#------------------------------------------------------------------------------
#$Date: 2020-09-06 10:09:08 +0200 (dom 06 de sep de 2020) $
#$Revision: 255947 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/68/7126854.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_7126854
loop_
_publ_author_name
'Meena, Neha'
'Sharma, Shobha'
'Bhatt, Ramprasad'
'Shinde, Vikki N.'
'Sunda, Anurag Prakash'
'Bhuvanesh, Nattamai'
'Kumar, Anil'
'Joshi, Hemant'
_publ_section_title
;
 A selenium-coordinated palladium(ii) trans-dichloride molecular rotor as
 a catalyst for site-selective annulation of
 2-arylimidazo[1,2-a]pyridines.
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10223
_journal_page_last               10226
_journal_paper_doi               10.1039/d0cc03599h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C56 H52 Cl2 O4 Pd Se2'
_chemical_formula_sum            'C56 H52 Cl2 O4 Pd Se2'
_chemical_formula_weight         1124.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-05 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                101.732(2)
_cell_angle_beta                 100.174(2)
_cell_angle_gamma                97.026(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2319(4)
_cell_length_b                   10.9599(5)
_cell_length_c                   14.1131(8)
_cell_measurement_reflns_used    7141
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.493
_cell_measurement_theta_min      2.549
_cell_volume                     1210.44(11)
_computing_cell_refinement
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_data_reduction
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11864
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.548
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.044
_exptl_absorpt_correction_T_max  0.3334
_exptl_absorpt_correction_T_min  0.2686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0929 before and 0.0421 after correction. The Ratio of minimum to maximum transmission is 0.8056. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0253
_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)+(0.0124P)²+1.0927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3579
_reflns_number_total             4210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03599h2.cif
_cod_data_source_block           hj44
_cod_depositor_comments
'Adding full bibliography for 7126854--7126855.cif.'
_cod_database_code               7126854
_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_max   0.976
_shelx_estimated_absorpt_t_min   0.817
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.500000 0.500000 0.500000 0.01856(8) Uani 1 2 d S T P . .
Se1 Se 0.55200(3) 0.64596(2) 0.39518(2) 0.02073(8) Uani 1 1 d . . . . .
Cl1 Cl 0.74305(8) 0.42319(6) 0.48648(5) 0.02809(16) Uani 1 1 d . . . . .
O1 O 0.6564(2) 0.95109(16) 0.41777(14) 0.0277(4) Uani 1 1 d . . . . .
O2 O 0.3452(2) 0.51157(18) 0.16211(14) 0.0307(5) Uani 1 1 d . . . . .
C1 C 0.7625(3) 0.7483(2) 0.4802(2) 0.0241(6) Uani 1 1 d . . . . .
H1A H 0.734783 0.807138 0.535969 0.029 Uiso 1 1 calc R . . . .
H1B H 0.831791 0.691338 0.508297 0.029 Uiso 1 1 calc R . . . .
C2 C 0.8620(3) 0.8224(2) 0.4264(2) 0.0241(6) Uani 1 1 d . . . . .
C3 C 1.0139(3) 0.7924(3) 0.4084(2) 0.0300(7) Uani 1 1 d . . . . .
H3 H 1.053801 0.723005 0.430383 0.036 Uiso 1 1 calc R . . . .
C4 C 1.1094(3) 0.8609(3) 0.3592(2) 0.0345(7) Uani 1 1 d . . . . .
H4 H 1.214011 0.839422 0.348367 0.041 Uiso 1 1 calc R . . . .
C5 C 1.0500(4) 0.9609(3) 0.3262(2) 0.0353(7) Uani 1 1 d . . . . .
H5 H 1.113332 1.007361 0.291251 0.042 Uiso 1 1 calc R . . . .
C6 C 0.8984(3) 0.9938(3) 0.3438(2) 0.0319(7) Uani 1 1 d . . . . .
H6 H 0.858286 1.062553 0.320975 0.038 Uiso 1 1 calc R . . . .
C7 C 0.8060(3) 0.9261(2) 0.3946(2) 0.0249(6) Uani 1 1 d . . . . .
C8 C 0.6044(4) 1.0687(2) 0.4071(2) 0.0306(7) Uani 1 1 d . . . . .
H8A H 0.705098 1.133656 0.419007 0.037 Uiso 1 1 calc R . . . .
H8B H 0.539824 1.095537 0.458312 0.037 Uiso 1 1 calc R . . . .
C9 C 0.4992(3) 1.0629(2) 0.3070(2) 0.0263(6) Uani 1 1 d . . . . .
C10 C 0.4360(3) 1.1714(3) 0.2906(2) 0.0297(7) Uani 1 1 d . . . . .
