#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519540.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_1519540
loop_
_publ_author_name
'Danopoulos, Andreas A.'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C49H48Cl6N5O0.50PRu
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              887
_journal_year                    2003
_chemical_formula_sum            'C49 H48 Cl6 N5 O0.5 P Ru'
_chemical_formula_weight         1059.66
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.444(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.561(4)
_cell_length_b                   18.024(3)
_cell_length_c                   13.845(3)
_cell_measurement_reflns_used    26244
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.18
_cell_volume                     5010.3(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68880
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25550
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.9724
_exptl_absorpt_correction_T_min  0.9458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.440
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         25553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1294P)²+8.3752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2379
_reflns_number_gt                19729
_reflns_number_total             25553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-887.cif
_cod_data_source_block           03src0366
_cod_depositor_comments
;
Citation :
Danopoulos, Andreas A. and Coles, Simon J. and Hursthouse, Michael B. (2003) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/887)

More at:
http://ecrystals.chem.soton.ac.uk/887/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C49 H48 Cl6 N5 O0.50 P Ru'
_cod_database_code               1519540
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
C1 C 0.0387(5) 0.8618(5) 0.8971(5) 0.107(3) Uani 1 1 d . . .
H1A H 0.0503 0.9108 0.8752 0.161 Uiso 1 1 calc R . .
H1B H 0.0048 0.8673 0.9367 0.161 Uiso 1 1 calc R . .
H1C H 0.0211 0.8307 0.8392 0.161 Uiso 1 1 calc R . .
C5 C 0.1447(2) 0.7098(3) 1.1933(3) 0.0428(11) Uani 1 1 d . . .
H5A H 0.1677 0.6619 1.1970 0.064 Uiso 1 1 calc R . .
H5B H 0.0975 0.7016 1.1929 0.064 Uiso 1 1 calc R . .
H5C H 0.1648 0.7401 1.2507 0.064 Uiso 1 1 calc R . .
C8 C 0.2838(3) 0.8042(3) 0.9604(4) 0.0576(15) Uani 1 1 d . . .
H8A H 0.3161 0.8236 1.0173 0.086 Uiso 1 1 calc R . .
H8B H 0.2794 0.8390 0.9049 0.086 Uiso 1 1 calc R . .
H8C H 0.2992 0.7560 0.9411 0.086 Uiso 1 1 calc R . .
C18 C 0.3469(2) 0.4844(2) 0.9239(3) 0.0328(9) Uani 1 1 d . . .
C23 C 0.2708(3) 0.3082(2) 0.7946(5) 0.0576(14) Uani 1 1 d . . .
H23A H 0.2347 0.2725 0.7729 0.086 Uiso 1 1 calc R . .
H23B H 0.2702 0.3253 0.8616 0.086 Uiso 1 1 calc R . .
H23C H 0.3136 0.2843 0.7946 0.086 Uiso 1 1 calc R . .
C26 C 0.1546(4) 0.4245(4) 0.4734(5) 0.085(2) Uani 1 1 d . . .
H26A H 0.1539 0.4710 0.4365 0.127 Uiso 1 1 calc R . .
H26B H 0.1104 0.4154 0.4869 0.127 Uiso 1 1 calc R . .
H26C H 0.1666 0.3835 0.4342 0.127 Uiso 1 1 calc R . .
C29 C 0.3318(2) 0.5684(2) 0.7036(3) 0.0387(10) Uani 1 1 d . . .
H29A H 0.3709 0.5624 0.6744 0.058 Uiso 1 1 calc R . .
H29B H 0.3464 0.5755 0.7752 0.058 Uiso 1 1 calc R . .
H29C H 0.3061 0.6117 0.6744 0.058 Uiso 1 1 calc R . .
C48 C 0.0640(3) 0.5966(3) 0.7311(4) 0.0518(12) Uani 1 1 d . . .
H48A H 0.0750 0.5690 0.7943 0.062 Uiso 1 1 calc R . .
