# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1524973'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2015/1
_shelx_SHELXL_version_number     2015/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         2[RuCl2{P(CH2)6N3}2(C10H8N2)].C7H8
_chemical_formula_sum            'C51 H72 Cl4 N16 P4 Ru2'
_chemical_formula_weight         1377.06

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x+, y+, z+'
'-x+1/2, y+1/2, -z+1/2'
'-x+, -y+, -z+'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.908(3)
_cell_length_b                   17.662(4)
_cell_length_c                   13.355(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.96(3)
_cell_angle_gamma                90
_cell_volume                     2861.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1862
_cell_measurement_theta_min      2.8202
_cell_measurement_theta_max      28.8453

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.618
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    0.879
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_reflns_number            9238
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.820
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             4822
_reflns_number_gt                3252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
XP - INTERACTIVE MOLECULAR GRAPHICS, v. 5.1; 
Bruker Analytical X-ray System, 1998
;
_computing_publication_material  
'SHELXL-2015/1 (Sheldrick, 2015); PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4822
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.005

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 0.30832(4) 0.30874(3) 0.70881(4) 0.022(2) Uani 1 1 d . . . . .
CL1 Cl 0.44533(12) 0.21346(10) 0.71533(14) 0.034(2) Uani 1 1 d . . . . .
CL2 Cl 0.16283(12) 0.21911(10) 0.61522(12) 0.029(2) Uani 1 1 d . . . . .
P11 P 0.29316(12) 0.26989(10) 0.86805(13) 0.023(2) Uani 1 1 d . . . . .
N11 N 0.1607(4) 0.2235(4) 0.9808(4) 0.037(3) Uani 1 1 d . . . . .
N12 N 0.3019(4) 0.3172(3) 1.0700(4) 0.029(2) Uani 1 1 d . . . . .
N13 N 0.3547(5) 0.1851(4) 1.0534(4) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.1590(5) 0.2388(5) 0.8714(5) 0.040(3) Uani 1 1 d . . . . .
H112 H 0.1034 0.2784 0.8388 0.047 Uiso 1 1 calc R U . . .
H111 H 0.1365 0.1922 0.8281 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3191(5) 0.3427(4) 0.9719(5) 0.033(3) Uani 1 1 d . . . . .
H122 H 0.3960 0.3606 0.9903 0.039 Uiso 1 1 calc R U . . .
H121 H 0.2700 0.3863 0.9425 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3789(5) 0.1965(4) 0.9538(5) 0.035(3) Uani 1 1 d . . . . .
H132 H 0.3672 0.1481 0.9139 0.042 Uiso 1 1 calc R U . . .
H131 H 0.4575 0.2106 0.9721 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1891(5) 0.2914(4) 1.0464(5) 0.037(3) Uani 1 1 d . . . . .
H142 H 0.1385 0.3326 1.0095 0.045 Uiso 1 1 calc R U . . .
H141 H 0.1768 0.2814 1.1144 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3742(5) 0.2543(4) 1.1175(5) 0.030(3) Uani 1 1 d . . . . .
H152 H 0.3664 0.2423 1.1869 0.036 Uiso 1 1 calc R U . . .
H151 H 0.4513 0.2706 1.1317 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2387(6) 0.1655(5) 1.0292(5) 0.046(3) Uani 1 1 d . . . . .
H162 H 0.2219 0.1209 0.9813 0.056 Uiso 1 1 calc R U . . .
H161 H 0.2280 0.1501 1.0963 0.056 Uiso 1 1 calc R U . . .
P21 P 0.31666(12) 0.34684(10) 0.54546(13) 0.023(2) Uani 1 1 d . . . . .
N21 N 0.2342(4) 0.4409(3) 0.3697(4) 0.031(2) Uani 1 1 d . . . . .
N22 N 0.4337(4) 0.4157(3) 0.4314(4) 0.028(2) Uani 1 1 d . . . . .
N23 N 0.3023(4) 0.3163(3) 0.3395(4) 0.028(2) Uani 1 1 d . . . . .
C21 C 0.2179(5) 0.4184(4) 0.4713(5) 0.033(3) Uani 1 1 d . . . . .
H212 H 0.1422 0.3983 0.4547 0.040 Uiso 1 1 calc R U . . .
H211 H 0.2250 0.4638 0.5166 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4424(5) 0.3922(4) 0.5399(5) 0.030(3) Uani 1 1 d . . . . .
H222 H 0.4587 0.4372 0.5869 0.036 Uiso 1 1 calc R U . . .
H221 H 0.5048 0.3565 0.5676 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2947(5) 0.2796(4) 0.4357(5) 0.034(3) Uani 1 1 d . . . . .
H232 H 0.3505 0.2388 0.4584 0.040 Uiso 1 1 calc R U . . .
H231 H 0.2210 0.2561 0.4187 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3453(5) 0.4702(4) 0.3906(5) 0.030(3) Uani 1 1 d . . . . .
H242 H 0.3495 0.4916 0.3236 0.036 Uiso 1 1 calc R U . . .
H241 H 0.3579 0.5122 0.4425 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4101(5) 0.3498(4) 0.3601(5) 0.033(3) Uani 1 1 d . . . . .
H252 H 0.4168 0.3652 0.2913 0.040 Uiso 1 1 calc R U . . .
H251 H 0.4668 0.3106 0.3916 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2189(5) 0.3750(4) 0.3001(5) 0.035(3) Uani 1 1 d . . . . .
H261 H 0.1456 0.3527 0.2900 0.042 Uiso 1 1 calc R U . . .
H262 H 0.2189 0.3921 0.2295 0.042 Uiso 1 1 calc R U . . .
N31 N 0.2078(4) 0.3982(3) 0.7055(4) 0.026(2) Uani 1 1 d . . . . .
N32 N 0.4212(4) 0.3890(3) 0.7827(4) 0.025(2) Uani 1 1 d . . . . .
C31 C 0.0988(5) 0.3992(4) 0.6657(5) 0.030(3) Uani 1 1 d . . . . .
H31 H 0.0621 0.3529 0.6392 0.036 Uiso 1 1 calc R U . . .
C32 C 0.0359(6) 0.4616(4) 0.6600(5) 0.039(3) Uani 1 1 d . . . . .
H32 H -0.0420 0.4590 0.6285 0.047 Uiso 1 1 calc R U . . .
C33 C 0.0869(6) 0.5288(5) 0.7008(6) 0.043(3) Uani 1 1 d . . . . .
H33 H 0.0443 0.5731 0.6984 0.051 Uiso 1 1 calc R U . . .
C34 C 0.2006(6) 0.5315(4) 0.7452(5) 0.037(3) Uani 1 1 d . . . . .
H34 H 0.2376 0.5771 0.7745 0.044 Uiso 1 1 calc R U . . .
C35 C 0.2601(5) 0.4644(4) 0.7458(5) 0.031(3) Uani 1 1 d . . . . .
C36 C 0.3809(5) 0.4592(4) 0.7876(5) 0.032(3) Uani 1 1 d . . . . .
C37 C 0.4518(6) 0.5197(5) 0.8277(5) 0.042(3) Uani 1 1 d . . . . .
H37 H 0.4226 0.5690 0.8288 0.050 Uiso 1 1 calc R U . . .
C38 C 0.5621(6) 0.5088(5) 0.8652(5) 0.044(3) Uani 1 1 d . . . . .
H38 H 0.6106 0.5506 0.8894 0.053 Uiso 1 1 calc R U . . .
C39 C 0.6034(6) 0.4372(5) 0.8682(5) 0.041(3) Uani 1 1 d . . . . .
H39 H 0.6803 0.4278 0.8984 0.050 Uiso 1 1 calc R U . . .
C40 C 0.5294(5) 0.3786(5) 0.8257(5) 0.037(3) Uani 1 1 d . . . . .
H40 H 0.5576 0.3287 0.8275 0.044 Uiso 1 1 calc R U . . .
C1S C 0.0499(12) 0.5394(11) 0.0733(13) 0.035(2) Uiso 0.5 1 d . . P A -1
C2S C 0.0087(11) 0.4717(9) 0.0938(13) 0.027(3) Uiso 0.5 1 d . . P A -1
H2S H 0.0268 0.4574 0.1664 0.032 Uiso 0.5 1 calc R U P A -1
C3S C -0.0564(13) 0.4228(11) 0.0184(14) 0.051(3) Uiso 0.5 1 d . . P A -1
H3S H -0.0838 0.3795 0.0434 0.062 Uiso 0.5 1 calc R U P A -1
C4S C -0.0852(17) 0.4311(14) -0.0897(18) 0.071(3) Uiso 0.5 1 d . . P A -1
H4S H -0.1226 0.3942 -0.1410 0.086 Uiso 0.5 1 calc R U P A -1
C5S C -0.0500(16) 0.5052(14) -0.1145(18) 0.072(3) Uiso 0.5 1 d . . P A -1
H5S H -0.0726 0.5203 -0.1871 0.087 Uiso 0.5 1 calc R U P A -1
C6S C 0.0153(15) 0.5553(14) -0.0371(18) 0.070(3) Uiso 0.5 1 d . . P A -1
H6S H 0.0372 0.6018 -0.0596 0.083 Uiso 0.5 1 calc R U P A -1
C7S C 0.1095(17) 0.5948(14) 0.1579(18) 0.108(3) Uiso 0.5 1 d . . P A -1
H7S3 H 0.1748 0.6136 0.1441 0.161 Uiso 0.5 1 calc R U P A -1
H7S2 H 0.1323 0.5698 0.2276 0.161 Uiso 0.5 1 calc R U P A -1
H7S1 H 0.0606 0.6373 0.1576 0.161 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N32 2.031(5) . ?
RU1 N31 2.035(5) . ?
RU1 P11 2.3056(18) . ?
RU1 P21 2.3202(18) . ?
RU1 CL1 2.4211(18) . ?
RU1 CL2 2.4480(17) . ?
P11 C13 1.831(7) . ?
P11 C11 1.832(6) . ?
P11 C12 1.836(7) . ?
N11 C16 1.427(9) . ?
N11 C14 1.456(9) . ?
N11 C11 1.479(7) . ?
N12 C15 1.451(8) . ?
N12 C14 1.453(8) . ?
N12 C12 1.473(7) . ?
N13 C16 1.461(8) . ?
N13 C15 1.464(8) . ?
N13 C13 1.481(8) . ?
C11 H112 0.9900 . ?
C11 H111 0.9900 . ?
C12 H122 0.9900 . ?
C12 H121 0.9900 . ?
C13 H132 0.9900 . ?
C13 H131 0.9900 . ?
C14 H142 0.9900 . ?
C14 H141 0.9900 . ?
C15 H152 0.9900 . ?
C15 H151 0.9900 . ?
C16 H162 0.9900 . ?
C16 H161 0.9900 . ?
P21 C21 1.828(7) . ?
P21 C23 1.832(7) . ?
P21 C22 1.834(6) . ?
N21 C24 1.459(7) . ?
N21 C26 1.460(8) . ?
N21 C21 1.497(7) . ?
N22 C24 1.449(8) . ?
N22 C25 1.469(8) . ?
N22 C22 1.474(7) . ?
N23 C25 1.449(7) . ?
N23 C26 1.457(8) . ?
N23 C23 1.473(8) . ?
C21 H212 0.9900 . ?
C21 H211 0.9900 . ?
C22 H222 0.9900 . ?
C22 H221 0.9900 . ?
C23 H232 0.9900 . ?
C23 H231 0.9900 . ?
C24 H242 0.9900 . ?
C24 H241 0.9900 . ?
C25 H252 0.9900 . ?
C25 H251 0.9900 . ?
C26 H261 0.9900 . ?
C26 H262 0.9900 . ?
N31 C31 1.323(7) . ?
N31 C35 1.366(8) . ?
N32 C40 1.329(7) . ?
N32 C36 1.355(8) . ?
C31 C32 1.356(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.410(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.469(9) . ?
C36 C37 1.390(9) . ?
C37 C38 1.352(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.367(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C1S C2S 1.37(2) . ?
C1S C6S 1.42(2) . ?
C1S C7S 1.49(2) . ?
C2S C3S 1.37(2) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.37(2) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.46(3) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.40(3) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S H7S3 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S1 0.9800 . ?

