#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:06:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178680 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/91/4079169.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_4079169
loop_
_publ_author_name
'Fontaine, Philip P.'
'Klosin, Jerzy'
'McDougal, Nolan T.'
_publ_section_title
;
 Hafnium Amidoquinoline Complexes: Highly Active Olefin Polymerization
 Catalysts with Ultrahigh Molecular Weight Capacity
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6244
_journal_paper_doi               10.1021/om3005417
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C44 H42 Hf N2'
_chemical_formula_weight         777.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.7450(10)
_cell_angle_beta                 90.4820(10)
_cell_angle_gamma                101.7130(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6885(3)
_cell_length_b                   11.3828(3)
_cell_length_c                   15.1933(4)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.48
_cell_volume                     1728.83(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53253
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.051
_exptl_absorpt_correction_T_max  0.7302
_exptl_absorpt_correction_T_min  0.5534
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0140
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0171P)²+1.0219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0349
_reflns_number_gt                7612
_reflns_number_total             7904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3005417_si_001.cif
_cod_data_source_block           6b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Hf1 Hf 0.947837(6) 0.760867(6) 0.736019(4) 0.01572(2) Uani 1 1 d .
N1 N 0.90230(12) 0.56206(12) 0.69177(9) 0.0163(2) Uani 1 1 d .
N2 N 1.13817(12) 0.68918(12) 0.73672(9) 0.0174(3) Uani 1 1 d .
C1 C 0.99429(14) 0.49165(15) 0.69166(10) 0.0172(3) Uani 1 1 d .
C2 C 0.97507(15) 0.36211(15) 0.66617(11) 0.0210(3) Uani 1 1 d .
H2 H 0.8916 0.3124 0.6455 0.025 Uiso 1 1 calc R
C3 C 1.07779(17) 0.30274(16) 0.67041(12) 0.0241(3) Uani 1 1 d .
H3 H 1.0617 0.2136 0.6527 0.029 Uiso 1 1 calc R
C4 C 1.19989(16) 0.37001(16) 0.69928(12) 0.0241(3) Uani 1 1 d .
H4 H 1.2670 0.3281 0.7035 0.029 Uiso 1 1 calc R
C5 C 1.22500(15) 0.50289(15) 0.72275(11) 0.0201(3) Uani 1 1 d .
C6 C 1.12204(15) 0.56203(15) 0.71852(10) 0.0173(3) Uani 1 1 d .
C7 C 1.34872(16) 0.58142(16) 0.74648(11) 0.0231(3) Uani 1 1 d .
H7 H 1.4208 0.5461 0.7515 0.028 Uiso 1 1 calc R
C8 C 1.36432(15) 0.70816(16) 0.76216(11) 0.0229(3) Uani 1 1 d .
H8 H 1.4473 0.7611 0.7766 0.027 Uiso 1 1 calc R
C9 C 1.25654(15) 0.75928(15) 0.75674(11) 0.0202(3) Uani 1 1 d .
H9 H 1.2685 0.8475 0.7678 0.024 Uiso 1 1 calc R
C10 C 0.77386(14) 0.48876(14) 0.66549(11) 0.0174(3) Uani 1 1 d .
C11 C 0.70143(15) 0.44529(15) 0.73102(11) 0.0209(3) Uani 1 1 d .
C12 C 0.57828(17) 0.37359(16) 0.70386(13) 0.0284(4) Uani 1 1 d .
H12 H 0.5287 0.3427 0.7473 0.034 Uiso 1 1 calc R
C13 C 0.52672(17) 0.34641(18) 0.61478(14) 0.0350(4) Uani 1 1 d .
H13 H 0.4422 0.2975 0.5974 0.042 Uiso 1 1 calc R
C14 C 0.59798(17) 0.39026(18) 0.55118(13) 0.0316(4) Uani 1 1 d .
H14 H 0.5617 0.3721 0.4902 0.038 Uiso 1 1 calc R
C15 C 0.72322(15) 0.46115(16) 0.57526(11) 0.0223(3) Uani 1 1 d .
