#------------------------------------------------------------------------------
#$Date: 2023-03-09 01:53:03 +0200 (Thu, 09 Mar 2023) $
#$Revision: 281753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/25/7712537.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_7712537
loop_
_publ_author_name
'Joshi, Hemant'
'Kumar, Sunil'
'Singh, Sohan'
'Mahala, Suman'
'Janjani, Prachi'
'Rajagopala Reddy, S.'
'Rom, Tanmay'
'Paul, Avijit'
'Roy, Partha'
_publ_section_title
;
 Palladium complex of macrocyclic selenium ligand: Catalyst for
 dehydroxymethylation of dihydroxy compounds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00375B
_journal_year                    2023
_chemical_formula_sum            'C44 H52 Cl2 O4 Pd Se2'
_chemical_formula_weight         980.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-25 deposited with the CCDC.	2023-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.150(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3388(17)
_cell_length_b                   10.2891(7)
_cell_length_c                   18.3315(12)
_cell_measurement_reflns_used    7581
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      3.132
_cell_volume                     4336.6(5)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON II diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75216
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.132
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block type'
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.685
_exptl_transmission_factor_min   0.549
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0284
_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)+(0.0325P)²+2.7400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6537
_reflns_number_total             7581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00375b2.cif
_cod_data_source_block           Compound(HJSK128)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712537
_shelx_shelxl_version_number     2018/3
_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   0.549
_shelx_estimated_absorpt_t_max   0.685
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.27484(2) 0.38422(2) 0.43276(2) 0.03720(7) Uani 1 1 d . . . . .
Se1 Se 0.32920(2) 0.48455(3) 0.35754(2) 0.04104(8) Uani 1 1 d . . . . .
Se2 Se 0.20469(2) 0.30283(3) 0.49025(2) 0.04537(8) Uani 1 1 d . . . . .
Cl1 Cl 0.30234(4) 0.55745(9) 0.51594(5) 0.0670(2) Uani 1 1 d . . . . .
Cl2 Cl 0.25303(4) 0.20289(7) 0.35588(5) 0.0650(2) Uani 1 1 d . . . . .
O1 O 0.46025(9) 0.5184(2) 0.32851(13) 0.0599(6) Uani 1 1 d . . . . .
O3 O 0.22504(10) -0.0090(2) 0.57234(13) 0.0633(6) Uani 1 1 d . . . . .
O2 O 0.25571(11) 0.7404(2) 0.30157(15) 0.0702(7) Uani 1 1 d . . . . .
O4 O 0.05905(10) 0.3856(3) 0.44533(15) 0.0815(8) Uani 1 1 d . . . . .
C24 C 0.29688(13) 0.1491(3) 0.58806(16) 0.0472(7) Uani 1 1 d . . . . .
C10 C 0.43190(12) 0.3336(3) 0.38087(16) 0.0458(7) Uani 1 1 d . . . . .
C9 C 0.44482(15) 0.2325(3) 0.43328(18) 0.0571(8) Uani 1 1 d . . . . .
H9 H 0.415842 0.173596 0.433286 0.069 Uiso 1 1 calc R U . . .
C29 C 0.28074(14) 0.0180(3) 0.57611(16) 0.0511(7) Uani 1 1 d . . . . .
C5 C 0.47615(13) 0.4235(3) 0.38324(17) 0.0474(7) Uani 1 1 d . . . . .
C23 C 0.25457(14) 0.2503(3) 0.59414(17) 0.0526(7) Uani 1 1 d . . . . .
H23A H 0.275452 0.325289 0.621706 0.063 Uiso 1 1 calc R U . . .
H23B H 0.230710 0.215894 0.622900 0.063 Uiso 1 1 calc R U . . .
C25 C 0.35289(14) 0.1837(4) 0.59250(19) 0.0626(9) Uani 1 1 d . . . . .
H25 H 0.363993 0.270447 0.600038 0.075 Uiso 1 1 calc R U . . .
