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#$Date: 2022-04-21 01:57:34 +0300 (Thu, 21 Apr 2022) $
#$Revision: 274610 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/00/7710089.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_7710089
loop_
_publ_author_name
'Taghizadeh Shool, Maryam'
'Amiri Rudbari, Hadi'
'Gil-Antón, Tania Gil-Antón'
'Cuevas-Vicario, José Vicente'
'Garcia, Begona'
'Busto, Natalia'
'Moini, Nakisa'
'Blacque, Olivier'
_publ_section_title
;
 The effect of halogenation of salicylaldehyde on antiproliferative
 activities of {∆/Λ-[Ru(bpy)2(X,Y-sal)]BF4} complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00401A
_journal_year                    2022
_chemical_formula_sum            'C54 H42 B2 Br2 F8 N8 O5 Ru2'
_chemical_formula_weight         1418.53
_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_method           SHELXL-2016/6
_audit_update_record
;
2022-02-07 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                108.15(3)
_cell_angle_beta                 107.82(3)
_cell_angle_gamma                94.36(3)
_cell_formula_units_Z            1
_cell_length_a                   10.508(2)
_cell_length_b                   12.625(3)
_cell_length_c                   13.078(3)
_cell_measurement_reflns_used    28927
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.6
_cell_volume                     1541.1(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.329
_diffrn_reflns_theta_min         2.655
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  0.4225
_exptl_absorpt_correction_T_min  0.2889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0555
_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)+(0.1210P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5594
_reflns_number_total             8382
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00401a2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1541.0(8)
_cod_database_code               7710089
_shelx_shelxl_version_number     2016/6
_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.
;
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
Ru1 Ru 0.85877(3) 0.18931(3) 0.22763(3) 0.05227(13) Uani 1 1 d . . . . .
Br1 Br 1.47035(7) -0.08586(7) 0.30438(6) 0.1044(3) Uani 1 1 d . . . . .
O2 O 0.8802(3) 0.0400(3) 0.1144(2) 0.0595(7) Uani 1 1 d . . . . .
O1 O 1.0647(3) 0.2238(3) 0.3207(3) 0.0651(8) Uani 1 1 d . . . . .
N1 N 0.8353(4) 0.1183(3) 0.3440(3) 0.0566(8) Uani 1 1 d . . . . .
N4 N 0.8774(4) 0.2663(3) 0.1154(3) 0.0612(8) Uani 1 1 d . . . . .
N2 N 0.8401(4) 0.3268(3) 0.3495(3) 0.0579(8) Uani 1 1 d . . . . .
N3 N 0.6590(4) 0.1725(3) 0.1321(3) 0.0567(8) Uani 1 1 d . . . . .
C5 C 0.8361(4) 0.1938(4) 0.4438(4) 0.0594(9) Uani 1 1 d . . . . .
C20 C 0.9961(6) 0.3045(4) 0.1073(5) 0.0752(13) Uani 1 1 d . . . . .
H20 H 1.077534 0.300077 0.158658 0.090 Uiso 1 1 calc R U . . .
C26 C 1.1146(4) 0.0456(4) 0.2192(4) 0.0563(9) Uani 1 1 d . . . . .
F4 F 0.8900(7) 0.7683(4) 0.1868(5) 0.153(2) Uani 1 1 d . . . . .
C6 C 0.8356(5) 0.3102(4) 0.4463(4) 0.0630(10) Uani 1 1 d . . . . .
C16 C 0.7596(5) 0.2736(4) 0.0408(4) 0.0638(10) Uani 1 1 d . . . . .
C27 C 0.9853(4) -0.0004(4) 0.1292(4) 0.0574(9) Uani 1 1 d . . . . .
H27 H 0.979283 -0.070185 0.074329 0.069 Uiso 1 1 calc R U . . .
C25 C 1.2141(5) -0.0239(4) 0.2178(4) 0.0644(10) Uani 1 1 d . . . . .
