#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/07/7010727.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_7010727
loop_
_publ_author_name
'Toni-J. J. Kinnunen'
'Matti Haukka'
'Matti Nousiainen'
'Antti Patrikka'
'Tapani A. Pakkanen'
_publ_section_title
;
 Electron withdrawing and electron donating effects of 4,4'-bipyridine
 substituents on ruthenium mono(bipyridine) complexes
;
_journal_issue                   18
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              2649
_journal_page_last               2654
_journal_paper_doi               10.1039/b103067c
_journal_year                    2001
_chemical_formula_sum            'C21 H25 Cl5 N2 O2 Ru'
_chemical_formula_weight         615.75
_chemical_name_common            trans(Cl)-[Ru(4,4'-TBubpy)(CO)2Cl2]
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.11310(10)
_cell_length_b                   13.9583(2)
_cell_length_c                   15.9437(2)
_cell_measurement_temperature    120(2)
_cell_volume                     2695.73(6)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL v.5.1 (Bruker Axs, 1998)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33328
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.26723
_exptl_absorpt_correction_T_min  0.23630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Xprep in Shelxtl v. 5.1 (Bruker AXS, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0631P)²+10.5256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                2341
_reflns_number_total             2542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103067c.txt
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               7010727
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.14009(3) 0.2500 0.01353(3) 0.01971(18) Uani 1 2 d S . .
Cl1 Cl -0.02722(11) 0.2500 -0.06688(8) 0.0265(3) Uani 1 2 d S . .
Cl2 Cl 0.29609(11) 0.2500 0.10481(9) 0.0276(3) Uani 1 2 d S . .
C1 C 0.2074(3) 0.3435(3) -0.0540(2) 0.0294(9) Uani 1 1 d . . .
O1 O 0.2502(3) 0.4000(3) -0.0937(2) 0.0478(9) Uani 1 1 d . . .
N1 N 0.0646(2) 0.1557(2) 0.09936(18) 0.0197(6) Uani 1 1 d . . .
C10 C 0.0624(3) 0.0601(3) 0.0933(2) 0.0231(8) Uani 1 1 d . . .
H10 H 0.0915 0.0311 0.0442 0.028 Uiso 1 1 calc R . .
C11 C 0.0197(3) 0.0017(3) 0.1552(2) 0.0226(8) Uani 1 1 d . . .
H11 H 0.0195 -0.0658 0.1479 0.027 Uiso 1 1 calc R . .
C12 C -0.0230(3) 0.0414(3) 0.2283(2) 0.0211(7) Uani 1 1 d . . .
C13 C -0.0224(3) 0.1418(3) 0.2332(2) 0.0217(8) Uani 1 1 d . . .
H13 H -0.0522 0.1723 0.2814 0.026 Uiso 1 1 calc R . .
C14 C 0.0207(3) 0.1968(2) 0.1692(2) 0.0196(7) Uani 1 1 d . . .
C4 C -0.0709(3) -0.0192(3) 0.2997(2) 0.0265(8) Uani 1 1 d . . .
C41 C -0.0232(4) 0.0148(3) 0.3844(3) 0.0348(10) Uani 1 1 d . . .
H41A H -0.0521 -0.0256 0.4296 0.052 Uiso 1 1 calc R . .
H41B H -0.0449 0.0815 0.3943 0.052 Uiso 1 1 calc R . .
H41C H 0.0575 0.0102 0.3830 0.052 Uiso 1 1 calc R . .
C42 C -0.1970(4) -0.0054(3) 0.3005(3) 0.0349(10) Uani 1 1 d . . .
H42A H -0.2278 -0.0264 0.2467 0.052 Uiso 1 1 calc R . .
H42B H -0.2142 0.0624 0.3093 0.052 Uiso 1 1 calc R . .
H42C H -0.2292 -0.0435 0.3460 0.052 Uiso 1 1 calc R . .
C44 C -0.0444(5) -0.1254(3) 0.2881(3) 0.0452(12) Uani 1 1 d . . .
H43A H -0.0784 -0.1485 0.2361 0.068 Uiso 1 1 calc R . .
H43B H -0.0736 -0.1618 0.3357 0.068 Uiso 1 1 calc R . .
H43C H 0.0358 -0.1340 0.2849 0.068 Uiso 1 1 calc R . .
