# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_RuAN3bpca
#TrackingRef '12668_web_deposit_cif_file_0_HirotakaNagao_1342593742.aminato_HN.cif'

#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum            'C18 H19.50 F6 N6 O3.25 P Ru'
_chemical_formula_moiety         'C18 H17 N6 O2 Ru, F6 P, H2 O, H0.5 O0.25'
_chemical_formula_weight         617.92
#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.838(3)
_cell_length_b                   11.366(4)
_cell_length_c                   13.810(5)
_cell_angle_alpha                70.735(15)
_cell_angle_beta                 71.344(13)
_cell_angle_gamma                70.709(16)
_cell_volume                     1201.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3447
_cell_measurement_theta_min      4.09
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_F_000             617.00
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.901
#=============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            11904
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
#==============================================================================
# REFINEMENT DATA

_reflns_number_total             5384
_reflns_number_gt                5176
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0538
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5384
_refine_ls_number_parameters     333
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0257P)²+1.1403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ru(1) Ru 0.417189(13) 0.345870(10) 0.315937(8) 0.00940(4) Uani 1.0 2 d . . .
P(1) P 0.15692(6) 0.12755(4) 0.11782(4) 0.02308(10) Uani 1.0 2 d . . .
F(1) F 0.33631(14) 0.03461(14) 0.09362(10) 0.0437(4) Uani 1.0 2 d . . .
F(2) F -0.02709(17) 0.21644(14) 0.14420(12) 0.0499(4) Uani 1.0 2 d . . .
F(3) F 0.2255(3) 0.22175(17) 0.14499(17) 0.0748(6) Uani 1.0 2 d . . .
F(4) F 0.08254(15) 0.03323(11) 0.09273(10) 0.0342(3) Uani 1.0 2 d . . .
F(5) F 0.18251(17) 0.20383(14) -0.00356(11) 0.0466(4) Uani 1.0 2 d . . .
F(6) F 0.12982(17) 0.04819(16) 0.23979(9) 0.0510(4) Uani 1.0 2 d . . .
O(1) O 0.26270(17) 0.51778(12) 0.56232(10) 0.0260(3) Uani 1.0 2 d . . .
O(2) O 0.11940(16) 0.68452(11) 0.38878(10) 0.0248(3) Uani 1.0 2 d . . .
O(3) O -0.1404(3) -0.08412(18) 0.35677(14) 0.0428(5) Uani 1.0 2 d . . .
O(4) O 0.5226(10) 0.7413(8) 0.1144(7) 0.062(3) Uani 0.2500 2 d . . .
N(1) N 0.30402(15) 0.48193(12) 0.39782(10) 0.0117(3) Uani 1.0 2 d . . .
N(2) N 0.48747(15) 0.24573(12) 0.45610(10) 0.0115(3) Uani 1.0 2 d . . .
N(3) N 0.31112(15) 0.49114(12) 0.20267(10) 0.0123(3) Uani 1.0 2 d . . .
N(4) N 0.53434(15) 0.20463(12) 0.23542(10) 0.0133(3) Uani 1.0 2 d . . .
N(5) N 0.62186(15) 0.41317(12) 0.26050(10) 0.0118(3) Uani 1.0 2 d . . .
N(6) N 0.20994(15) 0.28242(12) 0.36819(10) 0.0122(3) Uani 1.0 2 d . . .
C(1) C 0.32207(19) 0.45115(14) 0.49864(12) 0.0144(3) Uani 1.0 2 d . . .
C(2) C 0.20781(19) 0.59453(14) 0.35054(12) 0.0149(3) Uani 1.0 2 d . . .
C(3) C 0.43199(18) 0.31728(14) 0.52812(12) 0.0135(3) Uani 1.0 2 d . . .
C(4) C 0.47320(19) 0.27204(15) 0.62465(12) 0.0171(3) Uani 1.0 2 d . . .
C(5) C 0.57269(19) 0.14806(15) 0.65036(13) 0.0183(3) Uani 1.0 2 d . . .
C(6) C 0.62423(19) 0.07361(15) 0.57882(13) 0.0176(3) Uani 1.0 2 d . . .
C(7) C 0.58110(18) 0.12504(14) 0.48205(12) 0.0143(3) Uani 1.0 2 d . . .
C(8) C 0.22172(18) 0.59868(14) 0.23722(12) 0.0142(3) Uani 1.0 2 d . . .
C(9) C 0.1463(2) 0.70970(16) 0.17216(13) 0.0187(3) Uani 1.0 2 d . . .
C(10) C 0.1617(2) 0.71107(16) 0.06830(13) 0.0206(4) Uani 1.0 2 d . . .
C(11) C 0.2504(2) 0.60126(17) 0.03368(12) 0.0202(4) Uani 1.0 2 d . . .
C(12) C 0.32320(19) 0.49276(16) 0.10259(12) 0.0161(3) Uani 1.0 2 d . . .
C(13) C 0.60190(18) 0.12361(15) 0.19365(12) 0.0153(3) Uani 1.0 2 d . . .
C(14) C 0.6879(2) 0.01917(16) 0.14086(14) 0.0216(4) Uani 1.0 2 d . . .
