#------------------------------------------------------------------------------
#$Date: 2021-02-04 02:34:50 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135568.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_4135568
loop_
_publ_author_name
'Jakhar, Vineet'
'Pal, Digvijayee'
'Ghiviriga, Ion'
'Abboud, Khalil A.'
'Lester, Daniel W.'
'Sumerlin, Brent S.'
'Veige, Adam S.'
_publ_section_title
;
 Tethered Tungsten-Alkylidenes for the Synthesis of Cyclic Polynorbornene
 via Ring Expansion Metathesis: Unprecedented Stereoselectivity and
 Trapping of Key Catalytic Intermediates.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1235
_journal_page_last               1246
_journal_paper_doi               10.1021/jacs.0c12248
_journal_volume                  143
_journal_year                    2021
_chemical_formula_sum            'C138.5 H173 N3 O14.5 W3'
_chemical_formula_weight         2663.34
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-02 # Formatted by publCIF

;
_cell_angle_alpha                110.006(1)
_cell_angle_beta                 93.785(1)
_cell_angle_gamma                97.439(1)
_cell_formula_units_Z            2
_cell_length_a                   10.1087(6)
_cell_length_b                   23.8033(15)
_cell_length_c                   28.0735(19)
_cell_measurement_reflns_used    8247
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     6249.7(7)
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1338
_diffrn_reflns_av_unetI/netI     0.2080
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            105879
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         0.777
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.817
_exptl_absorpt_correction_T_max  0.9514
_exptl_absorpt_correction_T_min  0.8419
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2726
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         28669
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0139P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13858
_reflns_number_total             28669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c12248_si_002.cif
_cod_data_source_block           vj07
_cod_original_formula_sum        'C138.50 H173 N3 O14.50 W3'
_cod_database_code               4135568
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.935
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
W1A W -0.09027(3) 0.53222(2) 0.82960(2) 0.02112(7) Uani 1 1 d . . . . .
O1A O -0.1543(4) 0.60382(18) 0.82543(14) 0.0247(11) Uani 1 1 d . . . . .
O2A O -0.0647(4) 0.47789(16) 0.86735(14) 0.0201(10) Uani 1 1 d . . . . .
O3A O 0.2735(4) 0.61984(19) 0.88329(15) 0.0331(12) Uani 1 1 d . . . . .
O4A O -0.2654(4) 0.54088(18) 0.87707(16) 0.0274(11) Uani 1 1 d . . . . .
N1A N -0.1635(5) 0.4792(2) 0.77054(18) 0.0209(13) Uani 1 1 d . . . . .
C1A C 0.1563(6) 0.5948(3) 0.8694(2) 0.0229(16) Uani 1 1 d . . . . .
C2A C 0.0601(6) 0.6109(3) 0.9111(2) 0.0208(15) Uani 1 1 d . . . . .
C3A C 0.0011(7) 0.6628(3) 0.9199(2) 0.0285(18) Uani 1 1 d . . . . .
C4A C -0.0535(7) 0.6857(3) 0.9655(2) 0.0327(19) Uani 1 1 d . . . . .
H4AA H -0.0932 0.7213 0.9723 0.039 Uiso 1 1 calc R U . . .
C5A C -0.0509(7) 0.6575(3) 1.0013(3) 0.037(2) Uani 1 1 d . . . . .
H5AA H -0.0861 0.6745 1.0327 0.045 Uiso 1 1 calc R U . . .
C6A C 0.0025(6) 0.6050(3) 0.9914(2) 0.0276(17) Uani 1 1 d . . . . .
H6AA H 0.0007 0.5850 1.0155 0.033 Uiso 1 1 calc R U . . .
C7A C 0.0588(6) 0.5812(3) 0.9466(2) 0.0231(16) Uani 1 1 d . . . . .
C8A C -0.0125(6) 0.6927(3) 0.8820(2) 0.0281(17) Uani 1 1 d . . . . .
C9A C -0.0940(6) 0.6622(3) 0.8350(2) 0.0241(16) Uani 1 1 d . . . . .
C10A C -0.1234(7) 0.6911(3) 0.8001(2) 0.0294(17) Uani 1 1 d . . . . .
C11A C -0.0627(7) 0.7518(3) 0.8134(3) 0.0361(19) Uani 1 1 d . . . . .
H11A H -0.0799 0.7727 0.7908 0.043 Uiso 1 1 calc R U . . .
C12A C 0.0214(8) 0.7822(3) 0.8583(3) 0.050(2) Uani 1 1 d . . . . .
H12A H 0.0619 0.8230 0.8658 0.060 Uiso 1 1 calc R U . . .
C13A C 0.0469(7) 0.7537(3) 0.8925(3) 0.040(2) Uani 1 1 d . . . . .
H13A H 0.1047 0.7751 0.9233 0.048 Uiso 1 1 calc R U . . .
C14A C 0.1113(6) 0.5237(3) 0.9360(2) 0.0223(16) Uani 1 1 d . . . . .
C15A C 0.0441(6) 0.4718(3) 0.8952(2) 0.0214(16) Uani 1 1 d . . . . .
C16A C 0.0818(6) 0.4147(3) 0.8853(2) 0.0249(16) Uani 1 1 d . . . . .
C17A C 0.1943(6) 0.4123(3) 0.9158(2) 0.0277(17) Uani 1 1 d . . . . .
H17A H 0.2260 0.3747 0.9089 0.033 Uiso 1 1 calc R U . . .
C18A C 0.2615(6) 0.4625(3) 0.9558(2) 0.0329(18) Uani 1 1 d . . . . .
H18A H 0.3364 0.4588 0.9762 0.039 Uiso 1 1 calc R U . . .
C19A C 0.2191(6) 0.5180(3) 0.9659(2) 0.0272(17) Uani 1 1 d . . . . .
H19A H 0.2644 0.5524 0.9935 0.033 Uiso 1 1 calc R U . . .
C20A C 0.0973(6) 0.5513(3) 0.8198(2) 0.0242(16) Uani 1 1 d . . . . .
C21A C 0.1887(7) 0.5335(3) 0.7780(2) 0.0312(18) Uani 1 1 d . . . . .
C22A C 0.1134(7) 0.4891(3) 0.7279(2) 0.0364(19) Uani 1 1 d . . . . .
H22A H 0.0777 0.4512 0.7324 0.055 Uiso 1 1 calc R U . . .
H22B H 0.1749 0.4809 0.7017 0.055 Uiso 1 1 calc R U . . .
H22C H 0.0392 0.5066 0.7173 0.055 Uiso 1 1 calc R U . . .
C23A C 0.2994(6) 0.5026(3) 0.7947(2) 0.0376(19) Uani 1 1 d . . . . .
H23A H 0.2582 0.4651 0.7985 0.056 Uiso 1 1 calc R U . . .
H23B H 0.3487 0.5300 0.8273 0.056 Uiso 1 1 calc R U . . .
H23C H 0.3616 0.4933 0.7687 0.056 Uiso 1 1 calc R U . . .
C24A C 0.2531(7) 0.5898(3) 0.7683(3) 0.046(2) Uani 1 1 d . . . . .
H24A H 0.3013 0.6194 0.8003 0.069 Uiso 1 1 calc R U . . .
H24B H 0.1831 0.6076 0.7555 0.069 Uiso 1 1 calc R U . . .
H24C H 0.3163 0.5783 0.7430 0.069 Uiso 1 1 calc R U . . .
C25A C -0.2213(7) 0.6587(3) 0.7506(3) 0.0363(19) Uani 1 1 d . . . . .
C26A C -0.3609(6) 0.6377(3) 0.7637(3) 0.049(2) Uani 1 1 d . . . . .
H26A H -0.4258 0.6233 0.7329 0.073 Uiso 1 1 calc R U . . .
H26B H -0.3900 0.6718 0.7896 0.073 Uiso 1 1 calc R U . . .
H26C H -0.3555 0.6048 0.7769 0.073 Uiso 1 1 calc R U . . .
C27A C -0.1632(7) 0.6039(3) 0.7161(2) 0.040(2) Uani 1 1 d . . . . .
H27A H -0.2227 0.5842 0.6840 0.060 Uiso 1 1 calc R U . . .
H27B H -0.1564 0.5749 0.7336 0.060 Uiso 1 1 calc R U . . .
H27C H -0.0738 0.6179 0.7089 0.060 Uiso 1 1 calc R U . . .
C28A C -0.2410(7) 0.7003(3) 0.7201(3) 0.053(2) Uani 1 1 d . . . . .
H28A H -0.3029 0.6778 0.6890 0.079 Uiso 1 1 calc R U . . .
H28B H -0.1542 0.7142 0.7109 0.079 Uiso 1 1 calc R U . . .
H28C H -0.2786 0.7353 0.7410 0.079 Uiso 1 1 calc R U . . .
C29A C -0.0003(6) 0.3565(3) 0.8451(2) 0.0232(16) Uani 1 1 d . . . . .
C30A C 0.0676(7) 0.3017(3) 0.8389(3) 0.049(2) Uani 1 1 d . . . . .
H30A H 0.0801 0.2962 0.8718 0.073 Uiso 1 1 calc R U . . .
H30B H 0.1552 0.3079 0.8269 0.073 Uiso 1 1 calc R U . . .
H30C H 0.0113 0.2656 0.8140 0.073 Uiso 1 1 calc R U . . .
C31A C -0.0209(7) 0.3630(3) 0.7931(2) 0.044(2) Uani 1 1 d . . . . .
H31A H -0.0620 0.3238 0.7675 0.067 Uiso 1 1 calc R U . . .
H31B H 0.0661 0.3763 0.7836 0.067 Uiso 1 1 calc R U . . .
H31C H -0.0799 0.3930 0.7947 0.067 Uiso 1 1 calc R U . . .
C32A C -0.1354(6) 0.3450(3) 0.8631(2) 0.0321(18) Uani 1 1 d . . . . .
H32A H -0.1224 0.3397 0.8961 0.048 Uiso 1 1 calc R U . . .
H32B H -0.1893 0.3083 0.8380 0.048 Uiso 1 1 calc R U . . .
H32C H -0.1820 0.3796 0.8668 0.048 Uiso 1 1 calc R U . . .
C33A C -0.2497(6) 0.4395(3) 0.7289(2) 0.0228(16) Uani 1 1 d . . . . .
C34A C -0.2075(8) 0.4015(3) 0.6861(3) 0.059(3) Uani 1 1 d . . . . .
H34A H -0.1140 0.4020 0.6839 0.071 Uiso 1 1 calc R U . . .
C35A C -0.2990(8) 0.3623(3) 0.6459(3) 0.061(3) Uani 1 1 d . . . . .
H35A H -0.2677 0.3358 0.6166 0.074 Uiso 1 1 calc R U . . .
C36A C -0.4302(8) 0.3614(3) 0.6478(3) 0.046(2) Uani 1 1 d . . . . .