C99 C 0.2360(7) 0.2500 0.4422(5) 0.060(2) Uani 1 2 d S . .
Cl5 Cl 0.0986(3) 0.2500 0.48819(17) 0.0873(9) Uani 1 2 d S . .
Cl6A Cl 0.1636(15) 0.203(3) 0.5046(11) 0.126(3) Uani 0.085(2) 1 d P . 1
Cl7A Cl 0.2523(11) 0.1608(11) 0.3897(12) 0.0454(8) Uani 0.085(2) 1 d P . 1
Cl6B Cl 0.2239(2) 0.2500 0.33311(18) 0.126(3) Uani 0.830(4) 2 d SP . 2
Cl7B Cl 0.2586(2) 0.1142(2) 0.4378(2) 0.0454(8) Uani 0.415(2) 1 d P . 2
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'
Ru Ru -1.2594 0.8363 '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
C1 Ru1 C1 88.0(3) . 7_565 ?
C1 Ru1 N1 97.29(15) . 7_565 ?
C1 Ru1 N1 174.05(15) 7_565 7_565 ?
C1 Ru1 N1 174.05(15) . . ?
C1 Ru1 N1 97.29(15) 7_565 . ?
N1 Ru1 N1 77.27(16) 7_565 . ?
C1 Ru1 Cl2 90.34(12) . . ?
C1 Ru1 Cl2 90.34(12) 7_565 . ?
N1 Ru1 Cl2 87.00(8) 7_565 . ?
N1 Ru1 Cl2 87.00(8) . . ?
C1 Ru1 Cl1 93.46(12) . . ?
C1 Ru1 Cl1 93.46(12) 7_565 . ?
N1 Ru1 Cl1 88.87(8) 7_565 . ?
N1 Ru1 Cl1 88.87(8) . . ?
Cl2 Ru1 Cl1 174.71(5) . . ?
O1 C1 Ru1 178.4(4) . . ?
C10 N1 C14 118.1(3) . . ?
C10 N1 Ru1 125.8(3) . . ?
C14 N1 Ru1 116.0(2) . . ?
N1 C10 C11 123.0(3) . . ?
N1 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 116.3(3) . . ?
C11 C12 C4 122.9(3) . . ?
C13 C12 C4 120.8(3) . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N1 C14 C13 121.3(3) . . ?
N1 C14 C14 114.9(2) . 7_565 ?
C13 C14 C14 123.8(2) . 7_565 ?
C44 C4 C12 111.5(3) . . ?
C44 C4 C42 109.3(4) . . ?
C12 C4 C42 108.3(3) . . ?
C44 C4 C41 109.0(4) . . ?
C12 C4 C41 109.8(3) . . ?
C42 C4 C41 109.0(3) . . ?
C4 C41 H41A 109.5 . . ?
C4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C4 C42 H42A 109.5 . . ?
C4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C4 C44 H43A 109.5 . . ?
C4 C44 H43B 109.5 . . ?
H43A C44 H43B 109.5 . . ?
C4 C44 H43C 109.5 . . ?
H43A C44 H43C 109.5 . . ?
H43B C44 H43C 109.5 . . ?
Cl6A C99 Cl6A 53(3) 7_565 . ?
Cl6A C99 Cl7A 144.7(15) 7_565 . ?
Cl6A C99 Cl7A 94.6(17) . . ?
Cl6A C99 Cl7A 94.6(17) 7_565 7_565 ?
Cl6A C99 Cl7A 144.7(15) . 7_565 ?
Cl7A C99 Cl7A 110.8(16) . 7_565 ?
Cl6A C99 Cl6B 128.3(11) 7_565 . ?
Cl6A C99 Cl6B 128.3(11) . . ?
Cl7A C99 Cl6B 57.3(8) . . ?
Cl7A C99 Cl6B 57.3(8) 7_565 . ?
Cl6A C99 Cl5 35.7(10) 7_565 . ?
Cl6A C99 Cl5 35.7(10) . . ?
Cl7A C99 Cl5 110.1(6) . . ?
Cl7A C99 Cl5 110.1(6) 7_565 . ?
Cl6B C99 Cl5 109.0(4) . . ?
Cl6A C99 Cl7B 70.5(15) 7_565 7_565 ?
Cl6A C99 Cl7B 123.4(16) . 7_565 ?
Cl7A C99 Cl7B 140.8(9) . 7_565 ?
