#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:02:04 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704154.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_7704154
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            'C61 H46 Cl4 Co3 N20 Pd2'
_chemical_formula_weight         1590.57
_chemical_name_systematic        CoPdCo2Pd(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   mixed
_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                   10.5246(4)
_cell_length_b                   10.5246(4)
_cell_length_c                   27.1616(11)
_cell_measurement_reflns_used    6289
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.07
_cell_volume                     3008.6(2)
_computing_cell_refinement       DENZ0-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6289
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.075
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.127
_refine_diff_density_max         1.566
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1762
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0450
_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)+(0.0722P)²+3.8122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1206
_reflns_number_total             1762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01088j2.cif
_cod_data_source_block           ic17479
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704154--7704159.cif.
;
_cod_original_cell_volume        3008.6(3)
_cod_database_code               7704154
_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   0.772
_shelx_estimated_absorpt_t_max   0.819
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
Co1 Co 0.500000 1.500000 0.3195(3) 0.0361(17) Uani 0.5 4 d S T P A 1
Co2 Co 0.500000 1.500000 0.4211(8) 0.028(2) Uani 0.5 4 d S T P A 1
Cl1 Cl 0.500000 1.500000 0.2372(5) 0.037(2) Uani 0.5 4 d S T P A 1
Pd1 Pd 0.500000 1.500000 0.33236(18) 0.0324(7) Uani 0.5 4 d S T P A 2
Pd2 Pd 0.500000 1.500000 0.4119(5) 0.0312(13) Uani 0.5 4 d S T P A 2
Cl2 Cl 0.500000 1.500000 0.2243(5) 0.042(3) Uani 0.5 4 d S T P A 2
Co3 Co 0.500000 1.500000 0.500000 0.0302(3) Uani 1 8 d S T P . .
N3 N 0.3265(3) 1.5626(4) 0.500000 0.0336(9) Uani 1 2 d S T P A .
C8 C 0.0778(5) 1.6464(5) 0.500000 0.0490(13) Uani 1 2 d S T P . .
H8 H 0.011310 1.708798 0.500000 0.059 Uiso 1 2 d R U P A .
N1 N 0.3104(13) 1.4346(11) 0.3313(4) 0.034(2) Uani 0.5 1 d . . P A 1
N2 N 0.3128(5) 1.5001(6) 0.41294(16) 0.0313(13) Uani 0.5 1 d . . P A 1
C1 C 0.256(2) 1.3746(14) 0.2952(8) 0.043(3) Uani 0.5 1 d . U P A 1
H1 H 0.298184 1.371655 0.264281 0.051 Uiso 0.5 1 calc R U P A 1
C2 C 0.139(3) 1.3147(17) 0.2996(10) 0.062(4) Uani 0.5 1 d . U P A 1
H2 H 0.103192 1.271366 0.272296 0.074 Uiso 0.5 1 calc R U P A 1
C3 C 0.0803(19) 1.3183(13) 0.3410(6) 0.069(5) Uani 0.5 1 d . U P A 1
H3 H -0.000642 1.279137 0.343953 0.082 Uiso 0.5 1 calc R U P A 1
C4 C 0.1325(7) 1.3774(8) 0.3804(3) 0.056(2) Uani 0.5 1 d . . P A 1
