#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180127 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/25/7102568.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_7102568
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)(HMeClSi)N)MoCl(PMe3)2
_chemical_formula_sum            'C26 H47 Cl2 Mo N2 P2 Si'
_chemical_formula_weight         644.53
_chemical_name_common
;
(2,6-dimethylphenylimido)(bis(trimethylphosphine))(chloro)
((2,6-dimethylphenyl)(chloromethylsilyl)amido)molybdenum (IV)
;
_chemical_name_systematic
;
(2,6-dimethylphenylimido)(bis(trimethylphosphine))(chloro)
((2,6-dimethylphenyl)(chloromethylsilyl)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                 105.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.403(4)
_cell_length_b                   9.920(2)
_cell_length_c                   18.548(4)
_cell_measurement_temperature    180(2)
_cell_volume                     3258.4(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 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13541
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         5.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.8464
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         7696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+5.1402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                4729
_reflns_number_total             7696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315517j.txt
_cod_data_source_block           gin10
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7102568
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 0.31633(2) 0.82226(4) 0.80956(2) 0.02229(12) Uani 1 1 d .
Si1 Si 0.33763(8) 1.03068(12) 0.90296(7) 0.0301(3) Uani 1 1 d .
H H 0.3838(19) 0.909(3) 0.8948(19) 0.011(9) Uiso 1 1 d .
Cl1 Cl 0.38040(6) 0.97943(11) 0.73791(6) 0.0297(3) Uani 1 1 d .
Cl2 Cl 0.33221(9) 1.00254(14) 1.01255(7) 0.0537(4) Uani 1 1 d .
P1 P 0.41992(6) 0.68526(11) 0.78341(6) 0.0249(3) Uani 1 1 d .
P2 P 0.22482(7) 0.76090(13) 0.68955(6) 0.0305(3) Uani 1 1 d .
N1 N 0.2602(2) 0.9986(4) 0.8364(2) 0.0298(9) Uani 1 1 d .
N2 N 0.2944(2) 0.6928(3) 0.86441(19) 0.0271(8) Uani 1 1 d .
C1 C 0.1874(3) 1.0567(5) 0.8107(3) 0.0358(12) Uani 1 1 d .
C2 C 0.1275(3) 1.0086(5) 0.8374(3) 0.0463(13) Uani 1 1 d .
C3 C 0.0555(3) 1.0642(8) 0.8077(4) 0.0674(19) Uani 1 1 d .
H3A H 0.0153 1.0324 0.8243 0.081 Uiso 1 1 calc R
C4 C 0.0432(4) 1.1637(7) 0.7552(4) 0.0678(18) Uani 1 1 d .
H4A H -0.0050 1.1989 0.7363 0.081 Uiso 1 1 calc R
C5 C 0.1018(3) 1.2119(6) 0.7303(3) 0.0577(16) Uani 1 1 d .
H5A H 0.0930 1.2807 0.6949 0.069 Uiso 1 1 calc R
C6 C 0.1740(3) 1.1599(5) 0.7570(3) 0.0399(12) Uani 1 1 d .
C7 C 0.1416(4) 0.9015(6) 0.8970(4) 0.0639(18) Uani 1 1 d .
H7A H 0.1728 0.8320 0.8853 0.096 Uiso 1 1 calc R
H7B H 0.0943 0.8633 0.8993 0.096 Uiso 1 1 calc R
H7C H 0.1666 0.9407 0.9446 0.096 Uiso 1 1 calc R
C8 C 0.2364(3) 1.2169(6) 0.7284(3) 0.0560(16) Uani 1 1 d .
H8A H 0.2153 1.2704 0.6846 0.084 Uiso 1 1 calc R
H8B H 0.2655 1.1446 0.7160 0.084 Uiso 1 1 calc R
H8C H 0.2685 1.2723 0.7665 0.084 Uiso 1 1 calc R
C9 C 0.3951(3) 1.1833(5) 0.9056(3) 0.0403(12) Uani 1 1 d .
