#------------------------------------------------------------------------------
#$Date: 2020-09-12 01:48:54 +0300 (Sat, 12 Sep 2020) $
#$Revision: 256359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/52/4135243.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_4135243
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            'C28 H45 B N7 O2 P W'
_chemical_formula_weight         737.34
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   41.3100(19)
_cell_length_b                   41.3100(19)
_cell_length_c                   11.032(3)
_cell_measurement_reflns_used    6013
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      22.0743
_cell_measurement_theta_min      2.6089
_cell_volume                     16304(5)
_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_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_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  0.0973
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43412
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.71
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.264
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.56
_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    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             6696
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.733
_refine_diff_density_min         -2.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7471
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0348P)²+117.4176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                5360
_reflns_number_total             7471
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c08032_si_003.cif
_cod_data_source_block           Compound3A
_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        16304.(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4135243
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.21312(2) 0.29250(2) 0.51790(2) 0.02179(8) Uani d . . . 1.0 . .
P P1 0.15343(4) 0.22970(5) 0.51201(14) 0.0264(4) Uani d . . . 1.0 . .
O O1 0.21361(13) 0.30080(13) 0.7877(3) 0.0376(12) Uani d . . . 1.0 . .
O O2 0.11782(14) 0.28705(14) 0.6062(4) 0.0439(12) Uani d . . . 1.0 . .
B B1 0.2832(2) 0.2943(2) 0.3593(6) 0.0278(16) Uani d . . . 1.0 . .
H H1A 0.3061(16) 0.2958(16) 0.307(5) 0.033 Uiso d U . . 1.0 . .
N N1 0.21991(12) 0.28870(13) 0.3165(4) 0.0228(11) Uani d . . . 1.0 . .
N N2 0.25088(13) 0.28805(14) 0.2738(4) 0.0261(12) Uani d . . . 1.0 . .
N N3 0.24144(13) 0.25936(13) 0.5332(4) 0.0219(11) Uani d . . . 1.0 . .
N N4 0.26863(13) 0.26355(14) 0.4550(4) 0.0264(12) Uani d . . . 1.0 . .
N N5 0.27282(14) 0.33548(14) 0.5051(4) 0.0254(12) Uani d . . . 1.0 . .
N N6 0.29676(14) 0.33168(14) 0.4277(4) 0.0292(12) Uani d . . . 1.0 . .
N N7 0.21265(14) 0.29730(14) 0.6776(4) 0.0296(12) Uani d . . . 1.0 . .
C C1 0.19973(17) 0.28628(16) 0.2193(5) 0.0243(14) Uani d . . . 1.0 . .
H H1 0.176686 0.28616 0.221519 0.029 Uiso calc U . R 1.0 . .
C C2 0.21689(16) 0.28394(17) 0.1142(5) 0.0271(14) Uani d . . . 1.0 . .
H H2 0.208358 0.281966 0.033133 0.033 Uiso calc U . R 1.0 . .
C C3 0.24891(18) 0.28513(17) 0.1537(5) 0.0309(15) Uani d . . . 1.0 . .
H H3 0.266936 0.284044 0.102999 0.037 Uiso calc U . R 1.0 . .
C C4 0.23872(16) 0.23480(16) 0.6169(5) 0.0248(13) Uani d . . . 1.0 . .
H H4 0.221579 0.22629 0.68263 0.03 Uiso calc U . R 1.0 . .
C C5 0.26463(17) 0.22351(17) 0.5937(6) 0.0322(15) Uani d . . . 1.0 . .
H H5 0.268643 0.206233 0.638811 0.039 Uiso calc U . R 1.0 . .
C C6 0.28303(17) 0.24260(17) 0.4922(6) 0.0307(15) Uani d . . . 1.0 . .
H H6 0.302925 0.241238 0.453931 0.037 Uiso calc U . R 1.0 . .
C C7 0.29422(18) 0.36782(17) 0.5656(5) 0.0282(15) Uani d . . . 1.0 . .
H H7 0.285305 0.377747 0.626267 0.034 Uiso calc U . R 1.0 . .