H36A H -0.4923 0.3342 0.6201 0.055 Uiso 1 1 calc R U . . .
C37A C -0.4759(7) 0.3998(3) 0.6898(3) 0.059(3) Uani 1 1 d . . . . .
H37A H -0.5695 0.3996 0.6914 0.070 Uiso 1 1 calc R U . . .
C38A C -0.3834(8) 0.4389(3) 0.7301(3) 0.048(2) Uani 1 1 d . . . . .
H38A H -0.4148 0.4658 0.7591 0.057 Uiso 1 1 calc R U . . .
C39A C -0.3146(7) 0.4952(3) 0.8978(3) 0.0329(18) Uani 1 1 d . . . . .
H39A H -0.2539 0.4983 0.9280 0.039 Uiso 1 1 calc R U . . .
H39B H -0.3215 0.4541 0.8719 0.039 Uiso 1 1 calc R U . . .
C40A C -0.4517(6) 0.5082(3) 0.9126(3) 0.0335(18) Uani 1 1 d . . . . .
H40A H -0.4731 0.4959 0.9418 0.040 Uiso 1 1 calc R U . . .
H40B H -0.5227 0.4871 0.8835 0.040 Uiso 1 1 calc R U . . .
C41A C -0.4364(7) 0.5762(3) 0.9269(2) 0.0361(19) Uani 1 1 d . . . . .
H41A H -0.5248 0.5895 0.9250 0.043 Uiso 1 1 calc R U . . .
H41B H -0.3885 0.5975 0.9617 0.043 Uiso 1 1 calc R U . . .
C42A C -0.3546(6) 0.5871(3) 0.8871(2) 0.0260(16) Uani 1 1 d . . . . .
H42A H -0.4132 0.5819 0.8557 0.031 Uiso 1 1 calc R U . . .
H42B H -0.3016 0.6285 0.9000 0.031 Uiso 1 1 calc R U . . .
W1B W 0.95300(3) 0.24308(2) 0.47989(2) 0.02366(8) Uani 1 1 d . . . . .
O1B O 0.8505(4) 0.22867(16) 0.41382(15) 0.0237(11) Uani 1 1 d . . . . .
O2B O 0.9945(4) 0.21840(18) 0.53866(14) 0.0262(11) Uani 1 1 d . . . . .
O3B O 1.2402(4) 0.16066(18) 0.41461(16) 0.0286(12) Uani 1 1 d . . . . .
O4B O 0.7499(4) 0.19330(18) 0.48599(16) 0.0293(12) Uani 1 1 d . . . . .
N1B N 0.9432(5) 0.3186(2) 0.5106(2) 0.0350(15) Uani 1 1 d . . . . .
C1B C 1.1441(7) 0.1836(3) 0.4334(2) 0.0249(16) Uani 1 1 d . . . . .
C2B C 1.0193(7) 0.1367(3) 0.4297(2) 0.0242(16) Uani 1 1 d . . . . .
C3B C 0.9246(6) 0.1149(3) 0.3853(2) 0.0234(16) Uani 1 1 d . . . . .
C4B C 0.8308(7) 0.0635(3) 0.3770(2) 0.0313(18) Uani 1 1 d . . . . .
H4BA H 0.7676 0.0487 0.3471 0.038 Uiso 1 1 calc R U . . .
C5B C 0.8275(7) 0.0336(3) 0.4110(3) 0.0348(19) Uani 1 1 d . . . . .
H5BA H 0.7638 -0.0021 0.4042 0.042 Uiso 1 1 calc R U . . .
C6B C 0.9170(6) 0.0554(3) 0.4553(2) 0.0291(17) Uani 1 1 d . . . . .
H6BA H 0.9128 0.0349 0.4790 0.035 Uiso 1 1 calc R U . . .
C7B C 1.0132(6) 0.1072(3) 0.4658(2) 0.0235(16) Uani 1 1 d . . . . .
C8B C 0.9206(6) 0.1479(3) 0.3489(2) 0.0217(15) Uani 1 1 d . . . . .
C9B C 0.8767(6) 0.2050(3) 0.3650(2) 0.0261(17) Uani 1 1 d . . . . .
C10B C 0.8506(6) 0.2336(3) 0.3296(3) 0.0282(17) Uani 1 1 d . . . . .
C11B C 0.8785(7) 0.2054(3) 0.2804(3) 0.0371(19) Uani 1 1 d . . . . .
H11B H 0.8627 0.2240 0.2560 0.045 Uiso 1 1 calc R U . . .
C12B C 0.9287(7) 0.1508(3) 0.2648(3) 0.040(2) Uani 1 1 d . . . . .
H12B H 0.9499 0.1340 0.2309 0.049 Uiso 1 1 calc R U . . .
C13B C 0.9477(6) 0.1213(3) 0.2989(2) 0.0287(18) Uani 1 1 d . . . . .
H13B H 0.9788 0.0834 0.2883 0.034 Uiso 1 1 calc R U . . .
C14B C 1.1027(6) 0.1314(3) 0.5150(2) 0.0225(16) Uani 1 1 d . . . . .
C15B C 1.0866(6) 0.1871(3) 0.5506(2) 0.0236(16) Uani 1 1 d . . . . .
C16B C 1.1592(7) 0.2099(3) 0.5999(2) 0.0278(17) Uani 1 1 d . . . . .
C17B C 1.2504(6) 0.1748(3) 0.6101(2) 0.0289(17) Uani 1 1 d . . . . .
H17B H 1.3028 0.1893 0.6425 0.035 Uiso 1 1 calc R U . . .
C18B C 1.2676(7) 0.1195(3) 0.5746(3) 0.0331(18) Uani 1 1 d . . . . .
H18B H 1.3300 0.0968 0.5831 0.040 Uiso 1 1 calc R U . . .
C19B C 1.1940(6) 0.0980(3) 0.5276(2) 0.0282(17) Uani 1 1 d . . . . .
H19B H 1.2050 0.0601 0.5034 0.034 Uiso 1 1 calc R U . . .
C20B C 1.1299(7) 0.2468(3) 0.4569(2) 0.0316(18) Uani 1 1 d . . . . .
C21B C 1.2504(7) 0.2927(3) 0.4593(3) 0.0345(19) Uani 1 1 d . . . . .
C22B C 1.3755(7) 0.2862(3) 0.4899(3) 0.045(2) Uani 1 1 d . . . . .
H22D H 1.4031 0.2471 0.4722 0.068 Uiso 1 1 calc R U . . .
H22E H 1.3545 0.2884 0.5240 0.068 Uiso 1 1 calc R U . . .
H22F H 1.4487 0.3191 0.4930 0.068 Uiso 1 1 calc R U . . .
C23B C 1.2244(7) 0.3582(3) 0.4853(3) 0.054(2) Uani 1 1 d . . . . .
H23D H 1.1427 0.3640 0.4680 0.082 Uiso 1 1 calc R U . . .
H23E H 1.3009 0.3868 0.4833 0.082 Uiso 1 1 calc R U . . .
H23F H 1.2131 0.3653 0.5212 0.082 Uiso 1 1 calc R U . . .
C24B C 1.2818(7) 0.2858(3) 0.4049(3) 0.050(2) Uani 1 1 d . . . . .
H24D H 1.3016 0.2450 0.3877 0.074 Uiso 1 1 calc R U . . .
H24E H 1.3599 0.3158 0.4066 0.074 Uiso 1 1 calc R U . . .
H24F H 1.2041 0.2922 0.3858 0.074 Uiso 1 1 calc R U . . .
C25B C 0.7952(7) 0.2933(3) 0.3458(3) 0.0371(19) Uani 1 1 d . . . . .
C26B C 0.7707(8) 0.3142(3) 0.3015(3) 0.058(2) Uani 1 1 d . . . . .
H26D H 0.7039 0.2839 0.2754 0.088 Uiso 1 1 calc R U . . .
H26E H 0.8549 0.3193 0.2869 0.088 Uiso 1 1 calc R U . . .
H26F H 0.7373 0.3530 0.3134 0.088 Uiso 1 1 calc R U . . .
C27B C 0.6600(7) 0.2865(3) 0.3670(3) 0.040(2) Uani 1 1 d . . . . .
H27D H 0.5941 0.2565 0.3402 0.061 Uiso 1 1 calc R U . . .
H27E H 0.6281 0.3256 0.3781 0.061 Uiso 1 1 calc R U . . .
H27F H 0.6715 0.2730 0.3960 0.061 Uiso 1 1 calc R U . . .
C28B C 0.8979(7) 0.3427(3) 0.3868(3) 0.046(2) Uani 1 1 d . . . . .
H28D H 0.9829 0.3477 0.3726 0.070 Uiso 1 1 calc R U . . .
H28E H 0.9130 0.3307 0.4165 0.070 Uiso 1 1 calc R U . . .
H28F H 0.8629 0.3811 0.3971 0.070 Uiso 1 1 calc R U . . .
C29B C 1.1362(7) 0.2677(3) 0.6410(2) 0.0355(19) Uani 1 1 d . . . . .
C30B C 0.9899(7) 0.2620(3) 0.6533(2) 0.043(2) Uani 1 1 d . . . . .
H30D H 0.9287 0.2519 0.6220 0.065 Uiso 1 1 calc R U . . .
H30E H 0.9753 0.3006 0.6781 0.065 Uiso 1 1 calc R U . . .
H30F H 0.9726 0.2299 0.6677 0.065 Uiso 1 1 calc R U . . .
C31B C 1.1663(7) 0.3218(3) 0.6226(2) 0.041(2) Uani 1 1 d . . . . .
H31D H 1.1024 0.3159 0.5929 0.062 Uiso 1 1 calc R U . . .
H31E H 1.2580 0.3244 0.6133 0.062 Uiso 1 1 calc R U . . .
H31F H 1.1576 0.3594 0.6501 0.062 Uiso 1 1 calc R U . . .
C32B C 1.2308(7) 0.2826(3) 0.6911(2) 0.043(2) Uani 1 1 d . . . . .
H32D H 1.2156 0.2489 0.7037 0.064 Uiso 1 1 calc R U . . .
H32E H 1.2120 0.3196 0.7168 0.064 Uiso 1 1 calc R U . . .
H32F H 1.3244 0.2886 0.6844 0.064 Uiso 1 1 calc R U . . .
C33B C 0.9106(7) 0.3767(3) 0.5326(3) 0.0336(18) Uani 1 1 d . . . . .
C34B C 0.7874(9) 0.3878(4) 0.5137(3) 0.042(2) Uiso 0.8 1 d . . P A 1
H34B H 0.7280 0.3561 0.4880 0.050 Uiso 0.8 1 calc R U P A 1
C35B C 0.7541(10) 0.4449(4) 0.5327(4) 0.057(3) Uiso 0.8 1 d . . P A 1
H35B H 0.6729 0.4538 0.5200 0.068 Uiso 0.8 1 calc R U P A 1
C36B C 0.8486(10) 0.4921(3) 0.5734(3) 0.073(3) Uani 1 1 d . . . . .
