#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/20/4122056.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_4122056
loop_
_publ_author_name
'Broere, Daniël L J'
'de Bruin, Bas'
'Reek, Joost N. H.'
'Lutz, Martin'
'Dechert, Sebastian'
'van der Vlugt, Jarl Ivar'
_publ_section_title
;
 Intramolecular Redox-Active Ligand-to-Substrate Single-Electron Transfer:
 Radical Reactivity with a Palladium(II) Complex.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11574
_journal_page_last               11577
_journal_paper_doi               10.1021/ja502164f
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
'C22 H30 Cl N2 O Pd, C10 H10 Co, C6 H6, 0.5(O)'
_chemical_formula_sum            'C38 H46 Cl Co N2 O1.5 Pd'
_chemical_formula_weight         755.55
_chemical_name_systematic
;
 ?
;
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                98.706(5)
_cell_angle_beta                 90.011(5)
_cell_angle_gamma                117.738(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0399(5)
_cell_length_b                   9.7093(5)
_cell_length_c                   23.0313(13)
_cell_measurement_reflns_used    20629
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.679
_cell_measurement_theta_min      1.795
_cell_volume                     1762.79(18)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20629
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         1.795
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_correction_T_min  0.8127
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.530
_refine_diff_density_min         -2.116
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0632P)²+4.5408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5858
_reflns_number_total             6630
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja502164f_si_003.cif
_cod_data_source_block           jarl-db
_cod_depositor_comments
'Adding full bibliography for 4122055--4122056.cif.'
_cod_original_formula_sum        'C38 H46 Cl Co N2 O1.50 Pd'
_cod_database_code               4122056
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.899
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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
_atom_site_refinement_flags_occupancy
Pd1 Pd 0.55367(7) 0.65087(6) 0.35169(2) 0.02719(14) Uani 1 1 d . . .
Co1 Co 0.91619(12) 0.30603(10) 0.75616(3) 0.0300(2) Uani 1 1 d . . .
Cl1 Cl 0.4766(4) 0.43069(19) 0.39850(7) 0.0579(6) Uani 1 1 d . . .
N1 N 0.6143(9) 0.8308(6) 0.3128(2) 0.0363(17) Uani 1 1 d . . .
N2 N 0.6265(10) 0.8143(6) 0.4248(2) 0.0375(15) Uani 1 1 d . . .
O1 O 0.4979(7) 0.5297(4) 0.26924(17) 0.0275(9) Uani 1 1 d . . .
C1 C 0.5469(9) 0.6293(6) 0.2296(2) 0.0275(13) Uani 1 1 d . . .
C2 C 0.6183(11) 0.7967(7) 0.2526(3) 0.0323(15) Uani 1 1 d . . .
C3 C 0.6753(9) 0.9024(6) 0.2129(2) 0.0270(13) Uani 1 1 d . . .
H3 H 0.7247 1.0124 0.2277 0.032 Uiso 1 1 calc R U .
C4 C 0.6622(10) 0.8514(7) 0.1518(2) 0.0261(13) Uani 1 1 d . . .
C5 C 0.5868(9) 0.6891(6) 0.1307(2) 0.0257(13) Uani 1 1 d . . .
H5 H 0.5740 0.6532 0.0894 0.031 Uiso 1 1 calc R U .
C6 C 0.5292(8) 0.5768(6) 0.1689(2) 0.0260(13) Uani 1 1 d . . .
C7 C 0.4522(9) 0.3992(6) 0.1436(2) 0.0271(14) Uani 1 1 d . . .
C8 C 0.2684(9) 0.3196(8) 0.1540(4) 0.0348(18) Uani 1 1 d . . .
H8A H 0.2106 0.3638 0.1331 0.052 Uiso 1 1 calc R U .
H8B H 0.2556 0.3375 0.1963 0.052 Uiso 1 1 calc R U .
H8C H 0.2197 0.2059 0.1394 0.052 Uiso 1 1 calc R U .
C9 C 0.5441(10) 0.3226(9) 0.1718(4) 0.0324(16) Uani 1 1 d . . .