C C8 0.33093(18) 0.38440(19) 0.5266(6) 0.0365(17) Uani d . . . 1.0 . .
H H8 0.35146 0.407224 0.554395 0.044 Uiso calc U . R 1.0 . .
C C9 0.33150(18) 0.36131(18) 0.4404(6) 0.0332(16) Uani d . . . 1.0 . .
H H9 0.352916 0.365328 0.396094 0.04 Uiso calc U . R 1.0 . .
C C10 0.2077(2) 0.34209(18) 0.4648(5) 0.0315(16) Uani d . . D 1.0 . .
H H10 0.2169(16) 0.3442(17) 0.385(3) 0.038 Uiso d U . D 1.0 . .
C C11 0.17086(18) 0.31173(19) 0.4846(5) 0.0294(15) Uani d . . D 1.0 . .
H H11 0.1547(14) 0.2976(14) 0.419(4) 0.035 Uiso d U . D 1.0 . .
C C12 0.15253(19) 0.3158(2) 0.5933(6) 0.0351(16) Uani d . . . 1.0 . .
C C13 0.1701(2) 0.3467(2) 0.6666(6) 0.0410(18) Uani d . . . 1.0 . .
H H13 0.158603 0.347558 0.740333 0.049 Uiso calc U . R 1.0 . .
C C14 0.2051(2) 0.3773(2) 0.6330(7) 0.0439(18) Uani d . . . 1.0 . .
H H14 0.215741 0.399081 0.682357 0.053 Uiso calc U . R 1.0 . .
C C15 0.2236(2) 0.3770(2) 0.5364(6) 0.0422(18) Uani d . . . 1.0 . .
H H15 0.246376 0.398485 0.513404 0.051 Uiso calc U . R 1.0 . .
C C16 0.0992(2) 0.2874(2) 0.7173(6) 0.061(2) Uani d . . . 1.0 . .
H H16A 0.094521 0.308393 0.715603 0.091 Uiso calc U . R 1.0 . .
H H16B 0.115151 0.290065 0.786768 0.091 Uiso calc U . R 1.0 . .
H H16C 0.075419 0.263892 0.724446 0.091 Uiso calc U . R 1.0 . .
C C17 0.12820(19) 0.21416(19) 0.6568(6) 0.0367(16) Uani d . . . 1.0 . .
H H17A 0.122194 0.233323 0.684777 0.044 Uiso calc U . R 1.0 . .
H H17B 0.104236 0.190821 0.642367 0.044 Uiso calc U . R 1.0 . .
C C18 0.1490(2) 0.2071(2) 0.7578(6) 0.0424(18) Uani d . . . 1.0 . .
H H18A 0.155025 0.187794 0.731123 0.051 Uiso calc U . R 1.0 . .
H H18B 0.172894 0.230366 0.774002 0.051 Uiso calc U . R 1.0 . .
C C19 0.1263(3) 0.1942(2) 0.8739(6) 0.062(2) Uani d . . . 1.0 . .
H H19A 0.121242 0.214044 0.902128 0.075 Uiso calc U . R 1.0 . .
H H19B 0.101899 0.171674 0.856376 0.075 Uiso calc U . R 1.0 . .
C C20 0.1456(3) 0.1853(3) 0.9745(8) 0.096(4) Uani d . . . 1.0 . .
H H20A 0.146969 0.163005 0.952587 0.144 Uiso calc U . R 1.0 . .
H H20B 0.131368 0.180561 1.049895 0.144 Uiso calc U . R 1.0 . .
H H20C 0.170892 0.206464 0.985969 0.144 Uiso calc U . R 1.0 . .
C C21 0.11611(17) 0.22353(18) 0.4066(6) 0.0348(16) Uani d . . . 1.0 . .
H H21A 0.105906 0.239306 0.435704 0.042 Uiso calc U . R 1.0 . .
H H21B 0.127734 0.233457 0.3266 0.042 Uiso calc U . R 1.0 . .
C C22 0.08316(19) 0.1839(2) 0.3872(7) 0.0471(19) Uani d . . . 1.0 . .