H25 H 1.193263 -0.094589 0.159901 0.077 Uiso 1 1 calc R U . . .
F2 F 0.9372(7) 0.6077(5) 0.2156(6) 0.168(2) Uani 1 1 d . . . . .
C15 C 0.6352(5) 0.2236(4) 0.0529(4) 0.0610(10) Uani 1 1 d . . . . .
C21 C 1.1477(4) 0.1547(4) 0.3083(4) 0.0586(9) Uani 1 1 d . . . . .
C11 C 0.5510(5) 0.1211(4) 0.1457(4) 0.0685(11) Uani 1 1 d . . . . .
H11 H 0.566732 0.084923 0.199191 0.082 Uiso 1 1 calc R U . . .
C7 C 0.8294(6) 0.3978(5) 0.5385(5) 0.0811(14) Uani 1 1 d . . . . .
H7 H 0.828102 0.385284 0.604684 0.097 Uiso 1 1 calc R U . . .
C3 C 0.8354(6) 0.0478(5) 0.5239(5) 0.0780(14) Uani 1 1 d . . . . .
H3 H 0.837326 0.024182 0.584917 0.094 Uiso 1 1 calc R U . . .
C14 C 0.5042(6) 0.2265(5) -0.0097(4) 0.0755(13) Uani 1 1 d . . . . .
H14 H 0.489463 0.263421 -0.062544 0.091 Uiso 1 1 calc R U . . .
C10 C 0.8377(5) 0.4305(4) 0.3438(4) 0.0698(11) Uani 1 1 d . . . . .
H10 H 0.841367 0.442233 0.277960 0.084 Uiso 1 1 calc R U . . .
F3 F 0.7465(8) 0.6049(7) 0.0950(6) 0.214(3) Uani 1 1 d . . . . .
C8 C 0.8250(7) 0.5050(5) 0.5308(5) 0.0874(16) Uani 1 1 d . . . . .
H8 H 0.818940 0.564710 0.591292 0.105 Uiso 1 1 calc R U . . .
C1 C 0.8314(5) 0.0090(4) 0.3338(4) 0.0624(10) Uani 1 1 d . . . . .
H1 H 0.829559 -0.043084 0.264749 0.075 Uiso 1 1 calc R U . . .
F1 F 0.7863(11) 0.6981(6) 0.2797(8) 0.231(4) Uani 1 1 d . . . . .
C2 C 0.8300(5) -0.0295(4) 0.4211(5) 0.0699(12) Uani 1 1 d . . . . .
H2 H 0.825585 -0.106178 0.410827 0.084 Uiso 1 1 calc R U . . .
C12 C 0.4195(5) 0.1201(5) 0.0839(5) 0.0811(14) Uani 1 1 d . . . . .
H12 H 0.347551 0.082826 0.094611 0.097 Uiso 1 1 calc R U . . .
C23 C 1.3768(5) 0.1181(5) 0.3853(5) 0.0784(14) Uani 1 1 d . . . . .
H23 H 1.464351 0.142427 0.439446 0.094 Uiso 1 1 calc R U . . .
C13 C 0.3948(6) 0.1744(6) 0.0063(5) 0.0878(16) Uani 1 1 d . . . . .
H13 H 0.306121 0.176269 -0.035079 0.105 Uiso 1 1 calc R U . . .
C19 C 1.0000(7) 0.3504(5) 0.0239(6) 0.0915(17) Uani 1 1 d . . . . .
H19 H 1.082572 0.373278 0.017432 0.110 Uiso 1 1 calc R U . . .
B1 B 0.8375(12) 0.6718(7) 0.1968(8) 0.112(3) Uani 1 1 d . . . . .
C17 C 0.7596(7) 0.3232(5) -0.0410(5) 0.0823(15) Uani 1 1 d . . . . .
H17 H 0.677811 0.330239 -0.089795 0.099 Uiso 1 1 calc R U . . .
C22 C 1.2826(5) 0.1876(4) 0.3888(5) 0.0745(13) Uani 1 1 d . . . . .
