#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:12:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179831 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012712.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_7012712
loop_
_publ_author_name
'Xu, Hong'
'Zheng, Kang-Cheng'
'Chen, Yao'
'Li, Yi-Zhi'
'Lin, Li-Jun'
'Li, Hong'
'Zhang, Pei-Xin'
'Ji, Liang-Nian'
_publ_section_title
;
 Effects of ligand planarity on the interaction of polypyridyl Ru(ii)
 complexes with DNA
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2260
_journal_paper_doi               10.1039/b300353a
_journal_year                    2003
_chemical_formula_moiety         'C47 H35 Br N8 Ru, Cl O4, C2 H3 N, H O'
_chemical_formula_sum            'C49 H39 Br Cl N9 O5 Ru'
_chemical_formula_weight         1050.31
_chemical_name_common
'di-dmp-OBIP-ruthenium(ii) hydroxyl percholrate¡¤acetonitrile'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 92.12(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.526(1)
_cell_length_b                   21.726(2)
_cell_length_c                   18.124(1)
_cell_measurement_reflns_used    4233
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.82
_cell_measurement_theta_min      2.26
_cell_volume                     4535.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22331
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         7967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0400P)²+1.9900P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                6518
_reflns_number_total             7967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300353a.txt
_cod_data_source_block           20430c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.876760(18) 0.220700(9) 0.363380(12) 0.03091(7) Uani 1 1 d . . .
Br1 Br 1.14090(3) 0.063610(17) -0.074570(19) 0.06223(11) Uani 1 1 d . . .
C1 C 1.0979(3) 0.18324(15) 0.46199(18) 0.0550(9) Uani 1 1 d . . .
C2 C 1.1520(4) 0.14102(19) 0.5114(2) 0.0698(11) Uani 1 1 d . . .
H2 H 1.2308 0.1456 0.5230 0.084 Uiso 1 1 calc R . .
C3 C 1.0950(4) 0.09517(18) 0.5419(2) 0.0729(11) Uani 1 1 d . . .
H3 H 1.1341 0.0673 0.5727 0.087 Uiso 1 1 calc R . .
C4 C 0.9762(4) 0.08914(16) 0.52734(19) 0.0638(10) Uani 1 1 d . . .
C5 C 0.9050(4) 0.04228(17) 0.5602(2) 0.0736(11) Uani 1 1 d . . .
H5 H 0.9395 0.0138 0.5924 0.088 Uiso 1 1 calc R . .
C6 C 0.7934(4) 0.03922(17) 0.5453(2) 0.0730(11) Uani 1 1 d . . .
H6 H 0.7514 0.0068 0.5645 0.088 Uiso 1 1 calc R . .
C7 C 0.7341(4) 0.08393(15) 0.50079(18) 0.0582(9) Uani 1 1 d . . .
C8 C 0.6131(4) 0.08689(17) 0.48867(19) 0.0662(11) Uani 1 1 d . . .
H8 H 0.5662 0.0557 0.5063 0.079 Uiso 1 1 calc R . .
C9 C 0.5648(3) 0.13467(16) 0.45163(19) 0.0589(9) Uani 1 1 d . . .
H9 H 0.4844 0.1381 0.4470 0.071 Uiso 1 1 calc R . .
C10 C 0.6354(3) 0.17926(15) 0.42001(17) 0.0510(8) Uani 1 1 d . . .
C11 C 0.7997(3) 0.12977(13) 0.46706(16) 0.0467(5) Uani 1 1 d . . .
C12 C 0.9216(3) 0.13134(13) 0.47876(16) 0.0467(5) Uani 1 1 d . . .
C13 C 1.1660(3) 0.23457(17) 0.4318(2) 0.0631(10) Uani 1 1 d . . .
H13A H 1.1930 0.2232 0.3842 0.095 Uiso 1 1 calc R . .
H13B H 1.2313 0.2432 0.4645 0.095 Uiso 1 1 calc R . .
H13C H 1.1179 0.2705 0.4270 0.095 Uiso 1 1 calc R . .
