#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/59/2015989.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015989
loop_
_publ_author_name
'Sevinçek, Resul'
'Türkmen, Hayati'
'Aygün, Muhittin'
'Çetinkaya, Bekir'
'García-Granda, Santiago'
_publ_section_title
trans-[1,3-Bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichlorido(triphenylphosphine-κP)palladium(II)
_journal_coeditor_code           GD3106
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m277
_journal_page_last               m279
_journal_paper_doi               10.1107/S0108270107021622
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd Cl2 (C21 H26 N2) (C18 H15 P)]'
_chemical_formula_moiety         'C39 H41 Cl2 N2 P Pd'
_chemical_formula_sum            'C39 H41 Cl2 N2 P Pd'
_chemical_formula_weight         746.01
_chemical_name_systematic
;
trans-[1,3-Bis(2,4,6-trimethylphenyl)imidazolidin-2-
ylidene]dichlorido(triphenylphosphine-\kP)palladium(II)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.90(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.418(3)
_cell_length_b                   13.8020(17)
_cell_length_c                   14.982(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     3599.7(16)
_computing_cell_refinement       'CRYSDA (Beurskens et al.,  1999)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction
;
REFLEX (García-Granda et al., 1999; Lehman & Larsen, 1974;
Grant & Gabe, 1978)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7676
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0.87
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.7821
_exptl_absorpt_correction_T_min  0.7601
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Katayama, 1986)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.928
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0884P)²+4.1023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                5215
_reflns_number_total             7060
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3106.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015989
_cod_database_fobs_code          2015989
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Pd Pd1 0.74873(2) 0.56490(3) 0.31448(2) 0.03120(14) Uani d . 1
Cl Cl1 0.65122(8) 0.65212(10) 0.37476(9) 0.0470(3) Uani d . 1
Cl Cl2 0.85270(9) 0.48125(12) 0.26254(10) 0.0558(4) Uani d . 1
P P1 0.74802(8) 0.45245(9) 0.42941(8) 0.0356(3) Uani d . 1
N N1 0.8056(2) 0.7157(3) 0.1847(3) 0.0407(10) Uani d . 1
N N2 0.7018(3) 0.6434(4) 0.1367(3) 0.0474(12) Uani d . 1
C C1 0.7520(3) 0.6513(4) 0.2052(3) 0.0366(11) Uani d . 1
C C2 0.7919(4) 0.7570(5) 0.0946(4) 0.0551(16) Uani d . 1
H H2A 0.8350 0.7446 0.0568 0.066 Uiso calc R 1
H H2B 0.7830 0.8263 0.0975 0.066 Uiso calc R 1
C C3 0.7215(4) 0.7050(5) 0.0606(4) 0.0613(11) Uani d . 1
H H3A 0.6804 0.7501 0.0456 0.074 Uiso calc R 1
H H3B 0.7322 0.6663 0.0085 0.074 Uiso calc R 1
C C11 0.8646(3) 0.7544(4) 0.2441(4) 0.0422(12) Uani d . 1
C C12 0.8444(3) 0.8236(4) 0.3071(4) 0.0469(13) Uani d . 1
C C13 0.9026(4) 0.8602(5) 0.3647(4) 0.0544(15) Uani d . 1
H H13 0.8900 0.9039 0.4091 0.065 Uiso calc R 1
C C14 0.9781(4) 0.8326(5) 0.3566(4) 0.0556(16) Uani d . 1
C C15 0.9965(4) 0.7701(5) 0.2900(5) 0.0615(18) Uani d . 1
H H15 1.0479 0.7549 0.2828 0.074 Uiso calc R 1
C C16 0.9412(3) 0.7279(4) 0.2322(4) 0.0474(13) Uani d . 1
C C17 0.7639(4) 0.8592(5) 0.3127(5) 0.0643(18) Uani d . 1
H H17A 0.7479 0.8879 0.2568 0.096 Uiso calc R 1
H H17B 0.7614 0.9068 0.3593 0.096 Uiso calc R 1
H H17C 0.7307 0.8059 0.3258 0.096 Uiso calc R 1
