#------------------------------------------------------------------------------
#$Date: 2020-09-12 01:48:54 +0300 (Sat, 12 Sep 2020) $
#$Revision: 256359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/52/4135247.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_4135247
loop_
_publ_author_name
'Smith, Jacob A.'
'Schouten, Anna'
'Wilde, Justin H.'
'Westendorff, Karl S.'
'Dickie, Diane A.'
'Ess, Daniel H.'
'Harman, W. Dean'
_publ_section_title
;
 Experiments and Direct Dynamics Simulations that Probe
 η2-Arene/Aryl-Hydride Equilibria of Tungsten Benzene Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c08032
_journal_year                    2020
_chemical_formula_sum            'C69 H110 B2 F6 N14 O7 P2 W2'
_chemical_formula_weight         1812.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                97.443(4)
_cell_angle_beta                 93.751(4)
_cell_angle_gamma                97.774(4)
_cell_formula_units_Z            2
_cell_length_a                   13.1384(15)
_cell_length_b                   14.6742(17)
_cell_length_c                   21.777(3)
_cell_measurement_reflns_used    9207
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      22.1260
_cell_measurement_theta_min      2.2002
_cell_volume                     4110.1(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.1181
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60372
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.41
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.905
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.041
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         15595
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                9468
_reflns_number_total             15595
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c08032_si_003.cif
_cod_data_source_block           Compound11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4110.1(8)
_cod_database_code               4135247
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W1 0.89010(2) 0.87305(2) 0.81089(2) 0.02123(9) Uani d . . . 1.0 . .
W W2 0.29371(2) 0.19735(2) 0.66672(2) 0.02438(9) Uani d . . . 1.0 . .
P P1 0.90645(14) 0.70139(13) 0.80316(8) 0.0248(4) Uani d . . . 1.0 . .
P P2 0.18071(16) 0.32442(14) 0.67748(9) 0.0310(5) Uani d . . . 1.0 . .
F F1 0.5207(4) 0.6339(4) 0.7369(2) 0.0664(16) Uani d . . . 1.0 . .
F F2 0.5250(3) 0.7343(3) 0.6733(2) 0.0495(13) Uani d . . . 1.0 . .
F F3 0.4253(3) 0.7428(4) 0.7462(2) 0.0751(18) Uani d . . . 1.0 . .
F F4 0.5010(5) 0.5172(4) 0.8345(2) 0.085(2) Uani d . . . 1.0 . .
F F5 0.6460(5) 0.4625(5) 0.8356(3) 0.114(3) Uani d . . . 1.0 . .
F F6 0.5273(4) 0.4059(4) 0.8874(2) 0.0822(19) Uani d . . . 1.0 . .
O O1 0.8017(4) 0.8465(3) 0.6781(2) 0.0310(13) Uani d . . . 1.0 . .
O O2 0.6475(4) 1.0655(4) 0.9733(2) 0.0414(14) Uani d . . . 1.0 . .
O O3 0.6634(4) 1.1373(4) 0.8893(2) 0.0388(13) Uani d . . . 1.0 . .
O O4 0.2866(4) 0.1798(3) 0.8016(2) 0.0356(13) Uani d . . . 1.0 . .
O O7 0.2453(4) 0.2630(4) 0.9878(2) 0.0475(15) Uani d . . . 1.0 . .
N N1 0.9775(4) 0.8950(4) 0.9062(2) 0.0247(14) Uani d . . . 1.0 . .
N N2 1.0755(4) 0.9421(4) 0.9144(2) 0.0231(14) Uani d . . . 1.0 . .
N N3 1.0436(4) 0.8852(4) 0.7743(3) 0.0249(14) Uani d . . . 1.0 . .
N N4 1.1292(4) 0.9401(4) 0.8049(2) 0.0221(14) Uani d . . . 1.0 . .
N N5 0.9413(4) 1.0262(4) 0.8240(2) 0.0227(14) Uani d . . . 1.0 . .
N N6 1.0385(4) 1.0651(4) 0.8506(2) 0.0207(14) Uani d . . . 1.0 . .
N N7 0.8352(4) 0.8577(4) 0.7336(3) 0.0219(13) Uani d . . . 1.0 . .
N N8 0.2824(4) 0.2021(4) 0.5627(2) 0.0301(15) Uani d . . . 1.0 . .
N N9 0.2331(5) 0.1268(4) 0.5230(3) 0.0334(16) Uani d . . . 1.0 . .
N N10 0.1434(4) 0.1064(4) 0.6482(2) 0.0226(14) Uani d . . . 1.0 . .
N N11 0.1150(4) 0.0498(4) 0.5935(2) 0.0258(14) Uani d . . . 1.0 . .
N N12 0.3343(5) 0.0564(4) 0.6362(3) 0.0319(16) Uani d . . . 1.0 . .
N N13 0.2872(5) 0.0037(4) 0.5818(3) 0.0329(16) Uani d . . . 1.0 . .
N N14 0.2933(4) 0.1889(4) 0.7465(3) 0.0256(14) Uani d . . . 1.0 . .
C C1 0.9621(5) 0.8607(5) 0.9602(3) 0.0249(17) Uani d . . . 1.0 . .
H H1 0.900626 0.82388 0.968334 0.03 Uiso calc U . R 1.0 . .
C C2 1.0482(5) 0.8867(5) 1.0015(3) 0.0268(17) Uani d . . . 1.0 . .
H H2A 1.057043 0.872331 1.042655 0.032 Uiso calc U . R 1.0 . .
C C3 1.1177(5) 0.9372(5) 0.9711(3) 0.0239(17) Uani d . . . 1.0 . .
H H3 1.18524 0.964641 0.987521 0.029 Uiso calc U . R 1.0 . .
C C4 1.0715(5) 0.8555(5) 0.7178(3) 0.0270(18) Uani d . . . 1.0 . .
H H4 1.027161 0.816003 0.68618 0.032 Uiso calc U . R 1.0 . .
C C5 1.1720(5) 0.8895(5) 0.7114(3) 0.0321(19) Uani d . . . 1.0 . .
H H5 1.209638 0.878181 0.676056 0.039 Uiso calc U . R 1.0 . .
C C6 1.2071(5) 0.9438(5) 0.7675(3) 0.0295(18) Uani d . . . 1.0 . .
H H6 1.274152 0.977814 0.777874 0.035 Uiso calc U . R 1.0 . .
C C7 0.8950(6) 1.0981(5) 0.8122(3) 0.0288(18) Uani d . . . 1.0 . .
H H7 0.826633 1.092773 0.793662 0.035 Uiso calc U . R 1.0 . .
C C8 0.9590(5) 1.1815(5) 0.8305(3) 0.0300(18) Uani d . . . 1.0 . .
H H8 0.943732 1.242236 0.827384 0.036 Uiso calc U . R 1.0 . .
C C9 1.0490(6) 1.1572(5) 0.8541(3) 0.0267(18) Uani d . . . 1.0 . .
H H9 1.1091 1.19909 0.870282 0.032 Uiso calc U . R 1.0 . .
C C10 0.7475(5) 0.8168(5) 0.8543(3) 0.0254(18) Uani d . . . 1.0 . .
H H10 0.769(5) 0.799(5) 0.892(3) 0.031 Uiso d U . . 1.0 . .
C C11 0.7546(5) 0.9170(5) 0.8548(3) 0.0223(16) Uani d . . . 1.0 . .
H H11 0.774467 0.951006 0.897613 0.027 Uiso calc U . R 1.0 . .
C C12 0.6647(5) 0.9552(5) 0.8229(3) 0.0239(17) Uani d . . . 1.0 . .
H H12 0.693415 1.014404 0.808144 0.029 Uiso calc U . R 1.0 . .
C C13 0.6148(5) 0.8873(5) 0.7656(3) 0.0304(19) Uani d . . . 1.0 . .
H H13A 0.545899 0.903423 0.75435 0.036 Uiso calc U . R 1.0 . .
H H13B 0.657209 0.896141 0.730338 0.036 Uiso calc U . R 1.0 . .
C C14 0.6030(5) 0.7871(5) 0.7743(3) 0.0265(17) Uani d . . . 1.0 . .
C C15 0.6655(5) 0.7568(5) 0.8149(3) 0.0256(18) Uani d . . . 1.0 . .
H H15 0.655849 0.6924 0.818419 0.031 Uiso calc U . R 1.0 . .
C C16 0.5210(6) 0.7247(7) 0.7344(4) 0.043(2) Uani d . . . 1.0 . .
C C17 0.5840(6) 0.9791(6) 0.8718(3) 0.033(2) Uani d . . . 1.0 . .
C C18 0.5457(6) 0.9004(5) 0.9077(3) 0.037(2) Uani d . . . 1.0 . .
H H18A 0.509878 0.84748 0.878576 0.056 Uiso calc U . R 1.0 . .
H H18B 0.498193 0.921765 0.937382 0.056 Uiso calc U . R 1.0 . .
