#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:20:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178646 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/57/4075730.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_4075730
loop_
_publ_author_name
'Liang, Lan-Chang'
'Chien, Pin-Shu'
'Huang, Mei-Hui'
_publ_section_title
;
 Catalytic Suzuki Coupling Reactions by Amido Phosphine Complexes of
 Palladium
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              353
_journal_paper_doi               10.1021/om0492395
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C50 H60 Cl1 N1 O1 P2 Pd1'
_chemical_formula_sum            'C50 H68 Cl N O P2 Pd'
_chemical_formula_weight         902.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                71.3020(10)
_cell_angle_beta                 87.0860(10)
_cell_angle_gamma                70.0730(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2600(2)
_cell_length_b                   12.8040(2)
_cell_length_c                   19.6340(3)
_cell_measurement_reflns_used    57283
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     2291.94(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28649
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.9168
_exptl_absorpt_correction_T_min  0.8296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.829
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       0.0312(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0705P)²+0.4387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                7125
_reflns_number_total             8076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0492395si20041002_070617.cif
_cod_data_source_block           '[NP]PdCl(PCy3)'
_cod_database_code               4075730
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 0.20215(2) 0.718269(17) 0.232801(11) 0.01417(12) Uani 1 1 d .
Cl1 Cl -0.01362(7) 0.68899(6) 0.24513(4) 0.01870(18) Uani 1 1 d .
P1 P 0.39141(8) 0.77263(6) 0.21981(4) 0.01495(19) Uani 1 1 d .
P2 P 0.30372(8) 0.52404(6) 0.23849(4) 0.01602(19) Uani 1 1 d .
O1 O 0.5138(3) 0.0796(2) 0.43310(14) 0.0394(6) Uani 1 1 d .
N1 N 0.1023(2) 0.8944(2) 0.22212(13) 0.0151(5) Uani 1 1 d .
C1 C -0.0392(3) 0.9388(2) 0.23771(16) 0.0179(7) Uani 1 1 d .
C2 C -0.1449(3) 0.9830(2) 0.18232(17) 0.0196(7) Uani 1 1 d .
C3 C -0.1122(3) 0.9771(3) 0.10696(17) 0.0224(7) Uani 1 1 d .
H3 H -0.0177 0.9255 0.1104 0.027 Uiso 1 1 d R
C4 C -0.1266(4) 1.0978(3) 0.0541(2) 0.0338(8) Uani 1 1 d .
H4A H -0.1047 1.0913 0.0071 0.041 Uiso 1 1 d R
H4B H -0.0638 1.1278 0.0697 0.041 Uiso 1 1 d R
H4C H -0.2202 1.1502 0.0520 0.041 Uiso 1 1 d R
C5 C -0.2007(4) 0.9214(3) 0.08022(19) 0.0312(8) Uani 1 1 d .
H5A H -0.1771 0.9189 0.0327 0.037 Uiso 1 1 d R
H5B H -0.2967 0.9683 0.0790 0.037 Uiso 1 1 d R
H5C H -0.1853 0.8431 0.1122 0.037 Uiso 1 1 d R
C6 C -0.2809(3) 1.0321(3) 0.19836(18) 0.0215(7) Uani 1 1 d .
H6 H -0.3546 1.0659 0.1612 0.026 Uiso 1 1 d R
C7 C -0.3138(3) 1.0339(3) 0.26739(19) 0.0255(7) Uani 1 1 d .
H7 H -0.4086 1.0680 0.2773 0.031 Uiso 1 1 d R
C8 C -0.2092(3) 0.9873(3) 0.32157(18) 0.0239(7) Uani 1 1 d .
H8 H -0.2316 0.9866 0.3698 0.029 Uiso 1 1 d R
C9 C -0.0703(3) 0.9405(3) 0.30784(17) 0.0200(7) Uani 1 1 d .
C10 C 0.0432(3) 0.8880(3) 0.36819(17) 0.0226(7) Uani 1 1 d .
H10 H 0.1295 0.8816 0.3455 0.027 Uiso 1 1 d R
C11 C 0.0478(4) 0.7661(3) 0.41369(18) 0.0309(8) Uani 1 1 d .