C(15) C 0.73560(19) 0.45300(14) 0.22945(12) 0.0138(3) Uani 1.0 2 d . . .
C(16) C 0.8822(2) 0.50353(17) 0.18912(14) 0.0220(4) Uani 1.0 2 d . . .
C(17) C 0.09211(18) 0.24856(14) 0.39316(12) 0.0137(3) Uani 1.0 2 d . . .
C(18) C -0.05601(19) 0.20172(15) 0.42398(14) 0.0180(3) Uani 1.0 2 d . . .
H(1) H 0.4341 0.3249 0.6728 0.0205 Uiso 1.0 2 calc R . .
H(2) H 0.6045 0.1153 0.7157 0.0219 Uiso 1.0 2 calc R . .
H(3) H 0.6889 -0.0124 0.5956 0.0211 Uiso 1.0 2 calc R . .
H(4) H 0.6188 0.0735 0.4330 0.0171 Uiso 1.0 2 calc R . .
H(5) H 0.0851 0.7837 0.1981 0.0225 Uiso 1.0 2 calc R . .
H(6) H 0.1121 0.7863 0.0220 0.0247 Uiso 1.0 2 calc R . .
H(7) H 0.2615 0.5999 -0.0367 0.0242 Uiso 1.0 2 calc R . .
H(8) H 0.3834 0.4175 0.0783 0.0193 Uiso 1.0 2 calc R . .
H(9) H 0.7971 0.0311 0.0991 0.0259 Uiso 1.0 2 calc R . .
H(10) H 0.6239 0.0200 0.0943 0.0259 Uiso 1.0 2 calc R . .
H(11) H 0.7005 -0.0635 0.1939 0.0259 Uiso 1.0 2 calc R . .
H(12) H 0.8638 0.5818 0.1322 0.0263 Uiso 1.0 2 calc R . .
H(13) H 0.9772 0.4388 0.1619 0.0263 Uiso 1.0 2 calc R . .
H(14) H 0.9039 0.5239 0.2463 0.0263 Uiso 1.0 2 calc R . .
H(15) H -0.1516 0.2655 0.4521 0.0216 Uiso 1.0 2 calc R . .
H(16) H -0.0426 0.1203 0.4783 0.0216 Uiso 1.0 2 calc R . .
H(17) H -0.0732 0.1880 0.3622 0.0216 Uiso 1.0 2 calc R . .
H(18) H -0.0775 -0.0438 0.3229 0.0437 Uiso 1.0 2 calc R . .
H(19) H -0.0848 -0.1507 0.3683 0.0469 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru(1) N(1) 2.0197(16)
Ru(1) N(2) 2.0679(15)
Ru(1) N(3) 2.0647(14)
Ru(1) N(4) 2.0564(16)
Ru(1) N(5) 2.0212(16)
Ru(1) N(6) 2.0199(16)
P(1) F(1) 1.5902(13)
P(1) F(2) 1.6052(15)
P(1) F(3) 1.579(3)
P(1) F(4) 1.5994(18)
P(1) F(5) 1.5939(15)
P(1) F(6) 1.6094(14)
O(1) C(1) 1.226(3)
O(2) C(2) 1.225(2)
N(1) C(1) 1.368(3)
N(1) C(2) 1.3683(18)
N(2) C(3) 1.360(3)
N(2) C(7) 1.3455(18)
N(3) C(8) 1.361(2)
N(3) C(12) 1.346(3)
N(4) C(13) 1.142(3)
N(5) C(15) 1.139(3)
N(6) C(17) 1.140(3)
C(1) C(3) 1.514(2)
C(2) C(8) 1.516(3)
C(3) C(4) 1.382(3)
C(4) C(5) 1.391(2)
C(5) C(6) 1.382(3)
C(6) C(7) 1.391(3)
C(8) C(9) 1.387(2)
C(9) C(10) 1.392(3)
C(10) C(11) 1.381(3)
C(11) C(12) 1.391(3)
C(13) C(14) 1.462(3)
C(15) C(16) 1.462(3)
C(17) C(18) 1.460(3)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(1) Ru(1) N(2) 80.78(6)
N(1) Ru(1) N(3) 80.65(6)
N(1) Ru(1) N(4) 178.73(5)
N(1) Ru(1) N(5) 90.37(6)
N(1) Ru(1) N(6) 89.43(6)
N(2) Ru(1) N(3) 161.43(6)
N(2) Ru(1) N(4) 97.95(6)
N(2) Ru(1) N(5) 90.11(6)
N(2) Ru(1) N(6) 91.40(6)
N(3) Ru(1) N(4) 100.61(6)
N(3) Ru(1) N(5) 89.63(6)
N(3) Ru(1) N(6) 88.80(6)
N(4) Ru(1) N(5) 89.64(6)
N(4) Ru(1) N(6) 90.60(6)
N(5) Ru(1) N(6) 178.43(5)
F(1) P(1) F(2) 177.73(9)
F(1) P(1) F(3) 91.59(10)
F(1) P(1) F(4) 89.83(9)
F(1) P(1) F(5) 90.17(7)
F(1) P(1) F(6) 89.70(7)
F(2) P(1) F(3) 90.24(11)
F(2) P(1) F(4) 88.31(9)
F(2) P(1) F(5) 91.10(8)
F(2) P(1) F(6) 88.99(8)
F(3) P(1) F(4) 178.33(9)
F(3) P(1) F(5) 92.11(11)
F(3) P(1) F(6) 89.17(11)
F(4) P(1) F(5) 88.75(9)
F(4) P(1) F(6) 89.97(9)
F(5) P(1) F(6) 178.72(11)
Ru(1) N(1) C(1) 117.21(10)
Ru(1) N(1) C(2) 117.59(13)
C(1) N(1) C(2) 125.08(14)
Ru(1) N(2) C(3) 112.72(9)
Ru(1) N(2) C(7) 128.96(13)
C(3) N(2) C(7) 118.30(15)
Ru(1) N(3) C(8) 112.71(12)
Ru(1) N(3) C(12) 128.85(11)