H10 H 0.464066 1.246772 0.341314 0.036 Uiso 1 1 calc R . . . .
C11 C 0.3341(4) 1.1702(3) 0.2021(2) 0.0360(7) Uani 1 1 d . . . . .
H11 H 0.292523 1.244709 0.191971 0.043 Uiso 1 1 calc R . . . .
C12 C 0.2916(4) 1.0609(3) 0.1276(2) 0.0434(8) Uani 1 1 d . . . . .
H12 H 0.220305 1.059559 0.066517 0.052 Uiso 1 1 calc R . . . .
C13 C 0.3543(4) 0.9538(3) 0.1433(2) 0.0444(8) Uani 1 1 d . . . . .
H13 H 0.326038 0.878603 0.092455 0.053 Uiso 1 1 calc R . . . .
C14 C 0.4581(4) 0.9547(3) 0.2324(2) 0.0360(7) Uani 1 1 d . . . . .
H14 H 0.501000 0.880517 0.241932 0.043 Uiso 1 1 calc R . . . .
C15 C 0.6486(3) 0.5526(2) 0.2887(2) 0.0256(6) Uani 1 1 d . . . . .
H15A H 0.769732 0.555806 0.313350 0.031 Uiso 1 1 calc R . . . .
H15B H 0.594497 0.462964 0.269805 0.031 Uiso 1 1 calc R . . . .
C16 C 0.6238(3) 0.6087(2) 0.1994(2) 0.0257(6) Uani 1 1 d . . . . .
C17 C 0.7538(4) 0.6834(3) 0.1770(2) 0.0330(7) Uani 1 1 d . . . . .
H17 H 0.861821 0.699008 0.218603 0.040 Uiso 1 1 calc R . . . .
C18 C 0.7293(4) 0.7356(3) 0.0952(2) 0.0390(8) Uani 1 1 d . . . . .
H18 H 0.819332 0.787829 0.081793 0.047 Uiso 1 1 calc R . . . .
C19 C 0.5749(4) 0.7116(3) 0.0335(2) 0.0375(7) Uani 1 1 d . . . . .
H19 H 0.558511 0.746976 -0.022937 0.045 Uiso 1 1 calc R . . . .
C20 C 0.4427(4) 0.6365(3) 0.0527(2) 0.0314(7) Uani 1 1 d . . . . .
H20 H 0.336089 0.619411 0.009494 0.038 Uiso 1 1 calc R . . . .
C21 C 0.4674(4) 0.5862(2) 0.1358(2) 0.0278(6) Uani 1 1 d . . . . .
C22 C 0.1779(4) 0.4968(3) 0.1060(2) 0.0343(7) Uani 1 1 d . . . . .
H22A H 0.172606 0.456326 0.035867 0.041 Uiso 1 1 calc R . . . .
H22B H 0.142104 0.580263 0.109122 0.041 Uiso 1 1 calc R . . . .
C23 C 0.0660(4) 0.4157(3) 0.1497(2) 0.0311(7) Uani 1 1 d . . . . .
C24 C -0.0429(4) 0.3115(3) 0.0901(2) 0.0403(8) Uani 1 1 d . . . . .
H24 H -0.043694 0.288581 0.021403 0.048 Uiso 1 1 calc R . . . .
C25 C -0.1520(4) 0.2398(3) 0.1311(3) 0.0508(9) Uani 1 1 d . . . . .
H25 H -0.228467 0.168750 0.090453 0.061 Uiso 1 1 calc R . . . .
C26 C -0.1470(4) 0.2738(4) 0.2312(3) 0.0502(10) Uani 1 1 d . . . . .
H26 H -0.223470 0.227483 0.259261 0.060 Uiso 1 1 calc R . . . .
C27 C -0.0340(4) 0.3726(3) 0.2903(3) 0.0448(9) Uani 1 1 d . . . . .
H27 H -0.028072 0.392021 0.359642 0.054 Uiso 1 1 calc R . . . .
C28 C 0.0719(4) 0.4446(3) 0.2502(2) 0.0385(8) Uani 1 1 d . . . . .
H28 H 0.149360 0.514449 0.291821 0.046 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'
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
Se1 Pd1 Se1 180.0 2_666 . ?
Cl1 Pd1 Se1 92.149(17) . . ?
Cl1 Pd1 Se1 92.150(17) 2_666 2_666 ?
Cl1 Pd1 Se1 87.851(17) . 2_666 ?
Cl1 Pd1 Se1 87.850(17) 2_666 . ?
Cl1 Pd1 Cl1 180.0 . 2_666 ?
C1 Se1 Pd1 97.98(7) . . ?
C15 Se1 Pd1 105.94(7) . . ?
C15 Se1 C1 98.48(12) . . ?
C7 O1 C8 118.9(2) . . ?
