#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/66/2216637.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_2216637
loop_
_publ_author_name
'Mague, Joel T.'
'Pool, Douglas H.'
'Fink, Mark J.'
_publ_section_title
;cis-Dichlorido[bis(dicyclohexylphosphino)methane-κ²P,P']palladium(II)
 dichloromethane solvate
;
_journal_coeditor_code           LH2561
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3083
_journal_page_last               m3083
_journal_paper_doi               10.1107/S1600536807058291
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd Cl2 (C25 H46 P2)], C H2 Cl2'
_chemical_formula_moiety         'C25 H46 Cl2 P2 Pd, C H2 Cl2'
_chemical_formula_sum            'C26 H48 Cl4 P2 Pd'
_chemical_formula_weight         670.78
_chemical_name_systematic
;cis-Dichlorido[bis(dicyclohexylphosphino)methane-κ²P,P']palladium(II)
dichloromethane
 solvate
;
_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                 107.6410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6978(4)
_cell_length_b                   20.2154(7)
_cell_length_c                   15.0333(5)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.30
_cell_volume                     3098.22(19)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2006)'
_computing_molecular_graphics    'APEX2 (Bruker, 2007)'
_computing_publication_material  'APEX2 (Bruker, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54228
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.8940
_exptl_absorpt_correction_T_min  0.8031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1392.1
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_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+3.7026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                6992
_reflns_number_total             7832
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            lh2561.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3098.2(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216637
_cod_database_fobs_code          2216637
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.448118(12) 0.231722(6) 0.766483(9) 0.01362(4) Uani d . 1 . .
Cl Cl1 0.28057(4) 0.23668(2) 0.62016(3) 0.01973(9) Uani d . 1 . .
Cl Cl2 0.60824(4) 0.18028(2) 0.70938(3) 0.02113(9) Uani d . 1 . .
P P1 0.32599(4) 0.28077(2) 0.84313(3) 0.01365(8) Uani d . 1 . .
P P2 0.57527(4) 0.24148(2) 0.91426(3) 0.01433(9) Uani d . 1 . .
C C1 0.19916(16) 0.23196(8) 0.87199(12) 0.0150(3) Uani d . 1 . .
H H1 0.1687 0.2579 0.9182 0.018 Uiso calc R 1 . .
C C2 0.25493(17) 0.16610(9) 0.91832(13) 0.0183(3) Uani d . 1 . .
H H2A 0.2875 0.1396 0.8746 0.022 Uiso calc R 1 . .
H H2B 0.3298 0.1749 0.9747 0.022 Uiso calc R 1 . .
C C3 0.14985(19) 0.12702(9) 0.94548(13) 0.0224(4) Uani d . 1 . .
H H3A 0.1868 0.0842 0.9731 0.027 Uiso calc R 1 . .
H H3B 0.1226 0.1520 0.9932 0.027 Uiso calc R 1 . .
C C4 0.03056(19) 0.11457(10) 0.86100(14) 0.0247(4) Uani d . 1 . .
H H4A -0.0379 0.0914 0.8811 0.030 Uiso calc R 1 . .
H H4B 0.0558 0.0858 0.8159 0.030 Uiso calc R 1 . .
C C5 -0.02433(18) 0.17960(10) 0.81380(14) 0.0232(4) Uani d . 1 . .
H H5A -0.0584 0.2061 0.8568 0.028 Uiso calc R 1 . .
H H5B -0.0985 0.1702 0.7572 0.028 Uiso calc R 1 . .
C C6 0.07970(17) 0.21976(10) 0.78645(13) 0.0203(4) Uani d . 1 . .
H H6A 0.0420 0.2627 0.7595 0.024 Uiso calc R 1 . .
H H6B 0.1073 0.1955 0.7384 0.024 Uiso calc R 1 . .
C C7 0.25300(17) 0.35974(9) 0.79393(12) 0.0175(3) Uani d . 1 . .
H H7 0.1803 0.3496 0.7358 0.021 Uiso calc R 1 . .
C C8 0.35254(19) 0.40298(10) 0.76581(14) 0.0237(4) Uani d . 1 . .
H H8A 0.3830 0.3795 0.7184 0.028 Uiso calc R 1 . .
H H8B 0.4296 0.4109 0.8211 0.028 Uiso calc R 1 . .