C14 C 0.5743(3) 0.23320(16) 0.3852(2) 0.0618(9) Uani 1 1 d . . .
H14A H 0.6179 0.2700 0.3958 0.093 Uiso 1 1 calc R . .
H14B H 0.4983 0.2370 0.4047 0.093 Uiso 1 1 calc R . .
H14C H 0.5675 0.2273 0.3327 0.093 Uiso 1 1 calc R . .
C15 C 0.7177(3) 0.23898(14) 0.21933(17) 0.0453(7) Uani 1 1 d . . .
C16 C 0.6707(3) 0.27733(16) 0.16432(18) 0.0563(8) Uani 1 1 d . . .
H16 H 0.6348 0.2599 0.1225 0.068 Uiso 1 1 d R . .
C17 C 0.6743(3) 0.33916(17) 0.17163(18) 0.0585(9) Uani 1 1 d . . .
H17 H 0.6437 0.3644 0.1344 0.070 Uiso 1 1 calc R . .
C18 C 0.7249(3) 0.36479(15) 0.23622(17) 0.0499(8) Uani 1 1 d . . .
C19 C 0.7277(3) 0.42944(15) 0.2498(2) 0.0564(9) Uani 1 1 d . . .
H19 H 0.7031 0.4564 0.2125 0.068 Uiso 1 1 calc R . .
C20 C 0.7645(3) 0.45150(14) 0.3138(2) 0.0538(8) Uani 1 1 d . . .
H20 H 0.7644 0.4938 0.3214 0.065 Uiso 1 1 calc R . .
C21 C 0.8047(3) 0.41174(13) 0.37214(18) 0.0447(7) Uani 1 1 d . . .
C22 C 0.8380(3) 0.43264(14) 0.44266(19) 0.0495(8) Uani 1 1 d . . .
H22 H 0.8387 0.4746 0.4531 0.059 Uiso 1 1 calc R . .
C23 C 0.8690(3) 0.39186(14) 0.49519(18) 0.0497(8) Uani 1 1 d . . .
H23 H 0.8891 0.4059 0.5424 0.060 Uiso 1 1 calc R . .
C24 C 0.8719(2) 0.32760(13) 0.48035(16) 0.0412(7) Uani 1 1 d . . .
C25 C 0.8087(2) 0.34873(13) 0.35956(16) 0.0383(6) Uani 1 1 d . . .
C26 C 0.7693(2) 0.32472(13) 0.28923(16) 0.0397(7) Uani 1 1 d . . .
C27 C 0.7026(3) 0.17072(14) 0.21072(17) 0.0538(8) Uani 1 1 d . . .
H27A H 0.7687 0.1538 0.1872 0.081 Uiso 1 1 calc R . .
H27B H 0.6337 0.1624 0.1810 0.081 Uiso 1 1 calc R . .
H27C H 0.6958 0.1522 0.2585 0.081 Uiso 1 1 calc R . .
C28 C 0.9052(3) 0.28431(14) 0.54084(16) 0.0504(8) Uani 1 1 d . . .
H28A H 0.8594 0.2475 0.5359 0.076 Uiso 1 1 calc R . .
H28B H 0.8916 0.3033 0.5876 0.076 Uiso 1 1 calc R . .
H28C H 0.9859 0.2741 0.5382 0.076 Uiso 1 1 calc R . .
C29 C 0.8772(3) 0.08672(12) 0.30651(16) 0.0402(7) Uani 1 1 d . . .
H29 H 0.8237 0.0783 0.3424 0.048 Uiso 1 1 calc R . .
C30 C 0.9083(3) 0.03954(12) 0.25988(16) 0.0420(7) Uani 1 1 d . . .
H30 H 0.8753 0.0007 0.2644 0.050 Uiso 1 1 calc R . .
C31 C 0.9871(2) 0.04998(12) 0.20762(16) 0.0388(7) Uani 1 1 d . . .
H31 H 1.0073 0.0187 0.1756 0.047 Uiso 1 1 calc R . .
C32 C 1.0377(2) 0.10817(11) 0.20231(14) 0.0326(6) Uani 1 1 d . . .