H36B H 0.8291 0.5322 0.5863 0.088 Uiso 1 1 calc R U . A 1
C37B C 0.9560(9) 0.4801(4) 0.5919(3) 0.032(2) Uiso 0.8 1 d . . P A 1
H37B H 1.0144 0.5115 0.6182 0.038 Uiso 0.8 1 calc R U P A 1
C38B C 0.9893(9) 0.4215(4) 0.5739(3) 0.030(2) Uiso 0.8 1 d . . P A 1
H38B H 1.0654 0.4126 0.5900 0.036 Uiso 0.8 1 calc R U P A 1
C34Y C 0.960(3) 0.4222(15) 0.5029(13) 0.04(1) Uiso 0.2 1 d . . P A 2
H34C H 0.9938 0.4103 0.4708 0.048 Uiso 0.2 1 calc R U P A 2
C35Y C 0.944(3) 0.4840(14) 0.5329(11) 0.026(8) Uiso 0.2 1 d . . P A 2
H35C H 0.9909 0.5179 0.5273 0.031 Uiso 0.2 1 calc R U P A 2
C37Y C 0.879(3) 0.4543(15) 0.6038(13) 0.035(9) Uiso 0.2 1 d . . P A 2
H37C H 0.8869 0.4698 0.6400 0.042 Uiso 0.2 1 calc R U P A 2
C38Y C 0.895(3) 0.3957(15) 0.5771(13) 0.034(9) Uiso 0.2 1 d . . P A 2
H38C H 0.8938 0.3683 0.5951 0.040 Uiso 0.2 1 calc R U P A 2
C39B C 0.6316(6) 0.1723(3) 0.4479(3) 0.0361(19) Uani 1 1 d . . . . .
H39C H 0.6545 0.1475 0.4142 0.043 Uiso 1 1 calc R U . . .
H39D H 0.5925 0.2069 0.4445 0.043 Uiso 1 1 calc R U . . .
C40B C 0.5366(7) 0.1353(3) 0.4683(3) 0.048(2) Uani 1 1 d . . . . .
H40C H 0.5544 0.0931 0.4581 0.057 Uiso 1 1 calc R U . . .
H40D H 0.4422 0.1348 0.4560 0.057 Uiso 1 1 calc R U . . .
C41B C 0.5652(7) 0.1671(5) 0.5251(3) 0.071(3) Uani 1 1 d . . . . .
H41C H 0.5205 0.2033 0.5367 0.085 Uiso 1 1 calc R U . . .
H41D H 0.5358 0.1398 0.5435 0.085 Uiso 1 1 calc R U . . .
C42B C 0.7152(7) 0.1845(4) 0.5325(3) 0.054(2) Uani 1 1 d . . . . .
H42C H 0.7439 0.2222 0.5624 0.064 Uiso 1 1 calc R U . . .
H42D H 0.7589 0.1519 0.5379 0.064 Uiso 1 1 calc R U . . .
W1C W 0.47679(3) 0.11767(2) 0.84976(2) 0.02471(8) Uani 1 1 d . . . . .
O1C O 0.5765(4) 0.17423(18) 0.82267(15) 0.0262(11) Uani 1 1 d . . . . .
O2C O 0.4352(4) 0.08939(19) 0.90557(15) 0.0323(12) Uani 1 1 d . . . . .
O3C O 0.1930(4) 0.21392(19) 0.88834(16) 0.0335(12) Uani 1 1 d . . . . .
O4C O 0.6817(4) 0.14016(18) 0.89673(15) 0.0282(11) Uani 1 1 d . . . . .
N1C N 0.4856(5) 0.0499(2) 0.80118(19) 0.0265(14) Uani 1 1 d . . . . .
C1C C 0.2914(7) 0.1890(3) 0.8769(2) 0.0292(17) Uani 1 1 d . . . . .
C2C C 0.4205(6) 0.2174(3) 0.9149(3) 0.0297(18) Uani 1 1 d . . . . .
C3C C 0.5088(6) 0.2633(3) 0.9068(3) 0.0325(19) Uani 1 1 d . . . . .
C4C C 0.6011(7) 0.3026(3) 0.9471(3) 0.043(2) Uani 1 1 d . . . . .
H4CA H 0.6613 0.3335 0.9420 0.052 Uiso 1 1 calc R U . . .
C5C C 0.6062(7) 0.2970(3) 0.9941(3) 0.046(2) Uani 1 1 d . . . . .
H5CA H 0.6669 0.3254 1.0217 0.055 Uiso 1 1 calc R U . . .
C6C C 0.5249(7) 0.2511(3) 1.0020(3) 0.047(2) Uani 1 1 d . . . . .
H6CA H 0.5329 0.2469 1.0344 0.056 Uiso 1 1 calc R U . . .
C7C C 0.4289(7) 0.2098(3) 0.9624(3) 0.0341(19) Uani 1 1 d . . . . .
C8C C 0.5094(6) 0.2706(3) 0.8557(3) 0.0275(17) Uani 1 1 d . . . . .
C9C C 0.5494(6) 0.2258(3) 0.8154(3) 0.0282(17) Uani 1 1 d . . . . .
C10C C 0.5698(6) 0.2341(3) 0.7683(2) 0.0260(16) Uani 1 1 d . . . . .
C11C C 0.5405(6) 0.2881(3) 0.7651(3) 0.0366(19) Uani 1 1 d . . . . .
H11C H 0.5499 0.2948 0.7339 0.044 Uiso 1 1 calc R U . . .
C12C C 0.4984(7) 0.3327(3) 0.8045(3) 0.041(2) Uani 1 1 d . . . . .
H12C H 0.4801 0.3690 0.8003 0.049 Uiso 1 1 calc R U . . .
C13C C 0.4832(6) 0.3238(3) 0.8506(3) 0.036(2) Uani 1 1 d . . . . .
H13C H 0.4550 0.3541 0.8782 0.043 Uiso 1 1 calc R U . . .
C14C C 0.3439(7) 0.1603(3) 0.9710(2) 0.0358(19) Uani 1 1 d . . . . .
C15C C 0.3509(7) 0.0995(3) 0.9422(2) 0.0324(19) Uani 1 1 d . . . . .
C16C C 0.2811(7) 0.0516(3) 0.9527(3) 0.040(2) Uani 1 1 d . . . . .
C17C C 0.2007(7) 0.0661(4) 0.9923(3) 0.046(2) Uani 1 1 d . . . . .
H17C H 0.1515 0.0343 1.0001 0.056 Uiso 1 1 calc R U . . .
C18C C 0.1899(7) 0.1252(4) 1.0204(3) 0.051(2) Uani 1 1 d . . . . .
H18C H 0.1314 0.1334 1.0462 0.062 Uiso 1 1 calc R U . . .
C19C C 0.2632(7) 0.1721(4) 1.0111(3) 0.047(2) Uani 1 1 d . . . . .
H19C H 0.2596 0.2127 1.0318 0.056 Uiso 1 1 calc R U . . .
C20C C 0.3015(6) 0.1344(3) 0.8346(2) 0.0291(18) Uani 1 1 d . . . . .
C21C C 0.1816(7) 0.1070(3) 0.7908(3) 0.0351(19) Uani 1 1 d . . . . .
C22C C 0.2034(7) 0.0498(3) 0.7487(2) 0.041(2) Uani 1 1 d . . . . .
H22G H 0.2837 0.0587 0.7331 0.061 Uiso 1 1 calc R U . . .
H22H H 0.1251 0.0354 0.7226 0.061 Uiso 1 1 calc R U . . .
H22I H 0.2156 0.0185 0.7631 0.061 Uiso 1 1 calc R U . . .
C23C C 0.1627(8) 0.1550(3) 0.7660(3) 0.065(3) Uani 1 1 d . . . . .
H23G H 0.2456 0.1652 0.7524 0.097 Uiso 1 1 calc R U . . .
H23H H 0.1421 0.1915 0.7918 0.097 Uiso 1 1 calc R U . . .
H23I H 0.0886 0.1386 0.7382 0.097 Uiso 1 1 calc R U . . .
C24C C 0.0534(7) 0.0917(4) 0.8134(3) 0.071(3) Uani 1 1 d . . . . .
H24G H 0.0698 0.0653 0.8326 0.107 Uiso 1 1 calc R U . . .
H24H H -0.0197 0.0710 0.7858 0.107 Uiso 1 1 calc R U . . .
H24I H 0.0285 0.1292 0.8364 0.107 Uiso 1 1 calc R U . . .
C25C C 0.6181(7) 0.1869(3) 0.7245(2) 0.0271(17) Uani 1 1 d . . . . .
C26C C 0.6361(7) 0.2085(3) 0.6789(2) 0.0403(19) Uani 1 1 d . . . . .
H26G H 0.6757 0.1787 0.6526 0.060 Uiso 1 1 calc R U . . .
H26H H 0.6955 0.2477 0.6905 0.060 Uiso 1 1 calc R U . . .
H26I H 0.5483 0.2126 0.6645 0.060 Uiso 1 1 calc R U . . .
C27C C 0.5176(7) 0.1277(3) 0.7053(2) 0.0345(19) Uani 1 1 d . . . . .
H27G H 0.5502 0.0980 0.6767 0.052 Uiso 1 1 calc R U . . .
H27H H 0.4302 0.1354 0.6940 0.052 Uiso 1 1 calc R U . . .
H27I H 0.5080 0.1118 0.7331 0.052 Uiso 1 1 calc R U . . .
C28C C 0.7551(7) 0.1748(3) 0.7412(2) 0.0331(18) Uani 1 1 d . . . . .
H28G H 0.7844 0.1436 0.7128 0.050 Uiso 1 1 calc R U . . .
H28H H 0.7481 0.1609 0.7701 0.050 Uiso 1 1 calc R U . . .
H28I H 0.8206 0.2122 0.7515 0.050 Uiso 1 1 calc R U . . .
C29C C 0.2942(7) -0.0150(3) 0.9233(3) 0.040(2) Uani 1 1 d . . . . .
C30C C 0.2224(8) -0.0587(3) 0.9470(3) 0.062(3) Uani 1 1 d . . . . .
H30G H 0.2607 -0.0474 0.9826 0.093 Uiso 1 1 calc R U . . .
H30H H 0.2346 -0.1003 0.9277 0.093 Uiso 1 1 calc R U . . .
H30I H 0.1262 -0.0562 0.9456 0.093 Uiso 1 1 calc R U . . .
C31C C 0.4427(7) -0.0241(3) 0.9229(3) 0.057(2) Uani 1 1 d . . . . .