C(8) N(3) C(12) 118.42(13)
Ru(1) N(4) C(13) 177.56(13)
Ru(1) N(5) C(15) 178.89(12)
Ru(1) N(6) C(17) 176.93(14)
O(1) C(1) N(1) 128.06(14)
O(1) C(1) C(3) 120.13(16)
N(1) C(1) C(3) 111.81(14)
O(2) C(2) N(1) 128.07(17)
O(2) C(2) C(8) 120.88(14)
N(1) C(2) C(8) 111.06(14)
N(2) C(3) C(1) 117.36(15)
N(2) C(3) C(4) 122.37(13)
C(1) C(3) C(4) 120.27(16)
C(3) C(4) C(5) 119.12(17)
C(4) C(5) C(6) 118.54(17)
C(5) C(6) C(7) 119.78(14)
N(2) C(7) C(6) 121.82(17)
N(3) C(8) C(2) 117.68(12)
N(3) C(8) C(9) 122.13(17)
C(2) C(8) C(9) 120.19(15)
C(8) C(9) C(10) 119.00(16)
C(9) C(10) C(11) 118.88(15)
C(10) C(11) C(12) 119.53(17)
N(3) C(12) C(11) 122.03(16)
N(4) C(13) C(14) 179.57(15)
N(5) C(15) C(16) 179.61(19)
N(6) C(17) C(18) 178.27(17)


_database_code_depnum_ccdc_archive 'CCDC 892552'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_RuCl2NCCH3bpca
#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum            'C16 H14 Cl2 N5 O2 Ru'
_chemical_formula_moiety         'C14 H11 Cl2 N4 O2 Ru, C2 H3 N'
_chemical_formula_weight         480.29

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.554(3)
_cell_length_b                   10.187(3)
_cell_length_c                   11.190(3)
_cell_angle_alpha                73.047(7)
_cell_angle_beta                 89.624(10)
_cell_angle_gamma                85.182(9)
_cell_volume                     929.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2795
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             478.00
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.966
#==============================================================================
# EXPERIMENTAL DATA
_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            5909
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
#==============================================================================
# REFINEMENT DATA
_reflns_number_total             3209
_reflns_number_gt                2873
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0519
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3209
_refine_ls_number_parameters     309
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0207P)²+0.8910P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.83397(2) 0.729252(19) 0.751639(17) 0.01385(7) Uani 1.0 2 d . . .
Cl1 Cl 0.75204(7) 0.50713(6) 0.83491(5) 0.01955(13) Uani 1.0 2 d . . .
Cl2 Cl 0.91208(6) 0.95301(6) 0.68357(5) 0.01811(13) Uani 1.0 2 d . . .
O1 O 0.9891(2) 0.66261(18) 0.42919(15) 0.0232(4) Uani 1.0 2 d . . .
O2 O 0.6556(2) 0.73879(18) 0.41334(16) 0.0236(4) Uani 1.0 2 d . . .
N1 N 0.8273(3) 0.71438(19) 0.58087(17) 0.0146(4) Uani 1.0 2 d . . .
N2 N 1.0608(3) 0.64500(19) 0.74667(18) 0.0148(4) Uani 1.0 2 d . . .
N3 N 0.6052(3) 0.80675(19) 0.70606(18) 0.0158(5) Uani 1.0 2 d . . .
N4 N 0.8476(3) 0.7442(2) 0.93371(18) 0.0183(5) Uani 1.0 2 d . . .
N5 N 0.2127(9) 0.9135(8) -0.0037(6) 0.0626(19) Uani 0.5000 2 d . . .
N6 N 0.3602(9) 0.9762(8) 0.0028(7) 0.065(2) Uani 0.5000 2 d . . .
C1 C 0.9660(3) 0.6681(3) 0.5344(3) 0.0161(5) Uani 1.0 2 d . . .
C2 C 0.6861(3) 0.7495(3) 0.5159(3) 0.0164(5) Uani 1.0 2 d . . .
C3 C 1.0939(3) 0.6249(3) 0.6340(2) 0.0144(5) Uani 1.0 2 d . . .
