# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1486728'

_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_chemical_name_common            timcwbipy
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H43 N4 O2 P2 Ru, F6 P'
_chemical_formula_sum            'C51 H43 F6 N4 O2 P3 Ru'
_chemical_formula_weight         1051.87
_chemical_melting_point          ?
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'
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'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1070(11)
_cell_length_b                   13.7330(7)
_cell_length_c                   14.6080(9)
_cell_angle_alpha                81.323(3)
_cell_angle_beta                 70.114(4)
_cell_angle_gamma                75.816(3)
_cell_volume                     2390.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3005
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3.233
_cell_measurement_wavelength     0.71073
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 6 0.057
-5 0 -6 0.081
3 13 2 0.192
-3 -13 -2 0.171
-7 0 8 0.15
9 0 -10 0.151
-1 2 2 0.175
-13 -9 10 0.145
2 -5 -4 0.181
3 3 -2 0.162
-2 0 -1 0.107
19 1 12 0.091

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18047
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.919
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7990
_reflns_number_total             9744
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         9744
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1031P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P3-F3 \\sim P3-F4 \\sim P3-F5 \\sim P3-F6 \\sim P3-F7 \\sim P3-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8 \\sim F6-F3 \\sim F6-F5
 \\sim F4-F5 \\sim F4-F3
 with sigma of 0.04
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
 P4-F1 \\sim P4-F2 \\sim P4-F11
 with sigma of 0.02
 F1-F2 \\sim F1-F11 \\sim F2-F1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P3 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
P4 \\sim F1 \\sim F2 \\sim F11: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 P3, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P4, F1, F2, F11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: P3(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C132(H132), C6(H6), C112(H112), C232(H232), C212(H212),
 C136(H136), C236(H236), C133(H133), C213(H213), C226(H226), C134(H134),
 C126(H126), C16(H16), C222(H222), C116(H116), C15(H15), C9(H9), C114(H114),
 C216(H216), C235(H235), C8(H8), C233(H233), C234(H234), C123(H123), C125(H125),
  C215(H215), C135(H135), C13(H13), C113(H113), C214(H214), C224(H224),
 C115(H115), C10(H10), C223(H223), C124(H124), C225(H225), C122(H122), C14(H14)
6.b Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.24979(2) 0.24815(2) 0.27463(2) 0.03490(10) Uani 1 1 d . . . . .
P1 P 0.17506(6) 0.36946(5) 0.16617(5) 0.03776(17) Uani 1 1 d . . . . .
P2 P 0.34100(6) 0.12762(5) 0.37527(5) 0.03841(17) Uani 1 1 d . . . . .
O2 O 0.37188(17) 0.04924(16) 0.08946(15) 0.0497(5) Uani 1 1 d . . . . .
O4 O 0.39177(15) 0.31780(15) 0.21725(14) 0.0406(4) Uani 1 1 d . . . . .
N2 N 0.14819(19) 0.31700(18) 0.39743(17) 0.0430(5) Uani 1 1 d . . . . .
N4 N 0.1150(2) 0.18331(19) 0.31154(18) 0.0442(5) Uani 1 1 d . . . . .
N3 N 0.38359(18) 0.18601(17) 0.15377(16) 0.0380(5) Uani 1 1 d . . . . .
N1 N 0.5309(2) 0.1097(2) 0.02838(19) 0.0536(7) Uani 1 1 d . . . . .
H1 H 0.5614 0.0611 -0.0093 0.064 Uiso 1 1 calc R . . . .
C2 C 0.4250(2) 0.1123(2) 0.0913(2) 0.0436(6) Uani 1 1 d . . . . .
C4 C 0.4423(2) 0.2560(2) 0.15076(19) 0.0387(6) Uani 1 1 d . . . . .
C221 C 0.2914(2) 0.1514(2) 0.5051(2) 0.0458(7) Uani 1 1 d . . . . .
C7 C 0.1787(3) 0.3790(2) 0.4410(2) 0.0532(8) Uani 1 1 d . . . . .
H7 H 0.2451 0.4000 0.4091 0.064 Uiso 1 1 calc R . . . .
