5F 0.9500 . ?
C4F O1F1 0.593(14) . ?
C4F C0F1 1.181(10) . ?
C4F C3F 1.3900 . ?
C4F C1F1 1.913(11) . ?
C3F C2F 1.3900 . ?
C3F O1F1 1.790(15) . ?
C3F O1S7 1.854(11) . ?
C3F H3F 0.9500 . ?
C2F O1S7 0.812(11) . ?
C2F C1S7 1.128(14) . ?
C2F C1F 1.3900 . ?
C2F H2F 0.9500 . ?
C1F O1S7 0.695(10) . ?
C1F C0F 1.3900 . ?
C1F C1S7 1.652(14) . ?
C0F O1S7 1.757(11) . ?
C9I1 C7I1 1.537(11) . ?
C9I1 H9ID 0.9800 . ?
C9I1 H9IE 0.9800 . ?
C9I1 H9IF 0.9800 . ?
C7I1 C8I1 1.516(13) . ?
C7I1 H7I1 1.0000 . ?
C0C1 C5C1 1.371(15) . ?
C0C1 O1C1 1.390(12) . ?
C0C1 C1C1 1.414(13) . ?
C2C1 C3C1 1.386(14) . ?
C2C1 C1C1 1.404(13) . ?
C2C1 C7C1 1.524(13) . ?
C9C1 C7C1 1.472(12) . ?
C9C1 H9CD 0.9800 . ?
C9C1 H9CE 0.9800 . ?
C9C1 H9CF 0.9800 . ?
C5C1 C4C1 1.399(15) . ?
C5C1 C6C1 1.496(14) . ?
C1C1 H1C1 0.9500 . ?
C6C1 H6CD 0.9800 . ?
C6C1 H6CE 0.9800 . ?
C6C1 H6CF 0.9800 . ?
C3C1 C4C1 1.397(14) . ?
C3C1 H3C1 0.9500 . ?
C4C1 H4C1 0.9500 . ?
O1C1 H1CA 0.8400 . ?
C9D2 C7D2 1.530(9) . ?
C9D2 H9DA 0.9800 . ?
C9D2 H9DB 0.9800 . ?
C9D2 H9DC 0.9800 . ?
C7D2 C8D2 1.439(9) . ?
C7D2 H7D2 1.0000 . ?
C8D2 H8DA 0.9800 . ?
C8D2 H8DB 0.9800 . ?
C8D2 H8DC 0.9800 . ?
C9F C0F1 1.675(13) . ?
C9F C5F1 1.834(14) . ?
C9F C1F1 1.836(13) . ?
C9F H9FA 0.9800 . ?
C9F H9FB 0.9800 . ?
C9F H9FC 0.9800 . ?
C8C2 C7C2 1.486(9) . ?
C8C2 H8CA 0.9800 . ?
C8C2 H8CB 0.9800 . ?
C8C2 H8CC 0.9800 . ?
C8F C6F1 0.801(18) . ?
C8F C5F1 1.175(11) . ?
C8F C0F1 1.978(14) . ?
C8F H8FA 0.9800 . ?
C8F H8FB 0.9800 . ?
C8F H8FC 0.9800 . ?
C6D2 H6DA 0.9800 . ?
C6D2 H6DB 0.9800 . ?
C6D2 H6DC 0.9800 . ?
C55 C65 1.3900 . ?
C55 C45 1.3900 . ?
C65 C75 1.3900 . ?
C65 H65 0.9500 . ?
C75 C25 1.3900 . ?
C75 H75 0.9500 . ?
C25 C35 1.3900 . ?
C35 C45 1.3900 . ?
C35 H35 0.9500 . ?
C45 H45 0.9500 . ?
C5N C4N 1.3900 . ?
C5N C6N 1.3900 . ?
C5N C85 1.538(6) . ?
C4N C3N 1.3900 . ?
C4N H4N 0.9500 . ?
C3N C2N 1.3900 . ?
C3N H3N 0.9500 . ?
C2N C7N 1.3900 . ?
C7N C6N 1.3900 . ?
C7N H7N 0.9500 . ?
C6N H6N 0.9500 . ?
C164 C154 1.377(3) . ?
C164 C174 1.391(3) . ?
C26 C36 1.3900 . ?
C26 C76 1.3900 . ?
C36 C46 1.3900 . ?
C36 H36 0.9500 . ?
C46 C56 1.3900 . ?
C46 H46 0.9500 . ?
C56 C66 1.3900 . ?
C66 C76 1.3900 . ?
C66 H66 0.9500 . ?
C76 H76 0.9500 . ?
C310 C210 1.3900 . ?
C310 C410 1.3900 . ?
C310 H310 0.9500 . ?
C210 C710 1.3900 . ?
C710 C610 1.3900 . ?
C710 H710 0.9500 . ?
C610 C510 1.3900 . ?
C610 H610 0.9500 . ?
C510 C410 1.3900 . ?
C510 C510 1.578(8) 2_665 ?
C410 H410 0.9500 . ?
C311 C411 1.3900 . ?
C311 C211 1.3900 . ?
C311 H311 0.9500 . ?
C411 C511 1.3900 . ?
C411 H411 0.9500 . ?
C511 C611 1.3900 . ?
C511 C511 1.564(4) 2_565 ?
C611 C711 1.3900 . ?
C611 H611 0.9500 . ?
C711 C211 1.3900 . ?
C711 H711 0.9500 . ?
C4C2 C5C2 1.3900 . ?
C4C2 C3C2 1.3900 . ?
C4C2 C7C2 1.559(8) . ?
C5C2 C0C2 1.3900 . ?
C5C2 H5C2 0.9500 . ?
C0C2 C1C2 1.3900 . ?
C1C2 C2C2 1.3900 . ?
C2C2 C3C2 1.3900 . ?
C2C2 H2C2 0.9500 . ?
C3C2 H3C2 0.9500 . ?
N1SB C1SB 1.354(16) . ?
N1SB C2SB 1.452(16) . ?
N1SB C3SB 1.469(15) . ?
C3SB H3SM 0.9800 . ?
C3SB H3SN 0.9800 . ?
C3SB H3SO 0.9800 . ?
C2SB H2SM 0.9800 . ?
C2SB H2SN 0.9800 . ?
C2SB H2SO 0.9800 . ?
C1SB O1SB 1.16(3) . ?
C1SB H1SB 0.9500 . ?
N1S6 C1S6 1.323(10) . ?
N1S6 C3S6 1.457(10) . ?
N1S6 C2S6 1.462(10) . ?
C3SD N1SD 1.461(17) . ?
C3SD H3SS 0.9800 . ?
C3SD H3ST 0.9800 . ?
C3SD H3SU 0.9800 . ?
O1S6 C1S6 1.228(9) . ?
C1S6 H1S6 0.9500 . ?
C2S6 H2SP 0.9800 . ?
C2S6 H2SQ 0.9800 . ?
C2S6 H2SR 0.9800 . ?
C134 C144 1.380(3) . ?
C134 C184 1.384(3) . ?
C134 C104 1.482(4) . ?
C134 C10L 1.502(6) . ?
C144 C154 1.384(3) . ?
C144 H144 0.9500 . ?
C184 C174 1.387(3) . ?
C184 H184 0.9500 . ?
C174 H174 0.9500 . ?
C154 H154 0.9500 . ?
C11L C3 0.643(9) . ?
C11L C10L 1.360(9) . ?
C11L C12L 1.386(5) . ?
C11L C104 1.418(5) . ?
C11L C2 1.479(8) . ?
C11L H11L 0.9500 . ?
C12L C2 0.608(8) . ?
C12L C7L 1.260(9) . ?
C12L C74 1.406(5) . ?
C12L C3 1.564(8) . ?
C12L H12L 0.9500 . ?
C74 C84 1.370(5) . ?
C74 C8L 1.377(9) . ?
C74 C2 1.449(10) . ?
C84 C8L 0.808(8) . ?
C84 C94 1.386(4) . ?
C84 C7L 1.503(8) . ?
C84 C9L 1.581(8) . ?
C84 H84 0.9500 . ?
C94 C9L 0.734(8) . ?
C94 C104 1.372(5) . ?
C94 C10L 1.412(9) . ?
C94 C8L 1.593(7) . ?
C94 H94 0.9500 . ?
C104 C9L 1.381(9) . ?
C104 C3 1.423(10) . ?
C7C1 C8C1 1.535(13) . ?
C7C1 H7C1 1.0000 . ?
C8C1 H8CD 0.9800 . ?
C8C1 H8CE 0.9800 . ?
C8C1 H8CF 0.9800 . ?
C7D1 C8D1 1.498(13) . ?
C7D1 C9D1 1.519(13) . ?
C7D1 H7D1 1.0000 . ?
C9D1 H9DD 0.9800 . ?
C9D1 H9DE 0.9800 . ?
C9D1 H9DF 0.9800 . ?
C8D1 H8DD 0.9800 . ?
C8D1 H8DE 0.9800 . ?
C8D1 H8DF 0.9800 . ?
C7C2 H7C2 1.0000 . ?
C4M C5M 1.3900 . ?
C4M C3M 1.3900 . ?
C4M H4M 0.9500 . ?
C5M C6M 1.3900 . ?
C5M C5M 1.517(8) 2_665 ?
C6M C7M 1.3900 . ?
C6M H6M 0.9500 . ?
C7M C2M 1.3900 . ?
C7M H7M 0.9500 . ?
C2M C3M 1.3900 . ?
C3M H3M 0.9500 . ?
C68A C58A 1.3900 . ?
C68A C78A 1.3900 . ?
C68A H68A 0.9500 . ?
C58A C48A 1.3900 . ?
C58A C58A 1.597(9) 2 ?
C48A C38A 1.3900 . ?
C48A H48A 0.9500 . ?
C38A C28A 1.3900 . ?
C38A H38A 0.9500 . ?
C28A C78A 1.3900 . ?
C78A H78A 0.9500 . ?
C76A C26A 1.3900 . ?
C76A C66A 1.3900 . ?
C76A H76A 0.9500 . ?
C26A C36A 1.3900 . ?
C36A C46A 1.3900 . ?
C36A H36A 0.9500 . ?
C46A C56A 1.3900 . ?
C46A H46A 0.9500 . ?
C56A C66A 1.3900 . ?
C66A H66A 0.9500 . ?
C6K C7K 1.3900 . ?
C6K C5K 1.3900 . ?
C6K H6K 0.9500 . ?
C7K C2K 1.3900 . ?
C7K H7K 0.9500 . ?
C2K C3K 1.3900 . ?
C3K C4K 1.3900 . ?
C3K H3K 0.9500 . ?
C4K C5K 1.3900 . ?
C4K H4K 0.9500 . ?
C5K C5K 1.482(9) 2_565 ?
C69 C79 1.3900 . ?
C69 C59 1.3900 . ?
C69 H69 0.9500 . ?
C79 C29 1.3900 . ?
C79 H79 0.9500 . ?
C29 C39 1.3900 . ?
C39 C49 1.3900 . ?
C39 H39 0.9500 . ?
C49 C59 1.3900 . ?
C49 H49 0.9500 . ?
C59 C59 1.492(7) 2_655 ?
C1E C2E 1.372(7) . ?
C1E H1EA 0.9500 . ?
C3E C4E 1.388(8) . ?
C3E C2E 1.401(7) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.415(9) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.500(12) . ?
C6E1 H6EA 0.9800 . ?
C6E1 H6EB 0.9800 . ?
C6E1 H6EC 0.9800 . ?
C6E H6ED 0.9800 . ?
C6E H6EE 0.9800 . ?
C6E H6EF 0.9800 . ?
C7G1 C8G1 1.436(11) . ?
C7G1 C9G1 1.452(12) . ?
C7G1 C4G1 1.521(10) . ?
C7G1 H7G1 1.0000 . ?
C1G1 C2G1 1.396(10) . ?
C1G1 C0G1 1.407(8) . ?
C1G1 C6G1 1.476(13) . ?
C2G1 C3G1 1.380(9) . ?
C2G1 H2G1 0.9500 . ?
C3G1 C4G1 1.376(9) . ?
C3G1 H3G1 0.9500 . ?
C4G1 C5G1 1.411(9) . ?
C5G1 C0G1 1.398(10) . ?
C5G1 H5G1 0.9500 . ?
C6G1 H6GD 0.9800 . ?
C6G1 H6GE 0.9800 . ?
C6G1 H6GF 0.9800 . ?
C7G C9G 1.465(11) . ?
C7G C8G 1.545(13) . ?
C7G H7G 1.0000 . ?
C2F1 C3F1 1.3900 . ?
C2F1 C1F1 1.3900 . ?
C2F1 C7F1 1.518(14) . ?
C3F1 C4F1 1.3900 . ?
C3F1 H3F1 0.9500 . ?
C4F1 C5F1 1.3900 . ?
C4F1 H4F1 0.9500 . ?
C5F1 C0F1 1.3900 . ?
C5F1 C6F1 1.576(14) . ?
C0F1 O1F1 1.223(17) . ?
C0F1 C1F1 1.3900 . ?
C1F1 H1F1 0.9500 . ?
O1F1 H1FA 0.8400 . ?
C6F1 H6FD 0.9800 . ?
C6F1 H6FE 0.9800 . ?
C6F1 H6FF 0.9800 . ?
C8G1 H8GA 0.9800 . ?
C8G1 H8GB 0.9800 . ?
C8G1 H8GC 0.9800 . ?
C9G1 H9GA 0.9800 . ?
C9G1 H9GB 0.9800 . ?
C9G1 H9GC 0.9800 . ?
C9G H9GD 0.9800 . ?
C9G H9GE 0.9800 . ?
C9G H9GF 0.9800 . ?
C8G H8GD 0.9800 . ?
C8G H8GE 0.9800 . ?
C8G H8GF 0.9800 . ?
C8F1 C7F1 1.541(15) . ?
C8F1 H8FD 0.9800 . ?
C8F1 H8FE 0.9800 . ?
C8F1 H8FF 0.9800 . ?
C9F1 C7F1 1.491(16) . ?
C9F1 H9FD 0.9800 . ?
C9F1 H9FE 0.9800 . ?
C9F1 H9FF 0.9800 . ?
C85 C95 1.3900 . ?
C85 C135 1.3900 . ?
C95 C105 1.3900 . ?
C95 H95 0.9500 . ?
C105 C115 1.3900 . ?
C105 H105 0.9500 . ?
C115 C125 1.3900 . ?
C125 C135 1.3900 . ?
C125 H125 0.9500 . ?
C135 H135 0.9500 . ?
N1S7 C1S7 1.258(18) . ?
N1S7 C3S7 1.409(19) . ?
N1S7 C2S7 1.430(18) . ?
C1S7 O1S7 1.267(17) . ?
C1S7 H1S7 0.9500 . ?
C3S7 H3SV 0.9800 . ?
C3S7 H3SW 0.9800 . ?
C3S7 H3SX 0.9800 . ?
C2S7 H2SV 0.9800 . ?
C2S7 H2SW 0.9800 . ?
C2S7 H2SX 0.9800 . ?
C7F1 H7F1 1.0000 . ?
C9H1 H9HD 0.9800 . ?
C9H1 H9HE 0.9800 . ?
C9H1 H9HF 0.9800 . ?
C8H1 H8HD 0.9800 . ?
C8H1 H8HE 0.9800 . ?
C8H1 H8HF 0.9800 . ?
C4I C5I 1.3900 . ?
C4I C3I 1.3900 . ?
C4I H4I 0.9500 . ?
C5I C0I 1.3900 . ?
C0I C1I 1.3900 . ?
C1I C2I 1.3900 . ?
C1I H1IA 0.9500 . ?
C2I C3I 1.3900 . ?
C2I C7I 1.534(7) . ?
C3I H3I 0.9500 . ?
C7I C8I 1.451(10) . ?
C7I C9I 1.527(12) . ?
C7I H7I 1.0000 . ?
N1SC C1SC 1.294(14) . ?
N1SC C2SC 1.387(15) . ?
N1SC C3SC 1.500(16) . ?
C1SC O1SC 1.149(15) . ?
C1SC H1SC 0.9500 . ?
C2SC H2SY 0.9800 . ?
C2SC H 0.9800 . ?
C2SC HA 0.9800 . ?
C3SC H3SY 0.9800 . ?
C3SC HB 0.9800 . ?
C3SC HC 0.9800 . ?
C8I1 H8ID 0.9800 . ?
C8I1 H8IE 0.9800 . ?
C8I1 H8IF 0.9800 . ?
C8I H8IA 0.9800 . ?
C8I H8IB 0.9800 . ?
C8I H8IC 0.9800 . ?
C9I H9IA 0.9800 . ?
C9I H9IB 0.9800 . ?
C9I H9IC 0.9800 . ?
C6I1 H6ID 0.9800 . ?
C6I1 H6IE 0.9800 . ?
C6I1 H6IF 0.9800 . ?
O1I1 H1IB 0.83987(13) . ?