H H22A 0.093047 0.167367 0.363281 0.057 Uiso calc U . R 1.0 . .
H H22B 0.06976 0.174478 0.465046 0.057 Uiso calc U . R 1.0 . .
C C23 0.05561(18) 0.1813(2) 0.2919(7) 0.048(2) Uani d . . D 1.0 . .
H H23A 0.032298 0.156921 0.299518 0.057 Uiso calc U P R 0.655(10) A 1
H H23B 0.049356 0.201205 0.30669 0.057 Uiso calc U P R 0.655(10) A 1
H H23C 0.069097 0.195538 0.218697 0.057 Uiso calc U P R 0.345(10) A 2
H H23D 0.040469 0.191954 0.323456 0.057 Uiso calc U P R 0.345(10) A 2
C C25 0.15920(18) 0.18960(17) 0.4712(6) 0.0331(15) Uani d . . . 1.0 . .
H H25A 0.176925 0.188336 0.528806 0.04 Uiso calc U . R 1.0 . .
H H25B 0.134832 0.166327 0.480326 0.04 Uiso calc U . R 1.0 . .
C C26 0.1735(2) 0.19142(18) 0.3422(6) 0.0357(16) Uani d . . . 1.0 . .
H H26A 0.154876 0.190824 0.284387 0.043 Uiso calc U . R 1.0 . .
H H26B 0.196942 0.215543 0.33126 0.043 Uiso calc U . R 1.0 . .
C C27 0.1809(3) 0.1598(2) 0.3116(7) 0.061(2) Uani d . . D 1.0 . .
H H27A 0.157438 0.135734 0.322897 0.073 Uiso calc U P R 0.704(11) B 1
H H27B 0.199538 0.160505 0.369296 0.073 Uiso calc U P R 0.704(11) B 1
H H27C 0.195522 0.156422 0.376186 0.073 Uiso calc U P R 0.296(11) B 2
H H27D 0.194358 0.164483 0.23362 0.073 Uiso calc U P R 0.296(11) B 2
C C24 0.0704(3) 0.1852(4) 0.1661(9) 0.058(3) Uani d . P D 0.655(10) A 1
H H24A 0.095026 0.207889 0.160684 0.087 Uiso calc U P R 0.655(10) A 1
H H24B 0.053242 0.186996 0.108886 0.087 Uiso calc U P R 0.655(10) A 1
H H24C 0.072793 0.163381 0.146173 0.087 Uiso calc U P R 0.655(10) A 1
C C28 0.1952(4) 0.1614(4) 0.1810(9) 0.081(4) Uani d . P D 0.704(11) B 1
H H28A 0.20451 0.143848 0.173346 0.121 Uiso calc U P R 0.704(11) B 1
H H28B 0.215485 0.186799 0.163507 0.121 Uiso calc U P R 0.704(11) B 1
H H28C 0.17471 0.154592 0.123507 0.121 Uiso calc U P R 0.704(11) B 1
C C24A 0.0300(6) 0.1395(5) 0.2601(19) 0.058(3) Uani d . P D 0.345(10) A 2
H H24D 0.044496 0.130395 0.215817 0.087 Uiso calc U P R 0.345(10) A 2
H H24E 0.00923 0.136535 0.209512 0.087 Uiso calc U P R 0.345(10) A 2
H H24F 0.02018 0.125001 0.334914 0.087 Uiso calc U P R 0.345(10) A 2
C C28A 0.1399(6) 0.1247(7) 0.303(2) 0.081(4) Uani d . P D 0.296(11) B 2
H H28D 0.133807 0.110373 0.378273 0.121 Uiso calc U P R 0.296(11) B 2
H H28E 0.13875 0.108757 0.234914 0.121 Uiso calc U P R 0.296(11) B 2
H H28F 0.12191 0.133183 0.289068 0.121 Uiso calc U P R 0.296(11) B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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 N3 . . 91.85(19) ?
N7 W1 N5 . . 92.5(2) ?
N3 W1 N5 . . 77.20(17) ?
N7 W1 C10 . . 98.4(2) ?
