#------------------------------------------------------------------------------
#$Date: 2022-11-15 02:10:49 +0200 (Tue, 15 Nov 2022) $
#$Revision: 279275 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711771.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_7711771
loop_
_publ_author_name
'Luz, Christian'
'Glok, Eduard'
'Horrer, Günther'
'Radius, Udo'
_publ_section_title
;
 N Heterocyclic Carbene and Cyclic (Alkyl)(amino)carbene Complexes of
 Molybdenum(IV) and Tungsten(IV)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03409C
_journal_year                    2022
_chemical_formula_moiety         '3(C34 H46 Cl4 N4 W), C7 H8'
_chemical_formula_sum            'C109 H146 Cl12 N12 W3'
_chemical_formula_weight         2601.30
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-20 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                114.5430(10)
_cell_angle_beta                 105.9470(10)
_cell_angle_gamma                94.4780(10)
_cell_formula_units_Z            4
_cell_length_a                   20.55250(10)
_cell_length_b                   25.8044(2)
_cell_length_c                   25.9330(2)
_cell_measurement_reflns_used    115542
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.3960
_cell_measurement_theta_min      2.0850
_cell_volume                     11735.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            243807
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         77.706
_diffrn_reflns_theta_min         2.046
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.206
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             5240
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.056
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2465
_refine_ls_number_reflns         49142
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0337P)²+33.9894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43799
_reflns_number_total             49142
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03409c2.cif
_cod_data_source_block           compound_25
_cod_original_cell_volume        11735.30(17)
_cod_database_code               7711771
_shelx_shelxl_version_number     2018/3
_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   0.320
_shelx_estimated_absorpt_t_max   0.415
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
W001 W 0.67944(2) 0.70377(2) 0.63025(2) 0.02071(4) Uani 1 1 d . . . . .
N1 N 0.6643(2) 0.05638(16) -0.01873(16) 0.0379(8) Uani 1 1 d . . . . .
N2 N 0.8677(2) 0.95291(15) 1.03456(15) 0.0345(7) Uani 1 1 d . . . . .
W002 W 0.53055(2) -0.59206(2) -0.18876(2) 0.02100(4) Uani 1 1 d . . . . .
W003 W 0.87213(2) 1.12331(2) 0.91321(2) 0.02285(4) Uani 1 1 d . . . . .
W004 W 1.00800(2) 0.41458(2) 0.77788(2) 0.02223(4) Uani 1 1 d . . . . .
W005 W 0.65653(2) -0.11987(2) 0.09634(2) 0.02251(4) Uani 1 1 d . . . . .
W006 W 0.78664(2) 0.31017(2) 0.35360(2) 0.02295(4) Uani 1 1 d . . . . .
Cl07 Cl 0.62898(4) -0.62093(4) -0.21263(4) 0.02731(16) Uani 1 1 d . . . . .
Cl08 Cl 0.68134(5) 0.71342(4) 0.54420(4) 0.02769(17) Uani 1 1 d . . . . .
Cl09 Cl 0.66625(4) 0.30394(4) 0.33181(4) 0.02784(17) Uani 1 1 d . . . . .
Cl0A Cl 0.79493(4) 0.69256(4) 0.64939(4) 0.02795(17) Uani 1 1 d . . . . .
Cl0B Cl 0.78471(5) 0.34294(4) 0.28200(4) 0.03022(18) Uani 1 1 d . . . . .
Cl0C Cl 1.05289(5) 0.50814(4) 0.79445(4) 0.02843(17) Uani 1 1 d . . . . .
Cl0D Cl 0.66849(5) 0.67226(4) 0.70029(4) 0.02822(17) Uani 1 1 d . . . . .
Cl0E Cl 0.79470(5) 0.29994(4) 0.44085(4) 0.03224(19) Uani 1 1 d . . . . .
Cl0F Cl 0.90897(5) 0.44417(4) 0.79833(4) 0.03133(18) Uani 1 1 d . . . . .
Cl0G Cl 1.10744(4) 0.38536(4) 0.75643(4) 0.03096(18) Uani 1 1 d . . . . .
Cl0H Cl 0.49245(5) -0.68517(4) -0.20010(4) 0.03183(19) Uani 1 1 d . . . . .
Cl0I Cl 0.56504(4) 0.71700(4) 0.61167(4) 0.02970(17) Uani 1 1 d . . . . .
Cl0J Cl 0.99400(5) 1.14494(4) 0.94425(4) 0.03080(18) Uani 1 1 d . . . . .
Cl0K Cl 0.97619(5) 0.32684(4) 0.78132(4) 0.03212(19) Uani 1 1 d . . . . .
Cl0L Cl 0.65278(5) -0.18908(4) 0.00201(4) 0.03225(19) Uani 1 1 d . . . . .
Cl0M Cl 0.87606(5) 1.19330(4) 1.00751(4) 0.03078(18) Uani 1 1 d . . . . .
Cl0N Cl 0.77880(5) -0.10002(4) 0.13147(4) 0.03329(19) Uani 1 1 d . . . . .
Cl0O Cl 0.53469(5) -0.13974(4) 0.06361(4) 0.03099(18) Uani 1 1 d . . . . .
Cl0P Cl 0.58112(5) -0.49544(4) -0.15791(4) 0.03316(19) Uani 1 1 d . . . . .
Cl0Q Cl 0.75009(5) 1.10137(4) 0.88073(4) 0.03325(19) Uani 1 1 d . . . . .
Cl0R Cl 0.90615(5) 0.31375(4) 0.37392(4) 0.03375(19) Uani 1 1 d . . . . .
Cl0S Cl 0.66081(5) -0.03582(4) 0.18207(4) 0.03256(19) Uani 1 1 d . . . . .
Cl0T Cl 0.86809(5) 1.03898(4) 0.82766(4) 0.03219(19) Uani 1 1 d . . . . .
Cl0U Cl 0.43286(5) -0.56464(5) -0.16413(4) 0.0405(2) Uani 1 1 d . . . . .
N00V N 0.64146(16) 0.60981(12) 0.56536(13) 0.0228(6) Uani 1 1 d . . . . .
N00W N 0.58571(16) -0.56839(13) -0.09290(13) 0.0250(6) Uani 1 1 d . . . . .
N00X N 0.65112(16) -0.23954(13) 0.11109(13) 0.0238(6) Uani 1 1 d . . . . .
N00Y N 0.88745(16) 1.24317(13) 0.89954(13) 0.0238(6) Uani 1 1 d . . . . .
N00Z N 0.80836(16) 0.40443(13) 0.41573(13) 0.0256(6) Uani 1 1 d . . . . .
N010 N 0.94174(15) 0.41308(13) 0.64736(13) 0.0240(6) Uani 1 1 d . . . . .
N011 N 0.87279(17) 1.06350(13) 0.95423(13) 0.0260(6) Uani 1 1 d . . . . .
N012 N 0.65864(16) -0.05910(13) 0.05610(14) 0.0253(6) Uani 1 1 d . . . . .
N013 N 1.06473(16) 0.44815(13) 0.87544(14) 0.0271(6) Uani 1 1 d . . . . .
N014 N 0.87534(15) 1.17066(12) 0.81467(13) 0.0220(6) Uani 1 1 d . . . . .
N015 N 0.84552(17) 0.58473(14) 0.52408(14) 0.0311(7) Uani 1 1 d . . . . .
N016 N 0.74060(16) 0.16935(13) 0.30216(14) 0.0270(6) Uani 1 1 d . . . . .
N017 N 0.47515(16) -0.57343(13) -0.30913(14) 0.0257(6) Uani 1 1 d . . . . .
N018 N 0.43376(15) -0.66221(13) -0.33207(13) 0.0240(6) Uani 1 1 d . . . . .
N019 N 0.91064(15) 0.32792(13) 0.63884(13) 0.0225(6) Uani 1 1 d . . . . .
N01A N 0.74091(16) 0.18843(14) 0.22952(14) 0.0281(6) Uani 1 1 d . . . . .
N01B N 0.74083(16) 0.84356(13) 0.68554(14) 0.0270(6) Uani 1 1 d . . . . .
N01C N 0.74313(16) 0.82284(13) 0.75764(14) 0.0274(6) Uani 1 1 d . . . . .
N01D N 0.57518(18) 0.43210(14) 0.44148(14) 0.0322(7) Uani 1 1 d . . . . .
N01E N 0.71947(17) -0.50381(16) 0.08500(15) 0.0355(8) Uani 1 1 d . . . . .
N01F N 1.18653(18) 0.51863(16) 1.05779(15) 0.0360(8) Uani 1 1 d . . . . .
N01G N 0.64586(16) -0.16964(13) 0.19109(13) 0.0243(6) Uani 1 1 d . . . . .
C01I C 0.8853(2) 1.28212(15) 0.95817(16) 0.0262(7) Uani 1 1 d . . . . .
C01K C 0.9479(2) 1.31426(16) 1.00514(17) 0.0288(8) Uani 1 1 d . . . . .
C01L C 0.85560(18) 1.11470(15) 0.76107(15) 0.0223(7) Uani 1 1 d . . . . .
C01M C 0.6518(2) -0.11486(16) 0.24265(16) 0.0260(7) Uani 1 1 d . . . . .
C01N C 0.88986(19) 1.22102(16) 0.80900(16) 0.0267(7) Uani 1 1 d . . . . .
H01N H 0.893530 1.222896 0.774064 0.032 Uiso 1 1 calc R U . . .
C01O C 0.76672(19) 1.03957(16) 0.67451(16) 0.0282(7) Uani 1 1 d . . . . .
H01O H 0.719160 1.021665 0.651859 0.034 Uiso 1 1 calc R U . . .
C01P C 0.89604(18) 0.27514(15) 0.64458(15) 0.0236(7) Uani 1 1 d . . . . .
C01Q C 0.8781(2) 0.32556(17) 0.58319(17) 0.0293(8) Uani 1 1 d . . . . .
H01Q H 0.848214 0.292523 0.547919 0.035 Uiso 1 1 calc R U . . .
C01R C 0.7331(2) 0.79857(15) 0.79710(16) 0.0276(7) Uani 1 1 d . . . . .
C01S C 0.6570(2) -0.27750(15) 0.05382(16) 0.0248(7) Uani 1 1 d . . . . .
C01T C 0.94434(19) 0.51775(16) 0.68242(17) 0.0268(7) Uani 1 1 d . . . . .
C01U C 0.5955(2) -0.31129(16) 0.00571(17) 0.0297(8) Uani 1 1 d . . . . .
C01V C 0.5915(2) -0.09768(16) 0.25137(17) 0.0269(7) Uani 1 1 d . . . . .
C01W C 0.8192(2) 1.32709(17) 1.02049(17) 0.0319(8) Uani 1 1 d . . . . .
H01W H 0.776068 1.332100 1.026367 0.038 Uiso 1 1 calc R U . . .
C01X C 0.8973(2) 0.37921(17) 0.58904(17) 0.0299(8) Uani 1 1 d . . . . .
H01X H 0.882887 0.391548 0.558706 0.036 Uiso 1 1 calc R U . . .
C01Y C 0.94128(19) 0.23724(16) 0.63683(17) 0.0282(8) Uani 1 1 d . . . . .
C01Z C 0.65399(19) 0.51015(15) 0.53474(16) 0.0261(7) Uani 1 1 d . . . . .
H01Z H 0.679324 0.483803 0.543460 0.031 Uiso 1 1 calc R U . . .
C020 C 0.7231(2) -0.28122(16) 0.04972(17) 0.0283(7) Uani 1 1 d . . . . .
C021 C 0.7334(2) 0.84560(16) 0.62899(17) 0.0282(7) Uani 1 1 d . . . . .
C022 C 1.1465(2) 0.49542(17) 0.99906(17) 0.0289(8) Uani 1 1 d . . . . .
C023 C 1.03924(19) 0.47664(17) 0.65130(17) 0.0282(7) Uani 1 1 d . . . . .
C024 C 0.97665(18) 0.47145(16) 0.66241(16) 0.0246(7) Uani 1 1 d . . . . .
C025 C 0.7263(2) -0.32016(17) -0.00614(19) 0.0354(9) Uani 1 1 d . . . . .
H025 H 0.770257 -0.324054 -0.010707 0.043 Uiso 1 1 calc R U . . .
C026 C 0.95034(17) 0.38270(15) 0.68042(15) 0.0208(6) Uani 1 1 d . . . . .
C027 C 0.47534(17) -0.61106(15) -0.28420(16) 0.0227(7) Uani 1 1 d . . . . .
C028 C 0.59634(19) 0.48883(15) 0.48131(16) 0.0258(7) Uani 1 1 d . . . . .
C029 C 0.5616(2) 0.53190(16) 0.47304(17) 0.0285(8) Uani 1 1 d . . . . .
H029 H 0.521596 0.520645 0.438583 0.034 Uiso 1 1 calc R U . . .
C02A C 0.87453(18) 1.18339(15) 0.87149(15) 0.0222(7) Uani 1 1 d . . . . .
C02B C 0.65348(18) -0.18071(15) 0.13671(16) 0.0235(7) Uani 1 1 d . . . . .
C02C C 0.83236(19) 0.26209(16) 0.65166(16) 0.0265(7) Uani 1 1 d . . . . .
C02D C 0.86616(19) 0.43335(16) 0.46508(16) 0.0279(7) Uani 1 1 d . . . . .
H02D H 0.898950 0.411630 0.473981 0.034 Uiso 1 1 calc R U . . .
C02E C 1.1541(2) 0.44386(17) 0.95515(17) 0.0311(8) Uani 1 1 d . . . . .
H02E H 1.187774 0.423839 0.966511 0.037 Uiso 1 1 calc R U . . .
C02F C 0.7183(2) -0.08439(17) 0.28367(18) 0.0294(8) Uani 1 1 d . . . . .
C02G C 0.8198(2) 0.97615(16) 0.95274(17) 0.0313(8) Uani 1 1 d . . . . .
H02G H 0.783933 0.941802 0.932048 0.038 Uiso 1 1 calc R U . . .
C02H C 0.45220(18) -0.75908(16) -0.34649(15) 0.0249(7) Uani 1 1 d . . . . .
C02I C 0.8201(2) 1.28763(16) 0.96414(16) 0.0278(7) Uani 1 1 d . . . . .
C02J C 0.67664(19) -0.57842(16) -0.01875(16) 0.0277(7) Uani 1 1 d . . . . .
H02J H 0.708545 -0.600920 -0.010224 0.033 Uiso 1 1 calc R U . . .
C02K C 0.6667(2) -0.35288(18) -0.0545(2) 0.0407(10) Uani 1 1 d . . . . .
H02K H 0.670125 -0.378251 -0.092243 0.049 Uiso 1 1 calc R U . . .
C02L C 0.3589(2) -0.82970(16) -0.35625(17) 0.0296(8) Uani 1 1 d . . . . .
H02L H 0.341286 -0.867931 -0.362881 0.036 Uiso 1 1 calc R U . . .
C02M C 0.72253(18) 0.79770(14) 0.69616(15) 0.0225(7) Uani 1 1 d . . . . .
C02N C 0.78471(18) 1.09104(15) 0.72862(16) 0.0240(7) Uani 1 1 d . . . . .
C02O C 0.34302(19) -0.73187(16) -0.33617(15) 0.0253(7) Uani 1 1 d . . . . .
C02P C 0.90778(19) 1.09027(16) 0.74159(16) 0.0256(7) Uani 1 1 d . . . . .
C02Q C 0.72891(19) 1.11943(16) 0.75002(16) 0.0255(7) Uani 1 1 d . . . . .
H02Q H 0.749344 1.143985 0.794661 0.031 Uiso 1 1 calc R U . . .
C02R C 0.63214(19) -0.59775(16) -0.07701(16) 0.0267(7) Uani 1 1 d . . . . .
H02R H 0.634456 -0.633638 -0.107410 0.032 Uiso 1 1 calc R U . . .
C02S C 0.7545(2) 0.16711(16) 0.35930(18) 0.0296(8) Uani 1 1 d . . . . .
C02T C 0.6709(2) 0.85399(16) 0.59876(17) 0.0292(8) Uani 1 1 d . . . . .
C02U C 0.5098(2) -0.51224(16) -0.28232(17) 0.0280(8) Uani 1 1 d . . . . .
C02V C 0.7891(2) -0.24733(17) 0.10297(18) 0.0300(8) Uani 1 1 d . . . . .
H02V H 0.778593 -0.211443 0.131397 0.036 Uiso 1 1 calc R U . . .
C02W C 0.7875(2) 0.77952(16) 0.82449(16) 0.0296(8) Uani 1 1 d . . . . .
C02X C 0.7225(2) -0.03514(18) 0.33581(18) 0.0352(9) Uani 1 1 d . . . . .
H02X H 0.766839 -0.013087 0.364511 0.042 Uiso 1 1 calc R U . . .
C02Y C 0.6409(2) -0.26372(17) 0.14808(17) 0.0298(8) Uani 1 1 d . . . . .
H02Y H 0.637200 -0.303555 0.139670 0.036 Uiso 1 1 calc R U . . .
C02Z C 0.4252(2) -0.81481(16) -0.35609(16) 0.0278(7) Uani 1 1 d . . . . .
H02Z H 0.452860 -0.843188 -0.362667 0.033 Uiso 1 1 calc R U . . .
C030 C 1.0572(2) 0.49753(16) 0.91760(17) 0.0285(7) Uani 1 1 d . . . . .
H030 H 1.023655 0.516919 0.904728 0.034 Uiso 1 1 calc R U . . .
C031 C 0.5234(2) -0.74452(18) -0.35007(18) 0.0305(8) Uani 1 1 d . . . . .
H031 H 0.539767 -0.701066 -0.329013 0.037 Uiso 1 1 calc R U . . .
C032 C 0.41014(18) -0.71839(15) -0.33582(15) 0.0226(7) Uani 1 1 d . . . . .
C033 C 0.6236(2) -0.49689(18) 0.01095(18) 0.0347(9) Uani 1 1 d . . . . .
H033 H 0.618104 -0.462011 0.040562 0.042 Uiso 1 1 calc R U . . .
C034 C 0.4351(2) -0.60035(18) -0.36956(18) 0.0335(8) Uani 1 1 d . . . . .
H034 H 0.427400 -0.582665 -0.395709 0.040 Uiso 1 1 calc R U . . .