C16 C 1.03472(16) 0.87617(15) 0.87795(11) 0.0222(3) Uani 1 1 d .
H16A H 1.1267 0.9103 0.8740 0.027 Uiso 1 1 calc R
H16B H 0.9927 0.9482 0.9002 0.027 Uiso 1 1 calc R
C17 C 1.02221(16) 0.80364(15) 0.94642(11) 0.0214(3) Uani 1 1 d .
C18 C 1.10982(17) 0.73125(17) 0.95644(12) 0.0254(3) Uani 1 1 d .
H18 H 1.1800 0.7279 0.9185 0.030 Uiso 1 1 calc R
C19 C 1.09686(19) 0.66427(19) 1.02021(13) 0.0320(4) Uani 1 1 d .
H19 H 1.1571 0.6149 1.0247 0.038 Uiso 1 1 calc R
C20 C 0.99646(19) 0.66888(18) 1.07757(12) 0.0315(4) Uani 1 1 d .
H20 H 0.9880 0.6237 1.1217 0.038 Uiso 1 1 calc R
C21 C 0.90926(18) 0.73999(17) 1.06948(12) 0.0292(4) Uani 1 1 d .
H21 H 0.8407 0.7445 1.1089 0.035 Uiso 1 1 calc R
C22 C 0.92048(17) 0.80514(16) 1.00442(12) 0.0253(3) Uani 1 1 d .
H22 H 0.8580 0.8518 0.9990 0.030 Uiso 1 1 calc R
C23 C 0.74553(16) 0.76692(16) 0.78181(13) 0.0259(4) Uani 1 1 d .
H23A H 0.6827 0.6864 0.7567 0.031 Uiso 1 1 calc R
H23B H 0.7417 0.8009 0.8493 0.031 Uiso 1 1 calc R
C24 C 0.74111(15) 0.85880(16) 0.73114(12) 0.0226(3) Uani 1 1 d .
C25 C 0.69760(16) 0.81985(17) 0.63751(13) 0.0287(4) Uani 1 1 d .
H25 H 0.6597 0.7339 0.6087 0.034 Uiso 1 1 calc R
C26 C 0.70881(17) 0.90402(19) 0.58640(13) 0.0327(4) Uani 1 1 d .
H26 H 0.6784 0.8752 0.5233 0.039 Uiso 1 1 calc R
C27 C 0.76405(18) 1.03014(19) 0.62661(13) 0.0321(4) Uani 1 1 d .
H27 H 0.7718 1.0876 0.5914 0.039 Uiso 1 1 calc R
C28 C 0.80767(17) 1.07114(17) 0.71857(13) 0.0286(4) Uani 1 1 d .
H28 H 0.8447 1.1575 0.7467 0.034 Uiso 1 1 calc R
C29 C 0.79785(16) 0.98739(16) 0.76997(12) 0.0239(3) Uani 1 1 d .
H29 H 0.8300 1.0171 0.8327 0.029 Uiso 1 1 calc R
C30 C 1.01195(15) 0.84390(16) 0.62028(12) 0.0230(3) Uani 1 1 d .
H30A H 1.0003 0.7754 0.5614 0.028 Uiso 1 1 calc R
H30B H 0.9570 0.9022 0.6150 0.028 Uiso 1 1 calc R
C31 C 1.14838(15) 0.91269(15) 0.63538(11) 0.0192(3) Uani 1 1 d .
C32 C 1.24435(16) 0.86418(16) 0.58398(11) 0.0224(3) Uani 1 1 d .
H32 H 1.2215 0.7872 0.5359 0.027 Uiso 1 1 calc R
C33 C 1.37214(17) 0.92613(18) 0.60169(13) 0.0277(4) Uani 1 1 d .
H33 H 1.4352 0.8913 0.5656 0.033 Uiso 1 1 calc R
C34 C 1.40833(17) 1.03835(17) 0.67151(13) 0.0285(4) Uani 1 1 d .