N3 W1 C10 . . 155.6(2) ?
N5 W1 C10 . . 80.2(2) ?
N7 W1 N1 . . 174.3(2) ?
N3 W1 N1 . . 84.79(16) ?
N5 W1 N1 . . 82.25(17) ?
C10 W1 N1 . . 83.1(2) ?
N7 W1 C11 . . 93.9(2) ?
N3 W1 C11 . . 164.5(2) ?
N5 W1 C11 . . 116.8(2) ?
C10 W1 C11 . . 36.7(2) ?
N1 W1 C11 . . 90.53(18) ?
N7 W1 P1 . . 94.62(17) ?
N3 W1 P1 . . 85.02(13) ?
N5 W1 P1 . . 161.03(13) ?
C10 W1 P1 . . 115.95(18) ?
N1 W1 P1 . . 89.70(12) ?
C11 W1 P1 . . 80.20(18) ?
C17 P1 C25 . . 101.8(3) ?
C17 P1 C21 . . 102.2(3) ?
C25 P1 C21 . . 101.4(3) ?
C17 P1 W1 . . 115.3(2) ?
C25 P1 W1 . . 115.4(2) ?
C21 P1 W1 . . 118.4(2) ?
C12 O2 C16 . . 114.8(6) ?
N4 B1 N2 . . 109.6(5) ?
N4 B1 N6 . . 106.8(5) ?
N2 B1 N6 . . 108.5(5) ?
N4 B1 H1A . . 113.(3) ?
N2 B1 H1A . . 110.(3) ?
N6 B1 H1A . . 109.(3) ?
C1 N1 N2 . . 106.0(5) ?
C1 N1 W1 . . 134.8(4) ?
N2 N1 W1 . . 119.2(3) ?
C3 N2 N1 . . 109.1(5) ?
C3 N2 B1 . . 129.2(5) ?
N1 N2 B1 . . 121.3(5) ?
C4 N3 N4 . . 106.6(5) ?
C4 N3 W1 . . 130.9(4) ?
N4 N3 W1 . . 122.3(3) ?
C6 N4 N3 . . 109.3(5) ?
C6 N4 B1 . . 129.4(5) ?
N3 N4 B1 . . 120.1(5) ?
C7 N5 N6 . . 105.5(5) ?
C7 N5 W1 . . 132.7(4) ?
N6 N5 W1 . . 121.7(4) ?
C9 N6 N5 . . 109.4(5) ?
C9 N6 B1 . . 130.2(5) ?
N5 N6 B1 . . 119.6(5) ?
O1 N7 W1 . . 177.7(4) ?
N1 C1 C2 . . 110.9(5) ?
N1 C1 H1 . . 124.6 ?
C2 C1 H1 . . 124.6 ?
C3 C2 C1 . . 104.5(5) ?
C3 C2 H2 . . 127.8 ?
C1 C2 H2 . . 127.8 ?
N2 C3 C2 . . 109.5(5) ?
N2 C3 H3 . . 125.2 ?
C2 C3 H3 . . 125.2 ?
N3 C4 C5 . . 110.0(5) ?
N3 C4 H4 . . 125.0 ?
C5 C4 H4 . . 125.0 ?
C6 C5 C4 . . 104.9(5) ?
C6 C5 H5 . . 127.5 ?
C4 C5 H5 . . 127.5 ?
N4 C6 C5 . . 109.1(6) ?
N4 C6 H6 . . 125.5 ?
C5 C6 H6 . . 125.5 ?
N5 C7 C8 . . 110.4(6) ?
N5 C7 H7 . . 124.8 ?
C8 C7 H7 . . 124.8 ?
C9 C8 C7 . . 105.7(6) ?
C9 C8 H8 . . 127.2 ?
C7 C8 H8 . . 127.2 ?
N6 C9 C8 . . 109.1(6) ?
N6 C9 H9 . . 125.5 ?
C8 C9 H9 . . 125.5 ?
C11 C10 C15 . . 122.3(6) ?
C11 C10 W1 . . 73.0(3) ?