C33 C 1.1242(2) 0.12521(12) 0.15162(14) 0.0347(6) Uani 1 1 d . . .
C34 C 1.1730(2) 0.18348(12) 0.15193(15) 0.0360(6) Uani 1 1 d . . .
C35 C 1.1358(2) 0.23057(12) 0.19957(15) 0.0357(6) Uani 1 1 d . . .
C36 C 1.1782(3) 0.29117(12) 0.20307(17) 0.0455(7) Uani 1 1 d . . .
H36 H 1.2361 0.3035 0.1719 0.055 Uiso 1 1 calc R . .
C37 C 1.1352(3) 0.33141(13) 0.25155(18) 0.0509(8) Uani 1 1 d . . .
H37 H 1.1635 0.3715 0.2534 0.061 Uiso 1 1 d R . .
C38 C 1.0496(3) 0.31301(12) 0.29806(17) 0.0437(7) Uani 1 1 d . . .
H38 H 1.0210 0.3421 0.3303 0.052 Uiso 1 1 d R . .
C39 C 1.0486(2) 0.21521(11) 0.24942(14) 0.0312(6) Uani 1 1 d . . .
C40 C 1.0007(2) 0.15400(11) 0.25097(14) 0.0312(6) Uani 1 1 d . . .
C41 C 1.2515(2) 0.12881(13) 0.07143(16) 0.0433(7) Uani 1 1 d . . .
C42 C 1.3319(3) 0.10984(15) 0.01324(19) 0.0540(8) Uani 1 1 d . . .
C43 C 1.4495(3) 0.12296(18) 0.0245(2) 0.0742(11) Uani 1 1 d . . .
H43 H 1.4750 0.1438 0.0669 0.089 Uiso 1 1 calc R . .
C44 C 1.5282(4) 0.1054(2) -0.0265(3) 0.0990(16) Uani 1 1 d . . .
H44 H 1.6063 0.1152 -0.0190 0.089 Uiso 1 1 calc R . .
C45 C 1.4921(4) 0.0736(2) -0.0881(3) 0.1068(17) Uani 1 1 d . . .
H45 H 1.5463 0.0597 -0.1210 0.088 Uiso 1 1 calc R . .
C46 C 1.3782(4) 0.0624(2) -0.1015(2) 0.0869(13) Uani 1 1 d . . .
H46 H 1.3531 0.0432 -0.1451 0.084 Uiso 1 1 calc R . .
C47 C 1.2995(3) 0.07948(16) -0.05017(19) 0.0605(9) Uani 1 1 d . . .
N1 N 0.9830(2) 0.17711(11) 0.44504(13) 0.0450(6) Uani 1 1 d . . .
N2 N 0.7510(2) 0.17526(11) 0.42343(13) 0.0421(6) Uani 1 1 d . . .
N3 N 0.77099(19) 0.26175(10) 0.28069(13) 0.0378(5) Uani 1 1 d . . .
N4 N 0.84758(19) 0.30677(10) 0.41153(12) 0.0360(5) Uani 1 1 d . . .
N5 N 1.00599(19) 0.25557(10) 0.29866(12) 0.0341(5) Uani 1 1 d . . .
N6 N 0.91952(19) 0.14328(9) 0.30272(12) 0.0334(5) Uani 1 1 d . . .
N7 N 1.2556(2) 0.18574(11) 0.09981(13) 0.0414(6) Uani 1 1 d . . .
H7A H 1.2992 0.2161 0.0882 0.050 Uiso 1 1 calc R . .
N8 N 1.1740(2) 0.08960(10) 0.09947(13) 0.0403(6) Uani 1 1 d . . .
