#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:49:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180357 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/26/7202600.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_7202600
loop_
_publ_author_name
'Smith, Martin B.'
'Dale, Sophie H.'
'Coles, Simon J.'
'Gelbrich, Thomas'
'Hursthouse, Michael B.'
'Light, Mark E.'
'Horton, Peter N.'
_publ_section_title
;
 Hydrogen bonded supramolecular assemblies based on neutral
 square-planar palladium(ii) complexes
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              165
_journal_paper_doi               10.1039/b616337h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C34 H33 Cl2 N O4 P2 Pd'
_chemical_formula_weight         758.85
_chemical_name_systematic
;
?
;
_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                 108.148(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4716(3)
_cell_length_b                   16.8605(4)
_cell_length_c                   16.8411(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3365.14(14)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'Bruker SHELXTL and local programs'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18916
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.9204
_exptl_absorpt_correction_T_min  0.7027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0698P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                5193
_reflns_number_total             6578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616337h.txt
_cod_data_source_block           2c.MeOH
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7202600
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.258152(15) 0.253940(10) 0.039163(12) 0.01489(10) Uani 1 1 d . . .
P1 P 0.27832(6) 0.15160(4) 0.12767(4) 0.01725(16) Uani 1 1 d . . .
P2 P 0.30157(6) 0.34729(4) 0.13834(4) 0.01755(16) Uani 1 1 d . . .
Cl1 Cl 0.22012(6) 0.15950(4) -0.06963(4) 0.02465(17) Uani 1 1 d . . .
Cl2 Cl 0.23330(5) 0.35807(4) -0.05774(4) 0.02438(17) Uani 1 1 d . . .
N1 N 0.40913(18) 0.23900(11) 0.25816(14) 0.0172(5) Uani 1 1 d . . .
O1 O 0.7648(2) 0.22797(16) 0.55844(14) 0.0467(6) Uani 1 1 d . . .
H1 H 0.8269 0.2228 0.5493 0.071(14) Uiso 1 1 calc R . .
O2 O 0.89895(17) 0.21915(17) 0.46657(15) 0.0525(6) Uani 1 1 d . . .
O3 O 0.82380(19) 0.22539(18) 0.32807(15) 0.0560(7) Uani 1 1 d . . .
H3 H 0.8921 0.2263 0.3305 0.085(15) Uiso 1 1 calc R . .
C1 C 0.3318(2) 0.17150(15) 0.24133(16) 0.0210(6) Uani 1 1 d . . .
H1A H 0.2677 0.1830 0.2624 0.006(6) Uiso 1 1 calc R . .
H1B H 0.3715 0.1240 0.2709 0.024(7) Uiso 1 1 calc R . .
C2 C 0.3460(2) 0.31368(14) 0.24819(16) 0.0191(6) Uani 1 1 d . . .
H2A H 0.3939 0.3549 0.2841 0.037(8) Uiso 1 1 calc R . .
H2B H 0.2786 0.3062 0.2665 0.011(6) Uiso 1 1 calc R . .
C3 C 0.4990(2) 0.23407(15) 0.33630(18) 0.0196(6) Uani 1 1 d . . .
C4 C 0.4801(2) 0.23894(15) 0.41360(19) 0.0238(6) Uani 1 1 d . . .
H4 H 0.4053 0.2444 0.4160 0.014(7) Uiso 1 1 calc R . .
C5 C 0.5700(3) 0.23585(16) 0.48697(19) 0.0297(7) Uani 1 1 d . . .
H5 H 0.5563 0.2384 0.5393 0.045(10) Uiso 1 1 calc R . .
C6 C 0.6799(2) 0.22904(18) 0.48458(18) 0.0299(7) Uani 1 1 d . . .
C7 C 0.7000(2) 0.22458(18) 0.40765(18) 0.0287(6) Uani 1 1 d . . .
C8 C 0.6082(2) 0.22641(16) 0.33432(18) 0.0253(6) Uani 1 1 d . . .
H8 H 0.6214 0.2223 0.2819 0.022(7) Uiso 1 1 calc R . .
C9 C 0.8162(2) 0.2227(2) 0.4036(2) 0.0396(8) Uani 1 1 d . . .
C10 C 0.1472(2) 0.09954(16) 0.11522(17) 0.0264(6) Uani 1 1 d . . .
C11 C 0.1433(3) 0.03534(18) 0.16622(19) 0.0368(8) Uani 1 1 d . . .
H11 H 0.2106 0.0174 0.2066 0.039(9) Uiso 1 1 calc R . .
C12 C 0.0416(3) -0.0028(2) 0.1585(2) 0.0483(9) Uani 1 1 d . . .
H12 H 0.0396 -0.0473 0.1926 0.041(9) Uiso 1 1 calc R . .
C13 C -0.0572(3) 0.0246(2) 0.1004(2) 0.0494(9) Uani 1 1 d . . .