C131 C 0.1744(3) 0.5026(2) 0.1724(2) 0.0454(7) Uani 1 1 d . . . . .
C111 C 0.2522(3) 0.3472(2) 0.0381(2) 0.0480(7) Uani 1 1 d . . . . .
C121 C 0.0289(3) 0.3802(2) 0.1796(2) 0.0468(7) Uani 1 1 d . . . . .
C5 C 0.5484(2) 0.2578(2) 0.0806(2) 0.0475(7) Uani 1 1 d . . . . .
C231 C 0.3357(2) -0.0054(2) 0.3812(2) 0.0439(6) Uani 1 1 d . . . . .
C132 C 0.2464(3) 0.5292(2) 0.2108(2) 0.0556(8) Uani 1 1 d . . . . .
H132 H 0.2959 0.4794 0.2339 0.067 Uiso 1 1 calc R . . . .
C11 C 0.0511(2) 0.2865(2) 0.4440(2) 0.0512(7) Uani 1 1 d . . . . .
C6 C 0.5895(3) 0.1801(3) 0.0231(2) 0.0570(8) Uani 1 1 d . . . . .
H6 H 0.6604 0.1747 -0.0216 0.068 Uiso 1 1 calc R . . . .
C211 C 0.4900(2) 0.1242(2) 0.3309(2) 0.0480(7) Uani 1 1 d . . . . .
C12 C 0.0302(3) 0.2144(3) 0.3929(2) 0.0527(7) Uani 1 1 d . . . . .
C112 C 0.2516(3) 0.2599(3) 0.0014(2) 0.0628(9) Uani 1 1 d . . . . .
H112 H 0.2068 0.2163 0.0398 0.075 Uiso 1 1 calc R . . . .
C232 C 0.3152(3) -0.0400(3) 0.3054(3) 0.0573(8) Uani 1 1 d . . . . .
H232 H 0.2980 0.0054 0.2562 0.069 Uiso 1 1 calc R . . . .
C212 C 0.5312(3) 0.2066(3) 0.3341(2) 0.0566(8) Uani 1 1 d . . . . .
H212 H 0.4832 0.2628 0.3647 0.068 Uiso 1 1 calc R . . . .
C136 C 0.1029(3) 0.5796(3) 0.1362(3) 0.0590(8) Uani 1 1 d . . . . .
H136 H 0.0549 0.5633 0.1093 0.071 Uiso 1 1 calc R . . . .
C236 C 0.3607(3) -0.0744(2) 0.4541(2) 0.0519(7) Uani 1 1 d . . . . .
H236 H 0.3744 -0.0523 0.5051 0.062 Uiso 1 1 calc R . . . .
C133 C 0.2445(3) 0.6306(3) 0.2149(3) 0.0696(10) Uani 1 1 d . . . . .
H133 H 0.2923 0.6478 0.2415 0.084 Uiso 1 1 calc R . . . .
C213 C 0.6435(3) 0.2067(4) 0.2921(3) 0.0750(11) Uani 1 1 d . . . . .
H213 H 0.6709 0.2610 0.2980 0.090 Uiso 1 1 calc R . . . .
C226 C 0.3443(3) 0.1972(3) 0.5488(3) 0.0622(9) Uani 1 1 d . . . . .
H226 H 0.4129 0.2125 0.5132 0.075 Uiso 1 1 calc R . . . .
C134 C 0.1730(4) 0.7050(3) 0.1801(3) 0.0711(11) Uani 1 1 d . . . . .
H134 H 0.1719 0.7723 0.1835 0.085 Uiso 1 1 calc R . . . .
C126 C -0.0479(3) 0.4159(3) 0.2662(3) 0.0571(8) Uani 1 1 d . . . . .
H126 H -0.0230 0.4290 0.3147 0.069 Uiso 1 1 calc R . . . .
C16 C 0.1011(3) 0.1211(3) 0.2558(3) 0.0556(8) Uani 1 1 d . . . . .
H16 H 0.1582 0.1008 0.1994 0.067 Uiso 1 1 calc R . . . .
C222 C 0.1904(3) 0.1268(3) 0.5618(2) 0.0559(8) Uani 1 1 d . . . . .