C48 C 0.5916(5) 0.8974(3) 0.7491(3) 0.1410(18) Uani 1 1 d . A 2
H48A H 0.5732 0.8548 0.7569 0.092 Uiso 1 1 calc R A 2
H48B H 0.5236 0.9187 0.7306 0.092 Uiso 1 1 calc R A 2
H48C H 0.6181 0.9156 0.7950 0.092 Uiso 1 1 calc R A 2
C49 C 0.6783(6) 0.9018(4) 0.6982(4) 0.1410(18) Uani 1 1 d . A 2
N9 N 0.7554(6) 0.9090(3) 0.6587(3) 0.149(2) Uani 1 1 d . A 2
O1W O 0.4251(2) 0.27596(14) 0.06409(18) 0.0945(9) Uani 1 1 d . B 2
H1WB H 0.4006 0.3125 0.0698 0.082 Uiso 1 1 d R B 2
Cl1 Cl 0.39675(9) 0.45126(5) 0.15725(7) 0.0755(3) Uani 1 1 d . . .
O1 O 0.499(2) 0.4840(15) 0.1564(12) 0.120(7) Uani 0.50 1 d P C 1
O2 O 0.3011(6) 0.4858(4) 0.1355(5) 0.100(2) Uani 0.50 1 d P C 1
O3 O 0.4006(7) 0.3983(4) 0.1144(6) 0.115(3) Uani 0.50 1 d P C 1
O4 O 0.3853(10) 0.4331(6) 0.2301(5) 0.163(4) Uani 0.50 1 d P C 1
O1' O 0.496(2) 0.4772(13) 0.1297(11) 0.090(4) Uani 0.50 1 d P C 2
O2' O 0.3116(10) 0.4826(5) 0.1916(6) 0.159(5) Uani 0.50 1 d P C 2
O3' O 0.3643(7) 0.4440(5) 0.0824(5) 0.123(3) Uani 0.50 1 d P C 2
O4' O 0.4122(7) 0.3936(4) 0.1874(6) 0.115(3) Uani 0.50 1 d P C 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'
Br Br -0.2901 2.4595 '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
N5 Ru1 N6 78.88(8) . . ?
N5 Ru1 N2 173.18(8) . . ?
N6 Ru1 N2 94.34(8) . . ?
N5 Ru1 N3 81.43(9) . . ?
N6 Ru1 N3 96.27(9) . . ?
N2 Ru1 N3 100.19(9) . . ?
N5 Ru1 N4 92.25(8) . . ?
N6 Ru1 N4 170.74(8) . . ?
N2 Ru1 N4 94.56(9) . . ?
N3 Ru1 N4 79.63(9) . . ?
N5 Ru1 N1 98.65(9) . . ?
N6 Ru1 N1 82.24(9) . . ?
N2 Ru1 N1 79.54(10) . . ?
N3 Ru1 N1 178.45(9) . . ?
N4 Ru1 N1 101.90(9) . . ?
N1 C1 C2 119.0(3) . . ?
N1 C1 C13 121.2(3) . . ?
C2 C1 C13 119.8(3) . . ?
C3 C2 C1 122.6(4) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C12 118.2(4) . . ?
C3 C4 C5 123.8(4) . . ?
C12 C4 C5 118.0(4) . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 122.1(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C11 C7 C8 116.5(3) . . ?
C11 C7 C6 118.5(4) . . ?
C8 C7 C6 125.0(4) . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 122.0(3) . . ?
N2 C10 C14 121.6(3) . . ?
C9 C10 C14 116.3(3) . . ?
N2 C11 C7 123.1(3) . . ?
N2 C11 C12 116.9(3) . . ?
C7 C11 C12 120.0(3) . . ?
N1 C12 C4 121.6(3) . . ?
N1 C12 C11 118.4(3) . . ?
C4 C12 C11 119.9(3) . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 121.7(3) . . ?
N3 C15 C27 119.8(3) . . ?
C16 C15 C27 118.4(3) . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C26 C18 C17 117.5(3) . . ?
C26 C18 C19 119.7(3) . . ?
C17 C18 C19 122.7(3) . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C25 C21 C22 117.5(3) . . ?
C25 C21 C20 119.1(3) . . ?
C22 C21 C20 123.5(3) . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
N4 C24 C23 120.0(3) . . ?
N4 C24 C28 120.7(2) . . ?
C23 C24 C28 119.3(3) . . ?