H22 H 1.308236 0.258984 0.446056 0.089 Uiso 1 1 calc R U . . .
C24 C 1.3405(5) 0.0121(5) 0.3010(5) 0.0724(12) Uani 1 1 d . . . . .
C9 C 0.8297(6) 0.5218(4) 0.4340(5) 0.0819(15) Uani 1 1 d . . . . .
H9 H 0.827645 0.593194 0.427917 0.098 Uiso 1 1 calc R U . . .
C4 C 0.8379(6) 0.1595(5) 0.5359(4) 0.0754(13) Uani 1 1 d . . . . .
H4 H 0.840847 0.212317 0.604870 0.090 Uiso 1 1 calc R U . . .
C18 C 0.8795(8) 0.3611(5) -0.0488(6) 0.0947(19) Uani 1 1 d . . . . .
H18 H 0.880212 0.394194 -0.103067 0.114 Uiso 1 1 calc R U . . .
O3 O 0.506(3) 0.415(5) 0.748(3) 0.26(2) Uani 0.25 1 d . . P . .
O3' O 0.575(3) 0.509(5) 0.710(4) 0.24(2) Uani 0.25 1 d . . 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
B B 0.0013 0.0007 '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
N2 Ru1 N4 97.97(15) . . ?
N2 Ru1 N3 89.21(15) . . ?
N4 Ru1 N3 79.10(15) . . ?
N2 Ru1 N1 79.33(15) . . ?
N4 Ru1 N1 177.08(15) . . ?
N3 Ru1 N1 99.66(14) . . ?
N2 Ru1 O1 88.17(14) . . ?
N4 Ru1 O1 95.12(15) . . ?
N3 Ru1 O1 173.27(13) . . ?
N1 Ru1 O1 85.94(14) . . ?
N2 Ru1 O2 174.26(12) . . ?
N4 Ru1 O2 87.67(14) . . ?
N3 Ru1 O2 92.93(13) . . ?
N1 Ru1 O2 95.05(13) . . ?
O1 Ru1 O2 90.26(13) . . ?
C27 O2 Ru1 124.4(3) . . ?
C21 O1 Ru1 125.9(3) . . ?
C1 N1 C5 118.6(4) . . ?
C1 N1 Ru1 126.5(3) . . ?
C5 N1 Ru1 114.6(3) . . ?
C20 N4 C16 118.7(4) . . ?
C20 N4 Ru1 125.2(3) . . ?
C16 N4 Ru1 116.0(3) . . ?
C10 N2 C6 118.8(4) . . ?
C10 N2 Ru1 125.7(3) . . ?
C6 N2 Ru1 115.5(3) . . ?
C11 N3 C15 118.3(4) . . ?
C11 N3 Ru1 125.8(3) . . ?
C15 N3 Ru1 115.8(3) . . ?
N1 C5 C4 120.8(4) . . ?
N1 C5 C6 115.1(4) . . ?
C4 C5 C6 124.1(4) . . ?
N4 C20 C19 121.8(6) . . ?
N4 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C25 C26 C27 116.1(4) . . ?
C25 C26 C21 119.4(4) . . ?
C27 C26 C21 124.5(4) . . ?
N2 C6 C7 121.7(4) . . ?
N2 C6 C5 114.9(4) . . ?
C7 C6 C5 123.4(5) . . ?
N4 C16 C17 121.1(5) . . ?
N4 C16 C15 114.5(4) . . ?
C17 C16 C15 124.4(5) . . ?
O2 C27 C26 128.8(4) . . ?
O2 C27 H27 115.6 . . ?
C26 C27 H27 115.6 . . ?
C24 C25 C26 120.5(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
N3 C15 C14 121.0(5) . . ?
N3 C15 C16 114.4(4) . . ?
C14 C15 C16 124.6(4) . . ?
O1 C21 C22 118.3(4) . . ?
O1 C21 C26 125.1(4) . . ?
