#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:19:17 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/94/1549475.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_1549475
loop_
_publ_author_name
'Hooper, Thomas N.'
'Garçon, Martí'
'White, Andrew J. P.'
'Crimmin, Mark R.'
_publ_section_title
;
 Room temperature catalytic carbon-hydrogen bond alumination of
 unactivated arenes: mechanism and selectivity.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              5435
_journal_page_last               5440
_journal_paper_doi               10.1039/c8sc02072h
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C82 H126 Al2 N4 P2 Pd2'
_chemical_formula_sum            'C82 H126 Al2 N4 P2 Pd2'
_chemical_formula_weight         1496.56
_chemical_name_systematic        '[(Mes-BDIAl)HPd(PCy3)]2'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-13 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                110.488(4)
_cell_angle_beta                 112.313(4)
_cell_angle_gamma                100.712(4)
_cell_formula_units_Z            1
_cell_length_a                   12.8924(6)
_cell_length_b                   13.4295(6)
_cell_length_c                   13.7975(6)
_cell_measurement_reflns_used    5055
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.2280
_cell_measurement_theta_min      2.5320
_cell_volume                     1925.1(2)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11174
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_min         2.429
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       tablets
_exptl_crystal_F_000             794
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Benzene'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         7609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0265P)²+1.2829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6689
_reflns_number_total             7609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02072h4.cif
_cod_data_source_block           Pd2Al2
_cod_depositor_comments
'Adding full bibliography for 1549475--1549478.cif.'
_cod_original_cell_volume        1925.07(16)
_cod_database_code               1549475
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pd1 Pd 0.44374(2) 0.44234(2) 0.54747(2) 0.01441(6) Uani 1 1 d . .
Al1 Al 0.63625(7) 0.60483(6) 0.66006(6) 0.01461(16) Uani 1 1 d . .
H1 H 0.556(3) 0.523(2) 0.699(2) 0.026(7) Uiso 1 1 d . .
P1 P 0.31863(6) 0.32350(6) 0.58090(6) 0.01730(14) Uani 1 1 d . .
N1 N 0.79769(19) 0.61198(18) 0.75306(18) 0.0168(4) Uani 1 1 d . .
C1 C 0.8919(2) 0.7106(2) 0.8241(2) 0.0206(6) Uani 1 1 d . .
C2 C 0.8803(2) 0.8174(2) 0.8547(2) 0.0218(6) Uani 1 1 d . .
H2A H 0.9519 0.8819 0.8910 0.026 Uiso 1 1 calc R U
C3 C 0.7744(2) 0.8391(2) 0.8376(2) 0.0196(6) Uani 1 1 d . .
N3 N 0.66560(19) 0.75671(18) 0.77320(18) 0.0173(5) Uani 1 1 d . .
C4 C 1.0179(3) 0.7111(3) 0.8781(3) 0.0294(7) Uani 1 1 d . .
H4A H 1.0281 0.6822 0.9359 0.044 Uiso 1 1 calc R U
H4B H 1.0762 0.7894 0.9176 0.044 Uiso 1 1 calc R U
H4C H 1.0315 0.6621 0.8160 0.044 Uiso 1 1 calc R U
C5 C 0.7890(3) 0.9624(2) 0.8975(3) 0.0289(7) Uani 1 1 d . .
H5A H 0.7176 0.9739 0.8506 0.043 Uiso 1 1 calc R U
H5B H 0.8607 1.0114 0.9044 0.043 Uiso 1 1 calc R U
H5C H 0.7980 0.9820 0.9764 0.043 Uiso 1 1 calc R U
C6 C 0.8204(2) 0.5094(2) 0.7473(2) 0.0189(5) Uani 1 1 d . .
C7 C 0.8325(3) 0.4818(2) 0.8392(2) 0.0245(6) Uani 1 1 d . .
C8 C 0.8610(3) 0.3864(3) 0.8362(3) 0.0307(7) Uani 1 1 d . .
H8A H 0.8721 0.3688 0.8995 0.037 Uiso 1 1 calc R U
C9 C 0.8740(3) 0.3159(3) 0.7437(3) 0.0331(7) Uani 1 1 d . .
C10 C 0.8583(3) 0.3435(3) 0.6529(3) 0.0315(7) Uani 1 1 d . .
H10A H 0.8653 0.2952 0.5882 0.038 Uiso 1 1 calc R U
C11 C 0.8326(2) 0.4400(2) 0.6529(2) 0.0235(6) Uani 1 1 d . .
C12 C 0.8145(3) 0.5535(3) 0.9385(3) 0.0326(7) Uani 1 1 d . .