H H18C 0.604566 0.881236 0.930158 0.056 Uiso calc U . R 1.0 . .
C C19 0.4891(5) 1.0106(6) 0.8394(3) 0.036(2) Uani d . . . 1.0 . .
H H19A 0.512162 1.057674 0.813267 0.053 Uiso calc U . R 1.0 . .
H H19B 0.447237 1.03702 0.870862 0.053 Uiso calc U . R 1.0 . .
H H19C 0.447674 0.957072 0.813474 0.053 Uiso calc U . R 1.0 . .
C C20 0.6348(5) 1.0620(6) 0.9179(4) 0.0320(19) Uani d . . . 1.0 . .
C C21 0.7074(6) 1.2206(6) 0.9300(4) 0.051(2) Uani d . . . 1.0 . .
H H21A 0.720489 1.271975 0.905569 0.076 Uiso calc U . R 1.0 . .
H H21B 0.772364 1.210808 0.951103 0.076 Uiso calc U . R 1.0 . .
H H21C 0.659184 1.23584 0.96094 0.076 Uiso calc U . R 1.0 . .
C C22 1.0378(5) 0.6723(5) 0.7950(3) 0.0273(18) Uani d . . . 1.0 . .
H H22A 1.033676 0.60381 0.787839 0.033 Uiso calc U . R 1.0 . .
H H22B 1.063748 0.696239 0.75759 0.033 Uiso calc U . R 1.0 . .
C C23 1.1150(5) 0.7102(5) 0.8499(3) 0.0280(18) Uani d . . . 1.0 . .
H H23A 1.112103 0.777295 0.861127 0.034 Uiso calc U . R 1.0 . .
H H23B 1.095172 0.678889 0.885938 0.034 Uiso calc U . R 1.0 . .
C C24 1.2232(5) 0.6971(5) 0.8378(4) 0.034(2) Uani d . . . 1.0 . .
H H24A 1.244343 0.731583 0.803482 0.041 Uiso calc U . R 1.0 . .
H H24B 1.225089 0.630392 0.824086 0.041 Uiso calc U . R 1.0 . .
C C25 1.3009(6) 0.7300(6) 0.8944(4) 0.049(2) Uani d . . . 1.0 . .
H H25A 1.369963 0.719875 0.883349 0.073 Uiso calc U . R 1.0 . .
H H25B 1.281834 0.694786 0.928307 0.073 Uiso calc U . R 1.0 . .
H H25C 1.300518 0.796269 0.907943 0.073 Uiso calc U . R 1.0 . .
C C26 0.8309(5) 0.6275(5) 0.7375(3) 0.0324(19) Uani d . . . 1.0 . .
H H26A 0.823855 0.562634 0.746435 0.039 Uiso calc U . R 1.0 . .
H H26B 0.760903 0.645334 0.734975 0.039 Uiso calc U . R 1.0 . .
C C27 0.8726(6) 0.6297(5) 0.6735(3) 0.0343(19) Uani d . . . 1.0 . .
H H27A 0.880319 0.694227 0.66388 0.041 Uiso calc U . R 1.0 . .
H H27B 0.941751 0.609903 0.674829 0.041 Uiso calc U . R 1.0 . .
C C28 0.8035(8) 0.5677(6) 0.6229(4) 0.066(3) Uani d . . . 1.0 . .
H H28A 0.735743 0.589976 0.620059 0.08 Uiso calc U . R 1.0 . .
H H28B 0.792291 0.504056 0.634021 0.08 Uiso calc U . R 1.0 . .
C C29 0.8465(9) 0.5643(8) 0.5598(4) 0.096(4) Uani d . . . 1.0 . .
H H29A 0.796883 0.525081 0.52851 0.143 Uiso calc U . R 1.0 . .
H H29B 0.911463 0.538421 0.561426 0.143 Uiso calc U . R 1.0 . .
H H29C 0.859099 0.627275 0.548726 0.143 Uiso calc U . R 1.0 . .
C C30 0.8678(5) 0.6428(5) 0.8693(3) 0.0257(17) Uani d . . . 1.0 . .
H H30A 0.896983 0.683971 0.907825 0.031 Uiso calc U . R 1.0 . .
H H30B 0.791784 0.637283 0.868946 0.031 Uiso calc U . R 1.0 . .
C C31 0.8979(6) 0.5465(5) 0.8734(4) 0.0342(19) Uani d . . . 1.0 . .
H H31A 0.866458 0.50339 0.83622 0.041 Uiso calc U . R 1.0 . .
H H31B 0.973733 0.550382 0.873383 0.041 Uiso calc U . R 1.0 . .
C C32 0.8640(6) 0.5078(5) 0.9310(3) 0.0343(19) Uani d . . . 1.0 . .
H H32A 0.887386 0.554973 0.967743 0.041 Uiso calc U . R 1.0 . .
H H32B 0.787694 0.496201 0.928183 0.041 Uiso calc U . R 1.0 . .
C C33 0.9048(6) 0.4188(5) 0.9406(4) 0.045(2) Uani d . . . 1.0 . .
H H33A 0.880241 0.371077 0.905093 0.067 Uiso calc U . R 1.0 . .
H H33B 0.880271 0.397818 0.978713 0.067 Uiso calc U . R 1.0 . .
H H33C 0.980324 0.429925 0.944385 0.067 Uiso calc U . R 1.0 . .
C C34 0.3129(6) 0.2671(6) 0.5269(3) 0.043(2) Uani d . . . 1.0 . .
H H34 0.350468 0.326615 0.54188 0.051 Uiso calc U . R 1.0 . .
C C35 0.2814(6) 0.2346(6) 0.4648(4) 0.050(3) Uani d . . . 1.0 . .
H H35 0.292467 0.266786 0.430109 0.06 Uiso calc U . R 1.0 . .
C C36 0.2315(6) 0.1471(7) 0.4642(4) 0.049(3) Uani d . . . 1.0 . .
H H36 0.200571 0.106669 0.428241 0.059 Uiso calc U . R 1.0 . .
C C37 0.0664(5) 0.0914(5) 0.6847(3) 0.0245(17) Uani d . . . 1.0 . .
H H37 0.065701 0.121024 0.726074 0.029 Uiso calc U . R 1.0 . .
C C38 -0.0122(5) 0.0263(5) 0.6530(3) 0.0304(18) Uani d . . . 1.0 . .
H H38 -0.07598 0.003925 0.667826 0.036 Uiso calc U . R 1.0 . .
C C39 0.0213(6) 0.0007(5) 0.5956(3) 0.0314(19) Uani d . . . 1.0 . .
H H39 -0.015144 -0.043694 0.563188 0.038 Uiso calc U . R 1.0 . .
C C40 0.3992(6) 0.0066(6) 0.6596(4) 0.038(2) Uani d . . . 1.0 . .
H H40 0.442407 0.025824 0.697021 0.046 Uiso calc U . R 1.0 . .
C C41 0.3960(7) -0.0802(6) 0.6211(4) 0.051(2) Uani d . . . 1.0 . .
H H41 0.434371 -0.128983 0.627699 0.062 Uiso calc U . R 1.0 . .
C C42 0.3260(7) -0.0775(6) 0.5731(4) 0.048(2) Uani d . . . 1.0 . .
H H42 0.30723 -0.125063 0.538676 0.057 Uiso calc U . R 1.0 . .
C C43 0.4186(6) 0.3214(6) 0.6731(4) 0.034(2) Uani d . . . 1.0 . .
H H43 0.409(5) 0.361(5) 0.633(3) 0.04 Uiso d U . . 1.0 . .
C C44 0.4604(5) 0.2353(5) 0.6655(3) 0.0329(19) Uani d . . . 1.0 . .
H H44 0.481527 0.221739 0.622336 0.04 Uiso calc U . R 1.0 . .
C C45 0.5447(5) 0.2190(7) 0.7131(4) 0.048(2) Uani d . . D 1.0 . .
H H45 0.524803 0.152466 0.718512 0.058 Uiso calc U P R 0.318(6) A 1
H H45A 0.53944 0.151016 0.715812 0.058 Uiso calc U P R 0.682(6) A 2
C C46 0.5318(6) 0.2732(7) 0.7791(4) 0.058(3) Uani d . . . 1.0 . .
H H46A 0.476988 0.236626 0.798554 0.07 Uiso calc U . R 1.0 . .
H H46B 0.596832 0.27739 0.805629 0.07 Uiso calc U . R 1.0 . .
C C47 0.5057(6) 0.3681(6) 0.7784(4) 0.046(2) Uani d . . . 1.0 . .
C C48 0.4518(6) 0.3872(6) 0.7298(3) 0.041(2) Uani d . . . 1.0 . .
H H48 0.433046 0.447688 0.731593 0.049 Uiso calc U . R 1.0 . .
C C49 0.5440(8) 0.4389(8) 0.8323(4) 0.059(3) Uani d . . . 1.0 . .