C4 C 1.2374(3) 0.5657(3) 0.6109(3) 0.0186(6) Uani 1.0 2 d . . .
C5 C 1.3513(3) 0.5268(3) 0.7047(3) 0.0208(6) Uani 1.0 2 d . . .
C6 C 1.3181(3) 0.5477(3) 0.8182(3) 0.0209(6) Uani 1.0 2 d . . .
C7 C 1.1716(3) 0.6067(3) 0.8368(3) 0.0180(5) Uani 1.0 2 d . . .
C8 C 0.5631(3) 0.8050(3) 0.5900(3) 0.0158(5) Uani 1.0 2 d . . .
C9 C 0.4147(3) 0.8544(3) 0.5397(3) 0.0191(6) Uani 1.0 2 d . . .
C10 C 0.3059(3) 0.9073(3) 0.6093(3) 0.0212(6) Uani 1.0 2 d . . .
C11 C 0.3487(3) 0.9085(3) 0.7273(3) 0.0223(6) Uani 1.0 2 d . . .
C12 C 0.4989(3) 0.8562(3) 0.7727(3) 0.0216(6) Uani 1.0 2 d . . .
C13 C 0.8676(3) 0.7541(3) 1.0306(3) 0.0198(6) Uani 1.0 2 d . . .
C14 C 0.8973(4) 0.7642(4) 1.1565(3) 0.0277(6) Uani 1.0 2 d . . .
C15 C 0.3489(6) 0.8042(4) 0.2143(4) 0.0534(11) Uani 1.0 2 d . . .
C16 C 0.2811(11) 0.8694(9) 0.0854(8) 0.036(2) Uani 0.5000 2 d . . .
C17 C 0.3510(11) 0.8958(10) 0.1002(10) 0.043(3) Uani 0.5000 2 d . . .
H1 H 1.2542 0.5526 0.5359 0.0170 Uiso 1.0 2 calc R . .
H2 H 1.4459 0.4872 0.6918 0.0287 Uiso 1.0 2 calc R . .
H3 H 1.3853 0.5271 0.8779 0.0099 Uiso 1.0 2 calc R . .
H4 H 1.1406 0.6234 0.9102 0.0156 Uiso 1.0 2 calc R . .
H5 H 0.3933 0.8513 0.4606 0.0174 Uiso 1.0 2 calc R . .
H6 H 0.2044 0.9422 0.5773 0.0226 Uiso 1.0 2 calc R . .
H7 H 0.2869 0.9380 0.7795 0.0151 Uiso 1.0 2 calc R . .
H8 H 0.5325 0.8535 0.8490 0.0237 Uiso 1.0 2 calc R . .
H9 H 0.9796 0.6997 1.1969 0.0594 Uiso 1.0 2 calc R . .
H10 H 0.8049 0.7579 1.2062 0.0635 Uiso 1.0 2 calc R . .
H11 H 0.9302 0.8577 1.1498 0.0340 Uiso 1.0 2 calc R . .
H12 H 0.4510 0.7990 0.2392 0.1285 Uiso 1.0 2 calc R . .
H13 H 0.3211 0.7085 0.2262 0.1295 Uiso 1.0 2 calc R . .
H14 H 0.2595 0.8341 0.2651 0.1654 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'
#==============================================================================
# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru1 Cl1 2.3469(9)
Ru1 Cl2 2.3365(9)
Ru1 N1 1.962(2)
Ru1 N2 2.062(2)
Ru1 N3 2.0572(19)
Ru1 N4 2.091(3)
O1 C1 1.209(4)
O2 C2 1.216(4)
N1 C1 1.393(3)
N1 C2 1.379(3)
N2 C3 1.359(4)
N2 C7 1.338(3)
N3 C8 1.355(4)
N3 C12 1.331(4)
N4 C13 1.133(4)
N5 N6 1.473(11)
N5 C16 1.114(11)
N5 C17 1.626(12)
N6 C16 1.423(11)
N6 C17 1.164(11)
C1 C3 1.511(4)
C2 C8 1.509(4)
C3 C4 1.378(4)
C4 C5 1.383(4)
C5 C6 1.372(5)
C6 C7 1.385(4)
C8 C9 1.386(4)
C9 C10 1.384(4)
C10 C11 1.377(5)
C11 C12 1.388(4)
C13 C14 1.467(5)
C15 C16 1.499(10)
C15 C17 1.345(10)
C16 C17 0.716(15)


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl1 Ru1 Cl2 175.64(3)
Cl1 Ru1 N1 91.87(6)
Cl1 Ru1 N2 89.67(6)
Cl1 Ru1 N3 90.27(6)
Cl1 Ru1 N4 88.48(6)
Cl2 Ru1 N1 92.40(6)
Cl2 Ru1 N2 91.79(6)
Cl2 Ru1 N3 89.49(6)
Cl2 Ru1 N4 87.28(6)
N1 Ru1 N2 82.02(8)
N1 Ru1 N3 81.52(8)
N1 Ru1 N4 178.47(8)
N2 Ru1 N3 163.53(9)
N2 Ru1 N4 96.49(8)
N3 Ru1 N4 99.97(8)
Ru1 N1 C1 117.36(16)
Ru1 N1 C2 117.89(16)
C1 N1 C2 124.8(2)
Ru1 N2 C3 111.90(15)
Ru1 N2 C7 129.44(18)
C3 N2 C7 118.6(2)
Ru1 N3 C8 112.19(16)
Ru1 N3 C12 129.57(18)
C8 N3 C12 118.2(2)
Ru1 N4 C13 174.3(2)
