#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:03:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178735 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/46/4084684.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_4084684
loop_
_publ_author_name
'Axtell, Jonathan C.'
'Schrock, Richard R.'
'Müller, Peter'
'Smith, Stacey J.'
'Hoveyda, Amir H.'
_publ_section_title
;
 Synthesis of Tungsten Imido Alkylidene Complexes that Contain an
 Electron-Withdrawing Imido Ligand.
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5342
_journal_page_last               5348
_journal_paper_doi               10.1021/om5006676
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C52 H56 F24 N4 W2'
_chemical_formula_weight         1560.70
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.329(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8640(19)
_cell_length_b                   14.775(2)
_cell_length_c                   14.478(2)
_cell_measurement_reflns_used    9532
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.36
_cell_volume                     2941.5(7)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            82838
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         1.915
_diffrn_source                   'fine-focus sealed tube, graphite'
_exptl_absorpt_coefficient_mu    4.022
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         8967
_refine_ls_number_restraints     617
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0183P)²+3.8287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8241
_reflns_number_total             8967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5006676_si_001.cif
_cod_data_source_block           14011
_cod_original_cell_volume        2941.6(7)
_cod_database_code               4084684
#BEGIN Tags that were not found in dictionaries:
_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   0.259
_shelx_estimated_absorpt_t_max   0.623
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
W1 W 0.44786(2) 0.92398(2) 0.05997(2) 0.01578(3) Uani 1 1 d . . . . .
N1 N 0.56236(12) 0.93566(10) 0.00295(12) 0.0189(3) Uani 1 1 d . . . . .
C11 C 0.63275(13) 0.86872(12) -0.00493(13) 0.0186(3) Uani 1 1 d . . . . .
C12 C 0.71983(14) 0.86703(12) 0.05586(14) 0.0206(3) Uani 1 1 d . . . . .
H12 H 0.7314 0.9110 0.1039 0.025 Uiso 1 1 calc R U . . .
C13 C 0.78966(14) 0.80101(13) 0.04600(14) 0.0212(4) Uani 1 1 d . . . . .
C14 C 0.77469(15) 0.73527(13) -0.02283(14) 0.0229(4) Uani 1 1 d . . . . .
H14 H 0.8226 0.6905 -0.0290 0.027 Uiso 1 1 calc R U . . .
C15 C 0.68776(15) 0.73657(13) -0.08244(14) 0.0220(4) Uani 1 1 d . . . . .
C16 C 0.61747(14) 0.80250(12) -0.07446(14) 0.0205(3) Uani 1 1 d . . . . .
H16 H 0.5589 0.8025 -0.1164 0.025 Uiso 1 1 calc R U . . .
C17 C 0.88322(17) 0.80364(16) 0.11119(16) 0.0313(5) Uani 1 1 d D U . . .
F1 F 0.9236(5) 0.8866(3) 0.1136(6) 0.0433(11) Uani 0.75(3) 1 d D U P A 1
F2 F 0.9502(5) 0.7460(6) 0.0886(6) 0.0507(13) Uani 0.75(3) 1 d D U P A 1
F3 F 0.8704(6) 0.7850(8) 0.1991(4) 0.0590(15) Uani 0.75(3) 1 d D U P A 1
F1A F 0.9109(15) 0.8830(9) 0.1407(18) 0.050(3) Uani 0.25(3) 1 d D U P A 2
F2A F 0.9540(12) 0.7677(15) 0.0701(13) 0.040(3) Uani 0.25(3) 1 d D U P A 2
F3A F 0.8739(17) 0.7540(16) 0.1845(14) 0.061(4) Uani 0.25(3) 1 d D U P A 2
C18 C 0.67045(17) 0.66680(14) -0.15806(16) 0.0290(4) Uani 1 1 d D U . . .
F4 F 0.6732(3) 0.58305(14) -0.12688(18) 0.0675(9) Uani 0.754(3) 1 d D U P B 1
F5 F 0.7386(3) 0.6675(2) -0.2145(2) 0.0777(10) Uani 0.754(3) 1 d D U P B 1
F6 F 0.5870(2) 0.6740(2) -0.2119(2) 0.0798(11) Uani 0.754(3) 1 d D U P B 1
F4A F 0.6669(9) 0.7046(4) -0.2368(5) 0.0675(9) Uani 0.246(3) 1 d D U P B 2
F5A F 0.5908(7) 0.6271(7) -0.1499(7) 0.0777(10) Uani 0.246(3) 1 d D U P B 2
F6A F 0.7384(7) 0.6084(7) -0.1521(7) 0.0798(11) Uani 0.246(3) 1 d D U P B 2
N2 N 0.46248(11) 0.81423(10) 0.10633(12) 0.0189(3) Uani 1 1 d . . . . .