O1SD C1SD 1.196(14) . ?
N1SD C1SD 1.356(14) . ?
N1SD C2SD 1.437(16) . ?
C3S6 H3SP 0.9800 . ?
C3S6 H3SQ 0.9800 . ?
C3S6 H3SR 0.9800 . ?
C1SD H1SD 0.9500 . ?
C2SD H2SS 0.9800 . ?
C2SD H2ST 0.9800 . ?
C2SD H2SU 0.9800 . ?
C17A C16A 1.358(11) . ?
C17A C18A 1.368(11) . ?
C17A H17A 0.9500 . ?
C18A C13A 1.351(12) . ?
C18A H18A 0.9500 . ?
O2 C1S2 1.198(12) . ?
C1S2 N1S2 1.295(10) . ?
C1S2 H1S2 0.9500 . ?
N1S2 C3S2 1.254(10) . ?
N1S2 C2S2 1.479(11) . ?
C2S2 H2SZ 0.9800 . ?
C2S2 HD 0.9800 . ?
C2S2 HE 0.9800 . ?
C3S2 H3SZ 0.9800 . ?
C3S2 HF 0.9800 . ?
C3S2 HG 0.9800 . ?
O1SA C1SA 1.141(13) . ?
C1SA N1SA 1.335(12) . ?
C1SA H1SA 0.9500 . ?
N1SA C2SA 1.426(12) . ?
N1SA C3SA 1.488(14) . ?
C3SA H3S 0.9800 . ?
C3SA HH 0.9800 . ?
C3SA HI 0.9800 . ?
C2SA H2S 0.9800 . ?
C2SA HJ 0.9800 . ?
C2SA HK 0.9800 . ?
C3 C2 1.3900 . ?
C3 C10L 1.3900 . ?
C3 H3 0.9500 . ?
C2 C7L 1.3900 . ?
C2 H2 0.9500 . ?
C7L C8L 1.3900 . ?
C8L C9L 1.3900 . ?
C8L H8L 0.9500 . ?
C9L C10L 1.3900 . ?
C9L H9L 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1B H1B O1A 0.82(3) 2.06(3) 2.875(2) 174(3) .
N37 H37 O1S1 0.88 2.09 2.931(2) 160.3 .
O1G H1G O1S4 0.84 1.87 2.695(3) 168.9 .
N34 H34 O1S5 0.88 2.07 2.916(4) 161.8 .
C57 H57 O18 0.95 2.53 3.1045(19) 119.0 .
C217 H217 O1S1 0.95 2.46 3.335(3) 153.0 .
C157 H157 O1S1 0.95 2.40 3.184(2) 139.6 .
C14 H14 O27 0.95 2.38 3.107(2) 132.6 1_554
C177 H177 O27 0.95 2.21 2.8215(19) 121.1 .
C244 H244 O1S5 0.95 2.31 3.238(5) 166.3 .
O1D2 H1D2 O1C2 0.84 1.99 2.823(5) 170.8 .
O1F H1F O1G 0.84 2.20 2.761(3) 124.6 .
O1C2 H1C2 O11 0.84 1.91 2.737(4) 165.8 .
O1D1 H1D1 O11A 0.84 1.88 2.684(10) 158.9 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C51 N11 C11 C21 0.0 . . . . ?
Zn1 N11 C11 C21 168.15(10) . . . . ?
N11 C11 C21 C31 0.0 . . . . ?
C11 C21 C31 C41 0.0 . . . . ?
C11 C21 C31 C61 -169.7(3) . . . . ?
C11 C21 C31 C61A 176.85(12) . . . . ?
C21 C31 C41 C51 0.0 . . . . ?
C61 C31 C41 C51 169.4(3) . . . . ?
C61A C31 C41 C51 -176.22(15) . . . . ?
C31 C41 C51 N11 0.0 . . . . ?
C11 N11 C51 C41 0.0 . . . . ?
Zn1 N11 C51 C41 -168.42(9) . . . . ?
C237 N47 C227 C217 1.3(3) . . . . ?
Zn6 N47 C227 C217 -171.85(16) 1_556 . . . ?
N47 C227 C217 C207 -0.1(3) . . . . ?
C132 C122 C112 C102 0.0 . . . . ?
C132 C122 C112 C142 175.45(14) . . . . ?
C122 C112 C102 C92 0.0 . . . . ?
C142 C112 C102 C92 -175.50(14) . . . . ?
C112 C102 C92 C82 0.0 . . . . ?
C102 C92 C82 C132 0.0 . . . . ?
C102 C92 C82 C52 -178.99(15) . . . . ?
C92 C82 C132 C122 0.0 . . . . ?
C52 C82 C132 C122 178.99(15) . . . . ?
C112 C122 C132 C82 0.0 . . . . ?
Zn3 O32 C142 O42 -9.7(3) 1_545 . . . ?
Zn3 O32 C142 C112 168.59(13) 1_545 . . . ?
Zn4 O42 C142 O32 -0.2(3) 1_545 . . . ?
Zn4 O42 C142 C112 -178.49(12) 1_545 . . . ?
C122 C112 C142 O32 -169.10(14) . . . . ?
C102 C112 C142 O32 6.4(2) . . . . ?
C122 C112 C142 O42 9.3(2) . . . . ?
C102 C112 C142 O42 -175.18(14) . . . . ?
C37 C47 C57 N17 0.0 . . . . ?
C47 C57 N17 C17 0.0 . . . . ?
C47 C57 N17 Zn5 172.78(9) . . . . ?
C57 N17 C17 C27 0.0 . . . . ?
Zn5 N17 C17 C27 -172.56(9) . . . . ?
N17 C17 C27 C37 0.0 . . . . ?
C17 C27 C37 C47 0.0 . . . . ?
C17 C27 C37 C67 178.71(14) . . . . ?
C57 C47 C37 C27 0.0 . . . . ?
C57 C47 C37 C67 -178.62(15) . . . . ?
Zn2 O46 C146 O36 -3.1(3) 1_465 . . . ?
Zn2 O46 C146 C116 176.64(11) 1_465 . . . ?
Zn1 O36 C146 O46 -0.5(3) 1_465 . . . ?
Zn1 O36 C146 C116 179.76(13) 1_465 . . . ?
O1B C0B C5B C4B -177.61(15) . . . . ?
C1B C0B C5B C4B 0.0 . . . . ?
C0B C5B C4B C3B 0.0 . . . . ?
C0B C5B C4B C7B 178.44(18) . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C7B C4B C3B C2B -178.47(18) . . . . ?
C4B C3B C2B C1B 0.0 . . . . ?
C3B C2B C1B C0B 0.0 . . . . ?
C3B C2B C1B C6B 178.65(16) . . . . ?
O1B C0B C1B C2B 177.63(15) . . . . ?
C5B C0B C1B C2B 0.0 . . . . ?
O1B C0B C1B C6B -1.01(18) . . . . ?
C5B C0B C1B C6B -178.64(17) . . . . ?
Zn1 O35 C185 O45 -3.2(3) 1_455 . . . ?
Zn1 O35 C185 C11N 178.6(3) 1_455 . . . ?
Zn1 O35 C185 C115 172.6(3) 1_455 . . . ?
Zn2 O45 C185 O35 -4.2(3) 1_455 . . . ?
Zn2 O45 C185 C11N 174.0(3) 1_455 . . . ?
Zn2 O45 C185 C115 -179.9(3) 1_455 . . . ?
C167 N37 C197 O27 -2.1(4) . . . . ?
C167 N37 C197 C207 177.03(18) . . . . ?
C227 C217 C207 C247 -1.3(3) . . . . ?
C227 C217 C207 C197 -179.7(2) . . . . ?
O27 C197 C207 C247 -11.9(3) . . . . ?
N37 C197 C207 C247 168.92(19) . . . . ?
O27 C197 C207 C217 166.6(2) . . . . ?
N37 C197 C207 C217 -12.6(3) . . . . ?
Zn6 O29 C19 O19 4.4(4) . . . . ?
Zn6 O29 C19 C29A -175.9(3) . . . . ?
Zn6 O29 C19 C29 -172.1(2) . . . . ?
Zn5 O19 C19 O29 1.7(3) . . . . ?
Zn5 O19 C19 C29A -178.0(2) . . . . ?
Zn5 O19 C19 C29 178.2(2) . . . . ?
Zn5 O111 C111 O211 1.6(4) . . . . ?
Zn5 O111 C111 C211 -176.88(18) . . . . ?
Zn5 O111 C111 C2K 177.5(3) . . . . ?
Zn6 O211 C111 O111 3.5(3) . . . . ?
Zn6 O211 C111 C211 -178.04(17) . . . . ?
Zn6 O211 C111 C2K -172.5(3) . . . . ?
C217 C207 C247 C237 1.5(3) . . . . ?
C197 C207 C247 C237 -179.95(18) . . . . ?
C92 C82 C52 C42 -17.31(16) . . . . ?
C132 C82 C52 C42 163.70(10) . . . . ?
C92 C82 C52 C62 159.93(10) . . . . ?
C132 C82 C52 C62 -19.06(17) . . . . ?
C62 C52 C42 C32 0.0 . . . . ?
C82 C52 C42 C32 177.23(15) . . . . ?
C52 C42 C32 C22 0.0 . . . . ?
C42 C32 C22 C72 0.0 . . . . ?
C42 C32 C22 C12 -179.57(16) . . . . ?
C32 C22 C72 C62 0.0 . . . . ?
C12 C22 C72 C62 179.58(16) . . . . ?
C22 C72 C62 C52 0.0 . . . . ?
C42 C52 C62 C72 0.0 . . . . ?
C82 C52 C62 C72 -177.24(15) . . . . ?
C126 C136 C86 C96 0.0 . . . . ?
C126 C136 C86 C56 -178.42(15) . . . . ?
C126 C136 C86 C56A 174.0(5) . . . . ?
C136 C86 C96 C106 0.0 . . . . ?
C56 C86 C96 C106 178.45(14) . . . . ?
C56A C86 C96 C106 -173.3(5) . . . . ?
C86 C96 C106 C116 0.0 . . . . ?
C96 C106 C116 C126 0.0 . . . . ?
C96 C106 C116 C146 -179.59(14) . . . . ?
O46 C146 C116 C126 3.7(2) . . . . ?
O36 C146 C116 C126 -176.56(14) . . . . ?
O46 C146 C116 C106 -176.74(14) . . . . ?
O36 C146 C116 C106 3.0(2) . . . . ?
C106 C116 C126 C136 0.0 . . . . ?
C146 C116 C126 C136 179.59(14) . . . . ?
C86 C136 C126 C116 0.0 . . . . ?
Zn6 O28 C18 O18 8.3(3) . . . . ?
Zn6 O28 C18 C28A -168.3(3) . . . . ?
Zn6 O28 C18 C28 -175.2(2) . . . . ?
Zn5 O18 C18 O28 1.2(4) . . . . ?
Zn5 O18 C18 C28A 177.7(3) . . . . ?
Zn5 O18 C18 C28 -175.3(2) . . . . ?
Zn3 O33 C143 O43 -13.2(4) . . . . ?
Zn3 O33 C143 C113 168.14(15) . . . . ?
Zn4 O43 C143 O33 3.8(3) . . . . ?
Zn4 O43 C143 C113 -177.50(12) . . . . ?
Zn3 O15 C15 O25 -3.9(3) . . . . ?
Zn3 O15 C15 C2N 174.7(3) . . . . ?
Zn3 O15 C15 C25 -179.4(2) . . . . ?
Zn4 O25 C15 O15 4.7(4) . . . . ?
Zn4 O25 C15 C2N -173.9(3) . . . . ?
Zn4 O25 C15 C25 -179.8(3) . . . . ?
C227 N47 C237 C247 -1.0(3) . . . . ?
Zn6 N47 C237 C247 172.03(15) 1_556 . . . ?
C207 C247 C237 N47 -0.3(3) . . . . ?
Zn2 O22 C12 O12 -3.7(3) . . . . ?
Zn2 O22 C12 C22 175.56(13) . . . . ?
Zn1 O12 C12 O22 1.2(3) . . . . ?
Zn1 O12 C12 C22 -178.07(13) . . . . ?
C32 C22 C12 O22 -173.78(15) . . . . ?
C72 C22 C12 O22 6.6(2) . . . . ?
C32 C22 C12 O12 5.6(2) . . . . ?
C72 C22 C12 O12 -174.01(16) . . . . ?
C77 N27 C67 O17 5.4(4) . . . . ?
C77 N27 C67 C37 -173.17(17) . . . . ?
C27 C37 C67 O17 8.9(2) . . . . ?
C47 C37 C67 O17 -172.44(15) . . . . ?
C27 C37 C67 N27 -172.43(15) . . . . ?
C47 C37 C67 N27 6.2(2) . . . . ?
C234 N44 C224 C214 -0.2(3) . . . . ?
Zn4 N44 C224 C214 -176.89(17) 1_554 . . . ?
Zn6 O210 C110 O110 5.7(4) . . . . ?
Zn6 O210 C110 C210 -170.3(3) . . . . ?
Zn5 O110 C110 O210 -3.6(3) . . . . ?
Zn5 O110 C110 C210 172.4(2) . . . . ?
Zn5 O110 C110 C2M -177.9(3) . . . . ?
C221 C9AA C201 C241 -1.8(4) . . . . ?
C221 C9AA C201 C191 179.4(2) . . . . ?
C24 C34 C44 C54 0.0 . . . . ?
C64 C34 C44 C54 -177.8(2) . . . . ?
C34 C44 C54 N14 0.0 . . . . ?
C44 C54 N14 C14 0.0 . . . . ?
C44 C54 N14 Zn3 169.74(11) . . . . ?
C54 N14 C14 C24 0.0 . . . . ?
Zn3 N14 C14 C24 -170.71(10) . . . . ?
N14 C14 C24 C34 0.0 . . . . ?
C44 C34 C24 C14 0.0 . . . . ?
C64 C34 C24 C14 178.0(2) . . . . ?
N44 C224 C214 C204 -0.7(3) . . . . ?
C231 N41 C221 C9AA 1.0(4) . . . . ?
Zn2 N41 C221 C9AA 179.22(19) 1_554 . . . ?
C201 C9AA C221 N41 0.5(4) . . . . ?
C224 C214 C204 C244 1.3(4) . . . . ?
C224 C214 C204 C194 -179.1(2) . . . . ?
C77 C127 C117 C107 0.0 . . . . ?
C127 C117 C107 C97 0.0 . . . . ?
C127 C117 C107 C137 -178.01(16) . . . . ?
C117 C107 C97 C87 0.0 . . . . ?
C137 C107 C97 C87 178.00(16) . . . . ?
C107 C97 C87 C77 0.0 . . . . ?
C97 C87 C77 C127 0.0 . . . . ?
C97 C87 C77 N27 -179.50(17) . . . . ?
C117 C127 C77 C87 0.0 . . . . ?
C117 C127 C77 N27 179.53(16) . . . . ?
C67 N27 C77 C87 -27.5(3) . . . . ?
C67 N27 C77 C127 152.94(18) . . . . ?
Zn2 O23 C13 O13 -2.5(4) . . . . ?
Zn2 O23 C13 C23 176.54(14) . . . . ?
Zn1 O13 C13 O23 -4.7(3) . . . . ?
Zn1 O13 C13 C23 176.28(13) . . . . ?
C2AA C101 C91 C81 0.0 . . . . ?
C13A C101 C91 C81 -176.0(7) . . . . ?
C101 C91 C81 C71 0.0 . . . . ?
C91 C81 C71 C121 0.0 . . . . ?
C91 C81 C71 N21 -178.46(17) . . . . ?
C61 N21 C71 C121 134.5(3) . . . . ?
C61A N21 C71 C121 153.38(14) . . . . ?
C61 N21 C71 C81 -47.1(4) . . . . ?
C61A N21 C71 C81 -28.1(2) . . . . ?
C81 C71 C121 C2AA 0.0 . . . . ?
N21 C71 C121 C2AA 178.47(17) . . . . ?
C71 C121 C2AA C101 0.0 . . . . ?
C91 C101 C2AA C121 0.0 . . . . ?
C13A C101 C2AA C121 175.6(8) . . . . ?
C221 N41 C231 C241 -1.2(4) . . . . ?
Zn2 N41 C231 C241 -179.4(2) 1_554 . . . ?
C161 N31 C191 O21 -5.9(5) . . . . ?
C16A N31 C191 O21 7.5(10) . . . . ?
C161 N31 C191 C201 175.3(3) . . . . ?
C16A N31 C191 C201 -171.3(9) . . . . ?
C241 C201 C191 O21 11.7(4) . . . . ?
C9AA C201 C191 O21 -169.5(3) . . . . ?
C241 C201 C191 N31 -169.5(3) . . . . ?
C9AA C201 C191 N31 9.4(4) . . . . ?
Zn4 O26 C16 O16 6.2(4) . . . . ?
Zn4 O26 C16 C26 -175.79(15) . . . . ?
