#------------------------------------------------------------------------------
#$Date: 2016-03-21 12:56:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178689 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/00/4080094.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_4080094
loop_
_publ_author_name
'Garc\?ía-López, José-Antonio'
'Oliva-Madrid, Mar\?ía-José'
'Saura-Llamas, Isabel'
'Bautista, Delia'
'Vicente, José'
_publ_section_title
;
 Room-Temperature Isolation of Palladium(II) Organocarbonyl Intermediates
 in the Synthesis of Eight-Membered Lactams after Alkyne/CO Sequential
 Insertions
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1094
_journal_paper_doi               10.1021/om301241n
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C51 H55 Cl2 N2 Pd2'
_chemical_formula_weight         979.67
_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                 106.818(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8315(13)
_cell_length_b                   16.5743(15)
_cell_length_c                   18.7171(17)
_cell_measurement_reflns_used    6668
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      2.27
_cell_volume                     4404.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω-scan
_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    0.0273
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53448
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_correction_T_min  0.8182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.695
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment
'NH2 free with SADI, rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         10774
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0373
_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)+(0.0416P)²+6.2752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                9949
_reflns_number_total             10774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301241n_si_002.cif
_cod_data_source_block           jah301s
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               4080094
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
Pd1 Pd 0.318955(14) 0.399534(11) 0.094223(11) 0.01657(6) Uani 1 1 d .
Pd2 Pd 0.156813(13) 0.544389(11) 0.033760(10) 0.01355(6) Uani 1 1 d .
Cl1 Cl 0.15830(4) 0.40725(4) 0.08534(4) 0.01945(13) Uani 1 1 d .
Cl2 Cl 0.28940(5) 0.50521(4) -0.00328(4) 0.02104(13) Uani 1 1 d .
N1 N 0.46237(17) 0.38800(15) 0.10670(14) 0.0212(5) Uani 1 1 d D
H01A H 0.490(2) 0.3754(18) 0.1500(14) 0.013(7) Uiso 1 1 d D
H01B H 0.483(2) 0.4331(16) 0.1009(18) 0.024(9) Uiso 1 1 d D
N2 N 0.03718(16) 0.57809(14) 0.06318(12) 0.0177(4) Uani 1 1 d D
H02A H 0.003(2) 0.5333(18) 0.056(2) 0.036(10) Uiso 1 1 d D
H02B H 0.005(2) 0.6159(16) 0.0313(16) 0.016(7) Uiso 1 1 d D
C1 C 0.29112(19) 0.22088(15) 0.07270(15) 0.0185(5) Uani 1 1 d .
C2 C 0.35552(19) 0.22619(15) 0.03086(15) 0.0193(5) Uani 1 1 d .
C3 C 0.3230(2) 0.20736(17) -0.04526(15) 0.0237(6) Uani 1 1 d .
H3 H 0.3657 0.2099 -0.0745 0.028 Uiso 1 1 calc R
C4 C 0.2307(2) 0.18517(17) -0.07913(16) 0.0264(6) Uani 1 1 d .
H4 H 0.2104 0.1737 -0.1311 0.032 Uiso 1 1 calc R
C5 C 0.1677(2) 0.17960(16) -0.03732(16) 0.0234(6) Uani 1 1 d .
H5 H 0.1041 0.1644 -0.0602 0.028 Uiso 1 1 calc R
C6 C 0.19884(19) 0.19654(16) 0.03855(15) 0.0202(5) Uani 1 1 d .
H6 H 0.1563 0.1914 0.0677 0.024 Uiso 1 1 calc R
C7 C 0.31941(18) 0.24122(15) 0.15450(14) 0.0172(5) Uani 1 1 d .
C8 C 0.33797(18) 0.31838(16) 0.17454(15) 0.0186(5) Uani 1 1 d .
C9 C 0.49697(19) 0.32957(17) 0.05896(16) 0.0218(5) Uani 1 1 d .
C10 C 0.45877(19) 0.24400(16) 0.06594(15) 0.0207(5) Uani 1 1 d .