H222 H 0.1548 0.0944 0.5341 0.067 Uiso 1 1 calc R . . . .
C116 C 0.3203(3) 0.4088(3) -0.0203(3) 0.0624(9) Uani 1 1 d . . . . .
H116 H 0.3219 0.4673 0.0036 0.075 Uiso 1 1 calc R . . . .
C15 C 0.0035(3) 0.0867(3) 0.2809(3) 0.0752(11) Uani 1 1 d . . . . .
H15 H -0.0045 0.0437 0.2415 0.090 Uiso 1 1 calc R . . . .
C9 C 0.0147(4) 0.3841(3) 0.5774(3) 0.0758(12) Uani 1 1 d . . . . .
H9 H -0.0304 0.4072 0.6377 0.091 Uiso 1 1 calc R . . . .
C114 C 0.3855(4) 0.2997(4) -0.1510(3) 0.0864(14) Uani 1 1 d . . . . .
H114 H 0.4296 0.2841 -0.2140 0.104 Uiso 1 1 calc R . . . .
C51 C 0.6054(3) 0.3425(3) 0.0739(3) 0.0662(10) Uani 1 1 d . . . . .
H51A H 0.5652 0.4038 0.0505 0.099 Uiso 1 1 calc GR . . . .
H51B H 0.6796 0.3274 0.0296 0.099 Uiso 1 1 calc GR . . . .
H51C H 0.6077 0.3504 0.1373 0.099 Uiso 1 1 calc GR . . . .
C216 C 0.5648(3) 0.0424(3) 0.2819(3) 0.0614(9) Uani 1 1 d . . . . .
H216 H 0.5397 -0.0147 0.2800 0.074 Uiso 1 1 calc R . . . .
C235 C 0.3655(3) -0.1759(2) 0.4518(3) 0.0590(8) Uani 1 1 d . . . . .
H235 H 0.3825 -0.2214 0.5011 0.071 Uiso 1 1 calc R . . . .
C8 C 0.1150(3) 0.4129(3) 0.5317(3) 0.0683(10) Uani 1 1 d . . . . .
H8 H 0.1392 0.4542 0.5614 0.082 Uiso 1 1 calc R . . . .
C233 C 0.3203(4) -0.1412(3) 0.3030(3) 0.0711(10) Uani 1 1 d . . . . .
H233 H 0.3070 -0.1636 0.2520 0.085 Uiso 1 1 calc R . . . .
C234 C 0.3452(3) -0.2101(3) 0.3770(3) 0.0653(9) Uani 1 1 d . . . . .
H234 H 0.3481 -0.2783 0.3759 0.078 Uiso 1 1 calc R . . . .
C123 C -0.1240(4) 0.3735(5) 0.1283(4) 0.113(2) Uani 1 1 d . . . . .
H123 H -0.1497 0.3575 0.0816 0.135 Uiso 1 1 calc R . . . .
C125 C -0.1612(3) 0.4322(3) 0.2817(3) 0.0705(10) Uani 1 1 d . . . . .
H125 H -0.2114 0.4577 0.3394 0.085 Uiso 1 1 calc R . . . .
C215 C 0.6752(3) 0.0454(4) 0.2364(3) 0.0775(12) Uani 1 1 d . . . . .
H215 H 0.7233 -0.0084 0.2018 0.093 Uiso 1 1 calc R . . . .
C135 C 0.1027(3) 0.6795(3) 0.1399(3) 0.0684(10) Uani 1 1 d . . . . .
H135 H 0.0550 0.7298 0.1153 0.082 Uiso 1 1 calc R . . . .
C13 C -0.0676(3) 0.1787(3) 0.4207(3) 0.0757(11) Uani 1 1 d . . . . .
H13 H -0.1238 0.1978 0.4780 0.091 Uiso 1 1 calc R . . . .
C113 C 0.3186(4) 0.2376(3) -0.0937(3) 0.0820(13) Uani 1 1 d . . . . .
H113 H 0.3174 0.1793 -0.1181 0.098 Uiso 1 1 calc R . . . .
C214 C 0.7138(3) 0.1273(4) 0.2422(3) 0.0834(14) Uani 1 1 d . . . . .