H31G H 0.4903 -0.0038 0.9574 0.085 Uiso 1 1 calc R U . . .
H31H H 0.4846 -0.0068 0.8994 0.085 Uiso 1 1 calc R U . . .
H31I H 0.4473 -0.0675 0.9116 0.085 Uiso 1 1 calc R U . . .
C32C C 0.2308(7) -0.0330(3) 0.8680(3) 0.055(2) Uani 1 1 d . . . . .
H32G H 0.1406 -0.0221 0.8677 0.082 Uiso 1 1 calc R U . . .
H32H H 0.2246 -0.0768 0.8507 0.082 Uiso 1 1 calc R U . . .
H32I H 0.2866 -0.0117 0.8503 0.082 Uiso 1 1 calc R U . . .
C33C C 0.5136(7) -0.0030(3) 0.7640(2) 0.0253(16) Uani 1 1 d . . . . .
C34C C 0.6362(8) -0.0012(3) 0.7444(3) 0.045(2) Uani 1 1 d . . . . .
H34D H 0.7007 0.0348 0.7564 0.055 Uiso 1 1 calc R U . . .
C35C C 0.6632(8) -0.0524(3) 0.7072(3) 0.055(3) Uani 1 1 d . . . . .
H35D H 0.7457 -0.0506 0.6929 0.066 Uiso 1 1 calc R U . . .
C36C C 0.5741(9) -0.1057(3) 0.6901(3) 0.050(2) Uani 1 1 d . . . . .
H36B H 0.5952 -0.1410 0.6653 0.059 Uiso 1 1 calc R U . . .
C37C C 0.4545(8) -0.1064(3) 0.7098(3) 0.0384(19) Uani 1 1 d . . . . .
H37D H 0.3903 -0.1426 0.6974 0.046 Uiso 1 1 calc R U . . .
C38C C 0.4236(7) -0.0562(3) 0.7474(2) 0.0302(18) Uani 1 1 d . . . . .
H38D H 0.3411 -0.0584 0.7616 0.036 Uiso 1 1 calc R U . . .
C39C C 0.7990(6) 0.1798(3) 0.8932(3) 0.039(2) Uani 1 1 d . . . . .
H39E H 0.7791 0.2211 0.8992 0.046 Uiso 1 1 calc R U . . .
H39F H 0.8307 0.1640 0.8592 0.046 Uiso 1 1 calc R U . . .
C40C C 0.9023(8) 0.1800(5) 0.9346(3) 0.075(3) Uani 1 1 d . . . . .
H40X H 0.9816 0.1640 0.9194 0.090 Uiso 0.6 1 calc R U P B 1
H40Y H 0.9323 0.2218 0.9589 0.090 Uiso 0.6 1 calc R U P B 1
H40Z H 0.8891 0.2090 0.9682 0.090 Uiso 0.4 1 calc R U P C 2
H40W H 0.9945 0.1907 0.9270 0.090 Uiso 0.4 1 calc R U P C 2
C41C C 0.852(2) 0.1486(11) 0.9564(8) 0.139(9) Uiso 0.6 1 d . . P D 1
H41E H 0.8635 0.1725 0.9934 0.166 Uiso 0.6 1 calc R U P D 1
H41F H 0.9010 0.1140 0.9513 0.166 Uiso 0.6 1 calc R U P D 1
C42C C 0.7082(14) 0.1245(6) 0.9402(5) 0.051(4) Uiso 0.6 1 d . . P D 1
H42E H 0.6905 0.0801 0.9315 0.061 Uiso 0.6 1 calc R U P D 1
H42F H 0.6530 0.1436 0.9673 0.061 Uiso 0.6 1 calc R U P D 1
C41Z C 0.8769(14) 0.1141(6) 0.9335(5) 0.013(3) Uiso 0.4 1 d . . P D 2
H41G H 0.9244 0.0878 0.9071 0.016 Uiso 0.4 1 calc R U P D 2
H41H H 0.9080 0.1123 0.9671 0.016 Uiso 0.4 1 calc R U P D 2
C42Z C 0.7269(17) 0.0946(8) 0.9211(7) 0.029(4) Uiso 0.4 1 d . . P D 2
H42G H 0.6837 0.0978 0.9524 0.035 Uiso 0.4 1 calc R U P D 2
H42H H 0.7044 0.0524 0.8967 0.035 Uiso 0.4 1 calc R U P D 2
O5 O 0.8024(9) 0.0529(3) 0.5620(3) 0.107(3) Uani 1 1 d D . . E 1
C51 C 0.8977(9) 0.0741(4) 0.6085(3) 0.081(3) Uani 1 1 d D . . E 1
H51A H 0.8888 0.1157 0.6304 0.097 Uiso 1 1 calc R U . E 1
H51B H 0.9913 0.0737 0.6002 0.097 Uiso 1 1 calc R U . E 1
C52 C 0.8600(8) 0.0303(3) 0.6344(3) 0.065(3) Uani 1 1 d D . . E 1
H52A H 0.8585 0.0515 0.6714 0.079 Uiso 1 1 calc R U . E 1
H52B H 0.9237 0.0010 0.6296 0.079 Uiso 1 1 calc R U . E 1
C53 C 0.7198(8) -0.0016(4) 0.6082(3) 0.061(3) Uani 1 1 d D . . E 1
H53A H 0.7207 -0.0449 0.5886 0.073 Uiso 1 1 calc R U . E 1
H53B H 0.6554 0.0013 0.6337 0.073 Uiso 1 1 calc R U . E 1
C54 C 0.6824(11) 0.0303(4) 0.5736(4) 0.093(4) Uani 1 1 d D . . E 1
H54A H 0.6257 0.0019 0.5424 0.111 Uiso 1 1 calc R U . E 1
H54B H 0.6328 0.0634 0.5909 0.111 Uiso 1 1 calc R U . E 1
O6 O 0.6749(12) 0.4868(6) 0.4245(5) 0.089(4) Uiso 0.5 1 d D . P F 1
C61 C 0.6149(17) 0.5242(7) 0.3940(7) 0.060(6) Uiso 0.5 1 d D . P F 1
H61A H 0.6528 0.5678 0.4100 0.072 Uiso 0.5 1 calc R U P F 1
H61B H 0.6348 0.5095 0.3581 0.072 Uiso 0.5 1 calc R U P F 1
C62 C 0.4807(17) 0.5151(8) 0.3963(8) 0.087(7) Uiso 0.5 1 d D . P F 1
H62A H 0.4288 0.5234 0.3689 0.104 Uiso 0.5 1 calc R U P F 1
H62B H 0.4561 0.5389 0.4300 0.104 Uiso 0.5 1 calc R U P F 1
C63 C 0.4652(16) 0.4443(6) 0.3870(6) 0.064(6) Uiso 0.5 1 d D . P F 1
H63A H 0.3725 0.4255 0.3878 0.077 Uiso 0.5 1 calc R U P F 1
H63B H 0.5030 0.4205 0.3562 0.077 Uiso 0.5 1 calc R U P F 1
C64 C 0.5545(15) 0.4592(7) 0.4352(5) 0.044(4) Uiso 0.5 1 d D . P F 1
H64A H 0.5189 0.4874 0.4645 0.052 Uiso 0.5 1 calc R U P F 1
H64B H 0.5671 0.4222 0.4425 0.052 Uiso 0.5 1 calc R U P F 1
O6' O 0.596(2) 0.4451(9) 0.4134(8) 0.173(9) Uiso 0.5 1 d D . P G 2
C61' C 0.6954(16) 0.4768(9) 0.3882(8) 0.080(6) Uiso 0.5 1 d D . P G 2
H61C H 0.7682 0.5051 0.4137 0.097 Uiso 0.5 1 calc R U P G 2
H61D H 0.7355 0.4471 0.3615 0.097 Uiso 0.5 1 calc R U P G 2
C62' C 0.616(2) 0.5078(10) 0.3673(8) 0.098(8) Uiso 0.5 1 d D . P G 2
H62C H 0.6325 0.5004 0.3315 0.118 Uiso 0.5 1 calc R U P G 2
H62D H 0.6392 0.5518 0.3866 0.118 Uiso 0.5 1 calc R U P G 2
C63' C 0.479(2) 0.4887(12) 0.3687(9) 0.129(10) Uiso 0.5 1 d D . P G 2
H63C H 0.4394 0.4546 0.3371 0.155 Uiso 0.5 1 calc R U P G 2
H63D H 0.4265 0.5223 0.3734 0.155 Uiso 0.5 1 calc R U P G 2
C64' C 0.482(2) 0.4683(12) 0.4159(10) 0.127(10) Uiso 0.5 1 d D . P G 2
H64C H 0.4845 0.5031 0.4481 0.153 Uiso 0.5 1 calc R U P G 2
H64D H 0.4029 0.4373 0.4129 0.153 Uiso 0.5 1 calc R U P G 2
C71 C 0.8218(15) -0.0759(7) 0.8468(6) 0.053(5) Uiso 0.5 1 d . . P H 1
H71A H 0.8531 -0.0498 0.8281 0.079 Uiso 0.5 1 calc R U P H 1
H71B H 0.8139 -0.0509 0.8821 0.079 Uiso 0.5 1 calc R U P H 1
H71C H 0.8862 -0.1034 0.8468 0.079 Uiso 0.5 1 calc R U P H 1
C72 C 0.6919(13) -0.1110(6) 0.8225(5) 0.032(4) Uiso 0.5 1 d . . P H 1
H72A H 0.7016 -0.1347 0.7866 0.039 Uiso 0.5 1 calc R U P H 1
H72B H 0.6295 -0.0824 0.8218 0.039 Uiso 0.5 1 calc R U P H 1
C73 C 0.6253(12) -0.1556(6) 0.8468(5) 0.030(3) Uiso 0.5 1 d . . P H 1
H73A H 0.6858 -0.1853 0.8462 0.036 Uiso 0.5 1 calc R U P H 1
H73B H 0.6186 -0.1323 0.8831 0.036 Uiso 0.5 1 calc R U P H 1
C74 C 0.4870(12) -0.1903(6) 0.8221(4) 0.022(3) Uiso 0.5 1 d . . P H 1
H74A H 0.4958 -0.2189 0.7877 0.027 Uiso 0.5 1 calc R U P H 1
H74B H 0.4299 -0.1613 0.8176 0.027 Uiso 0.5 1 calc R U P H 1
C75 C 0.4149(15) -0.2262(6) 0.8518(6) 0.045(4) Uiso 0.5 1 d . . P H 1
H75A H 0.3269 -0.2471 0.8331 0.067 Uiso 0.5 1 calc R U P H 1
H75B H 0.4690 -0.2561 0.8556 0.067 Uiso 0.5 1 calc R U P H 1
H75C H 0.4030 -0.1983 0.8856 0.067 Uiso 0.5 1 calc R U P H 1
O8 O 0.8856(17) -0.0759(8) 0.8863(7) 0.045(5) Uiso 0.25 1 d D . P I 2
C81 C 0.852(2) -0.0145(8) 0.8953(7) 0.033(7) Uiso 0.25 1 d D . P I 2
H81A H 0.7939 -0.0030 0.9229 0.039 Uiso 0.25 1 calc R U P I 2
H81B H 0.9342 0.0163 0.9040 0.039 Uiso 0.25 1 calc R U P I 2
C82 C 0.783(2) -0.0211(9) 0.8478(7) 0.024(6) Uiso 0.25 1 d D . P I 2
H82A H 0.8405 -0.0004 0.8295 0.029 Uiso 0.25 1 calc R U P I 2
H82B H 0.6999 -0.0030 0.8529 0.029 Uiso 0.25 1 calc R U P I 2
C83 C 0.751(4) -0.0855(11) 0.8185(9) 0.094(15) Uiso 0.25 1 d D . P I 2
H83A H 0.8130 -0.0985 0.7925 0.113 Uiso 0.25 1 calc R U P I 2
H83B H 0.6572 -0.0970 0.8017 0.113 Uiso 0.25 1 calc R U P I 2
C84 C 0.770(3) -0.1109(10) 0.8597(11) 0.071(11) Uiso 0.25 1 d D . P I 2
H84A H 0.6953 -0.1064 0.8809 0.085 Uiso 0.25 1 calc R U P I 2
H84B H 0.7805 -0.1541 0.8456 0.085 Uiso 0.25 1 calc R U P I 2
O9 O 0.508(2) -0.2396(9) 0.8670(8) 0.063(7) Uiso 0.25 1 d D . P J 3
C91 C 0.493(3) -0.2225(14) 0.8199(9) 0.057(10) Uiso 0.25 1 d D . P J 3
H91A H 0.5623 -0.1878 0.8222 0.068 Uiso 0.25 1 calc R U P J 3
H91B H 0.4986 -0.2571 0.7885 0.068 Uiso 0.25 1 calc R U P J 3
C92 C 0.364(2) -0.2067(12) 0.8212(8) 0.044(8) Uiso 0.25 1 d D . P J 3
H92A H 0.2934 -0.2427 0.8124 0.053 Uiso 0.25 1 calc R U P J 3
H92B H 0.3475 -0.1843 0.7980 0.053 Uiso 0.25 1 calc R U P J 3
C93 C 0.371(3) -0.1683(12) 0.8741(9) 0.073(11) Uiso 0.25 1 d D . P J 3
H93A H 0.2821 -0.1594 0.8841 0.088 Uiso 0.25 1 calc R U P J 3
H93B H 0.4347 -0.1300 0.8824 0.088 Uiso 0.25 1 calc R U P J 3
C94 C 0.423(3) -0.2097(14) 0.8965(9) 0.077(12) Uiso 0.25 1 d D . P J 3
H94A H 0.4693 -0.1865 0.9312 0.092 Uiso 0.25 1 calc R U P J 3
H94B H 0.3471 -0.2389 0.8993 0.092 Uiso 0.25 1 calc R U P J 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
N1A W1A O1A 99.86(19) . . ?