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
N32 RU1 N31 79.4(2) . . ?
N32 RU1 P11 91.85(15) . . ?
N31 RU1 P11 89.82(15) . . ?
N32 RU1 P21 89.91(15) . . ?
N31 RU1 P21 89.33(15) . . ?
P11 RU1 P21 177.86(6) . . ?
N32 RU1 CL1 94.21(16) . . ?
N31 RU1 CL1 173.09(16) . . ?
P11 RU1 CL1 92.92(7) . . ?
P21 RU1 CL1 88.15(6) . . ?
N32 RU1 CL2 176.00(16) . . ?
N31 RU1 CL2 96.81(15) . . ?
P11 RU1 CL2 89.23(6) . . ?
P21 RU1 CL2 88.93(6) . . ?
CL1 RU1 CL2 89.57(6) . . ?
C13 P11 C11 98.5(3) . . ?
C13 P11 C12 96.2(3) . . ?
C11 P11 C12 97.0(3) . . ?
C13 P11 RU1 124.3(2) . . ?
C11 P11 RU1 119.4(2) . . ?
C12 P11 RU1 115.9(2) . . ?
C16 N11 C14 109.0(5) . . ?
C16 N11 C11 110.4(6) . . ?
C14 N11 C11 111.1(6) . . ?
C15 N12 C14 107.6(5) . . ?
C15 N12 C12 110.6(5) . . ?
C14 N12 C12 110.3(5) . . ?
C16 N13 C15 106.6(5) . . ?
C16 N13 C13 110.4(5) . . ?
C15 N13 C13 111.4(6) . . ?
N11 C11 P11 112.5(4) . . ?
N11 C11 H112 109.1 . . ?
P11 C11 H112 109.1 . . ?
N11 C11 H111 109.1 . . ?
P11 C11 H111 109.1 . . ?
H112 C11 H111 107.8 . . ?
N12 C12 P11 114.5(5) . . ?
N12 C12 H122 108.6 . . ?
P11 C12 H122 108.6 . . ?
N12 C12 H121 108.6 . . ?
P11 C12 H121 108.6 . . ?
H122 C12 H121 107.6 . . ?
N13 C13 P11 112.9(4) . . ?
N13 C13 H132 109.0 . . ?
P11 C13 H132 109.0 . . ?
N13 C13 H131 109.0 . . ?
P11 C13 H131 109.0 . . ?
H132 C13 H131 107.8 . . ?
N12 C14 N11 114.6(5) . . ?
N12 C14 H142 108.6 . . ?
N11 C14 H142 108.6 . . ?
N12 C14 H141 108.6 . . ?
N11 C14 H141 108.6 . . ?
H142 C14 H141 107.6 . . ?
N12 C15 N13 115.3(5) . . ?
N12 C15 H152 108.5 . . ?
N13 C15 H152 108.5 . . ?
N12 C15 H151 108.5 . . ?
N13 C15 H151 108.5 . . ?
H152 C15 H151 107.5 . . ?
N11 C16 N13 116.2(6) . . ?
N11 C16 H162 108.2 . . ?
N13 C16 H162 108.2 . . ?
N11 C16 H161 108.2 . . ?
N13 C16 H161 108.2 . . ?
H162 C16 H161 107.4 . . ?
C21 P21 C23 97.2(3) . . ?
C21 P21 C22 98.0(3) . . ?
C23 P21 C22 98.5(3) . . ?
C21 P21 RU1 117.5(2) . . ?
C23 P21 RU1 121.3(2) . . ?
C22 P21 RU1 119.4(2) . . ?
C24 N21 C26 108.4(5) . . ?
C24 N21 C21 110.7(5) . . ?
C26 N21 C21 109.5(6) . . ?
C24 N22 C25 108.7(5) . . ?
C24 N22 C22 110.0(5) . . ?
C25 N22 C22 110.1(5) . . ?
C25 N23 C26 108.8(6) . . ?
C25 N23 C23 111.1(5) . . ?
C26 N23 C23 111.5(5) . . ?
N21 C21 P21 112.8(4) . . ?
N21 C21 H212 109.0 . . ?
P21 C21 H212 109.0 . . ?
N21 C21 H211 109.0 . . ?
P21 C21 H211 109.0 . . ?
H212 C21 H211 107.8 . . ?
N22 C22 P21 113.0(4) . . ?
N22 C22 H222 109.0 . . ?
P21 C22 H222 109.0 . . ?
N22 C22 H221 109.0 . . ?
P21 C22 H221 109.0 . . ?
H222 C22 H221 107.8 . . ?
N23 C23 P21 112.0(5) . . ?
N23 C23 H232 109.2 . . ?
P21 C23 H232 109.2 . . ?
N23 C23 H231 109.2 . . ?
P21 C23 H231 109.2 . . ?
H232 C23 H231 107.9 . . ?
N22 C24 N21 115.7(6) . . ?
N22 C24 H242 108.4 . . ?
N21 C24 H242 108.4 . . ?
N22 C24 H241 108.4 . . ?
N21 C24 H241 108.4 . . ?
H242 C24 H241 107.4 . . ?
N23 C25 N22 114.8(5) . . ?
N23 C25 H252 108.6 . . ?
N22 C25 H252 108.6 . . ?
N23 C25 H251 108.6 . . ?
N22 C25 H251 108.6 . . ?
H252 C25 H251 107.5 . . ?
N23 C26 N21 114.5(5) . . ?
N23 C26 H261 108.6 . . ?
N21 C26 H261 108.6 . . ?
N23 C26 H262 108.6 . . ?
N21 C26 H262 108.6 . . ?
H261 C26 H262 107.6 . . ?
C31 N31 C35 117.5(6) . . ?
C31 N31 RU1 127.0(5) . . ?
C35 N31 RU1 115.5(4) . . ?
C40 N32 C36 118.0(6) . . ?
C40 N32 RU1 126.0(5) . . ?
C36 N32 RU1 116.0(4) . . ?
N31 C31 C32 124.5(7) . . ?
N31 C31 H31 117.7 . . ?
C32 C31 H31 117.7 . . ?
C31 C32 C33 118.9(7) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C34 119.5(7) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 118.0(7) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 H34 121.0 . . ?
N31 C35 C34 121.5(6) . . ?
N31 C35 C36 114.5(6) . . ?
C34 C35 C36 124.1(7) . . ?
N32 C36 C37 120.6(6) . . ?
N32 C36 C35 114.5(6) . . ?
C37 C36 C35 124.9(7) . . ?
C38 C37 C36 120.3(8) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 119.6(7) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 118.0(7) . . ?
C38 C39 H39 121.0 . . ?
C40 C39 H39 121.0 . . ?
N32 C40 C39 123.2(7) . . ?
N32 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
C2S C1S C6S 112.1(15) . . ?
C2S C1S C7S 123.6(18) . . ?
C6S C1S C7S 124(2) . . ?
C3S C2S C1S 125.6(16) . . ?
C3S C2S H2S 117.2 . . ?
C1S C2S H2S 117.2 . . ?
C4S C3S C2S 125.7(19) . . ?
C4S C3S H3S 117.1 . . ?
C2S C3S H3S 117.1 . . ?
C3S C4S C5S 110(2) . . ?
C3S C4S H4S 125.0 . . ?
C5S C4S H4S 125.0 . . ?
C6S C5S C4S 124(2) . . ?
C6S C5S H5S 118.2 . . ?
C4S C5S H5S 118.2 . . ?
C5S C6S C1S 122.6(19) . . ?
C5S C6S H6S 118.7 . . ?
C1S C6S H6S 118.7 . . ?
C1S C7S H7S3 109.5 . . ?
C1S C7S H7S2 109.5 . . ?
H7S3 C7S H7S2 109.5 . . ?
C1S C7S H7S1 109.5 . . ?
H7S3 C7S H7S1 109.5 . . ?
H7S2 C7S H7S1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 N11 C11 P11 -60.0(7) . . . . ?
C14 N11 C11 P11 61.1(7) . . . . ?
C13 P11 C11 N11 48.5(6) . . . . ?
C12 P11 C11 N11 -48.9(6) . . . . ?
RU1 P11 C11 N11 -174.0(4) . . . . ?
C15 N12 C12 P11 59.8(6) . . . . ?
C14 N12 C12 P11 -59.1(6) . . . . ?
C13 P11 C12 N12 -50.5(5) . . . . ?
C11 P11 C12 N12 48.8(5) . . . . ?
RU1 P11 C12 N12 176.3(3) . . . . ?
C16 N13 C13 P11 57.7(7) . . . . ?
C15 N13 C13 P11 -60.6(6) . . . . ?
C11 P11 C13 N13 -47.8(5) . . . . ?
C12 P11 C13 N13 50.2(5) . . . . ?
RU1 P11 C13 N13 177.6(4) . . . . ?
C15 N12 C14 N11 -54.6(7) . . . . ?
C12 N12 C14 N11 66.2(7) . . . . ?
C16 N11 C14 N12 53.8(8) . . . . ?
C11 N11 C14 N12 -68.1(7) . . . . ?
C14 N12 C15 N13 56.3(7) . . . . ?
C12 N12 C15 N13 -64.3(7) . . . . ?
C16 N13 C15 N12 -55.1(7) . . . . ?
C13 N13 C15 N12 65.5(7) . . . . ?
C14 N11 C16 N13 -53.9(8) . . . . ?
C11 N11 C16 N13 68.4(7) . . . . ?
C15 N13 C16 N11 53.9(7) . . . . ?
C13 N13 C16 N11 -67.2(8) . . . . ?
C24 N21 C21 P21 -58.2(7) . . . . ?
C26 N21 C21 P21 61.3(6) . . . . ?
C23 P21 C21 N21 -51.4(5) . . . . ?
C22 P21 C21 N21 48.3(5) . . . . ?
RU1 P21 C21 N21 177.5(4) . . . . ?
C24 N22 C22 P21 60.8(6) . . . . ?
C25 N22 C22 P21 -59.0(6) . . . . ?
C21 P21 C22 N22 -49.9(5) . . . . ?
C23 P21 C22 N22 48.7(5) . . . . ?
RU1 P21 C22 N22 -177.9(4) . . . . ?
C25 N23 C23 P21 60.4(6) . . . . ?
C26 N23 C23 P21 -61.1(6) . . . . ?
C21 P21 C23 N23 50.7(5) . . . . ?
C22 P21 C23 N23 -48.6(5) . . . . ?
RU1 P21 C23 N23 179.2(3) . . . . ?
C25 N22 C24 N21 52.8(7) . . . . ?
C22 N22 C24 N21 -67.9(7) . . . . ?
C26 N21 C24 N22 -53.5(7) . . . . ?
C21 N21 C24 N22 66.6(7) . . . . ?
C26 N23 C25 N22 54.3(7) . . . . ?
C23 N23 C25 N22 -68.8(7) . . . . ?
C24 N22 C25 N23 -53.0(7) . . . . ?
C22 N22 C25 N23 67.5(7) . . . . ?
C25 N23 C26 N21 -55.2(7) . . . . ?
C23 N23 C26 N21 67.7(7) . . . . ?
C24 N21 C26 N23 54.2(7) . . . . ?
C21 N21 C26 N23 -66.7(7) . . . . ?
C35 N31 C31 C32 1.5(10) . . . . ?
RU1 N31 C31 C32 -176.0(5) . . . . ?
N31 C31 C32 C33 -2.0(11) . . . . ?
C31 C32 C33 C34 0.8(11) . . . . ?
C32 C33 C34 C35 0.7(10) . . . . ?
C31 N31 C35 C34 0.1(9) . . . . ?
RU1 N31 C35 C34 177.9(5) . . . . ?
C31 N31 C35 C36 -179.5(5) . . . . ?
RU1 N31 C35 C36 -1.6(7) . . . . ?
C33 C34 C35 N31 -1.1(10) . . . . ?
C33 C34 C35 C36 178.4(6) . . . . ?
C40 N32 C36 C37 5.8(9) . . . . ?
RU1 N32 C36 C37 -174.1(5) . . . . ?
C40 N32 C36 C35 -175.5(5) . . . . ?
RU1 N32 C36 C35 4.6(7) . . . . ?
N31 C35 C36 N32 -1.9(8) . . . . ?
C34 C35 C36 N32 178.5(6) . . . . ?
N31 C35 C36 C37 176.7(6) . . . . ?
C34 C35 C36 C37 -2.8(10) . . . . ?
N32 C36 C37 C38 -1.9(10) . . . . ?
C35 C36 C37 C38 179.5(6) . . . . ?
C36 C37 C38 C39 -3.1(11) . . . . ?
C37 C38 C39 C40 4.0(11) . . . . ?
C36 N32 C40 C39 -4.9(10) . . . . ?
RU1 N32 C40 C39 175.0(5) . . . . ?
C38 C39 C40 N32 0.0(11) . . . . ?
C6S C1S C2S C3S 1(2) . . . . ?
C7S C1S C2S C3S 172.7(16) . . . . ?
C1S C2S C3S C4S 4(3) . . . . ?
C2S C3S C4S C5S -8(3) . . . . ?
C3S C4S C5S C6S 7(3) . . . . ?
C4S C5S C6S C1S -2(3) . . . . ?
C2S C1S C6S C5S -2(3) . . . . ?
C7S C1S C6S C5S -173.5(17) . . . . ?