C035 C 1.0946(2) 0.52173(18) 0.97784(17) 0.0320(8) Uani 1 1 d . . . . .
H035 H 1.085685 0.556159 1.005359 0.038 Uiso 1 1 calc R U . . .
C036 C 0.4740(2) -0.46993(17) -0.25781(17) 0.0327(8) Uani 1 1 d . . . . .
C037 C 0.9204(2) 1.07524(16) 1.00717(17) 0.0299(8) Uani 1 1 d . . . . .
H037 H 0.955757 1.109817 1.026292 0.036 Uiso 1 1 calc R U . . .
C038 C 0.7512(2) 0.21341(17) 0.19063(17) 0.0313(8) Uani 1 1 d . . . . .
C039 C 1.0183(2) 1.30820(17) 0.99817(18) 0.0305(8) Uani 1 1 d . . . . .
H039 H 1.010863 1.273426 0.958894 0.037 Uiso 1 1 calc R U . . .
C03A C 0.8762(2) 0.51131(18) 0.69413(18) 0.0311(8) Uani 1 1 d . . . . .
H03A H 0.866001 0.472234 0.692977 0.037 Uiso 1 1 calc R U . . .
C03B C 0.7525(2) 1.25211(17) 0.91280(17) 0.0305(8) Uani 1 1 d . . . . .
H03B H 0.761306 1.213606 0.887609 0.037 Uiso 1 1 calc R U . . .
C03C C 0.9438(2) 1.35310(16) 1.06058(17) 0.0310(8) Uani 1 1 d . . . . .
H03C H 0.985238 1.375611 1.093489 0.037 Uiso 1 1 calc R U . . .
C03D C 0.8868(2) 1.03971(17) 0.68640(17) 0.0294(8) Uani 1 1 d . . . . .
H03D H 0.920976 1.022433 0.671187 0.035 Uiso 1 1 calc R U . . .
C03E C 0.67507(19) -0.52561(17) 0.02810(17) 0.0299(8) Uani 1 1 d . . . . .
C03F C 0.5820(2) -0.51876(17) -0.04764(17) 0.0310(8) Uani 1 1 d . . . . .
H03F H 0.548292 -0.498020 -0.057355 0.037 Uiso 1 1 calc R U . . .
C03G C 0.58571(19) 0.58955(16) 0.51464(16) 0.0256(7) Uani 1 1 d . . . . .
H03G H 0.561578 0.617080 0.507283 0.031 Uiso 1 1 calc R U . . .
C03H C 0.8977(2) 1.26628(16) 0.86151(17) 0.0282(8) Uani 1 1 d . . . . .
H03H H 0.908231 1.306454 0.871246 0.034 Uiso 1 1 calc R U . . .
C03I C 0.4092(2) -0.65586(18) -0.38450(17) 0.0321(8) Uani 1 1 d . . . . .
H03I H 0.379941 -0.685096 -0.423054 0.039 Uiso 1 1 calc R U . . .
C03J C 0.8807(2) 1.35909(17) 1.06803(18) 0.0345(9) Uani 1 1 d . . . . .
H03J H 0.879007 1.385405 1.106111 0.041 Uiso 1 1 calc R U . . .
C03K C 0.5751(2) -0.49967(18) -0.28585(19) 0.0344(9) Uani 1 1 d . . . . .
C03L C 0.9213(2) 1.04026(17) 1.03548(17) 0.0306(8) Uani 1 1 d . . . . .
H03L H 0.956388 1.051021 1.072977 0.037 Uiso 1 1 calc R U . . .
C03M C 0.8173(2) 1.01432(17) 0.65347(17) 0.0309(8) Uani 1 1 d . . . . .
H03M H 0.804198 0.979601 0.616461 0.037 Uiso 1 1 calc R U . . .
C03N C 0.67389(19) 0.56894(15) 0.57444(16) 0.0250(7) Uani 1 1 d . . . . .
H03N H 0.712570 0.581560 0.610225 0.030 Uiso 1 1 calc R U . . .
C03O C 0.51962(19) -0.12991(17) 0.20530(17) 0.0285(8) Uani 1 1 d . . . . .
H03O H 0.525375 -0.158718 0.167488 0.034 Uiso 1 1 calc R U . . .
C03P C 0.75735(18) 0.21538(15) 0.29080(16) 0.0240(7) Uani 1 1 d . . . . .
C03Q C 1.0691(2) 0.53143(18) 0.66047(19) 0.0337(8) Uani 1 1 d . . . . .
H03Q H 1.111110 0.536580 0.652776 0.040 Uiso 1 1 calc R U . . .
C03R C 0.2961(2) -0.68854(17) -0.32693(18) 0.0322(8) Uani 1 1 d . . . . .
H03R H 0.323303 -0.649930 -0.317443 0.039 Uiso 1 1 calc R U . . .
C03S C 0.8802(2) 0.49225(16) 0.50309(16) 0.0284(7) Uani 1 1 d . . . . .
H03S H 0.921321 0.509849 0.537392 0.034 Uiso 1 1 calc R U . . .
C03T C 0.8338(2) 0.52638(16) 0.49114(17) 0.0273(7) Uani 1 1 d . . . . .
C03U C 1.0385(2) 0.57872(19) 0.6807(2) 0.0377(9) Uani 1 1 d . . . . .
H03U H 1.059722 0.615842 0.686882 0.045 Uiso 1 1 calc R U . . .
C03V C 0.7114(2) -0.01292(16) 0.07972(17) 0.0295(8) Uani 1 1 d . . . . .
H03V H 0.747767 -0.006234 0.115099 0.035 Uiso 1 1 calc R U . . .
C03W C 0.8233(2) 1.01412(16) 0.92849(17) 0.0296(8) Uani 1 1 d . . . . .
H03W H 0.788765 1.005033 0.891220 0.036 Uiso 1 1 calc R U . . .
C03X C 0.6049(2) -0.4407(2) -0.2636(2) 0.0442(11) Uani 1 1 d . . . . .
H03X H 0.649019 -0.430205 -0.265842 0.053 Uiso 1 1 calc R U . . .
C03Y C 0.9209(2) 0.18395(17) 0.63524(19) 0.0340(9) Uani 1 1 d . . . . .
H03Y H 0.950717 0.157235 0.630329 0.041 Uiso 1 1 calc R U . . .
C03Z C 0.5246(2) -0.30820(19) 0.01192(19) 0.0358(9) Uani 1 1 d . . . . .
H03Z H 0.530321 -0.274985 0.051838 0.043 Uiso 1 1 calc R U . . .
C040 C 1.0661(2) 1.2981(2) 1.04844(19) 0.0388(9) Uani 1 1 d . . . . .
H04A H 1.107780 1.287983 1.038973 0.058 Uiso 1 1 calc R U . . .
H04B H 1.041639 1.266024 1.051733 0.058 Uiso 1 1 calc R U . . .
H04C H 1.079331 1.333728 1.086747 0.058 Uiso 1 1 calc R U . . .
C041 C 0.6021(2) -0.34920(17) -0.04880(18) 0.0351(9) Uani 1 1 d . . . . .
H041 H 0.561702 -0.372760 -0.082391 0.042 Uiso 1 1 calc R U . . .
C042 C 0.3184(2) -0.78857(17) -0.34669(16) 0.0282(7) Uani 1 1 d . . . . .
H042 H 0.272806 -0.799151 -0.347304 0.034 Uiso 1 1 calc R U . . .
C043 C 0.4788(2) -0.0877(2) 0.1902(2) 0.0363(9) Uani 1 1 d . . . . .
H04D H 0.434481 -0.109960 0.157965 0.054 Uiso 1 1 calc R U . . .
H04E H 0.505757 -0.065836 0.177010 0.054 Uiso 1 1 calc R U . . .
H04F H 0.470147 -0.060465 0.226159 0.054 Uiso 1 1 calc R U . . .
C044 C 0.6941(2) 0.22631(17) 0.15834(17) 0.0333(8) Uani 1 1 d . . . . .
C045 C 0.7775(2) 0.75935(18) 0.86482(17) 0.0355(9) Uani 1 1 d . . . . .
H045 H 0.813194 0.745384 0.883840 0.043 Uiso 1 1 calc R U . . .
C046 C 0.6620(2) 0.01840(17) 0.00459(18) 0.0318(8) Uani 1 1 d . . . . .
C047 C 0.7161(2) 0.02553(17) 0.05584(17) 0.0310(8) Uani 1 1 d . . . . .
H047 H 0.755631 0.056695 0.073880 0.037 Uiso 1 1 calc R U . . .
C048 C 1.0105(2) 0.25346(19) 0.6306(2) 0.0351(9) Uani 1 1 d . . . . .
H048 H 1.024096 0.297045 0.649955 0.042 Uiso 1 1 calc R U . . .
C049 C 0.7133(2) 0.11726(17) 0.24991(18) 0.0333(8) Uani 1 1 d . . . . .
H049 H 0.697594 0.080171 0.246904 0.040 Uiso 1 1 calc R U . . .
C04A C 0.6060(2) -0.02998(18) -0.01974(18) 0.0335(8) Uani 1 1 d . . . . .
H04G H 0.567649 -0.037055 -0.053986 0.040 Uiso 1 1 calc R U . . .
C04B C 0.4801(2) -0.16370(18) 0.22786(19) 0.0339(8) Uani 1 1 d . . . . .
H04H H 0.434098 -0.184419 0.197603 0.051 Uiso 1 1 calc R U . . .
H04I H 0.475041 -0.136392 0.265625 0.051 Uiso 1 1 calc R U . . .
H04J H 0.505823 -0.191943 0.234827 0.051 Uiso 1 1 calc R U . . .
C04C C 0.7834(2) -0.10278(19) 0.27190(19) 0.0348(9) Uani 1 1 d . . . . .
H04K H 0.771125 -0.126075 0.227321 0.042 Uiso 1 1 calc R U . . .
C04D C 0.6703(2) 0.79943(17) 0.80882(17) 0.0333(8) Uani 1 1 d . . . . .
C04E C 0.9771(2) 0.57184(18) 0.69180(19) 0.0330(8) Uani 1 1 d . . . . .
H04L H 0.956894 0.604585 0.706089 0.040 Uiso 1 1 calc R U . . .
C04F C 0.6232(2) 0.21918(18) 0.16478(18) 0.0352(9) Uani 1 1 d . . . . .
H04M H 0.628204 0.210788 0.199835 0.042 Uiso 1 1 calc R U . . .
C04G C 1.1132(2) 0.42200(17) 0.89564(17) 0.0304(8) Uani 1 1 d . . . . .
H04N H 1.119281 0.386618 0.867201 0.036 Uiso 1 1 calc R U . . .
C04H C 0.7741(2) 0.88158(17) 0.78376(19) 0.0370(9) Uani 1 1 d . . . . .
H04O H 0.792699 0.907602 0.825643 0.044 Uiso 1 1 calc R U . . .
C04I C 0.6656(2) 1.07572(18) 0.73733(19) 0.0329(8) Uani 1 1 d . . . . .
H04P H 0.635248 1.096314 0.758123 0.049 Uiso 1 1 calc R U . . .
H04Q H 0.680240 1.047518 0.751802 0.049 Uiso 1 1 calc R U . . .
H04R H 0.640352 1.055098 0.693851 0.049 Uiso 1 1 calc R U . . .
C04J C 0.8142(2) 0.20771(17) 0.64890(17) 0.0295(8) Uani 1 1 d . . . . .
H04S H 0.771167 0.196984 0.652720 0.035 Uiso 1 1 calc R U . . .
C04K C 0.7631(2) 0.43688(16) 0.40503(18) 0.0309(8) Uani 1 1 d . . . . .
H04T H 0.721999 0.417858 0.370903 0.037 Uiso 1 1 calc R U . . .
C04L C 0.7854(2) 0.30512(17) 0.66355(18) 0.0315(8) Uani 1 1 d . . . . .
H04U H 0.810165 0.342933 0.668980 0.038 Uiso 1 1 calc R U . . .
C04M C 0.5989(2) -0.04818(18) 0.30496(18) 0.0333(8) Uani 1 1 d . . . . .
H04V H 0.558827 -0.035514 0.312628 0.040 Uiso 1 1 calc R U . . .
C04N C 0.7726(2) 0.89466(17) 0.73845(18) 0.0353(9) Uani 1 1 d . . . . .
H04W H 0.789963 0.931663 0.742018 0.042 Uiso 1 1 calc R U . . .
C04O C 0.6372(2) -0.22054(17) 0.19726(17) 0.0294(8) Uani 1 1 d . . . . .
H04X H 0.630071 -0.223762 0.230566 0.035 Uiso 1 1 calc R U . . .
C04P C 0.8206(2) 0.16178(19) 0.3865(2) 0.0367(9) Uani 1 1 d . . . . .
C04Q C 0.8577(2) 0.16898(17) 0.64068(18) 0.0335(8) Uani 1 1 d . . . . .
H04Y H 0.844284 0.131969 0.638759 0.040 Uiso 1 1 calc R U . . .
C04R C 0.6296(2) 0.17288(18) 0.35301(19) 0.0325(8) Uani 1 1 d . . . . .
H04Z H 0.632034 0.183191 0.320317 0.039 Uiso 1 1 calc R U . . .
C04S C 0.6668(2) 0.85766(19) 0.54559(19) 0.0394(9) Uani 1 1 d . . . . .
H010 H 0.625111 0.862966 0.523177 0.047 Uiso 1 1 calc R U . . .
C04T C 0.8697(2) 0.98826(16) 1.00859(17) 0.0295(8) Uani 1 1 d . . . . .
C04U C 0.4025(2) -0.4848(2) -0.2553(2) 0.0393(9) Uani 1 1 d . . . . .
H011 H 0.393734 -0.526160 -0.262139 0.047 Uiso 1 1 calc R U . . .
C04V C 0.9099(2) 0.61773(18) 0.57430(18) 0.0357(9) Uani 1 1 d . . . . .
H012 H 0.907642 0.658855 0.594045 0.054 Uiso 1 1 calc R U . . .
H013 H 0.949005 0.614559 0.559214 0.054 Uiso 1 1 calc R U . . .
H014 H 0.916454 0.601929 0.603357 0.054 Uiso 1 1 calc R U . . .
C04W C 0.6076(2) -0.06674(18) 0.00658(18) 0.0319(8) Uani 1 1 d . . . . .
H015 H 0.570126 -0.099641 -0.011453 0.038 Uiso 1 1 calc R U . . .
C04X C 0.6639(2) -0.01760(18) 0.3468(2) 0.0392(9) Uani 1 1 d . . . . .
H016 H 0.668155 0.015583 0.383150 0.047 Uiso 1 1 calc R U . . .
C04Y C 0.8558(2) 0.78017(17) 0.81253(17) 0.0321(8) Uani 1 1 d . . . . .
H017 H 0.849670 0.787460 0.776680 0.038 Uiso 1 1 calc R U . . .
C04Z C 0.7729(2) 0.49564(17) 0.44036(18) 0.0306(8) Uani 1 1 d . . . . .
H018 H 0.738554 0.515871 0.430713 0.037 Uiso 1 1 calc R U . . .
C050 C 0.6136(2) -0.5469(2) -0.3109(2) 0.0405(10) Uani 1 1 d . . . . .
H050 H 0.591905 -0.582840 -0.310628 0.049 Uiso 1 1 calc R U . . .
C051 C 0.5768(2) -0.77005(19) -0.3198(2) 0.0383(9) Uani 1 1 d . . . . .
H05A H 0.622718 -0.755700 -0.319092 0.057 Uiso 1 1 calc R U . . .
H05B H 0.564301 -0.812754 -0.342353 0.057 Uiso 1 1 calc R U . . .
H05C H 0.577543 -0.758098 -0.278430 0.057 Uiso 1 1 calc R U . . .
C052 C 0.7300(2) 1.2815(2) 0.87231(19) 0.0378(9) Uani 1 1 d . . . . .
H05D H 0.684703 1.259221 0.841502 0.057 Uiso 1 1 calc R U . . .
H05E H 0.764257 1.282672 0.852764 0.057 Uiso 1 1 calc R U . . .
H05F H 0.726476 1.321370 0.896716 0.057 Uiso 1 1 calc R U . . .
C053 C 1.0739(2) 0.42587(18) 0.6303(2) 0.0352(9) Uani 1 1 d . . . . .
H053 H 1.055765 0.396172 0.641183 0.042 Uiso 1 1 calc R U . . .
C054 C 0.7163(3) 0.75948(19) 0.87735(19) 0.0401(10) Uani 1 1 d . . . . .
H054 H 0.710414 0.745601 0.904813 0.048 Uiso 1 1 calc R U . . .
C055 C 0.98413(19) 1.11545(18) 0.77784(17) 0.0300(8) Uani 1 1 d . . . . .
H055 H 0.988311 1.146069 0.818746 0.036 Uiso 1 1 calc R U . . .
C056 C 0.7977(2) 0.61706(17) 0.50475(19) 0.0352(9) Uani 1 1 d . . . . .
H05G H 0.815575 0.658968 0.531515 0.053 Uiso 1 1 calc R U . . .
H05H H 0.752229 0.604884 0.506328 0.053 Uiso 1 1 calc R U . . .
H05I H 0.793163 0.609103 0.463385 0.053 Uiso 1 1 calc R U . . .
C057 C 0.4767(2) -0.2974(2) -0.0373(2) 0.0461(11) Uani 1 1 d . . . . .
H05J H 0.432185 -0.293437 -0.030755 0.069 Uiso 1 1 calc R U . . .
H05K H 0.468888 -0.330344 -0.076738 0.069 Uiso 1 1 calc R U . . .
H05L H 0.498107 -0.261444 -0.036123 0.069 Uiso 1 1 calc R U . . .
C058 C 0.6115(2) 0.86048(17) 0.62297(18) 0.0318(8) Uani 1 1 d . . . . .
H058 H 0.615740 0.839479 0.648205 0.038 Uiso 1 1 calc R U . . .
C059 C 0.7076(2) 1.15993(19) 0.7220(2) 0.0351(9) Uani 1 1 d . . . . .
H05M H 0.670825 1.177322 0.735421 0.053 Uiso 1 1 calc R U . . .
H05N H 0.690430 1.137464 0.677977 0.053 Uiso 1 1 calc R U . . .
H05O H 0.747752 1.190940 0.734617 0.053 Uiso 1 1 calc R U . . .
C05A C 0.7911(2) 0.84272(18) 0.6105(2) 0.0394(10) Uani 1 1 d . . . . .