H12A H 0.8626 0.6342 0.9706 0.049 Uiso 1 1 calc R U
H12B H 0.8402 0.5301 1.0008 0.049 Uiso 1 1 calc R U
H12C H 0.7291 0.5430 0.9087 0.049 Uiso 1 1 calc R U
C13 C 0.9034(4) 0.2119(3) 0.7416(3) 0.0520(10) Uani 1 1 d . .
H13A H 0.9886 0.2279 0.7629 0.078 Uiso 1 1 calc R U
H13B H 0.8528 0.1473 0.6622 0.078 Uiso 1 1 calc R U
H13C H 0.8880 0.1928 0.7985 0.078 Uiso 1 1 calc R U
C14 C 0.8232(3) 0.4701(3) 0.5554(3) 0.0336(7) Uani 1 1 d . .
H14A H 0.7476 0.4825 0.5229 0.050 Uiso 1 1 calc R U
H14B H 0.8244 0.4074 0.4929 0.050 Uiso 1 1 calc R U
H14C H 0.8914 0.5400 0.5870 0.050 Uiso 1 1 calc R U
C15 C 0.5705(2) 0.7855(2) 0.7936(2) 0.0188(5) Uani 1 1 d . .
C16 C 0.4799(3) 0.8001(2) 0.7103(2) 0.0226(6) Uani 1 1 d . .
C17 C 0.3917(3) 0.8286(2) 0.7358(3) 0.0274(6) Uani 1 1 d . .
H17A H 0.3281 0.8361 0.6784 0.033 Uiso 1 1 calc R U
C18 C 0.3928(3) 0.8462(2) 0.8408(3) 0.0290(7) Uani 1 1 d . .
C19 C 0.4852(3) 0.8330(2) 0.9224(3) 0.0281(7) Uani 1 1 d . .
H19A H 0.4886 0.8469 0.9962 0.034 Uiso 1 1 calc R U
C20 C 0.5731(3) 0.8002(2) 0.9001(2) 0.0231(6) Uani 1 1 d . .
C21 C 0.4797(3) 0.7898(3) 0.5980(2) 0.0321(7) Uani 1 1 d . .
H21A H 0.5546 0.8457 0.6174 0.048 Uiso 1 1 calc R U
H21B H 0.4107 0.8045 0.5518 0.048 Uiso 1 1 calc R U
H21C H 0.4737 0.7125 0.5517 0.048 Uiso 1 1 calc R U
C22 C 0.2969(3) 0.8778(3) 0.8673(3) 0.0431(9) Uani 1 1 d . .
H22A H 0.2843 0.9398 0.8482 0.065 Uiso 1 1 calc R U
H22B H 0.3226 0.9029 0.9513 0.065 Uiso 1 1 calc R U
H22C H 0.2213 0.8110 0.8195 0.065 Uiso 1 1 calc R U
C23 C 0.6667(3) 0.7791(3) 0.9884(2) 0.0315(7) Uani 1 1 d . .
H23A H 0.6644 0.7015 0.9498 0.047 Uiso 1 1 calc R U
H23B H 0.6497 0.7878 1.0538 0.047 Uiso 1 1 calc R U
H23C H 0.7468 0.8345 1.0191 0.047 Uiso 1 1 calc R U
C24 C 0.2951(2) 0.4050(2) 0.7063(2) 0.0211(6) Uani 1 1 d . .
H24A H 0.2528 0.3476 0.7226 0.025 Uiso 1 1 calc R U
C25 C 0.4092(3) 0.4884(3) 0.8211(2) 0.0346(7) Uani 1 1 d . .
H25A H 0.4493 0.5519 0.8114 0.042 Uiso 1 1 calc R U
H25B H 0.4656 0.4490 0.8417 0.042 Uiso 1 1 calc R U
C26 C 0.3777(3) 0.5362(3) 0.9208(3) 0.0401(8) Uani 1 1 d . .
H26A H 0.3453 0.4733 0.9354 0.048 Uiso 1 1 calc R U
H26B H 0.4521 0.5933 0.9944 0.048 Uiso 1 1 calc R U
C27 C 0.2862(3) 0.5915(3) 0.8912(3) 0.0378(8) Uani 1 1 d . .
H27A H 0.2603 0.6110 0.9523 0.045 Uiso 1 1 calc R U
H27B H 0.3244 0.6635 0.8927 0.045 Uiso 1 1 calc R U
C28 C 0.1771(3) 0.5148(3) 0.7716(3) 0.0434(9) Uani 1 1 d . .
H28A H 0.1245 0.5576 0.7516 0.052 Uiso 1 1 calc R U
H28B H 0.1305 0.4490 0.7740 0.052 Uiso 1 1 calc R U
C29 C 0.2145(3) 0.4714(3) 0.6768(3) 0.0370(8) Uani 1 1 d . .