_refine_diff_density_max         0.858
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.126

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1524976'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2015/1
_shelx_SHELXL_version_number     2015/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ([RuCl2{P(CH2)6N2NCH3}2(C12H8N2)](BF4)2).H2O
_chemical_formula_sum            'C26 H38 B2 Cl2 F8 N8 O P2 Ru'
_chemical_formula_weight         886.17

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'
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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x+, y+, z+'
'-x+, y+, -z+1/2'
'x+1/2, y+1/2, z+'
'-x+1/2, y+1/2, -z+1/2'
'-x+, -y+, -z+'
'x+, -y+, z-1/2'
'-x+1/2, -y+1/2, -z+'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.995(5)
_cell_length_b                   19.804(5)
_cell_length_c                   8.763(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.77(3)
_cell_angle_gamma                90
_cell_volume                     3406.7(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6949
_cell_measurement_theta_min      3.1740
_cell_measurement_theta_max      28.7580

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.245
_exptl_absorpt_coefficient_mu    0.793
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            9702
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.922
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2990
_reflns_number_gt                2650
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
XP - INTERACTIVE MOLECULAR GRAPHICS, v. 5.1; 
Bruker Analytical X-ray System, 1998
;
_computing_publication_material  
'SHELXL-2015/1 (Sheldrick, 2015); PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0756P)²+5.0155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2990
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5000 0.69054(2) 0.7500 0.01215(17) Uani 1 2 d S T P . .
CL1 Cl 0.44362(4) 0.60437(4) 0.85751(10) 0.0194(2) Uani 1 1 d . . . . .
P1 P 0.40683(4) 0.68259(4) 0.51235(11) 0.0127(2) Uani 1 1 d . . . . .
N1 N 0.32606(15) 0.59176(15) 0.2814(4) 0.0236(7) Uani 1 1 d . . . . .
N2 N 0.26953(15) 0.69117(13) 0.3403(4) 0.0172(7) Uani 1 1 d . . . . .
N3 N 0.34422(17) 0.70328(19) 0.1819(4) 0.0329(9) Uani 1 1 d . . . . .
C1 C 0.38687(18) 0.59528(19) 0.4383(5) 0.0265(9) Uani 1 1 d . . . . .
H12 H 0.4269 0.5754 0.4204 0.032 Uiso 1 1 calc R U . . .
H11 H 0.3775 0.5681 0.5228 0.032 Uiso 1 1 calc R U . . .
C2 C 0.32117(17) 0.70757(18) 0.5011(4) 0.0185(8) Uani 1 1 d . . . . .
H22 H 0.3097 0.6839 0.5876 0.022 Uiso 1 1 calc R U . . .
H21 H 0.3205 0.7567 0.5208 0.022 Uiso 1 1 calc R U . . .
C3 C 0.40660(19) 0.7205(2) 0.3212(4) 0.0308(10) Uani 1 1 d . . . . .
H32 H 0.4100 0.7702 0.3337 0.037 Uiso 1 1 calc R U . . .
H31 H 0.4469 0.7045 0.2982 0.037 Uiso 1 1 calc R U . . .
C4 C 0.26267(16) 0.62044(16) 0.3064(4) 0.0168(7) Uani 1 1 d . . . . .
H42 H 0.2223 0.6124 0.2069 0.020 Uiso 1 1 calc R U . . .
H41 H 0.2554 0.5966 0.3982 0.020 Uiso 1 1 calc R U . . .
C5 C 0.2827(2) 0.7268(2) 0.2094(5) 0.0291(9) Uani 1 1 d . . . . .
H52 H 0.2875 0.7756 0.2357 0.035 Uiso 1 1 calc R U . . .
H51 H 0.2429 0.7212 0.1073 0.035 Uiso 1 1 calc R U . . .
C6 C 0.33900(19) 0.6328(2) 0.1487(5) 0.0340(10) Uani 1 1 d . . . . .
H62 H 0.3817 0.6170 0.1369 0.041 Uiso 1 1 calc R U . . .
H61 H 0.3014 0.6248 0.0437 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3129(2) 0.5194(2) 0.2298(6) 0.0497(14) Uani 1 1 d . . . . .
H73 H 0.2734 0.5167 0.1279 0.075 Uiso 1 1 calc R U . . .
H72 H 0.3529 0.5006 0.2126 0.075 Uiso 1 1 calc R U . . .
H71 H 0.3035 0.4937 0.3150 0.075 Uiso 1 1 calc R U . . .
N11 N 0.46089(13) 0.77056(14) 0.8399(3) 0.0126(6) Uani 1 1 d . . . . .
C11 C 0.42369(16) 0.76905(18) 0.9348(4) 0.0166(7) Uani 1 1 d . . . . .
H111 H 0.4100 0.7265 0.9628 0.020 Uiso 1 1 calc R U . . .
C12 C 0.40390(18) 0.82779(18) 0.9954(4) 0.0190(7) Uani 1 1 d . . . . .
H112 H 0.3786 0.8246 1.0660 0.023 Uiso 1 1 calc R U . . .
C13 C 0.42122(17) 0.89021(19) 0.9524(4) 0.0196(8) Uani 1 1 d . . . . .
H13 H 0.4072 0.9303 0.9910 0.024 Uiso 1 1 calc R U . . .
C14 C 0.45974(17) 0.89356(17) 0.8511(4) 0.0172(7) Uani 1 1 d . . . . .
C15 C 0.47931(17) 0.83274(18) 0.7998(4) 0.0151(7) Uani 1 1 d . . . . .
C16 C 0.48049(18) 0.95565(18) 0.7977(4) 0.0204(8) Uani 1 1 d . . . . .
H16 H 0.4668 0.9974 0.8295 0.025 Uiso 1 1 calc R U . . .
B1 B 0.3277(2) 0.9134(2) 0.3081(6) 0.0264(10) Uani 1 1 d . . . . .
F1 F 0.30068(13) 0.90146(15) 0.1405(3) 0.0459(7) Uani 1 1 d . . . . .
F2 F 0.28162(16) 0.88817(14) 0.3732(4) 0.0614(9) Uani 1 1 d . . . . .
F3 F 0.33557(14) 0.98111(13) 0.3366(4) 0.0666(10) Uani 1 1 d . . . . .
F4 F 0.38925(15) 0.88124(18) 0.3673(4) 0.0758(11) Uani 1 1 d . . . . .
O1W O 0.5141(3) 0.5440(3) 0.2957(6) 0.0347(16) Uani 0.5 1 d . . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N11 2.065(3) . ?
RU1 N11 2.065(3) 2_656 ?
RU1 P1 2.3019(13) 2_656 ?
RU1 P1 2.3020(13) . ?
RU1 CL1 2.4479(9) . ?
RU1 CL1 2.4479(10) 2_656 ?
P1 C2 1.834(3) . ?
P1 C3 1.834(4) . ?
P1 C1 1.842(4) . ?
N1 C7 1.498(4) . ?
N1 C1 1.510(5) . ?
N1 C6 1.520(5) . ?
N1 C4 1.533(4) . ?
N2 C4 1.428(4) . ?
N2 C5 1.454(5) . ?
N2 C2 1.478(5) . ?
N3 C6 1.422(5) . ?
N3 C5 1.472(5) . ?
N3 C3 1.479(5) . ?
C1 H12 0.9900 . ?
C1 H11 0.9900 . ?
C2 H22 0.9900 . ?
C2 H21 0.9900 . ?
C3 H32 0.9900 . ?
C3 H31 0.9900 . ?
C4 H42 0.9900 . ?
C4 H41 0.9900 . ?
C5 H52 0.9900 . ?
C5 H51 0.9900 . ?
C6 H62 0.9900 . ?
C6 H61 0.9900 . ?
C7 H73 0.9800 . ?
C7 H72 0.9800 . ?
C7 H71 0.9800 . ?
N11 C11 1.328(4) . ?
N11 C15 1.373(4) . ?
C11 C12 1.401(5) . ?
C11 H111 0.9500 . ?
C12 C13 1.378(5) . ?
C12 H112 0.9500 . ?
C13 C14 1.399(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(5) . ?
C14 C16 1.437(5) . ?
C15 C15 1.433(7) 2_656 ?
C16 C16 1.362(7) 2_656 ?
C16 H16 0.9500 . ?
B1 F3 1.364(5) . ?
B1 F4 1.367(5) . ?
B1 F2 1.378(5) . ?
B1 F1 1.394(5) . ?