C28 C 0.32080(18) -0.0726(4) 0.56918(19) 0.0705(10) Uani 1 1 d . . . . .
H28 H 0.310474 -0.159774 0.561251 0.085 Uiso 1 1 calc R U . . .
C6 C 0.53099(13) 0.4098(3) 0.43737(18) 0.0554(8) Uani 1 1 d . . . . .
H6 H 0.559957 0.470081 0.439621 0.066 Uiso 1 1 calc R U . . .
C8 C 0.50007(17) 0.2173(4) 0.4857(2) 0.0673(9) Uani 1 1 d . . . . .
H8 H 0.508527 0.147049 0.519510 0.081 Uiso 1 1 calc R U . . .
C4 C 0.50242(14) 0.6135(3) 0.3256(2) 0.0619(9) Uani 1 1 d . . . . .
H4A H 0.538881 0.571221 0.329415 0.074 Uiso 1 1 calc R U . . .
H4B H 0.509391 0.673397 0.368570 0.074 Uiso 1 1 calc R U . . .
C7 C 0.54242(15) 0.3067(4) 0.48768(19) 0.0641(9) Uani 1 1 d . . . . .
H7 H 0.579401 0.297335 0.523640 0.077 Uiso 1 1 calc R U . . .
C27 C 0.37549(18) -0.0336(5) 0.5740(2) 0.0794(11) Uani 1 1 d . . . . .
H27 H 0.401988 -0.095174 0.568933 0.095 Uiso 1 1 calc R U . . .
C43 C 0.13084(13) 0.4243(3) 0.56394(19) 0.0548(8) Uani 1 1 d . . . . .
C26 C 0.39228(16) 0.0933(5) 0.5861(2) 0.0791(11) Uani 1 1 d . . . . .
H26 H 0.429876 0.117965 0.589850 0.095 Uiso 1 1 calc R U . . .
C20 C 0.32474(16) 0.9057(3) 0.3437(2) 0.0673(9) Uani 1 1 d . . . . .
H20A H 0.353157 0.837973 0.365207 0.081 Uiso 1 1 calc R U . . .
H20B H 0.335892 0.981269 0.376979 0.081 Uiso 1 1 calc R U . . .
C11 C 0.37274(12) 0.3490(3) 0.32295(17) 0.0480(7) Uani 1 1 d . . . . .
H11A H 0.351935 0.267167 0.316640 0.058 Uiso 1 1 calc R U . . .
H11B H 0.376052 0.373251 0.273420 0.058 Uiso 1 1 calc R U . . .
C44 C 0.17122(14) 0.4606(3) 0.5207(2) 0.0581(8) Uani 1 1 d . . . . .
H44A H 0.202266 0.514963 0.553026 0.070 Uiso 1 1 calc R U . . .
H44B H 0.150167 0.509931 0.474978 0.070 Uiso 1 1 calc R U . . .
C21 C 0.32603(15) 0.9408(4) 0.2641(2) 0.0686(9) Uani 1 1 d . . . . .
H21A H 0.313592 0.865601 0.230796 0.082 Uiso 1 1 calc R U . . .
H21B H 0.297892 1.009405 0.243359 0.082 Uiso 1 1 calc R U . . .
C42 C 0.14868(16) 0.4276(4) 0.6440(2) 0.0742(10) Uani 1 1 d . . . . .
H42 H 0.186011 0.456091 0.671404 0.089 Uiso 1 1 calc R U . . .
C12 C 0.26311(13) 0.4926(3) 0.25945(16) 0.0519(7) Uani 1 1 d . . . . .
H12A H 0.273109 0.549532 0.223512 0.062 Uiso 1 1 calc R U . . .
H12B H 0.255836 0.406620 0.236642 0.062 Uiso 1 1 calc R U . . .
C19 C 0.26632(16) 0.8599(3) 0.3433(2) 0.0651(9) Uani 1 1 d . . . . .
H19A H 0.266222 0.846615 0.395615 0.078 Uiso 1 1 calc R U . . .
