Supplemenatry Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2001

data_tebr
_database_code_CSD                  171629

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Ahlgren, Markku J.'
'Kunnari, Sari'
'Laitinen, Risto'
'Oilunkaniemi, Raija'

_publ_contact_author_name     	'Prof Risto Laitinen'  
_publ_contact_author_address 
;
Department of Chemistry
University of Oulu
P.O. Box 3000
Oulu
90014
FINLAND
;

_publ_contact_author_email       'RISTO.LAITINEN@OULU.FI'

_publ_section_title		
;
An Unexpected Tetrahydrofuran Ring Opening: Synthesis and Structural
Characterization of Novel Zwitterionic Ph3POCH2CH2CH2CH2TeBr4
;

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C23 H25 Br4 Cl2 O P Te'
_chemical_formula_weight          866.54

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'
'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'
'Cl'  'Cl'   0.1484   0.1585
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Br'  'Br'  -0.2901   2.4595
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Te'  'Te'  -0.5308   1.6751
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    'P2(1)/n'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                    9.4844(3)
_cell_length_b                    13.9433(4)
_cell_length_c                    21.7799(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  94.2167(13)
_cell_angle_gamma                 90.00
_cell_volume                      2872.46(15)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        block
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.15
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.004
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1648
_exptl_absorpt_coefficient_mu     6.857
_exptl_absorpt_correction_type    Psi-scan
_exptl_absorpt_correction_T_min   0.4261
_exptl_absorpt_correction_T_max   0.6454
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Nonius Kappaccd'
_diffrn_measurement_method        phi-rotation
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             36143
_diffrn_reflns_av_R_equivalents   0.1015
_diffrn_reflns_av_sigmaI/netI     0.0556
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          2.38
_diffrn_reflns_theta_max          26.00
_reflns_number_total              5439
_reflns_number_gt                 4509
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+13.2090P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     noref
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        0.00005(10)
_refine_ls_number_reflns          5439
_refine_ls_number_parameters      289
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0785
_refine_ls_R_factor_gt            0.0589
_refine_ls_wR_factor_ref          0.0984
_refine_ls_wR_factor_gt           0.0939
_refine_ls_goodness_of_fit_ref    1.276
_refine_ls_restrained_S_all       1.276
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te -0.54595(5) 0.71158(3) 0.58864(2) 0.02120(12) Uani 1 1 d . . .
Br1 Br -0.69838(8) 0.63290(6) 0.49214(3) 0.03070(19) Uani 1 1 d . . .