H9A H 0.5350 0.3349 0.2144 0.049 Uiso 1 1 calc R U .
H9B H 0.6627 0.3743 0.1638 0.049 Uiso 1 1 calc R U .
H9C H 0.4931 0.2100 0.1549 0.049 Uiso 1 1 calc R U .
C10 C 0.4638(12) 0.3669(7) 0.0769(3) 0.0411(17) Uani 1 1 d . . .
H10A H 0.4205 0.2532 0.0636 0.062 Uiso 1 1 calc R U .
H10B H 0.5811 0.4232 0.0680 0.062 Uiso 1 1 calc R U .
H10C H 0.3972 0.4036 0.0565 0.062 Uiso 1 1 calc R U .
C11 C 0.7267(9) 0.9681(6) 0.1088(2) 0.0298(14) Uani 1 1 d . . .
C12 C 0.5722(10) 0.9479(10) 0.0710(4) 0.0350(17) Uani 1 1 d . . .
H12A H 0.5165 0.8417 0.0474 0.053 Uiso 1 1 calc R U .
H12B H 0.6098 1.0266 0.0449 0.053 Uiso 1 1 calc R U .
H12C H 0.4934 0.9628 0.0972 0.053 Uiso 1 1 calc R U .
C13 C 0.8189(10) 1.1402(6) 0.1404(3) 0.0300(16) Uani 1 1 d . . .
H13A H 0.7443 1.1624 0.1665 0.045 Uiso 1 1 calc R U .
H13B H 0.8526 1.2108 0.1111 0.045 Uiso 1 1 calc R U .
H13C H 0.9187 1.1575 0.1636 0.045 Uiso 1 1 calc R U .
C14 C 0.8449(10) 0.9360(9) 0.0682(4) 0.0362(18) Uani 1 1 d . . .
H14A H 0.9407 0.9464 0.0919 0.054 Uiso 1 1 calc R U .
H14B H 0.8849 1.0124 0.0411 0.054 Uiso 1 1 calc R U .
H14C H 0.7848 0.8288 0.0455 0.054 Uiso 1 1 calc R U .
C15 C 0.7079(10) 0.9898(7) 0.3500(3) 0.0332(16) Uani 1 1 d . . .
C16 C 0.8956(10) 1.0695(9) 0.3416(4) 0.0362(17) Uani 1 1 d . . .
H16A H 0.9418 0.9995 0.3487 0.054 Uiso 1 1 calc R U .
H16B H 0.9524 1.1690 0.3695 0.054 Uiso 1 1 calc R U .
H16C H 0.9128 1.0910 0.3012 0.054 Uiso 1 1 calc R U .
C17 C 0.6311(11) 1.0963(9) 0.3386(3) 0.0375(18) Uani 1 1 d . . .
H17A H 0.6485 1.1185 0.2983 0.056 Uiso 1 1 calc R U .
H17B H 0.6851 1.1957 0.3666 0.056 Uiso 1 1 calc R U .
H17C H 0.5106 1.0425 0.3435 0.056 Uiso 1 1 calc R U .
C18 C 0.6879(12) 0.9642(8) 0.4138(3) 0.043(2) Uani 1 1 d . . .
C19 C 0.7397(15) 1.0883(9) 0.4611(3) 0.063(3) Uani 1 1 d . . .
H19 H 0.7827 1.1936 0.4540 0.075 Uiso 1 1 calc R U .
C20 C 0.7291(18) 1.0597(10) 0.5176(3) 0.080(4) Uani 1 1 d . . .
H20 H 0.7658 1.1453 0.5496 0.096 Uiso 1 1 calc R U .
C21 C 0.6651(14) 0.9067(9) 0.5284(3) 0.056(3) Uani 1 1 d . . .
H21 H 0.6556 0.8850 0.5675 0.067 Uiso 1 1 calc R U .
C22 C 0.6153(13) 0.7862(8) 0.4802(3) 0.046(2) Uani 1 1 d . . .
H22 H 0.5720 0.6804 0.4867 0.055 Uiso 1 1 calc R U .