C05B C 0.7134(2) 0.12908(17) 0.20457(18) 0.0332(8) Uani 1 1 d . . . . .
H05P H 0.697589 0.101979 0.162996 0.040 Uiso 1 1 calc R U . . .
C05C C 0.8771(2) 0.72165(19) 0.79835(19) 0.0378(9) Uani 1 1 d . . . . .
H05Q H 0.917383 0.721529 0.785075 0.057 Uiso 1 1 calc R U . . .
H05R H 0.838454 0.690008 0.766298 0.057 Uiso 1 1 calc R U . . .
H05S H 0.889070 0.715890 0.834588 0.057 Uiso 1 1 calc R U . . .
C05D C 0.6085(2) 0.2231(2) 0.3984(2) 0.0419(10) Uani 1 1 d . . . . .
H05T H 0.563742 0.228403 0.377860 0.063 Uiso 1 1 calc R U . . .
H05U H 0.643771 0.259141 0.415782 0.063 Uiso 1 1 calc R U . . .
H05V H 0.604546 0.213805 0.430573 0.063 Uiso 1 1 calc R U . . .
C05E C 0.6088(2) 0.38891(17) 0.4541(2) 0.0366(9) Uani 1 1 d . . . . .
H05W H 0.585028 0.349741 0.421492 0.055 Uiso 1 1 calc R U . . .
H05X H 0.606467 0.391443 0.492258 0.055 Uiso 1 1 calc R U . . .
H05Y H 0.657414 0.396504 0.456883 0.055 Uiso 1 1 calc R U . . .
C05F C 0.5186(3) 0.41227(18) 0.38477(18) 0.0421(10) Uani 1 1 d . . . . .
H05Z H 0.514334 0.370639 0.359459 0.063 Uiso 1 1 calc R U . . .
H019 H 0.528251 0.434490 0.363881 0.063 Uiso 1 1 calc R U . . .
H01A H 0.475218 0.418343 0.392788 0.063 Uiso 1 1 calc R U . . .
C05G C 0.6635(2) 0.7796(2) 0.85021(19) 0.0397(9) Uani 1 1 d . . . . .
H01B H 0.622121 0.780057 0.859818 0.048 Uiso 1 1 calc R U . . .
C05H C 0.9153(3) 0.9694(2) 1.0943(2) 0.0420(10) Uani 1 1 d . . . . .
H01C H 0.904897 0.939677 1.106836 0.063 Uiso 1 1 calc R U . . .
H01D H 0.910401 1.007132 1.122678 0.063 Uiso 1 1 calc R U . . .
H01E H 0.962979 0.972613 1.093849 0.063 Uiso 1 1 calc R U . . .
C05I C 0.8476(2) -0.2277(2) 0.0847(2) 0.0450(11) Uani 1 1 d . . . . .
H01F H 0.885898 -0.199965 0.120854 0.068 Uiso 1 1 calc R U . . .
H01G H 0.830160 -0.208776 0.059365 0.068 Uiso 1 1 calc R U . . .
H01H H 0.864189 -0.261717 0.062024 0.068 Uiso 1 1 calc R U . . .
C05J C 0.8808(2) 0.55796(19) 0.7562(2) 0.0408(10) Uani 1 1 d . . . . .
H01I H 0.838075 0.549947 0.764062 0.061 Uiso 1 1 calc R U . . .
H01J H 0.886808 0.596475 0.757258 0.061 Uiso 1 1 calc R U . . .
H01K H 0.920489 0.557341 0.787085 0.061 Uiso 1 1 calc R U . . .
C05K C 0.5067(3) -0.41190(18) -0.2356(2) 0.0417(10) Uani 1 1 d . . . . .
H01L H 0.484260 -0.381709 -0.218129 0.050 Uiso 1 1 calc R U . . .
C05L C 1.0189(2) 1.1445(2) 0.7484(2) 0.0361(9) Uani 1 1 d . . . . .
H01M H 1.068841 1.158077 0.770957 0.054 Uiso 1 1 calc R U . . .
H01P H 0.998876 1.177787 0.748726 0.054 Uiso 1 1 calc R U . . .
H01R H 1.011400 1.116145 0.706740 0.054 Uiso 1 1 calc R U . . .
C05M C 0.6938(2) 1.2397(2) 0.9349(2) 0.0405(10) Uani 1 1 d . . . . .
H01S H 0.654350 1.211130 0.900411 0.061 Uiso 1 1 calc R U . . .
H01T H 0.679306 1.275966 0.954846 0.061 Uiso 1 1 calc R U . . .
H01U H 0.710338 1.223951 0.963408 0.061 Uiso 1 1 calc R U . . .
C05N C 0.7049(3) 0.24831(18) 0.11926(19) 0.0416(10) Uani 1 1 d . . . . .
H01V H 0.667492 0.257951 0.096566 0.050 Uiso 1 1 calc R U . . .
C05O C 0.7207(2) -0.4467(2) 0.1309(2) 0.0525(14) Uani 1 1 d . . . . .
H01Y H 0.760844 -0.435538 0.167195 0.079 Uiso 1 1 calc R U . . .
H020 H 0.678017 -0.448105 0.140690 0.079 Uiso 1 1 calc R U . . .
H021 H 0.724081 -0.417856 0.115801 0.079 Uiso 1 1 calc R U . . .
C05P C 0.6118(2) 0.8214(2) 0.7790(2) 0.0391(9) Uani 1 1 d . . . . .
H022 H 0.619332 0.820010 0.741976 0.047 Uiso 1 1 calc R U . . .
C05Q C 0.8167(2) 0.21988(19) 0.1853(2) 0.0393(9) Uani 1 1 d . . . . .
C05R C 0.5407(2) 0.8343(2) 0.5738(2) 0.0437(10) Uani 1 1 d . . . . .
H023 H 0.504652 0.835324 0.592119 0.066 Uiso 1 1 calc R U . . .
H024 H 0.538775 0.793799 0.546473 0.066 Uiso 1 1 calc R U . . .
H026 H 0.533009 0.857000 0.551194 0.066 Uiso 1 1 calc R U . . .
C05S C 0.8316(2) 0.1544(2) 0.4382(2) 0.0435(11) Uani 1 1 d . . . . .
H027 H 0.875894 0.150014 0.457401 0.052 Uiso 1 1 calc R U . . .
C05T C 0.2345(2) -0.7086(2) -0.3852(2) 0.0485(12) Uani 1 1 d . . . . .
H028 H 0.204931 -0.680060 -0.379346 0.073 Uiso 1 1 calc R U . . .
H02A H 0.207461 -0.746719 -0.395722 0.073 Uiso 1 1 calc R U . . .
H02B H 0.251650 -0.711736 -0.417904 0.073 Uiso 1 1 calc R U . . .
C05U C 1.2387(2) 0.4898(2) 1.0779(2) 0.0420(10) Uani 1 1 d . . . . .
H02C H 1.264193 0.513619 1.121049 0.063 Uiso 1 1 calc R U . . .
H02F H 1.271080 0.485005 1.055494 0.063 Uiso 1 1 calc R U . . .
H02H H 1.216080 0.451406 1.070704 0.063 Uiso 1 1 calc R U . . .
C05V C 1.0532(2) 1.3618(2) 0.9965(2) 0.0436(10) Uani 1 1 d . . . . .
H02I H 1.098717 1.357077 0.992631 0.065 Uiso 1 1 calc R U . . .
H02M H 1.058936 1.396793 1.033821 0.065 Uiso 1 1 calc R U . . .
H02N H 1.024224 1.365836 0.961998 0.065 Uiso 1 1 calc R U . . .
C05W C 1.0206(2) 1.0682(2) 0.7856(2) 0.0393(10) Uani 1 1 d . . . . .
H02O H 1.069664 1.085633 0.809963 0.059 Uiso 1 1 calc R U . . .
H02P H 1.016934 1.037563 0.745920 0.059 Uiso 1 1 calc R U . . .
H02S H 0.998636 1.051226 0.805764 0.059 Uiso 1 1 calc R U . . .
C05X C 0.7008(2) 0.16596(17) 0.38183(18) 0.0314(8) Uani 1 1 d . . . . .
C05Y C 0.4926(3) -0.3652(2) 0.0105(3) 0.0531(13) Uani 1 1 d . . . . .
H02T H 0.447799 -0.362249 0.016591 0.080 Uiso 1 1 calc R U . . .
H02U H 0.523914 -0.371217 0.042542 0.080 Uiso 1 1 calc R U . . .
H02W H 0.485831 -0.398149 -0.028676 0.080 Uiso 1 1 calc R U . . .
C05Z C 0.7709(2) 0.31639(19) 0.7219(2) 0.0388(9) Uani 1 1 d . . . . .
H032 H 0.742505 0.345695 0.729960 0.058 Uiso 1 1 calc R U . . .
H036 H 0.814874 0.330693 0.755440 0.058 Uiso 1 1 calc R U . . .
H038 H 0.745999 0.279963 0.717398 0.058 Uiso 1 1 calc R U . . .
C060 C 0.5717(3) -0.3975(2) -0.2385(2) 0.0491(12) Uani 1 1 d . . . . .
H060 H 0.593230 -0.357728 -0.223153 0.059 Uiso 1 1 calc R U . . .
C061 C 0.2713(2) -0.6806(2) -0.2738(2) 0.0412(10) Uani 1 1 d . . . . .
H06A H 0.243103 -0.651083 -0.267617 0.062 Uiso 1 1 calc R U . . .
H06B H 0.311664 -0.667799 -0.237187 0.062 Uiso 1 1 calc R U . . .
H06C H 0.243517 -0.717768 -0.282581 0.062 Uiso 1 1 calc R U . . .
C062 C 0.7178(2) 0.2834(2) 0.6096(2) 0.0459(11) Uani 1 1 d . . . . .
H06D H 0.688250 0.311666 0.618335 0.069 Uiso 1 1 calc R U . . .
H06E H 0.693489 0.245550 0.602437 0.069 Uiso 1 1 calc R U . . .
H06F H 0.728670 0.279154 0.573761 0.069 Uiso 1 1 calc R U . . .
C063 C 0.8245(3) 0.2419(2) 0.1456(2) 0.0474(11) Uani 1 1 d . . . . .
H063 H 0.868243 0.247179 0.140680 0.057 Uiso 1 1 calc R U . . .
C064 C 0.8776(2) 0.2034(2) 0.2194(2) 0.0432(10) Uani 1 1 d . . . . .
H064 H 0.870985 0.208730 0.257971 0.052 Uiso 1 1 calc R U . . .
C065 C 0.5758(2) 0.1151(2) 0.3236(2) 0.0429(10) Uani 1 1 d . . . . .
H06G H 0.589482 0.084917 0.292929 0.064 Uiso 1 1 calc R U . . .
H06H H 0.530280 0.120502 0.304588 0.064 Uiso 1 1 calc R U . . .
H06I H 0.573331 0.103196 0.354356 0.064 Uiso 1 1 calc R U . . .
C066 C 0.8183(3) 0.89694(18) 1.0027(2) 0.0442(11) Uani 1 1 d . . . . .
H06J H 0.827541 0.875316 1.026392 0.066 Uiso 1 1 calc R U . . .
H06K H 0.823103 0.874339 0.963400 0.066 Uiso 1 1 calc R U . . .
H06L H 0.771064 0.903456 0.996993 0.066 Uiso 1 1 calc R U . . .
C067 C 0.7696(2) -0.5361(2) 0.10121(19) 0.0396(10) Uani 1 1 d . . . . .
H06M H 0.799018 -0.513029 0.143541 0.059 Uiso 1 1 calc R U . . .
H06N H 0.798615 -0.543619 0.075627 0.059 Uiso 1 1 calc R U . . .
H06O H 0.745095 -0.573252 0.095386 0.059 Uiso 1 1 calc R U . . .
C069 C 1.0551(3) 0.3968(2) 0.5614(2) 0.0509(12) Uani 1 1 d . . . . .
H06P H 1.079527 0.365094 0.549051 0.076 Uiso 1 1 calc R U . . .
H06Q H 1.068882 0.425870 0.549047 0.076 Uiso 1 1 calc R U . . .
H06R H 1.004946 0.381067 0.542263 0.076 Uiso 1 1 calc R U . . .
C06A C 0.5960(3) 0.2754(2) 0.1780(2) 0.0439(10) Uani 1 1 d . . . . .
H06S H 0.552248 0.270563 0.185491 0.066 Uiso 1 1 calc R U . . .
H06T H 0.588099 0.283422 0.143240 0.066 Uiso 1 1 calc R U . . .
H06U H 0.630155 0.308008 0.213543 0.066 Uiso 1 1 calc R U . . .
C06B C 1.1765(3) 0.5718(2) 1.10193(19) 0.0480(11) Uani 1 1 d . . . . .
H06V H 1.212229 0.584211 1.141206 0.072 Uiso 1 1 calc R U . . .
H06W H 1.130558 0.564625 1.105058 0.072 Uiso 1 1 calc R U . . .
H06X H 1.179994 0.602585 1.089354 0.072 Uiso 1 1 calc R U . . .
C06C C 1.0680(2) 0.2322(2) 0.6633(3) 0.0495(12) Uani 1 1 d . . . . .
H06Y H 1.113055 0.249746 0.664835 0.074 Uiso 1 1 calc R U . . .
H06Z H 1.059865 0.189603 0.641498 0.074 Uiso 1 1 calc R U . . .
H03E H 1.067992 0.243810 0.704351 0.074 Uiso 1 1 calc R U . . .
C06D C 1.1525(2) 0.4442(2) 0.6616(3) 0.0472(11) Uani 1 1 d . . . . .
H03K H 1.172162 0.409380 0.652855 0.071 Uiso 1 1 calc R U . . .
H03P H 1.163249 0.466389 0.705223 0.071 Uiso 1 1 calc R U . . .
H03T H 1.172591 0.468683 0.646889 0.071 Uiso 1 1 calc R U . . .
C06E C 0.7840(3) 0.8469(2) 0.5576(2) 0.0464(11) Uani 1 1 d . . . . .
H040 H 0.822130 0.844969 0.543339 0.056 Uiso 1 1 calc R U . . .
C06F C 0.7226(3) 0.8537(2) 0.5253(2) 0.0508(12) Uani 1 1 d . . . . .
H043 H 0.718657 0.855605 0.488821 0.061 Uiso 1 1 calc R U . . .
C06G C 0.7694(3) 0.2560(2) 0.1136(2) 0.0507(13) Uani 1 1 d . . . . .
H044 H 0.775871 0.271235 0.087278 0.061 Uiso 1 1 calc R U . . .
C06H C 0.6906(2) -0.5303(3) -0.2724(3) 0.0542(13) Uani 1 1 d . . . . .
H046 H 0.711123 -0.564450 -0.285552 0.081 Uiso 1 1 calc R U . . .
H051 H 0.694962 -0.516631 -0.229952 0.081 Uiso 1 1 calc R U . . .
H052 H 0.714823 -0.499053 -0.276943 0.081 Uiso 1 1 calc R U . . .
C06I C 0.7792(3) 0.1533(2) 0.4623(2) 0.0457(11) Uani 1 1 d . . . . .
H056 H 0.787895 0.149032 0.498042 0.055 Uiso 1 1 calc R U . . .
C06J C 0.5706(3) 0.1671(2) 0.1083(2) 0.0513(12) Uani 1 1 d . . . . .
H057 H 0.525654 0.163190 0.114076 0.077 Uiso 1 1 calc R U . . .
H059 H 0.587450 0.131194 0.101954 0.077 Uiso 1 1 calc R U . . .
H061 H 0.565354 0.173911 0.073042 0.077 Uiso 1 1 calc R U . . .
C06K C 0.8171(2) 0.5130(3) 0.6440(2) 0.0519(13) Uani 1 1 d . . . . .
H062 H 0.773079 0.506848 0.650714 0.078 Uiso 1 1 calc R U . . .
H065 H 0.814635 0.482067 0.604910 0.078 Uiso 1 1 calc R U . . .
H066 H 0.825822 0.551028 0.644403 0.078 Uiso 1 1 calc R U . . .
C06L C 0.5170(2) -0.7661(2) -0.4163(2) 0.0467(11) Uani 1 1 d . . . . .
H067 H 0.562277 -0.754871 -0.418822 0.070 Uiso 1 1 calc R U . . .
H068 H 0.483314 -0.748499 -0.434670 0.070 Uiso 1 1 calc R U . . .
H069 H 0.501386 -0.808708 -0.437771 0.070 Uiso 1 1 calc R U . . .
C06M C 0.3957(3) -0.4463(2) -0.1947(2) 0.0508(12) Uani 1 1 d . . . . .
H070 H 0.350160 -0.460065 -0.194229 0.076 Uiso 1 1 calc R U . . .
H071 H 0.400400 -0.405846 -0.188444 0.076 Uiso 1 1 calc R U . . .
H072 H 0.432175 -0.448260 -0.162456 0.076 Uiso 1 1 calc R U . . .
C06N C 0.6168(3) 0.92485(19) 0.6636(2) 0.0464(11) Uani 1 1 d . . . . .
H073 H 0.579851 0.928405 0.681218 0.070 Uiso 1 1 calc R U . . .
H074 H 0.612039 0.946396 0.639833 0.070 Uiso 1 1 calc R U . . .
H075 H 0.662033 0.941014 0.695945 0.070 Uiso 1 1 calc R U . . .
C06O C 0.8122(3) -0.2833(2) 0.1366(2) 0.0516(12) Uani 1 1 d . . . . .
H076 H 0.855071 -0.260887 0.170744 0.077 Uiso 1 1 calc R U . . .
H077 H 0.820569 -0.319848 0.109104 0.077 Uiso 1 1 calc R U . . .
H078 H 0.775847 -0.292093 0.151327 0.077 Uiso 1 1 calc R U . . .
C06P C 0.6080(3) 0.0500(2) -0.0706(2) 0.0505(12) Uani 1 1 d . . . . .
H079 H 0.620824 0.078932 -0.083323 0.076 Uiso 1 1 calc R U . . .
H07A H 0.566141 0.056000 -0.059752 0.076 Uiso 1 1 calc R U . . .
H07B H 0.599015 0.010624 -0.103623 0.076 Uiso 1 1 calc R U . . .
C06Q C 0.9135(2) 0.8300(2) 0.8666(2) 0.0477(11) Uani 1 1 d . . . . .