Br2 Br -0.60510(8) 0.55298(6) 0.65154(3) 0.0324(2) Uani 1 1 d . . .
Br3 Br -0.39408(7) 0.77393(5) 0.68926(3) 0.02675(18) Uani 1 1 d . . .
Br4 Br -0.47766(8) 0.86444(5) 0.52129(3) 0.02879(18) Uani 1 1 d . . .
Cl1 Cl -0.3139(3) 1.0273(2) 0.34447(11) 0.0593(7) Uani 1 1 d . . .
Cl2 Cl -0.1148(3) 1.1423(2) 0.42175(12) 0.0654(7) Uani 1 1 d . . .
P1 P -0.07039(18) 0.72132(14) 0.37444(8) 0.0212(4) Uani 1 1 d . . .
O1 O -0.0789(5) 0.7068(3) 0.4461(2) 0.0229(10) Uani 1 1 d . . .
C1 C -0.1150(8) 0.6126(5) 0.4715(3) 0.0276(17) Uani 1 1 d . . .
H1A H -0.0474 0.5633 0.4593 0.033 Uiso 1 1 calc R . .
H1B H -0.2114 0.5933 0.4557 0.033 Uiso 1 1 calc R . .
C2 C -0.1076(7) 0.6223(5) 0.5407(3) 0.0263(16) Uani 1 1 d . . .
H2A H -0.0138 0.6487 0.5547 0.032 Uiso 1 1 calc R . .
H2B H -0.1145 0.5575 0.5588 0.032 Uiso 1 1 calc R . .
C3 C -0.2209(7) 0.6855(5) 0.5657(3) 0.0232(16) Uani 1 1 d . . .
H3A H -0.1997 0.6955 0.6104 0.028 Uiso 1 1 calc R . .
H3B H -0.2215 0.7489 0.5452 0.028 Uiso 1 1 calc R . .
C4 C -0.3650(7) 0.6383(5) 0.5543(3) 0.0247(16) Uani 1 1 d . . .
H4A H -0.3594 0.5735 0.5728 0.030 Uiso 1 1 calc R . .
H4B H -0.3837 0.6299 0.5093 0.030 Uiso 1 1 calc R . .
C5 C -0.2062(11) 1.0326(7) 0.4132(4) 0.062(3) Uani 1 1 d . . .
H5A H -0.1370 0.9794 0.4140 0.074 Uiso 1 1 calc R . .
H5B H -0.2654 1.0238 0.4484 0.074 Uiso 1 1 calc R . .
C11 C -0.2450(7) 0.7291(5) 0.3392(3) 0.0205(15) Uani 1 1 d . . .
C12 C -0.3533(7) 0.7576(5) 0.3752(3) 0.0269(17) Uani 1 1 d . . .
H12 H -0.3334 0.7720 0.4176 0.032 Uiso 1 1 calc R . .
C13 C -0.4903(8) 0.7648(6) 0.3486(4) 0.0356(19) Uani 1 1 d . . .
H13 H -0.5644 0.7838 0.3730 0.043 Uiso 1 1 calc R . .
C14 C -0.5199(7) 0.7447(6) 0.2874(4) 0.0343(19) Uani 1 1 d . . .
H14 H -0.6143 0.7495 0.2697 0.041 Uiso 1 1 calc R . .
C15 C -0.4118(8) 0.7174(6) 0.2509(3) 0.0315(17) Uani 1 1 d . . .
H15 H -0.4322 0.7043 0.2084 0.038 Uiso 1 1 calc R . .
C16 C -0.2765(7) 0.7095(5) 0.2765(3) 0.0279(16) Uani 1 1 d . . .
H16 H -0.2031 0.6905 0.2517 0.033 Uiso 1 1 calc R . .
C21 C 0.0230(7) 0.8313(5) 0.3687(3) 0.0230(15) Uani 1 1 d . . .
C22 C -0.0080(8) 0.8911(5) 0.3177(3) 0.0287(17) Uani 1 1 d . . .
H22 H -0.0810 0.8745 0.2874 0.034 Uiso 1 1 calc R . .
C23 C 0.0688(8) 0.9744(6) 0.3122(3) 0.0305(17) Uani 1 1 d . . .
H23 H 0.0474 1.0158 0.2781 0.037 Uiso 1 1 calc R . .
C24 C 0.1766(8) 0.9980(6) 0.3558(4) 0.0355(19) Uani 1 1 d . . .
H24 H 0.2280 1.0558 0.3515 0.043 Uiso 1 1 calc R . .
C25 C 0.2106(8) 0.9384(6) 0.4055(4) 0.0329(18) Uani 1 1 d . . .
H25 H 0.2865 0.9544 0.4346 0.039 Uiso 1 1 calc R . .
C26 C 0.1321(7) 0.8542(5) 0.4128(3) 0.0259(16) Uani 1 1 d . . .
H26 H 0.1530 0.8135 0.4473 0.031 Uiso 1 1 calc R . .
C31 C 0.0209(7) 0.6238(5) 0.3419(3) 0.0192(14) Uani 1 1 d . . .
C32 C 0.1689(7) 0.6293(5) 0.3414(3) 0.0223(15) Uani 1 1 d . . .
H32 H 0.2185 0.6850 0.3559 0.027 Uiso 1 1 calc R . .
C33 C 0.2408(8) 0.5514(6) 0.3191(3) 0.0303(18) Uani 1 1 d . . .
H33 H 0.3409 0.5537 0.3190 0.036 Uiso 1 1 calc R . .
C34 C 0.1701(8) 0.4715(6) 0.2974(3) 0.0334(18) Uani 1 1 d . . .
H34 H 0.2210 0.4194 0.2817 0.040 Uiso 1 1 calc R . .
