#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180127 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/25/7102567.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_7102567
loop_
_publ_author_name
'Ignatov, Stanislav K'
'Rees, Nicholas H'
'Dubberley, Stuart R'
'Razuvaev, Alexei G'
'Mountford, Philip'
'Nikonov, Georgii I'
_publ_section_title
;
 Unexpected features of stretched Si-H...Mo beta-agostic interactions.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              952
_journal_page_last               953
_journal_paper_doi               10.1039/b315517j
_journal_year                    2004
_chemical_formula_moiety
(2,6-Me2C6H3N)((2,6-Me2C6H3)(HMe2Si)N)MoCl(PMe3)2
_chemical_formula_sum            'C27 H50 Cl Mo N2 P2 Si'
_chemical_formula_weight         624.11
_chemical_name_common
;
(2,6-dimethylphenylimido)bis(trimethylphosphine)(chloro)
((2,6-dimethylphenyl)(dimethylsilyl)amido)molybdenum (IV)
;
_chemical_name_systematic
;
(2,6-dimethylphenylimido)bis(trimethylphosphine)(chloro)
((2,6-dimethylphenyl)(dimethylsilyl)amido)molybdenum (IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.521(4)
_cell_length_b                   9.849(2)
_cell_length_c                   18.691(4)
_cell_measurement_temperature    180(2)
_cell_volume                     3268.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25752
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         5.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_correction_T_min  0.8943
_exptl_absorpt_correction_type   multy-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.201
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0552P)²+3.4618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                4801
_reflns_number_total             7435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315517j.txt
_cod_data_source_block           gin8
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7102567
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.18368(2) 0.67917(3) 0.192346(19) 0.02243(12) Uani 1 1 d .
Si1 Si 0.16588(8) 0.47213(12) 0.09689(7) 0.0301(3) Uani 1 1 d .
Cl1 Cl 0.12224(6) 0.51954(10) 0.26523(6) 0.0291(3) Uani 1 1 d .
P1 P 0.27597(7) 0.74449(12) 0.31196(6) 0.0297(3) Uani 1 1 d .
P2 P 0.07904(6) 0.81298(11) 0.21765(6) 0.0241(2) Uani 1 1 d .
N1 N 0.2421(2) 0.5083(3) 0.1677(2) 0.0296(8) Uani 1 1 d .
N2 N 0.2016(2) 0.8113(3) 0.13668(17) 0.0239(8) Uani 1 1 d .
H H 0.116(2) 0.589(4) 0.109(2) 0.025(11) Uiso 1 1 d .
C1 C 0.3148(3) 0.4541(5) 0.1935(3) 0.0349(11) Uani 1 1 d .
C2 C 0.3305(3) 0.3487(5) 0.2472(3) 0.0426(13) Uani 1 1 d .
C3 C 0.4036(3) 0.3000(6) 0.2739(3) 0.0593(16) Uani 1 1 d .
H3A H 0.4138 0.2312 0.3094 0.071 Uiso 1 1 calc R
C4 C 0.4610(4) 0.3506(7) 0.2493(4) 0.0696(19) Uani 1 1 d .
H4A H 0.5097 0.3173 0.2683 0.084 Uiso 1 1 calc R
C5 C 0.4460(3) 0.4512(7) 0.1961(4) 0.0634(17) Uani 1 1 d .
H5A H 0.4851 0.4856 0.1794 0.076 Uiso 1 1 calc R
C6 C 0.3738(3) 0.5026(5) 0.1668(3) 0.0439(13) Uani 1 1 d .
C7 C 0.3579(3) 0.6119(6) 0.1076(3) 0.0593(16) Uani 1 1 d .
H7A H 0.4039 0.6575 0.1084 0.089 Uiso 1 1 calc R
H7B H 0.3228 0.6762 0.1172 0.089 Uiso 1 1 calc R
H7C H 0.3367 0.5714 0.0594 0.089 Uiso 1 1 calc R
C8 C 0.2693(3) 0.2898(5) 0.2760(4) 0.0565(16) Uani 1 1 d .