C C55 0.1465(6) 0.3567(5) 0.7571(3) 0.035(2) Uani d . . . 1.0 . .
H H55A 0.092917 0.397872 0.755341 0.043 Uiso calc U . R 1.0 . .
H H55B 0.115255 0.299587 0.772379 0.043 Uiso calc U . R 1.0 . .
C C56 0.2325(7) 0.4046(5) 0.8040(3) 0.041(2) Uani d . . . 1.0 . .
H H56A 0.265007 0.461464 0.788889 0.049 Uiso calc U . R 1.0 . .
H H56B 0.285506 0.363085 0.807211 0.049 Uiso calc U . R 1.0 . .
C C57 0.1973(8) 0.4311(6) 0.8685(4) 0.058(3) Uani d . . . 1.0 . .
H H57A 0.145203 0.473501 0.865484 0.07 Uiso calc U . R 1.0 . .
H H57B 0.163844 0.374405 0.883408 0.07 Uiso calc U . R 1.0 . .
C C58 0.2844(8) 0.4777(6) 0.9155(4) 0.067(3) Uani d . . . 1.0 . .
H H58A 0.337355 0.436962 0.917975 0.101 Uiso calc U . R 1.0 . .
H H58B 0.257905 0.490051 0.95637 0.101 Uiso calc U . R 1.0 . .
H H58C 0.314557 0.536459 0.902798 0.101 Uiso calc U . R 1.0 . .
C C59 0.0499(6) 0.2952(6) 0.6373(3) 0.038(2) Uani d . . . 1.0 . .
H H59A 0.014796 0.239295 0.652403 0.045 Uiso calc U . R 1.0 . .
H H59B 0.010759 0.346868 0.649384 0.045 Uiso calc U . R 1.0 . .
C C60 0.0450(6) 0.2770(6) 0.5671(4) 0.044(2) Uani d . . . 1.0 . .
H H60A 0.084049 0.22534 0.554919 0.052 Uiso calc U . R 1.0 . .
H H60B 0.079699 0.332933 0.551891 0.052 Uiso calc U . R 1.0 . .
C C61 -0.0636(6) 0.2528(7) 0.5348(5) 0.060(3) Uani d . . . 1.0 . .
H H61A -0.0606 0.230785 0.490146 0.072 Uiso calc U P R 0.512(16) B 1
H H61B -0.103331 0.202705 0.553578 0.072 Uiso calc U P R 0.512(16) B 1
H H61C -0.09528 0.192486 0.545772 0.072 Uiso calc U P R 0.488(16) B 2
H H61D -0.105424 0.300455 0.550986 0.072 Uiso calc U P R 0.488(16) B 2
C C63 0.2255(6) 0.4361(5) 0.6512(4) 0.044(2) Uani d . . D 1.0 . .
H H63A 0.29197 0.461875 0.675319 0.053 Uiso calc U . R 1.0 . .
H H63B 0.240515 0.422423 0.60728 0.053 Uiso calc U . R 1.0 . .
C C64 0.1591(8) 0.5120(5) 0.6548(4) 0.066(3) Uani d . . D 1.0 . .
H H64A 0.146505 0.532635 0.698453 0.08 Uiso calc U P R 0.593(11) C 1
H H64B 0.092004 0.490885 0.630308 0.08 Uiso calc U P R 0.593(11) C 1
H H64C 0.105796 0.494495 0.619443 0.08 Uiso calc U P R 0.407(11) C 2
H H64D 0.122569 0.507863 0.69296 0.08 Uiso calc U P R 0.407(11) C 2
C C67 0.3392(7) 0.2711(6) 0.9891(3) 0.036(2) Uani d . . . 1.0 . .
C C68 0.3926(6) 0.2091(6) 0.9462(3) 0.042(2) Uani d . . . 1.0 . .
H H68A 0.44117 0.17982 0.970482 0.062 Uiso calc U . R 1.0 . .
H H68B 0.430229 0.245857 0.918144 0.062 Uiso calc U . R 1.0 . .
H H68C 0.341503 0.160979 0.921761 0.062 Uiso calc U . R 1.0 . .
C C69 0.4055(6) 0.3431(6) 1.0342(4) 0.047(2) Uani d . . . 1.0 . .
H H69A 0.362782 0.385866 1.054518 0.07 Uiso calc U . R 1.0 . .
H H69B 0.457069 0.37776 1.012147 0.07 Uiso calc U . R 1.0 . .
H H69C 0.440314 0.313185 1.065545 0.07 Uiso calc U . R 1.0 . .
B B1 1.1184(7) 1.0026(6) 0.8661(4) 0.027(2) Uani d . . . 1.0 . .
H H1A 1.188(5) 1.039(5) 0.884(3) 0.033 Uiso d U . . 1.0 . .
B B2 0.1964(6) 0.0356(7) 0.5468(4) 0.031(2) Uani d . . . 1.0 . .
H H2 0.165(4) -0.025(4) 0.506(3) 0.018(16) Uiso d . . . 1.0 . .
O O5 0.664(2) 0.196(3) 0.5620(10) 0.040(7) Uani d . P D 0.318(6) A 1
O O6 0.6023(15) 0.0748(12) 0.6087(9) 0.047(2) Uani d . P D 0.318(6) A 1
C C50 0.6473(14) 0.2174(17) 0.6783(11) 0.038(3) Uani d . P D 0.318(6) A 1
C C51 0.693(3) 0.3172(17) 0.671(2) 0.042(4) Uani d . P D 0.318(6) A 1
H H51A 0.643789 0.344008 0.645425 0.063 Uiso calc U P R 0.318(6) A 1
H H51B 0.757469 0.316473 0.651028 0.063 Uiso calc U P R 0.318(6) A 1
H H51C 0.706442 0.354818 0.712125 0.063 Uiso calc U P R 0.318(6) A 1
C C52 0.7367(18) 0.175(2) 0.7088(14) 0.053(4) Uani d . P D 0.318(6) A 1
H H52A 0.743822 0.196193 0.753746 0.08 Uiso calc U P R 0.318(6) A 1
H H52B 0.800986 0.196204 0.69107 0.08 Uiso calc U P R 0.318(6) A 1
H H52C 0.721732 0.10753 0.701055 0.08 Uiso calc U P R 0.318(6) A 1
C C53 0.644(2) 0.1677(15) 0.6109(13) 0.038(3) Uani d . P D 0.318(6) A 1
C C54 0.581(2) 0.0172(19) 0.5490(14) 0.067(4) Uani d . P . 0.318(6) A 1
H H54A 0.537697 0.046348 0.521478 0.1 Uiso calc U P R 0.318(6) A 1
H H54B 0.545989 -0.044091 0.554363 0.1 Uiso calc U P R 0.318(6) A 1
H H54C 0.646549 0.010203 0.530553 0.1 Uiso calc U P R 0.318(6) A 1
C C62 -0.1146(12) 0.3381(13) 0.5425(9) 0.063(7) Uani d . P . 0.512(16) B 1
H H62A -0.128541 0.352867 0.586075 0.095 Uiso calc U P R 0.512(16) B 1
H H62B -0.179586 0.327312 0.516124 0.095 Uiso calc U P R 0.512(16) B 1
H H62C -0.069043 0.390175 0.530397 0.095 Uiso calc U P R 0.512(16) B 1
C C65 0.2218(16) 0.5902(10) 0.6273(10) 0.092(4) Uani d . P D 0.593(11) C 1
H H65A 0.290229 0.606492 0.651023 0.111 Uiso calc U P R 0.593(11) C 1
H H65B 0.233005 0.567347 0.583865 0.111 Uiso calc U P R 0.593(11) C 1
C C66 0.1740(16) 0.6721(12) 0.6281(8) 0.092(4) Uani d . P D 0.593(11) C 1
H H66A 0.198827 0.714895 0.666163 0.138 Uiso calc U P R 0.593(11) C 1
H H66B 0.099018 0.65537 0.626986 0.138 Uiso calc U P R 0.593(11) C 1
H H66C 0.191218 0.702348 0.591825 0.138 Uiso calc U P R 0.593(11) C 1
O O5A 0.6853(12) 0.1950(12) 0.5908(6) 0.055(4) Uani d . P D 0.682(6) A 2
O O6A 0.6610(6) 0.0958(5) 0.6596(4) 0.047(2) Uani d . P D 0.682(6) A 2
C C50A 0.6561(8) 0.2562(8) 0.6980(6) 0.038(3) Uani d . P D 0.682(6) A 2
C C51A 0.6740(14) 0.3519(8) 0.6761(9) 0.042(4) Uani d . P D 0.682(6) A 2
H H51D 0.621536 0.354882 0.642597 0.063 Uiso calc U P R 0.682(6) A 2
H H51E 0.74259 0.361863 0.66088 0.063 Uiso calc U P R 0.682(6) A 2
H H51F 0.669229 0.400201 0.71098 0.063 Uiso calc U P R 0.682(6) A 2
C C52A 0.7384(9) 0.2477(10) 0.7499(6) 0.053(4) Uani d . P D 0.682(6) A 2
H H52D 0.742915 0.300914 0.782712 0.08 Uiso calc U P R 0.682(6) A 2
H H52E 0.805387 0.246711 0.732712 0.08 Uiso calc U P R 0.682(6) A 2
H H52F 0.719213 0.190109 0.767368 0.08 Uiso calc U P R 0.682(6) A 2
C C53A 0.6699(9) 0.1844(9) 0.6438(7) 0.038(3) Uani d . P D 0.682(6) A 2
C C54A 0.6759(11) 0.0229(9) 0.6112(7) 0.067(4) Uani d . P . 0.682(6) A 2
H H54D 0.615247 0.009527 0.581043 0.1 Uiso calc U P R 0.682(6) A 2
H H54E 0.685391 -0.033273 0.629559 0.1 Uiso calc U P R 0.682(6) A 2
H H54F 0.737049 0.042849 0.590222 0.1 Uiso calc U P R 0.682(6) A 2
C C62A -0.0683(17) 0.2465(15) 0.4656(9) 0.081(9) Uani d . P . 0.488(16) B 2
H H62D -0.060485 0.309144 0.453873 0.121 Uiso calc U P R 0.488(16) B 2
H H62E -0.134865 0.211983 0.447487 0.121 Uiso calc U P R 0.488(16) B 2
H H62F -0.012537 0.214156 0.450077 0.121 Uiso calc U P R 0.488(16) B 2
C C65A 0.197(2) 0.6129(11) 0.6553(12) 0.092(4) Uani d . P D 0.407(11) C 2
H H65C 0.138579 0.648239 0.65326 0.111 Uiso calc U P R 0.407(11) C 2
H H65D 0.241395 0.637653 0.694158 0.111 Uiso calc U P R 0.407(11) C 2
C C66A 0.255(2) 0.623(2) 0.6032(12) 0.092(4) Uani d . P D 0.407(11) C 2
H H66D 0.286759 0.687602 0.605247 0.138 Uiso calc U P R 0.407(11) C 2
H H66E 0.209618 0.604324 0.56496 0.138 Uiso calc U P R 0.407(11) C 2
H H66F 0.309489 0.582915 0.603516 0.138 Uiso calc U P R 0.407(11) C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N7 W1 C11 . . 96.6(2) ?