N6 N5 C16 65.0(7)
N6 N5 C17 43.8(5)
C16 N5 C17 21.4(6)
N5 N6 C16 45.2(5)
N5 N6 C17 75.2(7)
C16 N6 C17 30.0(7)
O1 C1 N1 127.3(2)
O1 C1 C3 121.6(3)
N1 C1 C3 111.1(2)
O2 C2 N1 127.8(3)
O2 C2 C8 121.2(2)
N1 C2 C8 111.0(3)
N2 C3 C1 117.4(2)
N2 C3 C4 121.8(3)
C1 C3 C4 120.7(3)
C3 C4 C5 119.1(3)
C4 C5 C6 119.1(3)
C5 C6 C7 119.5(3)
N2 C7 C6 121.8(3)
N3 C8 C2 117.2(2)
N3 C8 C9 121.8(3)
C2 C8 C9 120.9(3)
C8 C9 C10 119.4(3)
C9 C10 C11 118.7(3)
C10 C11 C12 119.1(3)
N3 C12 C11 122.8(3)
N4 C13 C14 178.5(3)
C16 C15 C17 28.5(6)
N5 C16 N6 69.8(7)
N5 C16 C15 171.0(9)
N5 C16 C17 124.1(12)
N6 C16 C15 118.2(8)
N6 C16 C17 54.5(10)
C15 C16 C17 63.7(10)
N5 C17 N6 61.1(7)
N5 C17 C15 122.2(8)
N5 C17 C16 34.6(8)
N6 C17 C15 176.7(10)
N6 C17 C16 95.5(12)
C15 C17 C16 87.8(11)


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
Cl1 Ru1 N1 C1 -93.42(12)
Cl1 Ru1 N1 C2 86.17(12)
Cl1 Ru1 N2 C3 93.39(11)
Cl1 Ru1 N2 C7 -84.83(15)
Cl1 Ru1 N3 C8 -89.74(11)
Cl1 Ru1 N3 C12 90.47(15)
Cl2 Ru1 N1 C1 87.46(12)
Cl2 Ru1 N1 C2 -92.95(12)
Cl2 Ru1 N2 C3 -90.71(11)
Cl2 Ru1 N2 C7 91.06(15)
Cl2 Ru1 N3 C8 94.61(11)
Cl2 Ru1 N3 C12 -85.18(15)
N1 Ru1 N2 C3 1.46(12)
N1 Ru1 N2 C7 -176.77(17)
N2 Ru1 N1 C1 -4.02(12)
N2 Ru1 N1 C2 175.58(14)
N1 Ru1 N3 C8 2.10(12)
N1 Ru1 N3 C12 -177.68(17)
N3 Ru1 N1 C1 176.58(14)
N3 Ru1 N1 C2 -3.82(12)
N4 Ru1 N2 C3 -178.17(12)
N4 Ru1 N2 C7 3.60(17)
N4 Ru1 N3 C8 -178.25(11)
N4 Ru1 N3 C12 1.97(17)
Ru1 N1 C1 O1 -173.49(17)
Ru1 N1 C1 C3 5.4(3)
Ru1 N1 C2 O2 -174.76(16)
Ru1 N1 C2 C8 4.5(3)
C1 N1 C2 O2 4.8(4)
C1 N1 C2 C8 -175.91(18)
C2 N1 C1 O1 6.9(4)
C2 N1 C1 C3 -174.12(18)
Ru1 N2 C3 C1 1.1(3)
Ru1 N2 C3 C4 -178.00(14)
Ru1 N2 C7 C6 178.18(13)
C3 N2 C7 C6 0.1(4)
C7 N2 C3 C1 179.52(18)
C7 N2 C3 C4 0.4(3)
Ru1 N3 C8 C2 -0.3(3)
Ru1 N3 C8 C9 -179.03(14)
Ru1 N3 C12 C11 178.35(14)
C8 N3 C12 C11 -1.4(4)
C12 N3 C8 C2 179.52(18)
C12 N3 C8 C9 0.8(3)
N6 N5 C16 N6 0.0(4)
N6 N5 C16 C17 5.1(12)
C16 N5 N6 C16 0.0(6)
C16 N5 N6 C17 -2.7(6)
N6 N5 C17 N6 0.0(5)
N6 N5 C17 C15 -179.4(13)
N6 N5 C17 C16 -173.3(16)
C17 N5 N6 C16 2.7(7)
C17 N5 N6 C17 0.0(6)
C16 N5 C17 N6 173(2)
C16 N5 C17 C15 -6.1(15)
C16 N5 C17 C16 0.0(14)
C17 N5 C16 N6 -5.1(15)
C17 N5 C16 C17 0.0(11)
N5 N6 C16 N5 0.0(5)
N5 N6 C16 C15 -175.5(11)
N5 N6 C16 C17 -174.8(12)
N5 N6 C17 N5 0.0(3)
N5 N6 C17 C16 3.8(9)
C16 N6 C17 N5 -3.8(11)
C16 N6 C17 C16 0.0(8)
C17 N6 C16 N5 174.8(15)
C17 N6 C16 C15 -0.7(12)
C17 N6 C16 C17 0.0(11)
O1 C1 C3 N2 174.8(2)
O1 C1 C3 C4 -6.1(4)
N1 C1 C3 N2 -4.2(3)
N1 C1 C3 C4 174.92(18)
O2 C2 C8 N3 176.71(19)
O2 C2 C8 C9 -4.5(4)
N1 C2 C8 N3 -2.6(3)
N1 C2 C8 C9 176.12(17)
N2 C3 C4 C5 -0.6(4)
C1 C3 C4 C5 -179.62(18)
C3 C4 C5 C6 0.2(4)
C4 C5 C6 C7 0.3(4)
C5 C6 C7 N2 -0.4(4)
N3 C8 C9 C10 0.1(4)
C2 C8 C9 C10 -178.62(18)
C8 C9 C10 C11 -0.3(4)
C9 C10 C11 C12 -0.3(4)
C10 C11 C12 N3 1.2(4)
C16 C15 C17 N5 3.5(8)
C16 C15 C17 C16 0.0(8)
C17 C15 C16 N6 0.6(10)
C17 C15 C16 C17 0.0(10)
N5 C16 C17 N5 0.0(5)
N5 C16 C17 N6 -5.9(18)
N5 C16 C17 C15 174.8(13)
N6 C16 C17 N5 5.9(17)
N6 C16 C17 N6 0.0(4)
