#------------------------------------------------------------------------------
#$Date: 2019-11-23 21:31:40 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/35/1553535.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_1553535
loop_
_publ_author_name
'Mahmood, Qaiser'
'Yue, Erlin'
'Zhang, Wenjuan'
'Solan, Gregory A.'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 Bisimino-functionalized dibenzo[a,c]acridines as highly conjugated pincer
 frameworks for palladium(ii): synthesis, characterization and catalytic
 performance in Heck coupling
;
_journal_issue                   12
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1668
_journal_paper_doi               10.1039/C6QO00469E
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C42 H34 Cl7 N3 Pd'
_chemical_formula_weight         935.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2016-07-27 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                100.04(3)
_cell_angle_beta                 106.43(3)
_cell_angle_gamma                93.41(3)
_cell_formula_units_Z            2
_cell_length_a                   10.641(2)
_cell_length_b                   10.978(2)
_cell_length_c                   17.744(3)
_cell_measurement_reflns_used    6719
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4696
_cell_measurement_theta_min      1.8966
_cell_volume                     1944.7(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24363
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.8900
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.946
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1530P)²+9.8860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2352
_reflns_number_gt                8566
_reflns_number_total             8870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qo00469e2.cif
_cod_data_source_block           Pd1
_cod_original_cell_volume        1944.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1553535
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
Pd1 Pd 0.53800(3) 0.50295(3) 0.66307(2) 0.02381(15) Uani 1 1 d .
Cl1 Cl 0.64385(15) 0.69623(13) 0.73395(9) 0.0381(3) Uani 1 1 d .
N1 N 0.4439(4) 0.3411(4) 0.5891(2) 0.0228(8) Uani 1 1 d .
N3 N 0.1552(4) -0.0192(4) 0.3668(3) 0.0267(8) Uani 1 1 d .
N2 N 0.4286(4) 0.4792(4) 0.7438(2) 0.0259(8) Uani 1 1 d .
C12 C 0.4503(5) 0.1902(5) 0.4723(3) 0.0238(9) Uani 1 1 d .
C1 C 0.6510(5) 0.4880(5) 0.5912(3) 0.0253(9) Uani 1 1 d .
C11 C 0.5361(5) 0.1389(5) 0.4271(3) 0.0253(9) Uani 1 1 d .
C28 C 0.6308(6) 0.5678(6) 0.9578(3) 0.0384(13) Uani 1 1 d .
H28 H 0.6989 0.5385 0.9954 0.046 Uiso 1 1 calc R
C38 C 0.0951(5) -0.1984(5) 0.2579(3) 0.0299(10) Uani 1 1 d .
C6 C 0.6550(5) 0.2099(5) 0.4312(3) 0.0282(10) Uani 1 1 d .
C13 C 0.5030(5) 0.2978(5) 0.5334(3) 0.0235(9) Uani 1 1 d .
C33 C 0.0833(5) -0.0746(5) 0.2861(3) 0.0261(10) Uani 1 1 d .
C16 C 0.2514(5) 0.1941(5) 0.5152(3) 0.0255(9) Uani 1 1 d .
C5 C 0.6908(5) 0.3338(5) 0.4822(3) 0.0272(10) Uani 1 1 d .
C17 C 0.1173(5) 0.1521(5) 0.5042(3) 0.0297(10) Uani 1 1 d .
H17 H 0.0695 0.0925 0.4577 0.036 Uiso 1 1 calc R
C20 C 0.2602(5) 0.3225(5) 0.6464(3) 0.0279(10) Uani 1 1 d .
C14 C 0.6194(5) 0.3733(5) 0.5358(3) 0.0252(9) Uani 1 1 d .
C19 C 0.1294(5) 0.2777(5) 0.6314(3) 0.0326(11) Uani 1 1 d .