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
N11 RU1 N11 79.77(15) . 2_656 ?
N11 RU1 P1 91.87(7) . 2_656 ?
N11 RU1 P1 94.15(7) 2_656 2_656 ?
N11 RU1 P1 94.15(7) . . ?
N11 RU1 P1 91.87(7) 2_656 . ?
P1 RU1 P1 172.15(4) 2_656 . ?
N11 RU1 CL1 94.37(8) . . ?
N11 RU1 CL1 173.58(7) 2_656 . ?
P1 RU1 CL1 88.62(3) 2_656 . ?
P1 RU1 CL1 85.91(3) . . ?
N11 RU1 CL1 173.58(7) . 2_656 ?
N11 RU1 CL1 94.37(8) 2_656 2_656 ?
P1 RU1 CL1 85.91(3) 2_656 2_656 ?
P1 RU1 CL1 88.62(3) . 2_656 ?
CL1 RU1 CL1 91.60(5) . 2_656 ?
C2 P1 C3 98.96(18) . . ?
C2 P1 C1 97.93(17) . . ?
C3 P1 C1 97.82(19) . . ?
C2 P1 RU1 122.18(12) . . ?
C3 P1 RU1 121.63(12) . . ?
C1 P1 RU1 113.39(12) . . ?
C7 N1 C1 109.0(3) . . ?
C7 N1 C6 110.2(3) . . ?
C1 N1 C6 110.4(3) . . ?
C7 N1 C4 108.7(3) . . ?
C1 N1 C4 110.4(3) . . ?
C6 N1 C4 108.1(3) . . ?
C4 N2 C5 110.2(3) . . ?
C4 N2 C2 113.5(3) . . ?
C5 N2 C2 111.4(3) . . ?
C6 N3 C5 109.6(3) . . ?
C6 N3 C3 112.1(4) . . ?
C5 N3 C3 111.3(3) . . ?
N1 C1 P1 112.2(2) . . ?
N1 C1 H12 109.2 . . ?
P1 C1 H12 109.2 . . ?
N1 C1 H11 109.2 . . ?
P1 C1 H11 109.2 . . ?
H12 C1 H11 107.9 . . ?
N2 C2 P1 111.4(2) . . ?
N2 C2 H22 109.3 . . ?
P1 C2 H22 109.3 . . ?
N2 C2 H21 109.3 . . ?
P1 C2 H21 109.3 . . ?
H22 C2 H21 108.0 . . ?
N3 C3 P1 112.0(2) . . ?
N3 C3 H32 109.2 . . ?
P1 C3 H32 109.2 . . ?
N3 C3 H31 109.2 . . ?
P1 C3 H31 109.2 . . ?
H32 C3 H31 107.9 . . ?
N2 C4 N1 111.4(3) . . ?
N2 C4 H42 109.4 . . ?
N1 C4 H42 109.4 . . ?
N2 C4 H41 109.4 . . ?
N1 C4 H41 109.4 . . ?
H42 C4 H41 108.0 . . ?
N2 C5 N3 113.5(3) . . ?
N2 C5 H52 108.9 . . ?
N3 C5 H52 108.9 . . ?
N2 C5 H51 108.9 . . ?
N3 C5 H51 108.9 . . ?
H52 C5 H51 107.7 . . ?
N3 C6 N1 113.0(3) . . ?
N3 C6 H62 109.0 . . ?
N1 C6 H62 109.0 . . ?
N3 C6 H61 109.0 . . ?
N1 C6 H61 109.0 . . ?
H62 C6 H61 107.8 . . ?
N1 C7 H73 109.5 . . ?
N1 C7 H72 109.5 . . ?
H73 C7 H72 109.5 . . ?
N1 C7 H71 109.5 . . ?
H73 C7 H71 109.5 . . ?
H72 C7 H71 109.5 . . ?
C11 N11 C15 117.5(3) . . ?
C11 N11 RU1 128.6(2) . . ?
C15 N11 RU1 113.8(2) . . ?
N11 C11 C12 122.5(3) . . ?
N11 C11 H111 118.7 . . ?
C12 C11 H111 118.7 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H112 120.0 . . ?
C11 C12 H112 120.0 . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 117.7(3) . . ?
C15 C14 C16 118.4(3) . . ?
C13 C14 C16 123.9(3) . . ?
N11 C15 C14 123.3(3) . . ?
N11 C15 C15 116.26(18) . 2_656 ?
C14 C15 C15 120.4(2) . 2_656 ?
C16 C16 C14 121.2(2) 2_656 . ?
C16 C16 H16 119.4 2_656 . ?
C14 C16 H16 119.4 . . ?
F3 B1 F4 110.5(4) . . ?
F3 B1 F2 109.7(3) . . ?
F4 B1 F2 112.5(4) . . ?
F3 B1 F1 109.7(4) . . ?
F4 B1 F1 107.3(3) . . ?
F2 B1 F1 107.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 P1 -179.7(3) . . . . ?
C6 N1 C1 P1 59.2(4) . . . . ?
C4 N1 C1 P1 -60.3(4) . . . . ?
C2 P1 C1 N1 50.4(3) . . . . ?
C3 P1 C1 N1 -49.8(3) . . . . ?
RU1 P1 C1 N1 -179.3(2) . . . . ?
C4 N2 C2 P1 64.0(3) . . . . ?
C5 N2 C2 P1 -61.2(3) . . . . ?
C3 P1 C2 N2 49.1(3) . . . . ?
C1 P1 C2 N2 -50.1(3) . . . . ?
RU1 P1 C2 N2 -174.28(18) . . . . ?
C6 N3 C3 P1 -63.7(4) . . . . ?
C5 N3 C3 P1 59.5(4) . . . . ?
C2 P1 C3 N3 -48.7(3) . . . . ?
C1 P1 C3 N3 50.7(3) . . . . ?
RU1 P1 C3 N3 174.4(2) . . . . ?
C5 N2 C4 N1 57.0(4) . . . . ?
C2 N2 C4 N1 -68.8(4) . . . . ?
C7 N1 C4 N2 -174.3(3) . . . . ?
C1 N1 C4 N2 66.2(4) . . . . ?
C6 N1 C4 N2 -54.7(4) . . . . ?
C4 N2 C5 N3 -58.2(4) . . . . ?
C2 N2 C5 N3 68.8(4) . . . . ?
C6 N3 C5 N2 56.9(4) . . . . ?
C3 N3 C5 N2 -67.7(4) . . . . ?
C5 N3 C6 N1 -55.4(4) . . . . ?
C3 N3 C6 N1 68.8(4) . . . . ?
C7 N1 C6 N3 173.3(3) . . . . ?
C1 N1 C6 N3 -66.3(4) . . . . ?
C4 N1 C6 N3 54.6(4) . . . . ?
C15 N11 C11 C12 -0.8(5) . . . . ?
RU1 N11 C11 C12 176.0(2) . . . . ?
N11 C11 C12 C13 2.1(5) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C12 C13 C14 C16 179.7(3) . . . . ?
C11 N11 C15 C14 -1.3(5) . . . . ?
RU1 N11 C15 C14 -178.5(3) . . . . ?
C11 N11 C15 C15 178.7(3) . . . 2_656 ?
RU1 N11 C15 C15 1.4(5) . . . 2_656 ?
C13 C14 C15 N11 2.0(5) . . . . ?
C16 C14 C15 N11 -178.3(3) . . . . ?
C13 C14 C15 C15 -178.0(4) . . . 2_656 ?
C16 C14 C15 C15 1.7(6) . . . 2_656 ?
C15 C14 C16 C16 -1.4(6) . . . 2_656 ?
C13 C14 C16 C16 178.3(4) . . . 2_656 ?

_refine_diff_density_max         0.961
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.118

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1524974'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2015/1
_shelx_SHELXL_version_number     2015/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[RuCl2{P(CH2)6N2NCH3}2(C10H8N2)](BF4)2'
_chemical_formula_sum            'C24 H38 B2 Cl2 F8 N8 P2 Ru'
_chemical_formula_weight         846.15

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x+, y+, z+'
'-x+, -y+, z+1/2'
'x+1/2, -y+1/2, z+'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.430(4)
_cell_length_b                   9.266(3)
_cell_length_c                   23.561(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3368.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    960
_cell_measurement_theta_min      3.0780
_cell_measurement_theta_max      21.0480

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    0.795
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            8933
_diffrn_reflns_av_unetI/netI     0.1855
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.706
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_full        24.992
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_point_group_measured_fraction_full 0.772
_reflns_number_total             4568
_reflns_number_gt                2264
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.505
_reflns_Friedel_fraction_max     0.532
_reflns_Friedel_fraction_full    0.532