H11A H 0.1206 0.7334 0.4512 0.037 Uiso 1 1 d R
H11B H 0.0643 0.7161 0.3844 0.037 Uiso 1 1 d R
H11C H -0.0399 0.7721 0.4347 0.037 Uiso 1 1 d R
C12 C 0.0309(4) 0.9650(3) 0.4152(2) 0.0345(9) Uani 1 1 d .
H12A H 0.1056 0.9276 0.4520 0.041 Uiso 1 1 d R
H12B H -0.0563 0.9760 0.4372 0.041 Uiso 1 1 d R
H12C H 0.0351 1.0398 0.3860 0.041 Uiso 1 1 d R
C13 C 0.1720(3) 0.9710(3) 0.20488(16) 0.0163(6) Uani 1 1 d .
C14 C 0.1104(3) 1.0933(3) 0.19393(17) 0.0200(7) Uani 1 1 d .
H14 H 0.0132 1.1257 0.2004 0.024 Uiso 1 1 d R
C15 C 0.1886(3) 1.1657(3) 0.17469(17) 0.0212(7) Uani 1 1 d .
H15 H 0.1454 1.2483 0.1669 0.025 Uiso 1 1 d R
C16 C 0.3306(3) 1.1232(3) 0.16558(17) 0.0226(7) Uani 1 1 d .
H16 H 0.3824 1.1758 0.1522 0.027 Uiso 1 1 d R
C17 C 0.3937(3) 1.0042(3) 0.17724(17) 0.0208(7) Uani 1 1 d .
H17 H 0.4912 0.9725 0.1712 0.025 Uiso 1 1 d R
C18 C 0.3162(3) 0.9299(3) 0.19678(16) 0.0168(6) Uani 1 1 d .
C19 C 0.5000(3) 0.7245(3) 0.30266(16) 0.0185(7) Uani 1 1 d .
C20 C 0.4452(3) 0.6831(3) 0.36836(17) 0.0218(7) Uani 1 1 d .
H20 H 0.3544 0.6773 0.3683 0.026 Uiso 1 1 d R
C21 C 0.5213(4) 0.6525(3) 0.43249(18) 0.0297(8) Uani 1 1 d .
H21 H 0.4837 0.6244 0.4777 0.036 Uiso 1 1 d R
C22 C 0.6527(4) 0.6617(3) 0.43119(19) 0.0334(8) Uani 1 1 d .
H22 H 0.7070 0.6379 0.4754 0.040 Uiso 1 1 d R
C23 C 0.7061(4) 0.7049(3) 0.36667(19) 0.0280(8) Uani 1 1 d .
H23 H 0.7957 0.7134 0.3660 0.034 Uiso 1 1 d R
C24 C 0.6298(3) 0.7374(3) 0.30215(18) 0.0233(7) Uani 1 1 d .
H24 H 0.6663 0.7678 0.2570 0.028 Uiso 1 1 d R
C25 C 0.5089(3) 0.7494(3) 0.14901(16) 0.0176(6) Uani 1 1 d .
C26 C 0.6427(3) 0.6643(3) 0.16128(17) 0.0196(7) Uani 1 1 d .
H26 H 0.6782 0.6158 0.2096 0.023 Uiso 1 1 d R
C27 C 0.7238(3) 0.6508(3) 0.10462(18) 0.0256(7) Uani 1 1 d .
H27 H 0.8141 0.5911 0.1137 0.031 Uiso 1 1 d R
C28 C 0.6752(4) 0.7218(3) 0.03453(19) 0.0286(8) Uani 1 1 d .
H28 H 0.7331 0.7128 -0.0046 0.034 Uiso 1 1 d R
C29 C 0.5435(3) 0.8060(3) 0.02171(17) 0.0267(8) Uani 1 1 d .
H29 H 0.5097 0.8555 -0.0266 0.032 Uiso 1 1 d R
C30 C 0.4606(3) 0.8198(3) 0.07830(16) 0.0209(7) Uani 1 1 d .