N4 C25 C21 123.6(3) . . ?
N4 C25 C26 116.9(2) . . ?
C21 C25 C26 119.5(3) . . ?
N3 C26 C18 123.7(3) . . ?
N3 C26 C25 117.1(2) . . ?
C18 C26 C25 119.1(3) . . ?
C15 C27 H27A 109.5 . . ?
C15 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C15 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 C30 123.4(3) . . ?
N6 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 119.5(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C40 117.4(2) . . ?
C31 C32 C33 125.6(2) . . ?
C40 C32 C33 117.0(2) . . ?
N8 C33 C34 109.9(2) . . ?
N8 C33 C32 128.3(2) . . ?
C34 C33 C32 121.8(2) . . ?
N7 C34 C33 108.9(2) . . ?
N7 C34 C35 129.1(2) . . ?
C33 C34 C35 122.1(2) . . ?
C36 C35 C34 126.3(3) . . ?
C36 C35 C39 116.5(2) . . ?
C34 C35 C39 117.2(2) . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 120.4 . . ?
N5 C38 C37 123.3(3) . . ?
N5 C38 H38 118.9 . . ?
C37 C38 H38 117.7 . . ?
N5 C39 C35 123.4(2) . . ?
N5 C39 C40 115.8(2) . . ?
C35 C39 C40 120.8(2) . . ?
N6 C40 C32 122.7(2) . . ?
N6 C40 C39 116.3(2) . . ?
C32 C40 C39 121.0(2) . . ?
N7 C41 N8 116.9(2) . . ?
N7 C41 C42 120.9(3) . . ?
N8 C41 C42 122.1(3) . . ?
C47 C42 C43 117.1(3) . . ?
C47 C42 C41 125.0(3) . . ?
C43 C42 C41 117.9(3) . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 120.3(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.4(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C42 C47 C46 122.3(4) . . ?
C42 C47 Br1 121.0(2) . . ?
C46 C47 Br1 116.6(3) . . ?
C1 N1 C12 119.0(3) . . ?
C1 N1 Ru1 130.7(2) . . ?
C12 N1 Ru1 109.9(2) . . ?
C10 N2 C11 117.4(3) . . ?
C10 N2 Ru1 130.9(2) . . ?
C11 N2 Ru1 111.30(19) . . ?
C15 N3 C26 116.8(2) . . ?
C15 N3 Ru1 132.12(19) . . ?
C26 N3 Ru1 110.66(18) . . ?
C24 N4 C25 117.6(2) . . ?
C24 N4 Ru1 130.9(2) . . ?
C25 N4 Ru1 111.09(17) . . ?
C38 N5 C39 116.7(2) . . ?
C38 N5 Ru1 128.32(18) . . ?
C39 N5 Ru1 114.91(16) . . ?
C29 N6 C40 117.1(2) . . ?
C29 N6 Ru1 128.90(19) . . ?
C40 N6 Ru1 113.96(16) . . ?
C41 N7 C34 102.5(2) . . ?
C41 N7 H7A 128.7 . . ?
C34 N7 H7A 128.7 . . ?
C41 N8 C33 101.8(2) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 C48 174.8(9) . . ?
O2' Cl1 O1 112.1(13) . . ?
O2' Cl1 O4' 110.9(6) . . ?
O1 Cl1 O4' 112.2(15) . . ?
O2' Cl1 O2 43.8(4) . . ?
O1 Cl1 O2 112.9(15) . . ?
O4' Cl1 O2 134.4(5) . . ?
O2' Cl1 O1' 125.4(12) . . ?
O1 Cl1 O1' 21.1(14) . . ?
O4' Cl1 O1' 114.7(13) . . ?
O2 Cl1 O1' 109.7(13) . . ?
O2' Cl1 O4 67.2(6) . . ?
O1 Cl1 O4 105.6(12) . . ?
O4' Cl1 O4 51.6(5) . . ?
O2 Cl1 O4 108.9(6) . . ?
O1' Cl1 O4 124.6(10) . . ?
O2' Cl1 O3 134.9(7) . . ?