C35 C 0.0242(8) 0.4662(6) 0.2983(4) 0.0364(19) Uani 1 1 d . . .
H35 H -0.0247 0.4100 0.2842 0.044 Uiso 1 1 calc R . .
C36 C -0.0498(8) 0.5435(6) 0.3200(3) 0.0316(18) Uani 1 1 d . . .
H36 H -0.1499 0.5408 0.3197 0.038 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1 0.0162(2) 0.0288(3) 0.0191(2) -0.00027(19) 0.00508(16) 0.00086(19)
Br1 0.0270(4) 0.0370(5) 0.0272(4) -0.0028(3) -0.0037(3) 0.0002(3)
Br2 0.0240(4) 0.0416(5) 0.0322(4) 0.0100(3) 0.0059(3) -0.0064(3)
Br3 0.0249(4) 0.0348(4) 0.0209(3) -0.0042(3) 0.0040(3) -0.0009(3)
Br4 0.0289(4) 0.0296(4) 0.0286(4) 0.0036(3) 0.0075(3) 0.0021(3)
Cl1 0.0518(15) 0.0676(17) 0.0593(15) 0.0099(13) 0.0096(12) 0.0153(12)
Cl2 0.0670(17) 0.0761(19) 0.0554(15) -0.0119(14) 0.0208(13) 0.0140(14)
P1 0.0173(9) 0.0268(10) 0.0202(8) -0.0003(8) 0.0071(7) -0.0003(7)
O1 0.024(3) 0.027(3) 0.018(2) 0.004(2) 0.0080(19) 0.002(2)
C1 0.027(4) 0.031(4) 0.027(4) 0.005(3) 0.014(3) 0.004(3)
C2 0.027(4) 0.028(4) 0.025(4) 0.007(3) 0.009(3) 0.009(3)
C3 0.018(4) 0.036(4) 0.016(3) -0.001(3) 0.005(3) 0.004(3)
C4 0.018(4) 0.031(4) 0.027(4) 0.001(3) 0.012(3) 0.004(3)
C5 0.078(7) 0.058(7) 0.053(6) 0.008(5) 0.031(5) 0.033(6)
C11 0.014(3) 0.020(4) 0.029(4) 0.006(3) 0.007(3) 0.002(3)
C12 0.023(4) 0.031(4) 0.027(4) 0.001(3) 0.003(3) 0.001(3)
C13 0.020(4) 0.040(5) 0.048(5) 0.003(4) 0.011(4) 0.001(3)
C14 0.008(4) 0.041(5) 0.053(5) 0.012(4) -0.008(3) -0.003(3)
C15 0.029(4) 0.036(5) 0.029(4) 0.004(4) 0.001(3) 0.000(3)
C16 0.028(4) 0.032(4) 0.024(4) -0.001(3) 0.003(3) 0.003(3)
C21 0.021(4) 0.030(4) 0.020(3) 0.001(3) 0.012(3) 0.003(3)
C22 0.026(4) 0.035(5) 0.027(4) 0.000(3) 0.007(3) 0.003(3)
C23 0.040(5) 0.027(4) 0.025(4) 0.002(3) 0.013(3) -0.003(3)
C24 0.036(5) 0.032(5) 0.040(5) 0.001(4) 0.015(4) -0.007(4)
C25 0.026(4) 0.036(5) 0.036(4) -0.003(4) -0.001(3) -0.006(3)
C26 0.027(4) 0.029(4) 0.021(4) 0.001(3) 0.001(3) 0.001(3)
C31 0.020(4) 0.019(4) 0.019(3) -0.002(3) 0.007(3) 0.002(3)
C32 0.022(4) 0.027(4) 0.019(3) -0.003(3) 0.004(3) 0.002(3)
C33 0.026(4) 0.041(5) 0.025(4) 0.003(3) 0.011(3) 0.007(3)
C34 0.037(5) 0.034(5) 0.031(4) -0.002(4) 0.014(3) 0.009(4)
C35 0.043(5) 0.029(5) 0.039(5) 0.000(4) 0.014(4) -0.002(4)
C36 0.024(4) 0.034(5) 0.037(4) -0.001(4) 0.009(3) -0.004(3)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C4 2.177(6) . ?
Te1 Br3 2.6776(8) . ?
Te1 Br2 2.6823(9) . ?
Te1 Br4 2.6933(9) . ?
Te1 Br1 2.6952(9) . ?
Cl1 C5 1.751(11) . ?
Cl2 C5 1.762(12) . ?
P1 O1 1.581(4) . ?
P1 C11 1.777(7) . ?
P1 C21 1.780(7) . ?
P1 C31 1.786(7) . ?
O1 C1 1.475(8) . ?
C1 C2 1.509(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.521(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C11 C12 1.395(9) . ?
C11 C16 1.403(9) . ?
C12 C13 1.387(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.366(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.397(10) . ?
C21 C22 1.402(10) . ?
C22 C23 1.381(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.373(10) . ?
C31 C32 1.407(9) . ?
C32 C33 1.389(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.367(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