N1A W1A C20A 104.2(2) . . ?
O1A W1A C20A 99.4(2) . . ?
N1A W1A O2A 100.00(19) . . ?
O1A W1A O2A 149.77(15) . . ?
C20A W1A O2A 97.5(2) . . ?
N1A W1A O4A 102.58(19) . . ?
O1A W1A O4A 76.55(16) . . ?
C20A W1A O4A 153.3(2) . . ?
O2A W1A O4A 77.04(16) . . ?
N1A W1A C2A 169.8(2) . . ?
O1A W1A C2A 83.10(18) . . ?
C20A W1A C2A 65.7(2) . . ?
O2A W1A C2A 81.36(18) . . ?
O4A W1A C2A 87.60(17) . . ?
C9A O1A W1A 133.9(4) . . ?
C15A O2A W1A 132.4(4) . . ?
C39A O4A C42A 109.4(4) . . ?
C39A O4A W1A 122.4(4) . . ?
C42A O4A W1A 127.9(4) . . ?
C33A N1A W1A 166.3(5) . . ?
O3A C1A C20A 128.7(6) . . ?
O3A C1A C2A 115.0(5) . . ?
C20A C1A C2A 116.2(5) . . ?
C3A C2A C7A 120.5(6) . . ?
C3A C2A C1A 119.4(6) . . ?
C7A C2A C1A 118.5(6) . . ?
C3A C2A W1A 102.8(4) . . ?
C7A C2A W1A 104.0(4) . . ?
C1A C2A W1A 74.9(3) . . ?
C4A C3A C2A 118.3(6) . . ?
C4A C3A C8A 118.5(7) . . ?
C2A C3A C8A 123.2(6) . . ?
C5A C4A C3A 121.2(7) . . ?
C5A C4A H4AA 119.4 . . ?
C3A C4A H4AA 119.4 . . ?
C6A C5A C4A 120.2(6) . . ?
C6A C5A H5AA 119.9 . . ?
C4A C5A H5AA 119.9 . . ?
C5A C6A C7A 120.2(6) . . ?
C5A C6A H6AA 119.9 . . ?
C7A C6A H6AA 119.9 . . ?
C6A C7A C2A 119.6(6) . . ?
C6A C7A C14A 119.4(6) . . ?
C2A C7A C14A 121.0(6) . . ?
C9A C8A C13A 117.7(6) . . ?
C9A C8A C3A 120.3(6) . . ?
C13A C8A C3A 121.9(6) . . ?
O1A C9A C8A 117.6(6) . . ?
O1A C9A C10A 119.7(6) . . ?
C8A C9A C10A 122.5(6) . . ?
C11A C10A C9A 116.7(6) . . ?
C11A C10A C25A 121.3(6) . . ?
C9A C10A C25A 122.0(6) . . ?
C12A C11A C10A 122.1(7) . . ?
C12A C11A H11A 119.0 . . ?
C10A C11A H11A 119.0 . . ?
C13A C12A C11A 120.6(7) . . ?
C13A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C12A C13A C8A 120.5(7) . . ?
C12A C13A H13A 119.8 . . ?
C8A C13A H13A 119.8 . . ?
C19A C14A C15A 119.1(6) . . ?
C19A C14A C7A 122.2(6) . . ?
C15A C14A C7A 118.6(6) . . ?
O2A C15A C16A 120.0(5) . . ?
O2A C15A C14A 118.2(5) . . ?
C16A C15A C14A 121.7(6) . . ?
C17A C16A C15A 116.4(6) . . ?
C17A C16A C29A 121.2(6) . . ?
C15A C16A C29A 122.3(6) . . ?
C18A C17A C16A 122.6(6) . . ?
C18A C17A H17A 118.7 . . ?
C16A C17A H17A 118.7 . . ?
C17A C18A C19A 119.7(6) . . ?
C17A C18A H18A 120.1 . . ?
C19A C18A H18A 120.1 . . ?
C14A C19A C18A 120.3(6) . . ?
C14A C19A H19A 119.8 . . ?
C18A C19A H19A 119.8 . . ?
C1A C20A C21A 117.9(6) . . ?
C1A C20A W1A 103.1(4) . . ?
C21A C20A W1A 138.9(5) . . ?
C22A C21A C20A 112.3(5) . . ?
C22A C21A C24A 107.9(6) . . ?
C20A C21A C24A 109.9(6) . . ?
C22A C21A C23A 107.6(6) . . ?
C20A C21A C23A 109.3(5) . . ?
C24A C21A C23A 109.7(6) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C28A C25A C26A 107.2(6) . . ?
C28A C25A C27A 107.7(6) . . ?
C26A C25A C27A 110.6(6) . . ?
C28A C25A C10A 112.2(6) . . ?
C26A C25A C10A 110.1(6) . . ?
C27A C25A C10A 109.0(6) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C32A C29A C30A 108.0(6) . . ?
C32A C29A C31A 109.4(5) . . ?
C30A C29A C31A 108.1(5) . . ?
C32A C29A C16A 108.1(5) . . ?
C30A C29A C16A 111.8(5) . . ?
C31A C29A C16A 111.4(5) . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29A C32A H32A 109.5 . . ?
C29A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C29A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C38A C33A C34A 118.0(6) . . ?
C38A C33A N1A 118.2(6) . . ?
C34A C33A N1A 123.8(6) . . ?
C33A C34A C35A 121.0(7) . . ?
C33A C34A H34A 119.5 . . ?
C35A C34A H34A 119.5 . . ?
C36A C35A C34A 120.6(7) . . ?
C36A C35A H35A 119.7 . . ?
C34A C35A H35A 119.7 . . ?
C35A C36A C37A 119.9(7) . . ?
C35A C36A H36A 120.1 . . ?
C37A C36A H36A 120.1 . . ?
C36A C37A C38A 119.2(7) . . ?
C36A C37A H37A 120.4 . . ?
C38A C37A H37A 120.4 . . ?
C33A C38A C37A 121.3(7) . . ?
C33A C38A H38A 119.4 . . ?
C37A C38A H38A 119.4 . . ?
O4A C39A C40A 105.4(5) . . ?
O4A C39A H39A 110.7 . . ?
C40A C39A H39A 110.7 . . ?
O4A C39A H39B 110.7 . . ?
C40A C39A H39B 110.7 . . ?
H39A C39A H39B 108.8 . . ?
C39A C40A C41A 102.5(5) . . ?
C39A C40A H40A 111.3 . . ?
C41A C40A H40A 111.3 . . ?
C39A C40A H40B 111.3 . . ?
C41A C40A H40B 111.3 . . ?
H40A C40A H40B 109.2 . . ?
C42A C41A C40A 102.5(5) . . ?
C42A C41A H41A 111.3 . . ?
C40A C41A H41A 111.3 . . ?
C42A C41A H41B 111.3 . . ?
C40A C41A H41B 111.3 . . ?
H41A C41A H41B 109.2 . . ?
O4A C42A C41A 104.2(5) . . ?
O4A C42A H42A 110.9 . . ?
C41A C42A H42A 110.9 . . ?
O4A C42A H42B 110.9 . . ?
C41A C42A H42B 110.9 . . ?
H42A C42A H42B 108.9 . . ?
N1B W1B C20B 102.5(3) . . ?
N1B W1B O1B 100.0(2) . . ?
C20B W1B O1B 96.6(2) . . ?
N1B W1B O2B 100.7(2) . . ?
C20B W1B O2B 98.9(2) . . ?
O1B W1B O2B 150.65(15) . . ?
N1B W1B O4B 104.0(2) . . ?
C20B W1B O4B 153.5(2) . . ?
O1B W1B O4B 77.17(16) . . ?
O2B W1B O4B 77.83(16) . . ?
N1B W1B C2B 167.8(2) . . ?