Zn4 O26 C16 C26A -168.8(5) . . . . ?
Zn3 O16 C16 O26 -3.8(3) . . . . ?
Zn3 O16 C16 C26 178.06(13) . . . . ?
Zn3 O16 C16 C26A 170.4(5) . . . . ?
C2S1 N1S1 C1S1 O1S1 -178.0(3) . . . . ?
C3S1 N1S1 C1S1 O1S1 0.7(4) . . . . ?
C161 C151 C141 C131 0.0 . . . . ?
C16A C151 C141 C13A 1.2(14) . . . . ?
C151 C141 C131 C181 0.0 . . . . ?
C141 C131 C181 C171 0.0 . . . . ?
C131 C181 C171 C161 0.0 . . . . ?
C181 C171 C161 C151 0.0 . . . . ?
C181 C171 C161 N31 -176.9(3) . . . . ?
C141 C151 C161 C171 0.0 . . . . ?
C141 C151 C161 N31 176.6(3) . . . . ?
C191 N31 C161 C171 172.6(2) . . . . ?
C191 N31 C161 C151 -4.1(4) . . . . ?
N41 C231 C241 C201 -0.2(4) . . . . ?
C9AA C201 C241 C231 1.7(4) . . . . ?
C191 C201 C241 C231 -179.4(2) . . . . ?
C23 C33 C43 C53 0.0 . . . . ?
C33 C43 C53 C63 0.0 . . . . ?
C33 C43 C53 C83 -177.82(17) . . . . ?
C43 C53 C63 C73 0.0 . . . . ?
C83 C53 C63 C73 177.83(17) . . . . ?
C53 C63 C73 C23 0.0 . . . . ?
C63 C73 C23 C33 0.0 . . . . ?
C63 C73 C23 C13 -177.11(17) . . . . ?
C43 C33 C23 C73 0.0 . . . . ?
C43 C33 C23 C13 177.09(17) . . . . ?
O23 C13 C23 C73 -2.5(2) . . . . ?
O13 C13 C23 C73 176.57(16) . . . . ?
O23 C13 C23 C33 -179.64(16) . . . . ?
O13 C13 C23 C33 -0.5(3) . . . . ?
C2S4 N1S4 C1S4 O1S4 0.7(5) . . . . ?
C3S4 N1S4 C1S4 O1S4 -178.7(3) . . . . ?
C103 C93 C83 C133 0.0 . . . . ?
C103 C93 C83 C53 -177.37(16) . . . . ?
C63 C53 C83 C93 154.60(11) . . . . ?
C43 C53 C83 C93 -27.57(18) . . . . ?
C63 C53 C83 C133 -22.76(19) . . . . ?
C43 C53 C83 C133 155.07(11) . . . . ?
C93 C83 C133 C123 0.0 . . . . ?
C53 C83 C133 C123 177.35(16) . . . . ?
C83 C133 C123 C113 0.0 . . . . ?
C133 C123 C113 C103 0.0 . . . . ?
C133 C123 C113 C143 179.73(16) . . . . ?
O33 C143 C113 C123 -162.31(15) . . . . ?
O43 C143 C113 C123 18.9(2) . . . . ?
O33 C143 C113 C103 17.4(2) . . . . ?
O43 C143 C113 C103 -161.36(16) . . . . ?
C123 C113 C103 C93 0.0 . . . . ?
C143 C113 C103 C93 -179.74(15) . . . . ?
C83 C93 C103 C113 0.0 . . . . ?
C224 N44 C234 C244 0.4(4) . . . . ?
Zn4 N44 C234 C244 177.1(2) 1_554 . . . ?
C137 C187 C177 C167 0.0 . . . . ?
C187 C177 C167 C157 0.0 . . . . ?
C187 C177 C167 N37 -176.71(18) . . . . ?
C197 N37 C167 C177 -13.8(3) . . . . ?
C197 N37 C167 C157 169.35(18) . . . . ?
C177 C167 C157 C147 0.0 . . . . ?
N37 C167 C157 C147 176.91(16) . . . . ?
C167 C157 C147 C137 0.0 . . . . ?
C157 C147 C137 C187 0.0 . . . . ?
C157 C147 C137 C107 -176.54(16) . . . . ?
C177 C187 C137 C147 0.0 . . . . ?
C177 C187 C137 C107 176.58(16) . . . . ?
C117 C107 C137 C147 -146.02(11) . . . . ?
C97 C107 C137 C147 35.97(17) . . . . ?
C117 C107 C137 C187 37.42(17) . . . . ?
C97 C107 C137 C187 -140.59(11) . . . . ?
C71 N21 C61 O11 -5.2(7) . . . . ?
C71 N21 C61 C31 168.4(3) . . . . ?
C21 C31 C61 O11 32.7(6) . . . . ?
C41 C31 C61 O11 -136.8(4) . . . . ?
C21 C31 C61 N21 -141.1(3) . . . . ?
C41 C31 C61 N21 49.3(5) . . . . ?
C164 N34 C194 O24 1.5(5) . . . . ?
C164 N34 C194 C204 -178.1(2) . . . . ?
C244 C204 C194 O24 179.7(3) . . . . ?
C214 C204 C194 O24 0.1(4) . . . . ?
C244 C204 C194 N34 -0.7(4) . . . . ?
C214 C204 C194 N34 179.8(2) . . . . ?
C3A C2A C1A C0A 0.0 . . . . ?
C3A C2A C1A C6A 178.76(18) . . . . ?
C2A C1A C0A O1A 179.83(16) . . . . ?
C6A C1A C0A O1A 1.1(2) . . . . ?
C2A C1A C0A C5A 0.0 . . . . ?
C6A C1A C0A C5A -178.75(18) . . . . ?
O1A C0A C5A C4A -179.83(16) . . . . ?
C1A C0A C5A C4A 0.0 . . . . ?
C0A C5A C4A C3A 0.0 . . . . ?
C0A C5A C4A C7A -178.2(2) . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C7A C4A C3A C2A 178.19(19) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C74 N24 C64 O14 7.4(6) . . . . ?
C7L N24 C64 O14 -1.7(8) . . . . ?
C74 N24 C64 C34 -173.7(3) . . . . ?
C7L N24 C64 C34 177.1(5) . . . . ?
C44 C34 C64 O14 -162.2(3) . . . . ?
C24 C34 C64 O14 19.9(4) . . . . ?
C44 C34 C64 N24 18.8(4) . . . . ?
C24 C34 C64 N24 -159.1(2) . . . . ?
C214 C204 C244 C234 -1.0(4) . . . . ?
C194 C204 C244 C234 179.4(3) . . . . ?
N44 C234 C244 C204 0.2(4) . . . . ?
O1E C0E C1E1 C2E1 168.9(3) . . . . ?
C5E1 C0E C1E1 C2E1 0.0 . . . . ?
C0E C1E1 C2E1 C3E1 0.0 . . . . ?
C0E C1E1 C2E1 C7E 173.2(7) . . . . ?
C1E1 C2E1 C3E1 C4E1 0.0 . . . . ?
C7E C2E1 C3E1 C4E1 -173.2(7) . . . . ?
C2E1 C3E1 C4E1 C5E1 0.0 . . . . ?
C3E1 C4E1 C5E1 C0E 0.0 . . . . ?
C3E1 C4E1 C5E1 C6E1 -179.3(9) . . . . ?
O1E C0E C5E1 C4E1 -169.4(3) . . . . ?
C1E1 C0E C5E1 C4E1 0.0 . . . . ?
O1E C0E C5E1 C6E1 10.0(8) . . . . ?
C1E1 C0E C5E1 C6E1 179.4(8) . . . . ?
C2G C1G C0G O1G 178.6(8) . . . . ?
C6G C1G C0G O1G -0.2(8) . . . . ?
C2G C1G C0G C5G 0.0 . . . . ?
C6G C1G C0G C5G -178.8(8) . . . . ?
O1G C0G C5G C4G -178.6(8) . . . . ?
C1G C0G C5G C4G 0.0 . . . . ?
C0G C5G C4G C3G 0.0 . . . . ?
C0G C5G C4G C7G 178.5(7) . . . . ?
C5G C4G C3G C2G 0.0 . . . . ?
C7G C4G C3G C2G -178.4(7) . . . . ?
C4G C3G C2G C1G 0.0 . . . . ?
C0G C1G C2G C3G 0.0 . . . . ?
C6G C1G C2G C3G 178.8(8) . . . . ?
C1H C2H C3H C4H 0.0 . . . . ?
C1H C2H C3H C7H -174.9(2) . . . . ?
C2H C3H C4H C5H 0.0 . . . . ?
C7H C3H C4H C5H 175.0(2) . . . . ?
C3H C4H C5H C3MA 0.0 . . . . ?
C4H C5H C3MA C1H 0.0 . . . . ?
C4H C5H C3MA C6H -179.1(3) . . . . ?
C5H C3MA C1H O1H -178.7(2) . . . . ?
C6H C3MA C1H O1H 0.4(3) . . . . ?
C5H C3MA C1H C2H 0.0 . . . . ?
C6H C3MA C1H C2H 179.1(3) . . . . ?
C3H C2H C1H O1H 178.6(2) . . . . ?
C3H C2H C1H C3MA 0.0 . . . . ?
C3E1 C2E1 C7E C8E -126.1(4) . . . . ?
C1E1 C2E1 C7E C8E 60.7(5) . . . . ?
C3E1 C2E1 C7E C9E 109.5(5) . . . . ?
C1E1 C2E1 C7E C9E -63.7(5) . . . . ?
C10N C9N C8N C13N 0.0 . . . . ?
C10N C9N C8N C55 172.0(5) . . . . ?
C9N C8N C13N C12N 0.0 . . . . ?
C55 C8N C13N C12N -171.6(5) . . . . ?
C8N C13N C12N C11N 0.0 . . . . ?
C13N C12N C11N C10N 0.0 . . . . ?
C13N C12N C11N C185 176.4(5) . . . . ?
O35 C185 C11N C10N 3.9(5) . . . . ?
O45 C185 C11N C10N -174.4(3) . . . . ?
O35 C185 C11N C12N -172.5(3) . . . . ?
O45 C185 C11N C12N 9.2(4) . . . . ?
C12N C11N C10N C9N 0.0 . . . . ?
C185 C11N C10N C9N -176.4(5) . . . . ?
C8N C9N C10N C11N 0.0 . . . . ?
C5B C4B C7B C8B 2.7(3) . . . . ?
C3B C4B C7B C8B -178.8(2) . . . . ?
C5B C4B C7B C9B 126.1(2) . . . . ?
C3B C4B C7B C9B -55.4(3) . . . . ?
C3A C4A C7A C8A 165.4(2) . . . . ?
C5A C4A C7A C8A -16.5(3) . . . . ?
C3A C4A C7A C9A -71.1(3) . . . . ?
C5A C4A C7A C9A 107.1(3) . . . . ?
C39A C49A C59A C69A 0.0 . . . . ?
C39A C49A C59A C59A 169.4(8) . . . 2_655 ?
C49A C59A C69A C79A 0.0 . . . . ?
C59A C59A C69A C79A -170.0(7) 2_655 . . . ?
C59A C69A C79A C29A 0.0 . . . . ?
C69A C79A C29A C39A 0.0 . . . . ?
C69A C79A C29A C19 177.7(4) . . . . ?
O29 C19 C29A C79A 23.1(3) . . . . ?
O19 C19 C29A C79A -157.1(3) . . . . ?
O29 C19 C29A C39A -159.2(3) . . . . ?
O19 C19 C29A C39A 20.5(4) . . . . ?
C79A C29A C39A C49A 0.0 . . . . ?
C19 C29A C39A C49A -177.6(4) . . . . ?
C59A C49A C39A C29A 0.0 . . . . ?
C3S3 N1S3 C1S3 O1S3 178.2(5) . . . . ?
C2S3 N1S3 C1S3 O1S3 2.6(7) . . . . ?
C2S5 N1S5 C1S5 O1S5 -1.1(7) . . . . ?
C3S5 N1S5 C1S5 O1S5 -179.9(4) . . . . ?
C78 C68 C58 C48 0.0 . . . . ?
C78 C68 C58 C58 169.6(7) . . . 2 ?
C68 C58 C48 C38 0.0 . . . . ?
C58 C58 C48 C38 -170.5(7) 2 . . . ?
C58 C48 C38 C28 0.0 . . . . ?
C48 C38 C28 C78 0.0 . . . . ?
C48 C38 C28 C18 177.9(4) . . . . ?
O28 C18 C28 C78 -169.5(3) . . . . ?
O18 C18 C28 C78 7.3(4) . . . . ?
O28 C18 C28 C38 12.7(3) . . . . ?
O18 C18 C28 C38 -170.5(2) . . . . ?
C38 C28 C78 C68 0.0 . . . . ?
C18 C28 C78 C68 -177.8(4) . . . . ?
C58 C68 C78 C28 0.0 . . . . ?
C2H C3H C7H C8H -37.3(5) . . . . ?
C4H C3H C7H C8H 147.7(5) . . . . ?
C2H C3H C7H C9H 84.9(4) . . . . ?
C4H C3H C7H C9H -90.0(4) . . . . ?
C2H C3H C7H C8H1 -73.1(13) . . . . ?
C4H C3H C7H C8H1 111.9(13) . . . . ?
C2H C3H C7H C9H1 35.3(13) . . . . ?
C4H C3H C7H C9H1 -139.7(12) . . . . ?
C3D2 C4D2 C5D2 C0D2 0.0 . . . . ?
C7D2 C4D2 C5D2 C0D2 176.6(4) . . . . ?
C4D2 C5D2 C0D2 O1D2 179.3(4) . . . . ?
C4D2 C5D2 C0D2 C1D2 0.0 . . . . ?
O1D2 C0D2 C1D2 C2D2 -179.3(4) . . . . ?
C5D2 C0D2 C1D2 C2D2 0.0 . . . . ?
O1D2 C0D2 C1D2 C6D2 1.0(6) . . . . ?
C5D2 C0D2 C1D2 C6D2 -179.6(6) . . . . ?
C0D2 C1D2 C2D2 C3D2 0.0 . . . . ?
C6D2 C1D2 C2D2 C3D2 179.6(6) . . . . ?
C1D2 C2D2 C3D2 C4D2 0.0 . . . . ?
C5D2 C4D2 C3D2 C2D2 0.0 . . . . ?
C7D2 C4D2 C3D2 C2D2 -176.4(5) . . . . ?
C4I1 C3I1 C2I1 C1I1 0.0 . . . . ?
C4I1 C3I1 C2I1 C7I1 -179.8(8) . . . . ?
C3I1 C2I1 C1I1 C0I1 0.0 . . . . ?
C7I1 C2I1 C1I1 C0I1 179.8(8) . . . . ?
C2I1 C1I1 C0I1 O1I1 178.1(11) . . . . ?
C2I1 C1I1 C0I1 C5I1 0.0 . . . . ?
O1I1 C0I1 C5I1 C4I1 -178.2(10) . . . . ?
C1I1 C0I1 C5I1 C4I1 0.0 . . . . ?
O1I1 C0I1 C5I1 C6I1 6.9(12) . . . . ?
C1I1 C0I1 C5I1 C6I1 -174.8(14) . . . . ?
C0I1 C5I1 C4I1 C3I1 0.0 . . . . ?
C6I1 C5I1 C4I1 C3I1 175.1(14) . . . . ?
C2I1 C3I1 C4I1 C5I1 0.0 . . . . ?
C4D1 C3D1 C2D1 C1D1 0.0 . . . . ?
C4D1 C3D1 C2D1 C7D1 -179.7(8) . . . . ?
C3D1 C2D1 C1D1 C0D1 0.0 . . . . ?
C7D1 C2D1 C1D1 C0D1 179.7(8) . . . . ?
C2D1 C1D1 C0D1 O1D1 -179.6(8) . . . . ?
C2D1 C1D1 C0D1 C5D1 0.0 . . . . ?
O1D1 C0D1 C5D1 C4D1 179.6(7) . . . . ?
C1D1 C0D1 C5D1 C4D1 0.0 . . . . ?
O1D1 C0D1 C5D1 C6D1 -0.9(9) . . . . ?
C1D1 C0D1 C5D1 C6D1 179.6(9) . . . . ?
C0D1 C5D1 C4D1 C3D1 0.0 . . . . ?
C6D1 C5D1 C4D1 C3D1 -179.6(9) . . . . ?
C2D1 C3D1 C4D1 C5D1 0.0 . . . . ?
C0F C5F C4F O1F1 129.1(17) . . . . ?
C0F1 C5F C4F O1F1 -79.7(17) . . . . ?
C0F C5F C4F C0F1 -151.2(6) . . . . ?
O1F1 C5F C4F C0F1 79.7(17) . . . . ?
C0F C5F C4F C3F 0.0 . . . . ?
O1F1 C5F C4F C3F -129.1(17) . . . . ?
C0F1 C5F C4F C3F 151.2(6) . . . . ?