H10A H 0.4951 0.2056 0.0445 0.025 Uiso 1 1 calc R
H10B H 0.4736 0.2315 0.1198 0.025 Uiso 1 1 calc R
C12 C 0.60475(19) 0.32652(18) 0.08766(18) 0.0280(6) Uani 1 1 d .
H12A H 0.6306 0.3798 0.0822 0.042 Uiso 1 1 calc R
H12B H 0.6285 0.2868 0.0587 0.042 Uiso 1 1 calc R
H12C H 0.6241 0.3110 0.1404 0.042 Uiso 1 1 calc R
C13 C 0.4654(2) 0.36106(18) -0.02078(16) 0.0266(6) Uani 1 1 d .
H13A H 0.3967 0.3668 -0.0369 0.040 Uiso 1 1 calc R
H13B H 0.4846 0.3230 -0.0537 0.040 Uiso 1 1 calc R
H13C H 0.4946 0.4137 -0.0230 0.040 Uiso 1 1 calc R
C21 C 0.32127(18) 0.17268(16) 0.20658(15) 0.0189(5) Uani 1 1 d .
C22 C 0.3541(2) 0.09736(17) 0.19257(16) 0.0244(6) Uani 1 1 d .
H22 H 0.3763 0.0901 0.1502 0.029 Uiso 1 1 calc R
C23 C 0.3548(2) 0.03206(18) 0.24040(18) 0.0330(7) Uani 1 1 d .
H23 H 0.3789 -0.0188 0.2313 0.040 Uiso 1 1 calc R
C24 C 0.3201(2) 0.0421(2) 0.30096(18) 0.0351(8) Uani 1 1 d .
H24 H 0.3196 -0.0021 0.3331 0.042 Uiso 1 1 calc R
C25 C 0.2859(2) 0.1166(2) 0.31483(16) 0.0305(7) Uani 1 1 d .
H25 H 0.2614 0.1230 0.3561 0.037 Uiso 1 1 calc R
C26 C 0.28744(19) 0.18114(17) 0.26892(15) 0.0223(5) Uani 1 1 d .
H26 H 0.2653 0.2322 0.2796 0.027 Uiso 1 1 calc R
C31 C 0.38027(19) 0.35234(15) 0.24977(15) 0.0200(5) Uani 1 1 d .
C32 C 0.4692(2) 0.32623(18) 0.29266(17) 0.0270(6) Uani 1 1 d .
H32 H 0.4988 0.2830 0.2749 0.032 Uiso 1 1 calc R
C33 C 0.5149(2) 0.3617(2) 0.36015(18) 0.0329(7) Uani 1 1 d .
H33 H 0.5754 0.3429 0.3880 0.039 Uiso 1 1 calc R
C34 C 0.4730(3) 0.4242(2) 0.38717(18) 0.0364(7) Uani 1 1 d .
H34 H 0.5045 0.4491 0.4334 0.044 Uiso 1 1 calc R
C35 C 0.3845(3) 0.45040(19) 0.34623(18) 0.0375(8) Uani 1 1 d .
H35 H 0.3549 0.4927 0.3653 0.045 Uiso 1 1 calc R
C36 C 0.3381(2) 0.41590(19) 0.27761(17) 0.0302(7) Uani 1 1 d .
H36 H 0.2780 0.4354 0.2497 0.036 Uiso 1 1 calc R
C41 C 0.25243(19) 0.68704(15) 0.11758(15) 0.0197(5) Uani 1 1 d .
C42 C 0.2037(2) 0.68135(16) 0.17138(15) 0.0231(6) Uani 1 1 d .
C43 C 0.2561(3) 0.6647(2) 0.24501(17) 0.0368(8) Uani 1 1 d .
H43 H 0.2251 0.6646 0.2829 0.044 Uiso 1 1 calc R
C44 C 0.3511(3) 0.6485(2) 0.26416(19) 0.0463(10) Uani 1 1 d .