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
XP - INTERACTIVE MOLECULAR GRAPHICS, v. 5.1; 
Bruker Analytical X-ray System, 1998
;
_computing_publication_material  
'SHELXL-2015/1 (Sheldrick, 2015); PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 554 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4568
_refine_ls_number_parameters     420
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.12462(9) 0.15171(14) 0.31033(13) 0.0346(3) Uani 1 1 d . . . . .
CL1 Cl 0.2186(3) 0.3369(7) 0.3502(2) 0.0501(15) Uani 1 1 d . . . . .
CL2 Cl 0.0335(3) 0.3390(7) 0.2689(2) 0.0512(15) Uani 1 1 d . . . . .
P11 P 0.2061(3) 0.1608(7) 0.2285(2) 0.0367(14) Uani 1 1 d . . . . .
N11 N 0.2093(13) 0.206(2) 0.1100(10) 0.049(6) Uani 1 1 d . . . . .
N13 N 0.3385(12) 0.286(2) 0.1655(10) 0.056(5) Uani 1 1 d . . . . .
N12 N 0.3144(11) 0.030(2) 0.1514(8) 0.053(5) Uani 1 1 d . . . . .
C11 C 0.1502(14) 0.204(3) 0.1595(12) 0.044(7) Uani 1 1 d . . . . .
H111 H 0.1046 0.1322 0.1528 0.053 Uiso 1 1 calc R U . . .
H112 H 0.1222 0.2985 0.1628 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2671(14) 0.002(3) 0.2052(9) 0.064(8) Uani 1 1 d . . . . .
H121 H 0.3086 -0.0255 0.2347 0.076 Uiso 1 1 calc R U . . .
H122 H 0.2271 -0.0790 0.1996 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2947(15) 0.294(3) 0.2235(11) 0.066(8) Uani 1 1 d . . . . .
H131 H 0.2714 0.3912 0.2294 0.079 Uiso 1 1 calc R U . . .
H132 H 0.3375 0.2750 0.2534 0.079 Uiso 1 1 calc R U . . .
C14 C 0.2570(14) 0.059(3) 0.1057(10) 0.059(7) Uani 1 1 d . . . . .
H141 H 0.2138 -0.0179 0.1037 0.071 Uiso 1 1 calc R U . . .
H142 H 0.2902 0.0576 0.0702 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3763(16) 0.144(3) 0.1564(9) 0.056(5) Uani 1 1 d . . . . .
H151 H 0.4114 0.1468 0.1217 0.067 Uiso 1 1 calc R U . . .
H152 H 0.4153 0.1222 0.1881 0.067 Uiso 1 1 calc R U . . .
C16 C 0.2830(13) 0.324(3) 0.1203(11) 0.064(8) Uani 1 1 d . . . . .
H161 H 0.3173 0.3344 0.0855 0.077 Uiso 1 1 calc R U . . .
H162 H 0.2559 0.4168 0.1286 0.077 Uiso 1 1 calc R U . . .
C17 C 0.163(2) 0.240(3) 0.0591(18) 0.079(12) Uani 1 1 d . . . . .
H171 H 0.2033 0.2382 0.0272 0.119 Uiso 1 1 calc R U . . .
H172 H 0.1379 0.3350 0.0624 0.119 Uiso 1 1 calc R U . . .
H173 H 0.1180 0.1691 0.0530 0.119 Uiso 1 1 calc R U . . .
P21 P 0.0432(3) 0.1730(6) 0.3923(2) 0.0383(15) Uani 1 1 d . . . . .
N21 N 0.0426(15) 0.214(2) 0.5094(10) 0.049(5) Uani 1 1 d . U . . .
N22 N -0.0744(11) 0.067(2) 0.4701(8) 0.061(5) Uani 1 1 d . U . . .
N23 N -0.0734(13) 0.327(3) 0.4556(9) 0.068(5) Uani 1 1 d . U . . .
C21 C 0.1034(15) 0.193(3) 0.4576(12) 0.054(7) Uani 1 1 d . U . . .
H211 H 0.1390 0.1065 0.4637 0.064 Uiso 1 1 calc R U . . .
H212 H 0.1424 0.2758 0.4544 0.064 Uiso 1 1 calc R U . . .
C22 C -0.0318(13) 0.031(2) 0.4163(9) 0.059(6) Uani 1 1 d . U . . .
H221 H -0.0760 0.0153 0.3871 0.070 Uiso 1 1 calc R U . . .
H222 H 0.0004 -0.0596 0.4210 0.070 Uiso 1 1 calc R U . . .
C23 C -0.0277(15) 0.328(3) 0.3996(10) 0.055(6) Uani 1 1 d . U . . .
H231 H 0.0066 0.4168 0.3963 0.067 Uiso 1 1 calc R U . . .
H232 H -0.0705 0.3275 0.3689 0.067 Uiso 1 1 calc R U . . .
C24 C -0.0137(14) 0.079(3) 0.5159(10) 0.057(5) Uani 1 1 d . U . . .
H241 H 0.0234 -0.0070 0.5166 0.069 Uiso 1 1 calc R U . . .
H242 H -0.0452 0.0831 0.5520 0.069 Uiso 1 1 calc R U . . .
C25 C -0.1266(16) 0.201(3) 0.4639(13) 0.077(7) Uani 1 1 d . U . . .
H251 H -0.1659 0.1907 0.4315 0.092 Uiso 1 1 calc R U . . .
H252 H -0.1620 0.2146 0.4980 0.092 Uiso 1 1 calc R U . . .
C26 C -0.0140(15) 0.346(3) 0.5008(10) 0.060(5) Uani 1 1 d . U . . .
H261 H -0.0460 0.3660 0.5358 0.072 Uiso 1 1 calc R U . . .
H262 H 0.0229 0.4297 0.4927 0.072 Uiso 1 1 calc R U . . .
C27 C 0.097(2) 0.236(3) 0.5635(17) 0.066(9) Uani 1 1 d . U . . .
H271 H 0.1403 0.3103 0.5569 0.099 Uiso 1 1 calc R U . . .
H272 H 0.1263 0.1460 0.5731 0.099 Uiso 1 1 calc R U . . .
H273 H 0.0600 0.2644 0.5946 0.099 Uiso 1 1 calc R U . . .
N31 N 0.0534(9) -0.019(2) 0.2798(6) 0.035(5) Uani 1 1 d . . . . .
N32 N 0.1960(9) -0.0190(19) 0.3400(7) 0.037(5) Uani 1 1 d . . . . .
C31 C -0.0198(13) -0.008(3) 0.2492(9) 0.054(7) Uani 1 1 d . . . . .
H31 H -0.0408 0.0837 0.2392 0.065 Uiso 1 1 calc R U . . .
C32 C -0.0648(14) -0.131(3) 0.2320(11) 0.065(8) Uani 1 1 d . . . . .
H32 H -0.1171 -0.1194 0.2120 0.078 Uiso 1 1 calc R U . . .
C33 C -0.037(3) -0.268(3) 0.243(2) 0.095(16) Uani 1 1 d . . . . .
H33 H -0.0664 -0.3507 0.2302 0.114 Uiso 1 1 calc R U . . .
C34 C 0.042(2) -0.274(3) 0.2752(18) 0.069(12) Uani 1 1 d . . . . .
H34 H 0.0644 -0.3656 0.2841 0.082 Uiso 1 1 calc R U . . .
C35 C 0.0853(15) -0.156(2) 0.2937(9) 0.042(8) Uani 1 1 d . . . . .
C36 C 0.1653(12) -0.155(3) 0.3263(11) 0.049(9) Uani 1 1 d . . . . .
C37 C 0.208(3) -0.282(3) 0.3431(18) 0.071(12) Uani 1 1 d . . . . .
H37 H 0.1859 -0.3745 0.3341 0.085 Uiso 1 1 calc R U . . .
C38 C 0.279(3) -0.265(3) 0.372(2) 0.079(14) Uani 1 1 d . . . . .
H38 H 0.3079 -0.3483 0.3841 0.095 Uiso 1 1 calc R U . . .
C39 C 0.3140(14) -0.140(4) 0.3858(13) 0.083(9) Uani 1 1 d . . . . .
H39 H 0.3678 -0.1347 0.4044 0.100 Uiso 1 1 calc R U . . .
C40 C 0.2674(13) -0.015(3) 0.3717(10) 0.056(7) Uani 1 1 d . . . . .
H40 H 0.2874 0.0746 0.3850 0.067 Uiso 1 1 calc R U . . .
B1 B -0.0903(19) 0.285(4) -0.0177(18) 0.056(10) Uani 1 1 d . . . . .
F1 F -0.0398(9) 0.3059(19) -0.0669(7) 0.090(5) Uani 1 1 d . . . . .
F2 F -0.1451(9) 0.4096(17) -0.0167(7) 0.073(5) Uani 1 1 d . . . . .
F3 F -0.0405(12) 0.288(2) 0.0284(9) 0.109(7) Uani 1 1 d . . . . .
F4 F -0.1369(12) 0.1641(19) -0.0246(9) 0.088(6) Uani 1 1 d . . . . .
B2 B 0.349(3) 0.169(3) 0.6356(18) 0.073(13) Uani 1 1 d . . . . .
F5 F 0.3862(9) 0.3012(18) 0.6359(9) 0.073(6) Uani 1 1 d . . . . .
F6 F 0.2939(9) 0.152(2) 0.6825(7) 0.109(6) Uani 1 1 d . . . . .
F7 F 0.4039(10) 0.0596(19) 0.6320(8) 0.097(5) Uani 1 1 d . . . . .
F8 F 0.2923(11) 0.170(3) 0.5882(8) 0.118(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N32 2.050(16) . ?
RU1 N31 2.059(17) . ?
RU1 P11 2.304(6) . ?
RU1 P21 2.313(6) . ?
RU1 CL1 2.435(5) . ?
RU1 CL2 2.438(6) . ?
P11 C12 1.83(2) . ?
P11 C13 1.85(2) . ?
P11 C11 1.88(3) . ?
N11 C17 1.43(4) . ?
N11 C11 1.48(3) . ?
N11 C14 1.55(3) . ?
N11 C16 1.59(3) . ?
N13 C16 1.41(3) . ?
N13 C15 1.45(3) . ?
N13 C13 1.53(3) . ?
N12 C14 1.42(2) . ?
N12 C15 1.43(3) . ?
N12 C12 1.48(2) . ?
P21 C21 1.81(3) . ?
P21 C23 1.81(2) . ?
P21 C22 1.84(2) . ?
N21 C26 1.51(3) . ?
N21 C27 1.54(4) . ?
N21 C24 1.54(3) . ?
N21 C21 1.55(3) . ?
N22 C24 1.43(2) . ?
N22 C22 1.47(2) . ?
N22 C25 1.49(3) . ?
N23 C26 1.42(3) . ?
N23 C25 1.44(3) . ?
N23 C23 1.50(3) . ?
N31 C31 1.34(2) . ?
N31 C35 1.40(3) . ?
N32 C40 1.33(2) . ?
N32 C36 1.39(3) . ?
C31 C32 1.40(3) . ?
C32 C33 1.36(4) . ?
C33 C34 1.43(5) . ?
C34 C35 1.36(3) . ?
C35 C36 1.454(18) . ?
C36 C37 1.41(3) . ?
C37 C38 1.31(5) . ?
C38 C39 1.32(4) . ?
C39 C40 1.40(3) . ?
B1 F3 1.33(4) . ?
B1 F4 1.34(4) . ?
B1 F1 1.41(4) . ?
B1 F2 1.43(3) . ?
B2 F7 1.32(3) . ?
B2 F5 1.36(4) . ?
B2 F6 1.40(4) . ?
B2 F8 1.41(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
N32 RU1 N31 79.1(5) . . ?
N32 RU1 P11 91.2(4) . . ?
N31 RU1 P11 91.5(4) . . ?
N32 RU1 P21 94.2(4) . . ?
N31 RU1 P21 93.9(4) . . ?
P11 RU1 P21 173.01(19) . . ?
N32 RU1 CL1 95.3(5) . . ?
N31 RU1 CL1 174.4(5) . . ?
P11 RU1 CL1 88.41(19) . . ?
P21 RU1 CL1 86.6(2) . . ?
N32 RU1 CL2 174.7(5) . . ?
N31 RU1 CL2 95.8(5) . . ?
P11 RU1 CL2 87.3(2) . . ?
P21 RU1 CL2 87.75(19) . . ?
CL1 RU1 CL2 89.78(16) . . ?
C12 P11 C13 97.9(11) . . ?
C12 P11 C11 98.5(11) . . ?
C13 P11 C11 98.3(12) . . ?
C12 P11 RU1 120.1(8) . . ?
C13 P11 RU1 118.8(8) . . ?
C11 P11 RU1 118.7(8) . . ?
C17 N11 C11 111(2) . . ?
C17 N11 C14 112(2) . . ?
C11 N11 C14 109.6(19) . . ?
C17 N11 C16 109(2) . . ?
C11 N11 C16 109.1(19) . . ?
C14 N11 C16 105.7(17) . . ?
C16 N13 C15 110.9(19) . . ?
C16 N13 C13 113(2) . . ?
C15 N13 C13 111(2) . . ?
C14 N12 C15 109.7(19) . . ?
C14 N12 C12 112.0(17) . . ?
C15 N12 C12 112.9(18) . . ?
N11 C11 P11 113.6(14) . . ?
N12 C12 P11 111.5(15) . . ?
N13 C13 P11 110.5(16) . . ?
N12 C14 N11 114.5(18) . . ?
N12 C15 N13 114(2) . . ?
N13 C16 N11 112(2) . . ?
C21 P21 C23 98.6(11) . . ?
C21 P21 C22 97.7(11) . . ?
C23 P21 C22 99.1(12) . . ?
C21 P21 RU1 116.2(8) . . ?
C23 P21 RU1 118.3(8) . . ?
C22 P21 RU1 122.5(7) . . ?
C26 N21 C27 109(2) . . ?
C26 N21 C24 110(2) . . ?
C27 N21 C24 109(2) . . ?
C26 N21 C21 110.3(19) . . ?
C27 N21 C21 110(2) . . ?
C24 N21 C21 108.4(19) . . ?
C24 N22 C22 112.1(17) . . ?
C24 N22 C25 111(2) . . ?
C22 N22 C25 111(2) . . ?
C26 N23 C25 112(2) . . ?
C26 N23 C23 110.9(19) . . ?
C25 N23 C23 113(2) . . ?
N21 C21 P21 111.8(16) . . ?
N22 C22 P21 112.5(15) . . ?
N23 C23 P21 111.2(16) . . ?
N22 C24 N21 111(2) . . ?
N23 C25 N22 112(2) . . ?
N23 C26 N21 112(2) . . ?
C31 N31 C35 119(2) . . ?
C31 N31 RU1 125.1(17) . . ?
C35 N31 RU1 115.4(15) . . ?
C40 N32 C36 116(2) . . ?
C40 N32 RU1 127.9(16) . . ?
C36 N32 RU1 116.0(15) . . ?
N31 C31 C32 121(2) . . ?
C33 C32 C31 123(3) . . ?
C32 C33 C34 114(3) . . ?
C35 C34 C33 124(3) . . ?
C34 C35 N31 119(3) . . ?
C34 C35 C36 127(3) . . ?
N31 C35 C36 115(2) . . ?
N32 C36 C37 123(3) . . ?
N32 C36 C35 115(2) . . ?
C37 C36 C35 122(3) . . ?
C38 C37 C36 116(3) . . ?
C39 C38 C37 126(3) . . ?
C38 C39 C40 117(3) . . ?
N32 C40 C39 122(2) . . ?
F3 B1 F4 115(3) . . ?
F3 B1 F1 110(2) . . ?
F4 B1 F1 108(3) . . ?
F3 B1 F2 108(3) . . ?
F4 B1 F2 111(2) . . ?
F1 B1 F2 103(3) . . ?
F7 B2 F5 115(3) . . ?
F7 B2 F6 111(3) . . ?
F5 B2 F6 111(3) . . ?
F7 B2 F8 111(3) . . ?
F5 B2 F8 105(3) . . ?
F6 B2 F8 105(3) . . ?