C0F C5F C4F C7F -175.2(4) . . . . ?
O1F1 C5F C4F C7F 55.7(16) . . . . ?
C0F1 C5F C4F C7F -24.0(6) . . . . ?
C0F C5F C4F C1F1 -103.3(3) . . . . ?
O1F1 C5F C4F C1F1 127.6(17) . . . . ?
C0F1 C5F C4F C1F1 47.9(4) . . . . ?
C0F1 C7F C4F O1F1 102(2) . . . . ?
C8F C7F C4F O1F1 32.1(19) . . . . ?
C9F C7F C4F O1F1 153(2) . . . . ?
C5F1 C7F C4F O1F1 78.0(19) . . . . ?
O1F1 C7F C4F C0F1 -102(2) . . . . ?
C8F C7F C4F C0F1 -70.3(9) . . . . ?
C9F C7F C4F C0F1 51.0(9) . . . . ?
C5F1 C7F C4F C0F1 -24.4(7) . . . . ?
C0F1 C7F C4F C3F -143.3(8) . . . . ?
O1F1 C7F C4F C3F 114.2(19) . . . . ?
C8F C7F C4F C3F 146.3(5) . . . . ?
C9F C7F C4F C3F -92.3(6) . . . . ?
C5F1 C7F C4F C3F -167.8(4) . . . . ?
C0F1 C7F C4F C5F 31.8(8) . . . . ?
O1F1 C7F C4F C5F -70.7(18) . . . . ?
C8F C7F C4F C5F -38.6(7) . . . . ?
C9F C7F C4F C5F 82.8(6) . . . . ?
C5F1 C7F C4F C5F 7.3(6) . . . . ?
C0F1 C7F C4F C1F1 -36.2(6) . . . . ?
O1F1 C7F C4F C1F1 -138.7(19) . . . . ?
C8F C7F C4F C1F1 -106.6(6) . . . . ?
C9F C7F C4F C1F1 14.8(6) . . . . ?
C5F1 C7F C4F C1F1 -60.7(6) . . . . ?
O1F1 C4F C3F C2F -110.8(18) . . . . ?
C0F1 C4F C3F C2F 114.5(12) . . . . ?
C5F C4F C3F C2F 0.0 . . . . ?
C7F C4F C3F C2F 175.0(5) . . . . ?
C1F1 C4F C3F C2F 83.1(4) . . . . ?
C0F1 C4F C3F O1F1 -135(2) . . . . ?
C5F C4F C3F O1F1 110.8(18) . . . . ?
C7F C4F C3F O1F1 -74.2(18) . . . . ?
C1F1 C4F C3F O1F1 -166.1(19) . . . . ?
O1F1 C4F C3F O1S7 -102.1(19) . . . . ?
C0F1 C4F C3F O1S7 123.2(12) . . . . ?
C5F C4F C3F O1S7 8.7(4) . . . . ?
C7F C4F C3F O1S7 -176.3(6) . . . . ?
C1F1 C4F C3F O1S7 91.8(5) . . . . ?
C4F C3F C2F O1S7 21.6(9) . . . . ?
O1F1 C3F C2F O1S7 3.5(11) . . . . ?
C4F C3F C2F C1S7 129.8(16) . . . . ?
O1F1 C3F C2F C1S7 111.7(17) . . . . ?
O1S7 C3F C2F C1S7 108.2(19) . . . . ?
C4F C3F C2F C1F 0.0 . . . . ?
O1F1 C3F C2F C1F -18.2(6) . . . . ?
O1S7 C3F C2F C1F -21.6(9) . . . . ?
C1S7 C2F C1F O1S7 -84(2) . . . . ?
C3F C2F C1F O1S7 73(2) . . . . ?
O1S7 C2F C1F C0F -73(2) . . . . ?
C1S7 C2F C1F C0F -156.9(8) . . . . ?
C3F C2F C1F C0F 0.0 . . . . ?
O1S7 C2F C1F C6F 108(2) . . . . ?
C1S7 C2F C1F C6F 24.0(8) . . . . ?
C3F C2F C1F C6F -179.0(5) . . . . ?
O1S7 C2F C1F C1S7 84(2) . . . . ?
C3F C2F C1F C1S7 156.9(8) . . . . ?
C2S7 C6F C1F O1S7 -2(2) . . . . ?
N1S7 C6F C1F O1S7 13.5(15) . . . . ?
C2S7 C6F C1F C0F 150.4(16) . . . . ?
N1S7 C6F C1F C0F 165.7(5) . . . . ?
C2S7 C6F C1F C2F -30.6(18) . . . . ?
N1S7 C6F C1F C2F -15.3(6) . . . . ?
C2S7 C6F C1F C1S7 -14.4(18) . . . . ?
N1S7 C6F C1F C1S7 0.9(7) . . . . ?
O1S7 C1F C0F O1F 154.3(12) . . . . ?
C2F C1F C0F O1F 179.5(3) . . . . ?
C6F C1F C0F O1F -1.5(5) . . . . ?
C1S7 C1F C0F O1F 140.6(13) . . . . ?
O1S7 C1F C0F C5F -25.2(11) . . . . ?
C2F C1F C0F C5F 0.0 . . . . ?
C6F C1F C0F C5F 179.0(5) . . . . ?
C1S7 C1F C0F C5F -38.9(12) . . . . ?
C2F C1F C0F O1S7 25.2(11) . . . . ?
C6F C1F C0F O1S7 -155.8(13) . . . . ?
C1S7 C1F C0F O1S7 -13.7(16) . . . . ?
C4F C5F C0F O1F -179.5(3) . . . . ?
O1F1 C5F C0F O1F -154.9(8) . . . . ?
C0F1 C5F C0F O1F 129.8(9) . . . . ?
C4F C5F C0F C1F 0.0 . . . . ?
O1F1 C5F C0F C1F 24.6(8) . . . . ?
C0F1 C5F C0F C1F -50.7(9) . . . . ?
C4F C5F C0F O1S7 -9.2(4) . . . . ?
O1F1 C5F C0F O1S7 15.4(9) . . . . ?
C0F1 C5F C0F O1S7 -59.9(10) . . . . ?
C1I1 C2I1 C7I1 C8I1 -132.6(9) . . . . ?
C3I1 C2I1 C7I1 C8I1 47.2(10) . . . . ?
C1I1 C2I1 C7I1 C9I1 109.3(10) . . . . ?
C3I1 C2I1 C7I1 C9I1 -70.9(10) . . . . ?
O1C1 C0C1 C5C1 C4C1 -179.2(9) . . . . ?
C1C1 C0C1 C5C1 C4C1 1.3(15) . . . . ?
O1C1 C0C1 C5C1 C6C1 -0.8(14) . . . . ?
C1C1 C0C1 C5C1 C6C1 179.7(9) . . . . ?
C3C1 C2C1 C1C1 C0C1 1.5(14) . . . . ?
C7C1 C2C1 C1C1 C0C1 180.0(8) . . . . ?
C5C1 C0C1 C1C1 C2C1 -1.9(15) . . . . ?
O1C1 C0C1 C1C1 C2C1 178.7(9) . . . . ?
C1C1 C2C1 C3C1 C4C1 -0.6(15) . . . . ?
C7C1 C2C1 C3C1 C4C1 -179.0(9) . . . . ?
C2C1 C3C1 C4C1 C5C1 0.0(15) . . . . ?
C0C1 C5C1 C4C1 C3C1 -0.3(15) . . . . ?
C6C1 C5C1 C4C1 C3C1 -178.8(9) . . . . ?
C5D2 C4D2 C7D2 C8D2 -165.9(6) . . . . ?
C3D2 C4D2 C7D2 C8D2 10.6(9) . . . . ?
C5D2 C4D2 C7D2 C9D2 56.3(7) . . . . ?
C3D2 C4D2 C7D2 C9D2 -127.2(5) . . . . ?
O1F1 C7F C9F C0F1 -25.3(11) . . . . ?
C8F C7F C9F C0F1 88.8(8) . . . . ?
C4F C7F C9F C0F1 -37.7(6) . . . . ?
C5F1 C7F C9F C0F1 61.8(6) . . . . ?
C0F1 C7F C9F C5F1 -61.8(6) . . . . ?
O1F1 C7F C9F C5F1 -87.1(12) . . . . ?
C8F C7F C9F C5F1 27.0(6) . . . . ?
C4F C7F C9F C5F1 -99.5(6) . . . . ?
C0F1 C7F C9F C1F1 22.4(6) . . . . ?
O1F1 C7F C9F C1F1 -3.0(12) . . . . ?
C8F C7F C9F C1F1 111.2(6) . . . . ?
C4F C7F C9F C1F1 -15.3(6) . . . . ?
C5F1 C7F C9F C1F1 84.1(5) . . . . ?
C0F1 C7F C8F C6F1 -35(6) . . . . ?
O1F1 C7F C8F C6F1 23(6) . . . . ?
C4F C7F C8F C6F1 11(6) . . . . ?
C9F C7F C8F C6F1 -110(6) . . . . ?
C5F1 C7F C8F C6F1 -72(6) . . . . ?
C0F1 C7F C8F C5F1 37.2(6) . . . . ?
O1F1 C7F C8F C5F1 94.8(10) . . . . ?
C4F C7F C8F C5F1 83.0(8) . . . . ?
C9F C7F C8F C5F1 -38.0(8) . . . . ?
O1F1 C7F C8F C0F1 57.6(8) . . . . ?
C4F C7F C8F C0F1 45.8(6) . . . . ?
C9F C7F C8F C0F1 -75.2(7) . . . . ?
C5F1 C7F C8F C0F1 -37.2(6) . . . . ?
C13N C8N C55 C65 -2.4(6) . . . . ?
C9N C8N C55 C65 -174.2(3) . . . . ?
C13N C8N C55 C45 -169.4(3) . . . . ?
C9N C8N C55 C45 18.8(5) . . . . ?
C45 C55 C65 C75 0.0 . . . . ?
C8N C55 C65 C75 -167.1(5) . . . . ?
C55 C65 C75 C25 0.0 . . . . ?
C65 C75 C25 C35 0.0 . . . . ?
C65 C75 C25 C15 177.3(4) . . . . ?
O15 C15 C25 C75 158.5(3) . . . . ?
O25 C15 C25 C75 -17.5(4) . . . . ?
O15 C15 C25 C35 -24.3(4) . . . . ?
O25 C15 C25 C35 159.8(3) . . . . ?
C75 C25 C35 C45 0.0 . . . . ?
C15 C25 C35 C45 -177.3(4) . . . . ?
C25 C35 C45 C55 0.0 . . . . ?
C65 C55 C45 C35 0.0 . . . . ?
C8N C55 C45 C35 166.9(5) . . . . ?
C6N C5N C4N C3N 0.0 . . . . ?
C85 C5N C4N C3N -171.9(5) . . . . ?
C5N C4N C3N C2N 0.0 . . . . ?
C4N C3N C2N C7N 0.0 . . . . ?
C4N C3N C2N C15 178.5(5) . . . . ?
O15 C15 C2N C3N 10.5(5) . . . . ?
O25 C15 C2N C3N -170.8(3) . . . . ?
O15 C15 C2N C7N -171.0(3) . . . . ?
O25 C15 C2N C7N 7.7(4) . . . . ?
C3N C2N C7N C6N 0.0 . . . . ?
C15 C2N C7N C6N -178.5(5) . . . . ?
C2N C7N C6N C5N 0.0 . . . . ?
C4N C5N C6N C7N 0.0 . . . . ?
C85 C5N C6N C7N 171.0(6) . . . . ?
C194 N34 C164 C154 -20.0(4) . . . . ?
C194 N34 C164 C174 158.6(3) . . . . ?
O26 C16 C26 C36 145.37(18) . . . . ?
O16 C16 C26 C36 -36.4(2) . . . . ?
O26 C16 C26 C76 -30.4(3) . . . . ?
O16 C16 C26 C76 147.83(17) . . . . ?
C76 C26 C36 C46 0.0 . . . . ?
C16 C26 C36 C46 -175.72(19) . . . . ?
C26 C36 C46 C56 0.0 . . . . ?
C36 C46 C56 C66 0.0 . . . . ?
C36 C46 C56 C86 176.39(18) . . . . ?
C96 C86 C56 C66 -151.83(11) . . . . ?
C136 C86 C56 C66 26.60(18) . . . . ?
C96 C86 C56 C46 31.75(17) . . . . ?
C136 C86 C56 C46 -149.81(11) . . . . ?
C46 C56 C66 C76 0.0 . . . . ?
C86 C56 C66 C76 -176.44(17) . . . . ?
C56 C66 C76 C26 0.0 . . . . ?
C36 C26 C76 C66 0.0 . . . . ?
C16 C26 C76 C66 175.86(19) . . . . ?
C410 C310 C210 C710 0.0 . . . . ?
C410 C310 C210 C110 -174.4(4) . . . . ?
O210 C110 C210 C710 -163.8(3) . . . . ?
O110 C110 C210 C710 19.8(4) . . . . ?
O210 C110 C210 C310 10.6(4) . . . . ?
O110 C110 C210 C310 -165.7(3) . . . . ?
C310 C210 C710 C610 0.0 . . . . ?
C110 C210 C710 C610 174.5(4) . . . . ?
C210 C710 C610 C510 0.0 . . . . ?
C710 C610 C510 C410 0.0 . . . . ?
C710 C610 C510 C510 -167.2(7) . . . 2_665 ?
C610 C510 C410 C310 0.0 . . . . ?
C510 C510 C410 C310 166.8(7) 2_665 . . . ?
C210 C310 C410 C510 0.0 . . . . ?
C211 C311 C411 C511 0.0 . . . . ?
C311 C411 C511 C611 0.0 . . . . ?
C311 C411 C511 C511 -171.4(5) . . . 2_565 ?
C411 C511 C611 C711 0.0 . . . . ?
C511 C511 C611 C711 171.2(5) 2_565 . . . ?
C511 C611 C711 C211 0.0 . . . . ?
C611 C711 C211 C311 0.0 . . . . ?
C611 C711 C211 C111 -176.3(3) . . . . ?
C411 C311 C211 C711 0.0 . . . . ?
C411 C311 C211 C111 176.3(3) . . . . ?
O111 C111 C211 C711 -18.0(3) . . . . ?
O211 C111 C211 C711 163.4(2) . . . . ?
O111 C111 C211 C311 165.66(19) . . . . ?
O211 C111 C211 C311 -12.9(3) . . . . ?
C3C2 C4C2 C5C2 C0C2 0.0 . . . . ?
C7C2 C4C2 C5C2 C0C2 177.3(4) . . . . ?
C4C2 C5C2 C0C2 O1C2 -177.8(3) . . . . ?
C4C2 C5C2 C0C2 C1C2 0.0 . . . . ?
O1C2 C0C2 C1C2 C2C2 177.9(3) . . . . ?
C5C2 C0C2 C1C2 C2C2 0.0 . . . . ?
O1C2 C0C2 C1C2 C6C2 -2.3(5) . . . . ?
C5C2 C0C2 C1C2 C6C2 179.8(5) . . . . ?
C0C2 C1C2 C2C2 C3C2 0.0 . . . . ?
C6C2 C1C2 C2C2 C3C2 -179.8(5) . . . . ?
C1C2 C2C2 C3C2 C4C2 0.0 . . . . ?
C5C2 C4C2 C3C2 C2C2 0.0 . . . . ?
C7C2 C4C2 C3C2 C2C2 -177.4(4) . . . . ?
C2SB N1SB C1SB O1SB -3(3) . . . . ?
C3SB N1SB C1SB O1SB -176(2) . . . . ?
C3S6 N1S6 C1S6 O1S6 178.2(9) . . . . ?
C2S6 N1S6 C1S6 O1S6 3.7(16) . . . . ?
C184 C134 C144 C154 -4.9(4) . . . . ?
C104 C134 C144 C154 175.2(3) . . . . ?
C10L C134 C144 C154 178.0(6) . . . . ?
C144 C134 C184 C174 4.3(4) . . . . ?
C104 C134 C184 C174 -175.8(3) . . . . ?
C10L C134 C184 C174 -178.5(6) . . . . ?
C134 C184 C174 C164 0.6(5) . . . . ?
C154 C164 C174 C184 -5.1(5) . . . . ?
N34 C164 C174 C184 176.2(3) . . . . ?
C174 C164 C154 C144 4.5(5) . . . . ?
N34 C164 C154 C144 -176.8(3) . . . . ?
C134 C144 C154 C164 0.5(5) . . . . ?
C3 C11L C12L C2 -4.3(8) . . . . ?
C10L C11L C12L C2 -83.6(9) . . . . ?
C104 C11L C12L C2 -81.6(9) . . . . ?
C3 C11L C12L C7L 82.4(8) . . . . ?
C10L C11L C12L C7L 3.0(9) . . . . ?
C104 C11L C12L C7L 5.0(7) . . . . ?
C2 C11L C12L C7L 86.7(9) . . . . ?