C15 C10 W1 . . 123.5(4) ?
C11 C10 H10 . . 115.(4) ?
C15 C10 H10 . . 117.(4) ?
W1 C10 H10 . . 96.(4) ?
C10 C11 C12 . . 114.1(6) ?
C10 C11 W1 . . 70.4(3) ?
C12 C11 W1 . . 115.9(4) ?
C10 C11 H11 . . 122.(4) ?
C12 C11 H11 . . 116.(4) ?
W1 C11 H11 . . 109.(4) ?
O2 C12 C13 . . 126.6(6) ?
O2 C12 C11 . . 111.7(6) ?
C13 C12 C11 . . 121.6(6) ?
C12 C13 C14 . . 120.3(6) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C15 C14 C13 . . 122.9(7) ?
C15 C14 H14 . . 118.5 ?
C13 C14 H14 . . 118.5 ?
C14 C15 C10 . . 117.8(7) ?
C14 C15 H15 . . 121.1 ?
C10 C15 H15 . . 121.1 ?
O2 C16 H16A . . 109.5 ?
O2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
O2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 P1 . . 115.2(5) ?
C18 C17 H17A . . 108.5 ?
P1 C17 H17A . . 108.5 ?
C18 C17 H17B . . 108.5 ?
P1 C17 H17B . . 108.5 ?
H17A C17 H17B . . 107.5 ?
C19 C18 C17 . . 111.9(6) ?
C19 C18 H18A . . 109.2 ?
C17 C18 H18A . . 109.2 ?
C19 C18 H18B . . 109.2 ?
C17 C18 H18B . . 109.2 ?
H18A C18 H18B . . 107.9 ?
C20 C19 C18 . . 113.1(7) ?
C20 C19 H19A . . 109.0 ?
C18 C19 H19A . . 109.0 ?
C20 C19 H19B . . 109.0 ?
C18 C19 H19B . . 109.0 ?
H19A C19 H19B . . 107.8 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 P1 . . 118.0(5) ?
C22 C21 H21A . . 107.8 ?
P1 C21 H21A . . 107.8 ?
C22 C21 H21B . . 107.8 ?
P1 C21 H21B . . 107.8 ?
H21A C21 H21B . . 107.1 ?
C23 C22 C21 . . 114.0(6) ?
C23 C22 H22A . . 108.8 ?
C21 C22 H22A . . 108.8 ?
C23 C22 H22B . . 108.8 ?
C21 C22 H22B . . 108.8 ?
H22A C22 H22B . . 107.7 ?
C24 C23 C22 . . 112.6(7) ?
C22 C23 C24A . . 107.7(10) ?
C24 C23 H23A . . 109.1 ?
C22 C23 H23A . . 109.1 ?
C24 C23 H23B . . 109.1 ?
C22 C23 H23B . . 109.1 ?
H23A C23 H23B . . 107.8 ?
C22 C23 H23C . . 110.2 ?
C24A C23 H23C . . 110.2 ?
C22 C23 H23D . . 110.2 ?
C24A C23 H23D . . 110.2 ?
H23C C23 H23D . . 108.5 ?
C26 C25 P1 . . 113.8(4) ?
C26 C25 H25A . . 108.8 ?
P1 C25 H25A . . 108.8 ?
C26 C25 H25B . . 108.8 ?
P1 C25 H25B . . 108.8 ?
H25A C25 H25B . . 107.7 ?
C27 C26 C25 . . 113.8(6) ?
C27 C26 H26A . . 108.8 ?
C25 C26 H26A . . 108.8 ?
C27 C26 H26B . . 108.8 ?
C25 C26 H26B . . 108.8 ?
H26A C26 H26B . . 107.7 ?
C26 C27 C28 . . 114.1(7) ?
C26 C27 C28A . . 102.7(12) ?
C26 C27 H27A . . 108.7 ?
C28 C27 H27A . . 108.7 ?
C26 C27 H27B . . 108.7 ?
C28 C27 H27B . . 108.7 ?
H27A C27 H27B . . 107.6 ?
C26 C27 H27C . . 111.2 ?