H19B H 0.236623 0.923284 0.318208 0.078 Uiso 1 1 calc R U . . .
C38 C 0.07412(15) 0.3837(4) 0.5239(2) 0.0649(9) Uani 1 1 d . . . . .
C13 C 0.20942(13) 0.5417(3) 0.27234(16) 0.0527(7) Uani 1 1 d . . . . .
C22 C 0.38418(16) 0.9849(3) 0.2603(2) 0.0730(10) Uani 1 1 d . . . . .
H22A H 0.396075 1.061648 0.292403 0.088 Uiso 1 1 calc R U . . .
H22B H 0.379266 1.010293 0.207600 0.088 Uiso 1 1 calc R U . . .
C41 C 0.1121(2) 0.3893(5) 0.6836(2) 0.0882(13) Uani 1 1 d . . . . .
H41 H 0.124752 0.389621 0.737342 0.106 Uiso 1 1 calc R U . . .
C3 C 0.47975(17) 0.6862(4) 0.2505(2) 0.0717(10) Uani 1 1 d . . . . .
H3A H 0.472756 0.623674 0.208844 0.086 Uiso 1 1 calc R U . . .
H3B H 0.510182 0.744210 0.246992 0.086 Uiso 1 1 calc R U . . .
C1 C 0.43310(16) 0.8848(3) 0.2858(2) 0.0718(10) Uani 1 1 d . . . . .
H1A H 0.469077 0.926250 0.286538 0.086 Uiso 1 1 calc R U . . .
H1B H 0.437672 0.858313 0.338283 0.086 Uiso 1 1 calc R U . . .
C14 C 0.16202(15) 0.4629(4) 0.2649(2) 0.0721(10) Uani 1 1 d . . . . .
H14 H 0.162574 0.377156 0.249006 0.086 Uiso 1 1 calc R U . . .
C35 C 0.04345(19) 0.1338(6) 0.3539(2) 0.0971(15) Uani 1 1 d . . . . .
H35A H 0.028113 0.152905 0.299116 0.117 Uiso 1 1 calc R U . . .
H35B H 0.081660 0.173289 0.374089 0.117 Uiso 1 1 calc R U . . .
C2 C 0.42424(16) 0.7664(4) 0.2365(2) 0.0710(10) Uani 1 1 d . . . . .
H2A H 0.409776 0.792277 0.182699 0.085 Uiso 1 1 calc R U . . .
H2B H 0.394828 0.712281 0.246466 0.085 Uiso 1 1 calc R U . . .
C39 C 0.03740(18) 0.3487(5) 0.5636(3) 0.0875(13) Uani 1 1 d . . . . .
H39 H -0.000576 0.323376 0.536907 0.105 Uiso 1 1 calc R U . . .
C40 C 0.0569(2) 0.3510(5) 0.6426(3) 0.0973(14) Uani 1 1 d . . . . .
H40 H 0.031889 0.325848 0.669009 0.117 Uiso 1 1 calc R U . . .
C18 C 0.20733(14) 0.6701(3) 0.29575(18) 0.0551(8) Uani 1 1 d . . . . .
C36 C 0.00372(19) 0.1945(6) 0.3939(3) 0.1054(16) Uani 1 1 d . . . . .
H36A H -0.035781 0.166405 0.366850 0.127 Uiso 1 1 calc R U . . .
H36B H 0.014588 0.160046 0.445905 0.127 Uiso 1 1 calc R U . . .
C15 C 0.11388(17) 0.5088(5) 0.2805(3) 0.0926(14) Uani 1 1 d . . . . .
H15 H 0.082246 0.454379 0.274903 0.111 Uiso 1 1 calc R U . . .
C30 C 0.2068(2) -0.1432(4) 0.5653(2) 0.0900(13) Uani 1 1 d . . . . .
H30A H 0.230788 -0.192727 0.609329 0.108 Uiso 1 1 calc R U . . .
H30B H 0.210691 -0.180903 0.518747 0.108 Uiso 1 1 calc R U . . .