H30 H 0.3690 0.8778 0.0690 0.025 Uiso 1 1 d R
C31 C 0.4937(3) 0.4548(3) 0.26287(18) 0.0225(7) Uani 1 1 d .
H31 H 0.5298 0.5170 0.2409 0.027 Uiso 1 1 d R
C32 C 0.5253(3) 0.4129(3) 0.34484(18) 0.0246(7) Uani 1 1 d .
H32A H 0.4746 0.4747 0.3637 0.030 Uiso 1 1 d R
H32B H 0.4972 0.3460 0.3664 0.030 Uiso 1 1 d R
C33 C 0.6808(3) 0.3776(3) 0.3634(2) 0.0335(9) Uani 1 1 d .
H33A H 0.7096 0.4445 0.3433 0.040 Uiso 1 1 d R
H33B H 0.6973 0.3496 0.4149 0.040 Uiso 1 1 d R
C34 C 0.7626(3) 0.2802(3) 0.3331(2) 0.0383(10) Uani 1 1 d .
H34A H 0.8603 0.2619 0.3422 0.046 Uiso 1 1 d R
H34B H 0.7385 0.2113 0.3557 0.046 Uiso 1 1 d R
C35 C 0.7320(3) 0.3165(3) 0.2520(2) 0.0351(9) Uani 1 1 d .
H35A H 0.7636 0.3809 0.2283 0.042 Uiso 1 1 d R
H35B H 0.7789 0.2519 0.2348 0.042 Uiso 1 1 d R
C36 C 0.5758(3) 0.3566(3) 0.23220(19) 0.0270(8) Uani 1 1 d .
H36A H 0.5434 0.2915 0.2511 0.032 Uiso 1 1 d R
H36B H 0.5603 0.3863 0.1807 0.032 Uiso 1 1 d R
C37 C 0.2795(3) 0.5087(3) 0.14966(16) 0.0195(7) Uani 1 1 d .
H37 H 0.3314 0.4288 0.1532 0.023 Uiso 1 1 d R
C38 C 0.3360(3) 0.5902(3) 0.08921(17) 0.0215(7) Uani 1 1 d .
H38A H 0.2835 0.6702 0.0853 0.026 Uiso 1 1 d R
H38B H 0.4321 0.5741 0.1010 0.026 Uiso 1 1 d R
C39 C 0.3213(3) 0.5712(3) 0.01708(18) 0.0266(7) Uani 1 1 d .
H39A H 0.3507 0.6262 -0.0206 0.032 Uiso 1 1 d R
H39B H 0.3783 0.4927 0.0201 0.032 Uiso 1 1 d R
C40 C 0.1712(4) 0.5895(3) -0.00250(18) 0.0283(8) Uani 1 1 d .
H40A H 0.1144 0.6702 -0.0116 0.034 Uiso 1 1 d R
H40B H 0.1686 0.5683 -0.0450 0.034 Uiso 1 1 d R
C41 C 0.1143(4) 0.5115(3) 0.05792(18) 0.0268(8) Uani 1 1 d .
H41A H 0.0175 0.5299 0.0463 0.032 Uiso 1 1 d R
H41B H 0.1635 0.4302 0.0638 0.032 Uiso 1 1 d R
C42 C 0.1272(3) 0.5313(3) 0.12948(17) 0.0230(7) Uani 1 1 d .
H42A H 0.0936 0.4784 0.1663 0.028 Uiso 1 1 d R
H42B H 0.0726 0.6108 0.1257 0.028 Uiso 1 1 d R
C43 C 0.2147(3) 0.4293(3) 0.29830(16) 0.0179(6) Uani 1 1 d .
H43 H 0.1229 0.4645 0.2750 0.022 Uiso 1 1 d R
C44 C 0.2705(3) 0.2994(3) 0.30307(17) 0.0214(7) Uani 1 1 d .
H44A H 0.2865 0.2935 0.2556 0.026 Uiso 1 1 d R
H44B H 0.3564 0.2616 0.3322 0.026 Uiso 1 1 d R
C45 C 0.1659(3) 0.2415(3) 0.33844(17) 0.0246(7) Uani 1 1 d .