H9A H 0.3910 1.2397 0.9464 0.060 Uiso 1 1 calc R
H9B H 0.3773 1.2317 0.8593 0.060 Uiso 1 1 calc R
H9C H 0.4469 1.1583 0.9126 0.060 Uiso 1 1 calc R
C10 C 0.2901(3) 0.5864(5) 0.9127(2) 0.0319(11) Uani 1 1 d .
C11 C 0.3509(3) 0.5643(5) 0.9768(2) 0.0363(12) Uani 1 1 d .
C12 C 0.3456(4) 0.4578(6) 1.0232(3) 0.0494(16) Uani 1 1 d .
H12A H 0.3850 0.4427 1.0659 0.059 Uiso 1 1 calc R
C13 C 0.2844(4) 0.3742(6) 1.0085(4) 0.0602(19) Uani 1 1 d .
H13A H 0.2832 0.3018 1.0401 0.072 Uiso 1 1 calc R
C14 C 0.2241(4) 0.3976(5) 0.9464(3) 0.0548(16) Uani 1 1 d .
H14A H 0.1822 0.3410 0.9367 0.066 Uiso 1 1 calc R
C15 C 0.2252(3) 0.5043(5) 0.8986(3) 0.0387(12) Uani 1 1 d .
C16 C 0.4193(3) 0.6545(5) 0.9964(3) 0.0462(14) Uani 1 1 d .
H16A H 0.4549 0.6212 1.0408 0.069 Uiso 1 1 calc R
H16B H 0.4043 0.7443 1.0052 0.069 Uiso 1 1 calc R
H16C H 0.4423 0.6554 0.9558 0.069 Uiso 1 1 calc R
C17 C 0.1567(3) 0.5323(6) 0.8345(3) 0.0588(16) Uani 1 1 d .
H17A H 0.1134 0.5431 0.8533 0.088 Uiso 1 1 calc R
H17B H 0.1485 0.4582 0.7999 0.088 Uiso 1 1 calc R
H17C H 0.1646 0.6133 0.8093 0.088 Uiso 1 1 calc R
C18 C 0.4239(3) 0.5083(4) 0.8108(3) 0.0338(11) Uani 1 1 d .
H18A H 0.4656 0.4654 0.7982 0.051 Uiso 1 1 calc R
H18B H 0.3777 0.4644 0.7848 0.051 Uiso 1 1 calc R
H18C H 0.4306 0.5019 0.8638 0.051 Uiso 1 1 calc R
C19 C 0.5131(3) 0.7479(5) 0.8331(3) 0.0330(11) Uani 1 1 d .
H19A H 0.5511 0.6925 0.8214 0.050 Uiso 1 1 calc R
H19B H 0.5188 0.7453 0.8861 0.050 Uiso 1 1 calc R
H19C H 0.5186 0.8391 0.8180 0.050 Uiso 1 1 calc R
C20 C 0.4307(3) 0.6712(5) 0.6887(2) 0.0330(11) Uani 1 1 d .
H20A H 0.4733 0.6149 0.6894 0.050 Uiso 1 1 calc R
H20B H 0.4385 0.7592 0.6706 0.050 Uiso 1 1 calc R
H20C H 0.3859 0.6321 0.6563 0.050 Uiso 1 1 calc R
C21 C 0.2194(3) 0.5842(5) 0.6625(3) 0.0477(14) Uani 1 1 d .
H21A H 0.1822 0.5732 0.6154 0.072 Uiso 1 1 calc R
H21B H 0.2055 0.5313 0.7000 0.072 Uiso 1 1 calc R
H21C H 0.2677 0.5549 0.6580 0.072 Uiso 1 1 calc R
C22 C 0.1266(3) 0.8036(6) 0.6809(3) 0.0471(14) Uani 1 1 d .
