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#$Date: 2020-07-06 06:02:04 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704157.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_7704157
loop_
_publ_author_name
'Cheng, Ming-Chuan'
'Huang, Rui-Xiang'
'Liu, Yu-Chiao'
'Chiang, Ming-Hsi'
'Lee, Gene-Hsiang'
'Song, You'
'Lin, Tien-Sung'
'Peng, Shie-Ming'
_publ_section_title
;
 Structures and paramagnetism of five heterometallic pentanuclear metal
 strings containing as many as four different metals:
 NiPtCo₂Pd(tpda)₄Cl₂.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7299
_journal_page_last               7303
_journal_paper_doi               10.1039/d0dt01088j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C60.5 H45 Cl3 Co2 N20 Ni Pd Pt'
_chemical_formula_weight         1636.57
_chemical_name_systematic        NiPtCo2Pd(tpda)4Cl2
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-19 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5523(4)
_cell_length_b                   10.5523(4)
_cell_length_c                   27.0046(9)
_cell_measurement_reflns_used    6072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.73
_cell_volume                     3006.99(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9131
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.730
_exptl_absorpt_coefficient_mu    3.651
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       block
_exptl_crystal_F_000             1610
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.707
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1774
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0287
_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)+(0.0579P)²+6.4626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1557
_reflns_number_total             1774
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01088j2.cif
_cod_data_source_block           ic17583
_cod_depositor_comments
'Adding full bibliography for 7704154--7704159.cif.'
_cod_original_cell_volume        3007.0(2)
_cod_original_formula_sum        'C60.50 H45 Cl3 Co2 N20 Ni Pd Pt'
_cod_database_code               7704157
_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   0.668
_shelx_estimated_absorpt_t_max   0.689
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
Ni1 Ni 0.000000 1.000000 0.1791(3) 0.0209(14) Uani 0.5 4 d S T P A 1
Co2 Co 0.000000 1.000000 0.0780(3) 0.0110(12) Uani 0.5 4 d S T P A 1
Cl1 Cl 0.000000 1.000000 0.2634(5) 0.032(2) Uani 0.5 4 d S T P A 1
Pd1 Pd 0.000000 1.000000 0.1685(2) 0.0203(7) Uani 0.5 4 d S T P A 2
Pt1 Pt 0.000000 1.000000 0.08799(12) 0.0195(4) Uani 0.5 4 d S T P A 2
Cl2 Cl 0.000000 1.000000 0.2761(5) 0.037(2) Uani 0.5 4 d S T P A 2
Co3 Co 0.000000 1.000000 0.000000 0.0188(2) Uani 1 8 d S T P . .
N3 N -0.0641(3) 0.8273(3) 0.000000 0.0223(7) Uani 1 2 d S T P A .
C8 C -0.1490(5) 0.5802(4) 0.000000 0.0385(11) Uani 1 2 d S T P . .
H8 H -0.210185 0.516781 0.000000 0.046 Uiso 1 2 calc R U P B 1
N1 N 0.0603(8) 0.8128(11) 0.1684(4) 0.0243(19) Uani 0.5 1 d . . P A 1
N2 N -0.0026(5) 0.8136(5) 0.08661(16) 0.0226(11) Uani 0.5 1 d . . P A 1