H45A H 0.0815 0.2782 0.3080 0.029 Uiso 1 1 d R
H45B H 0.2018 0.1593 0.3440 0.029 Uiso 1 1 d R
C46 C 0.1323(4) 0.2559(3) 0.41198(18) 0.0272(8) Uani 1 1 d .
H46A H 0.0599 0.2251 0.4307 0.033 Uiso 1 1 d R
H46B H 0.2142 0.2138 0.4441 0.033 Uiso 1 1 d R
C47 C 0.0848(3) 0.3845(3) 0.40819(17) 0.0241(7) Uani 1 1 d .
H47A H -0.0015 0.4266 0.3796 0.029 Uiso 1 1 d R
H47B H 0.0720 0.3898 0.4559 0.029 Uiso 1 1 d R
C48 C 0.1914(3) 0.4405(3) 0.37367(16) 0.0212(7) Uani 1 1 d .
H48A H 0.2776 0.4002 0.4025 0.025 Uiso 1 1 d R
H48B H 0.1590 0.5218 0.3704 0.025 Uiso 1 1 d R
C49 C 0.4964(4) -0.0282(3) 0.4376(2) 0.0415(10) Uani 1 1 d .
H49A H 0.4454 -0.0187 0.3951 0.050 Uiso 1 1 d R
H49B H 0.5854 -0.0887 0.4425 0.050 Uiso 1 1 d R
C50 C 0.5823(4) 0.0672(3) 0.4979(2) 0.0400(9) Uani 1 1 d .
H50A H 0.6750 0.0116 0.5036 0.048 Uiso 1 1 d R
H50B H 0.5860 0.1423 0.4953 0.048 Uiso 1 1 d 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'
Pd Pd -0.9988 1.0072 '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'
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'
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
N1 Pd1 P1 82.09(7) .
N1 Pd1 P2 176.26(7) .
P1 Pd1 P2 100.04(3) .
N1 Pd1 Cl1 89.86(7) .
P1 Pd1 Cl1 171.94(3) .
P2 Pd1 Cl1 88.01(3) .
C18 P1 C25 104.49(14) .
C18 P1 C19 105.13(13) .
C25 P1 C19 106.76(14) .
C18 P1 Pd1 102.34(10) .
C25 P1 Pd1 121.38(10) .
C19 P1 Pd1 114.91(10) .
C43 P2 C37 102.63(14) .
C43 P2 C31 108.64(14) .
C37 P2 C31 105.37(14) .
C43 P2 Pd1 112.21(10) .
C37 P2 Pd1 109.96(10) .
C31 P2 Pd1 116.87(10) .
C49 O1 C50 109.9(3) .
C13 N1 C1 116.5(2) .
C13 N1 Pd1 121.22(19) .
C1 N1 Pd1 122.07(18) .
C9 C1 C2 121.2(3) .
C9 C1 N1 119.1(3) .
C2 C1 N1 119.7(3) .
C6 C2 C1 118.2(3) .
C6 C2 C3 120.5(3) .
C1 C2 C3 121.4(3) .
C2 C3 C4 111.1(3) .
C2 C3 C5 112.2(3) .
C4 C3 C5 111.0(3) .
C7 C6 C2 121.4(3) .
C8 C7 C6 119.7(3) .
C7 C8 C9 121.3(3) .
C8 C9 C1 118.3(3) .
C8 C9 C10 120.6(3) .
C1 C9 C10 121.1(3) .
C11 C10 C9 110.4(3) .
C11 C10 C12 110.8(3) .
C9 C10 C12 113.6(3) .
N1 C13 C18 119.4(3) .
N1 C13 C14 124.6(3) .
C18 C13 C14 116.0(3) .
C15 C14 C13 120.9(3) .
C14 C15 C16 122.1(3) .
C17 C16 C15 118.3(3) .
C16 C17 C18 120.3(3) .
C17 C18 C13 122.5(3) .
C17 C18 P1 123.5(2) .
C13 C18 P1 113.9(2) .