C C18 1.0408(5) 0.8732(7) 0.4192(5) 0.082(2) Uani d . 1
H H18A 1.0892 0.8711 0.3902 0.123 Uiso calc R 1
H H18B 1.0441 0.8351 0.4727 0.123 Uiso calc R 1
H H18C 1.0289 0.9391 0.4339 0.123 Uiso calc R 1
C C19 0.9639(4) 0.6604(6) 0.1599(5) 0.0663(18) Uani d . 1
H H19A 0.9978 0.6932 0.1206 0.099 Uiso calc R 1
H H19B 0.9189 0.6393 0.1267 0.099 Uiso calc R 1
H H19C 0.9898 0.6052 0.1858 0.099 Uiso calc R 1
C C21 0.6355(3) 0.5811(4) 0.1327(3) 0.0438(13) Uani d . 1
C C22 0.6434(4) 0.4855(5) 0.1051(4) 0.0544(15) Uani d . 1
C C23 0.5771(4) 0.4291(5) 0.1005(4) 0.0623(18) Uani d . 1
H H23 0.5812 0.3642 0.0845 0.075 Uiso calc R 1
C C24 0.5061(4) 0.4653(6) 0.1185(4) 0.0622(19) Uani d . 1
C C25 0.5006(4) 0.5608(6) 0.1424(4) 0.0619(18) Uani d . 1
H H25 0.4525 0.5863 0.1539 0.074 Uiso calc R 1
C C26 0.5643(4) 0.6209(5) 0.1500(4) 0.0507(14) Uani d . 1
C C27 0.7193(5) 0.4447(6) 0.0785(5) 0.077(2) Uani d . 1
H H27A 0.7188 0.3755 0.0854 0.116 Uiso calc R 1
H H27B 0.7596 0.4718 0.1159 0.116 Uiso calc R 1
H H27C 0.7279 0.4606 0.0173 0.116 Uiso calc R 1
C C28 0.4352(5) 0.4013(7) 0.1099(5) 0.097(3) Uani d . 1
H H28A 0.3912 0.4366 0.1290 0.145 Uiso calc R 1
H H28B 0.4425 0.3448 0.1465 0.145 Uiso calc R 1
H H28C 0.4273 0.3821 0.0487 0.145 Uiso calc R 1
C C29 0.5551(5) 0.7269(5) 0.1745(5) 0.074(2) Uani d . 1
H H29A 0.5531 0.7654 0.1211 0.111 Uiso calc R 1
H H29B 0.5980 0.7470 0.2119 0.111 Uiso calc R 1
H H29C 0.5085 0.7353 0.2059 0.111 Uiso calc R 1
C C31 0.8278(3) 0.4733(4) 0.5080(3) 0.0415(12) Uani d . 1
C C32 0.8333(4) 0.4261(6) 0.5906(4) 0.0690(19) Uani d . 1
H H32 0.7984 0.3776 0.6039 0.083 Uiso calc R 1
C C33 0.8911(5) 0.4514(7) 0.6532(5) 0.085(3) Uani d . 1
H H33 0.8940 0.4206 0.7084 0.102 Uiso calc R 1
C C34 0.9436(4) 0.5217(7) 0.6334(5) 0.081(3) Uani d . 1
H H34 0.9820 0.5386 0.6751 0.097 Uiso calc R 1
C C35 0.9393(4) 0.5665(6) 0.5524(5) 0.071(2) Uani d . 1
H H35 0.9751 0.6139 0.5391 0.085 Uiso calc R 1
C C36 0.8818(3) 0.5422(5) 0.4891(4) 0.0519(15) Uani d . 1
H H36 0.8800 0.5730 0.4338 0.062 Uiso calc R 1
C C41 0.7532(3) 0.3307(4) 0.3822(4) 0.0463(13) Uani d . 1
C C42 0.7051(4) 0.3110(5) 0.3094(4) 0.0618(16) Uani d . 1
H H42 0.6740 0.3599 0.2853 0.074 Uiso calc R 1
C C43 0.7026(6) 0.2190(6) 0.2718(5) 0.084(2) Uani d . 1
H H43 0.6691 0.2056 0.2237 0.101 Uiso calc R 1
C C44 0.7493(6) 0.1490(6) 0.3059(6) 0.091(3) Uani d . 1
H H44 0.7476 0.0871 0.2812 0.110 Uiso calc R 1
C C45 0.7995(5) 0.1683(5) 0.3768(6) 0.079(2) Uani d . 1
H H45 0.8325 0.1201 0.3982 0.095 Uiso calc R 1
C C46 0.8011(4) 0.2587(5) 0.4162(5) 0.0587(16) Uani d . 1
H H46 0.8340 0.2711 0.4651 0.070 Uiso calc R 1
C C51 0.6656(3) 0.4433(4) 0.5016(3) 0.0397(11) Uani d . 1
C C52 0.6093(4) 0.3743(5) 0.4916(4) 0.0613(17) Uani d . 1
H H52 0.6134 0.3276 0.4472 0.074 Uiso calc R 1
C C53 0.5470(4) 0.3722(6) 0.5454(5) 0.077(2) Uani d . 1
H H53 0.5089 0.3258 0.5358 0.093 Uiso calc R 1
C C54 0.5407(4) 0.4384(5) 0.6132(4) 0.0623(17) Uani d . 1
H H54 0.4990 0.4363 0.6504 0.075 Uiso calc R 1
C C55 0.5961(4) 0.5070(5) 0.6253(5) 0.0680(19) Uani d . 1
H H55 0.5930 0.5510 0.6721 0.082 Uiso calc R 1
C C56 0.6570(4) 0.5118(5) 0.5684(5) 0.0642(18) Uani d . 1
H H56 0.6927 0.5616 0.5750 0.077 Uiso calc R 1
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'
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'
Pd Pd -0.9988 1.0072 '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_publ_flag
C1 Pd1 Cl1 92.89(15) y
C1 Pd1 Cl2 88.76(15) y
Cl1 Pd1 Cl2 175.71(6) y
C1 Pd1 P1 173.87(15) y
Cl1 Pd1 P1 92.10(6) ?