C3 C11L C12L C74 74.1(9) . . . . ?
C10L C11L C12L C74 -5.3(7) . . . . ?
C104 C11L C12L C74 -3.3(7) . . . . ?
C2 C11L C12L C74 78.3(8) . . . . ?
C10L C11L C12L C3 -79.4(9) . . . . ?
C104 C11L C12L C3 -77.4(8) . . . . ?
C2 C11L C12L C3 4.3(8) . . . . ?
C2 C12L C74 C84 88.5(9) . . . . ?
C7L C12L C74 C84 -107(3) . . . . ?
C11L C12L C74 C84 7.5(8) . . . . ?
C3 C12L C74 C84 32.5(7) . . . . ?
C2 C12L C74 C8L 122.3(10) . . . . ?
C7L C12L C74 C8L -73(3) . . . . ?
C11L C12L C74 C8L 41.3(7) . . . . ?
C3 C12L C74 C8L 66.3(7) . . . . ?
C2 C12L C74 N24 -97.5(8) . . . . ?
C7L C12L C74 N24 67(3) . . . . ?
C11L C12L C74 N24 -178.6(4) . . . . ?
C3 C12L C74 N24 -153.6(4) . . . . ?
C7L C12L C74 C2 164(3) . . . . ?
C11L C12L C74 C2 -81.0(8) . . . . ?
C3 C12L C74 C2 -56.1(6) . . . . ?
C64 N24 C74 C84 0.6(8) . . . . ?
C7L N24 C74 C84 131(3) . . . . ?
C64 N24 C74 C8L -41.4(9) . . . . ?
C7L N24 C74 C8L 89(3) . . . . ?
C64 N24 C74 C12L -172.8(4) . . . . ?
C7L N24 C74 C12L -42(2) . . . . ?
C64 N24 C74 C2 160.1(6) . . . . ?
C7L N24 C74 C2 -69(2) . . . . ?
C12L C74 C84 C8L 72.8(7) . . . . ?
N24 C74 C84 C8L -100.4(7) . . . . ?
C2 C74 C84 C8L 100.3(8) . . . . ?
C8L C74 C84 C94 -79.1(6) . . . . ?
C12L C74 C84 C94 -6.3(8) . . . . ?
N24 C74 C84 C94 -179.5(4) . . . . ?
C2 C74 C84 C94 21.1(9) . . . . ?
C8L C74 C84 C7L -18(3) . . . . ?
C12L C74 C84 C7L 55(3) . . . . ?
N24 C74 C84 C7L -118(3) . . . . ?
C2 C74 C84 C7L 82(3) . . . . ?
C8L C74 C84 C9L -51.0(4) . . . . ?
C12L C74 C84 C9L 21.8(7) . . . . ?
N24 C74 C84 C9L -151.4(5) . . . . ?
C2 C74 C84 C9L 49.3(8) . . . . ?
C8L C84 C94 C9L 3.7(6) . . . . ?
C74 C84 C94 C9L 73.9(7) . . . . ?
C7L C84 C94 C9L 66.6(7) . . . . ?
C8L C84 C94 C104 -69.3(7) . . . . ?
C74 C84 C94 C104 0.9(8) . . . . ?
C7L C84 C94 C104 -6.4(6) . . . . ?
C9L C84 C94 C104 -73.0(7) . . . . ?
C8L C84 C94 C10L -67.2(7) . . . . ?
C74 C84 C94 C10L 3.0(7) . . . . ?
C7L C84 C94 C10L -4.3(8) . . . . ?
C9L C84 C94 C10L -70.9(7) . . . . ?
C74 C84 C94 C8L 70.2(6) . . . . ?
C7L C84 C94 C8L 62.9(5) . . . . ?
C9L C84 C94 C8L -3.7(6) . . . . ?
C84 C94 C104 C9L 81.4(6) . . . . ?
C10L C94 C104 C9L 37(11) . . . . ?
C8L C94 C104 C9L 51.4(4) . . . . ?
C9L C94 C104 C11L -78.2(7) . . . . ?
C84 C94 C104 C11L 3.2(8) . . . . ?
C10L C94 C104 C11L -41(11) . . . . ?
C8L C94 C104 C11L -26.8(6) . . . . ?
C9L C94 C104 C3 -106.9(9) . . . . ?
C84 C94 C104 C3 -25.4(9) . . . . ?
C10L C94 C104 C3 -70(11) . . . . ?
C8L C94 C104 C3 -55.5(8) . . . . ?
C9L C94 C104 C134 101.4(6) . . . . ?
C84 C94 C104 C134 -177.2(4) . . . . ?
C10L C94 C104 C134 138(11) . . . . ?
C8L C94 C104 C134 152.7(4) . . . . ?
C3 C11L C104 C94 -88.6(9) . . . . ?
C10L C11L C104 C94 108(11) . . . . ?
C12L C11L C104 C94 -2.0(7) . . . . ?
C2 C11L C104 C94 -28.5(7) . . . . ?
C3 C11L C104 C9L -120.3(10) . . . . ?
C10L C11L C104 C9L 77(11) . . . . ?
C12L C11L C104 C9L -33.7(8) . . . . ?
C2 C11L C104 C9L -60.2(8) . . . . ?
C10L C11L C104 C3 -163(11) . . . . ?
C12L C11L C104 C3 86.6(7) . . . . ?
C2 C11L C104 C3 60.1(6) . . . . ?
C3 C11L C104 C134 91.9(7) . . . . ?
C10L C11L C104 C134 -71(11) . . . . ?
C12L C11L C104 C134 178.5(4) . . . . ?
C2 C11L C104 C134 152.0(4) . . . . ?
C144 C134 C104 C94 -27.1(6) . . . . ?
C184 C134 C104 C94 153.0(4) . . . . ?
C10L C134 C104 C94 -144(10) . . . . ?
C144 C134 C104 C9L 9.7(9) . . . . ?
C184 C134 C104 C9L -170.2(7) . . . . ?
C10L C134 C104 C9L -107(10) . . . . ?
C144 C134 C104 C11L 152.4(4) . . . . ?
C184 C134 C104 C11L -27.5(6) . . . . ?
C10L C134 C104 C11L 35(9) . . . . ?
C144 C134 C104 C3 -177.5(6) . . . . ?
C184 C134 C104 C3 2.6(9) . . . . ?
C10L C134 C104 C3 66(9) . . . . ?
C3C1 C2C1 C7C1 C9C1 24.3(13) . . . . ?
C1C1 C2C1 C7C1 C9C1 -154.1(9) . . . . ?
C3C1 C2C1 C7C1 C8C1 -96.5(12) . . . . ?
C1C1 C2C1 C7C1 C8C1 85.0(11) . . . . ?
C3D1 C2D1 C7D1 C8D1 -147.4(8) . . . . ?
C1D1 C2D1 C7D1 C8D1 32.9(12) . . . . ?
C3D1 C2D1 C7D1 C9D1 85.5(9) . . . . ?
C1D1 C2D1 C7D1 C9D1 -94.2(9) . . . . ?
C5C2 C4C2 C7C2 C8C2 65.3(8) . . . . ?
C3C2 C4C2 C7C2 C8C2 -117.4(7) . . . . ?
C5C2 C4C2 C7C2 C9C2 -59.6(7) . . . . ?
C3C2 C4C2 C7C2 C9C2 117.8(6) . . . . ?
C3M C4M C5M C6M 0.0 . . . . ?
C3M C4M C5M C5M -167.7(10) . . . 2_665 ?
C4M C5M C6M C7M 0.0 . . . . ?
C5M C5M C6M C7M 168.0(9) 2_665 . . . ?
C5M C6M C7M C2M 0.0 . . . . ?
C6M C7M C2M C3M 0.0 . . . . ?
C6M C7M C2M C110 -176.8(5) . . . . ?
O110 C110 C2M C7M -11.8(4) . . . . ?
O110 C110 C2M C3M 171.4(3) . . . . ?
C7M C2M C3M C4M 0.0 . . . . ?
C110 C2M C3M C4M 176.8(5) . . . . ?
C5M C4M C3M C2M 0.0 . . . . ?
C78A C68A C58A C48A 0.0 . . . . ?
C78A C68A C58A C58A -166.2(7) . . . 2 ?
C68A C58A C48A C38A 0.0 . . . . ?
C58A C58A C48A C38A 165.7(8) 2 . . . ?
C58A C48A C38A C28A 0.0 . . . . ?
C48A C38A C28A C78A 0.0 . . . . ?
C48A C38A C28A C18 -177.5(4) . . . . ?
O28 C18 C28A C78A 170.1(3) . . . . ?
O18 C18 C28A C78A -6.7(5) . . . . ?
O28 C18 C28A C38A -12.4(4) . . . . ?
O18 C18 C28A C38A 170.8(3) . . . . ?
C38A C28A C78A C68A 0.0 . . . . ?
C18 C28A C78A C68A 177.5(4) . . . . ?
C58A C68A C78A C28A 0.0 . . . . ?
C66A C76A C26A C36A 0.0 . . . . ?
C66A C76A C26A C16 -176.2(10) . . . . ?
O26 C16 C26A C76A 6.9(8) . . . . ?
O16 C16 C26A C76A -168.2(5) . . . . ?
O26 C16 C26A C36A -169.5(4) . . . . ?
O16 C16 C26A C36A 15.4(7) . . . . ?
C76A C26A C36A C46A 0.0 . . . . ?
C16 C26A C36A C46A 176.7(8) . . . . ?
C26A C36A C46A C56A 0.0 . . . . ?
C36A C46A C56A C66A 0.0 . . . . ?
C36A C46A C56A C86 -176.3(8) . . . . ?
C96 C86 C56A C46A -20.6(8) . . . . ?
C136 C86 C56A C46A 165.8(4) . . . . ?
C96 C86 C56A C66A 163.3(4) . . . . ?
C136 C86 C56A C66A -10.4(8) . . . . ?
C46A C56A C66A C76A 0.0 . . . . ?
C86 C56A C66A C76A 176.0(9) . . . . ?
C26A C76A C66A C56A 0.0 . . . . ?
C5K C6K C7K C2K 0.0 . . . . ?
C6K C7K C2K C3K 0.0 . . . . ?
C6K C7K C2K C111 -179.3(5) . . . . ?
O111 C111 C2K C7K 13.4(5) . . . . ?
O211 C111 C2K C7K -170.3(3) . . . . ?
O111 C111 C2K C3K -165.9(3) . . . . ?
O211 C111 C2K C3K 10.4(5) . . . . ?
C7K C2K C3K C4K 0.0 . . . . ?
C111 C2K C3K C4K 179.3(5) . . . . ?
C2K C3K C4K C5K 0.0 . . . . ?
C3K C4K C5K C6K 0.0 . . . . ?
C3K C4K C5K C5K 168.4(11) . . . 2_565 ?
C7K C6K C5K C4K 0.0 . . . . ?
C7K C6K C5K C5K -169.8(10) . . . 2_565 ?
C59 C69 C79 C29 0.0 . . . . ?
C69 C79 C29 C39 0.0 . . . . ?
C69 C79 C29 C19 178.2(4) . . . . ?
O29 C19 C29 C79 0.5(3) . . . . ?
O19 C19 C29 C79 -176.3(2) . . . . ?
O29 C19 C29 C39 178.7(3) . . . . ?
O19 C19 C29 C39 1.9(4) . . . . ?
C79 C29 C39 C49 0.0 . . . . ?
C19 C29 C39 C49 -178.2(4) . . . . ?
C29 C39 C49 C59 0.0 . . . . ?
C39 C49 C59 C69 0.0 . . . . ?
C39 C49 C59 C59 -170.9(7) . . . 2_655 ?
C79 C69 C59 C49 0.0 . . . . ?
C79 C69 C59 C59 171.0(7) . . . 2_655 ?
O1E C0E C1E C2E -176.5(5) . . . . ?
C5E C0E C1E C2E 0.5(9) . . . . ?
C0E C1E C2E C3E -1.8(10) . . . . ?
C0E C1E C2E C7E 180.0(6) . . . . ?
C4E C3E C2E C1E 1.7(10) . . . . ?
C4E C3E C2E C7E 179.9(6) . . . . ?
C8E C7E C2E C1E 38.7(8) . . . . ?
C9E C7E C2E C1E -84.6(7) . . . . ?
C8E C7E C2E C3E -139.4(6) . . . . ?
C9E C7E C2E C3E 97.3(7) . . . . ?
C2E C3E C4E C5E -0.3(11) . . . . ?
O1E C0E C5E C4E 178.1(5) . . . . ?
C1E C0E C5E C4E 0.9(9) . . . . ?
O1E C0E C5E C6E -0.2(9) . . . . ?
C1E C0E C5E C6E -177.5(7) . . . . ?
C3E C4E C5E C0E -1.0(10) . . . . ?
C3E C4E C5E C6E 177.5(7) . . . . ?
C0G1 C1G1 C2G1 C3G1 -1.2(9) . . . . ?
C6G1 C1G1 C2G1 C3G1 179.5(9) . . . . ?
C1G1 C2G1 C3G1 C4G1 0.7(10) . . . . ?
C2G1 C3G1 C4G1 C5G1 -0.3(10) . . . . ?
C2G1 C3G1 C4G1 C7G1 -179.4(8) . . . . ?
C8G1 C7G1 C4G1 C3G1 48.4(12) . . . . ?
C9G1 C7G1 C4G1 C3G1 -118.0(11) . . . . ?
C8G1 C7G1 C4G1 C5G1 -130.7(10) . . . . ?
C9G1 C7G1 C4G1 C5G1 62.9(13) . . . . ?
C3G1 C4G1 C5G1 C0G1 0.6(11) . . . . ?
C7G1 C4G1 C5G1 C0G1 179.8(8) . . . . ?
C4G1 C5G1 C0G1 C1G1 -1.3(11) . . . . ?
C2G1 C1G1 C0G1 C5G1 1.5(9) . . . . ?
C6G1 C1G1 C0G1 C5G1 -179.2(9) . . . . ?
C5G C4G C7G C9G 145.0(9) . . . . ?
C3G C4G C7G C9G -36.6(12) . . . . ?
C5G C4G C7G C8G -64.9(11) . . . . ?
C3G C4G C7G C8G 113.5(9) . . . . ?
C1F1 C2F1 C3F1 C4F1 0.0 . . . . ?
C7F1 C2F1 C3F1 C4F1 178.3(13) . . . . ?
C2F1 C3F1 C4F1 C5F1 0.0 . . . . ?
C6F1 C8F C5F1 C0F1 131.0(19) . . . . ?
C7F C8F C5F1 C0F1 -31.0(5) . . . . ?
C6F1 C8F C5F1 C4F1 -69(2) . . . . ?
C7F C8F C5F1 C4F1 129.2(13) . . . . ?
C0F1 C8F C5F1 C4F1 160.2(13) . . . . ?
C6F1 C8F C5F1 C7F 162(2) . . . . ?
C0F1 C8F C5F1 C7F 31.0(5) . . . . ?
C7F C8F C5F1 C6F1 -162(2) . . . . ?
C0F1 C8F C5F1 C6F1 -131.0(19) . . . . ?
C6F1 C8F C5F1 C9F -166.4(18) . . . . ?
C7F C8F C5F1 C9F 31.6(6) . . . . ?
C0F1 C8F C5F1 C9F 62.6(6) . . . . ?
C3F1 C4F1 C5F1 C8F -157.4(16) . . . . ?
C3F1 C4F1 C5F1 C0F1 0.0 . . . . ?
C3F1 C4F1 C5F1 C7F -56.0(8) . . . . ?
C3F1 C4F1 C5F1 C6F1 170.3(14) . . . . ?
C3F1 C4F1 C5F1 C9F -48.4(4) . . . . ?
C0F1 C7F C5F1 C8F -135.2(8) . . . . ?
O1F1 C7F C5F1 C8F -91.6(9) . . . . ?
C4F C7F C5F1 C8F -113.8(7) . . . . ?
C9F C7F C5F1 C8F 142.1(8) . . . . ?
O1F1 C7F C5F1 C0F1 43.7(8) . . . . ?
C8F C7F C5F1 C0F1 135.2(8) . . . . ?
C4F C7F C5F1 C0F1 21.5(5) . . . . ?
C9F C7F C5F1 C0F1 -82.7(6) . . . . ?
C0F1 C7F C5F1 C4F1 92.1(9) . . . . ?
O1F1 C7F C5F1 C4F1 135.8(9) . . . . ?
C8F C7F C5F1 C4F1 -132.7(11) . . . . ?
C4F C7F C5F1 C4F1 113.6(8) . . . . ?
C9F C7F C5F1 C4F1 9.4(8) . . . . ?
C0F1 C7F C5F1 C6F1 -126.5(10) . . . . ?
O1F1 C7F C5F1 C6F1 -82.8(11) . . . . ?
C8F C7F C5F1 C6F1 8.8(9) . . . . ?
C4F C7F C5F1 C6F1 -105.0(9) . . . . ?
