#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:35:53 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/97/7039782.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_7039782
loop_
_publ_author_name
'Lord, Rianne M.'
'Allison, Simon J.'
'Rafferty, Karen'
'Ghandhi, Laura'
'Pask, Christopher M.'
'McGowan, Patrick C.'
_publ_section_title
;
 Cytotoxic hydrogen bridged ruthenium quinaldamide complexes showing
 induced cancer cell death by apoptosis.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13196
_journal_page_last               13203
_journal_paper_doi               10.1039/c6dt01464j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C52 H47 Br2 F4 N4 O2 Ru2, F6 P'
_chemical_formula_sum            'C52 H47 Br2 F10 N4 O2 P Ru2'
_chemical_formula_weight         1342.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-06-24
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-30 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                99.953(3)
_cell_angle_beta                 94.128(3)
_cell_angle_gamma                102.191(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6940(3)
_cell_length_b                   10.1017(3)
_cell_length_c                   13.7167(5)
_cell_measurement_reflns_used    27166
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      37.8250
_cell_measurement_theta_min      2.1070
_cell_volume                     1284.93(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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      148.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details
;
  1 phi      0.01  359.51   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  24.1562   30.0000  -30.0116     -     719

  2 phi     -0.01  359.38   0.4998    5.0000
omega____ theta____ kappa____ phi______ frames
  19.4492   28.0000   50.0148     -     719

  3 phi      0.03  359.53   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  -0.4243  -28.0000  -85.0397     -     719

  4 omega   27.37   86.87   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000 -125.0673   27.5573 119

  5 omega  -13.69    7.31   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0000  -55.0136  -82.4841 42

  6 omega  293.31  346.31   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0000  -55.0134  -82.4845 106
;
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      0.0119960000
_diffrn_orient_matrix_UB_12      0.0630428000
_diffrn_orient_matrix_UB_13      -0.0175827000
_diffrn_orient_matrix_UB_21      0.0056463000
_diffrn_orient_matrix_UB_22      0.0370153000
_diffrn_orient_matrix_UB_23      0.0495624000
_diffrn_orient_matrix_UB_31      0.0741613000
_diffrn_orient_matrix_UB_32      0.0039132000
_diffrn_orient_matrix_UB_33      0.0051187000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         38.265
_diffrn_reflns_theta_min         2.343
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.398
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         17044
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0590
_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)+(0.0148P)²+6.1199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15882
_reflns_number_total             17044
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01464j2.cif
_cod_data_source_block           kr219_twin1_hklf4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_colour_primary' value 'Red' changed to 'red'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039777--7039782.cif.
;
_cod_database_code               7039782
_chemical_oxdiff_formula         'C52 H47 Br2 F10 N4 O2 P Ru2'
_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.
;
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7648 0.2352
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C25B-C24B = C25A-C24A = C26B-C24B = C26A-C24A
 1.52 with sigma of 0.01
4. Others
 Fixed Sof: C24A(0.65) H24A(0.65) C25A(0.65) H25A(0.65) H25B(0.65) H25C(0.65)
 C26A(0.65) H26A(0.65) H26B(0.65) H26C(0.65) C26B(0.35) H26D(0.35) H26E(0.35)
 H26F(0.35) C25B(0.35) H25D(0.35) H25E(0.35) H25F(0.35) C24B(0.35) H24B(0.35)
5.a Ternary CH refined with riding coordinates:
 C24A(H24A), C24B(H24B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C2(H2), C8(H8), C5(H5), C23(H23), C12(H12), C22(H22),
 C4(H4), C13(H13), C7(H7), C20(H20), C19(H19)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C), C26B(H26D,
 H26E,H26F), C25B(H25D,H25E,H25F)
;
_shelx_shelxl_version_number     2014/7
_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
Ru1 Ru 0.29239(3) 0.39472(3) 0.25159(2) 0.01338(5) Uani 1 1 d . . . . .