N7 W1 N3 . . 88.2(2) ?
C11 W1 N3 . . 158.7(2) ?
N7 W1 N5 . . 99.5(2) ?
C11 W1 N5 . . 81.9(2) ?
N3 W1 N5 . . 76.8(2) ?
N7 W1 C10 . . 97.3(3) ?
C11 W1 C10 . . 38.1(2) ?
N3 W1 C10 . . 161.7(2) ?
N5 W1 C10 . . 119.1(2) ?
N7 W1 N1 . . 173.9(2) ?
C11 W1 N1 . . 89.1(2) ?
N3 W1 N1 . . 85.7(2) ?
N5 W1 N1 . . 78.8(2) ?
C10 W1 N1 . . 88.7(2) ?
N7 W1 P1 . . 91.03(18) ?
C11 W1 P1 . . 116.44(18) ?
N3 W1 P1 . . 84.10(16) ?
N5 W1 P1 . . 157.83(15) ?
C10 W1 P1 . . 78.3(2) ?
N1 W1 P1 . . 88.66(15) ?
N14 W2 C44 . . 96.9(3) ?
N14 W2 N10 . . 90.6(2) ?
C44 W2 N10 . . 156.4(3) ?
N14 W2 N12 . . 97.3(2) ?
C44 W2 N12 . . 81.3(3) ?
N10 W2 N12 . . 75.6(2) ?
N14 W2 C43 . . 98.1(3) ?
C44 W2 C43 . . 37.7(3) ?
N10 W2 C43 . . 162.2(3) ?
N12 W2 C43 . . 118.3(3) ?
N14 W2 N8 . . 175.8(2) ?
C44 W2 N8 . . 87.1(2) ?
N10 W2 N8 . . 85.1(2) ?
N12 W2 N8 . . 82.0(2) ?
C43 W2 N8 . . 85.9(2) ?
N14 W2 P2 . . 91.13(19) ?
C44 W2 P2 . . 119.2(2) ?
N10 W2 P2 . . 82.74(15) ?
N12 W2 P2 . . 156.81(17) ?
C43 W2 P2 . . 81.6(2) ?
N8 W2 P2 . . 88.03(16) ?
C26 P1 C30 . . 102.5(3) ?
C26 P1 C22 . . 102.9(3) ?
C30 P1 C22 . . 102.0(3) ?
C26 P1 W1 . . 115.1(3) ?
C30 P1 W1 . . 116.6(2) ?
C22 P1 W1 . . 115.6(2) ?
C55 P2 C63 . . 104.3(4) ?
C55 P2 C59 . . 99.2(3) ?
C63 P2 C59 . . 101.5(4) ?
C55 P2 W2 . . 114.2(3) ?
C63 P2 W2 . . 118.9(3) ?
C59 P2 W2 . . 116.1(3) ?
C20 O3 C21 . . 115.5(6) ?
C1 N1 N2 . . 105.2(5) ?
C1 N1 W1 . . 134.7(5) ?
N2 N1 W1 . . 119.4(4) ?
C3 N2 N1 . . 110.0(5) ?
C3 N2 B1 . . 128.0(6) ?
N1 N2 B1 . . 121.4(6) ?
C4 N3 N4 . . 105.5(5) ?
C4 N3 W1 . . 130.3(5) ?
N4 N3 W1 . . 123.6(4) ?
C6 N4 N3 . . 109.9(5) ?
C6 N4 B1 . . 129.2(6) ?
N3 N4 B1 . . 119.3(5) ?
C7 N5 N6 . . 104.9(6) ?
C7 N5 W1 . . 133.3(5) ?
N6 N5 W1 . . 121.8(4) ?
C9 N6 N5 . . 110.0(6) ?
C9 N6 B1 . . 129.6(6) ?
N5 N6 B1 . . 120.2(6) ?
O1 N7 W1 . . 176.6(5) ?
C34 N8 N9 . . 106.1(6) ?
C34 N8 W2 . . 134.1(5) ?
N9 N8 W2 . . 119.7(4) ?
C36 N9 N8 . . 109.2(6) ?
C36 N9 B2 . . 129.7(7) ?
N8 N9 B2 . . 120.9(6) ?
C37 N10 N11 . . 106.5(5) ?
C37 N10 W2 . . 130.7(5) ?
N11 N10 W2 . . 122.8(4) ?
C39 N11 N10 . . 110.1(5) ?
C39 N11 B2 . . 129.6(6) ?
N10 N11 B2 . . 118.8(5) ?
C40 N12 N13 . . 106.3(6) ?
C40 N12 W2 . . 133.2(5) ?
N13 N12 W2 . . 120.5(5) ?
C42 N13 N12 . . 109.1(6) ?
C42 N13 B2 . . 130.2(7) ?
N12 N13 B2 . . 120.1(6) ?
O4 N14 W2 . . 175.8(5) ?
N1 C1 C2 . . 110.5(6) ?
N1 C1 H1 . . 124.8 ?
C2 C1 H1 . . 124.8 ?
C3 C2 C1 . . 105.5(6) ?
C3 C2 H2A . . 127.3 ?
C1 C2 H2A . . 127.3 ?
N2 C3 C2 . . 108.9(6) ?
N2 C3 H3 . . 125.6 ?
C2 C3 H3 . . 125.6 ?
N3 C4 C5 . . 111.5(6) ?
N3 C4 H4 . . 124.3 ?
C5 C4 H4 . . 124.3 ?
C4 C5 C6 . . 105.2(6) ?
C4 C5 H5 . . 127.4 ?
C6 C5 H5 . . 127.4 ?
N4 C6 C5 . . 108.0(6) ?
N4 C6 H6 . . 126.0 ?
C5 C6 H6 . . 126.0 ?
N5 C7 C8 . . 111.5(7) ?
N5 C7 H7 . . 124.2 ?
C8 C7 H7 . . 124.2 ?
C9 C8 C7 . . 104.8(7) ?
C9 C8 H8 . . 127.6 ?
C7 C8 H8 . . 127.6 ?
N6 C9 C8 . . 108.8(7) ?
N6 C9 H9 . . 125.6 ?
C8 C9 H9 . . 125.6 ?
C15 C10 C11 . . 118.5(7) ?
C15 C10 W1 . . 118.7(5) ?
C11 C10 W1 . . 69.1(4) ?
C15 C10 H10 . . 119.(4) ?
C11 C10 H10 . . 114.(4) ?
W1 C10 H10 . . 108.(4) ?