C20B W1B C2B 65.4(2) . . ?
O1B W1B C2B 82.33(18) . . ?
O2B W1B C2B 81.76(18) . . ?
O4B W1B C2B 88.18(17) . . ?
C9B O1B W1B 133.3(4) . . ?
C15B O2B W1B 134.3(4) . . ?
C42B O4B C39B 109.4(5) . . ?
C42B O4B W1B 123.1(4) . . ?
C39B O4B W1B 127.2(4) . . ?
C33B N1B W1B 169.7(5) . . ?
O3B C1B C20B 130.3(6) . . ?
O3B C1B C2B 113.8(5) . . ?
C20B C1B C2B 116.0(6) . . ?
C7B C2B C3B 119.6(6) . . ?
C7B C2B C1B 119.5(6) . . ?
C3B C2B C1B 119.7(6) . . ?
C7B C2B W1B 103.0(4) . . ?
C3B C2B W1B 102.3(4) . . ?
C1B C2B W1B 74.8(3) . . ?
C4B C3B C2B 119.2(6) . . ?
C4B C3B C8B 119.7(6) . . ?
C2B C3B C8B 121.0(5) . . ?
C5B C4B C3B 121.3(6) . . ?
C5B C4B H4BA 119.4 . . ?
C3B C4B H4BA 119.4 . . ?
C4B C5B C6B 120.0(6) . . ?
C4B C5B H5BA 120.0 . . ?
C6B C5B H5BA 120.0 . . ?
C5B C6B C7B 121.2(6) . . ?
C5B C6B H6BA 119.4 . . ?
C7B C6B H6BA 119.4 . . ?
C6B C7B C2B 118.6(6) . . ?
C6B C7B C14B 119.9(6) . . ?
C2B C7B C14B 121.5(6) . . ?
C13B C8B C9B 120.5(6) . . ?
C13B C8B C3B 120.9(6) . . ?
C9B C8B C3B 118.4(5) . . ?
O1B C9B C10B 121.2(6) . . ?
O1B C9B C8B 118.2(6) . . ?
C10B C9B C8B 120.5(6) . . ?
C11B C10B C9B 116.9(6) . . ?
C11B C10B C25B 122.3(6) . . ?
C9B C10B C25B 120.8(6) . . ?
C10B C11B C12B 123.0(7) . . ?
C10B C11B H11B 118.5 . . ?
C12B C11B H11B 118.5 . . ?
C13B C12B C11B 120.0(7) . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C13B C8B 119.0(6) . . ?
C12B C13B H13B 120.5 . . ?
C8B C13B H13B 120.5 . . ?
C19B C14B C15B 120.0(6) . . ?
C19B C14B C7B 121.6(6) . . ?
C15B C14B C7B 118.2(6) . . ?
O2B C15B C14B 119.6(6) . . ?
O2B C15B C16B 119.2(6) . . ?
C14B C15B C16B 121.0(6) . . ?
C17B C16B C15B 116.4(6) . . ?
C17B C16B C29B 120.9(6) . . ?
C15B C16B C29B 122.7(6) . . ?
C18B C17B C16B 122.7(6) . . ?
C18B C17B H17B 118.6 . . ?
C16B C17B H17B 118.6 . . ?
C19B C18B C17B 119.6(7) . . ?
C19B C18B H18B 120.2 . . ?
C17B C18B H18B 120.2 . . ?
C18B C19B C14B 120.2(6) . . ?
C18B C19B H19B 119.9 . . ?
C14B C19B H19B 119.9 . . ?
C1B C20B C21B 116.1(6) . . ?
C1B C20B W1B 103.7(5) . . ?
C21B C20B W1B 140.1(5) . . ?
C20B C21B C24B 109.8(5) . . ?
C20B C21B C22B 112.3(6) . . ?
C24B C21B C22B 109.1(6) . . ?
C20B C21B C23B 111.5(6) . . ?
C24B C21B C23B 107.5(6) . . ?
C22B C21B C23B 106.4(6) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B C10B 111.6(6) . . ?
C26B C25B C27B 106.8(6) . . ?
C10B C25B C27B 111.1(6) . . ?
C26B C25B C28B 108.1(6) . . ?
C10B C25B C28B 109.2(6) . . ?
C27B C25B C28B 110.0(6) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C16B C29B C30B 110.6(5) . . ?
C16B C29B C31B 109.7(5) . . ?
C30B C29B C31B 109.2(6) . . ?
C16B C29B C32B 111.8(6) . . ?
C30B C29B C32B 108.4(5) . . ?
C31B C29B C32B 107.0(5) . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29B C31B H31D 109.5 . . ?
C29B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29B C32B H32D 109.5 . . ?
C29B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C29B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C38Y C33B N1B 119.9(18) . . ?
C38B C33B N1B 122.7(7) . . ?
C38B C33B C34B 119.5(7) . . ?
N1B C33B C34B 117.7(6) . . ?
C38Y C33B C34Y 121(2) . . ?
N1B C33B C34Y 113.5(13) . . ?
C35B C34B C33B 119.5(9) . . ?
C35B C34B H34B 120.2 . . ?
C33B C34B H34B 120.2 . . ?
C34B C35B C36B 117.9(9) . . ?
C34B C35B H35B 121.1 . . ?
C36B C35B H35B 121.1 . . ?
C37B C36B C35B 121.5(8) . . ?
C37Y C36B C35Y 108.4(19) . . ?
C37B C36B H36B 119.2 . . ?
C35B C36B H36B 119.2 . . ?
C36B C37B C38B 121.2(8) . . ?
C36B C37B H37B 119.4 . . ?
C38B C37B H37B 119.4 . . ?
C33B C38B C37B 119.8(8) . . ?
C33B C38B H38B 120.1 . . ?
C37B C38B H38B 120.1 . . ?
C35Y C34Y C33B 110(3) . . ?
C35Y C34Y H34C 125.1 . . ?
C33B C34Y H34C 125.1 . . ?
C34Y C35Y C36B 118(3) . . ?
C34Y C35Y H35C 121.2 . . ?
C36B C35Y H35C 121.2 . . ?
C38Y C37Y C36B 117(3) . . ?
C38Y C37Y H37C 121.5 . . ?
C36B C37Y H37C 121.5 . . ?
C33B C38Y C37Y 124(3) . . ?
C33B C38Y H38C 117.8 . . ?
C37Y C38Y H38C 117.8 . . ?
O4B C39B C40B 104.2(6) . . ?
O4B C39B H39C 110.9 . . ?
C40B C39B H39C 110.9 . . ?
O4B C39B H39D 110.9 . . ?
C40B C39B H39D 110.9 . . ?
H39C C39B H39D 108.9 . . ?
C39B C40B C41B 103.3(6) . . ?
C39B C40B H40C 111.1 . . ?
C41B C40B H40C 111.1 . . ?
C39B C40B H40D 111.1 . . ?
C41B C40B H40D 111.1 . . ?
H40C C40B H40D 109.1 . . ?
C42B C41B C40B 102.2(6) . . ?
C42B C41B H41C 111.3 . . ?
C40B C41B H41C 111.3 . . ?
C42B C41B H41D 111.3 . . ?
C40B C41B H41D 111.3 . . ?
H41C C41B H41D 109.2 . . ?
O4B C42B C41B 105.5(6) . . ?
O4B C42B H42C 110.6 . . ?
C41B C42B H42C 110.6 . . ?
O4B C42B H42D 110.6 . . ?
C41B C42B H42D 110.6 . . ?
H42C C42B H42D 108.8 . . ?
N1C W1C C20C 103.9(2) . . ?
N1C W1C O2C 101.3(2) . . ?
C20C W1C O2C 97.1(2) . . ?
N1C W1C O1C 99.2(2) . . ?
C20C W1C O1C 96.6(2) . . ?
O2C W1C O1C 151.79(16) . . ?
N1C W1C O4C 103.1(2) . . ?
C20C W1C O4C 152.99(19) . . ?
O2C W1C O4C 78.55(16) . . ?
O1C W1C O4C 78.09(16) . . ?
N1C W1C C2C 169.8(2) . . ?
C20C W1C C2C 65.9(2) . . ?
O2C W1C C2C 80.5(2) . . ?
O1C W1C C2C 82.76(19) . . ?
O4C W1C C2C 87.10(18) . . ?
C9C O1C W1C 133.0(4) . . ?
C15C O2C W1C 138.0(5) . . ?
C42C O4C C39C 107.9(7) . . ?
C39C O4C C42Z 109.2(7) . . ?
C42C O4C W1C 124.1(6) . . ?
C39C O4C W1C 127.3(4) . . ?
C42Z O4C W1C 119.6(7) . . ?
C33C N1C W1C 171.4(5) . . ?
O3C C1C C20C 129.2(6) . . ?
O3C C1C C2C 115.4(6) . . ?
C20C C1C C2C 115.3(6) . . ?
C7C C2C C3C 120.5(6) . . ?
C7C C2C C1C 119.6(6) . . ?
C3C C2C C1C 117.5(6) . . ?
C7C C2C W1C 105.7(4) . . ?
C3C C2C W1C 103.5(4) . . ?
C1C C2C W1C 74.8(4) . . ?
C4C C3C C2C 119.0(7) . . ?
C4C C3C C8C 118.6(6) . . ?
C2C C3C C8C 122.4(6) . . ?
C5C C4C C3C 120.7(7) . . ?
C5C C4C H4CA 119.6 . . ?
C3C C4C H4CA 119.6 . . ?
C4C C5C C6C 120.8(7) . . ?
C4C C5C H5CA 119.6 . . ?
C6C C5C H5CA 119.6 . . ?
C5C C6C C7C 121.0(7) . . ?
C5C C6C H6CA 119.5 . . ?
C7C C6C H6CA 119.5 . . ?
C2C C7C C6C 117.8(7) . . ?
C2C C7C C14C 121.8(6) . . ?
C6C C7C C14C 120.4(7) . . ?
C13C C8C C9C 120.6(7) . . ?
C13C C8C C3C 119.9(6) . . ?
C9C C8C C3C 119.1(6) . . ?
O1C C9C C8C 118.4(6) . . ?
O1C C9C C10C 120.1(6) . . ?
C8C C9C C10C 121.4(6) . . ?
C11C C10C C9C 115.5(6) . . ?
C11C C10C C25C 122.1(6) . . ?
C9C C10C C25C 122.4(6) . . ?
C12C C11C C10C 123.9(7) . . ?
C12C C11C H11C 118.1 . . ?
C10C C11C H11C 118.1 . . ?
C11C C12C C13C 119.1(7) . . ?
C11C C12C H12C 120.4 . . ?
C13C C12C H12C 120.4 . . ?
C8C C13C C12C 119.5(6) . . ?
C8C C13C H13C 120.3 . . ?
C12C C13C H13C 120.3 . . ?