C9F C7F C5F1 C6F1 150.9(10) . . . . ?
C0F1 C7F C5F1 C9F 82.7(6) . . . . ?
O1F1 C7F C5F1 C9F 126.4(9) . . . . ?
C8F C7F C5F1 C9F -142.1(8) . . . . ?
C4F C7F C5F1 C9F 104.2(6) . . . . ?
C7F C9F C5F1 C8F -36.6(8) . . . . ?
C0F1 C9F C5F1 C8F -91.4(10) . . . . ?
C1F1 C9F C5F1 C8F -125.5(9) . . . . ?
C7F C9F C5F1 C0F1 54.8(6) . . . . ?
C1F1 C9F C5F1 C0F1 -34.1(2) . . . . ?
C7F C9F C5F1 C4F1 -173.1(6) . . . . ?
C0F1 C9F C5F1 C4F1 132.1(3) . . . . ?
C1F1 C9F C5F1 C4F1 98.0(4) . . . . ?
C0F1 C9F C5F1 C7F -54.8(6) . . . . ?
C1F1 C9F C5F1 C7F -88.8(6) . . . . ?
C7F C9F C5F1 C6F1 -46.6(15) . . . . ?
C0F1 C9F C5F1 C6F1 -101.4(16) . . . . ?
C1F1 C9F C5F1 C6F1 -135.4(15) . . . . ?
O1F1 C7F C0F1 C4F 26.3(8) . . . . ?
C8F C7F C0F1 C4F 122.4(7) . . . . ?
C9F C7F C0F1 C4F -129.8(8) . . . . ?
C5F1 C7F C0F1 C4F 152.1(7) . . . . ?
C8F C7F C0F1 O1F1 96.1(9) . . . . ?
C4F C7F C0F1 O1F1 -26.3(8) . . . . ?
C9F C7F C0F1 O1F1 -156.1(10) . . . . ?
C5F1 C7F C0F1 O1F1 125.8(9) . . . . ?
O1F1 C7F C0F1 C1F1 117.8(12) . . . . ?
C8F C7F C0F1 C1F1 -146.1(7) . . . . ?
C4F C7F C0F1 C1F1 91.5(10) . . . . ?
C9F C7F C0F1 C1F1 -38.3(8) . . . . ?
C5F1 C7F C0F1 C1F1 -116.4(5) . . . . ?
O1F1 C7F C0F1 C5F1 -125.8(9) . . . . ?
C8F C7F C0F1 C5F1 -29.7(5) . . . . ?
C4F C7F C0F1 C5F1 -152.1(7) . . . . ?
C9F C7F C0F1 C5F1 78.1(5) . . . . ?
O1F1 C7F C0F1 C5F -6.6(11) . . . . ?
C8F C7F C0F1 C5F 89.5(12) . . . . ?
C4F C7F C0F1 C5F -32.9(8) . . . . ?
C9F C7F C0F1 C5F -162.7(13) . . . . ?
C5F1 C7F C0F1 C5F 119.2(13) . . . . ?
O1F1 C7F C0F1 C9F 156.1(10) . . . . ?
C8F C7F C0F1 C9F -107.8(7) . . . . ?
C4F C7F C0F1 C9F 129.8(8) . . . . ?
C5F1 C7F C0F1 C9F -78.1(5) . . . . ?
O1F1 C7F C0F1 C8F -96.1(9) . . . . ?
C4F C7F C0F1 C8F -122.4(7) . . . . ?
C9F C7F C0F1 C8F 107.8(7) . . . . ?
C5F1 C7F C0F1 C8F 29.7(5) . . . . ?
O1F1 C4F C0F1 C7F -60.3(16) . . . . ?
C3F C4F C0F1 C7F 82.9(11) . . . . ?
C5F C4F C0F1 C7F -151.5(7) . . . . ?
C1F1 C4F C0F1 C7F 125.9(9) . . . . ?
C3F C4F C0F1 O1F1 143.2(18) . . . . ?
C5F C4F C0F1 O1F1 -91.2(15) . . . . ?
C7F C4F C0F1 O1F1 60.3(16) . . . . ?
C1F1 C4F C0F1 O1F1 -173.8(16) . . . . ?
O1F1 C4F C0F1 C1F1 173.8(16) . . . . ?
C3F C4F C0F1 C1F1 -43.1(12) . . . . ?
C5F C4F C0F1 C1F1 82.6(5) . . . . ?
C7F C4F C0F1 C1F1 -125.9(9) . . . . ?
O1F1 C4F C0F1 C5F1 -10(2) . . . . ?
C3F C4F C0F1 C5F1 133.3(10) . . . . ?
C5F C4F C0F1 C5F1 -101.0(13) . . . . ?
C7F C4F C0F1 C5F1 50.4(12) . . . . ?
C1F1 C4F C0F1 C5F1 176.4(15) . . . . ?
O1F1 C4F C0F1 C5F 91.2(15) . . . . ?
C3F C4F C0F1 C5F -125.7(9) . . . . ?
C7F C4F C0F1 C5F 151.5(7) . . . . ?
C1F1 C4F C0F1 C5F -82.6(5) . . . . ?
O1F1 C4F C0F1 C9F -112.6(17) . . . . ?
C3F C4F C0F1 C9F 30.5(16) . . . . ?
C5F C4F C0F1 C9F 156.2(9) . . . . ?
C7F C4F C0F1 C9F -52.3(8) . . . . ?
C1F1 C4F C0F1 C9F 73.6(8) . . . . ?
O1F1 C4F C0F1 C8F -16.8(16) . . . . ?
C3F C4F C0F1 C8F 126.3(8) . . . . ?
C5F C4F C0F1 C8F -108.0(7) . . . . ?
C7F C4F C0F1 C8F 43.5(6) . . . . ?
C1F1 C4F C0F1 C8F 169.4(10) . . . . ?
C8F C5F1 C0F1 C7F 40.9(7) . . . . ?
C4F1 C5F1 C0F1 C7F -123.6(9) . . . . ?
C6F1 C5F1 C0F1 C7F 65.9(12) . . . . ?
C9F C5F1 C0F1 C7F -65.8(7) . . . . ?
C8F C5F1 C0F1 C4F -11.4(14) . . . . ?
C4F1 C5F1 C0F1 C4F -175.8(17) . . . . ?
C7F C5F1 C0F1 C4F -52.2(12) . . . . ?
C6F1 C5F1 C0F1 C4F 13.7(18) . . . . ?
C9F C5F1 C0F1 C4F -118.1(16) . . . . ?
C8F C5F1 C0F1 O1F1 -16.6(12) . . . . ?
C4F1 C5F1 C0F1 O1F1 179.0(13) . . . . ?
C7F C5F1 C0F1 O1F1 -57.5(10) . . . . ?
C6F1 C5F1 C0F1 O1F1 8.5(15) . . . . ?
C9F C5F1 C0F1 O1F1 -123.3(13) . . . . ?
C8F C5F1 C0F1 C1F1 164.5(11) . . . . ?
C4F1 C5F1 C0F1 C1F1 0.0 . . . . ?
C7F C5F1 C0F1 C1F1 123.6(9) . . . . ?
C6F1 C5F1 C0F1 C1F1 -170.5(13) . . . . ?
C9F C5F1 C0F1 C1F1 57.8(5) . . . . ?
C8F C5F1 C0F1 C5F -89.2(9) . . . . ?
C4F1 C5F1 C0F1 C5F 106.3(7) . . . . ?
C7F C5F1 C0F1 C5F -130.1(9) . . . . ?
C6F1 C5F1 C0F1 C5F -64.1(12) . . . . ?
C9F C5F1 C0F1 C5F 164.1(8) . . . . ?
C8F C5F1 C0F1 C9F 106.7(10) . . . . ?
C4F1 C5F1 C0F1 C9F -57.8(5) . . . . ?
C7F C5F1 C0F1 C9F 65.8(7) . . . . ?
C6F1 C5F1 C0F1 C9F 131.8(13) . . . . ?
C4F1 C5F1 C0F1 C8F -164.5(11) . . . . ?
C7F C5F1 C0F1 C8F -40.9(7) . . . . ?
C6F1 C5F1 C0F1 C8F 25.1(10) . . . . ?
C9F C5F1 C0F1 C8F -106.7(10) . . . . ?
C4F C5F C0F1 C7F 39.3(10) . . . . ?
C0F C5F C0F1 C7F 107.7(13) . . . . ?
O1F1 C5F C0F1 C7F 6.9(12) . . . . ?
C0F C5F C0F1 C4F 68.3(10) . . . . ?
O1F1 C5F C0F1 C4F -32.4(8) . . . . ?
C4F C5F C0F1 O1F1 32.4(8) . . . . ?
C0F C5F C0F1 O1F1 100.8(11) . . . . ?
C4F C5F C0F1 C1F1 -98.9(7) . . . . ?
C0F C5F C0F1 C1F1 -30.5(9) . . . . ?
O1F1 C5F C0F1 C1F1 -131.3(10) . . . . ?
C4F C5F C0F1 C5F1 137.5(8) . . . . ?
C0F C5F C0F1 C5F1 -154.2(7) . . . . ?
O1F1 C5F C0F1 C5F1 105.0(11) . . . . ?
C4F C5F C0F1 C9F -91(2) . . . . ?
C0F C5F C0F1 C9F -23(3) . . . . ?
O1F1 C5F C0F1 C9F -124(3) . . . . ?
C4F C5F C0F1 C8F 97.5(7) . . . . ?
C0F C5F C0F1 C8F 165.8(5) . . . . ?
O1F1 C5F C0F1 C8F 65.0(9) . . . . ?
C5F1 C9F C0F1 C7F 81.6(8) . . . . ?
C1F1 C9F C0F1 C7F -148.5(8) . . . . ?
C7F C9F C0F1 C4F 61.6(9) . . . . ?
C5F1 C9F C0F1 C4F 143.2(10) . . . . ?
C1F1 C9F C0F1 C4F -86.8(10) . . . . ?
C7F C9F C0F1 O1F1 28.3(12) . . . . ?
C5F1 C9F C0F1 O1F1 109.8(14) . . . . ?
C1F1 C9F C0F1 O1F1 -120.2(14) . . . . ?
C7F C9F C0F1 C1F1 148.5(8) . . . . ?
C5F1 C9F C0F1 C1F1 -130.0(2) . . . . ?
C7F C9F C0F1 C5F1 -81.6(8) . . . . ?
C1F1 C9F C0F1 C5F1 130.0(2) . . . . ?
C7F C9F C0F1 C5F 140(3) . . . . ?
C5F1 C9F C0F1 C5F -138(2) . . . . ?
C1F1 C9F C0F1 C5F -8(2) . . . . ?
C7F C9F C0F1 C8F -47.4(6) . . . . ?
C5F1 C9F C0F1 C8F 34.1(5) . . . . ?
C1F1 C9F C0F1 C8F 164.1(5) . . . . ?
C7F C0F1 C1F1 C2F1 93.0(10) . . . . ?
C4F C0F1 C1F1 C2F1 177.5(10) . . . . ?
O1F1 C0F1 C1F1 C2F1 -178.9(15) . . . . ?
C5F1 C0F1 C1F1 C2F1 0.0 . . . . ?
C5F C0F1 C1F1 C2F1 -125.1(7) . . . . ?
C9F C0F1 C1F1 C2F1 57.7(5) . . . . ?
C8F C0F1 C1F1 C2F1 20.3(14) . . . . ?
C7F C0F1 C1F1 C9F 35.3(8) . . . . ?
C4F C0F1 C1F1 C9F 119.8(10) . . . . ?
O1F1 C0F1 C1F1 C9F 123.4(15) . . . . ?
C5F1 C0F1 C1F1 C9F -57.7(5) . . . . ?
C5F C0F1 C1F1 C9F 177.2(8) . . . . ?
C8F C0F1 C1F1 C9F -37.4(14) . . . . ?
C7F C0F1 C1F1 C4F -84.5(11) . . . . ?
O1F1 C0F1 C1F1 C4F 3.6(9) . . . . ?
C5F1 C0F1 C1F1 C4F -177.5(10) . . . . ?
C5F C0F1 C1F1 C4F 57.4(5) . . . . ?
C9F C0F1 C1F1 C4F -119.8(10) . . . . ?
C8F C0F1 C1F1 C4F -157(2) . . . . ?
C3F1 C2F1 C1F1 C0F1 0.0 . . . . ?
C7F1 C2F1 C1F1 C0F1 -178.2(13) . . . . ?
C3F1 C2F1 C1F1 C9F 48.3(4) . . . . ?
C7F1 C2F1 C1F1 C9F -129.8(13) . . . . ?
C3F1 C2F1 C1F1 C4F 4.0(16) . . . . ?
C7F1 C2F1 C1F1 C4F -174.2(19) . . . . ?
C7F C9F C1F1 C0F1 -20.7(5) . . . . ?
C5F1 C9F C1F1 C0F1 34.1(2) . . . . ?
C7F C9F C1F1 C2F1 -152.8(6) . . . . ?
C0F1 C9F C1F1 C2F1 -132.1(3) . . . . ?
C5F1 C9F C1F1 C2F1 -98.0(4) . . . . ?
C7F C9F C1F1 C4F 11.8(5) . . . . ?
C0F1 C9F C1F1 C4F 32.5(5) . . . . ?
C5F1 C9F C1F1 C4F 66.5(5) . . . . ?
C3F C4F O1F1 C0F1 -158.2(10) . . . . ?
C5F C4F O1F1 C0F1 75.9(7) . . . . ?
C7F C4F O1F1 C0F1 -48.0(10) . . . . ?
C1F1 C4F O1F1 C0F1 5.5(14) . . . . ?
C0F1 C4F O1F1 C7F 48.0(10) . . . . ?
C3F C4F O1F1 C7F -110.2(12) . . . . ?
C5F C4F O1F1 C7F 123.9(9) . . . . ?
C1F1 C4F O1F1 C7F 53.5(18) . . . . ?
C0F1 C4F O1F1 C5F -75.9(7) . . . . ?
C3F C4F O1F1 C5F 125.9(10) . . . . ?
C7F C4F O1F1 C5F -123.9(9) . . . . ?
C1F1 C4F O1F1 C5F -70.3(12) . . . . ?
C0F1 C4F O1F1 C3F 158.2(10) . . . . ?
C5F C4F O1F1 C3F -125.9(10) . . . . ?
C7F C4F O1F1 C3F 110.2(12) . . . . ?
C1F1 C4F O1F1 C3F 164(2) . . . . ?
C7F C0F1 O1F1 C4F 113.0(16) . . . . ?
C1F1 C0F1 O1F1 C4F -7.5(19) . . . . ?
C5F1 C0F1 O1F1 C4F 173.6(13) . . . . ?
C5F C0F1 O1F1 C4F -72.5(12) . . . . ?
C9F C0F1 O1F1 C4F 86.2(17) . . . . ?
C8F C0F1 O1F1 C4F 163.9(15) . . . . ?
C4F C0F1 O1F1 C7F -113.0(16) . . . . ?
C1F1 C0F1 O1F1 C7F -120.5(12) . . . . ?
C5F1 C0F1 O1F1 C7F 60.5(9) . . . . ?
C5F C0F1 O1F1 C7F 174.5(10) . . . . ?
C9F C0F1 O1F1 C7F -26.8(11) . . . . ?
C8F C0F1 O1F1 C7F 50.9(6) . . . . ?
C7F C0F1 O1F1 C5F -174.5(10) . . . . ?
C4F C0F1 O1F1 C5F 72.5(13) . . . . ?
C1F1 C0F1 O1F1 C5F 65.0(10) . . . . ?
C5F1 C0F1 O1F1 C5F -113.9(8) . . . . ?
C9F C0F1 O1F1 C5F 158.7(11) . . . . ?
C8F C0F1 O1F1 C5F -123.6(6) . . . . ?
C7F C0F1 O1F1 C3F 98.4(10) . . . . ?
C4F C0F1 O1F1 C3F -14.7(8) . . . . ?
C1F1 C0F1 O1F1 C3F -22.2(15) . . . . ?
C5F1 C0F1 O1F1 C3F 158.9(7) . . . . ?
C5F C0F1 O1F1 C3F -87.2(8) . . . . ?
C9F C0F1 O1F1 C3F 71.6(13) . . . . ?
C8F C0F1 O1F1 C3F 149.2(9) . . . . ?
C0F1 C7F O1F1 C4F -61.6(17) . . . . ?
C8F C7F O1F1 C4F -151.3(17) . . . . ?
C9F C7F O1F1 C4F -32(2) . . . . ?
C5F1 C7F O1F1 C4F -106.3(17) . . . . ?
C8F C7F O1F1 C0F1 -89.7(9) . . . . ?
C4F C7F O1F1 C0F1 61.6(17) . . . . ?
C9F C7F O1F1 C0F1 29.3(13) . . . . ?
C5F1 C7F O1F1 C0F1 -44.7(8) . . . . ?