H13 H -0.1269 -0.0011 0.0949 0.095(14) Uiso 1 1 calc R . .
C14 C -0.0539(3) 0.08822(19) 0.0516(2) 0.0420(8) Uani 1 1 d . . .
H14 H -0.1219 0.1072 0.0129 0.083(13) Uiso 1 1 calc R . .
C15 C 0.0476(2) 0.12586(17) 0.05755(18) 0.0297(7) Uani 1 1 d . . .
H15 H 0.0488 0.1695 0.0222 0.038(8) Uiso 1 1 calc R . .
C20 C 0.3818(2) 0.08191(15) 0.11400(16) 0.0241(6) Uani 1 1 d . . .
C21 C 0.4911(2) 0.10984(18) 0.12682(18) 0.0327(7) Uani 1 1 d . . .
H21 H 0.5082 0.1641 0.1400 0.053(10) Uiso 1 1 calc R . .
C22 C 0.5744(3) 0.0588(2) 0.12036(19) 0.0444(9) Uani 1 1 d . . .
H22 H 0.6487 0.0781 0.1290 0.056(11) Uiso 1 1 calc R . .
C23 C 0.5508(3) -0.0198(2) 0.1015(2) 0.0488(10) Uani 1 1 d . . .
H23 H 0.6085 -0.0546 0.0970 0.056(10) Uiso 1 1 calc R . .
C24 C 0.4433(3) -0.0480(2) 0.0891(2) 0.0471(9) Uani 1 1 d . . .
H24 H 0.4271 -0.1025 0.0765 0.080(13) Uiso 1 1 calc R . .
C25 C 0.3588(3) 0.00249(16) 0.09500(19) 0.0349(7) Uani 1 1 d . . .
H25 H 0.2847 -0.0173 0.0860 0.044(9) Uiso 1 1 calc R . .
C30 C 0.4226(2) 0.40461(15) 0.13326(17) 0.0239(6) Uani 1 1 d . . .
C32 C 0.6246(3) 0.41093(19) 0.1614(2) 0.0409(8) Uani 1 1 d . . .
H32 H 0.6971 0.3873 0.1831 0.063(11) Uiso 1 1 calc R . .
C31 C 0.5292(2) 0.37052(17) 0.16461(19) 0.0315(7) Uani 1 1 d . . .
H31 H 0.5366 0.3190 0.1885 0.062(11) Uiso 1 1 calc R . .
C33 C 0.6137(3) 0.4853(2) 0.1265(2) 0.0469(9) Uani 1 1 d . . .
H33 H 0.6785 0.5131 0.1234 0.066(11) Uiso 1 1 calc R . .
C34 C 0.5085(3) 0.51967(19) 0.0959(2) 0.0468(10) Uani 1 1 d . . .
H34 H 0.5017 0.5714 0.0724 0.053(10) Uiso 1 1 calc R . .
C35 C 0.4134(3) 0.48031(17) 0.09896(18) 0.0358(7) Uani 1 1 d . . .
H35 H 0.3415 0.5048 0.0777 0.031(8) Uiso 1 1 calc R . .
C40 C 0.1899(2) 0.41564(16) 0.13601(17) 0.0266(6) Uani 1 1 d . . .
C41 C 0.2105(3) 0.47901(18) 0.1911(2) 0.0415(8) Uani 1 1 d . . .
H41 H 0.2850 0.4889 0.2266 0.060(11) Uiso 1 1 calc R . .
C42 C 0.1233(3) 0.5279(2) 0.1948(2) 0.0560(10) Uani 1 1 d . . .
H42 H 0.1378 0.5711 0.2330 0.064(11) Uiso 1 1 calc R . .
C43 C 0.0159(3) 0.5141(2) 0.1434(2) 0.0537(10) Uani 1 1 d . . .
H43 H -0.0436 0.5485 0.1454 0.070(11) Uiso 1 1 calc R . .
C44 C -0.0066(3) 0.4512(2) 0.0890(2) 0.0470(9) Uani 1 1 d . . .
H44 H -0.0818 0.4413 0.0548 0.073(13) Uiso 1 1 calc R . .
C45 C 0.0804(2) 0.40191(18) 0.08390(19) 0.0328(7) Uani 1 1 d . . .
H45 H 0.0653 0.3592 0.0452 0.038(9) Uiso 1 1 calc R . .
C1S C 1.0156(4) 0.2669(3) 0.2376(3) 0.0661(13) Uani 1 1 d . . .
H1S1 H 1.0455 0.3196 0.2573 0.099 Uiso 1 1 calc R . .
H1S2 H 0.9383 0.2721 0.1997 0.099 Uiso 1 1 calc R . .
H1S3 H 1.0630 0.2422 0.2078 0.099 Uiso 1 1 calc R . .
O1S O 1.0155(2) 0.2220(2) 0.30251(17) 0.0736(9) Uani 1 1 d . . .