C31 C 0.9695(13) 0.2840(12) 0.6710(4) 0.050(2) Uani 1 1 d . . .
H31 H 0.9795 0.1981 0.6491 0.060 Uiso 1 1 calc R U .
C32 C 0.8196(11) 0.2989(10) 0.6757(4) 0.044(2) Uani 1 1 d . . .
H32 H 0.7110 0.2233 0.6584 0.052 Uiso 1 1 calc R U .
C33 C 0.8629(11) 0.4470(9) 0.7108(4) 0.0358(18) Uani 1 1 d . . .
H33 H 0.7890 0.4900 0.7205 0.043 Uiso 1 1 calc R U .
C34 C 1.0323(12) 0.5184(9) 0.7286(3) 0.047(2) Uani 1 1 d . . .
H34 H 1.0931 0.6186 0.7531 0.057 Uiso 1 1 calc R U .
C35 C 1.1002(12) 0.4212(12) 0.7051(4) 0.051(2) Uani 1 1 d . . .
H35 H 1.2135 0.4430 0.7109 0.061 Uiso 1 1 calc R U .
C36 C 0.7765(11) 0.2709(11) 0.8268(4) 0.0395(19) Uani 1 1 d . . .
H36 H 0.6979 0.3084 0.8364 0.047 Uiso 1 1 calc R U .
C37 C 0.7436(11) 0.1252(10) 0.7908(4) 0.042(2) Uani 1 1 d . . .
H37 H 0.6382 0.0488 0.7712 0.051 Uiso 1 1 calc R U .
C38 C 0.8934(12) 0.1126(11) 0.7889(4) 0.045(2) Uani 1 1 d . . .
H38 H 0.9057 0.0261 0.7687 0.054 Uiso 1 1 calc R U .
C39 C 1.0210(12) 0.2519(13) 0.8225(4) 0.047(2) Uani 1 1 d . . .
H39 H 1.1352 0.2768 0.8287 0.056 Uiso 1 1 calc R U .
C40 C 0.9478(11) 0.3479(9) 0.8453(3) 0.0424(17) Uani 1 1 d . . .
H40 H 1.0060 0.4489 0.8695 0.051 Uiso 1 1 calc R U .
C41 C 1.0757(13) 0.4835(10) 0.5490(5) 0.053(3) Uani 1 1 d . . .
H41 H 1.1259 0.4705 0.5825 0.064 Uiso 1 1 calc R U .
C42 C 0.9357(15) 0.5027(10) 0.5532(4) 0.060(3) Uani 1 1 d . . .
H42 H 0.8910 0.5065 0.5904 0.071 Uiso 1 1 calc R U .
C43 C 0.8568(13) 0.5168(13) 0.5043(6) 0.059(3) Uani 1 1 d . . .
H43 H 0.7572 0.5266 0.5078 0.070 Uiso 1 1 calc R U .
C51 C 1.0452(11) 0.3866(9) 1.0110(3) 0.0380(18) Uani 1 1 d . . .
H51 H 1.0757 0.3091 1.0184 0.046 Uiso 1 1 calc R U .
C52 C 0.8849(11) 0.3432(8) 0.9909(3) 0.0423(18) Uani 1 1 d . . .
H52 H 0.8037 0.2348 0.9845 0.051 Uiso 1 1 calc R U .
C53 C 0.8380(10) 0.4561(9) 0.9796(3) 0.0397(17) Uani 1 1 d . . .
H53 H 0.7261 0.4240 0.9654 0.048 Uiso 1 1 calc R U .
O2 O 0.2664(16) 0.2187(11) 0.2871(4) 0.068(5) Uani 0.5 1 d . . P
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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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
N1 Pd1 N2 83.3(2) . .
N1 Pd1 O1 83.75(19) . .
N2 Pd1 O1 167.00(17) . .
N1 Pd1 Cl1 179.3(3) . .
N2 Pd1 Cl1 97.06(15) . .
O1 Pd1 Cl1 95.93(11) . .