Cl2 Pd1 P1 86.50(6) ?
C31 P1 C41 110.5(3) y
C31 P1 C51 103.1(2) y
C41 P1 C51 102.4(2) y
C31 P1 Pd1 110.69(19) y
C41 P1 Pd1 109.08(18) y
C51 P1 Pd1 120.58(17) y
C1 N1 C11 126.7(4) ?
C1 N1 C2 111.9(4) ?
C11 N1 C2 120.9(4) ?
C1 N2 C21 125.9(4) ?
C1 N2 C3 112.8(4) ?
C21 N2 C3 121.3(4) ?
N2 C1 N1 108.9(4) ?
N2 C1 Pd1 122.7(4) ?
N1 C1 Pd1 128.1(4) ?
N1 C2 C3 103.5(4) ?
N1 C2 H2A 111.1 ?
C3 C2 H2A 111.1 ?
N1 C2 H2B 111.1 ?
C3 C2 H2B 111.1 ?
H2A C2 H2B 109.0 ?
N2 C3 C2 102.9(5) ?
N2 C3 H3A 111.2 ?
C2 C3 H3A 111.2 ?
N2 C3 H3B 111.2 ?
C2 C3 H3B 111.2 ?
H3A C3 H3B 109.1 ?
C12 C11 C16 121.8(5) ?
C12 C11 N1 118.7(5) ?
C16 C11 N1 119.3(5) ?
C11 C12 C13 118.0(5) ?
C11 C12 C17 121.5(5) ?
C13 C12 C17 120.5(6) ?
C14 C13 C12 121.2(6) ?
C14 C13 H13 119.4 ?
C12 C13 H13 119.4 ?
C15 C14 C13 119.1(6) ?
C15 C14 C18 120.1(7) ?
C13 C14 C18 120.8(7) ?
C14 C15 C16 122.8(6) ?
C14 C15 H15 118.6 ?
C16 C15 H15 118.6 ?
C15 C16 C11 116.8(6) ?
C15 C16 C19 121.1(6) ?
C11 C16 C19 122.1(6) ?
C12 C17 H17A 109.5 ?
C12 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C12 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C14 C18 H18A 109.5 ?
C14 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C14 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
C16 C19 H19A 109.5 ?
C16 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
C16 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
C26 C21 C22 121.8(5) ?
C26 C21 N2 118.5(5) ?
C22 C21 N2 119.5(5) ?
C21 C22 C23 117.1(6) ?
C21 C22 C27 122.0(6) ?
C23 C22 C27 120.8(6) ?
C24 C23 C22 122.6(6) ?
C24 C23 H23 118.7 ?
C22 C23 H23 118.7 ?
C23 C24 C25 118.4(6) ?
C23 C24 C28 120.4(8) ?
C25 C24 C28 121.2(8) ?
C24 C25 C26 122.2(7) ?
C24 C25 H25 118.9 ?
C26 C25 H25 118.9 ?
C25 C26 C21 117.8(6) ?
C25 C26 C29 120.3(6) ?
C21 C26 C29 121.9(6) ?
C22 C27 H27A 109.5 ?
C22 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C22 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C24 C28 H28A 109.5 ?
C24 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C24 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C26 C29 H29A 109.5 ?
C26 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C26 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
C36 C31 C32 118.5(6) ?
C36 C31 P1 119.4(4) ?
C32 C31 P1 122.0(5) ?
C33 C32 C31 120.3(8) ?
C33 C32 H32 119.8 ?
C31 C32 H32 119.8 ?
C34 C33 C32 120.1(8) ?
C34 C33 H33 119.9 ?
C32 C33 H33 119.9 ?
C35 C34 C33 119.7(7) ?
C35 C34 H34 120.1 ?
C33 C34 H34 120.1 ?
C34 C35 C36 120.9(8) ?
C34 C35 H35 119.6 ?
C36 C35 H35 119.6 ?
C31 C36 C35 120.4(7) ?
C31 C36 H36 119.8 ?