H1S H 1.0723 0.2330 0.3434 0.088 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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 P1 95.41(3) . . ?
P2 Pd1 Cl2 86.66(3) . . ?
P1 Pd1 Cl2 177.85(2) . . ?
P2 Pd1 Cl1 176.30(2) . . ?
P1 Pd1 Cl1 87.17(2) . . ?
Cl2 Pd1 Cl1 90.79(3) . . ?
C10 P1 C20 108.92(13) . . ?
C10 P1 C1 103.25(12) . . ?
C20 P1 C1 101.97(12) . . ?
C10 P1 Pd1 112.71(10) . . ?
C20 P1 Pd1 110.57(9) . . ?
C1 P1 Pd1 118.53(8) . . ?
C40 P2 C30 107.89(13) . . ?
C40 P2 C2 101.96(12) . . ?
C30 P2 C2 102.47(12) . . ?
C40 P2 Pd1 115.41(9) . . ?
C30 P2 Pd1 110.54(9) . . ?
C2 P2 Pd1 117.36(8) . . ?
C3 N1 C1 114.3(2) . . ?
C3 N1 C2 113.0(2) . . ?
C1 N1 C2 110.4(2) . . ?
C6 O1 H1 109.5 . . ?
C9 O3 H3 109.5 . . ?
N1 C1 P1 110.19(18) . . ?
N1 C1 H1A 109.6 . . ?
P1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 P2 111.17(18) . . ?
N1 C2 H2A 109.4 . . ?
P2 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
P2 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C8 C3 C4 118.9(3) . . ?
C8 C3 N1 118.5(3) . . ?
C4 C3 N1 122.6(2) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
O1 C6 C5 118.0(3) . . ?
O1 C6 C7 122.3(3) . . ?
C5 C6 C7 119.7(3) . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 C9 120.6(3) . . ?
C8 C7 C9 120.4(3) . . ?
C3 C8 C7 121.6(3) . . ?
C3 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
O2 C9 O3 123.1(3) . . ?
O2 C9 C7 122.3(3) . . ?
O3 C9 C7 114.6(3) . . ?
C15 C10 C11 119.0(3) . . ?
C15 C10 P1 120.3(2) . . ?
C11 C10 P1 120.6(2) . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 120.0(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C25 C20 C21 118.9(3) . . ?
C25 C20 P1 123.5(2) . . ?
C21 C20 P1 117.5(2) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C35 C30 C31 118.8(3) . . ?
C35 C30 P2 123.1(2) . . ?
C31 C30 P2 118.1(2) . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C30 119.9(3) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C41 C40 C45 119.4(3) . . ?
C41 C40 P2 119.9(2) . . ?
C45 C40 P2 120.5(2) . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.7(3) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 120.1(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C40 119.5(3) . . ?
C44 C45 H45 120.3 . . ?
C40 C45 H45 120.3 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?
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
Pd1 P2 2.2354(7) . ?
Pd1 P1 2.2424(7) . ?
Pd1 Cl2 2.3510(7) . ?
Pd1 Cl1 2.3614(7) . ?
P1 C10 1.809(3) . ?
P1 C20 1.812(3) . ?
P1 C1 1.851(3) . ?
P2 C40 1.799(3) . ?
P2 C30 1.817(3) . ?
P2 C2 1.847(3) . ?
N1 C3 1.441(3) . ?
N1 C1 1.461(3) . ?
N1 C2 1.467(3) . ?
O1 C6 1.360(3) . ?
O1 H1 0.8400 . ?
O2 C9 1.230(3) . ?
O3 C9 1.305(4) . ?
O3 H3 0.8400 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.378(4) . ?
C3 C4 1.396(4) . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(4) . ?
C7 C8 1.399(4) . ?
C7 C9 1.472(4) . ?
C8 H8 0.9500 . ?
C10 C15 1.390(4) . ?
C10 C11 1.392(4) . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.360(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C20 C25 1.386(4) . ?
C20 C21 1.394(4) . ?
C21 C22 1.379(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C30 C35 1.391(4) . ?
C30 C31 1.392(4) . ?
C32 C33 1.373(5) . ?
C32 C31 1.388(4) . ?
C32 H32 0.9500 . ?
C31 H31 0.9500 . ?
C33 C34 1.379(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C40 C41 1.386(4) . ?
C40 C45 1.393(4) . ?
C41 C42 1.382(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.369(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C1S O1S 1.330(5) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S H1S 0.8400 . ?
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_site_symmetry_A
O3 H3 O1S 0.84 1.75 2.559(4) 162.1 .
O1 H1 O2 0.84 1.88 2.613(4) 145.2 .
O1S H1S Cl2 0.84 2.66 3.280(3) 131.7 4_666
O1S H1S Cl1 0.84 2.67 3.422(3) 149.2 4_666