C37 Co1 C35 158.8(4) . .
C37 Co1 C31 122.8(4) . .
C35 Co1 C31 41.0(4) . .
C37 Co1 C40 68.3(3) . .
C35 Co1 C40 123.0(4) . .
C31 Co1 C40 160.0(4) . .
C37 Co1 C32 107.8(4) . .
C35 Co1 C32 69.1(4) . .
C31 Co1 C32 41.4(3) . .
C40 Co1 C32 156.8(4) . .
C37 Co1 C36 41.3(4) . .
C35 Co1 C36 158.5(4) . .
C31 Co1 C36 158.5(4) . .
C40 Co1 C36 40.4(4) . .
C32 Co1 C36 121.4(4) . .
C37 Co1 C34 159.6(4) . .
C35 Co1 C34 40.3(4) . .
C31 Co1 C34 68.0(4) . .
C40 Co1 C34 107.5(3) . .
C32 Co1 C34 67.8(3) . .
C36 Co1 C34 122.5(4) . .
C37 Co1 C38 40.8(3) . .
C35 Co1 C38 122.6(4) . .
C31 Co1 C38 108.4(4) . .
C40 Co1 C38 68.0(4) . .
C32 Co1 C38 124.9(4) . .
C36 Co1 C38 69.0(3) . .
C34 Co1 C38 158.0(4) . .
C37 Co1 C39 68.2(4) . .
C35 Co1 C39 107.5(4) . .
C31 Co1 C39 124.0(4) . .
C40 Co1 C39 40.6(4) . .
C32 Co1 C39 161.1(4) . .
C36 Co1 C39 68.6(3) . .
C34 Co1 C39 122.4(4) . .
C38 Co1 C39 40.2(4) . .
C37 Co1 C33 124.3(4) . .
C35 Co1 C33 67.8(3) . .
C31 Co1 C33 68.3(3) . .
C40 Co1 C33 121.5(3) . .
C32 Co1 C33 40.5(3) . .
C36 Co1 C33 107.0(3) . .
C34 Co1 C33 39.5(4) . .
C38 Co1 C33 161.3(4) . .
C39 Co1 C33 157.0(4) . .
C2 N1 C15 125.5(5) . .
C2 N1 Pd1 113.4(4) . .
C15 N1 Pd1 116.8(4) . .
C22 N2 C18 120.7(6) . .
C22 N2 Pd1 125.9(4) . .
C18 N2 Pd1 113.4(4) . .
C1 O1 Pd1 110.6(3) . .
O1 C1 C6 122.8(5) . .
O1 C1 C2 117.2(5) . .
C6 C1 C2 120.0(5) . .
N1 C2 C3 127.8(5) . .
N1 C2 C1 113.8(5) . .
C3 C2 C1 118.3(5) . .
C2 C3 C4 122.2(5) . .
C5 C4 C3 118.2(5) . .
C5 C4 C11 120.0(5) . .
C3 C4 C11 121.8(5) . .
C4 C5 C6 122.1(5) . .
C1 C6 C5 119.1(5) . .
C1 C6 C7 120.8(5) . .
C5 C6 C7 120.2(5) . .
C8 C7 C10 106.9(6) . .
C8 C7 C6 109.1(6) . .
C10 C7 C6 112.8(5) . .
C8 C7 C9 110.7(5) . .
C10 C7 C9 106.2(6) . .
C6 C7 C9 111.1(5) . .
C4 C11 C14 110.9(6) . .
C4 C11 C13 112.3(5) . .
C14 C11 C13 108.7(6) . .
C4 C11 C12 108.0(6) . .
C14 C11 C12 109.4(5) . .
C13 C11 C12 107.5(6) . .
N1 C15 C18 106.3(5) . .
N1 C15 C16 112.9(6) . .
C18 C15 C16 107.5(7) . .
N1 C15 C17 110.6(7) . .
C18 C15 C17 108.6(6) . .
C16 C15 C17 110.7(5) . .
N2 C18 C19 119.0(6) . .
N2 C18 C15 118.2(5) . .