C1 C 0.123(2) 0.761(2) 0.2056(9) 0.030(3) Uani 0.5 1 d . U P A 1
H1 H 0.126433 0.803889 0.235708 0.035 Uiso 0.5 1 calc R U P A 1
C2 C 0.1828(17) 0.6471(19) 0.2012(8) 0.044(4) Uani 0.5 1 d . U P A 1
H2 H 0.230991 0.616200 0.227366 0.053 Uiso 0.5 1 calc R U P A 1
C3 C 0.1724(12) 0.5781(15) 0.1587(6) 0.050(4) Uani 0.5 1 d . U P A 1
H3 H 0.204520 0.496145 0.156761 0.060 Uiso 0.5 1 calc R U P A 1
C4 C 0.1148(9) 0.6318(7) 0.1199(3) 0.044(2) Uani 0.5 1 d . . P A 1
H4 H 0.114731 0.590688 0.089449 0.052 Uiso 0.5 1 calc R U P A 1
C5 C 0.0539(6) 0.7504(6) 0.1247(2) 0.0250(13) Uani 0.5 1 d . . P A 1
C6 C -0.0548(8) 0.7549(6) 0.0463(2) 0.0209(13) Uani 0.5 1 d . . P A 1
C7 C -0.1005(10) 0.6305(9) 0.0467(3) 0.032(2) Uani 0.5 1 d . . P A 1
H7 H -0.100098 0.581941 0.075478 0.039 Uiso 0.5 1 calc R U P A 1
N1' N 0.1016(8) 0.8307(10) 0.1605(4) 0.0220(17) Uani 0.5 1 d . . P A 2
N2' N -0.1194(5) 0.8585(5) 0.07795(17) 0.0196(10) Uani 0.5 1 d . . P A 2
C1' C 0.101(2) 0.744(2) 0.2005(10) 0.034(4) Uani 0.5 1 d . U P A 2
H1' H 0.062533 0.770077 0.229768 0.040 Uiso 0.5 1 calc R U P A 2
C2' C 0.1523(15) 0.6282(19) 0.1997(9) 0.037(3) Uani 0.5 1 d . U P A 2
H2' H 0.148270 0.572775 0.226432 0.045 Uiso 0.5 1 calc R U P A 2
C3' C 0.2155(11) 0.5961(14) 0.1526(6) 0.036(3) Uani 0.5 1 d . U P A 2
H3' H 0.260435 0.520598 0.150257 0.043 Uiso 0.5 1 calc R U P A 2
C4' C 0.2095(7) 0.6755(6) 0.1120(2) 0.0305(14) Uani 0.5 1 d . . P A 2
H4' H 0.242495 0.649201 0.081763 0.037 Uiso 0.5 1 calc R U P A 2
C5' C 0.1537(6) 0.7958(5) 0.1163(2) 0.0224(12) Uani 0.5 1 d . . P A 2
C6' C -0.1179(7) 0.7783(6) 0.0378(2) 0.0192(12) Uani 0.5 1 d . . P A 2
C7' C -0.1574(9) 0.6509(8) 0.0391(3) 0.0285(18) Uani 0.5 1 d . . P A 2
H7' H -0.189715 0.617173 0.068298 0.034 Uiso 0.5 1 calc R U P A 2
C9 C 0.090(3) 1.01(3) 0.500000 0.22(7) Uiso 0.125 2 d DS . P C 1
H9A H 0.137828 1.086648 0.500000 0.259 Uiso 0.0625 1 calc R U P C -1
H9B H 0.150832 0.938730 0.500000 0.259 Uiso 0.0625 1 calc R U P C -1
Cl3 Cl 0.000000 1.000000 0.44617(19) 0.252(9) Uiso 0.5 4 d DS . 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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N1 Ni1 N1 164.2(7) 4_465 3_665 ?
N1 Ni1 N1 88.92(10) 4_465 2_575 ?
N1 Ni1 N1 88.92(10) 3_665 2_575 ?
N1 Ni1 N1 88.92(10) 4_465 . ?
N1 Ni1 N1 88.92(10) 3_665 . ?
N1 Ni1 N1 164.2(7) 2_575 . ?
N1 Ni1 Cl1 97.9(4) 4_465 . ?
N1 Ni1 Cl1 97.9(4) 3_665 . ?
N1 Ni1 Cl1 97.9(4) 2_575 . ?
N1 Ni1 Cl1 97.9(4) . . ?
N1 Ni1 Co2 82.1(4) 4_465 . ?
N1 Ni1 Co2 82.1(4) 3_665 . ?
N1 Ni1 Co2 82.1(4) 2_575 . ?
N1 Ni1 Co2 82.1(4) . . ?
Cl1 Ni1 Co2 180.0 . . ?
N2 Co2 N2 89.20(7) . 3_665 ?
N2 Co2 N2 166.5(6) . 2_575 ?
N2 Co2 N2 89.20(7) 3_665 2_575 ?
N2 Co2 N2 89.20(7) . 4_465 ?
N2 Co2 N2 166.5(6) 3_665 4_465 ?
N2 Co2 N2 89.20(7) 2_575 4_465 ?
N2 Co2 Co3 96.8(3) . . ?
N2 Co2 Co3 96.8(3) 3_665 . ?
N2 Co2 Co3 96.8(3) 2_575 . ?
N2 Co2 Co3 96.8(3) 4_465 . ?
N2 Co2 Ni1 83.2(3) . . ?
N2 Co2 Ni1 83.2(3) 3_665 . ?
N2 Co2 Ni1 83.2(3) 2_575 . ?
N2 Co2 Ni1 83.2(3) 4_465 . ?
Co3 Co2 Ni1 180.0 . . ?
N1' Pd1 N1' 89.39(7) . 3_665 ?
N1' Pd1 N1' 168.2(7) 4_465 3_665 ?
N1' Pd1 N1' 168.2(7) . 2_575 ?
N1' Pd1 N1' 89.39(7) 4_465 2_575 ?
N1' Pd1 N1' 89.39(7) 3_665 2_575 ?