H29A H 0.1418 0.4213 0.5989 0.044 Uiso 1 1 calc R U
H29B H 0.2583 0.5369 0.6721 0.044 Uiso 1 1 calc R U
C30 C 0.1572(2) 0.2243(2) 0.4702(2) 0.0218(6) Uani 1 1 d . .
H30A H 0.1208 0.2678 0.4301 0.026 Uiso 1 1 calc R U
C31 C 0.0723(3) 0.1859(3) 0.5155(3) 0.0405(8) Uani 1 1 d . .
H31A H 0.1015 0.1389 0.5531 0.049 Uiso 1 1 calc R U
H31B H 0.0745 0.2542 0.5763 0.049 Uiso 1 1 calc R U
C32 C -0.0565(3) 0.1175(3) 0.4168(3) 0.0428(9) Uani 1 1 d . .
H32A H -0.1070 0.0926 0.4492 0.051 Uiso 1 1 calc R U
H32B H -0.0883 0.1666 0.3839 0.051 Uiso 1 1 calc R U
C33 C -0.0651(3) 0.0137(3) 0.3192(3) 0.0360(7) Uani 1 1 d . .
H33A H -0.1494 -0.0264 0.2541 0.043 Uiso 1 1 calc R U
H33B H -0.0415 -0.0397 0.3498 0.043 Uiso 1 1 calc R U
C34 C 0.0169(3) 0.0494(3) 0.2729(3) 0.0316(7) Uani 1 1 d . .
H34A H -0.0121 0.0964 0.2352 0.038 Uiso 1 1 calc R U
H34B H 0.0136 -0.0196 0.2120 0.038 Uiso 1 1 calc R U
C35 C 0.1473(3) 0.1178(2) 0.3719(2) 0.0257(6) Uani 1 1 d . .
H35A H 0.1978 0.1412 0.3388 0.031 Uiso 1 1 calc R U
H35B H 0.1784 0.0687 0.4054 0.031 Uiso 1 1 calc R U
C36 C 0.3871(3) 0.2245(2) 0.6250(2) 0.0237(6) Uani 1 1 d . .
H36A H 0.3568 0.1543 0.5490 0.028 Uiso 1 1 calc R U
C37 C 0.3498(3) 0.1819(3) 0.7005(3) 0.0411(9) Uani 1 1 d . .
H37A H 0.3826 0.2466 0.7800 0.049 Uiso 1 1 calc R U
H37B H 0.2607 0.1524 0.6640 0.049 Uiso 1 1 calc R U
C38 C 0.3954(3) 0.0878(3) 0.7125(4) 0.0482(10) Uani 1 1 d . .
H38A H 0.3736 0.0656 0.7655 0.058 Uiso 1 1 calc R U
H38B H 0.3549 0.0199 0.6340 0.058 Uiso 1 1 calc R U
C39 C 0.5286(3) 0.1236(3) 0.7604(3) 0.0425(8) Uani 1 1 d . .
H39A H 0.5525 0.0573 0.7584 0.051 Uiso 1 1 calc R U
H39B H 0.5697 0.1833 0.8438 0.051 Uiso 1 1 calc R U
C40 C 0.5681(3) 0.1700(3) 0.6888(3) 0.0361(8) Uani 1 1 d . .
H40A H 0.5357 0.1073 0.6083 0.043 Uiso 1 1 calc R U
H40B H 0.6572 0.1989 0.7264 0.043 Uiso 1 1 calc R U
C41 C 0.5242(3) 0.2662(3) 0.6804(3) 0.0292(7) Uani 1 1 d . .
H41A H 0.5610 0.3313 0.7604 0.035 Uiso 1 1 calc R U
H41B H 0.5496 0.2932 0.6318 0.035 Uiso 1 1 calc R U
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'
Al Al 0.0645 0.0514 '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'
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'
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
P1 Pd1 Al1 112.87(3) . 2_666
P1 Pd1 Al1 139.15(2) . .
Al1 Pd1 Al1 107.98(2) 2_666 .
P1 Pd1 Pd1 167.23(2) . 2_666
Al1 Pd1 Pd1 54.363(19) 2_666 2_666
Al1 Pd1 Pd1 53.621(18) . 2_666
N3 Al1 N1 92.96(9) . .
N3 Al1 Pd1 119.19(7) . 2_666
N1 Al1 Pd1 121.45(7) . 2_666
N3 Al1 Pd1 124.85(7) . .
N1 Al1 Pd1 129.02(7) . .
Pd1 Al1 Pd1 72.02(2) 2_666 .
C24 P1 C36 104.28(12) . .
C24 P1 C30 98.77(12) . .
C36 P1 C30 101.82(13) . .
C24 P1 Pd1 112.63(9) . .
C36 P1 Pd1 111.59(9) . .
C30 P1 Pd1 125.25(8) . .
C1 N1 C6 116.9(2) . .
C1 N1 Al1 122.18(18) . .