H07C H 0.957126 0.829643 0.858115 0.072 Uiso 1 1 calc R U . . .
H07D H 0.919288 0.824421 0.902620 0.072 Uiso 1 1 calc R U . . .
H07E H 0.900741 0.867482 0.873401 0.072 Uiso 1 1 calc R U . . .
C06S C 0.7150(2) 0.1585(2) 0.4340(2) 0.0394(10) Uani 1 1 d . . . . .
H07F H 0.679111 0.157066 0.450298 0.047 Uiso 1 1 calc R U . . .
C06T C 0.7204(3) 0.10788(19) 0.0116(2) 0.0454(11) Uani 1 1 d . . . . .
H07G H 0.711791 0.132445 -0.008858 0.068 Uiso 1 1 calc R U . . .
H07H H 0.764347 0.095975 0.010609 0.068 Uiso 1 1 calc R U . . .
H07I H 0.722925 0.129976 0.053561 0.068 Uiso 1 1 calc R U . . .
C06U C 0.8785(2) 0.1627(2) 0.3607(3) 0.0504(12) Uani 1 1 d . . . . .
H07J H 0.865626 0.181477 0.333581 0.060 Uiso 1 1 calc R U . . .
C06V C 1.0042(3) 0.2307(2) 0.5646(2) 0.0514(12) Uani 1 1 d . . . . .
H07K H 1.048798 0.243474 0.561953 0.077 Uiso 1 1 calc R U . . .
H07L H 0.968562 0.246104 0.545036 0.077 Uiso 1 1 calc R U . . .
H07M H 0.991157 0.187954 0.544446 0.077 Uiso 1 1 calc R U . . .
C06W C 0.5409(3) 0.7836(3) 0.7594(2) 0.0562(13) Uani 1 1 d . . . . .
H07N H 0.506067 0.795756 0.735142 0.084 Uiso 1 1 calc R U . . .
H07O H 0.529526 0.787831 0.795118 0.084 Uiso 1 1 calc R U . . .
H07P H 0.541197 0.742630 0.735442 0.084 Uiso 1 1 calc R U . . .
C06X C 0.6060(3) -0.5621(3) -0.3764(2) 0.0561(13) Uani 1 1 d . . . . .
H07Q H 0.635178 -0.589576 -0.390003 0.084 Uiso 1 1 calc R U . . .
H07R H 0.620558 -0.526461 -0.378962 0.084 Uiso 1 1 calc R U . . .
H07S H 0.557435 -0.580083 -0.402031 0.084 Uiso 1 1 calc R U . . .
C06Y C 0.3483(3) -0.4807(3) -0.3068(3) 0.0720(18) Uani 1 1 d . . . . .
H07T H 0.302016 -0.489088 -0.304747 0.108 Uiso 1 1 calc R U . . .
H07U H 0.350121 -0.509137 -0.345486 0.108 Uiso 1 1 calc R U . . .
H07V H 0.358216 -0.441251 -0.302974 0.108 Uiso 1 1 calc R U . . .
C06Z C 0.8084(3) -0.1420(3) 0.3001(3) 0.0570(14) Uani 1 1 d . . . . .
H07W H 0.849549 -0.153823 0.290685 0.085 Uiso 1 1 calc R U . . .
H07X H 0.771579 -0.176772 0.283944 0.085 Uiso 1 1 calc R U . . .
H07Y H 0.820132 -0.120682 0.343915 0.085 Uiso 1 1 calc R U . . .
C070 C 0.8585(3) 0.8345(2) 0.6448(3) 0.0561(14) Uani 1 1 d . . . . .
H07Z H 0.849716 0.823873 0.675626 0.067 Uiso 1 1 calc R U . . .
C071 C 0.9481(3) 0.2421(3) 0.2360(3) 0.0607(15) Uani 1 1 d . . . . .
H080 H 0.984213 0.233336 0.262820 0.091 Uiso 1 1 calc R U . . .
H081 H 0.946324 0.283308 0.256393 0.091 Uiso 1 1 calc R U . . .
H082 H 0.958828 0.234434 0.199227 0.091 Uiso 1 1 calc R U . . .
C072 C 0.8788(3) 0.1393(2) 0.1845(3) 0.0547(13) Uani 1 1 d . . . . .
H083 H 0.918594 0.130115 0.207442 0.082 Uiso 1 1 calc R U . . .
H084 H 0.882836 0.132208 0.145390 0.082 Uiso 1 1 calc R U . . .
H085 H 0.835846 0.114577 0.178095 0.082 Uiso 1 1 calc R U . . .
C074 C 0.6155(3) 0.8854(3) 0.8207(3) 0.0668(17) Uani 1 1 d . . . . .
H086 H 0.577689 0.898981 0.801069 0.100 Uiso 1 1 calc R U . . .
H087 H 0.660103 0.909378 0.829253 0.100 Uiso 1 1 calc R U . . .
H088 H 0.610938 0.888577 0.858531 0.100 Uiso 1 1 calc R U . . .
C075 C 0.9145(3) 0.8911(3) 0.6783(4) 0.0734(19) Uani 1 1 d . . . . .
H089 H 0.957534 0.884331 0.699893 0.110 Uiso 1 1 calc R U . . .
H08A H 0.898966 0.921547 0.707088 0.110 Uiso 1 1 calc R U . . .
H08B H 0.922681 0.903507 0.649250 0.110 Uiso 1 1 calc R U . . .
C076 C 0.8410(3) -0.0504(3) 0.2925(3) 0.0598(14) Uani 1 1 d . . . . .
H08C H 0.878903 -0.063754 0.278179 0.090 Uiso 1 1 calc R U . . .
H08D H 0.858328 -0.029171 0.336643 0.090 Uiso 1 1 calc R U . . .
H08E H 0.822742 -0.024399 0.276070 0.090 Uiso 1 1 calc R U . . .
C077 C 0.8842(4) 0.1007(3) 0.3217(4) 0.084(2) Uani 1 1 d . . . . .
H08F H 0.919940 0.102544 0.303776 0.125 Uiso 1 1 calc R U . . .
H08G H 0.839509 0.079043 0.289669 0.125 Uiso 1 1 calc R U . . .
H08H H 0.896737 0.080737 0.346801 0.125 Uiso 1 1 calc R U . . .
C079 C 0.8828(4) 0.7844(3) 0.6033(4) 0.090(3) Uani 1 1 d . . . . .
H08I H 0.920710 0.774500 0.627528 0.136 Uiso 1 1 calc R U . . .
H08J H 0.899300 0.796141 0.576876 0.136 Uiso 1 1 calc R U . . .
H08K H 0.844168 0.750194 0.578767 0.136 Uiso 1 1 calc R U . . .
C07C C 0.9471(3) 0.1993(4) 0.4091(3) 0.077(2) Uani 1 1 d . . . . .
H08L H 0.979346 0.207676 0.390450 0.116 Uiso 1 1 calc R U . . .
H08M H 0.966610 0.177833 0.431016 0.116 Uiso 1 1 calc R U . . .
H08N H 0.939837 0.236028 0.437195 0.116 Uiso 1 1 calc R U . . .
C1_1 C 0.8525(8) 1.0147(5) 0.5088(6) 0.117(5) Uiso 0.418(12) 1 d G U P A 1
C2_1 C 0.8083(7) 0.9593(7) 0.4731(6) 0.109(5) Uiso 0.418(12) 1 d G U P A 1
H2_1 H 0.761390 0.955560 0.451011 0.131 Uiso 0.418(12) 1 calc R U P A 1
C3_1 C 0.8331(8) 0.9095(5) 0.4701(7) 0.115(5) Uiso 0.418(12) 1 d G U P A 1
H3_1 H 0.803095 0.871951 0.445968 0.138 Uiso 0.418(12) 1 calc R U P A 1
C4_1 C 0.9022(8) 0.9151(5) 0.5028(7) 0.108(5) Uiso 0.418(12) 1 d G U P A 1
H4_1 H 0.919063 0.881264 0.500737 0.129 Uiso 0.418(12) 1 calc R U P A 1
C5_1 C 0.9464(6) 0.9704(6) 0.5384(6) 0.082(4) Uiso 0.418(12) 1 d G U P A 1
H5_1 H 0.993327 0.974182 0.560537 0.098 Uiso 0.418(12) 1 calc R U P A 1
C6_1 C 0.9216(7) 1.0202(5) 0.5414(6) 0.104(5) Uiso 0.418(12) 1 d G U P A 1
H6_1 H 0.951624 1.057790 0.565563 0.125 Uiso 0.418(12) 1 calc R U P A 1
C7_1 C 0.8255(12) 1.0688(7) 0.5120(11) 0.233(12) Uiso 0.418(12) 1 d G U P A 1
H7A_1 H 0.851867 1.089027 0.496971 0.349 Uiso 0.418(12) 1 calc R U P A 1
H7B_1 H 0.831004 1.094880 0.553927 0.349 Uiso 0.418(12) 1 calc R U P A 1
H7C_1 H 0.776346 1.057224 0.487275 0.349 Uiso 0.418(12) 1 calc R U P A 1
C1_2 C 0.8929(4) 0.9986(3) 0.5089(3) 0.089(3) Uiso 0.582(12) 1 d G U P A 2
C2_2 C 0.8528(4) 0.9415(3) 0.4742(4) 0.088(3) Uiso 0.582(12) 1 d G U P A 2
H2_2 H 0.809313 0.933901 0.444289 0.106 Uiso 0.582(12) 1 calc R U P A 2
C3_2 C 0.8767(5) 0.8957(3) 0.4834(4) 0.092(4) Uiso 0.582(12) 1 d G U P A 2
H3_2 H 0.849547 0.856993 0.459839 0.110 Uiso 0.582(12) 1 calc R U P A 2
C4_2 C 0.9408(5) 0.9070(3) 0.5275(4) 0.094(4) Uiso 0.582(12) 1 d G U P A 2
H4_2 H 0.957065 0.875899 0.533757 0.112 Uiso 0.582(12) 1 calc R U P A 2
C5_2 C 0.9809(4) 0.9641(4) 0.5622(4) 0.096(4) Uiso 0.582(12) 1 d G U P A 2
H5_2 H 1.024336 0.971708 0.592124 0.116 Uiso 0.582(12) 1 calc R U P A 2
C6_2 C 0.9569(4) 1.0099(3) 0.5530(4) 0.089(3) Uiso 0.582(12) 1 d G U P A 2
H6_2 H 0.984103 1.048610 0.576574 0.107 Uiso 0.582(12) 1 calc R U P A 2
C7_2 C 0.8668(6) 1.0484(4) 0.4989(6) 0.120(6) Uiso 0.582(12) 1 d G U P A 2
H7A_2 H 0.885358 1.054677 0.470440 0.180 Uiso 0.582(12) 1 calc R U P A 2
H7B_2 H 0.882317 1.084059 0.537316 0.180 Uiso 0.582(12) 1 calc R U P A 2
H7C_2 H 0.816028 1.038408 0.482416 0.180 Uiso 0.582(12) 1 calc R U P A 2
C1_10 C 0.5566(3) 1.0010(4) 0.4532(3) 0.037(2) Uiso 0.673(13) 1 d G . P B 1
C2_10 C 0.5953(3) 0.9679(2) 0.4754(3) 0.038(2) Uiso 0.673(13) 1 d G . P B 1
H2_10 H 0.576931 0.927788 0.462033 0.046 Uiso 0.673(13) 1 calc R U P B 1
C3_10 C 0.6612(3) 0.9952(3) 0.5172(3) 0.0399(18) Uiso 0.673(13) 1 d G . P B 1
H3_10 H 0.690074 0.973633 0.531662 0.048 Uiso 0.673(13) 1 calc R U P B 1
C4_10 C 0.6851(4) 1.0561(3) 0.5382(3) 0.0416(19) Uiso 0.673(13) 1 d . . P B 1
H4_10 H 0.730220 1.075198 0.566890 0.050 Uiso 0.673(13) 1 calc R U P B 1
C5_10 C 0.6436(6) 1.0876(4) 0.5175(4) 0.046(2) Uiso 0.673(13) 1 d . . P B 1
H5_10 H 0.658893 1.128540 0.532939 0.055 Uiso 0.673(13) 1 calc R U P B 1
C6_10 C 0.5805(6) 1.0591(4) 0.4747(4) 0.052(2) Uiso 0.673(13) 1 d . . P B 1
H6_10 H 0.552206 1.080340 0.459345 0.062 Uiso 0.673(13) 1 calc R U P B 1
C7_10 C 0.4839(4) 0.9698(4) 0.4061(4) 0.053(2) Uiso 0.673(13) 1 d . . P B 1
H7A_10 H 0.463066 0.997014 0.392962 0.079 Uiso 0.673(13) 1 calc R U P B 1
H7B_10 H 0.454712 0.955804 0.423916 0.079 Uiso 0.673(13) 1 calc R U P B 1
H7C_10 H 0.487672 0.936488 0.371353 0.079 Uiso 0.673(13) 1 calc R U P B 1
C1_11 C 0.5465(6) 0.9888(6) 0.4515(6) 0.024(4) Uiso 0.327(13) 1 d G . P B 2
C2_11 C 0.6099(6) 0.9776(5) 0.4771(6) 0.037(4) Uiso 0.327(13) 1 d G . P B 2
H2_11 H 0.610628 0.937709 0.466047 0.045 Uiso 0.327(13) 1 calc R U P B 2
C3_11 C 0.6720(6) 1.0177(8) 0.5166(7) 0.055(4) Uiso 0.327(13) 1 d G . P B 2
H3_11 H 0.711604 1.007528 0.536104 0.066 Uiso 0.327(13) 1 calc R U P B 2
C4_11 C 0.6693(12) 1.0800(9) 0.5253(9) 0.054(5) Uiso 0.327(13) 1 d . . P B 2
H4_11 H 0.709927 1.110379 0.547668 0.065 Uiso 0.327(13) 1 calc R U P B 2
C5_11 C 0.6094(13) 1.0906(10) 0.5009(11) 0.067(6) Uiso 0.327(13) 1 d . . P B 2
H5_11 H 0.606817 1.129639 0.508783 0.080 Uiso 0.327(13) 1 calc R U P B 2
C6_11 C 0.5528(10) 1.0481(7) 0.4658(7) 0.041(4) Uiso 0.327(13) 1 d . . P B 2
H6_11 H 0.512522 1.059114 0.448688 0.049 Uiso 0.327(13) 1 calc R U P B 2
C7_11 C 0.4814(7) 0.9469(7) 0.4107(6) 0.035(3) Uiso 0.327(13) 1 d . . P B 2
H7A_11 H 0.442984 0.967149 0.411208 0.052 Uiso 0.327(13) 1 calc R U P B 2
H7B_11 H 0.474141 0.916963 0.423840 0.052 Uiso 0.327(13) 1 calc R U P B 2
H7C_11 H 0.483128 0.928319 0.369774 0.052 Uiso 0.327(13) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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
N00V W001 C02M 177.41(12) . . ?
N00V W001 Cl0D 83.95(8) . . ?
C02M W001 Cl0D 96.12(9) . . ?
N00V W001 Cl0I 90.48(8) . . ?
C02M W001 Cl0I 92.11(9) . . ?
Cl0D W001 Cl0I 90.46(3) . . ?
N00V W001 Cl0A 90.59(8) . . ?
C02M W001 Cl0A 86.83(9) . . ?
Cl0D W001 Cl0A 90.21(3) . . ?
Cl0I W001 Cl0A 178.80(3) . . ?
N00V W001 Cl08 83.30(8) . . ?
C02M W001 Cl08 96.62(9) . . ?
Cl0D W001 Cl08 167.25(3) . . ?
Cl0I W001 Cl08 89.56(3) . . ?
Cl0A W001 Cl08 90.02(3) . . ?
C046 N1 C06P 121.2(4) . . ?
C046 N1 C06T 120.0(4) . . ?
C06P N1 C06T 118.5(4) . . ?
C04T N2 C05H 120.6(4) . . ?
C04T N2 C066 120.6(4) . . ?
C05H N2 C066 118.8(3) . . ?
N00W W002 C027 177.06(12) . . ?
N00W W002 Cl0P 82.39(8) . . ?
C027 W002 Cl0P 94.83(9) . . ?
N00W W002 Cl0H 86.17(8) . . ?
C027 W002 Cl0H 96.61(9) . . ?
Cl0P W002 Cl0H 168.54(3) . . ?
N00W W002 Cl0U 89.37(8) . . ?
C027 W002 Cl0U 89.70(9) . . ?
Cl0P W002 Cl0U 91.22(4) . . ?
Cl0H W002 Cl0U 89.47(4) . . ?
N00W W002 Cl07 89.93(8) . . ?
C027 W002 Cl07 91.05(9) . . ?
Cl0P W002 Cl07 89.61(3) . . ?
Cl0H W002 Cl07 89.55(3) . . ?
Cl0U W002 Cl07 178.83(4) . . ?
N011 W003 C02A 178.30(13) . . ?
N011 W003 Cl0M 83.77(8) . . ?
C02A W003 Cl0M 96.95(9) . . ?
N011 W003 Cl0T 83.79(8) . . ?
C02A W003 Cl0T 95.49(9) . . ?
Cl0M W003 Cl0T 167.56(3) . . ?
N011 W003 Cl0J 91.50(9) . . ?
C02A W003 Cl0J 86.96(9) . . ?
Cl0M W003 Cl0J 90.52(3) . . ?
Cl0T W003 Cl0J 89.92(3) . . ?
N011 W003 Cl0Q 89.03(9) . . ?
C02A W003 Cl0Q 92.51(9) . . ?
Cl0M W003 Cl0Q 90.18(4) . . ?
Cl0T W003 Cl0Q 89.50(4) . . ?
Cl0J W003 Cl0Q 179.17(3) . . ?
N013 W004 C026 178.76(12) . . ?
N013 W004 Cl0C 84.43(8) . . ?
C026 W004 Cl0C 94.65(9) . . ?
N013 W004 Cl0F 90.55(9) . . ?
C026 W004 Cl0F 88.62(9) . . ?
Cl0C W004 Cl0F 90.42(3) . . ?
N013 W004 Cl0K 84.21(8) . . ?
C026 W004 Cl0K 96.72(9) . . ?
Cl0C W004 Cl0K 168.61(3) . . ?
Cl0F W004 Cl0K 90.58(3) . . ?