Br1 Br 0.42099(4) 0.53752(4) 0.13623(3) 0.02016(8) Uani 1 1 d . . . . .
P1 P 0.5000 0.0000 0.5000 0.0698(10) Uani 1 2 d S T P . .
F2 F 0.2048(3) -0.0317(3) 0.1934(2) 0.0274(5) Uani 1 1 d . . . . .
N2 N 0.1072(3) 0.3954(3) 0.1593(2) 0.0150(5) Uani 1 1 d . . . . .
O1 O 0.1222(3) 0.0689(3) 0.0138(2) 0.0225(6) Uani 1 1 d . . . . .
N1 N 0.2736(3) 0.2239(3) 0.1388(2) 0.0164(5) Uani 1 1 d . . . . .
F1 F 0.6586(4) -0.1094(4) 0.1486(4) 0.0666(13) Uani 1 1 d . . . . .
C11 C 0.3713(4) 0.1363(4) 0.1364(3) 0.0172(6) Uani 1 1 d . . . . .
C3 C 0.0068(5) 0.7245(5) 0.2457(4) 0.0273(8) Uani 1 1 d . . . . .
H3 H 0.0422 0.8075 0.2902 0.033 Uiso 1 1 calc R . . . .
C15 C 0.4301(5) -0.0759(5) 0.1713(4) 0.0300(9) Uani 1 1 d . . . . .
H15 H 0.4042 -0.1606 0.1908 0.036 Uiso 1 1 calc R . . . .
C2 C 0.0863(4) 0.6260(4) 0.2342(3) 0.0216(7) Uani 1 1 d . . . . .
H2 H 0.1754 0.6431 0.2700 0.026 Uiso 1 1 calc R . . . .
C1 C 0.0317(4) 0.4982(4) 0.1673(3) 0.0170(6) Uani 1 1 d . . . . .
C9 C 0.0610(4) 0.2830(4) 0.0874(3) 0.0159(6) Uani 1 1 d . . . . .
C10 C 0.1540(4) 0.1828(4) 0.0782(3) 0.0167(6) Uani 1 1 d . . . . .
C16 C 0.3366(4) 0.0094(4) 0.1661(3) 0.0207(7) Uani 1 1 d . . . . .
C8 C -0.0638(4) 0.2615(4) 0.0212(3) 0.0214(7) Uani 1 1 d . . . . .
H8 H -0.0901 0.1837 -0.0294 0.026 Uiso 1 1 calc R . . . .
C5 C -0.1796(5) 0.5828(5) 0.1223(4) 0.0293(9) Uani 1 1 d . . . . .
H5 H -0.2672 0.5701 0.0853 0.035 Uiso 1 1 calc R . . . .
C23 C 0.3611(5) 0.5535(5) 0.3899(3) 0.0284(9) Uani 1 1 d . . . . .
H23 H 0.3800 0.6493 0.3997 0.034 Uiso 1 1 calc R . . . .
C12 C 0.5089(4) 0.1787(4) 0.1111(4) 0.0262(8) Uani 1 1 d . . . . .
H12 H 0.5355 0.2632 0.0915 0.031 Uiso 1 1 calc R . . . .
C22 C 0.2226(5) 0.4778(5) 0.3940(3) 0.0253(8) Uani 1 1 d . . . . .
H22 H 0.1513 0.5254 0.4060 0.030 Uiso 1 1 calc R . . . .
C4 C -0.1275(5) 0.7012(5) 0.1910(4) 0.0329(10) Uani 1 1 d . . . . .
H4 H -0.1813 0.7674 0.2019 0.039 Uiso 1 1 calc R . . . .
C6 C -0.1001(4) 0.4781(4) 0.1069(3) 0.0216(7) Uani 1 1 d . . . . .
C21 C 0.1874(4) 0.3305(5) 0.3802(3) 0.0240(8) Uani 1 1 d . . . . .
C13 C 0.6060(5) 0.0960(5) 0.1152(5) 0.0376(12) Uani 1 1 d . . . . .