H19 H 0.0872 0.3028 0.6712 0.039 Uiso 1 1 calc R
C15 C 0.3174(5) 0.1471(4) 0.4584(3) 0.0238(9) Uani 1 1 d .
C3 C 0.8304(6) 0.5304(6) 0.5367(4) 0.0360(12) Uani 1 1 d .
H3 H 0.9024 0.5854 0.5363 0.043 Uiso 1 1 calc R
C2 C 0.7601(5) 0.5669(5) 0.5912(4) 0.0320(11) Uani 1 1 d .
H2 H 0.7860 0.6445 0.6280 0.038 Uiso 1 1 calc R
C10 C 0.5081(5) 0.0157(5) 0.3833(3) 0.0300(10) Uani 1 1 d .
H10 H 0.4315 -0.0339 0.3828 0.036 Uiso 1 1 calc R
C24 C 0.4833(5) 0.5458(5) 0.8252(3) 0.0269(10) Uani 1 1 d .
C18 C 0.0566(5) 0.1964(5) 0.5599(3) 0.0319(11) Uani 1 1 d .
H18 H -0.0348 0.1725 0.5503 0.038 Uiso 1 1 calc R
C34 C -0.0028(5) -0.0067(6) 0.2387(4) 0.0329(11) Uani 1 1 d .
C29 C 0.5839(6) 0.5017(5) 0.8784(3) 0.0321(11) Uani 1 1 d .
C22 C 0.3280(5) 0.3967(5) 0.7281(3) 0.0280(10) Uani 1 1 d .
C7 C 0.7372(5) 0.1558(6) 0.3889(3) 0.0333(11) Uani 1 1 d .
H7 H 0.8166 0.2028 0.3913 0.040 Uiso 1 1 calc R
C37 C 0.0215(6) -0.2549(6) 0.1793(4) 0.0379(13) Uani 1 1 d .
H37 H 0.0303 -0.3389 0.1588 0.046 Uiso 1 1 calc R
C21 C 0.3213(5) 0.2865(5) 0.5842(3) 0.0245(9) Uani 1 1 d .
C4 C 0.7984(5) 0.4174(6) 0.4836(4) 0.0331(11) Uani 1 1 d .
H4 H 0.8488 0.3955 0.4479 0.040 Uiso 1 1 calc R
C30 C 0.6380(7) 0.3839(6) 0.8525(4) 0.0470(16) Uani 1 1 d .
H30A H 0.6856 0.3968 0.8141 0.070 Uiso 1 1 calc R
H30B H 0.5653 0.3170 0.8270 0.070 Uiso 1 1 calc R
H30C H 0.6984 0.3607 0.8993 0.070 Uiso 1 1 calc R
C25 C 0.4301(6) 0.6565(5) 0.8482(3) 0.0326(11) Uani 1 1 d .
C8 C 0.7067(6) 0.0373(6) 0.3443(4) 0.0374(12) Uani 1 1 d .
H8 H 0.7639 0.0037 0.3156 0.045 Uiso 1 1 calc R
C27 C 0.5792(7) 0.6747(6) 0.9819(3) 0.0433(14) Uani 1 1 d .
H27 H 0.6122 0.7186 1.0359 0.052 Uiso 1 1 calc R
C26 C 0.4795(7) 0.7191(6) 0.9282(4) 0.0386(13) Uani 1 1 d .
H26 H 0.4445 0.7926 0.9459 0.046 Uiso 1 1 calc R
C9 C 0.5907(6) -0.0346(6) 0.3409(4) 0.0359(12) Uani 1 1 d .
H9 H 0.5690 -0.1169 0.3099 0.043 Uiso 1 1 calc R
C40 C -0.0146(7) 0.1262(6) 0.2672(4) 0.0450(15) Uani 1 1 d .
H40A H -0.0170 0.1389 0.3228 0.068 Uiso 1 1 calc R
H40B H -0.0959 0.1494 0.2333 0.068 Uiso 1 1 calc R
H40C H 0.0614 0.1782 0.2644 0.068 Uiso 1 1 calc R
C36 C -0.0631(7) -0.1901(7) 0.1316(4) 0.0447(15) Uani 1 1 d .