C6 N1 Al1 120.91(17) . .
N1 C1 C2 123.0(2) . .
N1 C1 C4 120.4(2) . .
C2 C1 C4 116.6(2) . .
C3 C2 C1 126.9(3) . .
N3 C3 C2 122.9(2) . .
N3 C3 C5 120.6(2) . .
C2 C3 C5 116.5(2) . .
C3 N3 C15 116.4(2) . .
C3 N3 Al1 121.92(17) . .
C15 N3 Al1 121.67(17) . .
C11 C6 C7 120.6(2) . .
C11 C6 N1 120.4(2) . .
C7 C6 N1 119.0(2) . .
C8 C7 C6 118.5(3) . .
C8 C7 C12 120.7(2) . .
C6 C7 C12 120.8(2) . .
C7 C8 C9 122.2(3) . .
C10 C9 C8 118.0(3) . .
C10 C9 C13 120.9(3) . .
C8 C9 C13 121.2(3) . .
C9 C10 C11 122.2(3) . .
C10 C11 C6 118.5(2) . .
C10 C11 C14 120.3(2) . .
C6 C11 C14 121.2(2) . .
C16 C15 C20 120.9(2) . .
C16 C15 N3 121.0(2) . .
C20 C15 N3 118.1(2) . .
C17 C16 C15 118.0(2) . .
C17 C16 C21 120.7(2) . .
C15 C16 C21 121.2(2) . .
C18 C17 C16 122.6(3) . .
C17 C18 C19 117.8(3) . .
C17 C18 C22 121.9(3) . .
C19 C18 C22 120.2(3) . .
C18 C19 C20 122.2(3) . .
C19 C20 C15 118.3(3) . .
C19 C20 C23 120.1(2) . .
C15 C20 C23 121.6(2) . .
C25 C24 C29 107.2(2) . .
C25 C24 P1 115.44(19) . .
C29 C24 P1 112.81(18) . .
C24 C25 C26 109.8(2) . .
C27 C26 C25 112.2(3) . .
C28 C27 C26 112.2(3) . .
C27 C28 C29 110.8(3) . .
C24 C29 C28 110.1(2) . .
C35 C30 C31 108.2(2) . .
C35 C30 P1 112.63(18) . .
C31 C30 P1 119.00(19) . .
C32 C31 C30 112.0(2) . .
C33 C32 C31 111.7(3) . .
C32 C33 C34 110.1(3) . .
C33 C34 C35 111.6(2) . .
C34 C35 C30 111.5(2) . .
C41 C36 C37 108.7(2) . .
C41 C36 P1 114.75(19) . .
C37 C36 P1 117.3(2) . .
C38 C37 C36 111.5(3) . .
C39 C38 C37 112.6(3) . .
C38 C39 C40 111.1(3) . .
C39 C40 C41 111.6(3) . .
C36 C41 C40 110.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.3419(7) .
Pd1 Al1 2.4308(7) 2_666
Pd1 Al1 2.4538(8) .
Pd1 Pd1 2.8717(4) 2_666
Al1 N3 1.943(2) .
Al1 N1 1.949(2) .
Al1 Pd1 2.4308(7) 2_666
P1 C24 1.865(3) .
P1 C36 1.874(3) .
P1 C30 1.889(3) .
N1 C1 1.333(3) .
N1 C6 1.443(3) .
C1 C2 1.401(4) .
C1 C4 1.506(4) .
C2 C3 1.398(4) .
C3 N3 1.330(3) .
C3 C5 1.506(4) .
N3 C15 1.447(3) .
C6 C11 1.396(4) .
C6 C7 1.403(4) .
C7 C8 1.388(4) .
C7 C12 1.503(4) .
C8 C9 1.388(4) .
C9 C10 1.380(4) .
C9 C13 1.509(4) .
C10 C11 1.396(4) .
C11 C14 1.504(4) .
C15 C16 1.396(4) .
C15 C20 1.400(4) .
C16 C17 1.391(4) .
C16 C21 1.505(4) .
C17 C18 1.377(4) .
C18 C19 1.385(4) .
C18 C22 1.508(4) .
C19 C20 1.389(4) .
C20 C23 1.506(4) .
C24 C25 1.518(4) .
C24 C29 1.523(4) .
C25 C26 1.541(4) .
C26 C27 1.511(5) .
C27 C28 1.507(5) .
C28 C29 1.528(4) .
C30 C35 1.532(4) .
C30 C31 1.545(4) .
C31 C32 1.516(4) .
C32 C33 1.511(4) .
C33 C34 1.515(4) .
C34 C35 1.530(4) .
C36 C41 1.526(4) .
C36 C37 1.530(4) .
C37 C38 1.523(4) .
C38 C39 1.491(5) .
C39 C40 1.523(4) .
C40 C41 1.528(4) .