H44 H 0.3847 0.6369 0.3145 0.056 Uiso 1 1 calc R
C45 C 0.3976(2) 0.6491(2) 0.2099(2) 0.0435(9) Uani 1 1 d .
H45 H 0.4623 0.6348 0.2221 0.052 Uiso 1 1 calc R
C46 C 0.3487(2) 0.67098(18) 0.13731(19) 0.0305(7) Uani 1 1 d .
H46 H 0.3814 0.6750 0.1007 0.037 Uiso 1 1 calc R
C47 C 0.20420(18) 0.71107(15) 0.03846(14) 0.0172(5) Uani 1 1 d .
C48 C 0.15717(18) 0.65376(15) -0.00803(14) 0.0168(5) Uani 1 1 d .
C49 C 0.0404(2) 0.61168(16) 0.13897(15) 0.0202(5) Uani 1 1 d .
C50 C 0.0987(2) 0.69063(17) 0.15295(16) 0.0236(6) Uani 1 1 d .
H50A H 0.0772 0.7248 0.1078 0.028 Uiso 1 1 calc R
H50B H 0.0845 0.7200 0.1945 0.028 Uiso 1 1 calc R
C51 C -0.0607(2) 0.63012(19) 0.13750(18) 0.0288(6) Uani 1 1 d .
H51A H -0.0871 0.6707 0.0990 0.043 Uiso 1 1 calc R
H51B H -0.0617 0.6509 0.1863 0.043 Uiso 1 1 calc R
H51C H -0.0984 0.5807 0.1262 0.043 Uiso 1 1 calc R
C52 C 0.0818(2) 0.54680(17) 0.19715(16) 0.0252(6) Uani 1 1 d .
H52A H 0.0426 0.4982 0.1858 0.038 Uiso 1 1 calc R
H52B H 0.0835 0.5668 0.2468 0.038 Uiso 1 1 calc R
H52C H 0.1459 0.5338 0.1962 0.038 Uiso 1 1 calc R
C61 C 0.21593(18) 0.79709(15) 0.01945(15) 0.0190(5) Uani 1 1 d .
C62 C 0.2253(2) 0.85655(17) 0.07413(16) 0.0231(6) Uani 1 1 d .
H62 H 0.2227 0.8417 0.1225 0.028 Uiso 1 1 calc R
C63 C 0.2385(2) 0.93724(18) 0.05885(17) 0.0289(6) Uani 1 1 d .
H63 H 0.2444 0.9768 0.0967 0.035 Uiso 1 1 calc R
C64 C 0.2430(2) 0.96004(17) -0.01091(19) 0.0314(7) Uani 1 1 d .
H64 H 0.2528 1.0150 -0.0212 0.038 Uiso 1 1 calc R
C65 C 0.2332(2) 0.90207(18) -0.06569(19) 0.0321(7) Uani 1 1 d .
H65 H 0.2357 0.9177 -0.1139 0.038 Uiso 1 1 calc R
C66 C 0.2198(2) 0.82138(17) -0.05150(16) 0.0243(6) Uani 1 1 d .
H66 H 0.2132 0.7825 -0.0899 0.029 Uiso 1 1 calc R
C71 C 0.10086(19) 0.66298(16) -0.08735(15) 0.0195(5) Uani 1 1 d .
C72 C 0.0213(2) 0.7121(2) -0.10584(18) 0.0307(7) Uani 1 1 d .
H72 H 0.0040 0.7408 -0.0679 0.037 Uiso 1 1 calc R
C73 C -0.0332(2) 0.7191(3) -0.1802(2) 0.0451(10) Uani 1 1 d .
H73 H -0.0878 0.7522 -0.1926 0.054 Uiso 1 1 calc R
C74 C -0.0085(3) 0.6785(2) -0.23540(18) 0.0454(10) Uani 1 1 d .
H74 H -0.0459 0.6834 -0.2858 0.054 Uiso 1 1 calc R
C75 C 0.0706(3) 0.6308(2) -0.21788(17) 0.0409(9) Uani 1 1 d .