C10 C11 C12 . . 118.5(6) ?
C10 C11 W1 . . 72.8(4) ?
C12 C11 W1 . . 126.5(4) ?
C10 C11 H11 . . 111.2 ?
C12 C11 H11 . . 111.2 ?
W1 C11 H11 . . 111.2 ?
C11 C12 C13 . . 111.0(6) ?
C11 C12 C17 . . 109.9(5) ?
C13 C12 C17 . . 112.6(6) ?
C11 C12 H12 . . 107.7 ?
C13 C12 H12 . . 107.7 ?
C17 C12 H12 . . 107.7 ?
C14 C13 C12 . . 114.7(6) ?
C14 C13 H13A . . 108.6 ?
C12 C13 H13A . . 108.6 ?
C14 C13 H13B . . 108.6 ?
C12 C13 H13B . . 108.6 ?
H13A C13 H13B . . 107.6 ?
C15 C14 C16 . . 122.4(7) ?
C15 C14 C13 . . 121.1(7) ?
C16 C14 C13 . . 116.5(7) ?
C14 C15 C10 . . 123.4(7) ?
C14 C15 H15 . . 118.3 ?
C10 C15 H15 . . 118.3 ?
F1 C16 F3 . . 106.4(7) ?
F1 C16 F2 . . 105.4(7) ?
F3 C16 F2 . . 103.2(7) ?
F1 C16 C14 . . 115.3(7) ?
F3 C16 C14 . . 113.0(7) ?
F2 C16 C14 . . 112.5(7) ?
C20 C17 C18 . . 108.7(6) ?
C20 C17 C19 . . 106.1(6) ?
C18 C17 C19 . . 108.2(6) ?
C20 C17 C12 . . 107.8(6) ?
C18 C17 C12 . . 115.2(6) ?
C19 C17 C12 . . 110.5(5) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O2 C20 O3 . . 121.4(7) ?
O2 C20 C17 . . 126.8(8) ?
O3 C20 C17 . . 111.8(6) ?
O3 C21 H21A . . 109.5 ?
O3 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O3 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 P1 . . 115.0(5) ?
C23 C22 H22A . . 108.5 ?
P1 C22 H22A . . 108.5 ?
C23 C22 H22B . . 108.5 ?
P1 C22 H22B . . 108.5 ?
H22A C22 H22B . . 107.5 ?
C24 C23 C22 . . 113.3(6) ?
C24 C23 H23A . . 108.9 ?
C22 C23 H23A . . 108.9 ?
C24 C23 H23B . . 108.9 ?
C22 C23 H23B . . 108.9 ?
H23A C23 H23B . . 107.7 ?
C23 C24 C25 . . 113.6(6) ?
C23 C24 H24A . . 108.8 ?
C25 C24 H24A . . 108.8 ?
C23 C24 H24B . . 108.8 ?
C25 C24 H24B . . 108.8 ?
H24A C24 H24B . . 107.7 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C27 C26 P1 . . 117.0(5) ?
C27 C26 H26A . . 108.0 ?
P1 C26 H26A . . 108.0 ?
C27 C26 H26B . . 108.0 ?
P1 C26 H26B . . 108.0 ?
H26A C26 H26B . . 107.3 ?
C28 C27 C26 . . 112.5(6) ?
C28 C27 H27A . . 109.1 ?
C26 C27 H27A . . 109.1 ?
C28 C27 H27B . . 109.1 ?
C26 C27 H27B . . 109.1 ?
H27A C27 H27B . . 107.8 ?
C27 C28 C29 . . 113.3(8) ?
C27 C28 H28A . . 108.9 ?
C29 C28 H28A . . 108.9 ?
C27 C28 H28B . . 108.9 ?
C29 C28 H28B . . 108.9 ?
H28A C28 H28B . . 107.7 ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C31 C30 P1 . . 118.3(5) ?
C31 C30 H30A . . 107.7 ?
P1 C30 H30A . . 107.7 ?
C31 C30 H30B . . 107.7 ?
P1 C30 H30B . . 107.7 ?
H30A C30 H30B . . 107.1 ?
C32 C31 C30 . . 112.6(6) ?
C32 C31 H31A . . 109.1 ?
C30 C31 H31A . . 109.1 ?
C32 C31 H31B . . 109.1 ?
C30 C31 H31B . . 109.1 ?
H31A C31 H31B . . 107.8 ?
C33 C32 C31 . . 113.7(6) ?
C33 C32 H32A . . 108.8 ?
C31 C32 H32A . . 108.8 ?
C33 C32 H32B . . 108.8 ?
C31 C32 H32B . . 108.8 ?
H32A C32 H32B . . 107.7 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
N8 C34 C35 . . 110.2(7) ?
N8 C34 H34 . . 124.9 ?
C35 C34 H34 . . 124.9 ?
C36 C35 C34 . . 105.4(7) ?
C36 C35 H35 . . 127.3 ?
C34 C35 H35 . . 127.3 ?
N9 C36 C35 . . 109.0(7) ?
N9 C36 H36 . . 125.5 ?
C35 C36 H36 . . 125.5 ?
N10 C37 C38 . . 109.9(6) ?
N10 C37 H37 . . 125.1 ?
C38 C37 H37 . . 125.1 ?
C39 C38 C37 . . 105.8(6) ?
C39 C38 H38 . . 127.1 ?
C37 C38 H38 . . 127.1 ?
N11 C39 C38 . . 107.7(6) ?
N11 C39 H39 . . 126.1 ?
C38 C39 H39 . . 126.1 ?
N12 C40 C41 . . 110.8(7) ?
N12 C40 H40 . . 124.6 ?
C41 C40 H40 . . 124.6 ?
C42 C41 C40 . . 104.6(8) ?
C42 C41 H41 . . 127.7 ?
C40 C41 H41 . . 127.7 ?
C41 C42 N13 . . 109.2(8) ?
C41 C42 H42 . . 125.4 ?
N13 C42 H42 . . 125.4 ?
C44 C43 C48 . . 118.2(7) ?
C44 C43 W2 . . 68.4(4) ?
C48 C43 W2 . . 124.4(5) ?
C44 C43 H43 . . 121.(4) ?
C48 C43 H43 . . 109.(4) ?
W2 C43 H43 . . 111.(4) ?
C43 C44 C45 . . 119.6(7) ?
C43 C44 W2 . . 74.0(4) ?
C45 C44 W2 . . 127.3(5) ?
C43 C44 H44 . . 110.4 ?
C45 C44 H44 . . 110.4 ?
W2 C44 H44 . . 110.4 ?
C44 C45 C50A . . 113.5(7) ?
C44 C45 C46 . . 110.0(7) ?
C50A C45 C46 . . 105.0(8) ?
C44 C45 C50 . . 106.8(10) ?
C46 C45 C50 . . 127.6(11) ?
C44 C45 H45 . . 103.2 ?
C46 C45 H45 . . 103.2 ?
C50 C45 H45 . . 103.2 ?
C44 C45 H45A . . 109.4 ?
C50A C45 H45A . . 109.4 ?
C46 C45 H45A . . 109.4 ?
C47 C46 C45 . . 115.0(7) ?
C47 C46 H46A . . 108.5 ?
C45 C46 H46A . . 108.5 ?
C47 C46 H46B . . 108.5 ?
C45 C46 H46B . . 108.5 ?
H46A C46 H46B . . 107.5 ?
C48 C47 C49 . . 122.4(10) ?
C48 C47 C46 . . 119.6(8) ?
C49 C47 C46 . . 118.1(8) ?
C47 C48 C43 . . 124.6(9) ?
C47 C48 H48 . . 117.7 ?
C43 C48 H48 . . 117.7 ?
F5 C49 F4 . . 108.0(9) ?
F5 C49 F6 . . 103.7(8) ?
F4 C49 F6 . . 106.0(8) ?
F5 C49 C47 . . 112.1(9) ?
F4 C49 C47 . . 114.6(8) ?
F6 C49 C47 . . 111.7(8) ?
C56 C55 P2 . . 116.8(5) ?
C56 C55 H55A . . 108.1 ?
P2 C55 H55A . . 108.1 ?
C56 C55 H55B . . 108.1 ?
P2 C55 H55B . . 108.1 ?
H55A C55 H55B . . 107.3 ?
C55 C56 C57 . . 113.6(7) ?
C55 C56 H56A . . 108.8 ?
C57 C56 H56A . . 108.8 ?
C55 C56 H56B . . 108.8 ?
C57 C56 H56B . . 108.8 ?
H56A C56 H56B . . 107.7 ?
C58 C57 C56 . . 113.2(8) ?
C58 C57 H57A . . 108.9 ?
C56 C57 H57A . . 108.9 ?
C58 C57 H57B . . 108.9 ?
C56 C57 H57B . . 108.9 ?
H57A C57 H57B . . 107.7 ?
C57 C58 H58A . . 109.5 ?