C21 C 0.47533(13) 0.72726(12) 0.14291(13) 0.0183(3) Uani 1 1 d . . . . .
C22 C 0.41911(14) 0.69680(12) 0.21003(14) 0.0199(3) Uani 1 1 d . . . . .
H22 H 0.3721 0.7356 0.2315 0.024 Uiso 1 1 calc R U . . .
C23 C 0.43199(14) 0.60942(12) 0.24549(13) 0.0201(3) Uani 1 1 d . . . . .
C24 C 0.50028(14) 0.55165(12) 0.21513(14) 0.0205(3) Uani 1 1 d . . . . .
H24 H 0.5087 0.4920 0.2394 0.025 Uiso 1 1 calc R U . . .
C25 C 0.55608(15) 0.58268(12) 0.14857(14) 0.0205(3) Uani 1 1 d . . . . .
C26 C 0.54495(14) 0.66946(13) 0.11217(14) 0.0209(3) Uani 1 1 d . . . . .
H26 H 0.5841 0.6895 0.0669 0.025 Uiso 1 1 calc R U . . .
C27 C 0.37406(18) 0.57909(14) 0.32035(17) 0.0287(4) Uani 1 1 d D U . . .
F7 F 0.36834(15) 0.48949(10) 0.32625(13) 0.0571(5) Uani 1 1 d D U . . .
F8 F 0.28308(11) 0.61011(13) 0.30761(13) 0.0501(4) Uani 1 1 d D U . . .
F9 F 0.41189(14) 0.60858(15) 0.40369(11) 0.0543(5) Uani 1 1 d D U . . .
C28 C 0.62910(18) 0.51905(15) 0.11523(16) 0.0311(5) Uani 1 1 d D U . . .
F10 F 0.58792(15) 0.45979(14) 0.05415(15) 0.0716(7) Uani 1 1 d D U . . .
F11 F 0.67593(12) 0.47072(11) 0.18467(12) 0.0450(4) Uani 1 1 d D U . . .
F12 F 0.69829(15) 0.56193(12) 0.07611(16) 0.0620(6) Uani 1 1 d D U . . .
C1 C 0.42451(16) 0.98741(14) 0.18778(15) 0.0257(4) Uani 1 1 d D . . . .
H1A H 0.4037(19) 1.0496(12) 0.1746(19) 0.031 Uiso 1 1 d D U . . .
H1B H 0.3654(15) 0.9524(16) 0.2023(19) 0.031 Uiso 1 1 d D U . . .
C2 C 0.49260(17) 0.99089(15) 0.28063(15) 0.0281(4) Uani 1 1 d . . . . .
C3 C 0.5845(2) 1.0430(2) 0.2646(2) 0.0505(7) Uani 1 1 d . . . . .
H3A H 0.6287 1.0460 0.3230 0.076 Uiso 1 1 calc R U . . .
H3B H 0.5668 1.1044 0.2433 0.076 Uiso 1 1 calc R U . . .
H3C H 0.6168 1.0118 0.2173 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5188(3) 0.8982(2) 0.3193(2) 0.0628(11) Uani 1 1 d . . . . .
H4A H 0.5619 0.9042 0.3782 0.094 Uiso 1 1 calc R U . . .
H4B H 0.5522 0.8642 0.2747 0.094 Uiso 1 1 calc R U . . .
H4C H 0.4595 0.8660 0.3302 0.094 Uiso 1 1 calc R U . . .
C5 C 0.4412(2) 1.0446(2) 0.35120(19) 0.0451(6) Uani 1 1 d . . . . .
H5A H 0.4834 1.0475 0.4108 0.068 Uiso 1 1 calc R U . . .
H5B H 0.3801 1.0144 0.3601 0.068 Uiso 1 1 calc R U . . .
H5C H 0.4274 1.1060 0.3277 0.068 Uiso 1 1 calc R U . . .
C6 C 0.31460(15) 0.90506(13) -0.02819(15) 0.0228(4) Uani 1 1 d D . . . .