O1 Cl1 O3 112.2(11) . . ?
O4' Cl1 O3 57.4(5) . . ?
O2 Cl1 O3 109.4(5) . . ?
O1' Cl1 O3 95.3(10) . . ?
O4 Cl1 O3 107.6(7) . . ?
O2' Cl1 O3' 109.1(6) . . ?
O1 Cl1 O3' 104.2(10) . . ?
O4' Cl1 O3' 107.9(6) . . ?
O2 Cl1 O3' 66.6(5) . . ?
O1' Cl1 O3' 83.8(9) . . ?
O4 Cl1 O3' 148.8(6) . . ?
O3 Cl1 O3' 51.6(4) . . ?
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 N5 2.073(2) . ?
Ru1 N6 2.079(2) . ?
Ru1 N2 2.092(2) . ?
Ru1 N3 2.096(2) . ?
Ru1 N4 2.096(2) . ?
Ru1 N1 2.110(2) . ?
Br1 C47 1.897(4) . ?
C1 N1 1.355(4) . ?
C1 C2 1.411(5) . ?
C1 C13 1.481(5) . ?
C2 C3 1.325(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9300 . ?
C4 C12 1.404(4) . ?
C4 C5 1.449(5) . ?
C5 C6 1.306(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.422(5) . ?
C6 H6 0.9300 . ?
C7 C11 1.404(4) . ?
C7 C8 1.406(5) . ?
C8 C9 1.346(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.401(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.335(4) . ?
C10 C14 1.495(5) . ?
C11 N2 1.373(4) . ?
C11 C12 1.414(4) . ?
C12 N1 1.377(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N3 1.345(4) . ?
C15 C16 1.393(4) . ?
C15 C27 1.501(4) . ?
C16 C17 1.350(5) . ?
C16 H16 0.9308 . ?
C17 C18 1.404(5) . ?
C17 H17 0.9300 . ?
C18 C26 1.380(4) . ?
C18 C19 1.426(4) . ?
C19 C20 1.311(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.430(4) . ?
C20 H20 0.9300 . ?
C21 C25 1.389(4) . ?
C21 C22 1.397(4) . ?
C22 C23 1.339(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.422(4) . ?
C23 H23 0.9300 . ?
C24 N4 1.347(3) . ?
C24 C28 1.484(4) . ?
C25 N4 1.374(3) . ?
C25 C26 1.435(4) . ?
C26 N3 1.377(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N6 1.325(3) . ?
C29 C30 1.384(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.355(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.397(4) . ?
C31 H31 0.9300 . ?
C32 C40 1.407(3) . ?
C32 C33 1.429(4) . ?
C33 N8 1.364(3) . ?
C33 C34 1.385(4) . ?
C34 N7 1.366(3) . ?
C34 C35 1.416(4) . ?
C35 C36 1.405(4) . ?
C35 C39 1.416(4) . ?
C36 C37 1.347(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.380(4) . ?
C37 H37 0.9300 . ?
C38 N5 1.346(3) . ?
C38 H38 0.9300 . ?
C39 N5 1.356(3) . ?
C39 C40 1.441(3) . ?
C40 N6 1.369(3) . ?
C41 N7 1.340(4) . ?
C41 N8 1.348(4) . ?
C41 C42 1.487(4) . ?
C42 C47 1.365(5) . ?
C42 C43 1.393(5) . ?
C43 C44 1.372(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.365(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.348(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.374(5) . ?
C46 H46 0.9300 . ?
N7 H7A 0.8600 . ?
C48 C49 1.389(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 N9 1.171(7) . ?
O1W H1WB 0.8501 . ?
Cl1 O2' 1.364(8) . ?
Cl1 O1 1.37(3) . ?
Cl1 O4' 1.375(7) . ?
Cl1 O2 1.379(7) . ?
Cl1 O1' 1.38(2) . ?
Cl1 O4 1.388(9) . ?
Cl1 O3 1.391(7) . ?
Cl1 O3' 1.403(9) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7A O1W 0.86 2.01 2.859(3) 169.5 1_655