H22A H 0.0959 0.7758 0.6326 0.071 Uiso 1 1 calc R
H22B H 0.1220 0.8993 0.6862 0.071 Uiso 1 1 calc R
H22C H 0.1101 0.7583 0.7194 0.071 Uiso 1 1 calc R
C23 C 0.2387(3) 0.8415(6) 0.6066(3) 0.0487(14) Uani 1 1 d .
H23A H 0.2006 0.8111 0.5632 0.073 Uiso 1 1 calc R
H23B H 0.2877 0.8185 0.6014 0.073 Uiso 1 1 calc R
H23C H 0.2351 0.9375 0.6112 0.073 Uiso 1 1 calc R
C31 C -0.0256(4) 0.9428(7) 0.5027(4) 0.082(2) Uiso 1 1 d .
H31A H -0.0253 0.9326 0.5548 0.098 Uiso 1 1 calc R
H31B H -0.0766 0.9669 0.4748 0.098 Uiso 1 1 calc R
C30 C -0.0072(5) 0.8114(8) 0.4752(5) 0.089(2) Uiso 1 1 d .
H30A H 0.0439 0.7875 0.5027 0.107 Uiso 1 1 calc R
H30B H -0.0081 0.8210 0.4229 0.107 Uiso 1 1 calc R
C32 C -0.0589(5) 0.6965(9) 0.4818(5) 0.109(3) Uiso 1 1 d .
H32A H -0.0423 0.6154 0.4629 0.164 Uiso 1 1 calc R
H32B H -0.1095 0.7170 0.4533 0.164 Uiso 1 1 calc R
H32C H -0.0576 0.6840 0.5335 0.164 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 105.08(15) . .
N2 Mo1 P2 97.72(12) . .
N1 Mo1 P2 98.96(11) . .
N2 Mo1 P1 91.28(12) . .
N1 Mo1 P1 157.81(10) . .
P2 Mo1 P1 93.45(4) . .
N2 Mo1 Cl1 165.35(12) . .
N1 Mo1 Cl1 86.70(10) . .
P2 Mo1 Cl1 88.83(4) . .
P1 Mo1 Cl1 75.18(4) . .
N2 Mo1 Si1 102.01(12) . .
N1 Mo1 Si1 38.15(11) . .
P2 Mo1 Si1 136.19(4) . .
P1 Mo1 Si1 124.46(5) . .
Cl1 Mo1 Si1 81.73(4) . .
N2 Mo1 H 92.8(10) . .
N1 Mo1 H 72.0(10) . .
P2 Mo1 H 167.7(10) . .
P1 Mo1 H 92.7(10) . .
Cl1 Mo1 H 82.5(10) . .
Si1 Mo1 H 33.9(10) . .
N1 Si1 C9 123.7(2) . .
N1 Si1 Cl2 116.50(15) . .
C9 Si1 Cl2 105.30(17) . .
N1 Si1 Mo1 54.20(13) . .
C9 Si1 Mo1 129.79(16) . .
Cl2 Si1 Mo1 119.65(7) . .
N1 Si1 H 99.6(13) . .
C9 Si1 H 109.1(13) . .
Cl2 Si1 H 99.7(13) . .
Mo1 Si1 H 45.4(13) . .
C19 P1 C18 103.1(2) . .
C19 P1 C20 100.3(2) . .
C18 P1 C20 100.8(2) . .
C19 P1 Mo1 112.35(15) . .
C18 P1 Mo1 116.47(16) . .
C20 P1 Mo1 121.17(16) . .
C23 P2 C21 101.6(3) . .
C23 P2 C22 100.9(3) . .
C21 P2 C22 102.8(3) . .
C23 P2 Mo1 115.89(18) . .
C21 P2 Mo1 117.25(18) . .
C22 P2 Mo1 116.00(18) . .
C1 N1 Si1 136.2(3) . .
C1 N1 Mo1 136.1(3) . .
Si1 N1 Mo1 87.65(16) . .