N013 W004 Cl0G 89.97(9) . . ?
C026 W004 Cl0G 90.85(9) . . ?
Cl0C W004 Cl0G 89.09(3) . . ?
Cl0F W004 Cl0G 179.25(3) . . ?
Cl0K W004 Cl0G 90.02(3) . . ?
N012 W005 C02B 179.50(12) . . ?
N012 W005 Cl0L 83.44(8) . . ?
C02B W005 Cl0L 96.75(10) . . ?
N012 W005 Cl0S 83.86(8) . . ?
C02B W005 Cl0S 95.95(10) . . ?
Cl0L W005 Cl0S 167.30(3) . . ?
N012 W005 Cl0O 91.06(8) . . ?
C02B W005 Cl0O 88.48(9) . . ?
Cl0L W005 Cl0O 90.20(3) . . ?
Cl0S W005 Cl0O 90.04(3) . . ?
N012 W005 Cl0N 90.11(8) . . ?
C02B W005 Cl0N 90.36(9) . . ?
Cl0L W005 Cl0N 90.82(4) . . ?
Cl0S W005 Cl0N 89.19(4) . . ?
Cl0O W005 Cl0N 178.53(3) . . ?
N00Z W006 C03P 176.11(12) . . ?
N00Z W006 Cl0B 83.53(8) . . ?
C03P W006 Cl0B 96.97(9) . . ?
N00Z W006 Cl0E 83.42(8) . . ?
C03P W006 Cl0E 96.07(9) . . ?
Cl0B W006 Cl0E 166.95(3) . . ?
N00Z W006 Cl0R 90.50(9) . . ?
C03P W006 Cl0R 93.35(9) . . ?
Cl0B W006 Cl0R 90.15(3) . . ?
Cl0E W006 Cl0R 89.54(3) . . ?
N00Z W006 Cl09 90.96(8) . . ?
C03P W006 Cl09 85.18(9) . . ?
Cl0B W006 Cl09 90.20(3) . . ?
Cl0E W006 Cl09 90.44(3) . . ?
Cl0R W006 Cl09 178.52(3) . . ?
C03G N00V C03N 115.9(3) . . ?
C03G N00V W001 122.9(2) . . ?
C03N N00V W001 121.3(2) . . ?
C02R N00W C03F 116.3(3) . . ?
C02R N00W W002 121.6(2) . . ?
C03F N00W W002 121.4(2) . . ?
C02B N00X C02Y 111.5(3) . . ?
C02B N00X C01S 130.0(3) . . ?
C02Y N00X C01S 118.5(3) . . ?
C02A N00Y C03H 111.5(3) . . ?
C02A N00Y C01I 129.0(3) . . ?
C03H N00Y C01I 119.2(3) . . ?
C04K N00Z C02D 116.0(3) . . ?
C04K N00Z W006 120.0(2) . . ?
C02D N00Z W006 124.1(2) . . ?
C026 N010 C01X 112.0(3) . . ?
C026 N010 C024 130.4(3) . . ?
C01X N010 C024 117.3(3) . . ?
C037 N011 C03W 116.3(3) . . ?
C037 N011 W003 122.2(2) . . ?
C03W N011 W003 121.5(2) . . ?
C03V N012 C04W 116.3(3) . . ?
C03V N012 W005 121.7(2) . . ?
C04W N012 W005 122.0(2) . . ?
C030 N013 C04G 115.9(3) . . ?
C030 N013 W004 122.7(2) . . ?
C04G N013 W004 121.2(3) . . ?
C02A N014 C01N 111.5(3) . . ?
C02A N014 C01L 129.7(3) . . ?
C01N N014 C01L 118.4(3) . . ?
C03T N015 C056 119.7(3) . . ?
C03T N015 C04V 121.5(3) . . ?
C056 N015 C04V 118.2(3) . . ?
C03P N016 C049 112.1(3) . . ?
C03P N016 C02S 129.9(3) . . ?
C049 N016 C02S 117.6(3) . . ?
C027 N017 C034 111.7(3) . . ?
C027 N017 C02U 130.5(3) . . ?
C034 N017 C02U 117.8(3) . . ?
C027 N018 C03I 111.7(3) . . ?
C027 N018 C032 131.3(3) . . ?
C03I N018 C032 117.0(3) . . ?
C026 N019 C01Q 111.9(3) . . ?
C026 N019 C01P 131.1(3) . . ?
C01Q N019 C01P 116.9(3) . . ?
C03P N01A C05B 111.9(3) . . ?
C03P N01A C038 128.7(3) . . ?
C05B N01A C038 119.3(3) . . ?
C02M N01B C04N 112.1(3) . . ?
C02M N01B C021 130.2(3) . . ?
C04N N01B C021 117.6(3) . . ?
C02M N01C C04H 111.9(3) . . ?
C02M N01C C01R 130.1(3) . . ?
C04H N01C C01R 117.8(3) . . ?
C028 N01D C05F 121.0(3) . . ?
C028 N01D C05E 120.5(3) . . ?
C05F N01D C05E 118.6(3) . . ?
C03E N01E C05O 121.1(4) . . ?
C03E N01E C067 120.5(3) . . ?
C05O N01E C067 118.3(3) . . ?
C022 N01F C06B 120.3(4) . . ?
C022 N01F C05U 120.7(4) . . ?
C06B N01F C05U 119.0(3) . . ?
C02B N01G C04O 111.2(3) . . ?
C02B N01G C01M 130.9(3) . . ?
C04O N01G C01M 117.6(3) . . ?
C01K C01I C02I 123.3(3) . . ?
C01K C01I N00Y 118.8(3) . . ?
C02I C01I N00Y 117.9(3) . . ?
C01I C01K C03C 117.2(4) . . ?
C01I C01K C039 122.9(3) . . ?
C03C C01K C039 119.9(3) . . ?
C02P C01L C02N 123.4(3) . . ?
C02P C01L N014 118.4(3) . . ?
C02N C01L N014 117.8(3) . . ?
C01V C01M C02F 123.3(4) . . ?
C01V C01M N01G 118.9(3) . . ?
C02F C01M N01G 117.7(3) . . ?
C03H C01N N014 107.4(3) . . ?
C03H C01N H01N 126.3 . . ?
N014 C01N H01N 126.3 . . ?
C03M C01O C02N 121.0(3) . . ?
C03M C01O H01O 119.5 . . ?
C02N C01O H01O 119.5 . . ?
C01Y C01P C02C 123.2(3) . . ?
C01Y C01P N019 119.4(3) . . ?
C02C C01P N019 117.0(3) . . ?
C01X C01Q N019 106.4(3) . . ?
C01X C01Q H01Q 126.8 . . ?
N019 C01Q H01Q 126.8 . . ?
C02W C01R C04D 123.4(4) . . ?
C02W C01R N01C 118.7(3) . . ?
C04D C01R N01C 117.7(3) . . ?
C020 C01S C01U 123.2(3) . . ?
C020 C01S N00X 118.8(3) . . ?
C01U C01S N00X 117.8(3) . . ?
C024 C01T C04E 117.1(3) . . ?
C024 C01T C03A 122.9(3) . . ?
C04E C01T C03A 120.0(3) . . ?
C041 C01U C01S 117.1(4) . . ?
C041 C01U C03Z 120.6(4) . . ?
C01S C01U C03Z 122.3(4) . . ?
C01M C01V C04M 117.4(4) . . ?
C01M C01V C03O 122.7(3) . . ?
C04M C01V C03O 119.9(3) . . ?
C03J C01W C02I 120.8(4) . . ?
C03J C01W H01W 119.6 . . ?
C02I C01W H01W 119.6 . . ?
C01Q C01X N010 107.2(3) . . ?
C01Q C01X H01X 126.4 . . ?
N010 C01X H01X 126.4 . . ?
C03Y C01Y C01P 117.3(4) . . ?
C03Y C01Y C048 121.0(4) . . ?
C01P C01Y C048 121.7(3) . . ?
C03N C01Z C028 120.5(3) . . ?
C03N C01Z H01Z 119.7 . . ?
C028 C01Z H01Z 119.7 . . ?
C01S C020 C025 116.9(4) . . ?
C01S C020 C02V 122.8(3) . . ?
C025 C020 C02V 120.2(4) . . ?
C05A C021 C02T 124.0(4) . . ?
C05A C021 N01B 117.5(4) . . ?
C02T C021 N01B 118.3(3) . . ?
N01F C022 C02E 122.0(4) . . ?
N01F C022 C035 122.4(4) . . ?
C02E C022 C035 115.6(3) . . ?
C03Q C023 C024 116.9(4) . . ?
C03Q C023 C053 120.4(3) . . ?
C024 C023 C053 122.7(3) . . ?
C01T C024 C023 123.6(3) . . ?
C01T C024 N010 119.1(3) . . ?
C023 C024 N010 117.1(3) . . ?
C02K C025 C020 121.0(4) . . ?
C02K C025 H025 119.5 . . ?
C020 C025 H025 119.5 . . ?
N010 C026 N019 102.4(3) . . ?
N010 C026 W004 129.1(2) . . ?
N019 C026 W004 128.4(2) . . ?
N017 C027 N018 102.8(3) . . ?
N017 C027 W002 127.7(3) . . ?
N018 C027 W002 129.5(2) . . ?
N01D C028 C01Z 122.5(3) . . ?
N01D C028 C029 122.3(3) . . ?
C01Z C028 C029 115.1(3) . . ?
C03G C029 C028 120.2(3) . . ?
C03G C029 H029 119.9 . . ?
C028 C029 H029 119.9 . . ?
N00Y C02A N014 102.9(3) . . ?
N00Y C02A W003 127.8(2) . . ?
N014 C02A W003 128.5(2) . . ?
N00X C02B N01G 102.9(3) . . ?
N00X C02B W005 128.7(2) . . ?
N01G C02B W005 128.0(3) . . ?
C04J C02C C01P 116.9(3) . . ?
C04J C02C C04L 120.4(3) . . ?
C01P C02C C04L 122.7(3) . . ?
N00Z C02D C03S 124.0(3) . . ?
N00Z C02D H02D 118.0 . . ?
C03S C02D H02D 118.0 . . ?
C04G C02E C022 120.5(4) . . ?
C04G C02E H02E 119.8 . . ?
C022 C02E H02E 119.8 . . ?
C02X C02F C01M 116.8(4) . . ?
C02X C02F C04C 121.0(4) . . ?
C01M C02F C04C 122.2(4) . . ?
C03W C02G C04T 119.9(4) . . ?
C03W C02G H02G 120.0 . . ?
C04T C02G H02G 120.0 . . ?
C02Z C02H C032 117.3(3) . . ?
C02Z C02H C031 120.6(3) . . ?
C032 C02H C031 122.0(3) . . ?
C01W C02I C01I 117.0(4) . . ?
C01W C02I C03B 120.3(4) . . ?
C01I C02I C03B 122.7(3) . . ?
C02R C02J C03E 120.6(4) . . ?
C02R C02J H02J 119.7 . . ?
C03E C02J H02J 119.7 . . ?
C025 C02K C041 120.8(4) . . ?
C025 C02K H02K 119.6 . . ?
C041 C02K H02K 119.6 . . ?
C042 C02L C02Z 119.6(3) . . ?
C042 C02L H02L 120.2 . . ?
C02Z C02L H02L 120.2 . . ?
N01C C02M N01B 102.7(3) . . ?
N01C C02M W001 128.4(2) . . ?
N01B C02M W001 128.6(2) . . ?
C01O C02N C01L 117.1(3) . . ?
C01O C02N C02Q 120.5(3) . . ?
C01L C02N C02Q 122.4(3) . . ?
C032 C02O C042 117.2(3) . . ?
C032 C02O C03R 123.3(3) . . ?
C042 C02O C03R 119.6(3) . . ?
C01L C02P C03D 117.0(3) . . ?
C01L C02P C055 122.9(3) . . ?
C03D C02P C055 120.1(3) . . ?
C04I C02Q C02N 113.3(3) . . ?
C04I C02Q C059 110.1(3) . . ?
C02N C02Q C059 110.2(3) . . ?
C04I C02Q H02Q 107.7 . . ?
C02N C02Q H02Q 107.7 . . ?
C059 C02Q H02Q 107.7 . . ?
N00W C02R C02J 123.4(4) . . ?
N00W C02R H02R 118.3 . . ?
C02J C02R H02R 118.3 . . ?
C05X C02S C04P 123.1(4) . . ?
C05X C02S N016 119.1(3) . . ?
C04P C02S N016 117.6(4) . . ?
C021 C02T C04S 116.5(4) . . ?
C021 C02T C058 121.7(3) . . ?
C04S C02T C058 121.8(4) . . ?
C036 C02U C03K 123.9(4) . . ?
C036 C02U N017 118.1(3) . . ?
C03K C02U N017 117.8(4) . . ?
C020 C02V C05I 112.4(3) . . ?
C020 C02V C06O 110.4(3) . . ?
C05I C02V C06O 110.9(4) . . ?
C020 C02V H02V 107.6 . . ?
C05I C02V H02V 107.6 . . ?
C06O C02V H02V 107.6 . . ?
C01R C02W C045 117.2(4) . . ?
C01R C02W C04Y 122.9(3) . . ?
C045 C02W C04Y 119.9(4) . . ?
C04X C02X C02F 121.6(4) . . ?
C04X C02X H02X 119.2 . . ?
C02F C02X H02X 119.2 . . ?
C04O C02Y N00X 106.9(3) . . ?
C04O C02Y H02Y 126.5 . . ?
N00X C02Y H02Y 126.5 . . ?
C02L C02Z C02H 121.3(3) . . ?
C02L C02Z H02Z 119.3 . . ?
C02H C02Z H02Z 119.3 . . ?
N013 C030 C035 124.4(4) . . ?
N013 C030 H030 117.8 . . ?
C035 C030 H030 117.8 . . ?
C02H C031 C051 112.6(3) . . ?
C02H C031 C06L 109.0(3) . . ?
C051 C031 C06L 110.8(4) . . ?
C02H C031 H031 108.1 . . ?
C051 C031 H031 108.1 . . ?
C06L C031 H031 108.1 . . ?
C02O C032 C02H 123.0(3) . . ?
C02O C032 N018 118.1(3) . . ?
C02H C032 N018 118.5(3) . . ?
C03F C033 C03E 120.7(4) . . ?
C03F C033 H033 119.7 . . ?
C03E C033 H033 119.7 . . ?
C03I C034 N017 107.6(3) . . ?
C03I C034 H034 126.2 . . ?
N017 C034 H034 126.2 . . ?
C030 C035 C022 120.0(4) . . ?
C030 C035 H035 120.0 . . ?
C022 C035 H035 120.0 . . ?
C05K C036 C02U 116.9(4) . . ?
C05K C036 C04U 120.1(4) . . ?
C02U C036 C04U 122.9(4) . . ?
N011 C037 C03L 124.1(4) . . ?
N011 C037 H037 118.0 . . ?
C03L C037 H037 118.0 . . ?
C044 C038 C05Q 123.9(4) . . ?
C044 C038 N01A 118.0(4) . . ?
C05Q C038 N01A 117.9(4) . . ?
C01K C039 C05V 111.1(3) . . ?
C01K C039 C040 111.8(3) . . ?
C05V C039 C040 110.0(3) . . ?
C01K C039 H039 107.9 . . ?
C05V C039 H039 107.9 . . ?
C040 C039 H039 107.9 . . ?
C01T C03A C05J 111.7(3) . . ?
C01T C03A C06K 109.9(3) . . ?
C05J C03A C06K 111.2(4) . . ?
C01T C03A H03A 108.0 . . ?
C05J C03A H03A 108.0 . . ?
C06K C03A H03A 108.0 . . ?
C02I C03B C052 111.3(3) . . ?
C02I C03B C05M 112.8(3) . . ?
C052 C03B C05M 110.4(4) . . ?
C02I C03B H03B 107.3 . . ?
C052 C03B H03B 107.3 . . ?
C05M C03B H03B 107.3 . . ?
C03J C03C C01K 120.9(4) . . ?
C03J C03C H03C 119.5 . . ?
C01K C03C H03C 119.5 . . ?
C03M C03D C02P 121.4(4) . . ?
C03M C03D H03D 119.3 . . ?
C02P C03D H03D 119.3 . . ?
N01E C03E C02J 122.6(4) . . ?
N01E C03E C033 122.4(4) . . ?
C02J C03E C033 115.0(3) . . ?
N00W C03F C033 123.9(4) . . ?
N00W C03F H03F 118.1 . . ?
C033 C03F H03F 118.1 . . ?
N00V C03G C029 124.4(3) . . ?
N00V C03G H03G 117.8 . . ?
C029 C03G H03G 117.8 . . ?
C01N C03H N00Y 106.6(3) . . ?
C01N C03H H03H 126.7 . . ?
N00Y C03H H03H 126.7 . . ?
C034 C03I N018 106.3(3) . . ?
C034 C03I H03I 126.9 . . ?
N018 C03I H03I 126.9 . . ?
C03C C03J C01W 120.8(4) . . ?
C03C C03J H03J 119.6 . . ?
C01W C03J H03J 119.6 . . ?
C02U C03K C03X 116.5(4) . . ?
C02U C03K C050 122.4(4) . . ?
C03X C03K C050 121.1(4) . . ?
C037 C03L C04T 119.9(4) . . ?
C037 C03L H03L 120.0 . . ?
C04T C03L H03L 120.0 . . ?
C03D C03M C01O 120.0(4) . . ?
C03D C03M H03M 120.0 . . ?
C01O C03M H03M 120.0 . . ?
N00V C03N C01Z 123.9(3) . . ?
N00V C03N H03N 118.1 . . ?
C01Z C03N H03N 118.1 . . ?
C01V C03O C04B 110.5(3) . . ?
C01V C03O C043 111.2(3) . . ?
C04B C03O C043 111.0(3) . . ?
C01V C03O H03O 108.0 . . ?
C04B C03O H03O 108.0 . . ?
C043 C03O H03O 108.0 . . ?
N01A C03P N016 102.2(3) . . ?
N01A C03P W006 128.7(3) . . ?
N016 C03P W006 128.5(3) . . ?
C03U C03Q C023 121.1(4) . . ?
C03U C03Q H03Q 119.4 . . ?
C023 C03Q H03Q 119.4 . . ?
C02O C03R C05T 109.8(3) . . ?
C02O C03R C061 111.3(3) . . ?