C19 C18 C15 122.7(6) . .
C20 C19 C18 120.4(7) . .
C19 C20 C21 120.4(7) . .
C20 C21 C22 117.6(7) . .
N2 C22 C21 122.0(6) . .
C35 C31 C32 107.3(8) . .
C35 C31 Co1 69.2(5) . .
C32 C31 Co1 69.5(5) . .
C33 C32 C31 107.3(8) . .
C33 C32 Co1 71.0(5) . .
C31 C32 Co1 69.2(6) . .
C34 C33 C32 107.9(7) . .
C34 C33 Co1 69.3(5) . .
C32 C33 Co1 68.5(5) . .
C33 C34 C35 109.8(7) . .
C33 C34 Co1 71.2(4) . .
C35 C34 Co1 69.2(5) . .
C34 C35 C31 107.6(8) . .
C34 C35 Co1 70.6(5) . .
C31 C35 Co1 69.7(5) . .
C40 C36 C37 106.3(7) . .
C40 C36 Co1 69.6(4) . .
C37 C36 Co1 68.4(5) . .
C38 C37 C36 109.0(8) . .
C38 C37 Co1 71.3(5) . .
C36 C37 Co1 70.3(4) . .
C39 C38 C37 107.5(9) . .
C39 C38 Co1 70.0(5) . .
C37 C38 Co1 67.9(5) . .
C38 C39 C40 107.6(8) . .
C38 C39 Co1 69.8(5) . .
C40 C39 Co1 68.6(5) . .
C36 C40 C39 109.6(7) . .
C36 C40 Co1 70.0(5) . .
C39 C40 Co1 70.7(5) . .
C42 C41 C43 119.2(10) . 2_766
C41 C42 C43 121.4(11) . .
C41 C43 C42 119.3(10) 2_766 .
C52 C51 C53 119.2(7) . 2_767
C51 C52 C53 121.1(7) . .
C51 C53 C52 119.7(7) 2_767 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 1.933(5) .
Pd1 N2 2.001(5) .
Pd1 O1 2.004(4) .
Pd1 Cl1 2.3514(16) .
Co1 C37 2.007(8) .
Co1 C35 2.016(9) .
Co1 C31 2.022(9) .
Co1 C40 2.026(6) .
Co1 C32 2.027(8) .
Co1 C36 2.032(8) .
Co1 C34 2.034(7) .
Co1 C38 2.052(8) .
Co1 C39 2.054(9) .
Co1 C33 2.059(8) .
N1 C2 1.380(8) .
N1 C15 1.489(7) .
N2 C22 1.339(8) .
N2 C18 1.361(8) .
O1 C1 1.353(7) .
C1 C6 1.397(8) .
C1 C2 1.450(8) .
C2 C3 1.396(8) .
C3 C4 1.404(8) .
C4 C5 1.398(8) .
C4 C11 1.527(8) .
C5 C6 1.412(8) .
C6 C7 1.542(7) .
C7 C8 1.509(10) .
C7 C10 1.534(8) .
C7 C9 1.545(10) .
C11 C14 1.528(10) .
C11 C13 1.534(7) .
C11 C12 1.561(10) .
C15 C18 1.526(8) .
C15 C16 1.529(12) .
C15 C17 1.539(11) .
C18 C19 1.391(9) .
C19 C20 1.365(11) .
C20 C21 1.385(11) .
C21 C22 1.386(10) .
C31 C35 1.415(14) .
C31 C32 1.430(12) .
C32 C33 1.414(12) .
C33 C34 1.385(13) .
C34 C35 1.395(14) .
C36 C40 1.402(13) .
C36 C37 1.426(13) .
C37 C38 1.415(12) .
C38 C39 1.410(15) .
C39 C40 1.417(13) .
C41 C42 1.365(15) .
C41 C43 1.370(16) 2_766
C42 C43 1.390(17) .
C43 C41 1.370(16) 2_766
C51 C52 1.365(12) .
C51 C53 1.376(11) 2_767
C52 C53 1.403(12) .
C53 C51 1.376(11) 2_767