Cl7A C99 Cl7B 31.5(7) 7_565 7_565 ?
Cl6B C99 Cl7B 88.6(3) . 7_565 ?
Cl5 C99 Cl7B 98.4(3) . 7_565 ?
Cl6A C99 Cl7B 123.4(16) 7_565 . ?
Cl6A C99 Cl7B 70.5(15) . . ?
Cl7A C99 Cl7B 31.5(7) . . ?
Cl7A C99 Cl7B 140.8(9) 7_565 . ?
Cl6B C99 Cl7B 88.6(3) . . ?
Cl5 C99 Cl7B 98.4(3) . . ?
Cl7B C99 Cl7B 163.0(6) 7_565 . ?
Cl6A Cl5 Cl6A 77(4) 7_565 . ?
Cl6A Cl5 C99 54.6(12) 7_565 . ?
Cl6A Cl5 C99 54.6(12) . . ?
Cl5 Cl6A Cl6A 51.4(19) . 7_565 ?
Cl5 Cl6A C99 89.7(18) . . ?
Cl6A Cl6A C99 63.5(15) 7_565 . ?
Cl5 Cl6A Cl7A 108.8(12) . . ?
Cl6A Cl6A Cl7A 105.4(11) 7_565 . ?
C99 Cl6A Cl7A 43.2(8) . . ?
C99 Cl7A Cl6A 42.1(11) . . ?
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
Ru1 C1 1.878(4) . ?
Ru1 C1 1.878(4) 7_565 ?
Ru1 N1 2.107(3) 7_565 ?
Ru1 N1 2.107(3) . ?
Ru1 Cl2 2.3852(13) . ?
Ru1 Cl1 2.3981(13) . ?
C1 O1 1.137(5) . ?
N1 C10 1.339(5) . ?
N1 C14 1.361(5) . ?
C10 C11 1.380(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(5) . ?
C12 C4 1.532(5) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9500 . ?
C14 C14 1.486(7) 7_565 ?
C4 C44 1.529(5) . ?
C4 C42 1.539(6) . ?
C4 C41 1.543(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H43A 0.9800 . ?
C44 H43B 0.9800 . ?
C44 H43C 0.9800 . ?
C99 Cl6A 1.48(2) 7_565 ?
C99 Cl6A 1.48(2) . ?
C99 Cl7A 1.513(14) . ?
C99 Cl7A 1.513(14) 7_565 ?
C99 Cl6B 1.745(9) . ?
C99 Cl5 1.818(10) . ?
C99 Cl7B 1.917(3) 7_565 ?
C99 Cl7B 1.917(3) . ?
Cl5 Cl6A 1.06(3) 7_565 ?
Cl5 Cl6A 1.06(3) . ?
Cl6A Cl6A 1.32(8) 7_565 ?
Cl6A Cl7A 2.20(3) . ?
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
C1 Ru1 C1 O1 -86(15) 7_565 . . . ?
N1 Ru1 C1 O1 91(15) 7_565 . . . ?
N1 Ru1 C1 O1 67(15) . . . . ?
Cl2 Ru1 C1 O1 4(15) . . . . ?
Cl1 Ru1 C1 O1 -180(100) . . . . ?
C1 Ru1 N1 C10 -160.0(13) . . . . ?
C1 Ru1 N1 C10 -6.4(3) 7_565 . . . ?
N1 Ru1 N1 C10 176.0(3) 7_565 . . . ?
Cl2 Ru1 N1 C10 -96.4(3) . . . . ?
Cl1 Ru1 N1 C10 86.9(3) . . . . ?
C1 Ru1 N1 C14 15.7(15) . . . . ?
C1 Ru1 N1 C14 169.2(3) 7_565 . . . ?
N1 Ru1 N1 C14 -8.4(3) 7_565 . . . ?
Cl2 Ru1 N1 C14 79.2(2) . . . . ?
Cl1 Ru1 N1 C14 -97.5(2) . . . . ?
C14 N1 C10 C11 -1.2(5) . . . . ?
Ru1 N1 C10 C11 174.3(3) . . . . ?
N1 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 C13 1.7(5) . . . . ?
C10 C11 C12 C4 -179.6(3) . . . . ?
C11 C12 C13 C14 -1.4(6) . . . . ?
C4 C12 C13 C14 179.9(3) . . . . ?
C10 N1 C14 C13 1.6(5) . . . . ?