C19C C14C C15C 118.4(7) . . ?
C19C C14C C7C 120.9(7) . . ?
C15C C14C C7C 120.4(6) . . ?
O2C C15C C16C 120.9(6) . . ?
O2C C15C C14C 117.2(6) . . ?
C16C C15C C14C 121.8(7) . . ?
C15C C16C C17C 117.1(7) . . ?
C15C C16C C29C 122.1(6) . . ?
C17C C16C C29C 120.8(7) . . ?
C18C C17C C16C 122.3(7) . . ?
C18C C17C H17C 118.8 . . ?
C16C C17C H17C 118.8 . . ?
C19C C18C C17C 120.1(7) . . ?
C19C C18C H18C 120.0 . . ?
C17C C18C H18C 120.0 . . ?
C18C C19C C14C 120.3(7) . . ?
C18C C19C H19C 119.9 . . ?
C14C C19C H19C 119.9 . . ?
C1C C20C C21C 118.7(6) . . ?
C1C C20C W1C 103.8(4) . . ?
C21C C20C W1C 137.5(4) . . ?
C22C C21C C24C 108.1(6) . . ?
C22C C21C C23C 107.5(6) . . ?
C24C C21C C23C 110.0(6) . . ?
C22C C21C C20C 113.9(6) . . ?
C24C C21C C20C 109.2(6) . . ?
C23C C21C C20C 108.2(5) . . ?
C21C C22C H22G 109.5 . . ?
C21C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C21C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C21C C23C H23G 109.5 . . ?
C21C C23C H23H 109.5 . . ?
H23G C23C H23H 109.5 . . ?
C21C C23C H23I 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C21C C24C H24G 109.5 . . ?
C21C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C21C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C10C C25C C28C 110.2(5) . . ?
C10C C25C C27C 110.8(5) . . ?
C28C C25C C27C 109.6(5) . . ?
C10C C25C C26C 111.6(5) . . ?
C28C C25C C26C 106.8(5) . . ?
C27C C25C C26C 107.7(5) . . ?
C25C C26C H26G 109.5 . . ?
C25C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
C25C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C25C C27C H27G 109.5 . . ?
C25C C27C H27H 109.5 . . ?
H27G C27C H27H 109.5 . . ?
C25C C27C H27I 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C25C C28C H28G 109.5 . . ?
C25C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
C25C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C32C C29C C16C 109.0(6) . . ?
C32C C29C C31C 108.4(6) . . ?
C16C C29C C31C 111.6(6) . . ?
C32C C29C C30C 108.4(6) . . ?
C16C C29C C30C 112.0(6) . . ?
C31C C29C C30C 107.3(6) . . ?
C29C C30C H30G 109.5 . . ?
C29C C30C H30H 109.5 . . ?
H30G C30C H30H 109.5 . . ?
C29C C30C H30I 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
C29C C31C H31G 109.5 . . ?
C29C C31C H31H 109.5 . . ?
H31G C31C H31H 109.5 . . ?
C29C C31C H31I 109.5 . . ?
H31G C31C H31I 109.5 . . ?
H31H C31C H31I 109.5 . . ?
C29C C32C H32G 109.5 . . ?
C29C C32C H32H 109.5 . . ?
H32G C32C H32H 109.5 . . ?
C29C C32C H32I 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
C38C C33C C34C 119.5(6) . . ?
C38C C33C N1C 121.6(6) . . ?
C34C C33C N1C 118.9(6) . . ?
C35C C34C C33C 119.3(7) . . ?
C35C C34C H34D 120.3 . . ?
C33C C34C H34D 120.3 . . ?
C36C C35C C34C 121.8(7) . . ?
C36C C35C H35D 119.1 . . ?
C34C C35C H35D 119.1 . . ?
C37C C36C C35C 118.0(7) . . ?
C37C C36C H36B 121.0 . . ?
C35C C36C H36B 121.0 . . ?
C36C C37C C38C 122.1(7) . . ?
C36C C37C H37D 119.0 . . ?
C38C C37C H37D 119.0 . . ?
C33C C38C C37C 119.3(7) . . ?
C33C C38C H38D 120.4 . . ?
C37C C38C H38D 120.4 . . ?
O4C C39C C40C 104.4(6) . . ?
O4C C39C H39E 110.9 . . ?
C40C C39C H39E 110.9 . . ?
O4C C39C H39F 110.9 . . ?
C40C C39C H39F 110.9 . . ?
H39E C39C H39F 108.9 . . ?
C41C C40C C39C 108.2(13) . . ?
C39C C40C C41Z 103.6(8) . . ?
C41C C40C H40X 110.1 . . ?
C39C C40C H40X 110.1 . . ?
C41C C40C H40Y 110.1 . . ?
C39C C40C H40Y 110.1 . . ?
H40X C40C H40Y 108.4 . . ?
C39C C40C H40Z 111.0 . . ?
C41Z C40C H40Z 111.0 . . ?
C39C C40C H40W 111.0 . . ?
C41Z C40C H40W 111.0 . . ?
H40Z C40C H40W 109.0 . . ?
C40C C41C C42C 115.5(19) . . ?
C40C C41C H41E 108.4 . . ?
C42C C41C H41E 108.4 . . ?
C40C C41C H41F 108.4 . . ?
C42C C41C H41F 108.4 . . ?
H41E C41C H41F 107.5 . . ?
O4C C42C C41C 103.2(13) . . ?
O4C C42C H42E 111.1 . . ?
C41C C42C H42E 111.1 . . ?
O4C C42C H42F 111.1 . . ?
C41C C42C H42F 111.1 . . ?
H42E C42C H42F 109.1 . . ?
C42Z C41Z C40C 105.0(11) . . ?
C42Z C41Z H41G 110.7 . . ?
C40C C41Z H41G 110.7 . . ?
C42Z C41Z H41H 110.7 . . ?
C40C C41Z H41H 110.7 . . ?
H41G C41Z H41H 108.8 . . ?
C41Z C42Z O4C 103.6(11) . . ?
C41Z C42Z H42G 111.0 . . ?
O4C C42Z H42G 111.0 . . ?
C41Z C42Z H42H 111.0 . . ?
O4C C42Z H42H 111.0 . . ?
H42G C42Z H42H 109.0 . . ?
C54 O5 C51 107.4(7) . . ?
O5 C51 C52 104.3(6) . . ?
O5 C51 H51A 110.9 . . ?
C52 C51 H51A 110.9 . . ?
O5 C51 H51B 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
C51 C52 C53 103.8(7) . . ?
C51 C52 H52A 111.0 . . ?
C53 C52 H52A 111.0 . . ?
C51 C52 H52B 111.0 . . ?
C53 C52 H52B 111.0 . . ?
H52A C52 H52B 109.0 . . ?
C54 C53 C52 105.7(7) . . ?
C54 C53 H53A 110.6 . . ?
C52 C53 H53A 110.6 . . ?
C54 C53 H53B 110.6 . . ?
C52 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?
O5 C54 C53 104.4(8) . . ?
O5 C54 H54A 110.9 . . ?
C53 C54 H54A 110.9 . . ?
O5 C54 H54B 110.9 . . ?
C53 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
C64 O6 C61 99.3(11) . . ?
C62 C61 O6 105.1(12) . . ?
C62 C61 H61A 110.7 . . ?
O6 C61 H61A 110.7 . . ?
C62 C61 H61B 110.7 . . ?
O6 C61 H61B 110.7 . . ?
H61A C61 H61B 108.8 . . ?
C61 C62 C63 96.8(12) . . ?
C61 C62 H62A 112.4 . . ?
C63 C62 H62A 112.4 . . ?
C61 C62 H62B 112.4 . . ?
C63 C62 H62B 112.4 . . ?
H62A C62 H62B 110.0 . . ?
C64 C63 C62 88.9(11) . . ?
C64 C63 H63A 113.8 . . ?
C62 C63 H63A 113.8 . . ?
C64 C63 H63B 113.8 . . ?
C62 C63 H63B 113.8 . . ?
H63A C63 H63B 111.1 . . ?
O6 C64 C63 101.9(11) . . ?
O6 C64 H64A 111.4 . . ?
C63 C64 H64A 111.4 . . ?
O6 C64 H64B 111.4 . . ?
C63 C64 H64B 111.4 . . ?
H64A C64 H64B 109.2 . . ?
C64' O6' C61' 110.0(14) . . ?
C62' C61' O6' 102.9(13) . . ?
C62' C61' H61C 111.2 . . ?
O6' C61' H61C 111.2 . . ?
C62' C61' H61D 111.2 . . ?
O6' C61' H61D 111.2 . . ?
H61C C61' H61D 109.1 . . ?
C61' C62' C63' 110.7(15) . . ?
C61' C62' H62C 109.5 . . ?
C63' C62' H62C 109.5 . . ?
C61' C62' H62D 109.5 . . ?
C63' C62' H62D 109.5 . . ?
H62C C62' H62D 108.1 . . ?
C62' C63' C64' 102.6(14) . . ?
C62' C63' H63C 111.2 . . ?
C64' C63' H63C 111.2 . . ?
C62' C63' H63D 111.2 . . ?
C64' C63' H63D 111.2 . . ?
H63C C63' H63D 109.2 . . ?
O6' C64' C63' 101.6(15) . . ?
O6' C64' H64C 111.5 . . ?
C63' C64' H64C 111.5 . . ?
O6' C64' H64D 111.5 . . ?
C63' C64' H64D 111.5 . . ?
H64C C64' H64D 109.3 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C71 C72 C73 117.1(12) . . ?
C71 C72 H72A 108.0 . . ?
C73 C72 H72A 108.0 . . ?
C71 C72 H72B 108.0 . . ?
C73 C72 H72B 108.0 . . ?
H72A C72 H72B 107.3 . . ?
C74 C73 C72 116.6(11) . . ?
C74 C73 H73A 108.2 . . ?
C72 C73 H73A 108.2 . . ?
C74 C73 H73B 108.2 . . ?
C72 C73 H73B 108.2 . . ?
H73A C73 H73B 107.3 . . ?
C73 C74 C75 115.1(11) . . ?
C73 C74 H74A 108.5 . . ?
C75 C74 H74A 108.5 . . ?
C73 C74 H74B 108.5 . . ?
C75 C74 H74B 108.5 . . ?
H74A C74 H74B 107.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C84 O8 C81 100.9(15) . . ?
C82 C81 O8 102.6(13) . . ?
C82 C81 H81A 111.2 . . ?
O8 C81 H81A 111.2 . . ?
C82 C81 H81B 111.2 . . ?
O8 C81 H81B 111.2 . . ?
H81A C81 H81B 109.2 . . ?
C81 C82 C83 107.3(14) . . ?
C81 C82 H82A 110.3 . . ?
C83 C82 H82A 110.3 . . ?
C81 C82 H82B 110.3 . . ?