_refine_diff_density_max         1.070
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.105

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1524975'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2015/1
_shelx_SHELXL_version_number     2015/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[RuCl{P(CH2)6N3}3(C12H8N2)]Cl'
_chemical_formula_sum            'C30 H44 Cl2 N11 P3 Ru'
_chemical_formula_weight         823.64

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x+, y+, z+'
'-x+1/2, y+1/2, -z+1/2'
'-x+, -y+, -z+'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   24.786(5)
_cell_length_b                   11.296(3)
_cell_length_c                   29.376(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.79(3)
_cell_angle_gamma                90
_cell_volume                     8207(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4223
_cell_measurement_theta_min      3.0520
_cell_measurement_theta_max      22.7310

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             3392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    0.664
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            49399
_diffrn_reflns_av_unetI/netI     0.2631
_diffrn_reflns_av_R_equivalents  0.2404
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.837
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14412
_reflns_number_gt                6091
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
XP - INTERACTIVE MOLECULAR GRAPHICS, v. 5.1; 
Bruker Analytical X-ray System, 1998
;
_computing_publication_material  
'SHELXL-2015/1 (Sheldrick, 2015); PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0727P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14412
_refine_ls_number_parameters     847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1994
_refine_ls_R_factor_gt           0.0920
_refine_ls_wR_factor_ref         0.2609
_refine_ls_wR_factor_gt          0.1976
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.82606(4) 0.27459(8) 0.67159(3) 0.0262(3) Uani 1 1 d . . . . .
CL1 Cl 0.79397(12) 0.3069(3) 0.74734(11) 0.0328(8) Uani 1 1 d . . . . .
P11 P 0.73995(12) 0.2058(3) 0.64631(11) 0.0257(8) Uani 1 1 d . . . . .
N11 N 0.6452(4) 0.0959(8) 0.6666(3) 0.032(3) Uani 1 1 d . . . . .
N12 N 0.6685(4) 0.0836(9) 0.5873(4) 0.034(3) Uani 1 1 d . . . . .
N13 N 0.6361(4) 0.2716(8) 0.6168(3) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.7005(4) 0.1248(10) 0.6857(4) 0.025(3) Uani 1 1 d . . . . .
H112 H 0.7195 0.0504 0.6944 0.030 Uiso 1 1 calc R U . . .
H111 H 0.6978 0.1726 0.7137 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7268(5) 0.1079(11) 0.5956(4) 0.033(3) Uani 1 1 d . . . . .
H122 H 0.7406 0.1464 0.5684 0.040 Uiso 1 1 calc R U . . .
H121 H 0.7465 0.0323 0.6008 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6894(5) 0.3224(10) 0.6295(5) 0.035(3) Uani 1 1 d . . . . .
H132 H 0.6863 0.3779 0.6553 0.042 Uiso 1 1 calc R U . . .
H131 H 0.7020 0.3678 0.6034 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6477(5) 0.0199(10) 0.6255(4) 0.031(3) Uani 1 1 d . . . . .
H142 H 0.6713 -0.0491 0.6330 0.038 Uiso 1 1 calc R U . . .
H141 H 0.6110 -0.0102 0.6165 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6375(5) 0.1926(11) 0.5781(4) 0.039(4) Uani 1 1 d . . . . .
H151 H 0.6532 0.2354 0.5527 0.047 Uiso 1 1 calc R U . . .
H152 H 0.5999 0.1710 0.5679 0.047 Uiso 1 1 calc R U . . .
C16 C 0.6143(5) 0.2045(10) 0.6526(4) 0.030(3) Uani 1 1 d . . . . .
H161 H 0.5769 0.1811 0.6427 0.036 Uiso 1 1 calc R U . . .
H162 H 0.6124 0.2563 0.6796 0.036 Uiso 1 1 calc R U . . .
P21 P 0.85686(13) 0.0908(3) 0.69050(12) 0.0289(8) Uani 1 1 d . . . . .
N21 N 0.8742(4) -0.0848(9) 0.7564(3) 0.035(3) Uani 1 1 d . . . . .
N22 N 0.8564(4) -0.1533(8) 0.6779(4) 0.037(3) Uani 1 1 d . . . . .
N23 N 0.9447(4) -0.0655(8) 0.7005(3) 0.028(2) Uani 1 1 d . . . . .
C21 C 0.8507(5) 0.0386(10) 0.7506(4) 0.034(3) Uani 1 1 d . . . . .
H212 H 0.8703 0.0936 0.7722 0.041 Uiso 1 1 calc R U . . .
H211 H 0.8122 0.0377 0.7576 0.041 Uiso 1 1 calc R U . . .
C22 C 0.8289(5) -0.0447(10) 0.6612(4) 0.029(3) Uani 1 1 d . . . . .
H222 H 0.7899 -0.0509 0.6660 0.035 Uiso 1 1 calc R U . . .
H221 H 0.8328 -0.0372 0.6280 0.035 Uiso 1 1 calc R U . . .
C23 C 0.9290(4) 0.0568(9) 0.6861(5) 0.034(3) Uani 1 1 d . . . . .
H232 H 0.9380 0.0683 0.6540 0.041 Uiso 1 1 calc R U . . .
H231 H 0.9508 0.1138 0.7051 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8477(5) -0.1717(10) 0.7272(4) 0.034(3) Uani 1 1 d . . . . .
H242 H 0.8084 -0.1695 0.7315 0.041 Uiso 1 1 calc R U . . .
H241 H 0.8612 -0.2512 0.7365 0.041 Uiso 1 1 calc R U . . .
C25 C 0.9154(5) -0.1521(11) 0.6705(5) 0.043(4) Uani 1 1 d . . . . .
H252 H 0.9306 -0.2320 0.6766 0.051 Uiso 1 1 calc R U . . .
H251 H 0.9205 -0.1322 0.6383 0.051 Uiso 1 1 calc R U . . .
C26 C 0.9322(5) -0.0850(11) 0.7483(5) 0.042(4) Uani 1 1 d . . . . .
H262 H 0.9477 -0.1619 0.7585 0.050 Uiso 1 1 calc R U . . .
H261 H 0.9502 -0.0225 0.7674 0.050 Uiso 1 1 calc R U . . .
P31 P 0.90617(12) 0.3636(3) 0.70236(11) 0.0262(8) Uani 1 1 d . . . . .
N31 N 0.9520(4) 0.5761(8) 0.7327(3) 0.028(2) Uani 1 1 d . . . . .
N32 N 1.0128(4) 0.4369(8) 0.6957(3) 0.030(2) Uani 1 1 d . . . . .
N33 N 0.9851(4) 0.3957(8) 0.7741(3) 0.031(3) Uani 1 1 d . . . . .
C31 C 0.9020(5) 0.5227(9) 0.7124(4) 0.033(3) Uani 1 1 d . . . . .
H312 H 0.8922 0.5625 0.6829 0.040 Uiso 1 1 calc R U . . .
H311 H 0.8725 0.5378 0.7328 0.040 Uiso 1 1 calc R U . . .
C32 C 0.9677(5) 0.3678(10) 0.6707(4) 0.032(3) Uani 1 1 d . . . . .
H322 H 0.9801 0.2858 0.6657 0.038 Uiso 1 1 calc R U . . .
H321 H 0.9591 0.4044 0.6405 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9378(5) 0.3230(10) 0.7607(4) 0.032(3) Uani 1 1 d . . . . .
H332 H 0.9105 0.3327 0.7836 0.038 Uiso 1 1 calc R U . . .
H331 H 0.9486 0.2387 0.7607 0.038 Uiso 1 1 calc R U . . .
C34 C 0.9961(5) 0.5586(10) 0.7022(5) 0.037(3) Uani 1 1 d . . . . .
H342 H 0.9847 0.5925 0.6720 0.044 Uiso 1 1 calc R U . . .
H341 H 1.0279 0.6042 0.7145 0.044 Uiso 1 1 calc R U . . .
C35 C 1.0260(5) 0.3881(10) 0.7401(5) 0.039(4) Uani 1 1 d . . . . .
H352 H 1.0592 0.4280 0.7530 0.047 Uiso 1 1 calc R U . . .
H351 H 1.0351 0.3035 0.7362 0.047 Uiso 1 1 calc R U . . .
C36 C 0.9708(5) 0.5210(10) 0.7774(4) 0.035(3) Uani 1 1 d . . . . .
H362 H 1.0028 0.5651 0.7903 0.042 Uiso 1 1 calc R U . . .
H361 H 0.9419 0.5294 0.7988 0.042 Uiso 1 1 calc R U . . .
N71 N 0.8534(3) 0.2797(7) 0.6052(3) 0.019(2) Uani 1 1 d . . . . .
N72 N 0.8007(4) 0.4488(8) 0.6502(4) 0.027(2) Uani 1 1 d . . . . .
C701 C 0.8756(5) 0.1932(11) 0.5812(5) 0.039(3) Uani 1 1 d . . . . .
H701 H 0.8763 0.1150 0.5932 0.047 Uiso 1 1 calc R U . . .
C702 C 0.8977(5) 0.2133(11) 0.5398(5) 0.038(3) Uani 1 1 d . . . . .
H702 H 0.9132 0.1497 0.5240 0.045 Uiso 1 1 calc R U . . .
C703 C 0.8970(5) 0.3239(12) 0.5219(5) 0.043(4) Uani 1 1 d . . . . .
H703 H 0.9134 0.3395 0.4941 0.052 Uiso 1 1 calc R U . . .
C704 C 0.8725(5) 0.4124(11) 0.5444(4) 0.033(3) Uani 1 1 d . . . . .
C705 C 0.8668(6) 0.5339(12) 0.5278(5) 0.044(4) Uani 1 1 d . . . . .
H705 H 0.8837 0.5550 0.5008 0.053 Uiso 1 1 calc R U . . .
C706 C 0.8388(5) 0.6173(12) 0.5487(5) 0.044(4) Uani 1 1 d . . . . .
H706 H 0.8356 0.6943 0.5359 0.053 Uiso 1 1 calc R U . . .
C707 C 0.8140(5) 0.5921(11) 0.5897(4) 0.032(3) Uani 1 1 d . . . . .
C708 C 0.7829(5) 0.6709(11) 0.6137(5) 0.042(4) Uani 1 1 d . . . . .
H708 H 0.7759 0.7477 0.6015 0.050 Uiso 1 1 calc R U . . .
C709 C 0.7626(5) 0.6411(11) 0.6536(5) 0.040(4) Uani 1 1 d . . . . .
H709 H 0.7417 0.6962 0.6695 0.049 Uiso 1 1 calc R U . . .
C710 C 0.7728(5) 0.5265(10) 0.6714(4) 0.033(3) Uani 1 1 d . . . . .
H710 H 0.7589 0.5056 0.6997 0.039 Uiso 1 1 calc R U . . .
C711 C 0.8208(5) 0.4790(10) 0.6099(4) 0.028(3) Uani 1 1 d . . . . .
C712 C 0.8493(5) 0.3881(11) 0.5863(4) 0.037(3) Uani 1 1 d . . . . .
RU2 Ru 0.24053(4) 0.25104(8) 0.64426(3) 0.0275(3) Uani 1 1 d . . . . .
CL2 Cl 0.21520(12) 0.2244(3) 0.72235(10) 0.0325(7) Uani 1 1 d . . . . .
P41 P 0.32504(13) 0.3168(3) 0.67355(12) 0.0303(8) Uani 1 1 d . . . . .
N41 N 0.4257(4) 0.2519(9) 0.7093(4) 0.036(3) Uani 1 1 d . . . . .
N42 N 0.3899(4) 0.4390(9) 0.7372(4) 0.037(3) Uani 1 1 d . . . . .