H13 H 0.6970 0.1239 0.0977 0.045 Uiso 1 1 calc R . . . .
C7 C -0.1455(4) 0.3577(5) 0.0328(3) 0.0240(8) Uani 1 1 d . . . . .
H7 H -0.2303 0.3435 -0.0079 0.029 Uiso 1 1 calc R . . . .
C20 C 0.2996(5) 0.2633(5) 0.3619(3) 0.0262(8) Uani 1 1 d . . . . .
H20 H 0.2810 0.1675 0.3516 0.031 Uiso 1 1 calc R . . . .
C14 C 0.5650(5) -0.0278(6) 0.1455(5) 0.0382(12) Uani 1 1 d . . . . .
F4 F 0.4166(9) 0.1097(6) 0.5407(6) 0.121(3) Uani 1 1 d . . . . .
C19 C 0.4401(5) 0.3389(5) 0.3589(3) 0.0284(9) Uani 1 1 d . . . . .
H19 H 0.5121 0.2918 0.3489 0.034 Uiso 1 1 calc R . . . .
C18 C 0.4724(5) 0.4836(5) 0.3708(3) 0.0304(9) Uani 1 1 d . . . . .
C24A C 0.0307(13) 0.2676(9) 0.3870(7) 0.0290(19) Uani 0.65 1 d D . . A 1
H24A H -0.0267 0.3286 0.3655 0.035 Uiso 0.65 1 calc R . . A 1
F5 F 0.5703(8) 0.1006(6) 0.4317(5) 0.112(2) Uani 1 1 d . . . . .
F3 F 0.6248(8) 0.0708(8) 0.5860(5) 0.127(3) Uani 1 1 d . . . . .
C17 C 0.6204(6) 0.5634(8) 0.3611(4) 0.0549(19) Uani 1 1 d . . . . .
H17A H 0.6674 0.5049 0.3193 0.082 Uiso 1 1 calc GR . . . .
H17B H 0.6737 0.5938 0.4258 0.082 Uiso 1 1 calc GR . . . .
H17C H 0.6137 0.6421 0.3321 0.082 Uiso 1 1 calc GR . . . .
C25A C 0.0133(11) 0.2614(14) 0.4963(7) 0.051(3) Uani 0.65 1 d D . . A 1
H25A H 0.0604 0.1941 0.5163 0.077 Uiso 0.65 1 calc GR . . A 1
H25B H -0.0859 0.2359 0.5041 0.077 Uiso 0.65 1 calc GR . . A 1
H25C H 0.0544 0.3503 0.5371 0.077 Uiso 0.65 1 calc GR . . A 1
C26A C -0.0202(10) 0.1256(10) 0.3216(8) 0.055(3) Uani 0.65 1 d D . . A 1
H26A H -0.0057 0.1313 0.2538 0.082 Uiso 0.65 1 calc GR . . A 1
H26B H -0.1195 0.0920 0.3258 0.082 Uiso 0.65 1 calc GR . . A 1
H26C H 0.0323 0.0636 0.3438 0.082 Uiso 0.65 1 calc GR . . A 1
C26B C -0.0803(13) 0.2813(19) 0.3542(13) 0.047(5) Uani 0.35 1 d D . . A 2
H26D H -0.0841 0.3589 0.4046 0.071 Uiso 0.35 1 calc GR . . A 2
H26E H -0.1655 0.2108 0.3494 0.071 Uiso 0.35 1 calc GR . . A 2
H26F H -0.0721 0.3100 0.2913 0.071 Uiso 0.35 1 calc GR . . A 2
C25B C 0.045(2) 0.186(3) 0.4846(13) 0.054(6) Uani 0.35 1 d D . . A 2
H25D H 0.0949 0.1142 0.4877 0.081 Uiso 0.35 1 calc GR . . A 2
H25E H -0.0517 0.1548 0.4965 0.081 Uiso 0.35 1 calc GR . . A 2
H25F H 0.0899 0.2658 0.5345 0.081 Uiso 0.35 1 calc GR . . A 2
C24B C 0.0485(17) 0.224(2) 0.3819(12) 0.028(4) Uani 0.35 1 d D . . A 2
H24B H 0.0469 0.1410 0.3327 0.034 Uiso 0.35 1 calc R . . A 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N2 Ru1 Br1 84.18(8) . .