C20 C19 C24 119.6(3) .
C20 C19 P1 118.3(2) .
C24 C19 P1 121.8(2) .
C21 C20 C19 119.9(3) .
C20 C21 C22 119.9(3) .
C23 C22 C21 120.5(3) .
C22 C23 C24 120.0(3) .
C23 C24 C19 120.0(3) .
C30 C25 C26 118.6(3) .
C30 C25 P1 117.3(2) .
C26 C25 P1 124.1(2) .
C27 C26 C25 120.5(3) .
C26 C27 C28 120.5(3) .
C29 C28 C27 119.6(3) .
C30 C29 C28 120.4(3) .
C29 C30 C25 120.4(3) .
C36 C31 C32 109.8(3) .
C36 C31 P2 117.4(2) .
C32 C31 P2 111.6(2) .
C33 C32 C31 111.1(3) .
C34 C33 C32 109.7(3) .
C33 C34 C35 111.7(3) .
C34 C35 C36 111.8(3) .
C35 C36 C31 110.7(3) .
C42 C37 C38 109.5(3) .
C42 C37 P2 112.9(2) .
C38 C37 P2 111.5(2) .
C39 C38 C37 110.4(3) .
C40 C39 C38 111.9(3) .
C41 C40 C39 110.6(3) .
C40 C41 C42 111.6(3) .
C41 C42 C37 110.7(3) .
C48 C43 C44 110.3(2) .
C48 C43 P2 115.8(2) .
C44 C43 P2 116.2(2) .
C45 C44 C43 109.3(2) .
C46 C45 C44 111.8(3) .
C45 C46 C47 111.8(3) .
C48 C47 C46 110.9(3) .
C47 C48 C43 109.3(2) .
O1 C49 C50 110.9(3) 2_656
O1 C50 C49 111.1(3) 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.079(2) .
Pd1 P1 2.2532(8) .
Pd1 P2 2.3131(8) .
Pd1 Cl1 2.3565(7) .
P1 C18 1.802(3) .
P1 C25 1.823(3) .
P1 C19 1.828(3) .
P2 C43 1.848(3) .
P2 C37 1.854(3) .
P2 C31 1.860(3) .
O1 C49 1.426(5) .
O1 C50 1.422(5) .
N1 C13 1.352(4) .
N1 C1 1.424(4) .
C1 C9 1.403(4) .
C1 C2 1.409(4) .
C2 C6 1.388(4) .
C2 C3 1.521(4) .
C3 C4 1.523(5) .
C3 C5 1.529(4) .
C6 C7 1.385(5) .
C7 C8 1.383(5) .
C8 C9 1.394(4) .
C9 C10 1.520(4) .
C10 C11 1.516(5) .
C10 C12 1.524(4) .
C13 C18 1.411(4) .
C13 C14 1.421(4) .
C14 C15 1.377(4) .
C15 C16 1.396(4) .
C16 C17 1.383(4) .
C17 C18 1.392(4) .
C19 C20 1.397(4) .
C19 C24 1.396(4) .
C20 C21 1.387(4) .
C21 C22 1.392(5) .
C22 C23 1.378(5) .
C23 C24 1.390(4) .
C25 C30 1.396(4) .
C25 C26 1.406(4) .
C26 C27 1.375(4) .
C27 C28 1.389(5) .
C28 C29 1.385(5) .
C29 C30 1.385(4) .
C31 C36 1.538(4) .
C31 C32 1.538(5) .
C32 C33 1.531(4) .
C33 C34 1.526(5) .
C34 C35 1.525(5) .
C35 C36 1.536(4) .
C37 C42 1.538(4) .
C37 C38 1.543(4) .
C38 C39 1.535(4) .
C39 C40 1.527(5) .
C40 C41 1.521(5) .
C41 C42 1.525(4) .
C43 C48 1.531(4) .
C43 C44 1.536(4) .
C44 C45 1.523(4) .
C45 C46 1.521(4) .
C46 C47 1.527(4) .
C47 C48 1.522(4) .
C49 C50 1.508(5) 2_656
C50 C49 1.508(5) 2_656