C22 C21 C26 116.7(4) . . ?
N3 C11 C12 122.6(5) . . ?
N3 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C6 C7 C8 118.9(5) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N2 C10 C9 122.0(5) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C22 C23 C24 119.5(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C12 C13 C14 118.8(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C18 C19 C20 118.8(6) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
F1 B1 F3 113.3(11) . . ?
F1 B1 F4 109.6(8) . . ?
F3 B1 F4 109.2(8) . . ?
F1 B1 F2 112.1(8) . . ?
F3 B1 F2 102.8(8) . . ?
F4 B1 F2 109.6(10) . . ?
C18 C17 C16 119.7(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C23 C22 C21 122.5(5) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C25 C24 C23 121.4(5) . . ?
C25 C24 Br1 120.3(4) . . ?
C23 C24 Br1 118.3(4) . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
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 N2 2.027(4) . ?
Ru1 N4 2.042(4) . ?
Ru1 N3 2.043(3) . ?
Ru1 N1 2.056(3) . ?
Ru1 O1 2.066(3) . ?
Ru1 O2 2.080(3) . ?
Br1 C24 1.909(5) . ?
O2 C27 1.238(5) . ?
O1 C21 1.289(6) . ?
N1 C1 1.341(5) . ?
N1 C5 1.352(6) . ?
N4 C20 1.350(7) . ?
N4 C16 1.352(6) . ?
N2 C10 1.335(6) . ?
N2 C6 1.360(6) . ?
N3 C11 1.350(6) . ?
N3 C15 1.354(5) . ?
C5 C4 1.396(6) . ?
C5 C6 1.460(6) . ?
C20 C19 1.394(8) . ?
C20 H20 0.9300 . ?
C26 C25 1.416(6) . ?
C26 C27 1.430(6) . ?
C26 C21 1.433(6) . ?
F4 B1 1.359(10) . ?
C6 C7 1.382(7) . ?
C16 C17 1.398(7) . ?
C16 C15 1.481(7) . ?
C27 H27 0.9300 . ?
C25 C24 1.368(7) . ?
C25 H25 0.9300 . ?
F2 B1 1.381(12) . ?
C15 C14 1.379(7) . ?
C21 C22 1.419(6) . ?
C11 C12 1.368(7) . ?
C11 H11 0.9300 . ?
C7 C8 1.391(8) . ?
C7 H7 0.9300 . ?
C3 C4 1.367(8) . ?
C3 C2 1.374(8) . ?
C3 H3 0.9300 . ?
C14 C13 1.384(9) . ?
C14 H14 0.9300 . ?
C10 C9 1.398(7) . ?
C10 H10 0.9300 . ?
F3 B1 1.341(11) . ?
C8 C9 1.362(9) . ?
C8 H8 0.9300 . ?
C1 C2 1.377(6) . ?
C1 H1 0.9300 . ?
F1 B1 1.317(12) . ?
C2 H2 0.9300 . ?
C12 C13 1.366(8) . ?
C12 H12 0.9300 . ?
C23 C22 1.373(8) . ?
C23 C24 1.378(8) . ?
C23 H23 0.9300 . ?
C13 H13 0.9300 . ?
C19 C18 1.377(10) . ?
C19 H19 0.9300 . ?
C17 C18 1.359(9) . ?
C17 H17 0.9300 . ?
C22 H22 0.9300 . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C18 H18 0.9300 . ?
O3 O3' 1.63(7) . ?
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 N1 C5 C4 2.3(6) . . . . ?
Ru1 N1 C5 C4 -172.1(4) . . . . ?
C1 N1 C5 C6 -178.0(4) . . . . ?
Ru1 N1 C5 C6 7.6(5) . . . . ?
C16 N4 C20 C19 -0.4(8) . . . . ?
Ru1 N4 C20 C19 176.3(4) . . . . ?
C10 N2 C6 C7 -0.4(7) . . . . ?