N1' Pd1 Pt1 84.1(3) . . ?
N1' Pd1 Pt1 84.1(3) 4_465 . ?
N1' Pd1 Pt1 84.1(3) 3_665 . ?
N1' Pd1 Pt1 84.1(3) 2_575 . ?
N1' Pd1 Cl2 95.9(3) . . ?
N1' Pd1 Cl2 95.9(3) 4_465 . ?
N1' Pd1 Cl2 95.9(3) 3_665 . ?
N1' Pd1 Cl2 95.9(3) 2_575 . ?
Pt1 Pd1 Cl2 180.0 . . ?
N2' Pt1 N2' 88.92(4) 2_575 4_465 ?
N2' Pt1 N2' 88.92(4) 2_575 3_665 ?
N2' Pt1 N2' 164.2(3) 4_465 3_665 ?
N2' Pt1 N2' 164.2(3) 2_575 . ?
N2' Pt1 N2' 88.92(4) 4_465 . ?
N2' Pt1 N2' 88.92(4) 3_665 . ?
N2' Pt1 Pd1 97.91(16) 2_575 . ?
N2' Pt1 Pd1 97.91(16) 4_465 . ?
N2' Pt1 Pd1 97.91(16) 3_665 . ?
N2' Pt1 Pd1 97.90(16) . . ?
N2' Pt1 Co3 82.09(16) 2_575 . ?
N2' Pt1 Co3 82.09(16) 4_465 . ?
N2' Pt1 Co3 82.09(16) 3_665 . ?
N2' Pt1 Co3 82.10(16) . . ?
Pd1 Pt1 Co3 180.0 . . ?
N3 Co3 N3 180.0 . 9_575 ?
N3 Co3 N3 90.0 . 11_465 ?
N3 Co3 N3 90.0 9_575 11_465 ?
N3 Co3 N3 90.0 . 3_665 ?
N3 Co3 N3 90.0 9_575 3_665 ?
N3 Co3 N3 180.0 11_465 3_665 ?
N3 Co3 Co2 90.0 . 9_575 ?
N3 Co3 Co2 90.0 9_575 9_575 ?
N3 Co3 Co2 90.0 11_465 9_575 ?
N3 Co3 Co2 90.0 3_665 9_575 ?
N3 Co3 Co2 90.0 . . ?
N3 Co3 Co2 90.0 9_575 . ?
N3 Co3 Co2 90.0 11_465 . ?
N3 Co3 Co2 90.0 3_665 . ?
Co2 Co3 Co2 180.0 9_575 . ?
N3 Co3 Pt1 90.0 . . ?
N3 Co3 Pt1 90.0 9_575 . ?
N3 Co3 Pt1 90.0 11_465 . ?
N3 Co3 Pt1 90.0 3_665 . ?
N3 Co3 Pt1 90.0 . 9_575 ?
N3 Co3 Pt1 90.0 9_575 9_575 ?
N3 Co3 Pt1 90.0 11_465 9_575 ?
N3 Co3 Pt1 90.0 3_665 9_575 ?
Co2 Co3 Pt1 0.0 9_575 9_575 ?
Co2 Co3 Pt1 180.0 . 9_575 ?
C6' N3 C6' 106.0(6) 10 . ?
C6 N3 C6 116.7(6) . 10 ?
C6' N3 Co3 122.3(3) 10 . ?
C6' N3 Co3 122.3(3) . . ?
C6 N3 Co3 117.7(3) . . ?
C6 N3 Co3 117.7(3) 10 . ?
C7' C8 C7' 109.1(8) 10 . ?
C7 C8 C7 119.4(8) 10 . ?
C1 N1 C5 119.2(13) . . ?
C1 N1 Ni1 115.9(12) . . ?
C5 N1 Ni1 124.3(8) . . ?
C5 N2 C6 123.7(6) . . ?
C5 N2 Co2 124.7(5) . . ?
C6 N2 Co2 111.1(5) . . ?
N1 C1 C2 122(2) . . ?
C3 C2 C1 120.5(19) . . ?
C4 C3 C2 118.0(15) . . ?
C3 C4 C5 120.7(9) . . ?
N1 C5 N2 116.2(7) . . ?
N1 C5 C4 119.3(7) . . ?
N2 C5 C4 124.2(6) . . ?
N2 C6 C7 123.8(6) . . ?
N2 C6 N3 118.0(5) . . ?
C7 C6 N3 118.2(6) . . ?
C6 C7 C8 117.0(7) . . ?
C5' N1' C1' 119.7(13) . . ?
C5' N1' Pd1 121.8(7) . . ?
C1' N1' Pd1 118.1(12) . . ?