H36 H -0.1118 -0.2288 0.0782 0.054 Uiso 1 1 calc R
C31 C 0.3258(7) 0.7044(7) 0.7880(4) 0.0450(15) Uani 1 1 d .
H31A H 0.3617 0.7260 0.7463 0.067 Uiso 1 1 calc R
H31B H 0.2970 0.7787 0.8148 0.067 Uiso 1 1 calc R
H31C H 0.2504 0.6400 0.7636 0.067 Uiso 1 1 calc R
C35 C -0.0773(6) -0.0679(7) 0.1618(4) 0.0426(14) Uani 1 1 d .
H35 H -0.1392 -0.0251 0.1294 0.051 Uiso 1 1 calc R
C23 C 0.2728(7) 0.3684(7) 0.7940(4) 0.0421(14) Uani 1 1 d .
H23A H 0.3417 0.3914 0.8457 0.063 Uiso 1 1 calc R
H23B H 0.2428 0.2792 0.7833 0.063 Uiso 1 1 calc R
H23C H 0.1984 0.4162 0.7954 0.063 Uiso 1 1 calc R
C39 C 0.1902(7) -0.2681(6) 0.3111(4) 0.0398(13) Uani 1 1 d .
H39A H 0.2807 -0.2412 0.3130 0.060 Uiso 1 1 calc R
H39B H 0.1697 -0.3577 0.2892 0.060 Uiso 1 1 calc R
H39C H 0.1815 -0.2503 0.3653 0.060 Uiso 1 1 calc R
C32 C 0.2441(5) 0.0696(5) 0.3785(3) 0.0253(9) Uani 1 1 d .
H32 H 0.2656 0.0882 0.3330 0.030 Uiso 1 1 calc R
Cl7 Cl 0.0308(12) 0.1868(6) 0.0789(4) 0.260(6) Uani 1 1 d .
Cl5 Cl 0.0170(6) 0.4087(4) 0.1955(3) 0.1296(15) Uani 1 1 d .
Cl6 Cl 0.0197(6) 0.4331(5) 0.0355(3) 0.1475(17) Uani 1 1 d .
C42 C 0.0690(13) 0.3406(12) 0.1145(7) 0.084(3) Uani 1 1 d .
H42 H 0.1676 0.3546 0.1339 0.100 Uiso 1 1 calc R
Cl2 Cl 0.28437(18) 0.94353(18) 0.17305(11) 0.0515(4) Uani 1 1 d .
Cl3 Cl 0.5240(2) 0.9570(2) 0.12604(14) 0.0625(5) Uani 1 1 d .
C41 C 0.3749(8) 1.0237(7) 0.1253(4) 0.0494(16) Uani 1 1 d .
H41 H 0.3965 1.1129 0.1535 0.059 Uiso 1 1 calc R
Cl4 Cl 0.2841(3) 1.0152(4) 0.02495(17) 0.1111(13) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9990 1.0070 '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_3
C1 Pd1 N1 82.38(19) .
C1 Pd1 N2 167.25(19) .
N1 Pd1 N2 90.44(17) .
C1 Pd1 Cl1 93.17(16) .
N1 Pd1 Cl1 173.29(12) .
N2 Pd1 Cl1 94.83(13) .
C13 N1 C21 119.8(4) .
C13 N1 Pd1 113.5(3) .
C21 N1 Pd1 125.9(3) .
C32 N3 C33 117.8(4) .
C22 N2 C24 117.5(4) .
C22 N2 Pd1 124.7(3) .
C24 N2 Pd1 117.0(3) .
C15 C12 C13 116.6(4) .
C15 C12 C11 125.9(5) .
C13 C12 C11 117.4(4) .
C2 C1 C14 117.1(5) .