C C9 0.2918(2) 0.46947(10) 0.72597(15) 0.0300(4) Uani d . 1 . .
H H9A 0.3599 0.4975 0.7126 0.036 Uiso calc R 1 . .
H H9B 0.2217 0.4618 0.6665 0.036 Uiso calc R 1 . .
C C10 0.2346(2) 0.50554(10) 0.79358(15) 0.0291(4) Uani d . 1 . .
H H10A 0.1930 0.5472 0.7647 0.035 Uiso calc R 1 . .
H H10B 0.3059 0.5169 0.8510 0.035 Uiso calc R 1 . .
C C11 0.1332(2) 0.46278(10) 0.81885(16) 0.0293(4) Uani d . 1 . .
H H11A 0.0582 0.4547 0.7623 0.035 Uiso calc R 1 . .
H H11B 0.1000 0.4865 0.8647 0.035 Uiso calc R 1 . .
C C12 0.19240(19) 0.39641(9) 0.86022(14) 0.0222(4) Uani d . 1 . .
H H12A 0.1231 0.3686 0.8723 0.027 Uiso calc R 1 . .
H H12B 0.2608 0.4042 0.9205 0.027 Uiso calc R 1 . .
C C13 0.45996(16) 0.29384(8) 0.95274(11) 0.0147(3) Uani d . 1 . .
H H13A 0.4399 0.2761 1.0083 0.018 Uiso calc R 1 . .
H H13B 0.4883 0.3406 0.9629 0.018 Uiso calc R 1 . .
C C14 0.60524(17) 0.16181(9) 0.97685(12) 0.0168(3) Uani d . 1 . .
H H14 0.5288 0.1331 0.9448 0.020 Uiso calc R 1 . .
C C15 0.7263(2) 0.12752(9) 0.96282(13) 0.0231(4) Uani d . 1 . .
H H15A 0.7189 0.1268 0.8956 0.028 Uiso calc R 1 . .
H H15B 0.8064 0.1526 0.9960 0.028 Uiso calc R 1 . .
C C16 0.7371(2) 0.05674(10) 1.00019(14) 0.0300(5) Uani d . 1 . .
H H16A 0.8185 0.0363 0.9947 0.036 Uiso calc R 1 . .
H H16B 0.6619 0.0305 0.9619 0.036 Uiso calc R 1 . .
C C17 0.7388(2) 0.05499(11) 1.10233(14) 0.0320(5) Uani d . 1 . .
H H17A 0.7388 0.0084 1.1227 0.038 Uiso calc R 1 . .
H H17B 0.8201 0.0762 1.1418 0.038 Uiso calc R 1 . .
C C18 0.6198(2) 0.09083(9) 1.11558(13) 0.0243(4) Uani d . 1 . .
H H18A 0.6259 0.0907 1.1826 0.029 Uiso calc R 1 . .
H H18B 0.5389 0.0669 1.0811 0.029 Uiso calc R 1 . .
C C19 0.61176(19) 0.16234(9) 1.08058(12) 0.0195(4) Uani d . 1 . .
H H19A 0.6898 0.1874 1.1174 0.023 Uiso calc R 1 . .
H H19B 0.5327 0.1841 1.0881 0.023 Uiso calc R 1 . .
C C20 0.73094(17) 0.28521(9) 0.93334(12) 0.0173(3) Uani d . 1 . .
H H20 0.7951 0.2521 0.9237 0.021 Uiso calc R 1 . .
C C21 0.71984(19) 0.33969(10) 0.86050(13) 0.0220(4) Uani d . 1 . .
H H21A 0.6856 0.3207 0.7970 0.026 Uiso calc R 1 . .
H H21B 0.6576 0.3740 0.8676 0.026 Uiso calc R 1 . .
C C22 0.8540(2) 0.37096(10) 0.87262(14) 0.0259(4) Uani d . 1 . .
H H22A 0.8448 0.4071 0.8267 0.031 Uiso calc R 1 . .
H H22B 0.9139 0.3373 0.8603 0.031 Uiso calc R 1 . .
C C23 0.91271(19) 0.39850(10) 0.97123(14) 0.0250(4) Uani d . 1 . .
H H23A 1.0013 0.4164 0.9780 0.030 Uiso calc R 1 . .
H H23B 0.8573 0.4353 0.9813 0.030 Uiso calc R 1 . .