C17 C 0.15925(16) 0.7172(4) 0.3112(2) 0.0773(11) Uani 1 1 d . . . . .
H17 H 0.157998 0.803221 0.326061 0.093 Uiso 1 1 calc R U . . .
C37 C 0.00385(17) 0.3330(5) 0.3986(3) 0.0994(15) Uani 1 1 d . . . . .
H37A H -0.025854 0.360055 0.420011 0.119 Uiso 1 1 calc R U . . .
H37B H -0.006153 0.368722 0.346905 0.119 Uiso 1 1 calc R U . . .
C16 C 0.11263(17) 0.6343(5) 0.3042(3) 0.0937(14) Uani 1 1 d . . . . .
H16 H 0.080435 0.664509 0.315815 0.112 Uiso 1 1 calc R U . . .
C34 C 0.0495(3) -0.0127(6) 0.3649(4) 0.134(2) Uani 1 1 d . . . . .
H34A H 0.055268 -0.051273 0.319698 0.160 Uiso 1 1 calc R U . . .
H34B H 0.013700 -0.047552 0.369367 0.160 Uiso 1 1 calc R U . . .
C31 C 0.1442(2) -0.1465(5) 0.5621(3) 0.1173(19) Uani 1 1 d . . . . .
H31A H 0.142167 -0.110274 0.609989 0.141 Uiso 1 1 calc R U . . .
H31B H 0.132401 -0.236798 0.560302 0.141 Uiso 1 1 calc R U . . .
C32 C 0.1003(3) -0.0760(16) 0.4960(4) 0.285(8) Uani 1 1 d . . . . .
C33 C 0.1015(4) -0.0515(9) 0.4383(6) 0.190(4) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
_geom_angle_publ_flag
Cl2 Pd1 Cl1 175.75(4) . . ?
Cl2 Pd1 Se2 86.12(2) . . ?
Cl1 Pd1 Se2 94.16(2) . . ?
Cl2 Pd1 Se1 93.22(2) . . ?
Cl1 Pd1 Se1 87.29(2) . . ?
Se2 Pd1 Se1 169.201(13) . . ?
C11 Se1 C12 95.71(12) . . ?
C11 Se1 Pd1 109.33(9) . . ?
C12 Se1 Pd1 95.84(9) . . ?
C23 Se2 C44 97.63(14) . . ?
C23 Se2 Pd1 102.48(9) . . ?
C44 Se2 Pd1 104.63(9) . . ?
C5 O1 C4 118.9(2) . . ?
C29 O3 C30 118.1(3) . . ?
C18 O2 C19 120.1(2) . . ?
C38 O4 C37 119.8(3) . . ?
C25 C24 C29 118.4(3) . . ?
C25 C24 C23 120.4(3) . . ?
C29 C24 C23 121.1(3) . . ?
C9 C10 C5 118.4(3) . . ?
C9 C10 C11 121.5(3) . . ?
C5 C10 C11 120.1(3) . . ?
C10 C9 C8 121.1(3) . . ?
O3 C29 C28 125.2(3) . . ?
O3 C29 C24 115.3(3) . . ?
C28 C29 C24 119.5(3) . . ?
O1 C5 C6 125.1(3) . . ?
O1 C5 C10 114.7(3) . . ?
C6 C5 C10 120.1(3) . . ?
C24 C23 Se2 109.91(19) . . ?
C26 C25 C24 121.6(4) . . ?
C27 C28 C29 119.8(4) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C8 C9 119.5(3) . . ?
O1 C4 C3 108.8(3) . . ?
C6 C7 C8 121.0(3) . . ?
C26 C27 C28 121.7(4) . . ?
C42 C43 C38 118.4(3) . . ?
C42 C43 C44 121.4(3) . . ?
C38 C43 C44 120.2(3) . . ?
C27 C26 C25 118.9(4) . . ?
C19 C20 C21 113.0(3) . . ?
C10 C11 Se1 109.93(18) . . ?
C43 C44 Se2 110.3(2) . . ?