N6 C16 C17 C15 -179.3(11)
C15 C16 C17 N5 -174.8(12)
C15 C16 C17 N6 179.3(11)
C15 C16 C17 C15 0.0(2)
#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1008877'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_RuCl3Hbpca
#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum            'C12 H18 Cl3 N3 O6.50 Ru'
_chemical_formula_moiety         'C12 H9 N3 O2 Ru, 2(H2 O), 5(H1 O0.5)'
_chemical_formula_weight         515.72
#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.139(4)
_cell_length_b                   8.711(4)
_cell_length_c                   21.250(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.7949(15)
_cell_angle_gamma                90.0000
_cell_volume                     1863.6(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5055
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032.00
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.962
#==============================================================================
# EXPERIMENTAL DATA
_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            14104
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
This complex crystallized with water molecules near the bpcaH ligand 
coordinated to the Ru centre. There is a disordered molecule of water, 
hydrogen bonded to the bpcaH ligand and between water molecules.
Water molecules were found at seven positions, two positions with 
a 100% occupancy and five positions with a 50% occupancy. 
All hydrogen atoms of water molecules were not found.
;

_reflns_number_total             4265
_reflns_number_gt                3845
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0794
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4255
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0242P)²+4.7157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ru(1) Ru 0.23298(2) 0.22317(3) 0.390204(11) 0.01527(8) Uani 1.0 4 d . . .
Cl(1) Cl 0.23661(8) 0.23130(9) 0.27790(3) 0.02504(17) Uani 1.0 4 d . . .
Cl(2) Cl 0.44788(7) 0.11337(8) 0.40146(3) 0.02004(15) Uani 1.0 4 d . . .
Cl(3) Cl 0.01991(7) 0.33432(9) 0.38096(4) 0.02353(16) Uani 1.0 4 d . . .
O(1) O 0.2205(3) 0.0434(3) 0.56517(10) 0.0276(6) Uani 1.0 4 d . . .
O(2) O 0.2798(3) 0.3661(3) 0.57345(10) 0.0256(5) Uani 1.0 4 d . . .
O(3) O 0.4987(3) 0.0224(4) 0.73408(14) 0.0486(8) Uani 1.0 4 d . . .
O(4) O 0.3010(4) 0.1885(7) 0.68273(14) 0.0942(18) Uani 1.0 4 d . . .
O(5) O 0.2182(6) -0.1433(6) 0.6673(3) 0.0334(12) Uani 0.5000 4 d . . .
O(6) O 0.2157(8) -0.0909(9) 0.7827(3) 0.0562(17) Uani 0.5000 4 d . . .
O(7) O 0.4241(7) -0.3475(7) 0.7022(3) 0.0514(16) Uani 0.5000 4 d . . .
O(8) O 0.2961(7) -0.2519(9) 0.6644(3) 0.0577(19) Uani 0.5000 4 d . . .
O(9) O 0.3577(6) 0.4799(9) 0.7264(4) 0.064(3) Uani 0.5000 4 d . . .
N(1) N 0.2364(3) 0.2161(3) 0.48332(11) 0.0163(5) Uani 1.0 4 d . . .
N(2) N 0.1519(3) 0.0078(3) 0.39762(12) 0.0182(5) Uani 1.0 4 d . . .
N(3) N 0.3092(3) 0.4387(3) 0.41069(12) 0.0176(5) Uani 1.0 4 d . . .