C57 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C57 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C60 C59 P2 . . 115.6(5) ?
C60 C59 H59A . . 108.4 ?
P2 C59 H59A . . 108.4 ?
C60 C59 H59B . . 108.4 ?
P2 C59 H59B . . 108.4 ?
H59A C59 H59B . . 107.4 ?
C59 C60 C61 . . 114.8(7) ?
C59 C60 H60A . . 108.6 ?
C61 C60 H60A . . 108.6 ?
C59 C60 H60B . . 108.6 ?
C61 C60 H60B . . 108.6 ?
H60A C60 H60B . . 107.5 ?
C62 C61 C60 . . 108.1(11) ?
C62A C61 C60 . . 114.3(11) ?
C62 C61 H61A . . 110.1 ?
C60 C61 H61A . . 110.1 ?
C62 C61 H61B . . 110.1 ?
C60 C61 H61B . . 110.1 ?
H61A C61 H61B . . 108.4 ?
C62A C61 H61C . . 108.7 ?
C60 C61 H61C . . 108.7 ?
C62A C61 H61D . . 108.7 ?
C60 C61 H61D . . 108.7 ?
H61C C61 H61D . . 107.6 ?
C64 C63 P2 . . 120.5(6) ?
C64 C63 H63A . . 107.2 ?
P2 C63 H63A . . 107.2 ?
C64 C63 H63B . . 107.2 ?
P2 C63 H63B . . 107.2 ?
H63A C63 H63B . . 106.8 ?
C65A C64 C63 . . 125.0(14) ?
C63 C64 C65 . . 104.1(9) ?
C63 C64 H64A . . 110.9 ?
C65 C64 H64A . . 110.9 ?
C63 C64 H64B . . 110.9 ?
C65 C64 H64B . . 110.9 ?
H64A C64 H64B . . 109.0 ?
C65A C64 H64C . . 106.1 ?
C63 C64 H64C . . 106.1 ?
C65A C64 H64D . . 106.1 ?
C63 C64 H64D . . 106.1 ?
H64C C64 H64D . . 106.3 ?
O7 C67 C69 . . 121.2(8) ?
O7 C67 C68 . . 121.8(8) ?
C69 C67 C68 . . 117.0(7) ?
C67 C68 H68A . . 109.5 ?
C67 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C67 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C67 C69 H69A . . 109.5 ?
C67 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C67 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
N6 B1 N4 . . 106.2(6) ?
N6 B1 N2 . . 108.1(6) ?
N4 B1 N2 . . 109.7(6) ?
N6 B1 H1A . . 113.(4) ?
N4 B1 H1A . . 111.(4) ?
N2 B1 H1A . . 109.(4) ?
N9 B2 N13 . . 109.4(6) ?
N9 B2 N11 . . 110.3(7) ?
N13 B2 N11 . . 106.9(6) ?
N9 B2 H2 . . 112.(3) ?
N13 B2 H2 . . 107.(3) ?
N11 B2 H2 . . 111.(3) ?
C53 O6 C54 . . 119.(2) ?
C51 C50 C53 . . 101.(2) ?
C51 C50 C52 . . 106.(3) ?
C53 C50 C52 . . 100.(2) ?
C51 C50 C45 . . 109.(2) ?
C53 C50 C45 . . 120.7(18) ?
C52 C50 C45 . . 117.8(17) ?
C50 C51 H51A . . 109.5 ?
C50 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C50 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C50 C52 H52A . . 109.5 ?
C50 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C50 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
O5 C53 O6 . . 118.(3) ?
O5 C53 C50 . . 133.(3) ?
O6 C53 C50 . . 109.2(19) ?
O6 C54 H54A . . 109.5 ?
O6 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
O6 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C61 C62 H62A . . 109.5 ?
C61 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C61 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C66 C65 C64 . . 113.7(14) ?
C66 C65 H65A . . 108.8 ?
C64 C65 H65A . . 108.8 ?
C66 C65 H65B . . 108.8 ?
C64 C65 H65B . . 108.8 ?
H65A C65 H65B . . 107.7 ?
C65 C66 H66A . . 109.5 ?
C65 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
C65 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
C53A O6A C54A . . 116.2(10) ?
C53A C50A C51A . . 107.7(10) ?
C53A C50A C52A . . 106.0(10) ?
C51A C50A C52A . . 111.3(12) ?
C53A C50A C45 . . 100.4(9) ?
C51A C50A C45 . . 117.8(10) ?
C52A C50A C45 . . 112.4(9) ?
C50A C51A H51D . . 109.5 ?
C50A C51A H51E . . 109.5 ?
H51D C51A H51E . . 109.5 ?
C50A C51A H51F . . 109.5 ?
H51D C51A H51F . . 109.5 ?
H51E C51A H51F . . 109.5 ?
C50A C52A H52D . . 109.5 ?
C50A C52A H52E . . 109.5 ?
H52D C52A H52E . . 109.5 ?
C50A C52A H52F . . 109.5 ?
H52D C52A H52F . . 109.5 ?
H52E C52A H52F . . 109.5 ?
O5A C53A O6A . . 118.6(15) ?
O5A C53A C50A . . 129.1(13) ?
O6A C53A C50A . . 112.3(11) ?
O6A C54A H54D . . 109.5 ?
O6A C54A H54E . . 109.5 ?
H54D C54A H54E . . 109.5 ?
O6A C54A H54F . . 109.5 ?
H54D C54A H54F . . 109.5 ?
H54E C54A H54F . . 109.5 ?
C61 C62A H62D . . 109.5 ?
C61 C62A H62E . . 109.5 ?
H62D C62A H62E . . 109.5 ?
C61 C62A H62F . . 109.5 ?
H62D C62A H62F . . 109.5 ?
H62E C62A H62F . . 109.5 ?
C66A C65A C64 . . 108.6(18) ?
C66A C65A H65C . . 110.0 ?
C64 C65A H65C . . 110.0 ?
C66A C65A H65D . . 110.0 ?
C64 C65A H65D . . 110.0 ?
H65C C65A H65D . . 108.3 ?
C65A C66A H66D . . 109.5 ?
C65A C66A H66E . . 109.5 ?
H66D C66A H66E . . 109.5 ?
C65A C66A H66F . . 109.5 ?
H66D C66A H66F . . 109.5 ?
H66E C66A H66F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 N7 . 1.761(6) ?
W1 C11 . 2.208(6) ?
W1 N3 . 2.210(5) ?
W1 N5 . 2.232(6) ?
W1 C10 . 2.258(7) ?
W1 N1 . 2.269(5) ?
W1 P1 . 2.542(2) ?
W2 N14 . 1.759(6) ?
W2 C44 . 2.189(7) ?
W2 N10 . 2.210(5) ?
W2 N12 . 2.234(6) ?
W2 C43 . 2.263(7) ?
W2 N8 . 2.271(5) ?
W2 P2 . 2.533(2) ?
P1 C26 . 1.824(7) ?
P1 C30 . 1.835(7) ?
P1 C22 . 1.847(7) ?
P2 C55 . 1.838(7) ?
P2 C63 . 1.840(8) ?
P2 C59 . 1.846(8) ?
F1 C16 . 1.341(10) ?
F2 C16 . 1.358(9) ?
F3 C16 . 1.354(9) ?
F4 C49 . 1.344(11) ?
F5 C49 . 1.332(11) ?
F6 C49 . 1.371(10) ?
O1 N7 . 1.242(6) ?
O2 C20 . 1.200(8) ?
O3 C20 . 1.359(9) ?
O3 C21 . 1.441(9) ?
O4 N14 . 1.232(6) ?
O7 C67 . 1.221(9) ?
N1 C1 . 1.352(8) ?
N1 N2 . 1.366(7) ?
N2 C3 . 1.335(8) ?
N2 B1 . 1.548(10) ?
N3 C4 . 1.343(8) ?
N3 N4 . 1.369(7) ?
N4 C6 . 1.348(8) ?
N4 B1 . 1.543(10) ?
N5 C7 . 1.331(8) ?
N5 N6 . 1.383(7) ?
N6 C9 . 1.331(8) ?
N6 B1 . 1.533(10) ?
N8 C34 . 1.345(9) ?
N8 N9 . 1.368(8) ?
N9 C36 . 1.352(9) ?
N9 B2 . 1.527(11) ?
N10 C37 . 1.340(8) ?
N10 N11 . 1.360(7) ?
N11 C39 . 1.346(8) ?
N11 B2 . 1.539(9) ?
N12 C40 . 1.316(9) ?
N12 N13 . 1.386(8) ?
N13 C42 . 1.355(9) ?
N13 B2 . 1.531(10) ?
C1 C2 . 1.377(9) ?
C1 H1 . 0.95 ?
C2 C3 . 1.359(9) ?
C2 H2A . 0.95 ?
C3 H3 . 0.95 ?
C4 C5 . 1.369(9) ?
C4 H4 . 0.95 ?
