#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:40:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180272 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/58/7115851.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_7115851
loop_
_publ_author_name
'Christina Rest'
'Anja Martin'
'Vladimir Stepanenko'
'Naveen Kumar Allampally'
'David Schmidt'
'Gustavo Fernandez'
_publ_section_title
;
 Multiple CH--O interactions involving glycol chains as driving force for
 the self-assembly of amphiphilic Pd(II) complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              13366
_journal_paper_doi               10.1039/C4cc06152G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C84 H110 Cl2 N2 O24 Pd'
_chemical_formula_sum            'C84 H110 Cl2 N2 O24 Pd'
_chemical_formula_weight         1709.03
_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-2014
_cell_angle_alpha                64.8840(11)
_cell_angle_beta                 83.6590(12)
_cell_angle_gamma                81.0220(12)
_cell_formula_units_Z            1
_cell_length_a                   12.7142(5)
_cell_length_b                   13.0337(5)
_cell_length_c                   14.4284(5)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.78
_cell_volume                     2135.77(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28914
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.867
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.052
_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     514
_refine_ls_number_reflns         8699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0296
_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)+(0.0337P)²+0.3092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7276
_reflns_number_total             8699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc06152g2.cif
_cod_data_source_block           DS012_CHR43
_cod_database_code               7115851
#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.
;
_shelxl_version_number           2014-2
#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 0.0000 0.0000 0.0000 0.01562(6) Uani 1 2 d S . P
Cl1 Cl -0.13018(3) 0.01800(4) -0.10705(3) 0.02318(10) Uani 1 1 d . . .
O1 O 1.00684(9) 0.33410(10) -1.13757(8) 0.0222(3) Uani 1 1 d . . .
O2 O 0.95442(10) 0.46516(11) -1.35747(9) 0.0292(3) Uani 1 1 d . . .
O3 O 0.97620(11) 0.70644(11) -1.42037(10) 0.0354(3) Uani 1 1 d . . .
O4 O 0.91541(11) 0.90626(12) -1.38213(10) 0.0402(3) Uani 1 1 d . . .
O5 O 1.18209(8) 0.33365(9) -1.05700(8) 0.0175(2) Uani 1 1 d . . .
O6 O 1.29073(9) 0.44744(10) -1.25970(9) 0.0238(3) Uani 1 1 d . . .
O7 O 1.33071(10) 0.54842(10) -1.48680(9) 0.0264(3) Uani 1 1 d . . .
O8 O 1.40051(10) 0.71873(11) -1.67688(9) 0.0311(3) Uani 1 1 d . . .
O9 O 1.18068(9) 0.32317(10) -0.86655(8) 0.0221(3) Uani 1 1 d . . .
O10 O 1.29741(9) 0.48886(10) -0.86231(9) 0.0266(3) Uani 1 1 d . . .
O11 O 1.35044(10) 0.71764(11) -0.93709(9) 0.0290(3) Uani 1 1 d . . .
O12 O 1.52637(11) 0.83751(13) -1.08834(12) 0.0431(4) Uani 1 1 d . . .
N1 N 0.10688(10) 0.04843(11) -0.12107(10) 0.0169(3) Uani 1 1 d . . .
C1 C 0.11492(13) 0.00070(14) -0.18837(12) 0.0194(4) Uani 1 1 d . . .
H1 H 0.0679 -0.0532 -0.1793 0.023 Uiso 1 1 calc R U .
C2 C 0.18864(13) 0.02701(14) -0.26984(12) 0.0208(4) Uani 1 1 d . . .
H2 H 0.1928 -0.0094 -0.3151 0.025 Uiso 1 1 calc R U .
C3 C 0.25742(13) 0.10763(14) -0.28585(13) 0.0205(4) Uani 1 1 d . . .
C4 C 0.24695(13) 0.15808(14) -0.21662(13) 0.0212(4) Uani 1 1 d . . .