N2 Ru1 C23 119.55(16) . .
N2 Ru1 C22 96.90(15) . .
N2 Ru1 C21 98.09(14) . .
N2 Ru1 C20 124.74(15) . .
N2 Ru1 C19 162.30(16) . .
N2 Ru1 C18 155.45(17) . .
N1 Ru1 Br1 87.02(9) . .
N1 Ru1 N2 76.51(12) . .
N1 Ru1 C23 163.81(16) . .
N1 Ru1 C22 146.42(15) . .
N1 Ru1 C21 109.73(15) . .
N1 Ru1 C20 89.57(14) . .
N1 Ru1 C19 97.53(16) . .
N1 Ru1 C18 127.08(17) . .
C23 Ru1 Br1 96.24(12) . .
C23 Ru1 C21 68.08(17) . .
C23 Ru1 C18 37.40(19) . .
C22 Ru1 Br1 125.52(12) . .
C22 Ru1 C23 37.13(18) . .
C22 Ru1 C21 37.73(16) . .
C22 Ru1 C19 78.75(17) . .
C22 Ru1 C18 67.40(18) . .
C21 Ru1 Br1 163.19(12) . .
C21 Ru1 C18 81.08(16) . .
C20 Ru1 Br1 149.10(13) . .
C20 Ru1 C23 79.48(17) . .
C20 Ru1 C22 66.92(17) . .
C20 Ru1 C21 37.37(17) . .
C20 Ru1 C19 37.78(18) . .
C20 Ru1 C18 67.97(17) . .
C19 Ru1 Br1 112.42(13) . .
C19 Ru1 C23 66.55(18) . .
C19 Ru1 C21 67.90(17) . .
C19 Ru1 C18 37.02(19) . .
C18 Ru1 Br1 89.96(12) . .
F4 P1 F4 180.0(5) 2_656 .
F4 P1 F5 88.4(4) 2_656 2_656
F4 P1 F5 91.6(4) 2_656 .
F4 P1 F5 91.6(4) . 2_656
F4 P1 F5 88.4(4) . .
F4 P1 F3 89.1(4) 2_656 2_656
F4 P1 F3 89.2(4) . .
F4 P1 F3 90.8(4) 2_656 .
F4 P1 F3 90.9(4) . 2_656
F5 P1 F5 180.0 2_656 .
F5 P1 F3 89.6(4) . .
F5 P1 F3 90.4(4) . 2_656
F5 P1 F3 89.6(4) 2_656 2_656
F5 P1 F3 90.4(4) 2_656 .
F3 P1 F3 180.0 2_656 .
C1 N2 Ru1 126.5(2) . .
C9 N2 Ru1 114.9(2) . .
C9 N2 C1 118.5(3) . .
C11 N1 Ru1 122.2(2) . .
C10 N1 Ru1 117.7(2) . .
C10 N1 C11 119.0(3) . .
C16 C11 N1 121.0(3) . .
C16 C11 C12 117.6(3) . .
C12 C11 N1 121.3(3) . .
C2 C3 H3 119.6 . .
C2 C3 C4 120.9(4) . .
C4 C3 H3 119.6 . .
C16 C15 H15 122.0 . .
C16 C15 C14 116.1(4) . .
C14 C15 H15 122.0 . .
C3 C2 H2 120.1 . .
C3 C2 C1 119.8(4) . .
C1 C2 H2 120.1 . .
N2 C1 C2 120.3(3) . .
N2 C1 C6 120.4(4) . .
C2 C1 C6 119.4(3) . .