N43 N 0.4221(4) 0.4312(10) 0.6603(4) 0.044(3) Uani 1 1 d . . . . .
C41 C 0.3749(5) 0.2021(11) 0.6927(5) 0.039(3) Uani 1 1 d . . . . .
H412 H 0.3600 0.1544 0.7172 0.047 Uiso 1 1 calc R U . . .
H411 H 0.3810 0.1485 0.6669 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3317(5) 0.4124(10) 0.7239(4) 0.034(3) Uani 1 1 d . . . . .
H422 H 0.3121 0.4874 0.7174 0.041 Uiso 1 1 calc R U . . .
H421 H 0.3151 0.3729 0.7496 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3703(5) 0.3999(12) 0.6376(4) 0.041(4) Uani 1 1 d . . . . .
H432 H 0.3767 0.3518 0.6103 0.049 Uiso 1 1 calc R U . . .
H431 H 0.3517 0.4735 0.6270 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4217(5) 0.3293(11) 0.7494(5) 0.040(4) Uani 1 1 d . . . . .
H442 H 0.4584 0.3517 0.7617 0.048 Uiso 1 1 calc R U . . .
H441 H 0.4039 0.2855 0.7735 0.048 Uiso 1 1 calc R U . . .
C45 C 0.4148(6) 0.5004(12) 0.7019(5) 0.052(4) Uani 1 1 d . . . . .
H452 H 0.4507 0.5286 0.7142 0.062 Uiso 1 1 calc R U . . .
H451 H 0.3927 0.5710 0.6935 0.062 Uiso 1 1 calc R U . . .
C46 C 0.4516(5) 0.3201(12) 0.6754(5) 0.049(4) Uani 1 1 d . . . . .
H462 H 0.4557 0.2694 0.6484 0.059 Uiso 1 1 calc R U . . .
H461 H 0.4884 0.3420 0.6879 0.059 Uiso 1 1 calc R U . . .
P51 P 0.20450(14) 0.4367(3) 0.64059(12) 0.0314(8) Uani 1 1 d . . . . .
N51 N 0.1461(4) 0.6140(8) 0.6809(3) 0.036(3) Uani 1 1 d . . . . .
N52 N 0.2135(4) 0.6815(8) 0.6300(4) 0.034(3) Uani 1 1 d . . . . .
N53 N 0.1292(4) 0.5926(9) 0.5977(4) 0.042(3) Uani 1 1 d . . . . .
C51 C 0.1685(5) 0.4902(10) 0.6899(4) 0.033(3) Uani 1 1 d . . . . .
H512 H 0.1386 0.4355 0.6956 0.039 Uiso 1 1 calc R U . . .
H511 H 0.1938 0.4914 0.7175 0.039 Uiso 1 1 calc R U . . .
C52 C 0.2452(5) 0.5702(10) 0.6307(5) 0.040(3) Uani 1 1 d . . . . .
H522 H 0.2748 0.5757 0.6549 0.047 Uiso 1 1 calc R U . . .
H521 H 0.2619 0.5616 0.6011 0.047 Uiso 1 1 calc R U . . .
C53 C 0.1519(5) 0.4693(10) 0.5960(4) 0.038(3) Uani 1 1 d . . . . .
H532 H 0.1670 0.4574 0.5659 0.045 Uiso 1 1 calc R U . . .
H531 H 0.1220 0.4119 0.5984 0.045 Uiso 1 1 calc R U . . .
C54 C 0.1881(5) 0.6985(9) 0.6720(4) 0.036(3) Uani 1 1 d . . . . .
H542 H 0.1723 0.7790 0.6719 0.043 Uiso 1 1 calc R U . . .
H541 H 0.2164 0.6949 0.6974 0.043 Uiso 1 1 calc R U . . .
C55 C 0.1729(5) 0.6779(11) 0.5915(5) 0.038(3) Uani 1 1 d . . . . .
H552 H 0.1909 0.6570 0.5635 0.046 Uiso 1 1 calc R U . . .
H551 H 0.1570 0.7578 0.5870 0.046 Uiso 1 1 calc R U . . .
C56 C 0.1065(5) 0.6122(11) 0.6420(5) 0.041(4) Uani 1 1 d . . . . .
H562 H 0.0869 0.6886 0.6409 0.050 Uiso 1 1 calc R U . . .
H561 H 0.0798 0.5491 0.6469 0.050 Uiso 1 1 calc R U . . .
P61 P 0.15667(13) 0.1633(3) 0.62199(11) 0.0271(8) Uani 1 1 d . . . . .
N61 N 0.0763(4) 0.0935(9) 0.5579(3) 0.035(3) Uani 1 1 d . . . . .
N62 N 0.0483(4) 0.1286(8) 0.6363(4) 0.031(3) Uani 1 1 d . . . . .
N63 N 0.1015(4) -0.0505(8) 0.6185(4) 0.032(3) Uani 1 1 d . . . . .
C61 C 0.1267(5) 0.1641(10) 0.5638(4) 0.030(3) Uani 1 1 d . . . . .
H612 H 0.1187 0.2468 0.5545 0.036 Uiso 1 1 calc R U . . .
H611 H 0.1533 0.1323 0.5432 0.036 Uiso 1 1 calc R U . . .
C62 C 0.0961(4) 0.2000(10) 0.6521(5) 0.034(3) Uani 1 1 d . . . . .
H622 H 0.1039 0.1868 0.6852 0.041 Uiso 1 1 calc R U . . .
H621 H 0.0876 0.2850 0.6476 0.041 Uiso 1 1 calc R U . . .
C63 C 0.1549(5) 0.0019(10) 0.6309(5) 0.036(3) Uani 1 1 d . . . . .
H632 H 0.1821 -0.0359 0.6124 0.044 Uiso 1 1 calc R U . . .
H631 H 0.1650 -0.0154 0.6634 0.044 Uiso 1 1 calc R U . . .
C64 C 0.0349(5) 0.1397(11) 0.5873(5) 0.043(4) Uani 1 1 d . . . . .
H642 H 0.0288 0.2244 0.5800 0.051 Uiso 1 1 calc R U . . .
H641 H 0.0005 0.0973 0.5796 0.051 Uiso 1 1 calc R U . . .
C65 C 0.0603(5) 0.0004(11) 0.6463(5) 0.041(4) Uani 1 1 d . . . . .
H652 H 0.0727 -0.0076 0.6789 0.050 Uiso 1 1 calc R U . . .
H651 H 0.0265 -0.0457 0.6412 0.050 Uiso 1 1 calc R U . . .
C66 C 0.0864(5) -0.0316(10) 0.5707(5) 0.043(4) Uani 1 1 d . . . . .
H662 H 0.0534 -0.0780 0.5623 0.051 Uiso 1 1 calc R U . . .
H661 H 0.1156 -0.0626 0.5525 0.051 Uiso 1 1 calc R U . . .
N81 N 0.2675(4) 0.2450(8) 0.5799(3) 0.025(2) Uani 1 1 d . . . . .
N82 N 0.2754(4) 0.0774(8) 0.6442(4) 0.028(2) Uani 1 1 d . . . . .
C801 C 0.2664(5) 0.3263(11) 0.5480(5) 0.039(4) Uani 1 1 d . . . . .
H801 H 0.2503 0.4003 0.5544 0.047 Uiso 1 1 calc R U . . .
C802 C 0.2878(5) 0.3109(13) 0.5041(4) 0.043(4) Uani 1 1 d . . . . .
H802 H 0.2852 0.3738 0.4826 0.051 Uiso 1 1 calc R U . . .
C803 C 0.3118(5) 0.2082(11) 0.4930(5) 0.036(3) Uani 1 1 d . . . . .
H803 H 0.3260 0.1957 0.4641 0.043 Uiso 1 1 calc R U . . .
C804 C 0.3142(5) 0.1192(11) 0.5281(4) 0.033(3) Uani 1 1 d . . . . .
C805 C 0.3398(5) 0.0059(12) 0.5202(5) 0.042(4) Uani 1 1 d . . . . .
H805 H 0.3531 -0.0111 0.4914 0.051 Uiso 1 1 calc R U . . .
C806 C 0.3445(5) -0.0737(12) 0.5535(5) 0.044(4) Uani 1 1 d . . . . .
H806 H 0.3625 -0.1459 0.5477 0.052 Uiso 1 1 calc R U . . .
C807 C 0.3247(5) -0.0577(11) 0.5964(5) 0.037(3) Uani 1 1 d . . . . .
C808 C 0.3278(5) -0.1390(10) 0.6335(5) 0.038(3) Uani 1 1 d . . . . .
H808 H 0.3454 -0.2132 0.6307 0.046 Uiso 1 1 calc R U . . .
C809 C 0.3052(5) -0.1090(12) 0.6731(5) 0.039(3) Uani 1 1 d . . . . .
H809 H 0.3069 -0.1626 0.6981 0.046 Uiso 1 1 calc R U . . .
C810 C 0.2800(5) -0.0020(10) 0.6768(4) 0.032(3) Uani 1 1 d . . . . .
H810 H 0.2649 0.0161 0.7049 0.038 Uiso 1 1 calc R U . . .
C811 C 0.2974(5) 0.0538(10) 0.6034(4) 0.030(3) Uani 1 1 d . . . . .
C812 C 0.2924(5) 0.1371(11) 0.5686(4) 0.037(3) Uani 1 1 d . . . . .
CL3 Cl 0.73547(15) 0.3640(3) 0.50489(13) 0.0515(10) Uani 1 1 d . . . . .
CL4 Cl 0.17613(18) 0.0758(3) 0.45700(13) 0.0617(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N71 2.108(9) . ?
RU1 N72 2.147(9) . ?
RU1 P21 2.269(3) . ?
RU1 P11 2.345(3) . ?
RU1 P31 2.353(3) . ?
RU1 CL1 2.439(3) . ?
P11 C11 1.812(11) . ?
P11 C13 1.862(11) . ?
P11 C12 1.866(12) . ?
N11 C11 1.481(13) . ?
N11 C14 1.487(14) . ?
N11 C16 1.489(14) . ?
N12 C14 1.456(14) . ?
N12 C15 1.466(15) . ?
N12 C12 1.477(14) . ?
N13 C16 1.432(14) . ?
N13 C15 1.447(15) . ?
N13 C13 1.465(14) . ?
P21 C23 1.842(11) . ?
P21 C22 1.866(11) . ?
P21 C21 1.878(12) . ?
N21 C24 1.433(15) . ?
N21 C26 1.470(15) . ?
N21 C21 1.516(14) . ?
N22 C22 1.472(14) . ?
N22 C24 1.493(15) . ?
N22 C25 1.493(15) . ?
N23 C25 1.475(14) . ?
N23 C26 1.476(15) . ?
N23 C23 1.488(13) . ?
P31 C31 1.825(11) . ?
P31 C32 1.838(11) . ?
P31 C33 1.894(12) . ?
N31 C34 1.471(14) . ?
N31 C31 1.471(14) . ?
N31 C36 1.497(14) . ?
N32 C35 1.434(15) . ?
N32 C34 1.452(14) . ?
N32 C32 1.512(14) . ?
N33 C36 1.464(14) . ?
N33 C33 1.464(13) . ?
N33 C35 1.473(15) . ?
N71 C701 1.344(14) . ?
N71 C712 1.345(14) . ?
N72 C710 1.302(14) . ?
N72 C711 1.357(14) . ?
C701 C702 1.384(17) . ?
C702 C703 1.357(17) . ?
C703 C704 1.364(17) . ?
C704 C712 1.418(16) . ?
C704 C705 1.461(17) . ?
C705 C706 1.343(17) . ?
C706 C707 1.418(17) . ?
C707 C708 1.396(17) . ?
C707 C711 1.414(16) . ?
C708 C709 1.351(17) . ?
C709 C710 1.412(17) . ?
C711 C712 1.449(16) . ?
RU2 N81 2.049(10) . ?
RU2 N82 2.144(9) . ?
RU2 P51 2.279(3) . ?
RU2 P41 2.333(3) . ?
RU2 P61 2.356(3) . ?
RU2 CL2 2.437(3) . ?
P41 C42 1.829(12) . ?
P41 C43 1.847(12) . ?
P41 C41 1.853(12) . ?
N41 C41 1.434(14) . ?
N41 C46 1.444(16) . ?
N41 C44 1.476(15) . ?
N42 C45 1.422(16) . ?
N42 C42 1.499(14) . ?
N42 C44 1.500(15) . ?
N43 C43 1.451(15) . ?
N43 C45 1.474(16) . ?
N43 C46 1.504(16) . ?
P51 C53 1.823(13) . ?
P51 C52 1.848(12) . ?
P51 C51 1.852(12) . ?
N51 C54 1.450(14) . ?
N51 C56 1.457(16) . ?
N51 C51 1.521(14) . ?
N52 C54 1.434(14) . ?
N52 C55 1.463(15) . ?
N52 C52 1.483(14) . ?
N53 C56 1.467(16) . ?
N53 C55 1.470(15) . ?
N53 C53 1.505(15) . ?
P61 C61 1.819(12) . ?
P61 C62 1.840(11) . ?
P61 C63 1.844(12) . ?
N61 C64 1.479(15) . ?
N61 C66 1.479(15) . ?
N61 C61 1.482(14) . ?
N62 C64 1.461(16) . ?
N62 C62 1.483(14) . ?
N62 C65 1.503(15) . ?
N63 C66 1.445(15) . ?
N63 C65 1.466(14) . ?
N63 C63 1.473(14) . ?
N81 C801 1.309(15) . ?
N81 C812 1.415(15) . ?
N82 C810 1.312(14) . ?
N82 C811 1.375(15) . ?
C801 C802 1.439(17) . ?
C802 C803 1.353(17) . ?
C803 C804 1.438(17) . ?
C804 C812 1.353(16) . ?
C804 C805 1.454(17) . ?
C805 C806 1.326(17) . ?
C806 C807 1.396(17) . ?
C807 C808 1.422(17) . ?
C807 C811 1.451(16) . ?
C808 C809 1.370(17) . ?
C809 C810 1.367(16) . ?
C811 C812 1.390(16) . ?