H75 H 0.0885 0.6036 -0.2564 0.049 Uiso 1 1 calc R
C76 C 0.1248(2) 0.62206(18) -0.14370(16) 0.0286(6) Uani 1 1 d .
H76 H 0.1785 0.5878 -0.1318 0.034 Uiso 1 1 calc R
C91 C 0.0638(5) 0.0580(4) 0.1578(4) 0.0951(19) Uani 1 1 d .
H91A H 0.1265 0.0712 0.1536 0.143 Uiso 1 1 calc R
H91B H 0.0697 0.0374 0.2081 0.143 Uiso 1 1 calc R
H91C H 0.0245 0.1066 0.1489 0.143 Uiso 1 1 calc R
C92 C 0.0236(3) 0.0011(3) 0.1068(2) 0.0517(10) Uani 1 1 d .
H92A H -0.0398 -0.0122 0.1108 0.062 Uiso 1 1 calc R
H92B H 0.0622 -0.0486 0.1165 0.062 Uiso 1 1 calc R
C93 C 0.0158(3) 0.0321(2) 0.0289(2) 0.0493(10) Uani 1 1 d .
H93A H -0.0296 0.0774 0.0172 0.059 Uiso 1 1 calc R
H93B H 0.0779 0.0529 0.0276 0.059 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'
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
C8 Pd1 N1 86.32(10) .
C8 Pd1 Cl1 90.54(8) .
N1 Pd1 Cl1 176.86(7) .
C8 Pd1 Cl2 176.90(8) .
N1 Pd1 Cl2 96.03(7) .
Cl1 Pd1 Cl2 87.11(2) .
C48 Pd2 N2 87.63(10) .
C48 Pd2 Cl2 92.20(7) .
N2 Pd2 Cl2 178.24(6) .
C48 Pd2 Cl1 179.19(8) .
N2 Pd2 Cl1 93.18(6) .
Cl2 Pd2 Cl1 86.99(2) .
Pd1 Cl1 Pd2 88.39(2) .
Pd2 Cl2 Pd1 87.88(2) .
C9 N1 Pd1 120.38(18) .
C49 N2 Pd2 123.30(17) .
C6 C1 C2 120.0(2) .
C6 C1 C7 118.7(2) .
C2 C1 C7 121.3(2) .
C3 C2 C1 117.7(3) .
C3 C2 C10 119.6(2) .
C1 C2 C10 122.6(2) .
C4 C3 C2 122.0(3) .
C3 C4 C5 120.0(3) .
C4 C5 C6 119.0(3) .
C5 C6 C1 121.3(3) .
C8 C7 C21 125.5(2) .
C8 C7 C1 118.3(2) .
C21 C7 C1 116.2(2) .
C7 C8 C31 128.9(2) .
C7 C8 Pd1 117.7(2) .
C31 C8 Pd1 113.18(18) .
N1 C9 C13 107.5(2) .
N1 C9 C12 108.3(2) .
C13 C9 C12 110.4(2) .
N1 C9 C10 110.1(2) .
C13 C9 C10 112.4(2) .
C12 C9 C10 108.1(2) .
C2 C10 C9 119.5(2) .
C22 C21 C26 118.3(2) .
C22 C21 C7 120.1(2) .
C26 C21 C7 121.6(2) .
C21 C22 C23 120.6(3) .
C24 C23 C22 119.6(3) .
C23 C24 C25 120.2(3) .
C26 C25 C24 120.1(3) .
C25 C26 C21 121.0(3) .
C32 C31 C36 117.9(3) .
C32 C31 C8 119.9(2) .
C36 C31 C8 122.0(3) .
C33 C32 C31 121.7(3) .
C34 C33 C32 120.1(3) .
C33 C34 C35 119.3(3) .
C34 C35 C36 121.2(3) .
C35 C36 C31 119.9(3) .
C46 C41 C42 119.9(3) .
C46 C41 C47 118.1(3) .
C42 C41 C47 121.9(2) .