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
_geom_angle_publ_flag
C4 Te1 Br3 92.50(19) . . ?
C4 Te1 Br2 89.36(19) . . ?
Br3 Te1 Br2 88.27(3) . . ?
C4 Te1 Br4 87.51(19) . . ?
Br3 Te1 Br4 93.00(3) . . ?
Br2 Te1 Br4 176.67(3) . . ?
C4 Te1 Br1 86.11(19) . . ?
Br3 Te1 Br1 174.79(3) . . ?
Br2 Te1 Br1 86.70(3) . . ?
Br4 Te1 Br1 91.95(3) . . ?
O1 P1 C11 108.7(3) . . ?
O1 P1 C21 104.0(3) . . ?
C11 P1 C21 111.7(3) . . ?
O1 P1 C31 110.8(3) . . ?
C11 P1 C31 109.8(3) . . ?
C21 P1 C31 111.7(3) . . ?
C1 O1 P1 120.9(4) . . ?
O1 C1 C2 107.4(6) . . ?
O1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 C3 115.3(6) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 109.9(6) . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C3 C4 Te1 117.6(5) . . ?
C3 C4 H4A 107.9 . . ?
Te1 C4 H4A 107.9 . . ?
C3 C4 H4B 107.9 . . ?
Te1 C4 H4B 107.9 . . ?
H4A C4 H4B 107.2 . . ?
Cl1 C5 Cl2 112.2(5) . . ?
Cl1 C5 H5A 109.2 . . ?
Cl2 C5 H5A 109.2 . . ?
Cl1 C5 H5B 109.2 . . ?
Cl2 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C12 C11 C16 119.3(6) . . ?
C12 C11 P1 118.5(5) . . ?
C16 C11 P1 122.2(5) . . ?
C13 C12 C11 119.5(7) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.7(7) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.2(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.8(7) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 120.5(7) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C26 C21 C22 120.7(7) . . ?
C26 C21 P1 119.8(5) . . ?
C22 C21 P1 119.4(6) . . ?
C23 C22 C21 119.2(7) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120.5(7) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 120.8(7) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 119.7(7) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 119.0(7) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C36 C31 C32 120.3(6) . . ?
C36 C31 P1 121.3(5) . . ?
C32 C31 P1 118.3(5) . . ?
C33 C32 C31 118.4(7) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C34 C33 C32 121.2(7) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 120.2(7) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 119.6(8) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.4(7) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?

_diffrn_measured_fraction_theta_max    0.965
_diffrn_reflns_theta_full              26.00
_diffrn_measured_fraction_theta_full   0.965
_refine_diff_density_max    1.134
_refine_diff_density_min   -0.913
_refine_diff_density_rms    0.158