N2 C9 C10 115.3(3) . .
N2 C9 C8 123.4(3) . .
C8 C9 C10 121.3(3) . .
O1 C10 N1 123.5(3) . .
O1 C10 C9 122.4(3) . .
N1 C10 C9 114.1(3) . .
F2 C16 C11 118.3(3) . .
F2 C16 C15 118.1(4) . .
C15 C16 C11 123.6(4) . .
C9 C8 H8 120.6 . .
C7 C8 C9 118.8(4) . .
C7 C8 H8 120.6 . .
C4 C5 H5 119.8 . .
C4 C5 C6 120.3(4) . .
C6 C5 H5 119.8 . .
Ru1 C23 H23 130.6 . .
C22 C23 Ru1 70.6(2) . .
C22 C23 H23 119.9 . .
C22 C23 C18 120.2(4) . .
C18 C23 Ru1 71.4(2) . .
C18 C23 H23 119.9 . .
C11 C12 H12 119.6 . .
C13 C12 C11 120.7(4) . .
C13 C12 H12 119.6 . .
Ru1 C22 H22 129.6 . .
C23 C22 Ru1 72.2(2) . .
C23 C22 H22 118.8 . .
C23 C22 C21 122.4(4) . .
C21 C22 Ru1 72.0(2) . .
C21 C22 H22 118.8 . .
C3 C4 H4 119.6 . .
C5 C4 C3 120.8(4) . .
C5 C4 H4 119.6 . .
C1 C6 C5 118.6(4) . .
C7 C6 C1 119.0(4) . .
C7 C6 C5 122.4(4) . .
C22 C21 Ru1 70.2(2) . .
C22 C21 C24A 114.5(5) . .
C22 C21 C24B 133.1(7) . .
C20 C21 Ru1 69.8(2) . .
C20 C21 C22 116.5(4) . .
C20 C21 C24A 129.1(5) . .
C20 C21 C24B 110.4(7) . .
C24A C21 Ru1 129.7(4) . .
C24B C21 Ru1 129.9(6) . .
C12 C13 H13 120.6 . .
C14 C13 C12 118.8(4) . .
C14 C13 H13 120.6 . .
C8 C7 C6 119.6(3) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
Ru1 C20 H20 128.4 . .
C21 C20 Ru1 72.8(2) . .
C21 C20 H20 119.3 . .
C21 C20 C19 121.5(4) . .
C19 C20 Ru1 71.8(2) . .
C19 C20 H20 119.3 . .
F1 C14 C15 117.6(5) . .
F1 C14 C13 119.1(5) . .
C13 C14 C15 123.3(4) . .
Ru1 C19 H19 130.8 . .
C20 C19 Ru1 70.4(2) . .
C20 C19 H19 119.3 . .
C18 C19 Ru1 72.3(2) . .
C18 C19 C20 121.3(4) . .
C18 C19 H19 119.3 . .
C23 C18 Ru1 71.2(2) . .
C23 C18 C17 120.6(5) . .
C19 C18 Ru1 70.7(2) . .
C19 C18 C23 118.1(4) . .
C19 C18 C17 121.3(5) . .
C17 C18 Ru1 128.1(3) . .
C21 C24A H24A 108.6 . .
C25A C24A C21 107.9(7) . .
C25A C24A H24A 108.6 . .
C26A C24A C21 112.3(7) . .
C26A C24A H24A 108.6 . .
C26A C24A C25A 110.8(9) . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C24A C25A H25A 109.5 . .
C24A C25A H25B 109.5 . .
C24A C25A H25C 109.5 . .
H25A C25A H25B 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
C24A C26A H26A 109.5 . .
C24A C26A H26B 109.5 . .
C24A C26A H26C 109.5 . .
H26A C26A H26B 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
H26D C26B H26E 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C24B C26B H26D 109.5 . .
C24B C26B H26E 109.5 . .
C24B C26B H26F 109.5 . .
H25D C25B H25E 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
C24B C25B H25D 109.5 . .