H6A H 0.327(2) 0.9301(17) -0.0885(14) 0.035(8) Uiso 1 1 d D . . . .
H6B H 0.2790(19) 0.9500(17) 0.0061(18) 0.036(7) Uiso 1 1 d D . . . .
C7 C 0.25158(15) 0.81944(13) -0.04417(15) 0.0243(4) Uani 1 1 d . . . . .
C8 C 0.1640(2) 0.84308(18) -0.1164(2) 0.0424(6) Uani 1 1 d . . . . .
H8A H 0.1224 0.7896 -0.1284 0.064 Uiso 1 1 calc R U . . .
H8B H 0.1871 0.8625 -0.1744 0.064 Uiso 1 1 calc R U . . .
H8C H 0.1267 0.8921 -0.0923 0.064 Uiso 1 1 calc R U . . .
C9 C 0.21417(18) 0.78921(18) 0.04537(19) 0.0381(5) Uani 1 1 d . . . . .
H9A H 0.1750 0.7343 0.0334 0.057 Uiso 1 1 calc R U . . .
H9B H 0.1741 0.8373 0.0674 0.057 Uiso 1 1 calc R U . . .
H9C H 0.2694 0.7766 0.0929 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3097(2) 0.74361(17) -0.0833(2) 0.0419(6) Uani 1 1 d . . . . .
H10A H 0.2691 0.6893 -0.0930 0.063 Uiso 1 1 calc R U . . .
H10B H 0.3675 0.7301 -0.0391 0.063 Uiso 1 1 calc R U . . .
H10C H 0.3297 0.7629 -0.1428 0.063 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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_3
N2 W1 N1 100.89(7) .
N2 W1 C6 99.04(7) .
N1 W1 C6 117.66(8) .
N2 W1 C1 95.56(8) .
N1 W1 C1 124.58(8) .
C6 W1 C1 111.21(8) .
N2 W1 N1 176.60(7) 3_675
N1 W1 N1 75.70(7) 3_675
C6 W1 N1 82.75(7) 3_675
C1 W1 N1 86.44(7) 3_675
C11 N1 W1 127.07(12) .
C11 N1 W1 128.42(12) 3_675
W1 N1 W1 104.30(7) 3_675
C16 C11 C12 118.58(17) .
C16 C11 N1 120.51(17) .
C12 C11 N1 120.92(17) .
C13 C12 C11 120.15(18) .
C13 C12 H12 119.9 .
C11 C12 H12 119.9 .
C14 C13 C12 121.39(18) .
C14 C13 C17 120.43(18) .
C12 C13 C17 118.17(18) .
C13 C14 C15 118.32(17) .
C13 C14 H14 120.8 .
C15 C14 H14 120.8 .
C14 C15 C16 121.23(18) .
C14 C15 C18 119.26(18) .
C16 C15 C18 119.50(19) .
C15 C16 C11 120.33(18) .
C15 C16 H16 119.8 .
C11 C16 H16 119.8 .
F1A C17 F3A 107.2(9) .
F1A C17 F2A 107.9(11) .
F3A C17 F2A 107.2(9) .
F2 C17 F3 106.5(4) .
F2 C17 F1 106.8(4) .
F3 C17 F1 105.6(4) .
F1A C17 C13 115.3(8) .
F3A C17 C13 109.1(11) .
F2A C17 C13 109.7(9) .
F2 C17 C13 113.7(4) .
F3 C17 C13 112.6(4) .
F1 C17 C13 111.2(3) .
F4A C18 F5A 110.7(7) .
F4A C18 F6A 107.7(7) .
F5A C18 F6A 109.0(7) .
F6 C18 F4 105.4(3) .
F6 C18 F5 106.1(3) .
F4 C18 F5 103.1(3) .
F4A C18 C15 109.8(3) .
F5A C18 C15 108.1(4) .
F6A C18 C15 111.6(4) .
F6 C18 C15 115.1(2) .
F4 C18 C15 113.6(2) .
F5 C18 C15 112.6(2) .
C21 N2 W1 179.27(15) .
N2 C21 C22 120.45(17) .
N2 C21 C26 120.05(17) .
C22 C21 C26 119.51(17) .
C23 C22 C21 119.93(18) .
C23 C22 H22 120.0 .
C21 C22 H22 120.0 .
C24 C23 C22 120.95(18) .
C24 C23 C27 119.73(17) .