H214 H 0.7883 0.1289 0.2120 0.100 Uiso 1 1 calc R . . . .
C224 C 0.1948(4) 0.1974(4) 0.7002(3) 0.0851(13) Uani 1 1 d . . . . .
H224 H 0.1623 0.2139 0.7647 0.102 Uiso 1 1 calc R . . . .
C115 C 0.3875(4) 0.3858(4) -0.1148(3) 0.0819(12) Uani 1 1 d . . . . .
H115 H 0.4334 0.4285 -0.1531 0.098 Uiso 1 1 calc R . . . .
C10 C -0.0175(3) 0.3223(3) 0.5339(3) 0.0707(11) Uani 1 1 d . . . . .
H10 H -0.0855 0.3035 0.5639 0.085 Uiso 1 1 calc R . . . .
C223 C 0.1420(3) 0.1495(3) 0.6581(3) 0.0733(11) Uani 1 1 d . . . . .
H223 H 0.0744 0.1327 0.6946 0.088 Uiso 1 1 calc R . . . .
C124 C -0.1985(3) 0.4108(4) 0.2124(3) 0.0794(12) Uani 1 1 d . . . . .
H124 H -0.2742 0.4215 0.2224 0.095 Uiso 1 1 calc R . . . .
C225 C 0.2954(4) 0.2203(4) 0.6457(3) 0.0828(13) Uani 1 1 d . . . . .
H225 H 0.3314 0.2517 0.6740 0.099 Uiso 1 1 calc R . . . .
C122 C -0.0108(4) 0.3588(4) 0.1107(3) 0.0850(14) Uani 1 1 d . . . . .
H122 H 0.0385 0.3344 0.0522 0.102 Uiso 1 1 calc R . . . .
C14 C -0.0810(3) 0.1159(4) 0.3638(4) 0.0834(13) Uani 1 1 d . . . . .
H14 H -0.1468 0.0932 0.3810 0.100 Uiso 1 1 calc R . . . .
P3 P 0.4752(4) -0.4997(3) 0.4712(3) 0.1262(19) Uani 0.5 1 d D U . A -1
F3 F 0.3581(8) -0.4522(9) 0.4771(10) 0.223(4) Uani 0.5 1 d D U . A -1
F4 F 0.5230(10) -0.4265(9) 0.3926(9) 0.193(4) Uani 0.5 1 d D U . A -1
F5 F 0.5861(9) -0.5646(11) 0.4497(12) 0.227(6) Uani 0.5 1 d D U . A -1
F6 F 0.4295(12) -0.5736(11) 0.5522(12) 0.257(7) Uani 0.5 1 d D U . A -1
F7 F 0.4585(12) -0.4117(8) 0.5367(11) 0.200(5) Uani 0.5 1 d D U . A -1
F8 F 0.4663(13) -0.5263(14) 0.3682(9) 0.297(6) Uani 0.5 1 d D U . A -1
P4 P 1.0000 0.0000 0.0000 0.1605(16) Uani 1 2 d DS TU P . .
F1 F 0.8819(7) 0.0212(10) -0.0030(7) 0.328(5) Uani 1 1 d D U . . .
F2 F 1.0403(6) 0.0478(4) -0.1032(3) 0.225(3) Uani 1 1 d D U . . .
F11 F 0.9646(8) 0.0984(4) 0.0435(4) 0.276(4) Uani 1 1 d D U . . .


_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 P1 2.3885(7) . ?
Ru1 P2 2.4128(7) . ?
Ru1 O4 2.1564(18) . ?
Ru1 N2 2.038(2) . ?
Ru1 N4 2.045(2) . ?
Ru1 N3 2.130(2) . ?
Ru1 C4 2.573(3) . ?
P1 C131 1.842(3) . ?
P1 C111 1.831(3) . ?
P1 C121 1.829(3) . ?
P2 C221 1.835(3) . ?
P2 C231 1.832(3) . ?
P2 C211 1.827(3) . ?
O2 C2 1.245(3) . ?
O4 C4 1.279(3) . ?
N2 C7 1.338(4) . ?
N2 C11 1.358(4) . ?
N4 C12 1.360(4) . ?