H48B H 0.1028 0.6281 0.7268 0.062 Uiso 1 1 calc R . .
C49 C 0.4451(5) 0.7146(5) 0.6247(7) 0.109(3) Uani 1 1 d . . .
H49A H 0.4313 0.7595 0.5843 0.131 Uiso 1 1 calc R . .
H49B H 0.4055 0.6957 0.6468 0.131 Uiso 1 1 calc R . .
C2 C 0.1001(4) 0.8257(3) 0.9590(4) 0.069(2) Uani 1 1 d . . .
C3 C 0.0960(3) 0.7857(3) 1.0446(4) 0.0561(14) Uani 1 1 d . . .
H3 H 0.0547 0.7836 1.0649 0.067 Uiso 1 1 calc R . .
C4 C 0.1508(2) 0.7492(3) 1.1001(3) 0.0421(11) Uani 1 1 d . . .
C6 C 0.2105(3) 0.7513(2) 1.0679(3) 0.0382(10) Uani 1 1 d . . .
C7 C 0.2175(3) 0.7947(2) 0.9876(3) 0.0461(12) Uani 1 1 d . . .
C9 C 0.1607(4) 0.8314(3) 0.9344(4) 0.0617(17) Uani 1 1 d . . .
H9 H 0.1647 0.8612 0.8793 0.074 Uiso 1 1 calc R . .
C10 C 0.2999(2) 0.6521(2) 1.0976(3) 0.0285(8) Uani 1 1 d . . .
C11 C 0.2984(2) 0.7371(2) 1.2202(3) 0.0370(10) Uani 1 1 d . . .
H11 H 0.2846 0.7780 1.2541 0.044 Uiso 1 1 calc R . .
C12 C 0.3497(2) 0.6930(2) 1.2546(3) 0.0347(9) Uani 1 1 d . . .
H12 H 0.3797 0.6964 1.3170 0.042 Uiso 1 1 calc R . .
C13 C 0.3953(2) 0.5823(2) 1.1816(3) 0.0318(8) Uani 1 1 d . . .
C14 C 0.4483(2) 0.5650(2) 1.2576(3) 0.0387(9) Uani 1 1 d . . .
H14 H 0.4568 0.5924 1.3177 0.046 Uiso 1 1 calc R . .
C15 C 0.4891(2) 0.5058(3) 1.2431(4) 0.0434(11) Uani 1 1 d . . .
H15 H 0.5253 0.4917 1.2949 0.052 Uiso 1 1 calc R . .
C16 C 0.4775(2) 0.4673(2) 1.1544(4) 0.0402(10) Uani 1 1 d . . .
H16 H 0.5057 0.4279 1.1434 0.048 Uiso 1 1 calc R . .
C17 C 0.4229(2) 0.4888(2) 1.0825(3) 0.0313(8) Uani 1 1 d . . .
C19 C 0.4363(2) 0.4039(2) 0.9460(4) 0.0394(10) Uani 1 1 d . . .
H19 H 0.4760 0.3787 0.9763 0.047 Uiso 1 1 calc R . .
C20 C 0.4008(2) 0.3946(2) 0.8546(4) 0.0396(10) Uani 1 1 d . . .
H20 H 0.4109 0.3613 0.8066 0.047 Uiso 1 1 calc R . .
C21 C 0.2971(2) 0.4405(2) 0.7501(3) 0.0385(10) Uani 1 1 d . . .
C22 C 0.2614(3) 0.3737(3) 0.7247(4) 0.0480(12) Uani 1 1 d . . .
C24 C 0.2169(3) 0.3706(3) 0.6347(5) 0.0623(15) Uani 1 1 d . . .
H24 H 0.1934 0.3256 0.6167 0.075 Uiso 1 1 calc R . .
C25 C 0.2046(3) 0.4301(3) 0.5687(4) 0.0621(15) Uani 1 1 d . . .