C C24 0.92213(19) 0.34531(11) 1.04445(14) 0.0281(4) Uani d . 1 . .
H H24A 0.9543 0.3654 1.1074 0.034 Uiso calc R 1 . .
H H24B 0.9864 0.3114 1.0394 0.034 Uiso calc R 1 . .
C C25 0.78904(19) 0.31208(11) 1.03284(13) 0.0251(4) Uani d . 1 . .
H H25A 0.8004 0.2753 1.0781 0.030 Uiso calc R 1 . .
H H25B 0.7278 0.3446 1.0461 0.030 Uiso calc R 1 . .
Cl Cl3 0.39612(6) 0.01216(3) 0.56653(4) 0.03819(13) Uani d D 1 . .
C C26 0.3451(16) 0.0691(4) 0.6368(9) 0.0492(10) Uani d PD 0.5755(15) A 1
H H26A 0.4232 0.0816 0.6890 0.059 Uiso calc PR 0.5755(15) A 1
H H26B 0.3149 0.1095 0.5992 0.059 Uiso calc PR 0.5755(15) A 1
Cl Cl4 0.22199(18) 0.04556(6) 0.68461(10) 0.0584(3) Uani d PD 0.5755(15) A 1
C C26A 0.350(2) 0.0762(5) 0.6273(12) 0.0492(10) Uani d PD 0.4245(15) A 2
H H26C 0.4206 0.1097 0.6459 0.059 Uiso calc PR 0.4245(15) A 2
H H26D 0.2695 0.0979 0.5873 0.059 Uiso calc PR 0.4245(15) A 2
Cl Cl4A 0.3214(3) 0.04277(8) 0.72482(14) 0.0584(3) Uani d PD 0.4245(15) A 2
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
P1 Pd1 P2 73.816(16) y
P1 Pd1 Cl2 170.092(17) y
P2 Pd1 Cl2 96.291(16) y
P1 Pd1 Cl1 93.670(16) y
P2 Pd1 Cl1 167.313(16) y
Cl2 Pd1 Cl1 96.195(16) y
C7 P1 C1 108.02(8) ?
C7 P1 C13 110.87(8) ?
C1 P1 C13 107.22(8) ?
C7 P1 Pd1 115.18(6) ?
C1 P1 Pd1 118.46(6) ?
C13 P1 Pd1 96.16(5) ?
C20 P2 C14 109.44(8) ?
C20 P2 C13 109.67(8) ?
C14 P2 C13 111.74(8) ?
C20 P2 Pd1 116.70(6) ?
C14 P2 Pd1 112.93(6) ?
C13 P2 Pd1 95.67(5) ?
C6 C1 C2 110.56(14) ?
C6 C1 P1 112.12(12) ?
C2 C1 P1 111.10(12) ?
C6 C1 H1 107.6 ?
C2 C1 H1 107.6 ?
P1 C1 H1 107.6 ?
C3 C2 C1 110.67(15) ?
C3 C2 H2A 109.5 ?
C1 C2 H2A 109.5 ?
C3 C2 H2B 109.5 ?
C1 C2 H2B 109.5 ?
H2A C2 H2B 108.1 ?
C4 C3 C2 111.16(16) ?
C4 C3 H3A 109.4 ?
C2 C3 H3A 109.4 ?
C4 C3 H3B 109.4 ?
C2 C3 H3B 109.4 ?
H3A C3 H3B 108.0 ?
C3 C4 C5 110.65(16) ?
C3 C4 H4A 109.5 ?
C5 C4 H4A 109.5 ?
C3 C4 H4B 109.5 ?
C5 C4 H4B 109.5 ?
H4A C4 H4B 108.1 ?
C4 C5 C6 111.93(15) ?
C4 C5 H5A 109.2 ?
C6 C5 H5A 109.2 ?
C4 C5 H5B 109.2 ?
C6 C5 H5B 109.2 ?
H5A C5 H5B 107.9 ?
C5 C6 C1 110.42(15) ?
C5 C6 H6A 109.6 ?
C1 C6 H6A 109.6 ?
C5 C6 H6B 109.6 ?
C1 C6 H6B 109.6 ?
H6A C6 H6B 108.1 ?
C8 C7 C12 111.66(15) ?
C8 C7 P1 111.21(12) ?
C12 C7 P1 111.78(12) ?
C8 C7 H7 107.3 ?