C2 C1 Pd1 130.6(4) .
C14 C1 Pd1 112.1(4) .
C10 C11 C6 118.9(5) .
C10 C11 C12 120.7(5) .
C6 C11 C12 120.3(5) .
C27 C28 C29 120.7(6) .
C27 C28 H28 119.7 .
C29 C28 H28 119.7 .
C33 C38 C37 118.8(5) .
C33 C38 C39 119.8(5) .
C37 C38 C39 121.3(5) .
C7 C6 C11 118.6(5) .
C7 C6 C5 122.0(5) .
C11 C6 C5 119.3(5) .
N1 C13 C12 123.3(4) .
N1 C13 C14 115.5(4) .
C12 C13 C14 121.1(4) .
C38 C33 C34 121.6(5) .
C38 C33 N3 118.3(5) .
C34 C33 N3 120.0(5) .
C17 C16 C21 119.3(5) .
C17 C16 C15 121.5(5) .
C21 C16 C15 119.3(4) .
C14 C5 C4 116.7(5) .
C14 C5 C6 119.6(5) .
C4 C5 C6 123.7(5) .
C18 C17 C16 120.6(5) .
C18 C17 H17 119.7 .
C16 C17 H17 119.7 .
C19 C20 C21 117.8(5) .
C19 C20 C22 116.3(5) .
C21 C20 C22 125.7(5) .
C5 C14 C1 124.1(5) .
C5 C14 C13 119.8(5) .
C1 C14 C13 116.1(4) .
C20 C19 C18 122.7(5) .
C20 C19 H19 118.7 .
C18 C19 H19 118.7 .
C12 C15 C16 119.4(4) .
C12 C15 C32 118.3(4) .
C16 C15 C32 121.6(4) .
C4 C3 C2 122.2(5) .
C4 C3 H3 118.9 .
C2 C3 H3 118.9 .
C3 C2 C1 119.6(5) .
C3 C2 H2 120.2 .
C1 C2 H2 120.2 .
C9 C10 C11 121.0(5) .
C9 C10 H10 119.5 .
C11 C10 H10 119.5 .
C29 C24 C25 122.1(5) .
C29 C24 N2 120.5(5) .
C25 C24 N2 117.4(5) .
C17 C18 C19 119.8(5) .
C17 C18 H18 120.1 .
C19 C18 H18 120.1 .
C35 C34 C33 117.6(5) .
C35 C34 C40 120.1(6) .
C33 C34 C40 122.3(5) .
C24 C29 C28 118.3(5) .
C24 C29 C30 120.9(5) .
C28 C29 C30 120.8(5) .
N2 C22 C20 123.3(5) .
N2 C22 C23 121.1(5) .
C20 C22 C23 115.6(5) .
C8 C7 C6 122.0(5) .
C8 C7 H7 119.0 .
C6 C7 H7 119.0 .
C36 C37 C38 120.6(6) .
C36 C37 H37 119.7 .
C38 C37 H37 119.7 .
N1 C21 C16 119.4(4) .
N1 C21 C20 121.5(4) .
C16 C21 C20 119.1(4) .
C3 C4 C5 120.3(5) .
C3 C4 H4 119.8 .
C5 C4 H4 119.8 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C26 C25 C24 117.6(5) .
C26 C25 C31 121.8(5) .
C24 C25 C31 120.6(5) .
C7 C8 C9 119.9(5) .
C7 C8 H8 120.0 .
C9 C8 H8 120.0 .
C28 C27 C26 120.8(5) .
C28 C27 H27 119.6 .
C26 C27 H27 119.6 .
C27 C26 C25 120.6(5) .
C27 C26 H26 119.7 .
C25 C26 H26 119.7 .
C10 C9 C8 119.4(6) .
C10 C9 H9 120.3 .
C8 C9 H9 120.3 .
C34 C40 H40A 109.5 .