C22 C23 C27 119.27(18) .
C23 C24 C25 118.68(17) .
C23 C24 H24 120.7 .
C25 C24 H24 120.7 .
C26 C25 C24 121.60(18) .
C26 C25 C28 120.14(19) .
C24 C25 C28 118.25(17) .
C25 C26 C21 119.32(18) .
C25 C26 H26 120.3 .
C21 C26 H26 120.3 .
F9 C27 F7 106.8(2) .
F9 C27 F8 105.7(2) .
F7 C27 F8 106.7(2) .
F9 C27 C23 111.95(19) .
F7 C27 C23 112.73(18) .
F8 C27 C23 112.49(18) .
F10 C28 F11 106.1(2) .
F10 C28 F12 107.7(2) .
F11 C28 F12 105.5(2) .
F10 C28 C25 112.2(2) .
F11 C28 C25 112.06(19) .
F12 C28 C25 112.87(18) .
C2 C1 W1 128.79(15) .
C2 C1 H1A 105.8(16) .
W1 C1 H1A 108.6(16) .
C2 C1 H1B 104.9(16) .
W1 C1 H1B 99.9(16) .
H1A C1 H1B 107(2) .
C4 C2 C3 110.3(3) .
C4 C2 C5 109.4(2) .
C3 C2 C5 107.8(2) .
C4 C2 C1 112.70(19) .
C3 C2 C1 108.3(2) .
C5 C2 C1 108.2(2) .
C2 C3 H3A 109.5 .
C2 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C2 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C2 C4 H4A 109.5 .
C2 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C2 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C2 C5 H5A 109.5 .
C2 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C2 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C7 C6 W1 129.19(13) .
C7 C6 H6A 109.5(17) .
W1 C6 H6A 104.6(18) .
C7 C6 H6B 108.4(17) .
W1 C6 H6B 93.5(17) .
H6A C6 H6B 110(2) .
C9 C7 C10 110.7(2) .
C9 C7 C8 108.7(2) .
C10 C7 C8 108.8(2) .
C9 C7 C6 111.20(18) .
C10 C7 C6 110.01(19) .
C8 C7 C6 107.43(17) .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C7 C9 H9A 109.5 .
C7 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C7 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C7 C10 H10A 109.5 .
C7 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C7 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N2 1.7567(15) .
W1 N1 1.8882(17) .
W1 C6 2.126(2) .
W1 C1 2.135(2) .
W1 N1 2.2622(15) 3_675
N1 C11 1.404(2) .
N1 W1 2.2622(15) 3_675
C11 C16 1.400(3) .
C11 C12 1.401(3) .
C12 C13 1.394(3) .
C12 H12 0.9500 .
C13 C14 1.388(3) .
C13 C17 1.504(3) .
C14 C15 1.390(3) .
C14 H14 0.9500 .
C15 C16 1.393(3) .
C15 C18 1.501(3) .
C16 H16 0.9500 .
C17 F1A 1.290(11) .
C17 F3A 1.311(10) .
C17 F2A 1.321(11) .
C17 F2 1.332(4) .
C17 F3 1.336(4) .
C17 F1 1.346(4) .
C18 F4A 1.265(7) .
C18 F5A 1.269(7) .
C18 F6A 1.273(7) .
C18 F6 1.314(3) .
C18 F4 1.316(3) .
C18 F5 1.326(3) .
N2 C21 1.393(2) .
C21 C22 1.396(3) .
C21 C26 1.403(3) .
C22 C23 1.393(2) .
C22 H22 0.9500 .
C23 C24 1.387(3) .
C23 C27 1.497(3) .
C24 C25 1.388(3) .
C24 H24 0.9500 .
C25 C26 1.387(3) .
C25 C28 1.505(3) .
C26 H26 0.9500 .
C27 F9 1.326(3) .
C27 F7 1.330(2) .
C27 F8 1.333(3) .
C28 F10 1.321(3) .
C28 F11 1.333(3) .
C28 F12 1.335(3) .
C1 C2 1.542(3) .
C1 H1A 0.975(16) .
C1 H1B 1.013(16) .
C2 C4 1.506(4) .
C2 C3 1.531(4) .
C2 C5 1.538(4) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.538(3) .
C6 H6A 0.982(16) .
C6 H6B 0.996(16) .
C7 C9 1.523(3) .
C7 C10 1.530(3) .
C7 C8 1.538(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