C12 C7 H7 107.3 ?
P1 C7 H7 107.3 ?
C7 C8 C9 111.12(16) ?
C7 C8 H8A 109.4 ?
C9 C8 H8A 109.4 ?
C7 C8 H8B 109.4 ?
C9 C8 H8B 109.4 ?
H8A C8 H8B 108.0 ?
C10 C9 C8 111.56(17) ?
C10 C9 H9A 109.3 ?
C8 C9 H9A 109.3 ?
C10 C9 H9B 109.3 ?
C8 C9 H9B 109.3 ?
H9A C9 H9B 108.0 ?
C9 C10 C11 110.84(18) ?
C9 C10 H10A 109.5 ?
C11 C10 H10A 109.5 ?
C9 C10 H10B 109.5 ?
C11 C10 H10B 109.5 ?
H10A C10 H10B 108.1 ?
C10 C11 C12 111.10(16) ?
C10 C11 H11A 109.4 ?
C12 C11 H11A 109.4 ?
C10 C11 H11B 109.4 ?
C12 C11 H11B 109.4 ?
H11A C11 H11B 108.0 ?
C11 C12 C7 111.31(16) ?
C11 C12 H12A 109.4 ?
C7 C12 H12A 109.4 ?
C11 C12 H12B 109.4 ?
C7 C12 H12B 109.4 ?
H12A C12 H12B 108.0 ?
P1 C13 P2 92.87(8) ?
P1 C13 H13A 113.1 ?
P2 C13 H13A 113.1 ?
P1 C13 H13B 113.1 ?
P2 C13 H13B 113.1 ?
H13A C13 H13B 110.5 ?
C15 C14 C19 111.11(14) ?
C15 C14 P2 110.30(12) ?
C19 C14 P2 117.28(12) ?
C15 C14 H14 105.8 ?
C19 C14 H14 105.8 ?
P2 C14 H14 105.8 ?
C16 C15 C14 110.13(16) ?
C16 C15 H15A 109.6 ?
C14 C15 H15A 109.6 ?
C16 C15 H15B 109.6 ?
C14 C15 H15B 109.6 ?
H15A C15 H15B 108.1 ?
C15 C16 C17 111.53(17) ?
C15 C16 H16A 109.3 ?
C17 C16 H16A 109.3 ?
C15 C16 H16B 109.3 ?
C17 C16 H16B 109.3 ?
H16A C16 H16B 108.0 ?
C18 C17 C16 111.26(17) ?
C18 C17 H17A 109.4 ?
C16 C17 H17A 109.4 ?
C18 C17 H17B 109.4 ?
C16 C17 H17B 109.4 ?
H17A C17 H17B 108.0 ?
C17 C18 C19 111.40(17) ?
C17 C18 H18A 109.3 ?
C19 C18 H18A 109.3 ?
C17 C18 H18B 109.3 ?
C19 C18 H18B 109.3 ?
H18A C18 H18B 108.0 ?
C18 C19 C14 108.78(15) ?
C18 C19 H19A 109.9 ?
C14 C19 H19A 109.9 ?
C18 C19 H19B 109.9 ?
C14 C19 H19B 109.9 ?
H19A C19 H19B 108.3 ?
C21 C20 C25 111.28(15) ?
C21 C20 P2 111.44(12) ?
C25 C20 P2 113.85(12) ?
C21 C20 H20 106.6 ?
C25 C20 H20 106.6 ?
P2 C20 H20 106.6 ?
C22 C21 C20 110.22(15) ?
C22 C21 H21A 109.6 ?
C20 C21 H21A 109.6 ?
C22 C21 H21B 109.6 ?
C20 C21 H21B 109.6 ?
H21A C21 H21B 108.1 ?
C21 C22 C23 111.20(16) ?
C21 C22 H22A 109.4 ?
C23 C22 H22A 109.4 ?
C21 C22 H22B 109.4 ?
C23 C22 H22B 109.4 ?
H22A C22 H22B 108.0 ?
C24 C23 C22 111.22(17) ?
C24 C23 H23A 109.4 ?
C22 C23 H23A 109.4 ?
C24 C23 H23B 109.4 ?
C22 C23 H23B 109.4 ?
H23A C23 H23B 108.0 ?
C23 C24 C25 111.80(16) ?
C23 C24 H24A 109.3 ?
C25 C24 H24A 109.3 ?