H4 H 0.090143 1.376666 0.411251 0.067 Uiso 0.5 1 calc R U P A 1
C5 C 0.2509(6) 1.4403(6) 0.3752(2) 0.0362(15) Uani 0.5 1 d . . P A 1
C6 C 0.2519(7) 1.5521(8) 0.4536(2) 0.0302(15) Uani 0.5 1 d . . P A 1
C7 C 0.1301(10) 1.5979(10) 0.4526(3) 0.041(2) Uani 0.5 1 d . . P A 1
H7 H 0.081443 1.598662 0.423111 0.049 Uiso 0.5 1 calc R U P A 1
N1' N 0.3307(13) 1.4011(10) 0.3425(4) 0.031(2) Uani 0.5 1 d . . P A 2
N2' N 0.3583(5) 1.6193(5) 0.42341(17) 0.0316(12) Uani 0.5 1 d . . P A 2
C1' C 0.248(2) 1.3984(15) 0.3030(7) 0.052(5) Uani 0.5 1 d . U P A 2
H1' H 0.275603 1.437810 0.273433 0.062 Uiso 0.5 1 calc R U P A 2
C2' C 0.131(3) 1.3442(17) 0.3029(10) 0.064(6) Uani 0.5 1 d . U P A 2
H2' H 0.077393 1.345395 0.274715 0.077 Uiso 0.5 1 calc R U P A 2
C3' C 0.0917(17) 1.2824(12) 0.3503(6) 0.045(3) Uani 0.5 1 d . U P A 2
H3' H 0.011723 1.241122 0.353007 0.054 Uiso 0.5 1 calc R U P A 2
C4' C 0.1736(7) 1.2866(7) 0.3896(3) 0.0405(16) Uani 0.5 1 d . . P A 2
H4' H 0.149105 1.249688 0.420078 0.049 Uiso 0.5 1 calc R U P A 2
C5' C 0.2944(6) 1.3454(6) 0.3853(2) 0.0310(14) Uani 0.5 1 d . . P A 2
C6' C 0.2769(7) 1.6165(7) 0.4636(2) 0.0302(16) Uani 0.5 1 d . . P A 2
C7' C 0.1490(9) 1.6563(10) 0.4623(3) 0.036(2) Uani 0.5 1 d . . P A 2
H7' H 0.115356 1.690988 0.432725 0.044 Uiso 0.5 1 calc R U P A 2
C9 C 0.0932(16) 1.00(2) 0.500000 0.300 Uiso 0.25 2 d DS U P B 1
H9A H 0.145634 1.081591 0.500000 0.360 Uiso 0.125 1 calc R U P B -1
H9B H 0.151322 0.929515 0.500000 0.360 Uiso 0.125 1 calc R U P B -1
Cl3 Cl 0.000000 1.000000 0.44700(17) 0.295(5) Uiso 1 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'
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 Co1 N1 88.70(11) 2_685 4_475 ?
N1 Co1 N1 88.70(10) 2_685 3_765 ?
N1 Co1 N1 162.7(7) 4_475 3_765 ?
N1 Co1 N1 162.7(7) 2_685 . ?
N1 Co1 N1 88.70(11) 4_475 . ?
N1 Co1 N1 88.70(11) 3_765 . ?
N1 Co1 Cl1 98.7(4) 2_685 . ?
N1 Co1 Cl1 98.7(4) 4_475 . ?
N1 Co1 Cl1 98.7(4) 3_765 . ?
N1 Co1 Cl1 98.7(4) . . ?
N1 Co1 Co2 81.3(4) 2_685 . ?
N1 Co1 Co2 81.3(4) 4_475 . ?
N1 Co1 Co2 81.3(4) 3_765 . ?
N1 Co1 Co2 81.3(4) . . ?
Cl1 Co1 Co2 180.0 . . ?
N2 Co2 N2 89.28(14) . 3_765 ?
N2 Co2 N2 89.28(14) . 4_475 ?
N2 Co2 N2 167.2(12) 3_765 4_475 ?
N2 Co2 N2 167.2(12) . 2_685 ?
N2 Co2 N2 89.28(14) 3_765 2_685 ?
N2 Co2 N2 89.28(14) 4_475 2_685 ?
N2 Co2 Co3 96.4(6) . . ?
N2 Co2 Co3 96.4(6) 3_765 . ?
N2 Co2 Co3 96.4(6) 4_475 . ?
N2 Co2 Co3 96.4(6) 2_685 . ?
N2 Co2 Co1 83.6(6) . . ?
N2 Co2 Co1 83.6(6) 3_765 . ?
N2 Co2 Co1 83.6(6) 4_475 . ?
N2 Co2 Co1 83.6(6) 2_685 . ?
Co3 Co2 Co1 180.0 . . ?
N1' Pd1 N1' 164.8(6) . 2_685 ?
N1' Pd1 N1' 89.00(8) . 3_765 ?
N1' Pd1 N1' 89.00(8) 2_685 3_765 ?
N1' Pd1 N1' 164.8(6) 4_475 3_765 ?
N1' Pd1 Pd2 82.4(3) . . ?
N1' Pd1 Pd2 82.4(3) 2_685 . ?
N1' Pd1 Pd2 82.4(3) 4_475 . ?
N1' Pd1 Pd2 82.4(3) 3_765 . ?
N1' Pd1 Cl2 97.6(3) . . ?
N1' Pd1 Cl2 97.6(3) 2_685 . ?
N1' Pd1 Cl2 97.6(3) 4_475 . ?
N1' Pd1 Cl2 97.6(3) 3_765 . ?
Pd2 Pd1 Cl2 180.0 . . ?