N4 C16 1.346(4) . ?
N3 C2 1.351(3) . ?
N3 C4 1.359(3) . ?
N1 H1 0.8600 . ?
N1 C2 1.376(4) . ?
N1 C6 1.353(4) . ?
C4 C5 1.422(4) . ?
C221 C226 1.386(4) . ?
C221 C222 1.393(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(4) . ?
C131 C132 1.389(4) . ?
C131 C136 1.400(5) . ?
C111 C112 1.388(4) . ?
C111 C116 1.369(5) . ?
C121 C126 1.390(4) . ?
C121 C122 1.376(5) . ?
C5 C6 1.346(4) . ?
C5 C51 1.505(4) . ?
C231 C232 1.396(4) . ?
C231 C236 1.386(4) . ?
C132 H132 0.9300 . ?
C132 C133 1.396(5) . ?
C11 C12 1.452(5) . ?
C11 C10 1.397(4) . ?
C6 H6 0.9300 . ?
C211 C212 1.381(5) . ?
C211 C216 1.401(5) . ?
C12 C13 1.394(5) . ?
C112 H112 0.9300 . ?
C112 C113 1.400(5) . ?
C232 H232 0.9300 . ?
C232 C233 1.380(5) . ?
C212 H212 0.9300 . ?
C212 C213 1.389(5) . ?
C136 H136 0.9300 . ?
C136 C135 1.380(5) . ?
C236 H236 0.9300 . ?
C236 C235 1.385(5) . ?
C133 H133 0.9300 . ?
C133 C134 1.370(6) . ?
C213 H213 0.9300 . ?
C213 C214 1.363(7) . ?
C226 H226 0.9300 . ?
C226 C225 1.391(5) . ?
C134 H134 0.9300 . ?
C134 C135 1.380(6) . ?
C126 H126 0.9300 . ?
C126 C125 1.389(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.385(5) . ?
C222 H222 0.9300 . ?
C222 C223 1.381(5) . ?
C116 H116 0.9300 . ?
C116 C115 1.396(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.367(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.382(6) . ?
C9 C10 1.349(6) . ?
C114 H114 0.9300 . ?
C114 C113 1.359(6) . ?
C114 C115 1.375(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C216 H216 0.9300 . ?
C216 C215 1.380(5) . ?
C235 H235 0.9300 . ?
C235 C234 1.377(5) . ?
C8 H8 0.9300 . ?
C233 H233 0.9300 . ?
C233 C234 1.397(6) . ?
C234 H234 0.9300 . ?
C123 H123 0.9300 . ?
C123 C124 1.362(7) . ?
C123 C122 1.384(6) . ?
C125 H125 0.9300 . ?
C125 C124 1.358(6) . ?
C215 H215 0.9300 . ?
C215 C214 1.365(7) . ?
C135 H135 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.362(6) . ?
C113 H113 0.9300 . ?
C214 H214 0.9300 . ?
C224 H224 0.9300 . ?
C224 C223 1.387(6) . ?
C224 C225 1.373(6) . ?
C115 H115 0.9300 . ?
C10 H10 0.9300 . ?
C223 H223 0.9300 . ?
C124 H124 0.9300 . ?
C225 H225 0.9300 . ?
C122 H122 0.9300 . ?
C14 H14 0.9300 . ?
P3 F3 1.491(10) . ?
P3 F4 1.480(9) . ?
P3 F5 1.465(11) . ?
P3 F6 1.498(9) . ?
P3 F7 1.582(11) . ?
P3 F8 1.648(11) . ?
P4 F1 1.519(8) 2_755 ?
P4 F1 1.519(8) . ?
P4 F2 1.520(4) 2_755 ?
P4 F2 1.520(4) . ?
P4 F11 1.481(5) 2_755 ?
P4 F11 1.481(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
P1 Ru1 P2 175.04(2) . . ?
P1 Ru1 C4 86.81(6) . . ?
P2 Ru1 C4 88.27(6) . . ?
O4 Ru1 P1 84.81(6) . . ?
O4 Ru1 P2 90.60(6) . . ?
O4 Ru1 C4 29.75(8) . . ?
N2 Ru1 P1 94.58(7) . . ?