C28A C27 H27C . . 111.2 ?
C26 C27 H27D . . 111.2 ?
C28A C27 H27D . . 111.2 ?
H27C C27 H27D . . 109.1 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C23 C24A H24D . . 109.5 ?
C23 C24A H24E . . 109.5 ?
H24D C24A H24E . . 109.5 ?
C23 C24A H24F . . 109.5 ?
H24D C24A H24F . . 109.5 ?
H24E C24A H24F . . 109.5 ?
C27 C28A H28D . . 109.5 ?
C27 C28A H28E . . 109.5 ?
H28D C28A H28E . . 109.5 ?
C27 C28A H28F . . 109.5 ?
H28D C28A H28F . . 109.5 ?
H28E C28A H28F . . 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 . 1.774(5) ?
W1 N3 . 2.207(5) ?
W1 N5 . 2.208(5) ?
W1 C10 . 2.246(6) ?
W1 N1 . 2.255(5) ?
W1 C11 . 2.280(6) ?
W1 P1 . 2.5334(17) ?
P1 C17 . 1.839(6) ?
P1 C25 . 1.843(6) ?
P1 C21 . 1.845(6) ?
O1 N7 . 1.221(6) ?
O2 C12 . 1.336(8) ?
O2 C16 . 1.450(8) ?
B1 N4 . 1.526(8) ?
B1 N2 . 1.546(8) ?
B1 N6 . 1.548(9) ?
B1 H1A . 1.08(6) ?
N1 C1 . 1.331(7) ?
N1 N2 . 1.376(6) ?
N2 C3 . 1.329(7) ?
N3 C4 . 1.334(7) ?
N3 N4 . 1.357(6) ?
N4 C6 . 1.337(7) ?
N5 C7 . 1.353(7) ?
N5 N6 . 1.374(7) ?
N6 C9 . 1.349(8) ?
C1 C2 . 1.387(8) ?
C1 H1 . 0.95 ?
C2 C3 . 1.370(8) ?
C2 H2 . 0.95 ?
C3 H3 . 0.95 ?
C4 C5 . 1.389(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.362(8) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C8 . 1.384(9) ?
C7 H7 . 0.95 ?
C8 C9 . 1.355(9) ?
C8 H8 . 0.95 ?
C9 H9 . 0.95 ?
C10 C11 . 1.425(9) ?
C10 C15 . 1.479(9) ?
C10 H10 . 0.95(2) ?
C11 C12 . 1.472(8) ?
C11 H11 . 0.96(2) ?
C12 C13 . 1.373(9) ?
C13 C14 . 1.415(10) ?
C13 H13 . 0.95 ?
C14 C15 . 1.315(9) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.523(9) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.519(9) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.517(11) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.534(9) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.514(9) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.493(11) ?
C23 C24A . 1.550(15) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C23 H23C . 0.99 ?
C23 H23D . 0.99 ?
C25 C26 . 1.529(8) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.519(9) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 C28 . 1.546(11) ?
C27 C28A . 1.589(18) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C27 H27C . 0.99 ?
C27 H27D . 0.99 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C24A H24D . 0.98 ?
C24A H24E . 0.98 ?
C24A H24F . 0.98 ?
C28A H28D . 0.98 ?
C28A H28E . 0.98 ?
C28A H28F . 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 . . . . -0.3(6) ?
W1 N1 N2 C3 . . . . 179.0(4) ?
C1 N1 N2 B1 . . . . 173.8(5) ?
W1 N1 N2 B1 . . . . -7.0(7) ?
N4 B1 N2 C3 . . . . -125.3(6) ?
N6 B1 N2 C3 . . . . 118.5(7) ?
N4 B1 N2 N1 . . . . 62.0(7) ?
N6 B1 N2 N1 . . . . -54.2(7) ?
C4 N3 N4 C6 . . . . -1.6(6) ?
W1 N3 N4 C6 . . . . 174.4(4) ?
C4 N3 N4 B1 . . . . -170.3(5) ?
W1 N3 N4 B1 . . . . 5.7(7) ?