N2' Pd2 N2' 161.8(8) 4_475 3_765 ?
N2' Pd2 N2' 88.56(13) 4_475 2_685 ?
N2' Pd2 N2' 88.56(13) 3_765 2_685 ?
N2' Pd2 N2' 88.56(13) 4_475 . ?
N2' Pd2 N2' 88.56(13) 3_765 . ?
N2' Pd2 N2' 161.8(8) 2_685 . ?
N2' Pd2 Pd1 99.1(4) 4_475 . ?
N2' Pd2 Pd1 99.1(4) 3_765 . ?
N2' Pd2 Pd1 99.1(4) 2_685 . ?
N2' Pd2 Pd1 99.1(4) . . ?
N2' Pd2 Co3 80.9(4) 4_475 . ?
N2' Pd2 Co3 80.9(4) 3_765 . ?
N2' Pd2 Co3 80.9(4) 2_685 . ?
N2' Pd2 Co3 80.9(4) . . ?
Pd1 Pd2 Co3 180.0 . . ?
N3 Co3 N3 180.0 11_476 3_765 ?
N3 Co3 N3 90.000(1) 11_476 9_686 ?
N3 Co3 N3 90.000(1) 3_765 9_686 ?
N3 Co3 N3 90.000(1) 11_476 . ?
N3 Co3 N3 90.000(1) 3_765 . ?
N3 Co3 N3 180.0 9_686 . ?
N3 Co3 Co2 90.000(2) 11_476 9_686 ?
N3 Co3 Co2 90.000(2) 3_765 9_686 ?
N3 Co3 Co2 90.000(2) 9_686 9_686 ?
N3 Co3 Co2 90.000(2) . 9_686 ?
N3 Co3 Co2 90.000(2) 11_476 . ?
N3 Co3 Co2 90.000(2) 3_765 . ?
N3 Co3 Co2 90.000(2) 9_686 . ?
N3 Co3 Co2 90.000(2) . . ?
Co2 Co3 Co2 180.0 9_686 . ?
N3 Co3 Pd2 90.000(1) 11_476 . ?
N3 Co3 Pd2 90.000(1) 3_765 . ?
N3 Co3 Pd2 90.000(1) 9_686 . ?
N3 Co3 Pd2 90.000(1) . . ?
N3 Co3 Pd2 90.000(1) 11_476 9_686 ?
N3 Co3 Pd2 90.000(1) 3_765 9_686 ?
N3 Co3 Pd2 90.000(1) 9_686 9_686 ?
N3 Co3 Pd2 90.000(1) . 9_686 ?
Co2 Co3 Pd2 0.000(2) 9_686 9_686 ?
Co2 Co3 Pd2 180.0 . 9_686 ?
C6' N3 C6' 104.1(7) 10_556 . ?
C6 N3 C6 115.7(6) . 10_556 ?
C6' N3 Co3 123.0(4) 10_556 . ?
C6' N3 Co3 123.1(4) . . ?
C6 N3 Co3 118.1(3) . . ?
C6 N3 Co3 118.1(3) 10_556 . ?
C7' C8 C7' 107.1(9) 10_556 . ?
C7 C8 C7 119.5(9) . 10_556 ?
C1 N1 C5 119.0(16) . . ?
C1 N1 Co1 117.0(13) . . ?
C5 N1 Co1 123.6(8) . . ?
C5 N2 C6 123.9(6) . . ?
C5 N2 Co2 123.8(7) . . ?
C6 N2 Co2 111.7(7) . . ?
N1 C1 C2 123(2) . . ?
C3 C2 C1 119(2) . . ?
C2 C3 C4 121(2) . . ?
C3 C4 C5 119.5(11) . . ?
N1 C5 N2 117.5(8) . . ?
N1 C5 C4 118.3(8) . . ?
N2 C5 C4 124.0(6) . . ?
C7 C6 N2 123.7(7) . . ?
C7 C6 N3 119.0(6) . . ?
N2 C6 N3 117.3(6) . . ?
C6 C7 C8 116.7(7) . . ?
C5' N1' C1' 118.6(15) . . ?
C5' N1' Pd1 124.7(8) . . ?
C1' N1' Pd1 116.5(13) . . ?
C5' N2' C6' 122.8(6) 4_475 . ?
C5' N2' Pd2 111.9(5) 4_475 . ?
C6' N2' Pd2 125.3(5) . . ?
C2' C1' N1' 125.6(19) . . ?
C1' C2' C3' 115(2) . . ?