N2 Ru1 P2 88.57(7) . . ?
N2 Ru1 O4 107.25(9) . . ?
N2 Ru1 N4 77.92(10) . . ?
N2 Ru1 N3 167.46(9) . . ?
N2 Ru1 C4 136.80(9) . . ?
N4 Ru1 P1 89.93(7) . . ?
N4 Ru1 P2 94.49(7) . . ?
N4 Ru1 O4 172.87(8) . . ?
N4 Ru1 N3 113.74(9) . . ?
N4 Ru1 C4 145.28(9) . . ?
N3 Ru1 P1 90.20(7) . . ?
N3 Ru1 P2 85.95(7) . . ?
N3 Ru1 O4 61.59(8) . . ?
N3 Ru1 C4 31.84(8) . . ?
C131 P1 Ru1 117.43(10) . . ?
C111 P1 Ru1 111.94(10) . . ?
C111 P1 C131 103.18(14) . . ?
C121 P1 Ru1 116.88(10) . . ?
C121 P1 C131 99.53(14) . . ?
C121 P1 C111 106.17(14) . . ?
C221 P2 Ru1 115.04(10) . . ?
C231 P2 Ru1 118.87(10) . . ?
C231 P2 C221 101.72(14) . . ?
C211 P2 Ru1 110.13(10) . . ?
C211 P2 C221 107.21(14) . . ?
C211 P2 C231 102.58(14) . . ?
C4 O4 Ru1 93.48(16) . . ?
C7 N2 Ru1 123.5(2) . . ?
C7 N2 C11 118.8(3) . . ?
C11 N2 Ru1 117.1(2) . . ?
C12 N4 Ru1 116.5(2) . . ?
C16 N4 Ru1 124.2(2) . . ?
C16 N4 C12 118.9(3) . . ?
C2 N3 Ru1 146.34(19) . . ?
C2 N3 C4 121.3(2) . . ?
C4 N3 Ru1 92.38(16) . . ?
C2 N1 H1 118.5 . . ?
C6 N1 H1 118.5 . . ?
C6 N1 C2 123.0(3) . . ?
O2 C2 N3 123.0(3) . . ?
O2 C2 N1 120.7(3) . . ?
N3 C2 N1 116.3(3) . . ?
O4 C4 Ru1 56.76(13) . . ?
O4 C4 N3 112.5(2) . . ?
O4 C4 C5 125.2(3) . . ?
N3 C4 Ru1 55.78(13) . . ?
N3 C4 C5 122.3(2) . . ?
C5 C4 Ru1 178.0(2) . . ?
C226 C221 P2 124.5(2) . . ?
C226 C221 C222 118.0(3) . . ?
C222 C221 P2 117.4(2) . . ?
N2 C7 H7 118.8 . . ?
N2 C7 C8 122.4(3) . . ?
C8 C7 H7 118.8 . . ?
C132 C131 P1 121.1(2) . . ?
C132 C131 C136 118.3(3) . . ?
C136 C131 P1 120.6(2) . . ?
C112 C111 P1 119.5(3) . . ?
C116 C111 P1 121.8(3) . . ?
C116 C111 C112 118.4(3) . . ?
C126 C121 P1 116.5(2) . . ?
C122 C121 P1 125.6(3) . . ?
C122 C121 C126 117.8(3) . . ?
C4 C5 C51 120.3(3) . . ?
C6 C5 C4 114.7(3) . . ?
C6 C5 C51 125.0(3) . . ?
C232 C231 P2 118.9(2) . . ?
C236 C231 P2 122.1(2) . . ?
C236 C231 C232 118.7(3) . . ?
C131 C132 H132 119.9 . . ?
C131 C132 C133 120.2(4) . . ?
C133 C132 H132 119.9 . . ?
N2 C11 C12 113.9(3) . . ?
N2 C11 C10 120.5(3) . . ?
C10 C11 C12 125.6(3) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 N1 122.2(3) . . ?
C5 C6 H6 118.9 . . ?
C212 C211 P2 121.2(3) . . ?
C212 C211 C216 117.6(3) . . ?
C216 C211 P2 120.7(3) . . ?