C0F1 C7F O1F1 C5F 6.3(11) . . . . ?
C8F C7F O1F1 C5F -83.5(12) . . . . ?
C4F C7F O1F1 C5F 67.9(16) . . . . ?
C9F C7F O1F1 C5F 35.6(18) . . . . ?
C5F1 C7F O1F1 C5F -38.4(13) . . . . ?
C0F1 C7F O1F1 C3F -101.1(11) . . . . ?
C8F C7F O1F1 C3F 169.2(7) . . . . ?
C4F C7F O1F1 C3F -39.5(12) . . . . ?
C9F C7F O1F1 C3F -71.7(13) . . . . ?
C5F1 C7F O1F1 C3F -145.8(7) . . . . ?
C0F C5F O1F1 C4F -65.7(19) . . . . ?
C0F1 C5F O1F1 C4F 77.6(16) . . . . ?
C4F C5F O1F1 C0F1 -77.6(16) . . . . ?
C0F C5F O1F1 C0F1 -143.3(7) . . . . ?
C4F C5F O1F1 C7F -82.9(19) . . . . ?
C0F C5F O1F1 C7F -148.6(9) . . . . ?
C0F1 C5F O1F1 C7F -5.3(9) . . . . ?
C4F C5F O1F1 C3F 31.5(11) . . . . ?
C0F C5F O1F1 C3F -34.1(11) . . . . ?
C0F1 C5F O1F1 C3F 109.1(10) . . . . ?
C2F C3F O1F1 C4F 79.0(19) . . . . ?
O1S7 C3F O1F1 C4F 80.4(18) . . . . ?
C4F C3F O1F1 C0F1 21.9(12) . . . . ?
C2F C3F O1F1 C0F1 100.9(11) . . . . ?
O1S7 C3F O1F1 C0F1 102.4(11) . . . . ?
C4F C3F O1F1 C7F 78.5(19) . . . . ?
C2F C3F O1F1 C7F 157.4(6) . . . . ?
O1S7 C3F O1F1 C7F 158.9(9) . . . . ?
C4F C3F O1F1 C5F -48.9(14) . . . . ?
C2F C3F O1F1 C5F 30.1(10) . . . . ?
O1S7 C3F O1F1 C5F 31.6(9) . . . . ?
C7F C8F C6F1 C5F1 67(5) . . . . ?
C0F1 C8F C6F1 C5F1 41.4(11) . . . . ?
C0F1 C5F1 C6F1 C8F -58(2) . . . . ?
C4F1 C5F1 C6F1 C8F 132.0(18) . . . . ?
C7F C5F1 C6F1 C8F -16.5(18) . . . . ?
C9F C5F1 C6F1 C8F 19(3) . . . . ?
C4N C5N C85 C95 -18.1(6) . . . . ?
C6N C5N C85 C95 170.5(4) . . . . ?
C4N C5N C85 C135 175.6(3) . . . . ?
C6N C5N C85 C135 4.2(6) . . . . ?
C135 C85 C95 C105 0.0 . . . . ?
C5N C85 C95 C105 -165.6(5) . . . . ?
C85 C95 C105 C115 0.0 . . . . ?
C95 C105 C115 C125 0.0 . . . . ?
C95 C105 C115 C185 179.7(5) . . . . ?
O35 C185 C115 C105 -6.0(5) . . . . ?
O45 C185 C115 C105 170.1(3) . . . . ?
O35 C185 C115 C125 173.7(3) . . . . ?
O45 C185 C115 C125 -10.2(4) . . . . ?
C105 C115 C125 C135 0.0 . . . . ?
C185 C115 C125 C135 -179.7(5) . . . . ?
C115 C125 C135 C85 0.0 . . . . ?
C95 C85 C135 C125 0.0 . . . . ?
C5N C85 C135 C125 166.9(5) . . . . ?
C2S7 C6F N1S7 C1S7 167.0(15) . . . . ?
C1F C6F N1S7 C1S7 -1.2(9) . . . . ?
C2S7 C6F N1S7 C3S7 -16(3) . . . . ?
C1F C6F N1S7 C3S7 175(2) . . . . ?
C1F C6F N1S7 C2S7 -168.3(13) . . . . ?
O1S7 C2F C1S7 N1S7 -76(3) . . . . ?
C3F C2F C1S7 N1S7 168(2) . . . . ?
C1F C2F C1S7 N1S7 -55(3) . . . . ?
C3F C2F C1S7 O1S7 -116.5(17) . . . . ?
C1F C2F C1S7 O1S7 21.2(9) . . . . ?
O1S7 C2F C1S7 C1F -21.2(9) . . . . ?
C3F C2F C1S7 C1F -137.7(13) . . . . ?
C3S7 N1S7 C1S7 C2F -132(3) . . . . ?
C2S7 N1S7 C1S7 C2F 56(4) . . . . ?
C6F N1S7 C1S7 C2F 46(3) . . . . ?
C3S7 N1S7 C1S7 O1S7 176.5(16) . . . . ?
C2S7 N1S7 C1S7 O1S7 5(3) . . . . ?
C6F N1S7 C1S7 O1S7 -5.4(17) . . . . ?
C3S7 N1S7 C1S7 C1F -176.9(13) . . . . ?
C2S7 N1S7 C1S7 C1F 11.2(18) . . . . ?
C6F N1S7 C1S7 C1F 1.2(9) . . . . ?
O1S7 C1F C1S7 C2F 35.5(15) . . . . ?
C0F C1F C1S7 C2F 53.6(16) . . . . ?
C6F C1F C1S7 C2F -159.0(7) . . . . ?
O1S7 C1F C1S7 N1S7 -167(2) . . . . ?
C0F C1F C1S7 N1S7 -148.8(9) . . . . ?
C2F C1F C1S7 N1S7 157.6(15) . . . . ?
C6F C1F C1S7 N1S7 -1.4(10) . . . . ?
C0F C1F C1S7 O1S7 18(2) . . . . ?
C2F C1F C1S7 O1S7 -35.5(15) . . . . ?
C6F C1F C1S7 O1S7 165.5(16) . . . . ?
C0F C1F O1S7 C2F 118(2) . . . . ?
C6F C1F O1S7 C2F -87(2) . . . . ?
C1S7 C1F O1S7 C2F -70(2) . . . . ?
C0F C1F O1S7 C1S7 -172.0(9) . . . . ?
C2F C1F O1S7 C1S7 70(2) . . . . ?
C6F C1F O1S7 C1S7 -17.5(19) . . . . ?
C2F C1F O1S7 C0F -118(2) . . . . ?
C6F C1F O1S7 C0F 154.6(13) . . . . ?
C1S7 C1F O1S7 C0F 172.0(9) . . . . ?
C0F C1F O1S7 C3F 53.6(19) . . . . ?
C2F C1F O1S7 C3F -65(2) . . . . ?
C6F C1F O1S7 C3F -151.8(11) . . . . ?
C1S7 C1F O1S7 C3F -134(3) . . . . ?
C1S7 C2F O1S7 C1F 92(2) . . . . ?
C3F C2F O1S7 C1F -117(2) . . . . ?
C3F C2F O1S7 C1S7 150.9(9) . . . . ?
C1F C2F O1S7 C1S7 -92(2) . . . . ?
C1S7 C2F O1S7 C0F 162.5(17) . . . . ?
C3F C2F O1S7 C0F -46.6(17) . . . . ?
C1F C2F O1S7 C0F 70(2) . . . . ?
C1S7 C2F O1S7 C3F -150.9(9) . . . . ?
C1F C2F O1S7 C3F 117(2) . . . . ?
C2F C1S7 O1S7 C1F -130(2) . . . . ?
N1S7 C1S7 O1S7 C1F 16(2) . . . . ?
N1S7 C1S7 O1S7 C2F 146.1(19) . . . . ?
C1F C1S7 O1S7 C2F 130(2) . . . . ?
C2F C1S7 O1S7 C0F -146(3) . . . . ?
N1S7 C1S7 O1S7 C0F 0(4) . . . . ?
C1F C1S7 O1S7 C0F -16.0(18) . . . . ?
C2F C1S7 O1S7 C3F 20.1(6) . . . . ?
N1S7 C1S7 O1S7 C3F 166.3(14) . . . . ?
C1F C1S7 O1S7 C3F 150.0(18) . . . . ?
O1F C0F O1S7 C1F -36.3(16) . . . . ?
C5F C0F O1S7 C1F 158.0(10) . . . . ?
O1F C0F O1S7 C2F -151.1(12) . . . . ?
C1F C0F O1S7 C2F -115(2) . . . . ?
C5F C0F O1S7 C2F 43.2(17) . . . . ?
O1F C0F O1S7 C1S7 -16(3) . . . . ?
C1F C0F O1S7 C1S7 20(2) . . . . ?
C5F C0F O1S7 C1S7 178(3) . . . . ?
O1F C0F O1S7 C3F 178.0(5) . . . . ?
C1F C0F O1S7 C3F -145.8(15) . . . . ?
C5F C0F O1S7 C3F 12.2(6) . . . . ?
C4F C3F O1S7 C1F -49.6(19) . . . . ?
C2F C3F O1S7 C1F 112(2) . . . . ?
O1F1 C3F O1S7 C1F -65(2) . . . . ?
C4F C3F O1S7 C2F -161.2(8) . . . . ?
O1F1 C3F O1S7 C2F -177.1(10) . . . . ?
C4F C3F O1S7 C1S7 173.1(9) . . . . ?
C2F C3F O1S7 C1S7 -25.7(8) . . . . ?
O1F1 C3F O1S7 C1S7 157.2(10) . . . . ?
C4F C3F O1S7 C0F -12.2(6) . . . . ?
C2F C3F O1S7 C0F 149.0(13) . . . . ?
O1F1 C3F O1S7 C0F -28.0(8) . . . . ?
C1F C6F C2S7 N1S7 19(2) . . . . ?
C1S7 N1S7 C2S7 C6F -15.5(18) . . . . ?
C3S7 N1S7 C2S7 C6F 171.8(13) . . . . ?
C3F1 C2F1 C7F1 C9F1 -78.0(17) . . . . ?
C1F1 C2F1 C7F1 C9F1 100.2(15) . . . . ?
C3F1 C2F1 C7F1 C8F1 157.1(13) . . . . ?
C1F1 C2F1 C7F1 C8F1 -25(2) . . . . ?
C3I C4I C5I C0I 0.0 . . . . ?
C3I C4I C5I C6I 178.5(8) . . . . ?
C4I C5I C0I O1I 176.9(6) . . . . ?
C6I C5I C0I O1I -1.7(7) . . . . ?
C4I C5I C0I C1I 0.0 . . . . ?
C6I C5I C0I C1I -178.5(8) . . . . ?
O1I C0I C1I C2I -176.8(7) . . . . ?
C5I C0I C1I C2I 0.0 . . . . ?
C0I C1I C2I C3I 0.0 . . . . ?
C0I C1I C2I C7I 176.4(5) . . . . ?
C1I C2I C3I C4I 0.0 . . . . ?
C7I C2I C3I C4I -176.4(5) . . . . ?
C5I C4I C3I C2I 0.0 . . . . ?
C3I C2I C7I C8I 110.5(6) . . . . ?
C1I C2I C7I C8I -65.9(7) . . . . ?
C3I C2I C7I C9I -122.2(7) . . . . ?
C1I C2I C7I C9I 61.4(8) . . . . ?
C2SC N1SC C1SC O1SC 165(3) . . . . ?
C3SC N1SC C1SC O1SC 13(3) . . . . ?
C2SD N1SD C1SD O1SD 6(3) . . . . ?
C3SD N1SD C1SD O1SD -167.9(19) . . . . ?
C16A C17A C18A C13A 2(2) . . . . ?
C17A C18A C13A C141 -4(2) . . . . ?
C17A C18A C13A C101 -172.4(12) . . . . ?
C151 C141 C13A C18A 1.9(18) . . . . ?
C151 C141 C13A C101 170.5(8) . . . . ?
C91 C101 C13A C18A -38.1(17) . . . . ?
C2AA C101 C13A C18A 146.1(12) . . . . ?
C91 C101 C13A C141 154.4(11) . . . . ?
C2AA C101 C13A C141 -21.3(18) . . . . ?
C18A C17A C16A C151 2(2) . . . . ?
C18A C17A C16A N31 168.1(11) . . . . ?
C141 C151 C16A C17A -3.0(19) . . . . ?
C141 C151 C16A N31 -169.0(8) . . . . ?
C191 N31 C16A C17A 160.9(10) . . . . ?
C191 N31 C16A C151 -33.2(18) . . . . ?
C71 N21 C61A O11A -5.8(5) . . . . ?
C71 N21 C61A C31 -177.85(16) . . . . ?
C21 C31 C61A O11A 26.6(4) . . . . ?
C41 C31 C61A O11A -156.9(4) . . . . ?
C21 C31 C61A N21 -160.44(12) . . . . ?
C41 C31 C61A N21 16.05(17) . . . . ?
O2 C1S2 N1S2 C3S2 -165.9(17) . . . . ?
O2 C1S2 N1S2 C2S2 12.4(18) . . . . ?
O1SA C1SA N1SA C2SA 175.2(13) . . . . ?
O1SA C1SA N1SA C3SA -12.7(18) . . . . ?
C10L C11L C3 C2 123.2(2) . . . . ?
C12L C11L C3 C2 1.9(3) . . . . ?
C104 C11L C3 C2 122.7(3) . . . . ?
C12L C11L C3 C10L -121.4(4) . . . . ?
C104 C11L C3 C10L -0.5(4) . . . . ?
C2 C11L C3 C10L -123.2(2) . . . . ?
C10L C11L C3 C104 0.5(4) . . . . ?
C12L C11L C3 C104 -120.9(3) . . . . ?
C2 C11L C3 C104 -122.7(3) . . . . ?
C10L C11L C3 C12L 121.4(4) . . . . ?
C104 C11L C3 C12L 120.9(3) . . . . ?
C2 C11L C3 C12L -1.9(3) . . . . ?
C94 C104 C3 C11L 103.8(8) . . . . ?
C9L C104 C3 C11L 69.8(12) . . . . ?
C134 C104 C3 C11L -103.4(7) . . . . ?
C94 C104 C3 C2 28.0(11) . . . . ?
C9L C104 C3 C2 -6.0(14) . . . . ?
C11L C104 C3 C2 -75.8(8) . . . . ?
C134 C104 C3 C2 -179.1(4) . . . . ?
C94 C104 C3 C10L 115(7) . . . . ?
C9L C104 C3 C10L 81(7) . . . . ?
C11L C104 C3 C10L 11(7) . . . . ?
C134 C104 C3 C10L -92(7) . . . . ?
C94 C104 C3 C12L 50.1(9) . . . . ?
C9L C104 C3 C12L 16.2(13) . . . . ?
C11L C104 C3 C12L -53.6(6) . . . . ?
C134 C104 C3 C12L -157.0(3) . . . . ?
C2 C12L C3 C11L 175.2(9) . . . . ?
C7L C12L C3 C11L -111.2(8) . . . . ?
C74 C12L C3 C11L -116.8(8) . . . . ?
C7L C12L C3 C2 73.6(8) . . . . ?
C11L C12L C3 C2 -175.2(9) . . . . ?
C74 C12L C3 C2 68.0(8) . . . . ?
C2 C12L C3 C10L -125.1(6) . . . . ?
C7L C12L C3 C10L -51.4(6) . . . . ?
C11L C12L C3 C10L 59.7(7) . . . . ?
C74 C12L C3 C10L -57.0(5) . . . . ?
C2 C12L C3 C104 -122.5(9) . . . . ?
C7L C12L C3 C104 -48.9(8) . . . . ?
C11L C12L C3 C104 62.2(7) . . . . ?
C74 C12L C3 C104 -54.5(8) . . . . ?
C11L C12L C2 C7L 122.9(4) . . . . ?
C74 C12L C2 C7L 2.0(4) . . . . ?
C3 C12L C2 C7L 120.9(3) . . . . ?
C7L C12L C2 C3 -120.9(3) . . . . ?
C11L C12L C2 C3 2.0(4) . . . . ?
C74 C12L C2 C3 -118.9(3) . . . . ?
C7L C12L C2 C74 -2.0(4) . . . . ?
C11L C12L C2 C74 120.8(3) . . . . ?
C3 C12L C2 C74 118.9(3) . . . . ?
C7L C12L C2 C11L -122.9(4) . . . . ?
C74 C12L C2 C11L -120.8(3) . . . . ?
C3 C12L C2 C11L -2.0(4) . . . . ?
C11L C3 C2 C12L -4.3(8) . . . . ?
C10L C3 C2 C12L 63.9(7) . . . . ?
C104 C3 C2 C12L 66.9(11) . . . . ?
C11L C3 C2 C7L -68.1(7) . . . . ?
C10L C3 C2 C7L 0.0 . . . . ?
C104 C3 C2 C7L 3.0(7) . . . . ?