C23 C24 H24B 109.3 ?
C25 C24 H24B 109.3 ?
H24A C24 H24B 107.9 ?
C20 C25 C24 110.69(16) ?
C20 C25 H25A 109.5 ?
C24 C25 H25A 109.5 ?
C20 C25 H25B 109.5 ?
C24 C25 H25B 109.5 ?
H25A C25 H25B 108.1 ?
Cl4 C26 Cl3 118.6(6) ?
Cl4 C26 H26A 107.7 ?
Cl3 C26 H26A 107.7 ?
Cl4 C26 H26B 107.7 ?
Cl3 C26 H26B 107.7 ?
H26A C26 H26B 107.1 ?
Cl4A C26A Cl3 107.8(6) ?
Cl4A C26A H26C 110.1 ?
Cl3 C26A H26C 110.1 ?
Cl4A C26A H26D 110.1 ?
Cl3 C26A H26D 110.1 ?
H26C C26A H26D 108.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 P1 2.2205(4) y
Pd1 P2 2.2345(5) y
Pd1 Cl2 2.3756(4) y
Pd1 Cl1 2.3815(4) y
P1 C7 1.8316(18) ?
P1 C1 1.8330(17) ?
P1 C13 1.8459(17) ?
P2 C20 1.8297(18) ?
P2 C14 1.8435(18) ?
P2 C13 1.8464(17) ?
C1 C6 1.534(2) ?
C1 C2 1.537(2) ?
C1 H1 1.0000 ?
C2 C3 1.527(2) ?
C2 H2A 0.9900 ?
C2 H2B 0.9900 ?
C3 C4 1.524(3) ?
C3 H3A 0.9900 ?
C3 H3B 0.9900 ?
C4 C5 1.525(3) ?
C4 H4A 0.9900 ?
C4 H4B 0.9900 ?
C5 C6 1.531(3) ?
C5 H5A 0.9900 ?
C5 H5B 0.9900 ?
C6 H6A 0.9900 ?
C6 H6B 0.9900 ?
C7 C8 1.533(2) ?
C7 C12 1.535(3) ?
C7 H7 1.0000 ?
C8 C9 1.533(3) ?
C8 H8A 0.9900 ?
C8 H8B 0.9900 ?
C9 C10 1.522(3) ?
C9 H9A 0.9900 ?
C9 H9B 0.9900 ?
C10 C11 1.523(3) ?
C10 H10A 0.9900 ?
C10 H10B 0.9900 ?
C11 C12 1.533(3) ?
C11 H11A 0.9900 ?
C11 H11B 0.9900 ?
C12 H12A 0.9900 ?
C12 H12B 0.9900 ?
C13 H13A 0.9900 ?
C13 H13B 0.9900 ?
C14 C15 1.539(2) ?
C14 C19 1.540(2) ?
C14 H14 1.0000 ?
C15 C16 1.529(3) ?
C15 H15A 0.9900 ?
C15 H15B 0.9900 ?
C16 C17 1.531(3) ?
C16 H16A 0.9900 ?
C16 H16B 0.9900 ?
C17 C18 1.529(3) ?
C17 H17A 0.9900 ?
C17 H17B 0.9900 ?
C18 C19 1.532(3) ?
C18 H18A 0.9900 ?
C18 H18B 0.9900 ?
C19 H19A 0.9900 ?
C19 H19B 0.9900 ?
C20 C21 1.532(2) ?
C20 C25 1.535(3) ?
C20 H20 1.0000 ?
C21 C22 1.527(3) ?
C21 H21A 0.9900 ?
C21 H21B 0.9900 ?
C22 C23 1.529(3) ?
C22 H22A 0.9900 ?
C22 H22B 0.9900 ?
C23 C24 1.520(3) ?
C23 H23A 0.9900 ?
C23 H23B 0.9900 ?
C24 C25 1.536(3) ?
C24 H24A 0.9900 ?
C24 H24B 0.9900 ?
C25 H25A 0.9900 ?
C25 H25B 0.9900 ?
Cl3 C26A 1.740(9) ?
Cl3 C26 1.757(6) ?
C26 Cl4 1.747(9) ?
C26 H26A 0.9900 ?
C26 H26B 0.9900 ?
C26A Cl4A 1.724(9) ?
C26A H26C 0.9900 ?
C26A H26D 0.9900 ?