C35 C36 H36 119.8 ?
C42 C41 C46 119.6(6) ?
C42 C41 P1 116.7(5) ?
C46 C41 P1 123.7(5) ?
C41 C42 C43 120.7(7) ?
C41 C42 H42 119.7 ?
C43 C42 H42 119.7 ?
C44 C43 C42 119.3(8) ?
C44 C43 H43 120.4 ?
C42 C43 H43 120.4 ?
C43 C44 C45 120.7(7) ?
C43 C44 H44 119.6 ?
C45 C44 H44 119.6 ?
C44 C45 C46 120.6(8) ?
C44 C45 H45 119.7 ?
C46 C45 H45 119.7 ?
C45 C46 C41 119.1(7) ?
C45 C46 H46 120.4 ?
C41 C46 H46 120.4 ?
C52 C51 C56 117.3(5) ?
C52 C51 P1 123.7(4) ?
C56 C51 P1 118.9(4) ?
C53 C52 C51 121.7(7) ?
C53 C52 H52 119.1 ?
C51 C52 H52 119.1 ?
C52 C53 C54 120.4(7) ?
C52 C53 H53 119.8 ?
C54 C53 H53 119.8 ?
C55 C54 C53 119.2(6) ?
C55 C54 H54 120.4 ?
C53 C54 H54 120.4 ?
C54 C55 C56 120.4(7) ?
C54 C55 H55 119.8 ?
C56 C55 H55 119.8 ?
C55 C56 C51 120.9(6) ?
C55 C56 H56 119.5 ?
C51 C56 H56 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C1 2.028(5) ?
Pd1 Cl1 2.2915(15) y
Pd1 Cl2 2.3047(15) y
Pd1 P1 2.3185(14) y
P1 C31 1.814(5) y
P1 C41 1.827(6) y
P1 C51 1.831(5) y
N1 C1 1.333(6) y
N1 C11 1.439(7) y
N1 C2 1.478(6) y
N2 C1 1.331(6) y
N2 C21 1.440(7) y
N2 C3 1.471(7) y
C2 C3 1.495(8) ?
C2 H2A 0.9700 ?
C2 H2B 0.9700 ?
C3 H3A 0.9700 ?
C3 H3B 0.9700 ?
C11 C12 1.396(8) ?
C11 C16 1.401(8) ?
C12 C13 1.404(8) ?
C12 C17 1.491(8) ?
C13 C14 1.377(9) ?
C13 H13 0.9300 ?
C14 C15 1.365(9) ?
C14 C18 1.523(9) ?
C15 C16 1.400(9) ?
C15 H15 0.9300 ?
C16 C19 1.492(9) ?
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 ?
C21 C26 1.388(8) ?
C21 C22 1.391(9) ?
C22 C23 1.393(9) ?
C22 C27 1.503(10) ?
C23 C24 1.369(10) ?
C23 H23 0.9300 ?
C24 C25 1.370(10) ?
C24 C28 1.520(9) ?
C25 C26 1.387(9) ?
C25 H25 0.9300 ?
C26 C29 1.519(9) ?
C27 H27A 0.9600 ?
C27 H27B 0.9600 ?
C27 H27C 0.9600 ?
C28 H28A 0.9600 ?
C28 H28B 0.9600 ?
C28 H28C 0.9600 ?
C29 H29A 0.9600 ?
C29 H29B 0.9600 ?
C29 H29C 0.9600 ?
C31 C36 1.374(8) ?
C31 C32 1.399(8) ?
C32 C33 1.397(10) ?
C32 H32 0.9300 ?
C33 C34 1.372(13) ?
C33 H33 0.9300 ?
C34 C35 1.361(12) ?
C34 H34 0.9300 ?
C35 C36 1.397(9) ?
C35 H35 0.9300 ?
C36 H36 0.9300 ?
C41 C42 1.380(9) ?
C41 C46 1.384(8) ?
C42 C43 1.390(9) ?
C42 H42 0.9300 ?
C43 C44 1.353(12) ?
C43 H43 0.9300 ?
C44 C45 1.379(12) ?
C44 H44 0.9300 ?
C45 C46 1.381(10) ?
C45 H45 0.9300 ?
C46 H46 0.9300 ?
C51 C52 1.372(8) ?
C51 C56 1.388(8) ?
C52 C53 1.372(9) ?
C52 H52 0.9300 ?
C53 C54 1.374(10) ?
C53 H53 0.9300 ?
C54 C55 1.360(10) ?
C54 H54 0.9300 ?
C55 C56 1.385(8) ?
C55 H55 0.9300 ?
C56 H56 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C17 H17C Cl1 0.96 2.65 3.606(7) 174 y
C27 H27B Cl2 0.96 2.69 3.582(8) 155 y