H8A H 0.2914 0.2365 0.3197 0.085 Uiso 1 1 calc R
H8B H 0.2372 0.2333 0.2383 0.085 Uiso 1 1 calc R
H8C H 0.2402 0.3620 0.2884 0.085 Uiso 1 1 calc R
C9 C 0.2036(3) 0.9148(4) 0.0859(2) 0.0272(10) Uani 1 1 d .
C10 C 0.2671(3) 1.0000(4) 0.0979(3) 0.0354(11) Uani 1 1 d .
C11 C 0.2672(3) 1.1019(5) 0.0459(3) 0.0434(13) Uani 1 1 d .
H11A H 0.3081 1.1604 0.0540 0.052 Uiso 1 1 calc R
C12 C 0.2073(4) 1.1167(5) -0.0172(3) 0.0473(15) Uani 1 1 d .
H12A H 0.2082 1.1843 -0.0517 0.057 Uiso 1 1 calc R
C13 C 0.1460(3) 1.0313(5) -0.0292(3) 0.0389(12) Uani 1 1 d .
H13A H 0.1063 1.0412 -0.0725 0.047 Uiso 1 1 calc R
C14 C 0.1421(3) 0.9314(4) 0.0212(2) 0.0317(11) Uani 1 1 d .
C15 C 0.0740(3) 0.8406(5) 0.0050(2) 0.0393(12) Uani 1 1 d .
H15A H 0.0377 0.8704 -0.0399 0.059 Uiso 1 1 calc R
H15B H 0.0521 0.8446 0.0458 0.059 Uiso 1 1 calc R
H15C H 0.0886 0.7489 -0.0013 0.059 Uiso 1 1 calc R
C16 C 0.3349(3) 0.9828(6) 0.1647(3) 0.0534(15) Uani 1 1 d .
H16A H 0.3332 0.8952 0.1867 0.080 Uiso 1 1 calc R
H16B H 0.3348 1.0522 0.2008 0.080 Uiso 1 1 calc R
H16C H 0.3800 0.9900 0.1493 0.080 Uiso 1 1 calc R
C17 C 0.1712(3) 0.5018(5) 0.0001(3) 0.0477(14) Uani 1 1 d .
H17A H 0.1637 0.4176 -0.0268 0.072 Uiso 1 1 calc R
H17B H 0.2198 0.5379 0.0019 0.072 Uiso 1 1 calc R
H17C H 0.1329 0.5653 -0.0246 0.072 Uiso 1 1 calc R
C18 C 0.1115(3) 0.3152(5) 0.0994(3) 0.0416(12) Uani 1 1 d .
H18A H 0.1138 0.2568 0.0590 0.062 Uiso 1 1 calc R
H18B H 0.0600 0.3382 0.0946 0.062 Uiso 1 1 calc R
H18C H 0.1325 0.2692 0.1460 0.062 Uiso 1 1 calc R
C19 C 0.2657(3) 0.6594(6) 0.3943(3) 0.0494(14) Uani 1 1 d .
H19A H 0.3037 0.6913 0.4374 0.074 Uiso 1 1 calc R
H19B H 0.2712 0.5632 0.3892 0.074 Uiso 1 1 calc R
H19C H 0.2167 0.6784 0.3999 0.074 Uiso 1 1 calc R
C20 C 0.2781(3) 0.9218(5) 0.3390(3) 0.0470(13) Uani 1 1 d .
H20A H 0.3157 0.9346 0.3858 0.071 Uiso 1 1 calc R
H20B H 0.2298 0.9476 0.3438 0.071 Uiso 1 1 calc R
H20C H 0.2901 0.9769 0.3015 0.071 Uiso 1 1 calc R
C21 C 0.3745(3) 0.7115(6) 0.3207(3) 0.0483(14) Uani 1 1 d .
H21A H 0.4048 0.7407 0.3689 0.073 Uiso 1 1 calc R
H21B H 0.3892 0.7603 0.2826 0.073 Uiso 1 1 calc R
H21C H 0.3818 0.6160 0.3151 0.073 Uiso 1 1 calc R
C22 C 0.0726(3) 0.9902(4) 0.1895(2) 0.0325(11) Uani 1 1 d .