C6' N2' Pt1 124.5(4) . . ?
C5' N2' Pt1 112.5(4) 4_465 . ?
C2' C1' N1' 125(2) . . ?
C1' C2' C3' 114(2) . . ?
C4' C3' C2' 121.7(14) . . ?
C3' C4' C5' 120.1(8) . . ?
N1' C5' N2' 116.5(6) . 3_665 ?
N1' C5' C4' 119.0(7) . . ?
N2' C5' C4' 124.5(5) 3_665 . ?
N3 C6' N2' 112.7(5) . . ?
N3 C6' C7' 122.6(6) . . ?
N2' C6' C7' 124.3(6) . . ?
N3 C6' C6' 37.0(3) . 10 ?
C8 C7' C6' 120.6(7) . . ?
C9 C9 C9 89.997(17) 3_665 11_466 ?
C9 C9 Cl3 67.1(3) 3_665 . ?
C9 C9 Cl3 67.1(3) 11_466 . ?
C9 C9 Cl3 67.1(3) 3_665 9_576 ?
C9 C9 Cl3 67.1(3) 11_466 9_576 ?
Cl3 C9 Cl3 113.3(10) . 9_576 ?
C9 C9 C9 45.00(6) 3_665 9_576 ?
C9 C9 C9 45.00(5) 11_466 9_576 ?
Cl3 C9 C9 56.6(5) . 9_576 ?
Cl3 C9 C9 56.6(5) 9_576 9_576 ?
C9 Cl3 C9 66.7(10) 3_665 11_466 ?
C9 Cl3 C9 45.8(6) 3_665 9_576 ?
C9 Cl3 C9 45.8(6) 11_466 9_576 ?
C9 Cl3 C9 45.8(6) 3_665 . ?
C9 Cl3 C9 45.8(6) 11_466 . ?
C9 Cl3 C9 66.7(10) 9_576 . ?
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
Ni1 N1 2.095(12) 4_465 ?
Ni1 N1 2.095(12) 3_665 ?
Ni1 N1 2.095(12) 2_575 ?
Ni1 N1 2.095(12) . ?
Ni1 Cl1 2.277(14) . ?
Ni1 Co2 2.731(13) . ?
Co2 N2 1.981(5) . ?
Co2 N2 1.981(5) 3_665 ?
Co2 N2 1.981(5) 2_575 ?
Co2 N2 1.981(5) 4_465 ?
Co2 Co3 2.105(9) . ?
Pd1 N1' 2.095(11) . ?
Pd1 N1' 2.095(11) 4_465 ?
Pd1 N1' 2.095(11) 3_665 ?
Pd1 N1' 2.095(11) 2_575 ?
Pd1 Pt1 2.175(7) . ?
Pd1 Cl2 2.905(12) . ?
Pt1 N2' 1.972(5) 2_575 ?
Pt1 N2' 1.972(5) 4_465 ?
Pt1 N2' 1.972(5) 3_665 ?
Pt1 N2' 1.972(5) . ?
Pt1 Co3 2.376(3) . ?
Co3 N3 1.944(3) . ?
Co3 N3 1.944(3) 9_575 ?
Co3 N3 1.944(3) 11_465 ?
Co3 N3 1.944(3) 3_665 ?
N3 C6' 1.277(6) 10 ?
N3 C6' 1.277(6) . ?
N3 C6 1.467(7) . ?
N3 C6 1.467(7) 10 ?
C8 C7' 1.296(9) 10 ?
C8 C7' 1.296(9) . ?
C8 C7 1.461(9) 10 ?
C8 C7 1.461(9) . ?
N1 C1 1.32(3) . ?
N1 C5 1.353(13) . ?
N2 C5 1.364(7) . ?
N2 C6 1.369(8) . ?
C1 C2 1.36(3) . ?
C2 C3 1.36(3) . ?
C3 C4 1.338(17) . ?
C4 C5 1.412(9) . ?
C6 C7 1.399(12) . ?
N1' C5' 1.366(12) . ?
N1' C1' 1.41(3) . ?
N2' C6' 1.376(8) . ?
N2' C5' 1.375(7) 4_465 ?
C1' C2' 1.34(3) . ?
C2' C3' 1.47(3) . ?
C3' C4' 1.382(16) . ?
C4' C5' 1.404(9) . ?
C6' C7' 1.408(11) . ?
C6' C6' 2.040(12) 10 ?
C9 C9 1.35(2) 3_665 ?
C9 C9 1.35(2) 11_466 ?
C9 Cl3 1.740(7) . ?
C9 Cl3 1.740(7) 9_576 ?
C9 C9 1.91(3) 9_576 ?