H4 H 0.2911 0.2143 -0.2253 0.025 Uiso 1 1 calc R U .
C5 C 0.17262(13) 0.12634(14) -0.13567(13) 0.0192(4) Uani 1 1 d . . .
H5 H 0.1675 0.1605 -0.0885 0.023 Uiso 1 1 calc R U .
C6 C 0.33488(14) 0.13523(15) -0.37016(13) 0.0236(4) Uani 1 1 d . . .
C7 C 0.39936(14) 0.15431(15) -0.44069(13) 0.0236(4) Uani 1 1 d . . .
C8 C 0.48006(13) 0.17864(14) -0.52262(13) 0.0218(4) Uani 1 1 d . . .
C9 C 0.47934(14) 0.14256(15) -0.60073(13) 0.0246(4) Uani 1 1 d . . .
H9 H 0.4237 0.1016 -0.6007 0.030 Uiso 1 1 calc R U .
C10 C 0.55834(13) 0.16545(15) -0.67811(13) 0.0238(4) Uani 1 1 d . . .
H10 H 0.5564 0.1410 -0.7312 0.029 Uiso 1 1 calc R U .
C11 C 0.64155(13) 0.22480(14) -0.67827(13) 0.0204(4) Uani 1 1 d . . .
C12 C 0.64142(14) 0.26203(15) -0.60077(13) 0.0255(4) Uani 1 1 d . . .
H12 H 0.6969 0.3032 -0.6008 0.031 Uiso 1 1 calc R U .
C13 C 0.56195(14) 0.23988(16) -0.52415(13) 0.0254(4) Uani 1 1 d . . .
H13 H 0.5627 0.2663 -0.4722 0.031 Uiso 1 1 calc R U .
C14 C 0.72803(13) 0.24700(14) -0.75440(13) 0.0210(4) Uani 1 1 d . . .
C15 C 0.80540(13) 0.26667(14) -0.81197(12) 0.0198(4) Uani 1 1 d . . .
C16 C 0.90086(13) 0.28763(13) -0.87664(12) 0.0181(4) Uani 1 1 d . . .
C17 C 0.90115(13) 0.29968(14) -0.97782(12) 0.0186(4) Uani 1 1 d . . .
H17 H 0.8381 0.2954 -1.0050 0.022 Uiso 1 1 calc R U .
C18 C 0.99574(13) 0.31806(14) -1.03759(12) 0.0173(3) Uani 1 1 d . . .
C19 C 1.08846(12) 0.32366(13) -0.99768(12) 0.0162(3) Uani 1 1 d . . .
C20 C 1.08631(13) 0.31443(14) -0.89762(12) 0.0176(3) Uani 1 1 d . . .
C21 C 0.99238(13) 0.29610(14) -0.83677(12) 0.0186(4) Uani 1 1 d . . .
H21 H 0.9907 0.2894 -0.7684 0.022 Uiso 1 1 calc R U .
C31 C 0.91798(13) 0.32251(15) -1.18351(12) 0.0219(4) Uani 1 1 d . . .
H31A H 0.8557 0.3771 -1.1801 0.026 Uiso 1 1 calc R U .
H31B H 0.8980 0.2441 -1.1479 0.026 Uiso 1 1 calc R U .
C32 C 0.95374(14) 0.34790(16) -1.29367(13) 0.0272(4) Uani 1 1 d . . .
H32A H 1.0265 0.3082 -1.2953 0.033 Uiso 1 1 calc R U .
H32B H 0.9059 0.3163 -1.3218 0.033 Uiso 1 1 calc R U .
C33 C 1.04912(15) 0.50901(17) -1.35426(15) 0.0324(4) Uani 1 1 d . . .
H33A H 1.1123 0.4571 -1.3608 0.039 Uiso 1 1 calc R U .
H33B H 1.0505 0.5136 -1.2877 0.039 Uiso 1 1 calc R U .