H22A H 0.0308 1.0320 0.2017 0.049 Uiso 1 1 calc R
H22B H 0.0653 0.9960 0.1366 0.049 Uiso 1 1 calc R
H22C H 0.1183 1.0363 0.2152 0.049 Uiso 1 1 calc R
C23 C -0.0136(3) 0.7467(4) 0.1686(2) 0.0306(10) Uani 1 1 d .
H23A H -0.0518 0.8014 0.1801 0.046 Uiso 1 1 calc R
H23B H -0.0179 0.6547 0.1840 0.046 Uiso 1 1 calc R
H23C H -0.0201 0.7489 0.1158 0.046 Uiso 1 1 calc R
C24 C 0.0687(3) 0.8282(5) 0.3113(2) 0.0335(11) Uani 1 1 d .
H24A H 0.0255 0.8832 0.3098 0.050 Uiso 1 1 calc R
H24B H 0.1129 0.8698 0.3435 0.050 Uiso 1 1 calc R
H24C H 0.0621 0.7396 0.3299 0.050 Uiso 1 1 calc R
C31 C 0.5576(8) 0.7835(11) 0.5110(7) 0.169(5) Uiso 1 1 d D
H31A H 0.5451 0.8713 0.5264 0.254 Uiso 1 1 calc R
H31B H 0.5562 0.7867 0.4593 0.254 Uiso 1 1 calc R
H31C H 0.6072 0.7583 0.5405 0.254 Uiso 1 1 calc R
C33 C 0.5269(5) 0.5679(9) 0.4970(6) 0.116(3) Uiso 1 1 d D
H33A H 0.5784 0.5495 0.5259 0.139 Uiso 1 1 calc R
H33B H 0.5266 0.5789 0.4453 0.139 Uiso 1 1 calc R
C32 C 0.5048(7) 0.6865(11) 0.5211(6) 0.129(4) Uiso 1 1 d D
H32B H 0.5060 0.6802 0.5732 0.155 Uiso 1 1 calc R
H32A H 0.4541 0.7103 0.4919 0.155 Uiso 1 1 calc R
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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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
N2 Mo1 N1 105.35(14) . .
N2 Mo1 P1 98.26(11) . .
N1 Mo1 P1 97.94(11) . .
N2 Mo1 P2 90.51(12) . .
N1 Mo1 P2 158.63(10) . .
P1 Mo1 P2 93.75(4) . .
N2 Mo1 Cl1 164.11(12) . .
N1 Mo1 Cl1 87.71(10) . .
P1 Mo1 Cl1 88.64(4) . .
P2 Mo1 Cl1 74.70(4) . .
N2 Mo1 Si1 100.29(11) . .
N1 Mo1 Si1 38.91(11) . .
P1 Mo1 Si1 136.31(4) . .
P2 Mo1 Si1 125.11(4) . .
Cl1 Mo1 Si1 84.09(4) . .
N2 Mo1 H 93.1(11) . .
N1 Mo1 H 73.4(12) . .
P1 Mo1 H 167.3(11) . .
P2 Mo1 H 91.8(12) . .
Cl1 Mo1 H 81.8(11) . .
Si1 Mo1 H 34.5(12) . .
N1 Si1 C18 120.0(2) . .
N1 Si1 C17 117.9(2) . .
C18 Si1 C17 109.6(2) . .
N1 Si1 Mo1 52.67(12) . .
C18 Si1 Mo1 125.84(16) . .
C17 Si1 Mo1 119.93(16) . .
N1 Si1 H 97.6(14) . .
C18 Si1 H 105.4(15) . .
C17 Si1 H 103.2(14) . .
Mo1 Si1 H 45.0(14) . .
C19 P1 C20 102.0(3) . .
C19 P1 C21 100.8(3) . .
C20 P1 C21 101.8(3) . .
C19 P1 Mo1 115.71(18) . .
C20 P1 Mo1 117.06(18) . .
C21 P1 Mo1 116.85(18) . .
C22 P2 C24 100.6(2) . .
C22 P2 C23 102.9(2) . .
C24 P2 C23 99.9(2) . .
C22 P2 Mo1 116.25(15) . .
C24 P2 Mo1 121.69(16) . .
C23 P2 Mo1 112.72(14) . .
C1 N1 Si1 134.7(3) . .
C1 N1 Mo1 136.7(3) . .