H34 H 1.4958 1.0803 0.6841 0.034 Uiso 1 1 calc R
C35 C 1.31472(17) 1.08846(16) 0.72271(13) 0.0268(4) Uani 1 1 d .
H35 H 1.3384 1.1657 0.7705 0.032 Uiso 1 1 calc R
C36 C 1.18653(16) 1.02699(15) 0.70502(12) 0.0223(3) Uani 1 1 d .
H36 H 1.1238 1.0631 0.7408 0.027 Uiso 1 1 calc R
C37 C 0.75542(18) 0.47720(19) 0.82869(12) 0.0299(4) Uani 1 1 d .
H37A H 0.6920 0.4395 0.8644 0.045 Uiso 1 1 calc R
H37B H 0.7763 0.5686 0.8560 0.045 Uiso 1 1 calc R
H37C H 0.8332 0.4443 0.8294 0.045 Uiso 1 1 calc R
C38 C 0.80132(18) 0.50252(19) 0.50350(12) 0.0311(4) Uani 1 1 d .
H38A H 0.8122 0.5935 0.5160 0.047 Uiso 1 1 calc R
H38B H 0.7572 0.4597 0.4424 0.047 Uiso 1 1 calc R
H38C H 0.8855 0.4813 0.5053 0.047 Uiso 1 1 calc R
C39 C 0.41908(19) 1.03214(18) -0.05598(14) 0.0331(4) Uani 1 1 d .
H39 H 0.3632 1.0541 -0.0945 0.040 Uiso 1 1 calc R
C40 C 0.37150(19) 0.98798(19) 0.01564(14) 0.0336(4) Uani 1 1 d .
H40 H 0.2831 0.9799 0.0263 0.040 Uiso 1 1 calc R
C41 C 0.4526(2) 0.9557(2) 0.07157(14) 0.0366(4) Uani 1 1 d .
H41 H 0.4201 0.9251 0.1207 0.044 Uiso 1 1 calc R
C42 C 0.5711(2) 0.6214(2) 0.03004(13) 0.0357(4) Uani 1 1 d .
H42 H 0.6204 0.7050 0.0508 0.043 Uiso 1 1 calc R
C43 C 0.6087(2) 0.5278(2) 0.05810(13) 0.0359(4) Uani 1 1 d .
H43 H 0.6836 0.5471 0.0982 0.043 Uiso 1 1 calc R
C44 C 0.53741(19) 0.40602(19) 0.02791(13) 0.0338(4) Uani 1 1 d .
H44 H 0.5632 0.3416 0.0471 0.041 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'
Hf Hf -0.5830 6.1852 '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
N1 Hf1 C16 123.63(5) .
N1 Hf1 C30 112.59(6) .
C16 Hf1 C30 115.40(6) .
N1 Hf1 C23 91.19(6) .
C16 Hf1 C23 91.41(6) .
C30 Hf1 C23 117.82(6) .
N1 Hf1 N2 71.61(5) .
C16 Hf1 N2 79.97(5) .
C30 Hf1 N2 90.64(5) .
C23 Hf1 N2 151.05(5) .
N1 Hf1 C24 112.26(5) .
C16 Hf1 C24 99.48(6) .
C30 Hf1 C24 85.37(6) .
C23 Hf1 C24 33.36(6) .
N2 Hf1 C24 175.29(5) .
C1 N1 C10 114.42(12) .
C1 N1 Hf1 122.01(10) .
C10 N1 Hf1 123.45(10) .
C9 N2 C6 118.32(14) .
C9 N2 Hf1 126.84(11) .
C6 N2 Hf1 114.77(10) .
C2 C1 N1 126.94(14) .
C2 C1 C6 117.48(14) .
N1 C1 C6 115.55(13) .
C1 C2 C3 120.89(15) .
C1 C2 H2 119.6 .
C3 C2 H2 119.6 .
C4 C3 C2 121.83(15) .
C4 C3 H3 119.1 .
C2 C3 H3 119.1 .
C3 C4 C5 119.24(15) .
C3 C4 H4 120.4 .