C34 C 1.05315(16) 0.62507(17) -1.43965(14) 0.0353(5) Uani 1 1 d . . .
H34A H 1.1252 0.6480 -1.4465 0.042 Uiso 1 1 calc R U .
H34B H 1.0390 0.6230 -1.5049 0.042 Uiso 1 1 calc R U .
C35 C 0.98454(19) 0.81901(18) -1.49471(15) 0.0444(6) Uani 1 1 d . . .
H35A H 0.9788 0.8231 -1.5641 0.053 Uiso 1 1 calc R U .
H35B H 1.0546 0.8415 -1.4919 0.053 Uiso 1 1 calc R U .
C36 C 0.8962(2) 0.89871(19) -1.47322(15) 0.0441(5) Uani 1 1 d . . .
H36A H 0.8932 0.9753 -1.5309 0.053 Uiso 1 1 calc R U .
H36B H 0.8269 0.8697 -1.4659 0.053 Uiso 1 1 calc R U .
C37 C 0.82689(18) 0.9643(2) -1.34726(17) 0.0476(6) Uani 1 1 d . . .
H37A H 0.8452 0.9706 -1.2858 0.071 Uiso 1 1 calc R U .
H37B H 0.7655 0.9215 -1.3309 0.071 Uiso 1 1 calc R U .
H37C H 0.8091 1.0409 -1.4011 0.071 Uiso 1 1 calc R U .
C41 C 1.21405(13) 0.44684(14) -1.10000(13) 0.0198(4) Uani 1 1 d . . .
H41A H 1.2268 0.4684 -1.0445 0.024 Uiso 1 1 calc R U .
H41B H 1.1573 0.5029 -1.1421 0.024 Uiso 1 1 calc R U .
C42 C 1.31433(13) 0.44619(15) -1.16502(13) 0.0221(4) Uani 1 1 d . . .
H42A H 1.3497 0.5139 -1.1784 0.026 Uiso 1 1 calc R U .
H42B H 1.3638 0.3771 -1.1282 0.026 Uiso 1 1 calc R U .
C43 C 1.38623(14) 0.43238(16) -1.31602(14) 0.0273(4) Uani 1 1 d . . .
H43A H 1.4276 0.3584 -1.2755 0.033 Uiso 1 1 calc R U .
H43B H 1.4302 0.4938 -1.3287 0.033 Uiso 1 1 calc R U .
C44 C 1.36192(15) 0.43493(16) -1.41672(14) 0.0291(4) Uani 1 1 d . . .
H44A H 1.4259 0.4023 -1.4453 0.035 Uiso 1 1 calc R U .
H44B H 1.3039 0.3878 -1.4058 0.035 Uiso 1 1 calc R U .
C45 C 1.31202(15) 0.55431(17) -1.58449(14) 0.0303(4) Uani 1 1 d . . .
H45A H 1.2460 0.5207 -1.5802 0.036 Uiso 1 1 calc R U .
H45B H 1.3721 0.5104 -1.6067 0.036 Uiso 1 1 calc R U .
C46 C 1.30121(14) 0.67646(17) -1.66024(14) 0.0311(4) Uani 1 1 d . . .
H46A H 1.2774 0.6827 -1.7257 0.037 Uiso 1 1 calc R U .
H46B H 1.2471 0.7222 -1.6338 0.037 Uiso 1 1 calc R U .
C47 C 1.39291(17) 0.83606(17) -1.74330(15) 0.0397(5) Uani 1 1 d . . .
H47A H 1.4639 0.8613 -1.7573 0.059 Uiso 1 1 calc R U .
H47B H 1.3459 0.8799 -1.7109 0.059 Uiso 1 1 calc R U .
H47C H 1.3637 0.8484 -1.8078 0.059 Uiso 1 1 calc R U .
C51 C 1.17574(14) 0.35324(16) -0.78105(13) 0.0250(4) Uani 1 1 d . . .