C27 C 0.2421(3) 0.4940(3) 0.5964(4) 0.0502(12) Uani 1 1 d . . .
H27 H 0.2348 0.5353 0.5529 0.060 Uiso 1 1 calc R . .
C28 C 0.2893(2) 0.5007(2) 0.6838(3) 0.0385(10) Uani 1 1 d . . .
C30 C 0.1917(2) 0.4220(2) 0.9720(4) 0.0439(11) Uani 1 1 d . . .
C31 C 0.1681(2) 0.4341(3) 0.8718(4) 0.0473(12) Uani 1 1 d . . .
H31 H 0.1800 0.4782 0.8423 0.057 Uiso 1 1 calc R . .
C32 C 0.1271(3) 0.3822(3) 0.8138(5) 0.0602(15) Uani 1 1 d . . .
H32 H 0.1099 0.3912 0.7455 0.072 Uiso 1 1 calc R . .
C33 C 0.1117(3) 0.3166(3) 0.8577(6) 0.0711(19) Uani 1 1 d . . .
H33 H 0.0839 0.2807 0.8188 0.085 Uiso 1 1 calc R . .
C34 C 0.1360(3) 0.3037(3) 0.9553(6) 0.0736(19) Uani 1 1 d . . .
H34 H 0.1256 0.2586 0.9841 0.088 Uiso 1 1 calc R . .
C35 C 0.1752(3) 0.3551(3) 1.0126(5) 0.0625(16) Uani 1 1 d . . .
H35 H 0.1915 0.3454 1.0809 0.075 Uiso 1 1 calc R . .
C36 C 0.2703(2) 0.4651(3) 1.1694(4) 0.0463(12) Uani 1 1 d . . .
C37 C 0.3100(3) 0.4042(3) 1.1791(5) 0.0591(15) Uani 1 1 d . . .
H37 H 0.3133 0.3760 1.1224 0.071 Uiso 1 1 calc R . .
C38 C 0.3473(3) 0.3822(3) 1.2757(5) 0.0581(15) Uani 1 1 d . . .
H38 H 0.3750 0.3395 1.2829 0.070 Uiso 1 1 calc R . .
C39 C 0.3422(3) 0.4227(4) 1.3551(5) 0.0703(18) Uani 1 1 d . . .
H39 H 0.3663 0.4077 1.4185 0.084 Uiso 1 1 calc R . .
C40 C 0.3033(3) 0.4850(4) 1.3472(5) 0.0691(17) Uani 1 1 d . . .
H40 H 0.3008 0.5131 1.4044 0.083 Uiso 1 1 calc R . .
C41 C 0.2675(3) 0.5067(3) 1.2543(4) 0.0526(13) Uani 1 1 d . . .
H41 H 0.2409 0.5502 1.2483 0.063 Uiso 1 1 calc R . .
C42 C 0.1501(2) 0.5382(3) 1.0662(3) 0.0383(10) Uani 1 1 d . . .
C43 C 0.1187(3) 0.5037(3) 1.1350(4) 0.0488(12) Uani 1 1 d . . .
H43 H 0.1410 0.4663 1.1780 0.059 Uiso 1 1 calc R . .
C44 C 0.0541(3) 0.5253(3) 1.1393(4) 0.0548(13) Uani 1 1 d . . .
H44 H 0.0332 0.5038 1.1876 0.066 Uiso 1 1 calc R . .
C45 C 0.0203(3) 0.5771(3) 1.0746(4) 0.0582(14) Uani 1 1 d . . .
H45 H -0.0242 0.5900 1.0765 0.070 Uiso 1 1 calc R . .
C46 C 0.0512(3) 0.6099(3) 1.0073(4) 0.0503(12) Uani 1 1 d . . .
H46 H 0.0278 0.6457 0.9625 0.060 Uiso 1 1 calc R . .
C47 C 0.1168(2) 0.5913(3) 1.0041(3) 0.0401(10) Uani 1 1 d . . .