C(1) C 0.2060(3) 0.0770(4) 0.50888(14) 0.0195(6) Uani 1.0 4 d . . .
C(2) C 0.2771(3) 0.3472(4) 0.51636(14) 0.0184(6) Uani 1.0 4 d . . .
C(3) C 0.1500(3) -0.0349(4) 0.45898(15) 0.0193(6) Uani 1.0 4 d . . .
C(4) C 0.0959(3) -0.1732(4) 0.47505(17) 0.0243(7) Uani 1.0 4 d . . .
C(5) C 0.0445(3) -0.2718(4) 0.42699(19) 0.0286(8) Uani 1.0 4 d . . .
C(6) C 0.0481(4) -0.2291(4) 0.36478(18) 0.0284(8) Uani 1.0 4 d . . .
C(7) C 0.1033(3) -0.0884(4) 0.35150(16) 0.0235(7) Uani 1.0 4 d . . .
C(8) C 0.3173(3) 0.4716(4) 0.47360(14) 0.0183(6) Uani 1.0 4 d . . .
C(9) C 0.3635(3) 0.6112(4) 0.49778(16) 0.0220(7) Uani 1.0 4 d . . .
C(10) C 0.4013(3) 0.7216(4) 0.45650(17) 0.0243(7) Uani 1.0 4 d . . .
C(11) C 0.3920(3) 0.6897(4) 0.39233(17) 0.0253(7) Uani 1.0 4 d . . .
C(12) C 0.3452(3) 0.5462(4) 0.37103(15) 0.0219(7) Uani 1.0 4 d . . .
H(1) H 0.0940 -0.2002 0.5182 0.0292 Uiso 1.0 4 calc R . .
H(2) H 0.0073 -0.3676 0.4369 0.0343 Uiso 1.0 4 calc R . .
H(3) H 0.0132 -0.2952 0.3313 0.0340 Uiso 1.0 4 calc R . .
H(4) H 0.1065 -0.0598 0.3086 0.0282 Uiso 1.0 4 calc R . .
H(5) H 0.3692 0.6313 0.5420 0.0264 Uiso 1.0 4 calc R . .
H(6) H 0.4333 0.8185 0.4721 0.0292 Uiso 1.0 4 calc R . .
H(7) H 0.4170 0.7643 0.3633 0.0304 Uiso 1.0 4 calc R . .
H(8) H 0.3386 0.5239 0.3270 0.0262 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'
#==============================================================================
# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru(1) Cl(1) 2.3921(12)
Ru(1) Cl(2) 2.3656(11)
Ru(1) Cl(3) 2.3543(11)
Ru(1) N(1) 1.976(3)
Ru(1) N(2) 2.061(3)
Ru(1) N(3) 2.058(3)
O(1) C(1) 1.223(4)
O(2) C(2) 1.221(4)
O(5) O(8) 1.238(9)
O(7) O(8) 1.666(9)
N(1) C(1) 1.377(4)
N(1) C(2) 1.378(4)
N(2) C(3) 1.358(5)
N(2) C(7) 1.339(4)
N(3) C(8) 1.360(4)
N(3) C(12) 1.338(5)
C(1) C(3) 1.502(5)
C(2) C(8) 1.501(5)
C(3) C(4) 1.383(5)
C(4) C(5) 1.388(5)
C(5) C(6) 1.378(6)
C(6) C(7) 1.390(5)
C(8) C(9) 1.380(5)
C(9) C(10) 1.386(5)
C(10) C(11) 1.384(5)
C(11) C(12) 1.394(5)
C(4) H(1) 0.950
C(5) H(2) 0.950
C(6) H(3) 0.950
C(7) H(4) 0.950
C(9) H(5) 0.950
C(10) H(6) 0.950
C(11) H(7) 0.950
C(12) H(8) 0.950

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(1) Ru(1) Cl(2) 89.43(3)
Cl(1) Ru(1) Cl(3) 91.54(3)
Cl(1) Ru(1) N(1) 178.13(8)
Cl(1) Ru(1) N(2) 99.01(8)
Cl(1) Ru(1) N(3) 97.72(8)
Cl(2) Ru(1) Cl(3) 178.92(3)
Cl(2) Ru(1) N(1) 88.83(8)
Cl(2) Ru(1) N(2) 89.72(8)
Cl(2) Ru(1) N(3) 91.67(8)
Cl(3) Ru(1) N(1) 90.20(8)
Cl(3) Ru(1) N(2) 90.60(8)
Cl(3) Ru(1) N(3) 87.73(8)
N(1) Ru(1) N(2) 81.66(10)
N(1) Ru(1) N(3) 81.66(11)
N(2) Ru(1) N(3) 163.23(11)
O(5) O(8) O(7) 145.4(6)