C24B C25B H25E 109.5 . .
C24B C25B H25F 109.5 . .
C21 C24B H24B 108.5 . .
C26B C24B C21 110.6(12) . .
C26B C24B H24B 108.5 . .
C25B C24B C21 109.2(13) . .
C25B C24B C26B 111.4(15) . .
C25B C24B H24B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Br1 2.5402(5) .
Ru1 N2 2.123(3) .
Ru1 N1 2.076(3) .
Ru1 C23 2.220(4) .
Ru1 C22 2.200(4) .
Ru1 C21 2.224(4) .
Ru1 C20 2.185(4) .
Ru1 C19 2.204(4) .
Ru1 C18 2.224(4) .
P1 F4 1.557(6) 2_656
P1 F4 1.557(6) .
P1 F5 1.582(6) 2_656
P1 F5 1.582(6) .
P1 F3 1.583(6) 2_656
P1 F3 1.583(6) .
F2 C16 1.358(5) .
N2 C1 1.386(5) .
N2 C9 1.341(5) .
O1 C10 1.289(4) .
N1 C11 1.425(5) .
N1 C10 1.321(5) .
F1 C14 1.351(5) .
C11 C16 1.393(5) .
C11 C12 1.399(5) .
C3 H3 0.9300 .
C3 C2 1.377(5) .
C3 C4 1.407(7) .
C15 H15 0.9300 .
C15 C16 1.382(6) .
C15 C14 1.389(7) .
C2 H2 0.9300 .
C2 C1 1.421(6) .
C1 C6 1.429(5) .
C9 C10 1.487(5) .
C9 C8 1.414(5) .
C8 H8 0.9300 .
C8 C7 1.373(6) .
C5 H5 0.9300 .
C5 C4 1.364(8) .
C5 C6 1.431(6) .
C23 H23 0.9300 .
C23 C22 1.408(7) .
C23 C18 1.425(7) .
C12 H12 0.9300 .
C12 C13 1.389(6) .
C22 H22 0.9300 .
C22 C21 1.431(6) .
C4 H4 0.9300 .
C6 C7 1.409(6) .
C21 C20 1.413(7) .
C21 C24A 1.534(12) .
C21 C24B 1.538(19) .
C13 H13 0.9300 .
C13 C14 1.375(7) .
C7 H7 0.9300 .
C20 H20 0.9300 .
C20 C19 1.421(7) .
C19 H19 0.9300 .
C19 C18 1.406(7) .
C18 C17 1.517(7) .
C24A H24A 0.9800 .
C24A C25A 1.532(9) .
C24A C26A 1.516(9) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C25A H25A 0.9600 .
C25A H25B 0.9600 .
C25A H25C 0.9600 .
C26A H26A 0.9600 .
C26A H26B 0.9600 .
C26A H26C 0.9600 .
C26B H26D 0.9600 .
C26B H26E 0.9600 .
C26B H26F 0.9600 .
C26B C24B 1.532(11) .
C25B H25D 0.9600 .
C25B H25E 0.9600 .
C25B H25F 0.9600 .
C25B C24B 1.524(11) .
C24B H24B 0.9800 .