Ru1 N2 C6 C7 177.0(4) . . . . ?
C10 N2 C6 C5 178.9(4) . . . . ?
Ru1 N2 C6 C5 -3.8(5) . . . . ?
N1 C5 C6 N2 -2.6(6) . . . . ?
C4 C5 C6 N2 177.1(4) . . . . ?
N1 C5 C6 C7 176.6(5) . . . . ?
C4 C5 C6 C7 -3.7(8) . . . . ?
C20 N4 C16 C17 -2.2(7) . . . . ?
Ru1 N4 C16 C17 -179.2(4) . . . . ?
C20 N4 C16 C15 176.8(4) . . . . ?
Ru1 N4 C16 C15 -0.2(5) . . . . ?
Ru1 O2 C27 C26 -3.9(7) . . . . ?
C25 C26 C27 O2 175.9(4) . . . . ?
C21 C26 C27 O2 -3.7(7) . . . . ?
C27 C26 C25 C24 -179.3(4) . . . . ?
C21 C26 C25 C24 0.4(7) . . . . ?
C11 N3 C15 C14 2.1(7) . . . . ?
Ru1 N3 C15 C14 -174.4(4) . . . . ?
C11 N3 C15 C16 -177.6(4) . . . . ?
Ru1 N3 C15 C16 5.9(5) . . . . ?
N4 C16 C15 N3 -3.8(6) . . . . ?
C17 C16 C15 N3 175.2(4) . . . . ?
N4 C16 C15 C14 176.5(4) . . . . ?
C17 C16 C15 C14 -4.5(8) . . . . ?
Ru1 O1 C21 C22 -172.5(3) . . . . ?
Ru1 O1 C21 C26 7.1(6) . . . . ?
C25 C26 C21 O1 -177.7(4) . . . . ?
C27 C26 C21 O1 2.0(7) . . . . ?
C25 C26 C21 C22 2.0(6) . . . . ?
C27 C26 C21 C22 -178.4(4) . . . . ?
C15 N3 C11 C12 -0.9(7) . . . . ?
Ru1 N3 C11 C12 175.2(4) . . . . ?
N2 C6 C7 C8 1.2(8) . . . . ?
C5 C6 C7 C8 -177.9(5) . . . . ?
N3 C15 C14 C13 -1.5(8) . . . . ?
C16 C15 C14 C13 178.3(5) . . . . ?
C6 N2 C10 C9 -0.4(7) . . . . ?
Ru1 N2 C10 C9 -177.5(4) . . . . ?
C6 C7 C8 C9 -1.3(9) . . . . ?
C5 N1 C1 C2 -0.9(7) . . . . ?
Ru1 N1 C1 C2 172.8(3) . . . . ?
C4 C3 C2 C1 1.9(8) . . . . ?
N1 C1 C2 C3 -1.2(7) . . . . ?
N3 C11 C12 C13 -1.0(9) . . . . ?
C11 C12 C13 C14 1.7(9) . . . . ?
C15 C14 C13 C12 -0.5(9) . . . . ?
N4 C20 C19 C18 2.7(9) . . . . ?
N4 C16 C17 C18 2.4(8) . . . . ?
C15 C16 C17 C18 -176.4(5) . . . . ?
C24 C23 C22 C21 0.0(9) . . . . ?
O1 C21 C22 C23 177.5(5) . . . . ?
C26 C21 C22 C23 -2.2(8) . . . . ?
C26 C25 C24 C23 -2.7(8) . . . . ?
C26 C25 C24 Br1 176.0(4) . . . . ?
C22 C23 C24 C25 2.6(9) . . . . ?
C22 C23 C24 Br1 -176.2(4) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
N2 C10 C9 C8 0.4(9) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
N1 C5 C4 C3 -1.7(7) . . . . ?
C6 C5 C4 C3 178.7(5) . . . . ?
C16 C17 C18 C19 0.0(10) . . . . ?
C20 C19 C18 C17 -2.5(10) . . . . ?