H47 H 0.1382 0.6156 0.9586 0.048 Uiso 1 1 calc R . .
N1 N 0.26784(19) 0.71278(18) 1.1246(2) 0.0324(7) Uani 1 1 d . . .
N2 N 0.35061(17) 0.64028(18) 1.1803(2) 0.0299(7) Uani 1 1 d . . .
N3 N 0.38132(16) 0.54315(16) 1.0966(3) 0.0282(7) Uani 1 1 d . . .
N4 N 0.40317(17) 0.45819(18) 0.9883(3) 0.0335(8) Uani 1 1 d . . .
N5 N 0.34570(18) 0.44262(18) 0.8412(3) 0.0345(8) Uani 1 1 d . . .
P1 P 0.23035(6) 0.50172(6) 1.04614(9) 0.0351(2) Uani 1 1 d . . .
Cl1 Cl 0.22430(5) 0.62183(5) 0.84888(7) 0.0316(2) Uani 1 1 d . . .
Cl2 Cl 0.39391(5) 0.65213(5) 0.93822(7) 0.0310(2) Uani 1 1 d . . .
Cl3 Cl 0.04885(11) 0.53383(9) 0.63229(13) 0.0816(5) Uani 1 1 d . . .
Cl4 Cl -0.00496(10) 0.65258(10) 0.72952(14) 0.0804(5) Uani 1 1 d . . .
Ru1 Ru 0.305303(16) 0.573361(16) 0.98899(2) 0.02629(10) Uani 1 1 d . . .
Cl6 Cl 0.50434(10) 0.73958(10) 0.7273(2) 0.0937(6) Uani 1 1 d . . .
Cl5 Cl 0.47226(17) 0.64292(18) 0.5447(3) 0.1494(12) Uani 1 1 d . . .
O1 O 0.6062(4) 0.7972(4) 0.9080(5) 0.058(2) Uani 0.50 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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N5 C18 N4 102.3(3) . .
N5 C18 Ru1 147.3(3) . .
N4 C18 Ru1 110.1(3) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Cl4 C48 Cl3 111.0(3) . .
Cl4 C48 H48A 109.4 . .
Cl3 C48 H48A 109.4 . .
Cl4 C48 H48B 109.4 . .
Cl3 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
Cl6 C49 Cl5 115.0(5) . .
Cl6 C49 H49A 108.5 . .
Cl5 C49 H49A 108.5 . .
Cl6 C49 H49B 108.5 . .
Cl5 C49 H49B 108.5 . .
H49A C49 H49B 107.5 . .
C9 C2 C3 118.2(5) . .
C9 C2 C1 121.4(6) . .
C3 C2 C1 120.3(7) . .
C4 C3 C2 121.5(6) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C6 118.5(4) . .
C3 C4 C5 119.5(5) . .
C6 C4 C5 122.0(4) . .
C7 C6 C4 121.3(4) . .
C7 C6 N1 119.4(4) . .
C4 C6 N1 119.0(4) . .
C6 C7 C9 117.8(5) . .
C6 C7 C8 121.3(5) . .
C9 C7 C8 120.8(5) . .
C2 C9 C7 122.3(5) . .
C2 C9 H9 118.9 . .
C7 C9 H9 118.9 . .
N1 C10 N2 102.5(3) . .
N1 C10 Ru1 147.4(3) . .
N2 C10 Ru1 110.0(3) . .
C12 C11 N1 108.1(4) . .
C12 C11 H11 125.9 . .
N1 C11 H11 125.9 . .
C11 C12 N2 106.1(4) . .
C11 C12 H12 126.9 . .
N2 C12 H12 126.9 . .
N3 C13 C14 122.2(4) . .
N3 C13 N2 111.4(4) . .
C14 C13 N2 126.3(4) . .
C13 C14 C15 117.6(4) . .
C13 C14 H14 121.2 . .
C15 C14 H14 121.2 . .
C16 C15 C14 121.0(4) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C17 C16 C15 117.1(4) . .