H51A H 1.1583 0.2879 -0.7166 0.030 Uiso 1 1 calc R U .
H51B H 1.1202 0.4186 -0.7901 0.030 Uiso 1 1 calc R U .
C52 C 1.28320(15) 0.38444(16) -0.77728(13) 0.0281(4) Uani 1 1 d . . .
H52A H 1.2880 0.3925 -0.7127 0.034 Uiso 1 1 calc R U .
H52B H 1.3395 0.3238 -0.7798 0.034 Uiso 1 1 calc R U .
C53 C 1.40195(14) 0.51846(16) -0.87323(15) 0.0286(4) Uani 1 1 d . . .
H53A H 1.4540 0.4589 -0.8836 0.034 Uiso 1 1 calc R U .
H53B H 1.4191 0.5239 -0.8103 0.034 Uiso 1 1 calc R U .
C54 C 1.40900(14) 0.63038(16) -0.96307(15) 0.0285(4) Uani 1 1 d . . .
H54A H 1.4844 0.6445 -0.9806 0.034 Uiso 1 1 calc R U .
H54B H 1.3790 0.6298 -1.0233 0.034 Uiso 1 1 calc R U .
C55 C 1.34643(14) 0.82935(16) -1.01794(15) 0.0300(4) Uani 1 1 d . . .
H55A H 1.2866 0.8790 -1.0023 0.036 Uiso 1 1 calc R U .
H55B H 1.3315 0.8254 -1.0822 0.036 Uiso 1 1 calc R U .
C56 C 1.44762(14) 0.88290(17) -1.03474(15) 0.0311(4) Uani 1 1 d . . .
H56A H 1.4328 0.9665 -1.0743 0.037 Uiso 1 1 calc R U .
H56B H 1.4739 0.8686 -0.9677 0.037 Uiso 1 1 calc R U .
C57 C 1.62805(15) 0.86795(18) -1.08760(19) 0.0470(6) Uani 1 1 d . . .
H57A H 1.6801 0.8350 -1.1259 0.071 Uiso 1 1 calc R U .
H57B H 1.6491 0.8386 -1.0167 0.071 Uiso 1 1 calc R U .
H57C H 1.6255 0.9513 -1.1196 0.071 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'
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'
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 N1 180.0 2 .
N1 Pd1 Cl1 89.80(4) 2 .
N1 Pd1 Cl1 90.20(4) . .
N1 Pd1 Cl1 90.20(4) 2 2
N1 Pd1 Cl1 89.80(4) . 2
Cl1 Pd1 Cl1 180.0 . 2
C18 O1 C31 118.51(12) . .
C32 O2 C33 113.88(14) . .
C35 O3 C34 112.09(14) . .
C36 O4 C37 112.46(17) . .
C19 O5 C41 113.72(11) . .
C43 O6 C42 110.47(13) . .
C44 O7 C45 111.67(13) . .
C46 O8 C47 111.55(15) . .
C20 O9 C51 116.99(12) . .
C52 O10 C53 112.83(14) . .
C54 O11 C55 114.49(13) . .
C56 O12 C57 112.21(15) . .
C1 N1 C5 118.33(13) . .
C1 N1 Pd1 119.83(10) . .
C5 N1 Pd1 121.82(11) . .
N1 C1 C2 122.46(15) . .
C1 C2 C3 119.79(15) . .
C4 C3 C2 117.19(14) . .
C4 C3 C6 122.56(15) . .
C2 C3 C6 120.25(15) . .
C5 C4 C3 120.00(15) . .
N1 C5 C4 122.20(15) . .
C7 C6 C3 177.46(18) . .
C6 C7 C8 177.21(19) . .
C9 C8 C13 118.93(15) . .
C9 C8 C7 121.78(15) . .
C13 C8 C7 119.29(15) . .
C10 C9 C8 120.96(16) . .
C9 C10 C11 119.97(16) . .
C12 C11 C10 118.97(15) . .