C05T C03R C061 111.2(4) . . ?
C02O C03R H03R 108.2 . . ?
C05T C03R H03R 108.2 . . ?
C061 C03R H03R 108.2 . . ?
C02D C03S C03T 120.0(3) . . ?
C02D C03S H03S 120.0 . . ?
C03T C03S H03S 120.0 . . ?
N015 C03T C03S 123.7(4) . . ?
N015 C03T C04Z 120.7(3) . . ?
C03S C03T C04Z 115.6(3) . . ?
C04E C03U C03Q 120.1(4) . . ?
C04E C03U H03U 119.9 . . ?
C03Q C03U H03U 119.9 . . ?
N012 C03V C047 124.1(4) . . ?
N012 C03V H03V 118.0 . . ?
C047 C03V H03V 118.0 . . ?
N011 C03W C02G 124.2(4) . . ?
N011 C03W H03W 117.9 . . ?
C02G C03W H03W 117.9 . . ?
C060 C03X C03K 121.4(4) . . ?
C060 C03X H03X 119.3 . . ?
C03K C03X H03X 119.3 . . ?
C01Y C03Y C04Q 121.1(4) . . ?
C01Y C03Y H03Y 119.5 . . ?
C04Q C03Y H03Y 119.5 . . ?
C01U C03Z C057 111.5(4) . . ?
C01U C03Z C05Y 109.6(4) . . ?
C057 C03Z C05Y 110.6(4) . . ?
C01U C03Z H03Z 108.3 . . ?
C057 C03Z H03Z 108.3 . . ?
C05Y C03Z H03Z 108.3 . . ?
C039 C040 H04A 109.5 . . ?
C039 C040 H04B 109.5 . . ?
H04A C040 H04B 109.5 . . ?
C039 C040 H04C 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
C02K C041 C01U 120.9(4) . . ?
C02K C041 H041 119.6 . . ?
C01U C041 H041 119.6 . . ?
C02L C042 C02O 121.6(4) . . ?
C02L C042 H042 119.2 . . ?
C02O C042 H042 119.2 . . ?
C03O C043 H04D 109.5 . . ?
C03O C043 H04E 109.5 . . ?
H04D C043 H04E 109.5 . . ?
C03O C043 H04F 109.5 . . ?
H04D C043 H04F 109.5 . . ?
H04E C043 H04F 109.5 . . ?
C038 C044 C05N 116.8(4) . . ?
C038 C044 C04F 123.3(4) . . ?
C05N C044 C04F 119.8(4) . . ?
C054 C045 C02W 120.9(4) . . ?
C054 C045 H045 119.5 . . ?
C02W C045 H045 119.5 . . ?
N1 C046 C047 121.1(4) . . ?
N1 C046 C04A 123.0(4) . . ?
C047 C046 C04A 115.9(3) . . ?
C03V C047 C046 119.8(4) . . ?
C03V C047 H047 120.1 . . ?
C046 C047 H047 120.1 . . ?
C01Y C048 C06V 111.2(3) . . ?
C01Y C048 C06C 112.1(4) . . ?
C06V C048 C06C 110.8(4) . . ?
C01Y C048 H048 107.5 . . ?
C06V C048 H048 107.5 . . ?
C06C C048 H048 107.5 . . ?
C05B C049 N016 106.8(3) . . ?
C05B C049 H049 126.6 . . ?
N016 C049 H049 126.6 . . ?
C04W C04A C046 119.6(4) . . ?
C04W C04A H04G 120.2 . . ?
C046 C04A H04G 120.2 . . ?
C03O C04B H04H 109.5 . . ?
C03O C04B H04I 109.5 . . ?
H04H C04B H04I 109.5 . . ?
C03O C04B H04J 109.5 . . ?
H04H C04B H04J 109.5 . . ?
H04I C04B H04J 109.5 . . ?
C06Z C04C C076 111.0(4) . . ?
C06Z C04C C02F 111.8(3) . . ?
C076 C04C C02F 111.8(4) . . ?
C06Z C04C H04K 107.3 . . ?
C076 C04C H04K 107.3 . . ?
C02F C04C H04K 107.3 . . ?
C05G C04D C01R 116.9(4) . . ?
C05G C04D C05P 120.7(4) . . ?
C01R C04D C05P 122.4(4) . . ?
C03U C04E C01T 121.2(4) . . ?
C03U C04E H04L 119.4 . . ?
C01T C04E H04L 119.4 . . ?
C044 C04F C06A 111.5(4) . . ?
C044 C04F C06J 111.4(4) . . ?
C06A C04F C06J 110.5(4) . . ?
C044 C04F H04M 107.8 . . ?
C06A C04F H04M 107.8 . . ?
C06J C04F H04M 107.8 . . ?
N013 C04G C02E 123.6(4) . . ?
N013 C04G H04N 118.2 . . ?
C02E C04G H04N 118.2 . . ?
C04N C04H N01C 106.8(3) . . ?
C04N C04H H04O 126.6 . . ?
N01C C04H H04O 126.6 . . ?
C02Q C04I H04P 109.5 . . ?
C02Q C04I H04Q 109.5 . . ?
H04P C04I H04Q 109.5 . . ?
C02Q C04I H04R 109.5 . . ?
H04P C04I H04R 109.5 . . ?
H04Q C04I H04R 109.5 . . ?
C04Q C04J C02C 121.2(4) . . ?
C04Q C04J H04S 119.4 . . ?
C02C C04J H04S 119.4 . . ?
N00Z C04K C04Z 124.0(4) . . ?
N00Z C04K H04T 118.0 . . ?
C04Z C04K H04T 118.0 . . ?
C02C C04L C05Z 110.5(3) . . ?
C02C C04L C062 110.8(3) . . ?
C05Z C04L C062 111.4(4) . . ?
C02C C04L H04U 108.0 . . ?
C05Z C04L H04U 108.0 . . ?
C062 C04L H04U 108.0 . . ?
C04X C04M C01V 120.7(4) . . ?
C04X C04M H04V 119.6 . . ?
C01V C04M H04V 119.6 . . ?
C04H C04N N01B 106.4(3) . . ?
C04H C04N H04W 126.8 . . ?
N01B C04N H04W 126.8 . . ?
C02Y C04O N01G 107.4(3) . . ?
C02Y C04O H04X 126.3 . . ?
N01G C04O H04X 126.3 . . ?
C05S C04P C02S 117.3(4) . . ?
C05S C04P C06U 120.6(4) . . ?
C02S C04P C06U 122.1(4) . . ?
C04J C04Q C03Y 120.2(4) . . ?
C04J C04Q H04Y 119.9 . . ?
C03Y C04Q H04Y 119.9 . . ?
C05X C04R C05D 111.2(4) . . ?
C05X C04R C065 110.9(3) . . ?
C05D C04R C065 112.0(4) . . ?
C05X C04R H04Z 107.5 . . ?
C05D C04R H04Z 107.5 . . ?
C065 C04R H04Z 107.5 . . ?
C06F C04S C02T 120.9(4) . . ?
C06F C04S H010 119.5 . . ?
C02T C04S H010 119.5 . . ?
N2 C04T C02G 122.1(4) . . ?
N2 C04T C03L 122.3(4) . . ?
C02G C04T C03L 115.6(3) . . ?
C036 C04U C06M 112.9(4) . . ?
C036 C04U C06Y 109.0(4) . . ?
C06M C04U C06Y 111.1(4) . . ?
C036 C04U H011 107.9 . . ?
C06M C04U H011 107.9 . . ?
C06Y C04U H011 107.9 . . ?
N015 C04V H012 109.5 . . ?
N015 C04V H013 109.5 . . ?
H012 C04V H013 109.5 . . ?
N015 C04V H014 109.5 . . ?
H012 C04V H014 109.5 . . ?
H013 C04V H014 109.5 . . ?
N012 C04W C04A 124.3(4) . . ?
N012 C04W H015 117.9 . . ?
C04A C04W H015 117.9 . . ?
C02X C04X C04M 120.2(4) . . ?
C02X C04X H016 119.9 . . ?
C04M C04X H016 119.9 . . ?
C02W C04Y C05C 111.6(3) . . ?
C02W C04Y C06Q 110.6(3) . . ?
C05C C04Y C06Q 110.2(4) . . ?
C02W C04Y H017 108.1 . . ?
C05C C04Y H017 108.1 . . ?
C06Q C04Y H017 108.1 . . ?
C04K C04Z C03T 120.4(4) . . ?
C04K C04Z H018 119.8 . . ?
C03T C04Z H018 119.8 . . ?
C03K C050 C06X 111.2(4) . . ?
C03K C050 C06H 112.4(4) . . ?
C06X C050 C06H 110.2(4) . . ?
C03K C050 H050 107.6 . . ?
C06X C050 H050 107.6 . . ?
C06H C050 H050 107.6 . . ?
C031 C051 H05A 109.5 . . ?
C031 C051 H05B 109.5 . . ?
H05A C051 H05B 109.5 . . ?
C031 C051 H05C 109.5 . . ?
H05A C051 H05C 109.5 . . ?
H05B C051 H05C 109.5 . . ?
C03B C052 H05D 109.5 . . ?
C03B C052 H05E 109.5 . . ?
H05D C052 H05E 109.5 . . ?
C03B C052 H05F 109.5 . . ?
H05D C052 H05F 109.5 . . ?
H05E C052 H05F 109.5 . . ?
C023 C053 C06D 111.8(4) . . ?
C023 C053 C069 111.0(4) . . ?
C06D C053 C069 110.9(4) . . ?
C023 C053 H053 107.6 . . ?
C06D C053 H053 107.6 . . ?
C069 C053 H053 107.6 . . ?
C045 C054 C05G 120.5(4) . . ?
C045 C054 H054 119.7 . . ?
C05G C054 H054 119.7 . . ?
C02P C055 C05L 110.8(3) . . ?
C02P C055 C05W 110.9(3) . . ?
C05L C055 C05W 110.8(3) . . ?
C02P C055 H055 108.1 . . ?
C05L C055 H055 108.1 . . ?
C05W C055 H055 108.1 . . ?
N015 C056 H05G 109.5 . . ?
N015 C056 H05H 109.5 . . ?
H05G C056 H05H 109.5 . . ?
N015 C056 H05I 109.5 . . ?
H05G C056 H05I 109.5 . . ?
H05H C056 H05I 109.5 . . ?
C03Z C057 H05J 109.5 . . ?
C03Z C057 H05K 109.5 . . ?
H05J C057 H05K 109.5 . . ?
C03Z C057 H05L 109.5 . . ?
H05J C057 H05L 109.5 . . ?
H05K C057 H05L 109.5 . . ?
C02T C058 C05R 113.3(4) . . ?
C02T C058 C06N 110.1(3) . . ?
C05R C058 C06N 110.0(4) . . ?
C02T C058 H058 107.8 . . ?
C05R C058 H058 107.8 . . ?
C06N C058 H058 107.8 . . ?
C02Q C059 H05M 109.5 . . ?
C02Q C059 H05N 109.5 . . ?
H05M C059 H05N 109.5 . . ?
C02Q C059 H05O 109.5 . . ?
H05M C059 H05O 109.5 . . ?
H05N C059 H05O 109.5 . . ?
C06E C05A C021 116.8(4) . . ?
C06E C05A C070 120.5(4) . . ?
C021 C05A C070 122.7(4) . . ?
C049 C05B N01A 107.0(3) . . ?
C049 C05B H05P 126.5 . . ?
N01A C05B H05P 126.5 . . ?
C04Y C05C H05Q 109.5 . . ?
C04Y C05C H05R 109.5 . . ?
H05Q C05C H05R 109.5 . . ?
C04Y C05C H05S 109.5 . . ?
H05Q C05C H05S 109.5 . . ?
H05R C05C H05S 109.5 . . ?
C04R C05D H05T 109.5 . . ?
C04R C05D H05U 109.5 . . ?
H05T C05D H05U 109.5 . . ?
C04R C05D H05V 109.5 . . ?
H05T C05D H05V 109.5 . . ?
H05U C05D H05V 109.5 . . ?
N01D C05E H05W 109.5 . . ?
N01D C05E H05X 109.5 . . ?
H05W C05E H05X 109.5 . . ?
N01D C05E H05Y 109.5 . . ?
H05W C05E H05Y 109.5 . . ?
H05X C05E H05Y 109.5 . . ?
N01D C05F H05Z 109.5 . . ?
N01D C05F H019 109.5 . . ?
H05Z C05F H019 109.5 . . ?
N01D C05F H01A 109.5 . . ?
H05Z C05F H01A 109.5 . . ?
H019 C05F H01A 109.5 . . ?
C054 C05G C04D 121.0(4) . . ?
C054 C05G H01B 119.5 . . ?
C04D C05G H01B 119.5 . . ?
N2 C05H H01C 109.5 . . ?
N2 C05H H01D 109.5 . . ?
H01C C05H H01D 109.5 . . ?
N2 C05H H01E 109.5 . . ?
H01C C05H H01E 109.5 . . ?
H01D C05H H01E 109.5 . . ?
C02V C05I H01F 109.5 . . ?
C02V C05I H01G 109.5 . . ?
H01F C05I H01G 109.5 . . ?
C02V C05I H01H 109.5 . . ?
H01F C05I H01H 109.5 . . ?
H01G C05I H01H 109.5 . . ?
C03A C05J H01I 109.5 . . ?
C03A C05J H01J 109.5 . . ?
H01I C05J H01J 109.5 . . ?
C03A C05J H01K 109.5 . . ?
H01I C05J H01K 109.5 . . ?
H01J C05J H01K 109.5 . . ?
C060 C05K C036 120.9(4) . . ?
C060 C05K H01L 119.5 . . ?
C036 C05K H01L 119.5 . . ?
C055 C05L H01M 109.5 . . ?
C055 C05L H01P 109.5 . . ?
H01M C05L H01P 109.5 . . ?
C055 C05L H01R 109.5 . . ?
H01M C05L H01R 109.5 . . ?
H01P C05L H01R 109.5 . . ?
C03B C05M H01S 109.5 . . ?
C03B C05M H01T 109.5 . . ?
H01S C05M H01T 109.5 . . ?
C03B C05M H01U 109.5 . . ?
H01S C05M H01U 109.5 . . ?
H01T C05M H01U 109.5 . . ?
C06G C05N C044 120.6(5) . . ?
C06G C05N H01V 119.7 . . ?
C044 C05N H01V 119.7 . . ?
N01E C05O H01Y 109.5 . . ?
N01E C05O H020 109.5 . . ?
H01Y C05O H020 109.5 . . ?
N01E C05O H021 109.5 . . ?
H01Y C05O H021 109.5 . . ?
H020 C05O H021 109.5 . . ?
C06W C05P C04D 112.7(4) . . ?
C06W C05P C074 111.3(4) . . ?
C04D C05P C074 110.3(4) . . ?
C06W C05P H022 107.4 . . ?
C04D C05P H022 107.4 . . ?
C074 C05P H022 107.4 . . ?
C038 C05Q C063 116.7(4) . . ?
C038 C05Q C064 122.9(4) . . ?
C063 C05Q C064 120.4(4) . . ?
C058 C05R H023 109.5 . . ?
C058 C05R H024 109.5 . . ?
H023 C05R H024 109.5 . . ?
C058 C05R H026 109.5 . . ?
H023 C05R H026 109.5 . . ?
H024 C05R H026 109.5 . . ?
C06I C05S C04P 121.3(4) . . ?
C06I C05S H027 119.3 . . ?
C04P C05S H027 119.3 . . ?
C03R C05T H028 109.5 . . ?
C03R C05T H02A 109.5 . . ?
H028 C05T H02A 109.5 . . ?
C03R C05T H02B 109.5 . . ?
H028 C05T H02B 109.5 . . ?
H02A C05T H02B 109.5 . . ?
N01F C05U H02C 109.5 . . ?
N01F C05U H02F 109.5 . . ?
H02C C05U H02F 109.5 . . ?
N01F C05U H02H 109.5 . . ?
H02C C05U H02H 109.5 . . ?
H02F C05U H02H 109.5 . . ?
C039 C05V H02I 109.5 . . ?
C039 C05V H02M 109.5 . . ?
H02I C05V H02M 109.5 . . ?
C039 C05V H02N 109.5 . . ?
H02I C05V H02N 109.5 . . ?
H02M C05V H02N 109.5 . . ?
C055 C05W H02O 109.5 . . ?
C055 C05W H02P 109.5 . . ?
H02O C05W H02P 109.5 . . ?
C055 C05W H02S 109.5 . . ?
H02O C05W H02S 109.5 . . ?
H02P C05W H02S 109.5 . . ?
C02S C05X C06S 117.1(4) . . ?
C02S C05X C04R 123.0(3) . . ?
C06S C05X C04R 119.9(4) . . ?
C03Z C05Y H02T 109.5 . . ?
C03Z C05Y H02U 109.5 . . ?
H02T C05Y H02U 109.5 . . ?
C03Z C05Y H02W 109.5 . . ?
H02T C05Y H02W 109.5 . . ?
H02U C05Y H02W 109.5 . . ?
C04L C05Z H032 109.5 . . ?
C04L C05Z H036 109.5 . . ?
H032 C05Z H036 109.5 . . ?
C04L C05Z H038 109.5 . . ?
H032 C05Z H038 109.5 . . ?
H036 C05Z H038 109.5 . . ?
C03X C060 C05K 120.3(4) . . ?
C03X C060 H060 119.9 . . ?
C05K C060 H060 119.9 . . ?
C03R C061 H06A 109.5 . . ?
C03R C061 H06B 109.5 . . ?
H06A C061 H06B 109.5 . . ?
C03R C061 H06C 109.5 . . ?
H06A C061 H06C 109.5 . . ?
H06B C061 H06C 109.5 . . ?
C04L C062 H06D 109.5 . . ?
C04L C062 H06E 109.5 . . ?
H06D C062 H06E 109.5 . . ?
C04L C062 H06F 109.5 . . ?
H06D C062 H06F 109.5 . . ?
H06E C062 H06F 109.5 . . ?
C06G C063 C05Q 120.9(5) . . ?
C06G C063 H063 119.5 . . ?
C05Q C063 H063 119.5 . . ?
C05Q C064 C072 111.3(4) . . ?
C05Q C064 C071 113.4(4) . . ?
C072 C064 C071 109.7(4) . . ?
C05Q C064 H064 107.4 . . ?