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
N71 RU1 N72 79.0(4) . . ?
N71 RU1 P21 97.4(2) . . ?
N72 RU1 P21 176.2(3) . . ?
N71 RU1 P11 93.3(2) . . ?
N72 RU1 P11 88.2(3) . . ?
P21 RU1 P11 93.37(12) . . ?
N71 RU1 P31 91.7(3) . . ?
N72 RU1 P31 86.8(3) . . ?
P21 RU1 P31 92.03(12) . . ?
P11 RU1 P31 172.15(12) . . ?
N71 RU1 CL1 169.8(2) . . ?
N72 RU1 CL1 91.4(3) . . ?
P21 RU1 CL1 92.18(12) . . ?
P11 RU1 CL1 89.63(11) . . ?
P31 RU1 CL1 84.46(11) . . ?
C11 P11 C13 98.3(5) . . ?
C11 P11 C12 97.9(6) . . ?
C13 P11 C12 97.4(6) . . ?
C11 P11 RU1 118.9(4) . . ?
C13 P11 RU1 115.6(4) . . ?
C12 P11 RU1 123.8(4) . . ?
C11 N11 C14 110.4(9) . . ?
C11 N11 C16 111.6(9) . . ?
C14 N11 C16 107.5(9) . . ?
C14 N12 C15 110.4(9) . . ?
C14 N12 C12 110.8(9) . . ?
C15 N12 C12 111.8(9) . . ?
C16 N13 C15 106.3(9) . . ?
C16 N13 C13 113.4(9) . . ?
C15 N13 C13 112.0(9) . . ?
N11 C11 P11 113.2(8) . . ?
N12 C12 P11 111.1(8) . . ?
N13 C13 P11 111.7(8) . . ?
N12 C14 N11 112.1(9) . . ?
N13 C15 N12 114.4(10) . . ?
N13 C16 N11 115.2(9) . . ?
C23 P21 C22 97.4(5) . . ?
C23 P21 C21 98.1(6) . . ?
C22 P21 C21 97.3(5) . . ?
C23 P21 RU1 119.1(4) . . ?
C22 P21 RU1 121.9(4) . . ?
C21 P21 RU1 118.1(4) . . ?
C24 N21 C26 108.5(10) . . ?
C24 N21 C21 113.9(10) . . ?
C26 N21 C21 110.8(9) . . ?
C22 N22 C24 110.3(9) . . ?
C22 N22 C25 112.3(10) . . ?
C24 N22 C25 110.4(10) . . ?
C25 N23 C26 110.1(10) . . ?
C25 N23 C23 109.7(9) . . ?
C26 N23 C23 110.0(10) . . ?
N21 C21 P21 109.8(8) . . ?
N22 C22 P21 112.3(8) . . ?
N23 C23 P21 114.2(8) . . ?
N21 C24 N22 113.2(9) . . ?
N23 C25 N22 111.5(10) . . ?
N21 C26 N23 115.0(10) . . ?
C31 P31 C32 96.6(6) . . ?
C31 P31 C33 96.7(5) . . ?
C32 P31 C33 99.0(6) . . ?
C31 P31 RU1 115.3(4) . . ?
C32 P31 RU1 121.6(4) . . ?
C33 P31 RU1 122.1(4) . . ?
C34 N31 C31 109.7(9) . . ?
C34 N31 C36 106.1(9) . . ?
C31 N31 C36 113.0(9) . . ?
C35 N32 C34 107.1(10) . . ?
C35 N32 C32 111.1(9) . . ?
C34 N32 C32 110.2(9) . . ?
C36 N33 C33 111.6(9) . . ?
C36 N33 C35 106.3(9) . . ?
C33 N33 C35 111.2(10) . . ?
N31 C31 P31 114.4(8) . . ?
N32 C32 P31 112.3(8) . . ?
N33 C33 P31 112.5(8) . . ?
N32 C34 N31 115.9(10) . . ?
N32 C35 N33 117.9(10) . . ?
N33 C36 N31 114.0(10) . . ?
C701 N71 C712 117.9(11) . . ?
C701 N71 RU1 129.3(8) . . ?
C712 N71 RU1 112.8(8) . . ?
C710 N72 C711 119.0(10) . . ?
C710 N72 RU1 129.2(9) . . ?
C711 N72 RU1 111.6(7) . . ?
N71 C701 C702 122.7(12) . . ?
C703 C702 C701 119.8(13) . . ?
C702 C703 C704 118.7(13) . . ?
C703 C704 C712 119.9(12) . . ?
C703 C704 C705 124.2(13) . . ?
C712 C704 C705 115.9(12) . . ?
C706 C705 C704 123.1(13) . . ?
C705 C706 C707 121.0(12) . . ?
C708 C707 C711 114.8(12) . . ?
C708 C707 C706 125.8(12) . . ?
C711 C707 C706 119.4(12) . . ?
C709 C708 C707 121.9(12) . . ?
C708 C709 C710 118.8(12) . . ?
N72 C710 C709 121.9(13) . . ?
N72 C711 C707 123.5(11) . . ?
N72 C711 C712 117.3(11) . . ?
C707 C711 C712 119.2(12) . . ?
N71 C712 C704 120.7(11) . . ?
N71 C712 C711 118.2(11) . . ?
C704 C712 C711 121.1(12) . . ?
N81 RU2 N82 79.2(4) . . ?
N81 RU2 P51 97.9(3) . . ?
N82 RU2 P51 177.1(3) . . ?
N81 RU2 P41 90.7(3) . . ?
N82 RU2 P41 86.5(3) . . ?
P51 RU2 P41 93.66(12) . . ?
N81 RU2 P61 93.7(3) . . ?
N82 RU2 P61 87.9(2) . . ?
P51 RU2 P61 92.18(12) . . ?
P41 RU2 P61 172.15(12) . . ?
N81 RU2 CL2 170.2(3) . . ?
N82 RU2 CL2 90.9(3) . . ?
P51 RU2 CL2 91.93(12) . . ?
P41 RU2 CL2 88.46(12) . . ?
P61 RU2 CL2 86.10(11) . . ?
C42 P41 C43 97.8(6) . . ?
C42 P41 C41 98.3(6) . . ?
C43 P41 C41 96.3(6) . . ?
C42 P41 RU2 121.1(4) . . ?
C43 P41 RU2 121.0(4) . . ?
C41 P41 RU2 117.0(4) . . ?
C41 N41 C46 113.2(11) . . ?
C41 N41 C44 113.6(9) . . ?
C46 N41 C44 106.9(10) . . ?
C45 N42 C42 111.3(11) . . ?
C45 N42 C44 109.3(10) . . ?
C42 N42 C44 112.2(9) . . ?
C43 N43 C45 110.9(10) . . ?
C43 N43 C46 109.3(10) . . ?
C45 N43 C46 106.3(11) . . ?
N41 C41 P41 112.5(8) . . ?
N42 C42 P41 111.4(8) . . ?
N43 C43 P41 114.5(9) . . ?
N41 C44 N42 111.2(10) . . ?
N42 C45 N43 115.5(10) . . ?
N41 C46 N43 114.9(10) . . ?
C53 P51 C52 95.4(6) . . ?
C53 P51 C51 97.9(6) . . ?
C52 P51 C51 98.8(6) . . ?
C53 P51 RU2 118.6(4) . . ?
C52 P51 RU2 122.8(4) . . ?
C51 P51 RU2 118.1(4) . . ?
C54 N51 C56 108.7(10) . . ?
C54 N51 C51 112.2(9) . . ?
C56 N51 C51 110.1(10) . . ?
C54 N52 C55 110.5(10) . . ?
C54 N52 C52 111.3(10) . . ?
C55 N52 C52 108.9(10) . . ?
C56 N53 C55 109.9(10) . . ?
C56 N53 C53 109.6(10) . . ?
C55 N53 C53 108.8(10) . . ?
N51 C51 P51 110.7(8) . . ?
N52 C52 P51 113.6(9) . . ?
N53 C53 P51 114.5(9) . . ?
N52 C54 N51 115.4(9) . . ?
N52 C55 N53 113.3(10) . . ?
N51 C56 N53 114.9(10) . . ?
C61 P61 C62 99.0(6) . . ?
C61 P61 C63 97.2(6) . . ?
C62 P61 C63 97.3(5) . . ?
C61 P61 RU2 123.8(4) . . ?
C62 P61 RU2 120.3(4) . . ?
C63 P61 RU2 113.9(4) . . ?
C64 N61 C66 107.6(10) . . ?
C64 N61 C61 110.7(9) . . ?
C66 N61 C61 110.9(10) . . ?
C64 N62 C62 112.8(9) . . ?
C64 N62 C65 107.8(10) . . ?
C62 N62 C65 108.6(9) . . ?
C66 N63 C65 109.9(10) . . ?
C66 N63 C63 110.6(10) . . ?
C65 N63 C63 110.6(9) . . ?
N61 C61 P61 113.3(8) . . ?
N62 C62 P61 112.7(8) . . ?
N63 C63 P61 113.0(8) . . ?
N62 C64 N61 115.0(10) . . ?
N63 C65 N62 113.8(10) . . ?
N63 C66 N61 114.6(10) . . ?
C801 N81 C812 115.2(10) . . ?
C801 N81 RU2 130.0(8) . . ?
C812 N81 RU2 114.8(8) . . ?
C810 N82 C811 118.9(10) . . ?
C810 N82 RU2 129.9(9) . . ?
C811 N82 RU2 111.1(8) . . ?
N81 C801 C802 124.4(12) . . ?
C803 C802 C801 120.9(13) . . ?
C802 C803 C804 115.1(12) . . ?
C812 C804 C803 121.7(12) . . ?
C812 C804 C805 118.3(12) . . ?
C803 C804 C805 120.0(12) . . ?
C806 C805 C804 119.9(13) . . ?
C805 C806 C807 124.0(14) . . ?
C806 C807 C808 127.2(13) . . ?
C806 C807 C811 115.8(13) . . ?
C808 C807 C811 117.1(12) . . ?
C809 C808 C807 119.1(12) . . ?
C810 C809 C808 120.0(13) . . ?
N82 C810 C809 124.4(12) . . ?
N82 C811 C812 119.3(12) . . ?
N82 C811 C807 120.4(11) . . ?
C812 C811 C807 120.2(12) . . ?
C804 C812 C811 121.7(13) . . ?
C804 C812 N81 122.7(12) . . ?
C811 C812 N81 115.4(11) . . ?

_refine_diff_density_max         0.970
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.144



#===END