C12L C3 C2 C7L -63.9(7) . . . . ?
C11L C3 C2 C74 -78.4(9) . . . . ?
C10L C3 C2 C74 -10.3(6) . . . . ?
C104 C3 C2 C74 -7.3(11) . . . . ?
C12L C3 C2 C74 -74.2(8) . . . . ?
C10L C3 C2 C11L 68.1(7) . . . . ?
C104 C3 C2 C11L 71.1(8) . . . . ?
C12L C3 C2 C11L 4.3(8) . . . . ?
C84 C74 C2 C12L -104.4(9) . . . . ?
C8L C74 C2 C12L -66.1(11) . . . . ?
N24 C74 C2 C12L 94.1(8) . . . . ?
C84 C74 C2 C7L -116(2) . . . . ?
C8L C74 C2 C7L -78(2) . . . . ?
C12L C74 C2 C7L -12(2) . . . . ?
N24 C74 C2 C7L 82.1(19) . . . . ?
C84 C74 C2 C3 -17.8(10) . . . . ?
C8L C74 C2 C3 20.5(12) . . . . ?
C12L C74 C2 C3 86.6(8) . . . . ?
N24 C74 C2 C3 -179.3(4) . . . . ?
C84 C74 C2 C11L -44.9(9) . . . . ?
C8L C74 C2 C11L -6.6(11) . . . . ?
C12L C74 C2 C11L 59.5(7) . . . . ?
N24 C74 C2 C11L 153.6(4) . . . . ?
C3 C11L C2 C12L 175.5(8) . . . . ?
C10L C11L C2 C12L 109.5(8) . . . . ?
C104 C11L C2 C12L 110.9(8) . . . . ?
C3 C11L C2 C7L 122.3(5) . . . . ?
C10L C11L C2 C7L 56.3(6) . . . . ?
C12L C11L C2 C7L -53.2(7) . . . . ?
C104 C11L C2 C7L 57.7(5) . . . . ?
C10L C11L C2 C3 -65.9(7) . . . . ?
C12L C11L C2 C3 -175.5(8) . . . . ?
C104 C11L C2 C3 -64.6(7) . . . . ?
C3 C11L C2 C74 113.3(8) . . . . ?
C10L C11L C2 C74 47.3(8) . . . . ?
C12L C11L C2 C74 -62.2(7) . . . . ?
C104 C11L C2 C74 48.7(8) . . . . ?
C2 C12L C7L C8L 111.9(7) . . . . ?
C11L C12L C7L C8L 26.7(7) . . . . ?
C74 C12L C7L C8L 97(3) . . . . ?
C3 C12L C7L C8L 53.7(6) . . . . ?
C11L C12L C7L C2 -85.2(8) . . . . ?
C74 C12L C7L C2 -15(3) . . . . ?
C3 C12L C7L C2 -58.1(6) . . . . ?
C2 C12L C7L N24 -85.8(11) . . . . ?
C11L C12L C7L N24 -170.9(6) . . . . ?
C74 C12L C7L N24 -101(3) . . . . ?
C3 C12L C7L N24 -143.9(8) . . . . ?
C2 C12L C7L C84 76.7(9) . . . . ?
C11L C12L C7L C84 -8.5(9) . . . . ?
C74 C12L C7L C84 61(2) . . . . ?
C3 C12L C7L C84 18.6(8) . . . . ?
C3 C2 C7L C12L 80.8(8) . . . . ?
C74 C2 C7L C12L 167(2) . . . . ?
C11L C2 C7L C12L 55.8(7) . . . . ?
C12L C2 C7L C8L -80.8(8) . . . . ?
C3 C2 C7L C8L 0.0 . . . . ?
C74 C2 C7L C8L 87(2) . . . . ?
C11L C2 C7L C8L -25.0(4) . . . . ?
C12L C2 C7L N24 109.4(10) . . . . ?
C3 C2 C7L N24 -169.8(8) . . . . ?
C74 C2 C7L N24 -83(2) . . . . ?
C11L C2 C7L N24 165.2(7) . . . . ?
C12L C2 C7L C84 -115.3(9) . . . . ?
C3 C2 C7L C84 -34.5(3) . . . . ?
C74 C2 C7L C84 52.1(19) . . . . ?
C11L C2 C7L C84 -59.5(5) . . . . ?
C64 N24 C7L C12L -179.5(5) . . . . ?
C74 N24 C7L C12L 126(3) . . . . ?
C64 N24 C7L C8L -18.6(9) . . . . ?
C74 N24 C7L C8L -74(2) . . . . ?
C64 N24 C7L C2 151.0(4) . . . . ?
C74 N24 C7L C2 96(3) . . . . ?
C64 N24 C7L C84 17.2(9) . . . . ?
C74 N24 C7L C84 -38(2) . . . . ?
C8L C84 C7L C12L 85.6(7) . . . . ?
C74 C84 C7L C12L -113(3) . . . . ?
C94 C84 C7L C12L 9.0(8) . . . . ?
C9L C84 C7L C12L 34.9(7) . . . . ?
C74 C84 C7L C8L 161(3) . . . . ?
C94 C84 C7L C8L -76.6(5) . . . . ?
C9L C84 C7L C8L -50.7(3) . . . . ?
C8L C84 C7L C2 112.8(5) . . . . ?
C74 C84 C7L C2 -86(3) . . . . ?
C94 C84 C7L C2 36.2(6) . . . . ?
C9L C84 C7L C2 62.1(5) . . . . ?
C8L C84 C7L N24 -110.5(7) . . . . ?
C74 C84 C7L N24 51(2) . . . . ?
C94 C84 C7L N24 172.9(5) . . . . ?
C9L C84 C7L N24 -161.2(6) . . . . ?
C94 C84 C8L C74 121.3(3) . . . . ?
C7L C84 C8L C74 2.5(3) . . . . ?
C9L C84 C8L C74 123.3(3) . . . . ?
C74 C84 C8L C7L -2.5(3) . . . . ?
C94 C84 C8L C7L 118.8(3) . . . . ?
C9L C84 C8L C7L 120.75(9) . . . . ?
C74 C84 C8L C9L -123.3(3) . . . . ?
C94 C84 C8L C9L -1.9(3) . . . . ?
C7L C84 C8L C9L -120.75(9) . . . . ?
C74 C84 C8L C94 -121.3(3) . . . . ?
C7L C84 C8L C94 -118.8(3) . . . . ?
C9L C84 C8L C94 1.9(3) . . . . ?
C12L C74 C8L C84 -120.4(5) . . . . ?
N24 C74 C8L C84 104.5(7) . . . . ?
C2 C74 C8L C84 -97.3(8) . . . . ?
C84 C74 C8L C7L 165(2) . . . . ?
C12L C74 C8L C7L 44(2) . . . . ?
N24 C74 C8L C7L -91(2) . . . . ?
C2 C74 C8L C7L 67.5(19) . . . . ?
C84 C74 C8L C9L 76.4(7) . . . . ?
C12L C74 C8L C9L -44.0(9) . . . . ?
N24 C74 C8L C9L -179.1(4) . . . . ?
C2 C74 C8L C9L -20.9(12) . . . . ?
C84 C74 C8L C94 50.8(5) . . . . ?
C12L C74 C8L C94 -69.7(6) . . . . ?
N24 C74 C8L C94 155.3(4) . . . . ?
C2 C74 C8L C94 -46.5(9) . . . . ?
C12L C7L C8L C84 -110.5(7) . . . . ?
C2 C7L C8L C84 -82.6(6) . . . . ?
N24 C7L C8L C84 86.8(8) . . . . ?
C12L C7L C8L C74 -125(2) . . . . ?
C2 C7L C8L C74 -97(2) . . . . ?
N24 C7L C8L C74 72(2) . . . . ?
C84 C7L C8L C74 -15(2) . . . . ?
C12L C7L C8L C9L -27.9(4) . . . . ?
C2 C7L C8L C9L 0.0 . . . . ?
N24 C7L C8L C9L 169.4(8) . . . . ?
C84 C7L C8L C9L 82.6(6) . . . . ?
C12L C7L C8L C94 -56.3(5) . . . . ?
C2 C7L C8L C94 -28.3(3) . . . . ?
N24 C7L C8L C94 141.1(7) . . . . ?
C84 C7L C8L C94 54.2(4) . . . . ?
C9L C94 C8L C84 -175.8(7) . . . . ?
C104 C94 C8L C84 124.2(6) . . . . ?
C10L C94 C8L C84 124.9(6) . . . . ?
C9L C94 C8L C74 126.1(7) . . . . ?
C104 C94 C8L C74 66.1(6) . . . . ?
C84 C94 C8L C74 -58.1(6) . . . . ?
C10L C94 C8L C74 66.8(6) . . . . ?
C9L C94 C8L C7L 116.8(5) . . . . ?
C104 C94 C8L C7L 56.9(5) . . . . ?
C84 C94 C8L C7L -67.4(6) . . . . ?
C10L C94 C8L C7L 57.5(5) . . . . ?
C104 C94 C8L C9L -60.0(6) . . . . ?
C84 C94 C8L C9L 175.8(7) . . . . ?
C10L C94 C8L C9L -59.3(5) . . . . ?
C84 C94 C9L C104 -124.1(3) . . . . ?
C10L C94 C9L C104 -1.6(4) . . . . ?
C8L C94 C9L C104 -122.0(3) . . . . ?
C104 C94 C9L C8L 122.0(3) . . . . ?
C84 C94 C9L C8L -2.1(3) . . . . ?
C10L C94 C9L C8L 120.45(13) . . . . ?
C104 C94 C9L C10L 1.6(4) . . . . ?
C84 C94 C9L C10L -122.6(3) . . . . ?
C8L C94 C9L C10L -120.45(14) . . . . ?
C104 C94 C9L C84 124.1(3) . . . . ?
C10L C94 C9L C84 122.6(3) . . . . ?
C8L C94 C9L C84 2.1(3) . . . . ?
C11L C104 C9L C94 113.9(6) . . . . ?
C3 C104 C9L C94 88.3(10) . . . . ?
C134 C104 C9L C94 -98.9(7) . . . . ?
C94 C104 C9L C8L -82.2(8) . . . . ?
C11L C104 C9L C8L 31.7(10) . . . . ?
C3 C104 C9L C8L 6.1(14) . . . . ?
C134 C104 C9L C8L 178.9(3) . . . . ?
C94 C104 C9L C10L -149(8) . . . . ?
C11L C104 C9L C10L -35(8) . . . . ?
C3 C104 C9L C10L -61(8) . . . . ?
C134 C104 C9L C10L 112(9) . . . . ?
C94 C104 C9L C84 -50.5(5) . . . . ?
C11L C104 C9L C84 63.5(8) . . . . ?
C3 C104 C9L C84 37.8(12) . . . . ?
C134 C104 C9L C84 -149.4(4) . . . . ?
C84 C8L C9L C94 3.7(6) . . . . ?
C74 C8L C9L C94 -64.4(9) . . . . ?
C7L C8L C9L C94 -75.4(6) . . . . ?
C84 C8L C9L C104 75.9(9) . . . . ?
C74 C8L C9L C104 7.9(12) . . . . ?
C7L C8L C9L C104 -3.2(8) . . . . ?
C94 C8L C9L C104 72.3(8) . . . . ?
C84 C8L C9L C10L 79.1(5) . . . . ?
C74 C8L C9L C10L 11.0(6) . . . . ?
C7L C8L C9L C10L 0.0 . . . . ?
C94 C8L C9L C10L 75.4(6) . . . . ?
C74 C8L C9L C84 -68.0(7) . . . . ?
C7L C8L C9L C84 -79.1(5) . . . . ?
C94 C8L C9L C84 -3.7(6) . . . . ?
C8L C84 C9L C94 -175.8(6) . . . . ?
C74 C84 C9L C94 -117.9(6) . . . . ?
C7L C84 C9L C94 -122.1(6) . . . . ?
C8L C84 C9L C104 -118.1(7) . . . . ?
C74 C84 C9L C104 -60.2(8) . . . . ?
C94 C84 C9L C104 57.7(6) . . . . ?
C7L C84 C9L C104 -64.4(7) . . . . ?
C74 C84 C9L C8L 57.9(6) . . . . ?
C94 C84 C9L C8L 175.8(6) . . . . ?
C7L C84 C9L C8L 53.7(4) . . . . ?
C8L C84 C9L C10L -115.0(4) . . . . ?
C74 C84 C9L C10L -57.1(5) . . . . ?
C94 C84 C9L C10L 60.8(6) . . . . ?
C7L C84 C9L C10L -61.3(5) . . . . ?
C3 C11L C10L C9L -117.7(6) . . . . ?
C12L C11L C10L C9L -30.2(7) . . . . ?
C104 C11L C10L C9L -101(11) . . . . ?
C2 C11L C10L C9L -57.2(6) . . . . ?
C12L C11L C10L C3 87.5(8) . . . . ?
C104 C11L C10L C3 17(11) . . . . ?
C2 C11L C10L C3 60.6(6) . . . . ?
C3 C11L C10L C94 -85.7(8) . . . . ?
C12L C11L C10L C94 1.9(9) . . . . ?
C104 C11L C10L C94 -69(11) . . . . ?
C2 C11L C10L C94 -25.1(9) . . . . ?
C3 C11L C10L C134 89.0(11) . . . . ?
C12L C11L C10L C134 176.5(6) . . . . ?
C104 C11L C10L C134 106(11) . . . . ?
C2 C11L C10L C134 149.5(8) . . . . ?
C94 C9L C10L C11L 111.9(7) . . . . ?
C104 C9L C10L C11L 142(9) . . . . ?
C8L C9L C10L C11L 27.7(4) . . . . ?
C84 C9L C10L C11L 60.0(5) . . . . ?
C94 C9L C10L C3 84.2(6) . . . . ?
C104 C9L C10L C3 115(9) . . . . ?
C8L C9L C10L C3 0.0 . . . . ?
C84 C9L C10L C3 32.3(3) . . . . ?
C104 C9L C10L C94 30(8) . . . . ?
C8L C9L C10L C94 -84.2(6) . . . . ?
C84 C9L C10L C94 -51.9(5) . . . . ?
C94 C9L C10L C134 -93.9(9) . . . . ?
C104 C9L C10L C134 -64(8) . . . . ?
C8L C9L C10L C134 -178.1(9) . . . . ?
C84 C9L C10L C134 -145.8(8) . . . . ?
C2 C3 C10L C11L -74.1(7) . . . . ?
C104 C3 C10L C11L -169(7) . . . . ?
C12L C3 C10L C11L -52.7(6) . . . . ?
C11L C3 C10L C9L 74.1(7) . . . . ?
C2 C3 C10L C9L 0.0 . . . . ?
C104 C3 C10L C9L -95(7) . . . . ?
C12L C3 C10L C9L 21.5(3) . . . . ?
C11L C3 C10L C94 107.2(8) . . . . ?
C2 C3 C10L C94 33.1(3) . . . . ?
C104 C3 C10L C94 -61(7) . . . . ?
C12L C3 C10L C94 54.5(5) . . . . ?
C11L C3 C10L C134 -107.8(10) . . . . ?
C2 C3 C10L C134 178.1(9) . . . . ?
C104 C3 C10L C134 84(7) . . . . ?
C12L C3 C10L C134 -160.4(8) . . . . ?
C9L C94 C10L C11L -81.4(8) . . . . ?
C104 C94 C10L C11L 136(11) . . . . ?
C84 C94 C10L C11L -0.7(9) . . . . ?
C8L C94 C10L C11L -29.8(8) . . . . ?
C104 C94 C10L C9L -143(11) . . . . ?
C84 C94 C10L C9L 80.7(6) . . . . ?
C8L C94 C10L C9L 51.6(4) . . . . ?
C9L C94 C10L C3 -110.8(5) . . . . ?
C104 C94 C10L C3 106(11) . . . . ?
C84 C94 C10L C3 -30.1(7) . . . . ?
C8L C94 C10L C3 -59.2(5) . . . . ?
C9L C94 C10L C134 103.6(8) . . . . ?
C104 C94 C10L C134 -39(10) . . . . ?
C84 C94 C10L C134 -175.6(6) . . . . ?
C8L C94 C10L C134 155.2(7) . . . . ?
C144 C134 C10L C11L 154.0(6) . . . . ?
C184 C134 C10L C11L -23.0(10) . . . . ?
C104 C134 C10L C11L -141(10) . . . . ?
C144 C134 C10L C9L 3.5(8) . . . . ?
C184 C134 C10L C9L -173.5(4) . . . . ?
C104 C134 C10L C9L 68(9) . . . . ?
C144 C134 C10L C3 -174.6(4) . . . . ?
C184 C134 C10L C3 8.4(8) . . . . ?
C104 C134 C10L C3 -110(10) . . . . ?
C144 C134 C10L C94 -31.4(9) . . . . ?
C184 C134 C10L C94 151.6(5) . . . . ?
C104 C134 C10L C94 33(9) . . . . ?