C5 C6 . 1.384(10) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C8 . 1.384(10) ?
C7 H7 . 0.95 ?
C8 C9 . 1.368(10) ?
C8 H8 . 0.95 ?
C9 H9 . 0.95 ?
C10 C15 . 1.448(10) ?
C10 C11 . 1.458(10) ?
C10 H10 . 0.93(6) ?
C11 C12 . 1.538(9) ?
C11 H11 . 1.0 ?
C12 C13 . 1.539(10) ?
C12 C17 . 1.592(9) ?
C12 H12 . 1.0 ?
C13 C14 . 1.495(10) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.328(9) ?
C14 C16 . 1.469(10) ?
C15 H15 . 0.95 ?
C17 C20 . 1.520(11) ?
C17 C18 . 1.525(10) ?
C17 C19 . 1.547(10) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.512(9) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.496(9) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.530(10) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 C27 . 1.532(9) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 C28 . 1.501(10) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C29 . 1.516(11) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 C31 . 1.531(9) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.511(9) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.510(10) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 C35 . 1.391(10) ?
C34 H34 . 0.95 ?
C35 C36 . 1.359(11) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C37 C38 . 1.388(9) ?
C37 H37 . 0.95 ?
C38 C39 . 1.376(9) ?
C38 H38 . 0.95 ?
C39 H39 . 0.95 ?
C40 C41 . 1.424(11) ?
C40 H40 . 0.95 ?
C41 C42 . 1.355(11) ?
C41 H41 . 0.95 ?
C42 H42 . 0.95 ?
C43 C44 . 1.439(10) ?
C43 C48 . 1.468(11) ?
C43 H43 . 1.12(7) ?
C44 C45 . 1.531(10) ?
C44 H44 . 1.0 ?
C45 C50A . 1.562(11) ?
C45 C46 . 1.583(12) ?
C45 C50 . 1.589(17) ?
C45 H45 . 1.0 ?
C45 H45A . 1.0 ?
C46 C47 . 1.480(12) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 C48 . 1.316(11) ?
C47 C49 . 1.475(12) ?
C48 H48 . 0.95 ?
C55 C56 . 1.503(10) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C56 C57 . 1.528(10) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C57 C58 . 1.510(12) ?
C57 H57A . 0.99 ?
C57 H57B . 0.99 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 C60 . 1.514(10) ?
C59 H59A . 0.99 ?
C59 H59B . 0.99 ?
C60 C61 . 1.524(11) ?
C60 H60A . 0.99 ?
C60 H60B . 0.99 ?
C61 C62 . 1.494(17) ?
C61 C62A . 1.50(2) ?
C61 H61A . 0.99 ?
C61 H61B . 0.99 ?
C61 H61C . 0.99 ?
C61 H61D . 0.99 ?
C63 C64 . 1.503(10) ?
C63 H63A . 0.99 ?
C63 H63B . 0.99 ?
C64 C65A . 1.496(15) ?
C64 C65 . 1.530(13) ?
C64 H64A . 0.99 ?
C64 H64B . 0.99 ?
C64 H64C . 0.99 ?
C64 H64D . 0.99 ?
C67 C69 . 1.485(11) ?
C67 C68 . 1.495(10) ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
B1 H1A . 1.01(7) ?
B2 H2 . 1.19(6) ?
O5 C53 . 1.22(2) ?
O6 C53 . 1.393(18) ?
O6 C54 . 1.44(3) ?
C50 C51 . 1.538(17) ?
C50 C53 . 1.55(2) ?
C50 C52 . 1.549(16) ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C65 C66 . 1.428(13) ?
C65 H65A . 0.99 ?
C65 H65B . 0.99 ?
C66 H66A . 0.98 ?
C66 H66B . 0.98 ?
C66 H66C . 0.98 ?
O5A C53A . 1.211(15) ?
O6A C53A . 1.379(12) ?
O6A C54A . 1.444(13) ?
C50A C53A . 1.514(17) ?
C50A C51A . 1.534(13) ?
C50A C52A . 1.542(12) ?
C51A H51D . 0.98 ?
C51A H51E . 0.98 ?
C51A H51F . 0.98 ?
C52A H52D . 0.98 ?
C52A H52E . 0.98 ?
C52A H52F . 0.98 ?
C54A H54D . 0.98 ?
C54A H54E . 0.98 ?
C54A H54F . 0.98 ?
C62A H62D . 0.98 ?
C62A H62E . 0.98 ?
C62A H62F . 0.98 ?
C65A C66A . 1.417(15) ?
C65A H65C . 0.99 ?
C65A H65D . 0.99 ?
C66A H66D . 0.98 ?
C66A H66E . 0.98 ?
C66A H66F . 0.98 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 N2 C3 . . . . -0.5(7) ?
W1 N1 N2 C3 . . . . -172.2(4) ?
C1 N1 N2 B1 . . . . -172.1(6) ?
W1 N1 N2 B1 . . . . 16.3(8) ?
C4 N3 N4 C6 . . . . 0.3(7) ?
W1 N3 N4 C6 . . . . -171.1(5) ?
C4 N3 N4 B1 . . . . 167.0(6) ?
W1 N3 N4 B1 . . . . -4.4(8) ?
C7 N5 N6 C9 . . . . -0.3(7) ?
W1 N5 N6 C9 . . . . -178.8(4) ?
C7 N5 N6 B1 . . . . -175.2(6) ?
W1 N5 N6 B1 . . . . 6.2(7) ?
C34 N8 N9 C36 . . . . -1.6(8) ?
W2 N8 N9 C36 . . . . 177.0(5) ?
C34 N8 N9 B2 . . . . 174.3(6) ?
W2 N8 N9 B2 . . . . -7.1(8) ?
C37 N10 N11 C39 . . . . 0.4(8) ?
W2 N10 N11 C39 . . . . 178.3(4) ?
C37 N10 N11 B2 . . . . -167.3(6) ?
W2 N10 N11 B2 . . . . 10.6(8) ?
C40 N12 N13 C42 . . . . -0.6(8) ?
W2 N12 N13 C42 . . . . 178.9(5) ?
C40 N12 N13 B2 . . . . 172.0(6) ?
W2 N12 N13 B2 . . . . -8.5(8) ?
N2 N1 C1 C2 . . . . 0.8(7) ?
W1 N1 C1 C2 . . . . 170.5(5) ?
N1 C1 C2 C3 . . . . -0.7(8) ?
N1 N2 C3 C2 . . . . 0.1(8) ?
B1 N2 C3 C2 . . . . 170.9(6) ?
C1 C2 C3 N2 . . . . 0.4(8) ?
N4 N3 C4 C5 . . . . 0.1(8) ?
W1 N3 C4 C5 . . . . 170.7(5) ?
N3 C4 C5 C6 . . . . -0.5(9) ?
N3 N4 C6 C5 . . . . -0.6(8) ?
B1 N4 C6 C5 . . . . -165.6(7) ?
C4 C5 C6 N4 . . . . 0.7(8) ?
N6 N5 C7 C8 . . . . -0.1(7) ?
W1 N5 C7 C8 . . . . 178.2(4) ?
N5 C7 C8 C9 . . . . 0.5(8) ?
N5 N6 C9 C8 . . . . 0.6(7) ?
B1 N6 C9 C8 . . . . 174.9(6) ?
C7 C8 C9 N6 . . . . -0.7(7) ?
C15 C10 C11 C12 . . . . 10.5(9) ?
W1 C10 C11 C12 . . . . 122.7(5) ?
C15 C10 C11 W1 . . . . -112.2(6) ?
C10 C11 C12 C13 . . . . -33.7(8) ?
W1 C11 C12 C13 . . . . 55.4(7) ?
C10 C11 C12 C17 . . . . 91.5(7) ?
W1 C11 C12 C17 . . . . -179.5(5) ?
C11 C12 C13 C14 . . . . 40.7(8) ?
C17 C12 C13 C14 . . . . -82.9(7) ?
C12 C13 C14 C15 . . . . -26.5(9) ?
C12 C13 C14 C16 . . . . 155.1(6) ?
C16 C14 C15 C10 . . . . 179.3(6) ?
C13 C14 C15 C10 . . . . 1.0(10) ?
C11 C10 C15 C14 . . . . 7.6(10) ?
W1 C10 C15 C14 . . . . -72.9(8) ?
C15 C14 C16 F1 . . . . -7.0(10) ?
C13 C14 C16 F1 . . . . 171.4(6) ?
C15 C14 C16 F3 . . . . 115.7(8) ?
C13 C14 C16 F3 . . . . -65.9(9) ?
C15 C14 C16 F2 . . . . -127.9(8) ?
C13 C14 C16 F2 . . . . 50.5(9) ?
C11 C12 C17 C20 . . . . 68.7(7) ?
C13 C12 C17 C20 . . . . -167.0(6) ?
C11 C12 C17 C18 . . . . -52.8(8) ?