Si1 N1 Mo1 88.42(16) . .
C9 N2 Mo1 170.7(3) . .
N1 C1 C6 121.0(4) . .
N1 C1 C2 120.5(4) . .
C6 C1 C2 118.5(5) . .
C3 C2 C1 119.3(5) . .
C3 C2 C8 119.7(5) . .
C1 C2 C8 120.9(5) . .
C4 C3 C2 121.7(6) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C3 C4 C5 119.3(6) . .
C3 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
C4 C5 C6 121.5(5) . .
C4 C5 H5A 119.3 . .
C6 C5 H5A 119.3 . .
C5 C6 C1 119.6(5) . .
C5 C6 C7 121.0(5) . .
C1 C6 C7 119.4(5) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C9 C10 120.4(4) . .
N2 C9 C14 119.6(4) . .
C10 C9 C14 119.9(4) . .
C11 C10 C9 118.8(5) . .
C11 C10 C16 119.5(5) . .
C9 C10 C16 121.7(4) . .
C12 C11 C10 120.8(5) . .
C12 C11 H11A 119.6 . .
C10 C11 H11A 119.6 . .
C11 C12 C13 120.0(4) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 121.6(5) . .
C14 C13 H13A 119.2 . .
C12 C13 H13A 119.2 . .
C13 C14 C9 118.8(5) . .
C13 C14 C15 119.3(4) . .
C9 C14 C15 121.9(4) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 H16A 109.5 . .
C10 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C10 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Si1 C17 H17A 109.5 . .
Si1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Si1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
Si1 C18 H18A 109.5 . .
Si1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
Si1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
P1 C19 H19A 109.5 . .
P1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
P1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
P1 C20 H20A 109.5 . .
P1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
P1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
P1 C21 H21A 109.5 . .
P1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
P1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
P2 C22 H22A 109.5 . .
P2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
P2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
P2 C23 H23A 109.5 . .
P2 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
P2 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
P2 C24 H24A 109.5 . .
P2 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
P2 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C32 C33 C33 114.8(10) . 3_666
C32 C33 H33A 108.6 . .
C33 C33 H33A 108.6 3_666 .
C32 C33 H33B 108.6 . .
C33 C33 H33B 108.6 3_666 .
H33A C33 H33B 107.5 . .
C33 C32 C31 104.6(9) . .
C33 C32 H32B 110.8 . .
C31 C32 H32B 110.8 . .
C33 C32 H32A 110.8 . .
C31 C32 H32A 110.8 . .
H32B C32 H32A 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N2 1.756(3) .
Mo1 N1 2.122(3) .
Mo1 P1 2.4821(15) .
Mo1 P2 2.4975(12) .
Mo1 Cl1 2.5503(11) .
Mo1 Si1 2.6675(13) .
Mo1 H 1.92(4) .
Si1 N1 1.676(4) .
Si1 C18 1.853(5) .
Si1 C17 1.862(5) .
Si1 H 1.54(4) .
P1 C19 1.809(5) .
P1 C20 1.815(5) .
P1 C21 1.816(5) .
P2 C22 1.818(4) .
P2 C24 1.820(4) .
P2 C23 1.822(5) .
N1 C1 1.400(6) .
N2 C9 1.400(5) .
C1 C6 1.407(7) .
C1 C2 1.416(7) .
C2 C3 1.389(7) .
C2 C8 1.501(7) .
C3 C4 1.367(9) .
C3 H3A 0.9300 .
C4 C5 1.374(9) .
C4 H4A 0.9300 .
C5 C6 1.388(8) .
C5 H5A 0.9300 .
C6 C7 1.512(8) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.410(6) .
C9 C14 1.415(6) .
C10 C11 1.397(6) .
C10 C16 1.507(7) .
C11 C12 1.378(8) .
C11 H11A 0.9300 .
C12 C13 1.379(7) .
C12 H12A 0.9300 .
C13 C14 1.378(6) .
C13 H13A 0.9300 .
C14 C15 1.506(7) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C31 C32 1.417(11) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C33 C32 1.356(11) .
C33 C33 1.692(17) 3_666
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C32 H32B 0.9700 .
C32 H32A 0.9700 .