C22 C21 C20 115.6(3) . . ?
C41 C42 C43 121.2(4) . . ?
C13 C12 Se1 111.30(19) . . ?
O2 C19 C20 106.2(3) . . ?
O4 C38 C39 124.5(3) . . ?
O4 C38 C43 115.3(3) . . ?
C39 C38 C43 120.2(4) . . ?
C14 C13 C18 118.3(3) . . ?
C14 C13 C12 122.2(3) . . ?
C18 C13 C12 119.5(3) . . ?
C21 C22 C1 115.6(3) . . ?
C40 C41 C42 118.7(4) . . ?
C4 C3 C2 117.4(3) . . ?
C2 C1 C22 115.0(3) . . ?
C15 C14 C13 121.2(4) . . ?
C34 C35 C36 113.0(5) . . ?
C1 C2 C3 113.3(3) . . ?
C40 C39 C38 119.8(4) . . ?
C41 C40 C39 121.7(4) . . ?
O2 C18 C17 124.7(3) . . ?
O2 C18 C13 114.3(3) . . ?
C17 C18 C13 121.0(3) . . ?
C37 C36 C35 116.7(5) . . ?
C16 C15 C14 120.0(4) . . ?
O3 C30 C31 107.6(4) . . ?
C18 C17 C16 119.2(4) . . ?
C36 C37 O4 113.2(4) . . ?
C15 C16 C17 120.4(4) . . ?
C35 C34 C33 112.5(6) . . ?
C30 C31 C32 117.4(5) . . ?
C33 C32 C31 130.5(11) . . ?
C32 C33 C34 128.3(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl2 2.2930(8) . ?
Pd1 Cl1 2.2979(8) . ?
Pd1 Se2 2.4306(4) . ?
Pd1 Se1 2.4320(3) . ?
Se1 C11 1.977(3) . ?
Se1 C12 1.982(3) . ?
Se2 C23 1.969(3) . ?
Se2 C44 1.977(3) . ?
O1 C5 1.362(4) . ?
O1 C4 1.432(4) . ?
O3 C29 1.363(4) . ?
O3 C30 1.443(4) . ?
O2 C18 1.356(4) . ?
O2 C19 1.426(4) . ?
O4 C38 1.365(4) . ?
O4 C37 1.441(5) . ?
C24 C25 1.385(4) . ?
C24 C29 1.403(4) . ?
C24 C23 1.494(4) . ?
C10 C9 1.380(4) . ?
C10 C5 1.410(4) . ?
C10 C11 1.491(4) . ?
C9 C8 1.382(5) . ?
C29 C28 1.384(5) . ?
C5 C6 1.385(4) . ?
C25 C26 1.368(5) . ?
C28 C27 1.365(6) . ?
C6 C7 1.372(5) . ?
C8 C7 1.373(5) . ?
C4 C3 1.504(5) . ?
C27 C26 1.365(6) . ?
C43 C42 1.387(5) . ?
C43 C38 1.398(5) . ?
C43 C44 1.498(4) . ?
C20 C19 1.496(5) . ?
C20 C21 1.514(5) . ?
C21 C22 1.509(5) . ?
C42 C41 1.379(6) . ?
C12 C13 1.490(4) . ?
C38 C39 1.373(5) . ?
C13 C14 1.380(5) . ?
C13 C18 1.395(5) . ?
C22 C1 1.527(5) . ?
C41 C40 1.365(6) . ?
C3 C2 1.531(5) . ?
C1 C2 1.490(5) . ?
C14 C15 1.378(6) . ?
C35 C34 1.522(7) . ?
C35 C36 1.525(6) . ?
C39 C40 1.368(6) . ?
C18 C17 1.379(5) . ?
C36 C37 1.427(7) . ?
C15 C16 1.366(6) . ?
C30 C31 1.506(6) . ?
C17 C16 1.391(6) . ?
C34 C33 1.567(9) . ?
C31 C32 1.512(11) . ?
C32 C33 1.095(9) . ?