C4' C3' C2' 118.7(18) . . ?
C3' C4' C5' 120.8(9) . . ?
N1' C5' N2' 114.5(8) . 3_765 ?
N1' C5' C4' 120.7(8) . . ?
N2' C5' C4' 124.7(6) 3_765 . ?
N3 C6' N2' 111.8(6) . . ?
N3 C6' C7' 123.5(7) . . ?
N2' C6' C7' 124.3(7) . . ?
N3 C6' C6' 38.0(4) . 10_556 ?
C8 C7' C6' 121.1(7) . . ?
C9 C9 C9 90.00(10) 11_466 3_665 ?
C9 C9 Cl3 66.5(3) 11_466 . ?
C9 C9 Cl3 66.5(3) 3_665 . ?
C9 C9 Cl3 66.5(3) 11_466 9_576 ?
C9 C9 Cl3 66.5(3) 3_665 9_576 ?
Cl3 C9 Cl3 111.4(9) . 9_576 ?
C9 C9 C9 45.00(2) 11_466 9_576 ?
C9 C9 C9 45.00(4) 3_665 9_576 ?
Cl3 C9 C9 55.7(5) . 9_576 ?
Cl3 C9 C9 55.7(5) 9_576 9_576 ?
C9 Cl3 C9 47.0(6) . 3_665 ?
C9 Cl3 C9 68.6(9) . 9_576 ?
C9 Cl3 C9 47.0(6) 3_665 9_576 ?
C9 Cl3 C9 47.0(6) . 11_466 ?
C9 Cl3 C9 68.6(9) 3_665 11_466 ?
C9 Cl3 C9 47.0(6) 9_576 11_466 ?
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
Co1 N1 2.135(15) 2_685 ?
Co1 N1 2.135(15) 4_475 ?
Co1 N1 2.135(15) 3_765 ?
Co1 N1 2.135(15) . ?
Co1 Cl1 2.235(15) . ?
Co1 Co2 2.76(2) . ?
Co2 N2 1.983(6) . ?
Co2 N2 1.983(6) 3_765 ?
Co2 N2 1.983(6) 4_475 ?
Co2 N2 1.983(6) 2_685 ?
Co2 Co3 2.14(2) . ?
Pd1 N1' 2.082(15) . ?
Pd1 N1' 2.082(15) 2_685 ?
Pd1 N1' 2.082(15) 4_475 ?
Pd1 N1' 2.082(15) 3_765 ?
Pd1 Pd2 2.160(14) . ?
Pd1 Cl2 2.935(14) . ?
Pd2 N2' 1.974(6) 4_475 ?
Pd2 N2' 1.974(6) 3_765 ?
Pd2 N2' 1.974(6) 2_685 ?
Pd2 N2' 1.974(6) . ?
Pd2 Co3 2.393(13) . ?
Co3 N3 1.941(4) 11_476 ?
Co3 N3 1.941(4) 3_765 ?
Co3 N3 1.941(4) 9_686 ?
Co3 N3 1.941(4) . ?
N3 C6' 1.254(7) 10_556 ?
N3 C6' 1.254(7) . ?
N3 C6 1.490(7) . ?
N3 C6 1.490(7) 10_556 ?
C8 C7' 1.274(10) 10_556 ?
C8 C7' 1.274(10) . ?
C8 C7 1.492(9) . ?
C8 C7 1.492(9) 10_556 ?
N1 C1 1.30(2) . ?
N1 C5 1.349(15) . ?
N2 C5 1.367(8) . ?
N2 C6 1.388(8) . ?
C1 C2 1.39(4) . ?
C2 C3 1.28(3) . ?
C3 C4 1.354(19) . ?
C4 C5 1.417(10) . ?
C6 C7 1.369(12) . ?
N1' C5' 1.357(14) . ?
N1' C1' 1.38(3) . ?
N2' C5' 1.383(8) 4_475 ?
N2' C6' 1.388(9) . ?
C1' C2' 1.36(4) . ?
C2' C3' 1.50(3) . ?
C3' C4' 1.374(18) . ?
C4' C5' 1.419(9) . ?
C6' C7' 1.410(12) . ?
C6' C6' 1.978(13) 10_556 ?
C9 C9 1.39(2) 11_466 ?
C9 C9 1.39(2) 3_665 ?
C9 Cl3 1.743(7) . ?
C9 Cl3 1.743(7) 9_576 ?
C9 C9 1.96(3) 9_576 ?