C13 C12 C17 C18 . . . . 71.4(8) ?
C11 C12 C17 C19 . . . . -175.7(6) ?
C13 C12 C17 C19 . . . . -51.5(8) ?
C21 O3 C20 O2 . . . . -1.2(10) ?
C21 O3 C20 C17 . . . . 176.8(6) ?
C18 C17 C20 O2 . . . . 2.7(10) ?
C19 C17 C20 O2 . . . . 118.9(8) ?
C12 C17 C20 O2 . . . . -122.7(7) ?
C18 C17 C20 O3 . . . . -175.1(6) ?
C19 C17 C20 O3 . . . . -59.0(7) ?
C12 C17 C20 O3 . . . . 59.4(8) ?
C26 P1 C22 C23 . . . . -169.3(5) ?
C30 P1 C22 C23 . . . . -63.3(6) ?
W1 P1 C22 C23 . . . . 64.3(5) ?
P1 C22 C23 C24 . . . . -171.5(5) ?
C22 C23 C24 C25 . . . . -176.5(6) ?
C30 P1 C26 C27 . . . . -155.6(6) ?
C22 P1 C26 C27 . . . . -50.0(6) ?
W1 P1 C26 C27 . . . . 76.7(6) ?
P1 C26 C27 C28 . . . . -179.0(6) ?
C26 C27 C28 C29 . . . . -176.5(8) ?
C26 P1 C30 C31 . . . . 66.5(6) ?
C22 P1 C30 C31 . . . . -39.8(6) ?
W1 P1 C30 C31 . . . . -166.8(5) ?
P1 C30 C31 C32 . . . . 178.3(5) ?
C30 C31 C32 C33 . . . . -172.4(6) ?
N9 N8 C34 C35 . . . . 1.3(9) ?
W2 N8 C34 C35 . . . . -177.0(5) ?
N8 C34 C35 C36 . . . . -0.6(10) ?
N8 N9 C36 C35 . . . . 1.3(9) ?
B2 N9 C36 C35 . . . . -174.2(8) ?
C34 C35 C36 N9 . . . . -0.5(10) ?
N11 N10 C37 C38 . . . . -1.0(8) ?
W2 N10 C37 C38 . . . . -178.6(5) ?
N10 C37 C38 C39 . . . . 1.1(8) ?
N10 N11 C39 C38 . . . . 0.3(8) ?
B2 N11 C39 C38 . . . . 166.2(7) ?
C37 C38 C39 N11 . . . . -0.8(8) ?
N13 N12 C40 C41 . . . . -0.2(8) ?
W2 N12 C40 C41 . . . . -179.6(5) ?
N12 C40 C41 C42 . . . . 0.9(9) ?
C40 C41 C42 N13 . . . . -1.3(9) ?
N12 N13 C42 C41 . . . . 1.3(9) ?
B2 N13 C42 C41 . . . . -170.4(7) ?
C48 C43 C44 C45 . . . . -5.7(9) ?
W2 C43 C44 C45 . . . . -124.2(6) ?
C48 C43 C44 W2 . . . . 118.5(6) ?
C43 C44 C45 C50A . . . . -87.5(10) ?
W2 C44 C45 C50A . . . . -179.3(7) ?
C43 C44 C45 C46 . . . . 29.9(9) ?
W2 C44 C45 C46 . . . . -61.9(9) ?
C43 C44 C45 C50 . . . . -112.2(12) ?
W2 C44 C45 C50 . . . . 156.0(11) ?
C44 C45 C46 C47 . . . . -41.7(9) ?
C50A C45 C46 C47 . . . . 80.9(9) ?
C50 C45 C46 C47 . . . . 90.4(14) ?
C45 C46 C47 C48 . . . . 30.2(11) ?
C45 C46 C47 C49 . . . . -148.2(7) ?
C49 C47 C48 C43 . . . . 175.1(7) ?
C46 C47 C48 C43 . . . . -3.2(12) ?
C44 C43 C48 C47 . . . . -10.2(11) ?
W2 C43 C48 C47 . . . . 71.8(10) ?
C48 C47 C49 F5 . . . . -109.2(11) ?
C46 C47 C49 F5 . . . . 69.2(11) ?
C48 C47 C49 F4 . . . . 14.4(13) ?
C46 C47 C49 F4 . . . . -167.3(8) ?
C48 C47 C49 F6 . . . . 135.0(9) ?
C46 C47 C49 F6 . . . . -46.7(12) ?
C63 P2 C55 C56 . . . . -63.4(7) ?
C59 P2 C55 C56 . . . . -167.8(6) ?
W2 P2 C55 C56 . . . . 68.0(6) ?
P2 C55 C56 C57 . . . . 178.6(6) ?
C55 C56 C57 C58 . . . . 179.1(7) ?
C55 P2 C59 C60 . . . . 171.8(6) ?
C63 P2 C59 C60 . . . . 65.1(7) ?
W2 P2 C59 C60 . . . . -65.4(6) ?
P2 C59 C60 C61 . . . . 179.9(6) ?
C59 C60 C61 C62 . . . . 70.0(11) ?
C59 C60 C61 C62A . . . . 172.9(11) ?
C55 P2 C63 C64 . . . . -53.5(8) ?
C59 P2 C63 C64 . . . . 49.2(7) ?
W2 P2 C63 C64 . . . . 177.9(6) ?
P2 C63 C64 C65A . . . . 158.8(14) ?
P2 C63 C64 C65 . . . . -178.4(11) ?
C9 N6 B1 N4 . . . . -117.9(7) ?
N5 N6 B1 N4 . . . . 55.9(7) ?
C9 N6 B1 N2 . . . . 124.4(7) ?
N5 N6 B1 N2 . . . . -61.8(8) ?
C6 N4 B1 N6 . . . . 106.6(8) ?
N3 N4 B1 N6 . . . . -57.2(8) ?
C6 N4 B1 N2 . . . . -136.9(7) ?
N3 N4 B1 N2 . . . . 59.4(8) ?
C3 N2 B1 N6 . . . . -121.6(7) ?
N1 N2 B1 N6 . . . . 48.3(8) ?
C3 N2 B1 N4 . . . . 123.0(7) ?
N1 N2 B1 N4 . . . . -67.1(8) ?
C36 N9 B2 N13 . . . . 120.2(8) ?
N8 N9 B2 N13 . . . . -54.8(8) ?
C36 N9 B2 N11 . . . . -122.5(8) ?
N8 N9 B2 N11 . . . . 62.5(8) ?
C42 N13 B2 N9 . . . . -124.5(8) ?
N12 N13 B2 N9 . . . . 64.6(8) ?
C42 N13 B2 N11 . . . . 116.1(8) ?
N12 N13 B2 N11 . . . . -54.8(9) ?
C39 N11 B2 N9 . . . . 130.2(8) ?
N10 N11 B2 N9 . . . . -64.9(8) ?
C39 N11 B2 N13 . . . . -111.0(8) ?
N10 N11 B2 N13 . . . . 54.0(9) ?
C44 C45 C50 C51 . . . . 76.(3) ?
C46 C45 C50 C51 . . . . -57.(3) ?
C44 C45 C50 C53 . . . . -41.(2) ?
C46 C45 C50 C53 . . . . -174.2(15) ?
C44 C45 C50 C52 . . . . -163.(2) ?
C46 C45 C50 C52 . . . . 63.(3) ?
C54 O6 C53 O5 . . . . -2.(4) ?
C54 O6 C53 C50 . . . . 173.(2) ?
C51 C50 C53 O5 . . . . -4.(4) ?
C52 C50 C53 O5 . . . . -113.(4) ?
C45 C50 C53 O5 . . . . 117.(3) ?
C51 C50 C53 O6 . . . . -179.(3) ?
C52 C50 C53 O6 . . . . 73.(2) ?
C45 C50 C53 O6 . . . . -58.(3) ?
C63 C64 C65 C66 . . . . -178.0(17) ?
C44 C45 C50A C53A . . . . -73.5(10) ?
C46 C45 C50A C53A . . . . 166.2(8) ?
C44 C45 C50A C51A . . . . 43.0(15) ?
C46 C45 C50A C51A . . . . -77.3(13) ?
C44 C45 C50A C52A . . . . 174.2(10) ?
C46 C45 C50A C52A . . . . 53.9(12) ?
C54A O6A C53A O5A . . . . 2.9(18) ?
C54A O6A C53A C50A . . . . -178.4(10) ?
C51A C50A C53A O5A . . . . -4.7(19) ?
C52A C50A C53A O5A . . . . -123.9(15) ?
C45 C50A C53A O5A . . . . 119.0(15) ?
C51A C50A C53A O6A . . . . 176.7(11) ?
C52A C50A C53A O6A . . . . 57.5(12) ?
C45 C50A C53A O6A . . . . -59.6(11) ?
C63 C64 C65A C66A . . . . 53.(3) ?