N4 C12 C11 114.5(3) . . ?
N4 C12 C13 120.6(3) . . ?
C13 C12 C11 124.9(3) . . ?
C111 C112 H112 120.1 . . ?
C111 C112 C113 119.8(4) . . ?
C113 C112 H112 120.1 . . ?
C231 C232 H232 119.7 . . ?
C233 C232 C231 120.6(3) . . ?
C233 C232 H232 119.7 . . ?
C211 C212 H212 119.6 . . ?
C211 C212 C213 120.8(4) . . ?
C213 C212 H212 119.6 . . ?
C131 C136 H136 119.6 . . ?
C135 C136 C131 120.8(4) . . ?
C135 C136 H136 119.6 . . ?
C231 C236 H236 119.7 . . ?
C235 C236 C231 120.7(3) . . ?
C235 C236 H236 119.7 . . ?
C132 C133 H133 119.7 . . ?
C134 C133 C132 120.7(4) . . ?
C134 C133 H133 119.7 . . ?
C212 C213 H213 119.9 . . ?
C214 C213 C212 120.2(4) . . ?
C214 C213 H213 119.9 . . ?
C221 C226 H226 119.8 . . ?
C221 C226 C225 120.4(4) . . ?
C225 C226 H226 119.8 . . ?
C133 C134 H134 120.2 . . ?
C133 C134 C135 119.7(3) . . ?
C135 C134 H134 120.2 . . ?
C121 C126 H126 119.4 . . ?
C125 C126 C121 121.2(3) . . ?
C125 C126 H126 119.4 . . ?
N4 C16 H16 119.3 . . ?
N4 C16 C15 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C221 C222 H222 119.2 . . ?
C223 C222 C221 121.6(4) . . ?
C223 C222 H222 119.2 . . ?
C111 C116 H116 119.3 . . ?
C111 C116 C115 121.5(4) . . ?
C115 C116 H116 119.3 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.1 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.7(3) . . ?
C113 C114 H114 120.3 . . ?
C113 C114 C115 119.4(4) . . ?
C115 C114 H114 120.3 . . ?
C5 C51 H51A 109.5 . . ?
C5 C51 H51B 109.5 . . ?
C5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C211 C216 H216 119.5 . . ?
C215 C216 C211 121.0(4) . . ?
C215 C216 H216 119.5 . . ?
C236 C235 H235 119.7 . . ?
C234 C235 C236 120.6(3) . . ?
C234 C235 H235 119.7 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.5(4) . . ?
C9 C8 H8 120.7 . . ?
C232 C233 H233 119.9 . . ?
C232 C233 C234 120.2(3) . . ?
C234 C233 H233 119.9 . . ?
C235 C234 C233 119.2(3) . . ?
C235 C234 H234 120.4 . . ?
C233 C234 H234 120.4 . . ?
C124 C123 H123 119.3 . . ?
C124 C123 C122 121.5(4) . . ?
C122 C123 H123 119.3 . . ?
C126 C125 H125 120.1 . . ?
C124 C125 C126 119.9(4) . . ?
C124 C125 H125 120.1 . . ?
C216 C215 H215 120.1 . . ?
C214 C215 C216 119.9(4) . . ?
C214 C215 H215 120.1 . . ?
C136 C135 H135 119.9 . . ?
C134 C135 C136 120.3(4) . . ?
C134 C135 H135 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C112 C113 H113 119.4 . . ?
C114 C113 C112 121.2(4) . . ?
C114 C113 H113 119.4 . . ?
C213 C214 C215 120.4(4) . . ?
C213 C214 H214 119.8 . . ?
C215 C214 H214 119.8 . . ?
C223 C224 H224 120.3 . . ?
C225 C224 H224 120.3 . . ?
C225 C224 C223 119.4(4) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 C116 119.8(4) . . ?
C114 C115 H115 120.1 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
C222 C223 C224 119.7(4) . . ?
C222 C223 H223 120.2 . . ?
C224 C223 H223 120.2 . . ?
C123 C124 H124 120.3 . . ?
C125 C124 C123 119.4(4) . . ?
C125 C124 H124 120.3 . . ?
C226 C225 H225 119.5 . . ?