C072 C064 H064 107.4 . . ?
C071 C064 H064 107.4 . . ?
C04R C065 H06G 109.5 . . ?
C04R C065 H06H 109.5 . . ?
H06G C065 H06H 109.5 . . ?
C04R C065 H06I 109.5 . . ?
H06G C065 H06I 109.5 . . ?
H06H C065 H06I 109.5 . . ?
N2 C066 H06J 109.5 . . ?
N2 C066 H06K 109.5 . . ?
H06J C066 H06K 109.5 . . ?
N2 C066 H06L 109.5 . . ?
H06J C066 H06L 109.5 . . ?
H06K C066 H06L 109.5 . . ?
N01E C067 H06M 109.5 . . ?
N01E C067 H06N 109.5 . . ?
H06M C067 H06N 109.5 . . ?
N01E C067 H06O 109.5 . . ?
H06M C067 H06O 109.5 . . ?
H06N C067 H06O 109.5 . . ?
C053 C069 H06P 109.5 . . ?
C053 C069 H06Q 109.5 . . ?
H06P C069 H06Q 109.5 . . ?
C053 C069 H06R 109.5 . . ?
H06P C069 H06R 109.5 . . ?
H06Q C069 H06R 109.5 . . ?
C04F C06A H06S 109.5 . . ?
C04F C06A H06T 109.5 . . ?
H06S C06A H06T 109.5 . . ?
C04F C06A H06U 109.5 . . ?
H06S C06A H06U 109.5 . . ?
H06T C06A H06U 109.5 . . ?
N01F C06B H06V 109.5 . . ?
N01F C06B H06W 109.5 . . ?
H06V C06B H06W 109.5 . . ?
N01F C06B H06X 109.5 . . ?
H06V C06B H06X 109.5 . . ?
H06W C06B H06X 109.5 . . ?
C048 C06C H06Y 109.5 . . ?
C048 C06C H06Z 109.5 . . ?
H06Y C06C H06Z 109.5 . . ?
C048 C06C H03E 109.5 . . ?
H06Y C06C H03E 109.5 . . ?
H06Z C06C H03E 109.5 . . ?
C053 C06D H03K 109.5 . . ?
C053 C06D H03P 109.5 . . ?
H03K C06D H03P 109.5 . . ?
C053 C06D H03T 109.5 . . ?
H03K C06D H03T 109.5 . . ?
H03P C06D H03T 109.5 . . ?
C06F C06E C05A 121.2(4) . . ?
C06F C06E H040 119.4 . . ?
C05A C06E H040 119.4 . . ?
C06E C06F C04S 120.6(4) . . ?
C06E C06F H043 119.7 . . ?
C04S C06F H043 119.7 . . ?
C063 C06G C05N 120.9(4) . . ?
C063 C06G H044 119.5 . . ?
C05N C06G H044 119.5 . . ?
C050 C06H H046 109.5 . . ?
C050 C06H H051 109.5 . . ?
H046 C06H H051 109.5 . . ?
C050 C06H H052 109.5 . . ?
H046 C06H H052 109.5 . . ?
H051 C06H H052 109.5 . . ?
C06S C06I C05S 119.5(4) . . ?
C06S C06I H056 120.3 . . ?
C05S C06I H056 120.3 . . ?
C04F C06J H057 109.5 . . ?
C04F C06J H059 109.5 . . ?
H057 C06J H059 109.5 . . ?
C04F C06J H061 109.5 . . ?
H057 C06J H061 109.5 . . ?
H059 C06J H061 109.5 . . ?
C03A C06K H062 109.5 . . ?
C03A C06K H065 109.5 . . ?
H062 C06K H065 109.5 . . ?
C03A C06K H066 109.5 . . ?
H062 C06K H066 109.5 . . ?
H065 C06K H066 109.5 . . ?
C031 C06L H067 109.5 . . ?
C031 C06L H068 109.5 . . ?
H067 C06L H068 109.5 . . ?
C031 C06L H069 109.5 . . ?
H067 C06L H069 109.5 . . ?
H068 C06L H069 109.5 . . ?
C04U C06M H070 109.5 . . ?
C04U C06M H071 109.5 . . ?
H070 C06M H071 109.5 . . ?
C04U C06M H072 109.5 . . ?
H070 C06M H072 109.5 . . ?
H071 C06M H072 109.5 . . ?
C058 C06N H073 109.5 . . ?
C058 C06N H074 109.5 . . ?
H073 C06N H074 109.5 . . ?
C058 C06N H075 109.5 . . ?
H073 C06N H075 109.5 . . ?
H074 C06N H075 109.5 . . ?
C02V C06O H076 109.5 . . ?
C02V C06O H077 109.5 . . ?
H076 C06O H077 109.5 . . ?
C02V C06O H078 109.5 . . ?
H076 C06O H078 109.5 . . ?
H077 C06O H078 109.5 . . ?
N1 C06P H079 109.5 . . ?
N1 C06P H07A 109.5 . . ?
H079 C06P H07A 109.5 . . ?
N1 C06P H07B 109.5 . . ?
H079 C06P H07B 109.5 . . ?
H07A C06P H07B 109.5 . . ?
C04Y C06Q H07C 109.5 . . ?
C04Y C06Q H07D 109.5 . . ?
H07C C06Q H07D 109.5 . . ?
C04Y C06Q H07E 109.5 . . ?
H07C C06Q H07E 109.5 . . ?
H07D C06Q H07E 109.5 . . ?
C06I C06S C05X 121.7(4) . . ?
C06I C06S H07F 119.1 . . ?
C05X C06S H07F 119.1 . . ?
N1 C06T H07G 109.5 . . ?
N1 C06T H07H 109.5 . . ?
H07G C06T H07H 109.5 . . ?
N1 C06T H07I 109.5 . . ?
H07G C06T H07I 109.5 . . ?
H07H C06T H07I 109.5 . . ?
C07C C06U C04P 112.2(5) . . ?
C07C C06U C077 111.9(5) . . ?
C04P C06U C077 111.3(5) . . ?
C07C C06U H07J 107.1 . . ?
C04P C06U H07J 107.1 . . ?
C077 C06U H07J 107.1 . . ?
C048 C06V H07K 109.5 . . ?
C048 C06V H07L 109.5 . . ?
H07K C06V H07L 109.5 . . ?
C048 C06V H07M 109.5 . . ?
H07K C06V H07M 109.5 . . ?
H07L C06V H07M 109.5 . . ?
C05P C06W H07N 109.5 . . ?
C05P C06W H07O 109.5 . . ?
H07N C06W H07O 109.5 . . ?
C05P C06W H07P 109.5 . . ?
H07N C06W H07P 109.5 . . ?
H07O C06W H07P 109.5 . . ?
C050 C06X H07Q 109.5 . . ?
C050 C06X H07R 109.5 . . ?
H07Q C06X H07R 109.5 . . ?
C050 C06X H07S 109.5 . . ?
H07Q C06X H07S 109.5 . . ?
H07R C06X H07S 109.5 . . ?
C04U C06Y H07T 109.5 . . ?
C04U C06Y H07U 109.5 . . ?
H07T C06Y H07U 109.5 . . ?
C04U C06Y H07V 109.5 . . ?
H07T C06Y H07V 109.5 . . ?
H07U C06Y H07V 109.5 . . ?
C04C C06Z H07W 109.5 . . ?
C04C C06Z H07X 109.5 . . ?
H07W C06Z H07X 109.5 . . ?
C04C C06Z H07Y 109.5 . . ?
H07W C06Z H07Y 109.5 . . ?
H07X C06Z H07Y 109.5 . . ?
C05A C070 C079 111.1(6) . . ?
C05A C070 C075 111.3(4) . . ?
C079 C070 C075 111.3(5) . . ?
C05A C070 H07Z 107.6 . . ?
C079 C070 H07Z 107.6 . . ?
C075 C070 H07Z 107.6 . . ?
C064 C071 H080 109.5 . . ?
C064 C071 H081 109.5 . . ?
H080 C071 H081 109.5 . . ?
C064 C071 H082 109.5 . . ?
H080 C071 H082 109.5 . . ?
H081 C071 H082 109.5 . . ?
C064 C072 H083 109.5 . . ?
C064 C072 H084 109.5 . . ?
H083 C072 H084 109.5 . . ?
C064 C072 H085 109.5 . . ?
H083 C072 H085 109.5 . . ?
H084 C072 H085 109.5 . . ?
C05P C074 H086 109.5 . . ?
C05P C074 H087 109.5 . . ?
H086 C074 H087 109.5 . . ?
C05P C074 H088 109.5 . . ?
H086 C074 H088 109.5 . . ?
H087 C074 H088 109.5 . . ?
C070 C075 H089 109.5 . . ?
C070 C075 H08A 109.5 . . ?
H089 C075 H08A 109.5 . . ?
C070 C075 H08B 109.5 . . ?
H089 C075 H08B 109.5 . . ?
H08A C075 H08B 109.5 . . ?
C04C C076 H08C 109.5 . . ?
C04C C076 H08D 109.5 . . ?
H08C C076 H08D 109.5 . . ?
C04C C076 H08E 109.5 . . ?
H08C C076 H08E 109.5 . . ?
H08D C076 H08E 109.5 . . ?
C06U C077 H08F 109.5 . . ?
C06U C077 H08G 109.5 . . ?
H08F C077 H08G 109.5 . . ?
C06U C077 H08H 109.5 . . ?
H08F C077 H08H 109.5 . . ?
H08G C077 H08H 109.5 . . ?
C070 C079 H08I 109.5 . . ?
C070 C079 H08J 109.5 . . ?
H08I C079 H08J 109.5 . . ?
C070 C079 H08K 109.5 . . ?
H08I C079 H08K 109.5 . . ?
H08J C079 H08K 109.5 . . ?
C06U C07C H08L 109.5 . . ?
C06U C07C H08M 109.5 . . ?
H08L C07C H08M 109.5 . . ?
C06U C07C H08N 109.5 . . ?
H08L C07C H08N 109.5 . . ?
H08M C07C H08N 109.5 . . ?
C6_1 C1_1 C2_1 120.0 . . ?
C6_1 C1_1 C7_1 120.0 . . ?
C2_1 C1_1 C7_1 120.0 . . ?
C1_1 C2_1 C3_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C1_1 C6_1 C5_1 120.0 . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C1_1 C7_1 H7A_1 109.5 . . ?
C1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 C7_2 120.0 . . ?
C6_2 C1_2 C7_2 120.0 . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?
C1_2 C7_2 H7A_2 109.5 . . ?
C1_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C1_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C6_10 C1_10 C2_10 121.4(6) . . ?
C6_10 C1_10 C7_10 121.2(7) . . ?
C2_10 C1_10 C7_10 117.3(6) . . ?
C3_10 C2_10 C1_10 118.1 . . ?
C3_10 C2_10 H2_10 121.0 . . ?
C1_10 C2_10 H2_10 121.0 . . ?
C2_10 C3_10 C4_10 118.8(5) . . ?
C2_10 C3_10 H3_10 120.6 . . ?
C4_10 C3_10 H3_10 120.6 . . ?
C5_10 C4_10 C3_10 121.0(7) . . ?
C5_10 C4_10 H4_10 119.5 . . ?
C3_10 C4_10 H4_10 119.5 . . ?
C6_10 C5_10 C4_10 118.6(8) . . ?
C6_10 C5_10 H5_10 120.7 . . ?
C4_10 C5_10 H5_10 120.7 . . ?
C1_10 C6_10 C5_10 121.9(8) . . ?
C1_10 C6_10 H6_10 119.1 . . ?
C5_10 C6_10 H6_10 119.1 . . ?
C1_10 C7_10 H7A_10 109.5 . . ?
C1_10 C7_10 H7B_10 109.5 . . ?
H7A_10 C7_10 H7B_10 109.5 . . ?
C1_10 C7_10 H7C_10 109.5 . . ?
H7A_10 C7_10 H7C_10 109.5 . . ?
H7B_10 C7_10 H7C_10 109.5 . . ?
C2_11 C1_11 C6_11 111.3(11) . . ?
C2_11 C1_11 C7_11 128.1(11) . . ?
C6_11 C1_11 C7_11 120.4(12) . . ?
C3_11 C2_11 C1_11 128.2 . . ?
C3_11 C2_11 H2_11 115.9 . . ?
C1_11 C2_11 H2_11 115.9 . . ?
C2_11 C3_11 C4_11 112.5(11) . . ?
C2_11 C3_11 H3_11 123.7 . . ?
C4_11 C3_11 H3_11 123.7 . . ?
C5_11 C4_11 C3_11 119.0(17) . . ?
C5_11 C4_11 H4_11 120.5 . . ?
C3_11 C4_11 H4_11 120.5 . . ?
C4_11 C5_11 C6_11 122(2) . . ?
C4_11 C5_11 H5_11 119.1 . . ?
C6_11 C5_11 H5_11 119.1 . . ?
C5_11 C6_11 C1_11 126.7(17) . . ?
C5_11 C6_11 H6_11 116.6 . . ?
C1_11 C6_11 H6_11 116.6 . . ?
C1_11 C7_11 H7A_11 109.5 . . ?
C1_11 C7_11 H7B_11 109.5 . . ?
H7A_11 C7_11 H7B_11 109.5 . . ?
C1_11 C7_11 H7C_11 109.5 . . ?
H7A_11 C7_11 H7C_11 109.5 . . ?
H7B_11 C7_11 H7C_11 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W001 N00V 2.216(3) . ?
W001 C02M 2.230(3) . ?
W001 Cl0D 2.3310(8) . ?
W001 Cl0I 2.3487(9) . ?
W001 Cl0A 2.3546(8) . ?
W001 Cl08 2.3563(8) . ?
N1 C046 1.352(5) . ?
N1 C06P 1.450(6) . ?
N1 C06T 1.452(6) . ?
N2 C04T 1.344(5) . ?
N2 C05H 1.447(6) . ?
N2 C066 1.455(6) . ?
W002 N00W 2.218(3) . ?
W002 C027 2.239(3) . ?
W002 Cl0P 2.3275(9) . ?
W002 Cl0H 2.3378(8) . ?
W002 Cl0U 2.3434(10) . ?
W002 Cl07 2.3603(8) . ?
W003 N011 2.208(3) . ?
W003 C02A 2.233(3) . ?
W003 Cl0M 2.3340(9) . ?
W003 Cl0T 2.3504(9) . ?
W003 Cl0J 2.3524(9) . ?
W003 Cl0Q 2.3543(9) . ?
W004 N013 2.216(3) . ?
W004 C026 2.224(3) . ?
W004 Cl0C 2.3318(8) . ?
W004 Cl0F 2.3466(9) . ?
W004 Cl0K 2.3515(8) . ?
W004 Cl0G 2.3603(9) . ?
W005 N012 2.219(3) . ?
W005 C02B 2.225(3) . ?
W005 Cl0L 2.3292(9) . ?
W005 Cl0S 2.3477(9) . ?
W005 Cl0O 2.3503(9) . ?
W005 Cl0N 2.3583(9) . ?
W006 N00Z 2.212(3) . ?
W006 C03P 2.218(3) . ?
W006 Cl0B 2.3310(8) . ?
W006 Cl0E 2.3482(8) . ?
W006 Cl0R 2.3522(9) . ?
W006 Cl09 2.3582(9) . ?
N00V C03G 1.350(4) . ?
N00V C03N 1.357(4) . ?
N00W C02R 1.345(5) . ?
N00W C03F 1.357(5) . ?
N00X C02B 1.372(5) . ?
N00X C02Y 1.393(4) . ?
N00X C01S 1.445(5) . ?
N00Y C02A 1.370(4) . ?
N00Y C03H 1.399(4) . ?
N00Y C01I 1.449(5) . ?
N00Z C04K 1.347(5) . ?
N00Z C02D 1.356(5) . ?
N010 C026 1.370(4) . ?
N010 C01X 1.380(5) . ?
N010 C024 1.458(4) . ?
N011 C037 1.343(5) . ?
N011 C03W 1.349(5) . ?
N012 C03V 1.340(5) . ?
N012 C04W 1.344(5) . ?
N013 C030 1.345(5) . ?
N013 C04G 1.354(5) . ?
N014 C02A 1.375(4) . ?
N014 C01N 1.386(4) . ?
N014 C01L 1.454(4) . ?
N015 C03T 1.348(5) . ?
N015 C056 1.455(5) . ?
N015 C04V 1.459(5) . ?
N016 C03P 1.378(5) . ?
N016 C049 1.382(5) . ?
N016 C02S 1.457(5) . ?
N017 C027 1.372(4) . ?
N017 C034 1.383(5) . ?
N017 C02U 1.457(5) . ?
N018 C027 1.376(5) . ?
N018 C03I 1.397(5) . ?
N018 C032 1.447(4) . ?
N019 C026 1.377(4) . ?
N019 C01Q 1.387(4) . ?
N019 C01P 1.448(4) . ?
N01A C03P 1.369(5) . ?
N01A C05B 1.387(5) . ?
N01A C038 1.454(5) . ?
N01B C02M 1.370(5) . ?
N01B C04N 1.385(5) . ?
N01B C021 1.456(5) . ?
N01C C02M 1.367(5) . ?
N01C C04H 1.386(5) . ?
N01C C01R 1.453(5) . ?
N01D C028 1.340(5) . ?
N01D C05F 1.455(5) . ?
N01D C05E 1.457(5) . ?
N01E C03E 1.348(5) . ?
N01E C05O 1.453(6) . ?
N01E C067 1.456(6) . ?
N01F C022 1.354(5) . ?
N01F C06B 1.451(6) . ?
N01F C05U 1.454(6) . ?
N01G C02B 1.374(4) . ?
N01G C04O 1.391(5) . ?
N01G C01M 1.454(5) . ?
C01I C01K 1.400(5) . ?
C01I C02I 1.402(6) . ?
C01K C03C 1.401(5) . ?
C01K C039 1.517(6) . ?
C01L C02P 1.393(5) . ?
C01L C02N 1.401(5) . ?
C01M C01V 1.393(5) . ?
C01M C02F 1.398(5) . ?
C01N C03H 1.332(5) . ?
C01N H01N 0.9500 . ?
C01O C03M 1.387(6) . ?
C01O C02N 1.400(5) . ?
C01O H01O 0.9500 . ?
C01P C01Y 1.394(5) . ?
C01P C02C 1.405(5) . ?
C01Q C01X 1.342(5) . ?