C17 C16 H16 121.5 . .
C15 C16 H16 121.5 . .
N3 C17 C16 122.8(4) . .
N3 C17 N4 111.1(4) . .
C16 C17 N4 126.1(4) . .
C20 C19 N4 105.7(4) . .
C20 C19 H19 127.1 . .
N4 C19 H19 127.1 . .
C19 C20 N5 108.0(4) . .
C19 C20 H20 126.0 . .
N5 C20 H20 126.0 . .
C28 C21 C22 120.9(4) . .
C28 C21 N5 120.9(4) . .
C22 C21 N5 117.9(4) . .
C24 C22 C21 117.8(5) . .
C24 C22 C23 121.0(5) . .
C21 C22 C23 121.2(5) . .
C22 C24 C25 123.6(5) . .
C22 C24 H24 118.2 . .
C25 C24 H24 118.2 . .
C27 C25 C24 116.3(5) . .
C27 C25 C26 122.3(6) . .
C24 C25 C26 121.4(5) . .
C28 C27 C25 123.8(5) . .
C28 C27 H27 118.1 . .
C25 C27 H27 118.1 . .
C27 C28 C21 117.5(4) . .
C27 C28 C29 120.4(4) . .
C21 C28 C29 122.0(4) . .
C31 C30 C35 118.2(5) . .
C31 C30 P1 116.9(3) . .
C35 C30 P1 124.1(5) . .
C30 C31 C32 120.7(5) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C33 C32 C31 118.9(6) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
C34 C33 C32 120.6(6) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 120.5(6) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C34 C35 C30 121.0(6) . .
C34 C35 H35 119.5 . .
C30 C35 H35 119.5 . .
C37 C36 C41 118.7(5) . .
C37 C36 P1 121.2(5) . .
C41 C36 P1 119.4(4) . .
C36 C37 C38 120.1(6) . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C39 C38 C37 119.2(5) . .
C39 C38 H38 120.4 . .
C37 C38 H38 120.4 . .
C38 C39 C40 121.9(6) . .
C38 C39 H39 119.1 . .
C40 C39 H39 119.1 . .
C39 C40 C41 119.1(7) . .
C39 C40 H40 120.4 . .
C41 C40 H40 120.4 . .
C40 C41 C36 121.0(6) . .
C40 C41 H41 119.5 . .
C36 C41 H41 119.5 . .
C47 C42 C43 119.5(4) . .
C47 C42 P1 119.8(3) . .
C43 C42 P1 119.9(4) . .
C44 C43 C42 119.1(5) . .
C44 C43 H43 120.5 . .
C42 C43 H43 120.5 . .
C45 C44 C43 120.8(5) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C46 C45 C44 119.6(5) . .
C46 C45 H45 120.2 . .
C44 C45 H45 120.2 . .
C45 C46 C47 120.6(5) . .
C45 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
C42 C47 C46 120.2(4) . .
C42 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C10 N1 C11 111.2(4) . .
C10 N1 C6 128.3(3) . .
C11 N1 C6 120.5(3) . .
C10 N2 C13 120.2(3) . .
C10 N2 C12 111.9(3) . .
C13 N2 C12 127.8(4) . .
C17 N3 C13 119.1(4) . .
C17 N3 Ru1 120.9(3) . .
C13 N3 Ru1 119.7(3) . .
C18 N4 C19 112.8(4) . .
C18 N4 C17 120.2(3) . .
C19 N4 C17 127.0(4) . .
C18 N5 C20 111.1(4) . .
C18 N5 C21 129.5(4) . .
C20 N5 C21 119.3(4) . .
C30 P1 C36 106.7(2) . .
C30 P1 C42 94.0(2) . .
C36 P1 C42 102.8(2) . .
C30 P1 Ru1 119.39(17) . .
C36 P1 Ru1 108.89(15) . .
C42 P1 Ru1 122.78(15) . .