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
Ru1 N2 C1 C2 8.4(5)
Ru1 N2 C1 C6 -173.1(3)
Ru1 N2 C9 C10 -5.4(4)
Ru1 N2 C9 C8 177.2(3)
Ru1 N1 C11 C16 101.6(4)
Ru1 N1 C11 C12 -73.6(5)
Ru1 N1 C10 O1 -170.9(3)
Ru1 N1 C10 C9 11.9(4)
Ru1 C23 C22 C21 54.0(4)
Ru1 C23 C18 C19 -54.7(4)
Ru1 C23 C18 C17 123.7(4)
Ru1 C22 C21 C20 54.0(3)
Ru1 C22 C21 C24A -125.6(5)
Ru1 C22 C21 C24B -126.6(9)
Ru1 C21 C20 C19 55.1(4)
Ru1 C21 C24A C25A -172.4(6)
Ru1 C21 C24A C26A 65.1(10)
Ru1 C21 C24B C26B -74.0(14)
Ru1 C21 C24B C25B 163.1(12)
Ru1 C20 C19 C18 53.4(4)
Ru1 C19 C18 C23 54.9(3)
Ru1 C19 C18 C17 -123.5(4)
N2 C1 C6 C5 175.7(4)
N2 C1 C6 C7 -5.7(5)
N2 C9 C10 O1 178.7(3)
N2 C9 C10 N1 -4.0(5)
N2 C9 C8 C7 -2.5(6)
N1 C11 C16 F2 2.9(6)
N1 C11 C16 C15 -175.8(4)
N1 C11 C12 C13 175.9(5)
C11 N1 C10 O1 -2.6(6)
C11 N1 C10 C9 -179.9(3)
C11 C12 C13 C14 -0.7(9)
C3 C2 C1 N2 -176.4(4)
C3 C2 C1 C6 5.1(6)
C2 C3 C4 C5 -2.7(7)
C2 C1 C6 C5 -5.7(6)
C2 C1 C6 C7 172.8(4)
C1 N2 C9 C10 175.2(3)
C1 N2 C9 C8 -2.2(5)
C1 C6 C7 C8 1.0(6)
C9 N2 C1 C2 -172.2(3)
C9 N2 C1 C6 6.3(5)
C9 C8 C7 C6 3.0(6)
C10 N1 C11 C16 -66.1(5)
C10 N1 C11 C12 118.6(4)
C10 C9 C8 C7 -179.8(4)
C16 C11 C12 C13 0.5(7)
C16 C15 C14 F1 -179.3(5)
C16 C15 C14 C13 -0.8(9)
C8 C9 C10 O1 -3.8(6)
C8 C9 C10 N1 173.5(3)
C5 C6 C7 C8 179.4(4)
C23 C22 C21 Ru1 -54.1(4)
C23 C22 C21 C20 -0.1(6)
C23 C22 C21 C24A -179.7(5)
C23 C22 C21 C24B 179.3(9)
C12 C11 C16 F2 178.3(4)
C12 C11 C16 C15 -0.4(7)
C12 C13 C14 F1 179.3(6)
C12 C13 C14 C15 0.9(10)
C22 C23 C18 Ru1 53.2(4)
C22 C23 C18 C19 -1.5(6)
C22 C23 C18 C17 176.9(4)
C22 C21 C20 Ru1 -54.2(3)
C22 C21 C20 C19 0.9(6)
C22 C21 C24A C25A -88.5(8)
C22 C21 C24A C26A 149.1(7)
C22 C21 C24B C26B 26.3(17)
C22 C21 C24B C25B -96.6(15)
C4 C3 C2 C1 -0.9(6)
C4 C5 C6 C1 2.2(6)
C4 C5 C6 C7 -176.2(4)
C6 C5 C4 C3 2.0(7)
C21 C20 C19 Ru1 -55.5(4)
C21 C20 C19 C18 -2.1(6)
C20 C21 C24A C25A 92.0(8)
C20 C21 C24A C26A -30.5(11)
C20 C21 C24B C26B -154.3(11)
C20 C21 C24B C25B 82.8(15)
C20 C19 C18 Ru1 -52.6(4)
C20 C19 C18 C23 2.3(6)
C20 C19 C18 C17 -176.1(4)
C14 C15 C16 F2 -178.2(5)
C14 C15 C16 C11 0.6(7)
C18 C23 C22 Ru1 -53.5(4)
C18 C23 C22 C21 0.5(6)
C24A C21 C20 Ru1 125.4(6)
C24A C21 C20 C19 -179.5(6)
C24B C21 C20 Ru1 126.3(7)
C24B C21 C20 C19 -178.6(7)
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.7364 10850 35333
2 0.2636 10970 35333
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7648
2 0.2352