C83 C82 H82B 110.3 . . ?
H82A C82 H82B 108.5 . . ?
C82 C83 C84 100.6(15) . . ?
C82 C83 H83A 111.7 . . ?
C84 C83 H83A 111.7 . . ?
C82 C83 H83B 111.7 . . ?
C84 C83 H83B 111.7 . . ?
H83A C83 H83B 109.4 . . ?
O8 C84 C83 101.2(17) . . ?
O8 C84 H84A 111.5 . . ?
C83 C84 H84A 111.5 . . ?
O8 C84 H84B 111.5 . . ?
C83 C84 H84B 111.5 . . ?
H84A C84 H84B 109.4 . . ?
C94 O9 C91 103.7(14) . . ?
C92 C91 O9 101.6(15) . . ?
C92 C91 H91A 111.5 . . ?
O9 C91 H91A 111.5 . . ?
C92 C91 H91B 111.5 . . ?
O9 C91 H91B 111.5 . . ?
H91A C91 H91B 109.3 . . ?
C91 C92 C93 100.7(17) . . ?
C91 C92 H92A 111.6 . . ?
C93 C92 H92A 111.6 . . ?
C91 C92 H92B 111.6 . . ?
C93 C92 H92B 111.6 . . ?
H92A C92 H92B 109.4 . . ?
C92 C93 C94 97.3(16) . . ?
C92 C93 H93A 112.3 . . ?
C94 C93 H93A 112.3 . . ?
C92 C93 H93B 112.3 . . ?
C94 C93 H93B 112.3 . . ?
H93A C93 H93B 109.9 . . ?
O9 C94 C93 109.5(16) . . ?
O9 C94 H94A 109.8 . . ?
C93 C94 H94A 109.8 . . ?
O9 C94 H94B 109.8 . . ?
C93 C94 H94B 109.8 . . ?
H94A C94 H94B 108.2 . . ?
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
W1A N1A 1.747(5) . ?
W1A O1A 1.936(4) . ?
W1A C20A 1.952(6) . ?
W1A O2A 1.962(4) . ?
W1A O4A 2.274(4) . ?
W1A C2A 2.632(5) . ?
O1A C9A 1.371(7) . ?
O2A C15A 1.358(7) . ?
O3A C1A 1.228(7) . ?
O4A C39A 1.448(7) . ?
O4A C42A 1.478(7) . ?
N1A C33A 1.385(7) . ?
C1A C20A 1.453(8) . ?
C1A C2A 1.550(8) . ?
C2A C3A 1.394(8) . ?
C2A C7A 1.406(8) . ?
C3A C4A 1.393(8) . ?
C3A C8A 1.477(9) . ?
C4A C5A 1.385(9) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.373(9) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.384(8) . ?
C6A H6AA 0.9500 . ?
C7A C14A 1.475(8) . ?
C8A C9A 1.411(8) . ?
C8A C13A 1.419(8) . ?
C9A C10A 1.412(8) . ?
C10A C11A 1.405(8) . ?
C10A C25A 1.547(9) . ?
C11A C12A 1.383(9) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.380(9) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C19A 1.380(8) . ?
C14A C15A 1.418(8) . ?
C15A C16A 1.401(8) . ?
C16A C17A 1.397(8) . ?
C16A C29A 1.547(8) . ?
C17A C18A 1.385(8) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.386(9) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.520(8) . ?
C21A C22A 1.519(8) . ?
C21A C24A 1.529(9) . ?
C21A C23A 1.546(9) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C28A 1.536(9) . ?
C25A C26A 1.545(9) . ?
C25A C27A 1.546(9) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C32A 1.511(8) . ?
C29A C30A 1.514(8) . ?
C29A C31A 1.524(8) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C38A 1.353(8) . ?
C33A C34A 1.366(8) . ?
C34A C35A 1.386(9) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.328(9) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.373(9) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.391(9) . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.512(8) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C41A 1.513(8) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C42A 1.505(8) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
W1B N1B 1.726(5) . ?
W1B C20B 1.942(7) . ?
W1B O1B 1.962(4) . ?
W1B O2B 1.969(4) . ?
W1B O4B 2.281(4) . ?
W1B C2B 2.639(6) . ?
O1B C9B 1.351(7) . ?
O2B C15B 1.357(7) . ?
O3B C1B 1.236(7) . ?
O4B C42B 1.450(7) . ?
O4B C39B 1.460(7) . ?
N1B C33B 1.400(7) . ?
C1B C20B 1.453(8) . ?
C1B C2B 1.545(8) . ?
C2B C7B 1.418(8) . ?
C2B C3B 1.419(8) . ?
C3B C4B 1.389(8) . ?
C3B C8B 1.486(8) . ?
C4B C5B 1.373(8) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.387(8) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.398(8) . ?
C6B H6BA 0.9500 . ?
C7B C14B 1.488(8) . ?
C8B C13B 1.391(8) . ?
C8B C9B 1.418(8) . ?
C9B C10B 1.413(8) . ?
C10B C11B 1.379(8) . ?
C10B C25B 1.528(9) . ?
C11B C12B 1.396(9) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.386(9) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C19B 1.396(8) . ?
C14B C15B 1.397(8) . ?
C15B C16B 1.414(8) . ?
C16B C17B 1.400(8) . ?
C16B C29B 1.520(8) . ?
C17B C18B 1.393(9) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.366(8) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.509(9) . ?
C21B C24B 1.536(9) . ?
C21B C22B 1.537(9) . ?
C21B C23B 1.543(9) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.509(9) . ?
C25B C27B 1.537(9) . ?
C25B C28B 1.543(9) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C30B 1.540(8) . ?
C29B C31B 1.548(9) . ?
C29B C32B 1.552(8) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C38Y 1.21(3) . ?
C33B C38B 1.389(10) . ?
C33B C34B 1.413(10) . ?
C33B C34Y 1.63(4) . ?
C34B C35B 1.375(12) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.477(12) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.278(11) . ?
C36B C37Y 1.48(4) . ?
C36B C35Y 1.52(3) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.407(11) . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?
C34Y C35Y 1.46(4) . ?
C34Y H34C 0.9500 . ?
C35Y H35C 0.9500 . ?
C37Y C38Y 1.38(4) . ?
C37Y H37C 0.9500 . ?
C38Y H38C 0.9500 . ?
C39B C40B 1.491(9) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.502(9) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.500(9) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
W1C N1C 1.737(5) . ?
W1C C20C 1.917(6) . ?
W1C O2C 1.954(4) . ?
W1C O1C 1.964(4) . ?
W1C O4C 2.277(4) . ?
W1C C2C 2.611(6) . ?
O1C C9C 1.369(7) . ?
O2C C15C 1.357(7) . ?
O3C C1C 1.229(7) . ?
O4C C42C 1.413(14) . ?
O4C C39C 1.448(7) . ?
O4C C42Z 1.565(17) . ?
N1C C33C 1.409(7) . ?
C1C C20C 1.449(8) . ?
C1C C2C 1.547(9) . ?
C2C C7C 1.403(9) . ?
C2C C3C 1.410(9) . ?
C3C C4C 1.392(8) . ?
C3C C8C 1.501(9) . ?
C4C C5C 1.369(9) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.369(9) . ?
C5C H5CA 0.9500 . ?
C6C C7C 1.416(8) . ?
C6C H6CA 0.9500 . ?
C7C C14C 1.465(9) . ?
C8C C13C 1.379(9) . ?
C8C C9C 1.389(8) . ?
C9C C10C 1.426(9) . ?
C10C C11C 1.386(8) . ?
C10C C25C 1.514(8) . ?
C11C C12C 1.381(9) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.396(9) . ?
C12C H12C 0.9500 . ?
C13C H13C 0.9500 . ?
C14C C19C 1.406(9) . ?
C14C C15C 1.410(9) . ?
C15C C16C 1.391(9) . ?
C16C C17C 1.394(9) . ?
C16C C29C 1.543(10) . ?
C17C C18C 1.381(10) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.367(10) . ?
C18C H18C 0.9500 . ?
C19C H19C 0.9500 . ?
C20C C21C 1.569(8) . ?
C21C C22C 1.519(8) . ?
C21C C24C 1.536(9) . ?
C21C C23C 1.552(10) . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C25C C28C 1.527(8) . ?
C25C C27C 1.532(8) . ?
C25C C26C 1.547(8) . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C C32C 1.533(9) . ?
C29C C31C 1.544(9) . ?
C29C C30C 1.548(9) . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
C31C H31G 0.9800 . ?
C31C H31H 0.9800 . ?
C31C H31I 0.9800 . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
C33C C38C 1.375(8) . ?
C33C C34C 1.391(9) . ?
C34C C35C 1.378(9) . ?
C34C H34D 0.9500 . ?
C35C C36C 1.372(9) . ?
C35C H35D 0.9500 . ?
C36C C37C 1.363(9) . ?
C36C H36B 0.9500 . ?
C37C C38C 1.386(8) . ?
C37C H37D 0.9500 . ?
C38C H38D 0.9500 . ?
C39C C40C 1.508(9) . ?
C39C H39E 0.9900 . ?
C39C H39F 0.9900 . ?
C40C C41C 1.20(2) . ?
C40C C41Z 1.545(16) . ?
C40C H40X 0.9900 . ?
C40C H40Y 0.9900 . ?
C40C H40Z 0.9900 . ?
C40C H40W 0.9900 . ?
C41C C42C 1.47(2) . ?
C41C H41E 0.9900 . ?
C41C H41F 0.9900 . ?
C42C H42E 0.9900 . ?
C42C H42F 0.9900 . ?
C41Z C42Z 1.51(2) . ?
C41Z H41G 0.9900 . ?
C41Z H41H 0.9900 . ?
C42Z H42G 0.9900 . ?
C42Z H42H 0.9900 . ?
O5 C54 1.368(9) . ?
O5 C51 1.465(9) . ?
C51 C52 1.488(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.526(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.479(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O6 C64 1.409(15) . ?
O6 C61 1.576(14) . ?
C61 C62 1.355(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.600(15) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.482(16) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O6' C64' 1.340(16) . ?
O6' C61' 1.530(15) . ?
C61' C62' 1.388(15) . ?
C61' H61C 0.9900 . ?
C61' H61D 0.9900 . ?
C62' C63' 1.408(16) . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
C63' C64' 1.560(17) . ?
C63' H63C 0.9900 . ?
C63' H63D 0.9900 . ?
C64' H64C 0.9900 . ?
C64' H64D 0.9900 . ?
C71 C72 1.447(18) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.554(17) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.517(16) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.537(17) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O8 C84 1.346(17) . ?
O8 C81 1.485(16) . ?
C81 C82 1.412(16) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.452(17) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.491(18) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O9 C94 1.335(17) . ?
O9 C91 1.515(16) . ?
C91 C92 1.405(17) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.443(17) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.466(18) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
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