C5 C4 H4 120.4 .
C6 C5 C7 116.99(15) .
C6 C5 C4 118.78(15) .
C7 C5 C4 124.17(15) .
N2 C6 C5 122.70(14) .
N2 C6 C1 115.56(14) .
C5 C6 C1 121.70(14) .
C8 C7 C5 119.87(15) .
C8 C7 H7 120.1 .
C5 C7 H7 120.1 .
C7 C8 C9 119.40(15) .
C7 C8 H8 120.3 .
C9 C8 H8 120.3 .
N2 C9 C8 122.68(15) .
N2 C9 H9 118.7 .
C8 C9 H9 118.7 .
C15 C10 C11 120.82(14) .
C15 C10 N1 119.57(13) .
C11 C10 N1 119.61(14) .
C12 C11 C10 118.62(16) .
C12 C11 C37 120.69(15) .
C10 C11 C37 120.69(15) .
C13 C12 C11 121.07(16) .
C13 C12 H12 119.5 .
C11 C12 H12 119.5 .
C14 C13 C12 119.94(16) .
C14 C13 H13 120.0 .
C12 C13 H13 120.0 .
C13 C14 C15 120.84(17) .
C13 C14 H14 119.6 .
C15 C14 H14 119.6 .
C10 C15 C14 118.70(15) .
C10 C15 C38 121.42(14) .
C14 C15 C38 119.86(15) .
C17 C16 Hf1 113.46(10) .
C17 C16 H16A 108.9 .
Hf1 C16 H16A 108.9 .
C17 C16 H16B 108.9 .
Hf1 C16 H16B 108.9 .
H16A C16 H16B 107.7 .
C18 C17 C22 116.58(15) .
C18 C17 C16 122.44(15) .
C22 C17 C16 120.99(15) .
C19 C18 C17 121.79(17) .
C19 C18 H18 119.1 .
C17 C18 H18 119.1 .
C18 C19 C20 120.43(18) .
C18 C19 H19 119.8 .
C20 C19 H19 119.8 .
C21 C20 C19 118.96(17) .
C21 C20 H20 120.5 .
C19 C20 H20 120.5 .
C20 C21 C22 120.77(17) .
C20 C21 H21 119.6 .
C22 C21 H21 119.6 .
C21 C22 C17 121.46(17) .
C21 C22 H22 119.3 .
C17 C22 H22 119.3 .
C24 C23 Hf1 88.13(10) .
C24 C23 H23A 114.0 .
Hf1 C23 H23A 114.0 .
C24 C23 H23B 114.0 .
Hf1 C23 H23B 114.0 .
H23A C23 H23B 111.2 .
C25 C24 C29 116.70(16) .
C25 C24 C23 121.23(16) .
C29 C24 C23 121.40(16) .
C25 C24 Hf1 104.86(11) .
C29 C24 Hf1 99.44(10) .
C23 C24 Hf1 58.50(8) .
C26 C25 C24 121.47(17) .
C26 C25 H25 119.3 .
C24 C25 H25 119.3 .
C25 C26 C27 120.57(17) .
C25 C26 H26 119.7 .
C27 C26 H26 119.7 .
C28 C27 C26 119.24(17) .
C28 C27 H27 120.4 .
C26 C27 H27 120.4 .
C27 C28 C29 120.57(17) .
C27 C28 H28 119.7 .
C29 C28 H28 119.7 .
C28 C29 C24 121.44(16) .
C28 C29 H29 119.3 .
C24 C29 H29 119.3 .
C31 C30 Hf1 112.60(10) .
C31 C30 H30A 109.1 .
Hf1 C30 H30A 109.1 .
C31 C30 H30B 109.1 .
Hf1 C30 H30B 109.1 .
H30A C30 H30B 107.8 .
C32 C31 C36 117.20(15) .
C32 C31 C30 121.97(15) .
C36 C31 C30 120.77(15) .
C33 C32 C31 121.48(16) .
C33 C32 H32 119.3 .
C31 C32 H32 119.3 .