C43 C42 C41 117.7(3) .
C43 C42 C50 119.3(3) .
C41 C42 C50 122.9(2) .
C44 C43 C42 122.0(3) .
C43 C44 C45 119.9(3) .
C44 C45 C46 119.3(3) .
C45 C46 C41 120.9(3) .
C48 C47 C61 126.7(2) .
C48 C47 C41 117.6(2) .
C61 C47 C41 115.7(2) .
C47 C48 C71 127.8(2) .
C47 C48 Pd2 117.01(19) .
C71 C48 Pd2 115.15(18) .
N2 C49 C51 107.0(2) .
N2 C49 C52 107.9(2) .
C51 C49 C52 110.1(2) .
N2 C49 C50 109.5(2) .
C51 C49 C50 109.4(2) .
C52 C49 C50 112.7(2) .
C42 C50 C49 116.3(2) .
C62 C61 C66 117.9(2) .
C62 C61 C47 119.5(2) .
C66 C61 C47 122.6(2) .
C63 C62 C61 121.1(3) .
C64 C63 C62 120.4(3) .
C63 C64 C65 119.2(3) .
C64 C65 C66 121.2(3) .
C65 C66 C61 120.3(3) .
C76 C71 C72 118.9(3) .
C76 C71 C48 121.1(3) .
C72 C71 C48 120.0(3) .
C71 C72 C73 120.0(3) .
C74 C73 C72 120.4(3) .
C73 C74 C75 120.0(3) .
C74 C75 C76 120.2(3) .
C71 C76 C75 120.4(3) .
C91 C92 C93 109.8(4) .
C93 C93 C92 112.2(4) 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C8 1.976(3) .
Pd1 N1 2.080(2) .
Pd1 Cl1 2.3436(7) .
Pd1 Cl2 2.4754(7) .
Pd2 C48 1.975(2) .
Pd2 N2 2.081(2) .
Pd2 Cl2 2.3575(7) .
Pd2 Cl1 2.4671(6) .
N1 C9 1.505(4) .
N2 C49 1.512(3) .
C1 C6 1.392(4) .
C1 C2 1.402(4) .
C1 C7 1.504(4) .
C2 C3 1.401(4) .
C2 C10 1.511(4) .
C3 C4 1.382(4) .
C4 C5 1.384(4) .
C5 C6 1.389(4) .
C7 C8 1.339(4) .
C7 C21 1.492(3) .
C8 C31 1.477(4) .
C9 C13 1.522(4) .
C9 C12 1.533(4) .
C9 C10 1.547(4) .
C21 C22 1.392(4) .
C21 C26 1.404(4) .
C22 C23 1.403(4) .
C23 C24 1.384(5) .
C24 C25 1.386(5) .
C25 C26 1.377(4) .
C31 C32 1.399(4) .
C31 C36 1.400(4) .
C32 C33 1.380(4) .
C33 C34 1.378(5) .
C34 C35 1.385(5) .
C35 C36 1.392(5) .
C41 C46 1.393(4) .
C41 C42 1.403(4) .
C41 C47 1.500(4) .
C42 C43 1.400(4) .
C42 C50 1.501(4) .
C43 C44 1.377(6) .
C44 C45 1.382(6) .
C45 C46 1.391(5) .
C47 C48 1.340(4) .
C47 C61 1.492(3) .
C48 C71 1.486(4) .
C49 C51 1.524(4) .
C49 C52 1.527(4) .
C49 C50 1.548(4) .
C61 C62 1.399(4) .
C61 C66 1.404(4) .
C62 C63 1.393(4) .
C63 C64 1.379(5) .
C64 C65 1.382(4) .
C65 C66 1.389(4) .
C71 C76 1.384(4) .
C71 C72 1.392(4) .
C72 C73 1.398(5) .
C73 C74 1.368(6) .
C74 C75 1.374(6) .
C75 C76 1.396(4) .
C91 C92 1.351(8) .
C92 C93 1.518(5) .
C93 C93 1.493(9) 3