N3 Ru1 C10 78.56(14) . .
N3 Ru1 C18 77.68(15) . .
C10 Ru1 C18 156.08(17) . .
N3 Ru1 P1 93.77(9) . .
C10 Ru1 P1 89.43(11) . .
C18 Ru1 P1 94.83(12) . .
N3 Ru1 Cl1 171.50(9) . .
C10 Ru1 Cl1 101.36(11) . .
C18 Ru1 Cl1 101.72(12) . .
P1 Ru1 Cl1 94.72(4) . .
N3 Ru1 Cl2 82.23(9) . .
C10 Ru1 Cl2 88.39(11) . .
C18 Ru1 Cl2 85.72(11) . .
P1 Ru1 Cl2 175.77(4) . .
Cl1 Ru1 Cl2 89.27(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.512(8) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C5 C4 1.501(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C8 C7 1.501(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C18 N5 1.366(5) .
C18 N4 1.383(6) .
C18 Ru1 2.109(4) .
C23 C22 1.512(7) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C26 C25 1.491(9) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C29 C28 1.492(6) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C48 Cl4 1.737(6) .
C48 Cl3 1.751(6) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 Cl6 1.720(10) .
C49 Cl5 1.863(9) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C2 C9 1.366(10) .
C2 C3 1.405(8) .
C3 C4 1.386(7) .
C3 H3 0.9500 .
C4 C6 1.394(7) .
C6 C7 1.393(6) .
C6 N1 1.445(6) .
C7 C9 1.404(8) .
C9 H9 0.9500 .
C10 N1 1.370(5) .
C10 N2 1.388(5) .
C10 Ru1 2.088(4) .
C11 C12 1.324(6) .
C11 N1 1.406(5) .
C11 H11 0.9500 .
C12 N2 1.404(5) .
C12 H12 0.9500 .
C13 N3 1.349(5) .
C13 C14 1.377(6) .
C13 N2 1.389(5) .
C14 C15 1.399(6) .
C14 H14 0.9500 .
C15 C16 1.385(7) .
C15 H15 0.9500 .
C16 C17 1.385(6) .
C16 H16 0.9500 .
C17 N3 1.342(5) .
C17 N4 1.394(6) .
C19 C20 1.329(7) .
C19 N4 1.391(5) .
C19 H19 0.9500 .
C20 N5 1.406(5) .
C20 H20 0.9500 .
C21 C28 1.408(6) .
C21 C22 1.415(6) .
C21 N5 1.431(6) .
C22 C24 1.379(8) .
C24 C25 1.396(9) .
C24 H24 0.9500 .
C25 C27 1.392(8) .
C27 C28 1.384(7) .
C27 H27 0.9500 .
C30 C31 1.385(8) .
C30 C35 1.403(6) .
C30 P1 1.843(5) .
C31 C32 1.393(7) .
C31 H31 0.9500 .
C32 C33 1.396(9) .
C32 H32 0.9500 .
C33 C34 1.357(10) .
C33 H33 0.9500 .
C34 C35 1.363(9) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C37 1.356(7) .
C36 C41 1.406(8) .
C36 P1 1.849(5) .
C37 C38 1.447(8) .
C37 H37 0.9500 .
C38 C39 1.342(9) .
C38 H38 0.9500 .
C39 C40 1.370(9) .
C39 H39 0.9500 .
C40 C41 1.393(8) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C47 1.368(7) .
C42 C43 1.407(6) .
C42 P1 1.852(5) .
C43 C44 1.397(7) .
C43 H43 0.9500 .
C44 C45 1.374(8) .
C44 H44 0.9500 .
C45 C46 1.370(8) .
C45 H45 0.9500 .
C46 C47 1.400(7) .
C46 H46 0.9500 .
C47 H47 0.9500 .
N3 Ru1 1.989(3) .
P1 Ru1 2.2789(11) .
Cl1 Ru1 2.4306(11) .
Cl2 Ru1 2.5261(10) .