C34 C33 C32 120.54(17) .
C34 C33 H33 119.7 .
C32 C33 H33 119.7 .
C33 C34 C35 118.89(16) .
C33 C34 H34 120.6 .
C35 C34 H34 120.6 .
C34 C35 C36 120.79(17) .
C34 C35 H35 119.6 .
C36 C35 H35 119.6 .
C35 C36 C31 121.09(16) .
C35 C36 H36 119.5 .
C31 C36 H36 119.5 .
C11 C37 H37A 109.5 .
C11 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C11 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C15 C38 H38A 109.5 .
C15 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C15 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C41 C39 C40 120.25(19) 2_675
C41 C39 H39 119.9 2_675
C40 C39 H39 119.9 .
C41 C40 C39 119.93(19) .
C41 C40 H40 120.0 .
C39 C40 H40 120.0 .
C39 C41 C40 119.82(19) 2_675
C39 C41 H41 120.1 2_675
C40 C41 H41 120.1 .
C44 C42 C43 120.25(19) 2_665
C44 C42 H42 119.9 2_665
C43 C42 H42 119.9 .
C44 C43 C42 120.06(19) .
C44 C43 H43 120.0 .
C42 C43 H43 120.0 .
C42 C44 C43 119.69(19) 2_665
C42 C44 H44 120.2 2_665
C43 C44 H44 120.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hf1 N1 2.1168(13) .
Hf1 C16 2.2530(16) .
Hf1 C30 2.2738(16) .
Hf1 C23 2.2853(17) .
Hf1 N2 2.3416(13) .
Hf1 C24 2.6787(16) .
N1 C1 1.389(2) .
N1 C10 1.4401(19) .
N2 C9 1.332(2) .
N2 C6 1.367(2) .
C1 C2 1.383(2) .
C1 C6 1.425(2) .
C2 C3 1.411(2) .
C2 H2 0.9500 .
C3 C4 1.369(2) .
C3 H3 0.9500 .
C4 C5 1.418(2) .
C4 H4 0.9500 .
C5 C6 1.412(2) .
C5 C7 1.416(2) .
C7 C8 1.367(2) .
C7 H7 0.9500 .
C8 C9 1.404(2) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C15 1.393(2) .
C10 C11 1.406(2) .
C11 C12 1.389(2) .
C11 C37 1.502(2) .
C12 C13 1.381(3) .
C12 H12 0.9500 .
C13 C14 1.378(3) .
C13 H13 0.9500 .
C14 C15 1.400(2) .
C14 H14 0.9500 .
C15 C38 1.503(2) .
C16 C17 1.495(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.401(2) .
C17 C22 1.405(2) .
C18 C19 1.387(2) .
C18 H18 0.9500 .
C19 C20 1.388(3) .
C19 H19 0.9500 .
C20 C21 1.379(3) .
C20 H20 0.9500 .
C21 C22 1.389(3) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.474(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.407(3) .
C24 C29 1.412(2) .
C25 C26 1.385(3) .
C25 H25 0.9500 .
C26 C27 1.388(3) .
C26 H26 0.9500 .
C27 C28 1.383(3) .
C27 H27 0.9500 .
C28 C29 1.385(2) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.490(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.401(2) .
C31 C36 1.401(2) .
C32 C33 1.389(2) .
C32 H32 0.9500 .
C33 C34 1.385(3) .
C33 H33 0.9500 .
C34 C35 1.386(3) .
C34 H34 0.9500 .
C35 C36 1.391(2) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C41 1.380(3) 2_675
C39 C40 1.384(3) .
C39 H39 0.9500 .
C40 C41 1.380(3) .
C40 H40 0.9500 .
C41 C39 1.380(3) 2_675
C41 H41 0.9500 .
C42 C44 1.377(3) 2_665
C42 C43 1.383(3) .
C42 H42 0.9500 .
C43 C44 1.382(3) .
C43 H43 0.9500 .
C44 C42 1.377(3) 2_665
C44 H44 0.9500 .