Ru1 N1 C14 C13 -174.4(3) . . . . ?
C10 N1 C14 C14 -176.8(2) . . . 7_565 ?
Ru1 N1 C14 C14 7.2(2) . . . 7_565 ?
C12 C13 C14 N1 -0.3(6) . . . . ?
C12 C13 C14 C14 178.0(2) . . . 7_565 ?
C11 C12 C4 C44 11.6(6) . . . . ?
C13 C12 C4 C44 -169.8(4) . . . . ?
C11 C12 C4 C42 -108.7(4) . . . . ?
C13 C12 C4 C42 69.9(4) . . . . ?
C11 C12 C4 C41 132.4(4) . . . . ?
C13 C12 C4 C41 -49.0(5) . . . . ?
Cl6A C99 Cl5 Cl6A 100(5) . . . 7_565 ?
Cl7A C99 Cl5 Cl6A 169(2) . . . 7_565 ?
Cl7A C99 Cl5 Cl6A -69(2) 7_565 . . 7_565 ?
Cl6B C99 Cl5 Cl6A -130(2) . . . 7_565 ?
Cl7B C99 Cl5 Cl6A -39(2) 7_565 . . 7_565 ?
Cl7B C99 Cl5 Cl6A 139(2) . . . 7_565 ?
Cl6A C99 Cl5 Cl6A -100(5) 7_565 . . . ?
Cl7A C99 Cl5 Cl6A 69(2) . . . . ?
Cl7A C99 Cl5 Cl6A -169(2) 7_565 . . . ?
Cl6B C99 Cl5 Cl6A 130(2) . . . . ?
Cl7B C99 Cl5 Cl6A -139(2) 7_565 . . . ?
Cl7B C99 Cl5 Cl6A 39(2) . . . . ?
C99 Cl5 Cl6A Cl6A 55.4(19) . . . 7_565 ?
Cl6A Cl5 Cl6A C99 -55.4(19) 7_565 . . . ?
Cl6A Cl5 Cl6A Cl7A -95(2) 7_565 . . . ?
C99 Cl5 Cl6A Cl7A -39.5(7) . . . . ?
Cl6A C99 Cl6A Cl5 46(2) 7_565 . . . ?
Cl7A C99 Cl6A Cl5 -118(2) . . . . ?
Cl7A C99 Cl6A Cl5 18(4) 7_565 . . . ?
Cl6B C99 Cl6A Cl5 -67(3) . . . . ?
Cl7B C99 Cl6A Cl5 52(2) 7_565 . . . ?
Cl7B C99 Cl6A Cl5 -139(2) . . . . ?
Cl7A C99 Cl6A Cl6A -164.5(9) . . . 7_565 ?
Cl7A C99 Cl6A Cl6A -27.5(18) 7_565 . . 7_565 ?
Cl6B C99 Cl6A Cl6A -113.2(12) . . . 7_565 ?
Cl5 C99 Cl6A Cl6A -46(2) . . . 7_565 ?
Cl7B C99 Cl6A Cl6A 5.7(4) 7_565 . . 7_565 ?
Cl7B C99 Cl6A Cl6A 174.9(3) . . . 7_565 ?
Cl6A C99 Cl6A Cl7A 164.5(9) 7_565 . . . ?
Cl7A C99 Cl6A Cl7A 137(3) 7_565 . . . ?
Cl6B C99 Cl6A Cl7A 51.2(12) . . . . ?
Cl5 C99 Cl6A Cl7A 118(2) . . . . ?
Cl7B C99 Cl6A Cl7A 170.2(11) 7_565 . . . ?
Cl7B C99 Cl6A Cl7A -20.6(7) . . . . ?
Cl6A C99 Cl7A Cl6A -22(2) 7_565 . . . ?
Cl7A C99 Cl7A Cl6A -155.0(13) 7_565 . . . ?
Cl6B C99 Cl7A Cl6A -133.3(9) . . . . ?
Cl5 C99 Cl7A Cl6A -33.1(7) . . . . ?
Cl7B C99 Cl7A Cl6A -167.0(15) 7_565 . . . ?
Cl7B C99 Cl7A Cl6A 39.5(12) . . . . ?
Cl5 Cl6A Cl7A C99 68(2) . . . . ?
Cl6A Cl6A Cl7A C99 14.4(8) 7_565 . . . ?