C01Q H01Q 0.9500 . ?
C01R C02W 1.391(5) . ?
C01R C04D 1.406(6) . ?
C01S C020 1.400(5) . ?
C01S C01U 1.404(5) . ?
C01T C024 1.391(5) . ?
C01T C04E 1.393(5) . ?
C01T C03A 1.523(5) . ?
C01U C041 1.397(6) . ?
C01U C03Z 1.515(6) . ?
C01V C04M 1.402(5) . ?
C01V C03O 1.521(5) . ?
C01W C03J 1.390(6) . ?
C01W C02I 1.398(5) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01Y C03Y 1.386(5) . ?
C01Y C048 1.521(5) . ?
C01Z C03N 1.379(5) . ?
C01Z C028 1.410(5) . ?
C01Z H01Z 0.9500 . ?
C020 C025 1.402(5) . ?
C020 C02V 1.515(5) . ?
C021 C05A 1.393(6) . ?
C021 C02T 1.394(6) . ?
C022 C02E 1.402(6) . ?
C022 C035 1.415(6) . ?
C023 C03Q 1.392(5) . ?
C023 C024 1.402(5) . ?
C023 C053 1.512(6) . ?
C025 C02K 1.379(6) . ?
C025 H025 0.9500 . ?
C028 C029 1.424(5) . ?
C029 C03G 1.371(5) . ?
C029 H029 0.9500 . ?
C02C C04J 1.390(5) . ?
C02C C04L 1.519(5) . ?
C02D C03S 1.377(5) . ?
C02D H02D 0.9500 . ?
C02E C04G 1.377(5) . ?
C02E H02E 0.9500 . ?
C02F C02X 1.393(6) . ?
C02F C04C 1.522(6) . ?
C02G C03W 1.373(5) . ?
C02G C04T 1.416(6) . ?
C02G H02G 0.9500 . ?
C02H C02Z 1.393(5) . ?
C02H C032 1.399(5) . ?
C02H C031 1.520(5) . ?
C02I C03B 1.521(5) . ?
C02J C02R 1.382(5) . ?
C02J C03E 1.410(5) . ?
C02J H02J 0.9500 . ?
C02K C041 1.382(6) . ?
C02K H02K 0.9500 . ?
C02L C042 1.382(6) . ?
C02L C02Z 1.386(6) . ?
C02L H02L 0.9500 . ?
C02N C02Q 1.518(5) . ?
C02O C032 1.393(5) . ?
C02O C042 1.395(5) . ?
C02O C03R 1.521(5) . ?
C02P C03D 1.400(5) . ?
C02P C055 1.514(5) . ?
C02Q C04I 1.517(5) . ?
C02Q C059 1.530(5) . ?
C02Q H02Q 1.0000 . ?
C02R H02R 0.9500 . ?
C02S C05X 1.387(6) . ?
C02S C04P 1.394(6) . ?
C02T C04S 1.401(6) . ?
C02T C058 1.510(6) . ?
C02U C036 1.393(6) . ?
C02U C03K 1.394(6) . ?
C02V C05I 1.531(6) . ?
C02V C06O 1.536(6) . ?
C02V H02V 1.0000 . ?
C02W C045 1.401(5) . ?
C02W C04Y 1.519(6) . ?
C02X C04X 1.380(6) . ?
C02X H02X 0.9500 . ?
C02Y C04O 1.326(6) . ?
C02Y H02Y 0.9500 . ?
C02Z H02Z 0.9500 . ?
C030 C035 1.370(5) . ?
C030 H030 0.9500 . ?
C031 C051 1.524(5) . ?
C031 C06L 1.532(6) . ?
C031 H031 1.0000 . ?
C033 C03F 1.363(5) . ?
C033 C03E 1.415(6) . ?
C033 H033 0.9500 . ?
C034 C03I 1.339(6) . ?
C034 H034 0.9500 . ?
C035 H035 0.9500 . ?
C036 C05K 1.393(6) . ?
C036 C04U 1.516(6) . ?
C037 C03L 1.379(5) . ?
C037 H037 0.9500 . ?
C038 C044 1.394(6) . ?
C038 C05Q 1.396(6) . ?
C039 C05V 1.530(6) . ?
C039 C040 1.534(5) . ?
C039 H039 1.0000 . ?
C03A C05J 1.529(6) . ?
C03A C06K 1.534(6) . ?
C03A H03A 1.0000 . ?
C03B C052 1.530(6) . ?
C03B C05M 1.535(6) . ?
C03B H03B 1.0000 . ?
C03C C03J 1.375(6) . ?
C03C H03C 0.9500 . ?
C03D C03M 1.386(6) . ?
C03D H03D 0.9500 . ?
C03F H03F 0.9500 . ?
C03G H03G 0.9500 . ?
C03H H03H 0.9500 . ?
C03I H03I 0.9500 . ?
C03J H03J 0.9500 . ?
C03K C03X 1.398(6) . ?
C03K C050 1.520(7) . ?
C03L C04T 1.416(6) . ?
C03L H03L 0.9500 . ?
C03M H03M 0.9500 . ?
C03N H03N 0.9500 . ?
C03O C04B 1.529(5) . ?
C03O C043 1.535(5) . ?
C03O H03O 1.0000 . ?
C03Q C03U 1.389(6) . ?
C03Q H03Q 0.9500 . ?
C03R C05T 1.534(6) . ?
C03R C061 1.539(6) . ?
C03R H03R 1.0000 . ?
C03S C03T 1.406(5) . ?
C03S H03S 0.9500 . ?
C03T C04Z 1.415(5) . ?
C03U C04E 1.383(6) . ?
C03U H03U 0.9500 . ?
C03V C047 1.380(5) . ?
C03V H03V 0.9500 . ?
C03W H03W 0.9500 . ?
C03X C060 1.375(8) . ?
C03X H03X 0.9500 . ?
C03Y C04Q 1.387(6) . ?
C03Y H03Y 0.9500 . ?
C03Z C057 1.525(6) . ?
C03Z C05Y 1.543(6) . ?
C03Z H03Z 1.0000 . ?
C040 H04A 0.9800 . ?
C040 H04B 0.9800 . ?
C040 H04C 0.9800 . ?
C041 H041 0.9500 . ?
C042 H042 0.9500 . ?
C043 H04D 0.9800 . ?
C043 H04E 0.9800 . ?
C043 H04F 0.9800 . ?
C044 C05N 1.407(6) . ?
C044 C04F 1.517(6) . ?
C045 C054 1.382(7) . ?
C045 H045 0.9500 . ?
C046 C047 1.410(6) . ?
C046 C04A 1.416(6) . ?
C047 H047 0.9500 . ?
C048 C06V 1.524(7) . ?
C048 C06C 1.534(6) . ?
C048 H048 1.0000 . ?
C049 C05B 1.332(6) . ?
C049 H049 0.9500 . ?
C04A C04W 1.377(5) . ?
C04A H04G 0.9500 . ?
C04B H04H 0.9800 . ?
C04B H04I 0.9800 . ?
C04B H04J 0.9800 . ?
C04C C06Z 1.521(6) . ?
C04C C076 1.522(6) . ?
C04C H04K 1.0000 . ?
C04D C05G 1.399(6) . ?
C04D C05P 1.524(6) . ?
C04E H04L 0.9500 . ?
C04F C06A 1.534(6) . ?
C04F C06J 1.545(6) . ?
C04F H04M 1.0000 . ?
C04G H04N 0.9500 . ?
C04H C04N 1.345(6) . ?
C04H H04O 0.9500 . ?
C04I H04P 0.9800 . ?
C04I H04Q 0.9800 . ?
C04I H04R 0.9800 . ?
C04J C04Q 1.382(6) . ?
C04J H04S 0.9500 . ?
C04K C04Z 1.370(5) . ?
C04K H04T 0.9500 . ?
C04L C05Z 1.535(6) . ?
C04L C062 1.535(6) . ?
C04L H04U 1.0000 . ?
C04M C04X 1.382(6) . ?
C04M H04V 0.9500 . ?
C04N H04W 0.9500 . ?
C04O H04X 0.9500 . ?
C04P C05S 1.392(6) . ?
C04P C06U 1.519(7) . ?
C04Q H04Y 0.9500 . ?
C04R C05X 1.509(6) . ?
C04R C05D 1.535(6) . ?
C04R C065 1.536(6) . ?
C04R H04Z 1.0000 . ?
C04S C06F 1.381(7) . ?
C04S H010 0.9500 . ?
C04U C06M 1.524(7) . ?
C04U C06Y 1.533(6) . ?
C04U H011 1.0000 . ?
C04V H012 0.9800 . ?
C04V H013 0.9800 . ?
C04V H014 0.9800 . ?
C04W H015 0.9500 . ?
C04X H016 0.9500 . ?
C04Y C05C 1.529(6) . ?
C04Y C06Q 1.541(6) . ?
C04Y H017 1.0000 . ?
C04Z H018 0.9500 . ?
C050 C06X 1.534(7) . ?
C050 C06H 1.535(6) . ?
C050 H050 1.0000 . ?
C051 H05A 0.9800 . ?
C051 H05B 0.9800 . ?
C051 H05C 0.9800 . ?
C052 H05D 0.9800 . ?
C052 H05E 0.9800 . ?
C052 H05F 0.9800 . ?
C053 C06D 1.529(6) . ?
C053 C069 1.537(6) . ?
C053 H053 1.0000 . ?
C054 C05G 1.384(7) . ?
C054 H054 0.9500 . ?
C055 C05L 1.532(5) . ?
C055 C05W 1.534(6) . ?
C055 H055 1.0000 . ?
C056 H05G 0.9800 . ?
C056 H05H 0.9800 . ?
C056 H05I 0.9800 . ?
C057 H05J 0.9800 . ?
C057 H05K 0.9800 . ?
C057 H05L 0.9800 . ?
C058 C05R 1.520(6) . ?
C058 C06N 1.528(6) . ?
C058 H058 1.0000 . ?
C059 H05M 0.9800 . ?
C059 H05N 0.9800 . ?
C059 H05O 0.9800 . ?
C05A C06E 1.390(7) . ?
C05A C070 1.510(7) . ?
C05B H05P 0.9500 . ?
C05C H05Q 0.9800 . ?
C05C H05R 0.9800 . ?
C05C H05S 0.9800 . ?
C05D H05T 0.9800 . ?
C05D H05U 0.9800 . ?
C05D H05V 0.9800 . ?
C05E H05W 0.9800 . ?
C05E H05X 0.9800 . ?
C05E H05Y 0.9800 . ?
C05F H05Z 0.9800 . ?
C05F H019 0.9800 . ?
C05F H01A 0.9800 . ?
C05G H01B 0.9500 . ?
C05H H01C 0.9800 . ?
C05H H01D 0.9800 . ?
C05H H01E 0.9800 . ?
C05I H01F 0.9800 . ?
C05I H01G 0.9800 . ?
C05I H01H 0.9800 . ?
C05J H01I 0.9800 . ?
C05J H01J 0.9800 . ?
C05J H01K 0.9800 . ?
C05K C060 1.388(7) . ?
C05K H01L 0.9500 . ?
C05L H01M 0.9800 . ?
C05L H01P 0.9800 . ?
C05L H01R 0.9800 . ?
C05M H01S 0.9800 . ?
C05M H01T 0.9800 . ?
C05M H01U 0.9800 . ?
C05N C06G 1.381(7) . ?
C05N H01V 0.9500 . ?
C05O H01Y 0.9800 . ?
C05O H020 0.9800 . ?
C05O H021 0.9800 . ?
C05P C06W 1.516(7) . ?
C05P C074 1.533(7) . ?
C05P H022 1.0000 . ?
C05Q C063 1.403(6) . ?
C05Q C064 1.522(7) . ?
C05R H023 0.9800 . ?
C05R H024 0.9800 . ?
C05R H026 0.9800 . ?
C05S C06I 1.389(7) . ?
C05S H027 0.9500 . ?
C05T H028 0.9800 . ?
C05T H02A 0.9800 . ?
C05T H02B 0.9800 . ?
C05U H02C 0.9800 . ?
C05U H02F 0.9800 . ?
C05U H02H 0.9800 . ?
C05V H02I 0.9800 . ?
C05V H02M 0.9800 . ?
C05V H02N 0.9800 . ?
C05W H02O 0.9800 . ?
C05W H02P 0.9800 . ?
C05W H02S 0.9800 . ?
C05X C06S 1.401(6) . ?
C05Y H02T 0.9800 . ?
C05Y H02U 0.9800 . ?
C05Y H02W 0.9800 . ?
C05Z H032 0.9800 . ?
C05Z H036 0.9800 . ?
C05Z H038 0.9800 . ?
C060 H060 0.9500 . ?
C061 H06A 0.9800 . ?
C061 H06B 0.9800 . ?
C061 H06C 0.9800 . ?
C062 H06D 0.9800 . ?
C062 H06E 0.9800 . ?
C062 H06F 0.9800 . ?
C063 C06G 1.379(8) . ?
C063 H063 0.9500 . ?
C064 C072 1.527(7) . ?
C064 C071 1.535(7) . ?
C064 H064 1.0000 . ?
C065 H06G 0.9800 . ?
C065 H06H 0.9800 . ?
C065 H06I 0.9800 . ?
C066 H06J 0.9800 . ?
C066 H06K 0.9800 . ?
C066 H06L 0.9800 . ?
C067 H06M 0.9800 . ?
C067 H06N 0.9800 . ?
C067 H06O 0.9800 . ?
C069 H06P 0.9800 . ?
C069 H06Q 0.9800 . ?
C069 H06R 0.9800 . ?
C06A H06S 0.9800 . ?
C06A H06T 0.9800 . ?
C06A H06U 0.9800 . ?
C06B H06V 0.9800 . ?
C06B H06W 0.9800 . ?
C06B H06X 0.9800 . ?
C06C H06Y 0.9800 . ?
C06C H06Z 0.9800 . ?
C06C H03E 0.9800 . ?
C06D H03K 0.9800 . ?
C06D H03P 0.9800 . ?
C06D H03T 0.9800 . ?
C06E C06F 1.377(8) . ?
C06E H040 0.9500 . ?
C06F H043 0.9500 . ?
C06G H044 0.9500 . ?
C06H H046 0.9800 . ?
C06H H051 0.9800 . ?
C06H H052 0.9800 . ?
C06I C06S 1.370(7) . ?
C06I H056 0.9500 . ?
C06J H057 0.9800 . ?
C06J H059 0.9800 . ?
C06J H061 0.9800 . ?
C06K H062 0.9800 . ?
C06K H065 0.9800 . ?
C06K H066 0.9800 . ?
C06L H067 0.9800 . ?
C06L H068 0.9800 . ?
C06L H069 0.9800 . ?
C06M H070 0.9800 . ?
C06M H071 0.9800 . ?
C06M H072 0.9800 . ?
C06N H073 0.9800 . ?
C06N H074 0.9800 . ?
C06N H075 0.9800 . ?
C06O H076 0.9800 . ?
C06O H077 0.9800 . ?
C06O H078 0.9800 . ?
C06P H079 0.9800 . ?
C06P H07A 0.9800 . ?
C06P H07B 0.9800 . ?
C06Q H07C 0.9800 . ?
C06Q H07D 0.9800 . ?
C06Q H07E 0.9800 . ?
C06S H07F 0.9500 . ?
C06T H07G 0.9800 . ?
C06T H07H 0.9800 . ?
C06T H07I 0.9800 . ?
C06U C07C 1.515(8) . ?
C06U C077 1.532(9) . ?
C06U H07J 1.0000 . ?
C06V H07K 0.9800 . ?
C06V H07L 0.9800 . ?
C06V H07M 0.9800 . ?
C06W H07N 0.9800 . ?
C06W H07O 0.9800 . ?
C06W H07P 0.9800 . ?
C06X H07Q 0.9800 . ?
C06X H07R 0.9800 . ?
C06X H07S 0.9800 . ?
C06Y H07T 0.9800 . ?
C06Y H07U 0.9800 . ?
C06Y H07V 0.9800 . ?
C06Z H07W 0.9800 . ?
C06Z H07X 0.9800 . ?
C06Z H07Y 0.9800 . ?
C070 C079 1.523(9) . ?
C070 C075 1.531(8) . ?
C070 H07Z 1.0000 . ?
C071 H080 0.9800 . ?
C071 H081 0.9800 . ?
C071 H082 0.9800 . ?
C072 H083 0.9800 . ?
C072 H084 0.9800 . ?
C072 H085 0.9800 . ?
C074 H086 0.9800 . ?
C074 H087 0.9800 . ?
C074 H088 0.9800 . ?
C075 H089 0.9800 . ?
C075 H08A 0.9800 . ?
C075 H08B 0.9800 . ?
C076 H08C 0.9800 . ?
C076 H08D 0.9800 . ?
C076 H08E 0.9800 . ?
C077 H08F 0.9800 . ?
C077 H08G 0.9800 . ?
C077 H08H 0.9800 . ?
C079 H08I 0.9800 . ?
C079 H08J 0.9800 . ?
C079 H08K 0.9800 . ?
C07C H08L 0.9800 . ?
C07C H08M 0.9800 . ?
C07C H08N 0.9800 . ?
C1_1 C6_1 1.4000 . ?
C1_1 C2_1 1.4000 . ?
C1_1 C7_1 1.5200 . ?
C2_1 C3_1 1.4000 . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.4000 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.4000 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.4000 . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C1_2 C2_2 1.4000 . ?
C1_2 C6_2 1.4000 . ?
C1_2 C7_2 1.5199 . ?
C2_2 C3_2 1.4000 . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.4000 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.4000 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3999 . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C1_10 C6_10 1.354(13) . ?
C1_10 C2_10 1.4000 . ?
C1_10 C7_10 1.538(10) . ?
C2_10 C3_10 1.3847 . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.424(10) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.377(12) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.356(15) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
C7_10 H7A_10 0.9800 . ?
C7_10 H7B_10 0.9800 . ?
C7_10 H7C_10 0.9800 . ?
C1_11 C2_11 1.4000 . ?
C1_11 C6_11 1.40(2) . ?
C1_11 C7_11 1.459(18) . ?
C2_11 C3_11 1.3944 . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.54(3) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.33(3) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.33(3) . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C7_11 H7A_11 0.9800 . ?
C7_11 H7B_11 0.9800 . ?
C7_11 H7C_11 0.9800 . ?