Ru(1) N(1) C(1) 116.36(19)
Ru(1) N(1) C(2) 116.9(2)
C(1) N(1) C(2) 126.5(3)
Ru(1) N(2) C(3) 111.96(19)
Ru(1) N(2) C(7) 129.0(3)
C(3) N(2) C(7) 119.0(3)
Ru(1) N(3) C(8) 112.2(2)
Ru(1) N(3) C(12) 128.9(2)
C(8) N(3) C(12) 118.8(3)
O(1) C(1) N(1) 126.1(3)
O(1) C(1) C(3) 121.8(3)
N(1) C(1) C(3) 112.1(3)
O(2) C(2) N(1) 126.0(3)
O(2) C(2) C(8) 121.9(3)
N(1) C(2) C(8) 112.1(3)
N(2) C(3) C(1) 116.9(3)
N(2) C(3) C(4) 121.8(3)
C(1) C(3) C(4) 121.3(3)
C(3) C(4) C(5) 118.9(4)
C(4) C(5) C(6) 119.3(4)
C(5) C(6) C(7) 119.3(4)
N(2) C(7) C(6) 121.7(4)
N(3) C(8) C(2) 117.0(3)
N(3) C(8) C(9) 122.0(3)
C(2) C(8) C(9) 121.0(3)
C(8) C(9) C(10) 118.9(3)
C(9) C(10) C(11) 119.5(3)
C(10) C(11) C(12) 118.8(3)
N(3) C(12) C(11) 122.0(3)
C(3) C(4) H(1) 120.569
C(5) C(4) H(1) 120.563
C(4) C(5) H(2) 120.379
C(6) C(5) H(2) 120.368
C(5) C(6) H(3) 120.347
C(7) C(6) H(3) 120.344
N(2) C(7) H(4) 119.133
C(6) C(7) H(4) 119.135
C(8) C(9) H(5) 120.567
C(10) C(9) H(5) 120.567
C(9) C(10) H(6) 120.247
C(11) C(10) H(6) 120.240
C(10) C(11) H(7) 120.626
C(12) C(11) H(7) 120.623
N(3) C(12) H(8) 118.985
C(11) C(12) H(8) 118.989

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
Cl1 Ru1 N2 C3 173.90(14)
Cl1 Ru1 N2 C7 -6.5(2)
Cl1 Ru1 N3 C8 178.68(13)
Cl1 Ru1 N3 C12 1.2(2)
Cl2 Ru1 N1 C1 -81.00(15)
Cl2 Ru1 N1 C2 94.90(16)
Cl2 Ru1 N2 C3 84.52(15)
Cl2 Ru1 N2 C7 -95.9(2)
Cl2 Ru1 N3 C8 -91.67(14)
Cl2 Ru1 N3 C12 90.86(19)
Cl3 Ru1 N1 C1 99.47(15)
Cl3 Ru1 N1 C2 -84.64(16)
Cl3 Ru1 N2 C3 -94.44(15)
Cl3 Ru1 N2 C7 85.2(2)
Cl3 Ru1 N3 C8 87.43(14)
Cl3 Ru1 N3 C12 -90.04(19)
N1 Ru1 N2 C3 -4.33(16)
N1 Ru1 N2 C7 175.3(3)
N2 Ru1 N1 C1 8.89(16)
N2 Ru1 N1 C2 -175.22(18)
N1 Ru1 N3 C8 -3.10(15)
N1 Ru1 N3 C12 179.4(2)
N3 Ru1 N1 C1 -172.86(18)
N3 Ru1 N1 C2 3.04(16)
Ru1 N1 C1 O1 169.1(2)
Ru1 N1 C1 C3 -11.2(3)
Ru1 N1 C2 O2 176.6(2)
Ru1 N1 C2 C8 -2.4(3)
C1 N1 C2 O2 -8.0(5)
C1 N1 C2 C8 173.1(3)
C2 N1 C1 O1 -6.4(5)
C2 N1 C1 C3 173.3(3)
Ru1 N2 C3 C1 -0.4(3)
Ru1 N2 C3 C4 177.85(18)
Ru1 N2 C7 C6 -178.06(17)
C3 N2 C7 C6 1.5(5)
C7 N2 C3 C1 179.9(3)
C7 N2 C3 C4 -1.8(4)
Ru1 N3 C8 C2 2.8(3)
Ru1 N3 C8 C9 -178.84(18)
Ru1 N3 C12 C11 178.05(17)
C8 N3 C12 C11 0.7(4)
C12 N3 C8 C2 -179.5(3)
C12 N3 C8 C9 -1.1(4)
O1 C1 C3 N2 -172.8(3)
O1 C1 C3 C4 8.9(5)
N1 C1 C3 N2 7.5(4)
N1 C1 C3 C4 -170.8(3)
O2 C2 C8 N3 -179.4(3)
O2 C2 C8 C9 2.2(5)
N1 C2 C8 N3 -0.4(4)
N1 C2 C8 C9 -178.8(3)
N2 C3 C4 C5 1.2(5)
C1 C3 C4 C5 179.4(3)
C3 C4 C5 C6 -0.3(5)
C4 C5 C6 C7 0.1(5)
C5 C6 C7 N2 -0.7(5)
N3 C8 C9 C10 0.7(5)
C2 C8 C9 C10 179.1(3)
C8 C9 C10 C11 0.0(5)
C9 C10 C11 C12 -0.3(5)
C10 C11 C12 N3 -0.0(5)
#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1008878'