C21 O2 C22 117.2(2) . . ?
Se1 C1 H1A 108.9 . . ?
Se1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 Se1 113.27(18) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 C7 118.4(2) . . ?
C7 C2 C1 120.9(2) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
O1 C7 C2 114.4(2) . . ?
O1 C7 C6 125.0(2) . . ?
C6 C7 C2 120.5(2) . . ?
O1 C8 H8A 108.8 . . ?
O1 C8 H8B 108.8 . . ?
O1 C8 C9 113.9(2) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C10 C9 C8 118.3(2) . . ?
C14 C9 C8 122.9(2) . . ?
C14 C9 C10 118.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 120.2(3) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
Se1 C15 H15A 109.5 . . ?
Se1 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 Se1 110.94(17) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 C21 117.7(3) . . ?
C21 C16 C15 120.5(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
O2 C21 C16 114.7(2) . . ?
O2 C21 C20 124.2(3) . . ?
C20 C21 C16 121.2(3) . . ?
O2 C22 H22A 110.2 . . ?
O2 C22 H22B 110.2 . . ?
O2 C22 C23 107.7(2) . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.2 . . ?
C23 C22 H22B 110.2 . . ?
C24 C23 C22 120.5(3) . . ?
C28 C23 C22 120.0(3) . . ?
C28 C23 C24 119.6(3) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
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 Se1 2.4391(3) . ?
Pd1 Se1 2.4391(3) 2_666 ?
Pd1 Cl1 2.2869(6) 2_666 ?
Pd1 Cl1 2.2869(6) . ?
Se1 C1 1.986(3) . ?
Se1 C15 1.984(2) . ?
O1 C7 1.374(3) . ?
O1 C8 1.434(3) . ?
O2 C21 1.369(3) . ?
O2 C22 1.434(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.488(4) . ?
C2 C3 1.384(4) . ?
C2 C7 1.403(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.505(4) . ?
C9 C10 1.400(4) . ?
C9 C14 1.377(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.503(4) . ?
C16 C17 1.388(4) . ?
C16 C21 1.396(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.497(4) . ?
C23 C24 1.382(4) . ?
C23 C28 1.379(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.359(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(4) . ?
C28 H28 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C1 C2 C3 -111.3(3) . . . . ?
Se1 C1 C2 C7 70.2(3) . . . . ?
Se1 C15 C16 C17 104.3(3) . . . . ?
Se1 C15 C16 C21 -76.0(3) . . . . ?
O1 C8 C9 C10 177.3(2) . . . . ?
O1 C8 C9 C14 -0.6(4) . . . . ?
O2 C22 C23 C24 -129.2(3) . . . . ?
O2 C22 C23 C28 50.5(3) . . . . ?
C1 C2 C3 C4 -179.4(3) . . . . ?
C1 C2 C7 O1 0.2(4) . . . . ?
C1 C2 C7 C6 -179.4(3) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C2 C7 O1 -178.4(2) . . . . ?
C3 C2 C7 C6 2.1(4) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 O1 178.8(3) . . . . ?
C5 C6 C7 C2 -1.7(4) . . . . ?
C7 O1 C8 C9 91.0(3) . . . . ?
C7 C2 C3 C4 -0.8(4) . . . . ?
C8 O1 C7 C2 167.5(2) . . . . ?
C8 O1 C7 C6 -13.0(4) . . . . ?
C8 C9 C10 C11 -177.5(3) . . . . ?
C8 C9 C14 C13 177.1(3) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C9 C14 C13 -0.8(4) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C13 C14 C9 0.5(5) . . . . ?
C14 C9 C10 C11 0.5(4) . . . . ?
C15 C16 C17 C18 -179.4(3) . . . . ?
C15 C16 C21 O2 0.1(4) . . . . ?
C15 C16 C21 C20 -179.5(2) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C17 C16 C21 O2 179.8(2) . . . . ?
C17 C16 C21 C20 0.2(4) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 O2 179.5(2) . . . . ?
C19 C20 C21 C16 -1.0(4) . . . . ?
C21 O2 C22 C23 -178.2(2) . . . . ?
C21 C16 C17 C18 0.9(4) . . . . ?
C22 O2 C21 C16 173.2(2) . . . . ?
C22 O2 C21 C20 -7.2(4) . . . . ?
C22 C23 C24 C25 -177.1(3) . . . . ?
C22 C23 C28 C27 178.1(3) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C23 C28 C27 -2.2(4) . . . . ?
C24 C25 C26 C27 -2.3(5) . . . . ?
C25 C26 C27 C28 3.3(5) . . . . ?
C26 C27 C28 C23 -1.1(4) . . . . ?
C28 C23 C24 C25 3.2(4) . . . . ?