C34 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C34 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C37 C36 C35 119.8(6) .
C37 C36 H36 120.1 .
C35 C36 H36 120.1 .
C25 C31 H31A 109.5 .
C25 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C25 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C36 C35 C34 121.5(6) .
C36 C35 H35 119.2 .
C34 C35 H35 119.2 .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C38 C39 H39A 109.5 .
C38 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C38 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
N3 C32 C15 124.7(4) .
N3 C32 H32 117.7 .
C15 C32 H32 117.7 .
C42 Cl6 Cl6 168.9(6) 2_565
Cl7 C42 Cl5 118.7(7) .
Cl7 C42 Cl6 112.8(7) .
Cl5 C42 Cl6 107.8(7) .
Cl7 C42 H42 105.5 .
Cl5 C42 H42 105.5 .
Cl6 C42 H42 105.5 .
Cl2 C41 Cl4 110.4(4) .
Cl2 C41 Cl3 110.6(4) .
Cl4 C41 Cl3 107.6(4) .
Cl2 C41 H41 109.4 .
Cl4 C41 H41 109.4 .
Cl3 C41 H41 109.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 1.979(5) .
Pd1 N1 2.028(4) .
Pd1 N2 2.123(4) .
Pd1 Cl1 2.3100(17) .
N1 C13 1.349(6) .
N1 C21 1.376(6) .
N3 C32 1.264(7) .
N3 C33 1.424(6) .
N2 C22 1.294(7) .
N2 C24 1.438(6) .
C12 C15 1.402(7) .
C12 C13 1.420(7) .
C12 C11 1.455(7) .
C1 C2 1.407(7) .
C1 C14 1.413(7) .
C11 C10 1.405(8) .
C11 C6 1.423(7) .
C28 C27 1.377(9) .
C28 C29 1.401(8) .
C28 H28 0.9500 .
C38 C33 1.390(8) .
C38 C37 1.402(8) .
C38 C39 1.518(8) .
C6 C7 1.399(7) .
C6 C5 1.460(8) .
C13 C14 1.436(7) .
C33 C34 1.403(7) .
C16 C17 1.422(7) .
C16 C21 1.429(7) .
C16 C15 1.428(7) .
C5 C14 1.404(7) .
C5 C4 1.415(7) .
C17 C18 1.363(7) .
C17 H17 0.9500 .
C20 C19 1.383(7) .
C20 C21 1.442(7) .
C20 C22 1.488(7) .
C19 C18 1.405(8) .
C19 H19 0.9500 .
C15 C32 1.489(7) .
C3 C4 1.380(9) .
C3 C2 1.402(8) .
C3 H3 0.9500 .
C2 H2 0.9500 .
C10 C9 1.390(8) .
C10 H10 0.9500 .
C24 C29 1.386(8) .
C24 C25 1.415(7) .
C18 H18 0.9500 .
C34 C35 1.395(8) .
C34 C40 1.484(9) .
C29 C30 1.499(8) .
C22 C23 1.516(7) .
C7 C8 1.366(9) .
C7 H7 0.9500 .
C37 C36 1.374(10) .
C37 H37 0.9500 .
C4 H4 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C25 C26 1.400(8) .
C25 C31 1.498(8) .
C8 C9 1.406(9) .
C8 H8 0.9500 .
C27 C26 1.386(9) .
C27 H27 0.9500 .
C26 H26 0.9500 .
C9 H9 0.9500 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C36 C35 1.389(10) .
C36 H36 0.9500 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C35 H35 0.9500 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C32 H32 0.9500 .
Cl7 C42 1.679(13) .
Cl5 C42 1.748(12) .
Cl6 C42 1.846(13) .
Cl6 Cl6 2.085(12) 2_565
C42 H42 1.0000 .
Cl2 C41 1.744(7) .
Cl3 C41 1.784(9) .
C41 Cl4 1.752(8) .
C41 H41 1.0000 .