N2 B1 N4 C6 . . . . 132.5(6) ?
N6 B1 N4 C6 . . . . -110.2(7) ?
N2 B1 N4 N3 . . . . -61.3(7) ?
N6 B1 N4 N3 . . . . 56.0(7) ?
C7 N5 N6 C9 . . . . -0.8(6) ?
W1 N5 N6 C9 . . . . -178.5(4) ?
C7 N5 N6 B1 . . . . 169.7(5) ?
W1 N5 N6 B1 . . . . -8.0(6) ?
N4 B1 N6 C9 . . . . 113.7(6) ?
N2 B1 N6 C9 . . . . -128.2(6) ?
N4 B1 N6 N5 . . . . -54.5(6) ?
N2 B1 N6 N5 . . . . 63.5(6) ?
N2 N1 C1 C2 . . . . 0.2(6) ?
W1 N1 C1 C2 . . . . -178.9(4) ?
N1 C1 C2 C3 . . . . 0.0(7) ?
N1 N2 C3 C2 . . . . 0.2(7) ?
B1 N2 C3 C2 . . . . -173.2(6) ?
C1 C2 C3 N2 . . . . -0.1(7) ?
N4 N3 C4 C5 . . . . 0.9(6) ?
W1 N3 C4 C5 . . . . -174.6(4) ?
N3 C4 C5 C6 . . . . 0.1(7) ?
N3 N4 C6 C5 . . . . 1.8(7) ?
B1 N4 C6 C5 . . . . 169.1(6) ?
C4 C5 C6 N4 . . . . -1.2(7) ?
N6 N5 C7 C8 . . . . 0.5(6) ?
W1 N5 C7 C8 . . . . 177.8(4) ?
N5 C7 C8 C9 . . . . 0.0(7) ?
N5 N6 C9 C8 . . . . 0.8(7) ?
B1 N6 C9 C8 . . . . -168.3(6) ?
C7 C8 C9 N6 . . . . -0.5(7) ?
C15 C10 C11 C12 . . . . -9.0(8) ?
W1 C10 C11 C12 . . . . 110.4(5) ?
C15 C10 C11 W1 . . . . -119.3(6) ?
C16 O2 C12 C13 . . . . -7.5(9) ?
C16 O2 C12 C11 . . . . 174.5(5) ?
C10 C11 C12 O2 . . . . 178.7(5) ?
W1 C11 C12 O2 . . . . -102.4(5) ?
C10 C11 C12 C13 . . . . 0.6(9) ?
W1 C11 C12 C13 . . . . 79.5(7) ?
O2 C12 C13 C14 . . . . -171.6(6) ?
C11 C12 C13 C14 . . . . 6.1(10) ?
C12 C13 C14 C15 . . . . -4.5(11) ?
C13 C14 C15 C10 . . . . -3.7(10) ?
C11 C10 C15 C14 . . . . 10.8(9) ?
W1 C10 C15 C14 . . . . -79.3(8) ?
C25 P1 C17 C18 . . . . 61.7(6) ?
C21 P1 C17 C18 . . . . 166.2(5) ?
W1 P1 C17 C18 . . . . -64.0(6) ?
P1 C17 C18 C19 . . . . -179.8(5) ?
C17 C18 C19 C20 . . . . 177.4(7) ?
C17 P1 C21 C22 . . . . -62.7(6) ?
C25 P1 C21 C22 . . . . 42.2(6) ?
W1 P1 C21 C22 . . . . 169.5(4) ?
P1 C21 C22 C23 . . . . -175.5(5) ?
C21 C22 C23 C24 . . . . 73.5(9) ?
C21 C22 C23 C24A . . . . 166.2(10) ?
C17 P1 C25 C26 . . . . 169.8(5) ?
C21 P1 C25 C26 . . . . 64.6(5) ?
W1 P1 C25 C26 . . . . -64.6(5) ?
P1 C25 C26 C27 . . . . 175.9(5) ?
C25 C26 C27 C28 . . . . 179.8(8) ?
C25 C26 C27 C28A . . . . 71.4(12) ?