C10 N2 Mo1 170.3(3) . .
C6 C1 C2 119.5(5) . .
C6 C1 N1 120.3(4) . .
C2 C1 N1 120.2(5) . .
C3 C2 C1 118.4(5) . .
C3 C2 C7 121.4(5) . .
C1 C2 C7 120.2(5) . .
C4 C3 C2 121.3(6) . .
C4 C3 H3A 119.3 . .
C2 C3 H3A 119.3 . .
C3 C4 C5 120.2(6) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
C4 C5 C6 121.0(6) . .
C4 C5 H5A 119.5 . .
C6 C5 H5A 119.5 . .
C5 C6 C1 119.5(5) . .
C5 C6 C8 119.1(5) . .
C1 C6 C8 121.4(4) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si1 C9 H9A 109.5 . .
Si1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C15 120.6(4) . .
N2 C10 C11 119.1(4) . .
C15 C10 C11 120.2(4) . .
C12 C11 C10 118.0(5) . .
C12 C11 C16 120.0(5) . .
C10 C11 C16 122.0(4) . .
C13 C12 C11 122.4(5) . .
C13 C12 H12A 118.8 . .
C11 C12 H12A 118.8 . .
C12 C13 C14 119.7(5) . .
C12 C13 H13A 120.2 . .
C14 C13 H13A 120.2 . .
C13 C14 C15 120.8(6) . .
C13 C14 H14A 119.6 . .
C15 C14 H14A 119.6 . .
C14 C15 C10 118.9(5) . .
C14 C15 C17 119.4(5) . .
C10 C15 C17 121.7(4) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
P1 C18 H18A 109.5 . .
P1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
P1 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 . .
P2 C21 H21A 109.5 . .
P2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
P2 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 . .
C30 C31 C31 116.2(8) . 3_576
C30 C31 H31A 108.2 . .
C31 C31 H31A 108.2 3_576 .
C30 C31 H31B 108.2 . .
C31 C31 H31B 108.2 3_576 .
H31A C31 H31B 107.4 . .
C31 C30 C32 115.5(7) . .
C31 C30 H30A 108.4 . .
C32 C30 H30A 108.4 . .
C31 C30 H30B 108.4 . .
C32 C30 H30B 108.4 . .
H30A C30 H30B 107.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N2 1.752(3) .
Mo1 N1 2.157(4) .
Mo1 P2 2.4743(15) .
Mo1 P1 2.4938(12) .
Mo1 Cl1 2.5376(12) .
Mo1 Si1 2.6571(13) .
Mo1 H 1.93(3) .
Si1 N1 1.643(4) .
Si1 C9 1.839(5) .
Si1 Cl2 2.0809(18) .
Si1 H 1.51(3) .
P1 C19 1.822(5) .
P1 C18 1.823(4) .
P1 C20 1.826(4) .
P2 C23 1.813(5) .
P2 C21 1.818(5) .
P2 C22 1.821(5) .
N1 C1 1.417(6) .
N2 C10 1.400(5) .
C1 C6 1.402(7) .
C1 C2 1.409(7) .
C2 C3 1.403(8) .
C2 C7 1.505(8) .
C3 C4 1.361(9) .
C3 H3A 0.9300 .
C4 C5 1.369(9) .
C4 H4A 0.9300 .
C5 C6 1.385(7) .
C5 H5A 0.9300 .
C6 C8 1.501(7) .
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 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C15 1.410(7) .
C10 C11 1.411(7) .
C11 C12 1.382(7) .
C11 C16 1.506(7) .
C12 C13 1.365(8) .
C12 H12A 0.9300 .
C13 C14 1.385(9) .
C13 H13A 0.9300 .
C14 C15 1.386(7) .
C14 H14A 0.9300 .
C15 C17 1.505(8) .
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 .
C31 C30 1.473(9) .
C31 C31 1.495(13) 3_576
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C30 C32 1.510(10) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