C12 C11 C14 118.62(15) . .
C10 C11 C14 122.41(15) . .
C13 C12 C11 120.89(16) . .
C12 C13 C8 120.26(16) . .
C15 C14 C11 174.22(18) . .
C14 C15 C16 177.31(19) . .
C21 C16 C17 121.10(14) . .
C21 C16 C15 118.63(15) . .
C17 C16 C15 120.27(15) . .
C18 C17 C16 118.55(15) . .
O1 C18 C17 124.80(15) . .
O1 C18 C19 114.35(13) . .
C17 C18 C19 120.84(15) . .
O5 C19 C18 118.92(14) . .
O5 C19 C20 121.08(14) . .
C18 C19 C20 119.95(14) . .
O9 C20 C21 124.68(15) . .
O9 C20 C19 115.37(13) . .
C21 C20 C19 119.95(15) . .
C20 C21 C16 119.56(15) . .
O1 C31 C32 105.99(13) . .
O2 C32 C31 114.19(15) . .
O2 C33 C34 109.91(16) . .
O3 C34 C33 110.57(15) . .
O3 C35 C36 108.87(16) . .
O4 C36 C35 109.14(18) . .
O5 C41 C42 107.95(13) . .
O6 C42 C41 110.29(13) . .
O6 C43 C44 110.76(15) . .
O7 C44 C43 110.32(14) . .
O7 C45 C46 109.11(15) . .
O8 C46 C45 109.40(15) . .
O9 C51 C52 106.96(13) . .
O10 C52 C51 108.46(15) . .
O10 C53 C54 109.15(15) . .
O11 C54 C53 108.38(14) . .
O11 C55 C56 113.63(16) . .
O12 C56 C55 110.65(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.0257(12) 2
Pd1 N1 2.0257(12) .
Pd1 Cl1 2.3057(4) .
Pd1 Cl1 2.3057(4) 2
O1 C18 1.3611(18) .
O1 C31 1.4290(19) .
O2 C32 1.411(2) .
O2 C33 1.424(2) .
O3 C35 1.415(2) .
O3 C34 1.423(2) .
O4 C36 1.409(2) .
O4 C37 1.423(2) .
O5 C19 1.3768(17) .
O5 C41 1.4425(18) .
O6 C43 1.4199(19) .
O6 C42 1.424(2) .
O7 C44 1.415(2) .
O7 C45 1.423(2) .
O8 C46 1.412(2) .
O8 C47 1.413(2) .
O9 C20 1.3632(19) .
O9 C51 1.4371(19) .
O10 C52 1.414(2) .
O10 C53 1.4151(19) .
O11 C54 1.423(2) .
O11 C55 1.425(2) .
O12 C56 1.408(2) .
O12 C57 1.413(2) .
N1 C1 1.346(2) .
N1 C5 1.349(2) .
C1 C2 1.376(2) .
C2 C3 1.399(2) .
C3 C4 1.396(2) .
C3 C6 1.433(2) .
C4 C5 1.377(2) .
C6 C7 1.198(2) .
C7 C8 1.437(2) .
C8 C9 1.395(2) .
C8 C13 1.400(2) .
C9 C10 1.381(2) .
C10 C11 1.404(2) .
C11 C12 1.395(2) .
C11 C14 1.436(2) .
C12 C13 1.378(2) .
C14 C15 1.200(2) .
C15 C16 1.434(2) .
C16 C21 1.392(2) .
C16 C17 1.400(2) .
C17 C18 1.390(2) .
C18 C19 1.393(2) .
C19 C20 1.394(2) .
C20 C21 1.391(2) .
C31 C32 1.511(2) .
C33 C34 1.496(3) .
C35 C36 1.506(3) .
C41 C42 1.498(2) .
C43 C44 1.504(2) .
C45 C46 1.495(3) .
C51 C52 1.498(2) .
C53 C54 1.492(3) .
C55 C56 1.506(2) .