C224 C225 C226 120.9(4) . . ?
C224 C225 H225 119.5 . . ?
C121 C122 C123 120.1(4) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
F3 P3 F6 87.1(7) . . ?
F3 P3 F7 82.2(7) . . ?
F3 P3 F8 76.8(7) . . ?
F4 P3 F3 94.3(7) . . ?
F4 P3 F6 178.2(9) . . ?
F4 P3 F7 81.7(8) . . ?
F4 P3 F8 71.8(8) . . ?
F5 P3 F3 164.8(9) . . ?
F5 P3 F4 88.2(7) . . ?
F5 P3 F6 90.8(8) . . ?
F5 P3 F7 113.1(9) . . ?
F5 P3 F8 89.7(8) . . ?
F6 P3 F7 97.3(9) . . ?
F6 P3 F8 109.7(10) . . ?
F7 P3 F8 144.6(8) . . ?
F1 P4 F1 180.0 . 2_755 ?
F1 P4 F2 88.6(4) . 2_755 ?
F1 P4 F2 88.6(4) 2_755 . ?
F1 P4 F2 91.4(4) . . ?
F1 P4 F2 91.4(4) 2_755 2_755 ?
F2 P4 F2 180.0 . 2_755 ?
F11 P4 F1 95.8(5) 2_755 . ?
F11 P4 F1 84.2(5) 2_755 2_755 ?
F11 P4 F1 84.2(5) . . ?
F11 P4 F1 95.8(5) . 2_755 ?
F11 P4 F2 87.2(3) . 2_755 ?
F11 P4 F2 92.8(3) . . ?
F11 P4 F2 92.8(3) 2_755 2_755 ?
F11 P4 F2 87.2(3) 2_755 . ?
F11 P4 F11 180.0 . 2_755 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1486729'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;

_audit_creation_date             2018-03-21T19:18:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C43 H40 N4 O2 P2 Ru, 3(H2 O)'
_chemical_formula_sum            'C43 H46 N4 O5 P2 Ru'
_chemical_formula_weight         861.85
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.3197(7)
_cell_length_b                   12.5109(7)
_cell_length_c                   19.7938(16)
_cell_angle_alpha                90
_cell_angle_beta                 116.165(3)
_cell_angle_gamma                90
_cell_volume                     4071.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20318
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      26.38
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.077
-1 0 0 0.077
1 -4 -3 0.058
-1 5 2 0.043
-3 -2 8 0.156
2 1 -6 0.194
0 19 1 0.055
5 1 -4 0.12


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
        (1965), 18, 1035-1038
;
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  0.951

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.055541
_diffrn_orient_matrix_ub_12      0.023028
_diffrn_orient_matrix_ub_13      0.00811
_diffrn_orient_matrix_ub_21      -0.0183
_diffrn_orient_matrix_ub_22      0
_diffrn_orient_matrix_ub_23      -0.055648
_diffrn_orient_matrix_ub_31      -0.01671
_diffrn_orient_matrix_ub_32      0.076541
_diffrn_orient_matrix_ub_33      -0.00244
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_number            27984
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.965
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_reflns_Friedel_coverage         0
_reflns_number_total             8240
_reflns_number_gt                5980
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0733P)²+1.5398P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8240
_refine_ls_number_parameters     494
_refine_ls_number_restraints     153
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.059
_refine_ls_wR_factor_ref         0.1555
_refine_ls_wR_factor_gt          0.141
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.052
_refine_special_details          
'The large thermal ellipsoids of phenyl indicate disorder that was not modeled'


#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.71179(2) 1.07872(3) 0.18703(2) 0.06191(14) Uani 1 1 d . . . . .
N1 N 0.7125(3) 0.8507(4) 0.3217(3) 0.0985(13) Uani 1 1 d . . . . .
N2 N 0.65918(17) 1.1128(2) 0.07278(17) 0.0574(6) Uani 1 1 d . . . . .
N3 N 0.6980(2) 0.9106(3) 0.2017(2) 0.0721(7) Uani 1 1 d . . . . .
N4 N 0.58711(19) 1.0838(2) 0.15993(19) 0.0599(6) Uani 1 1 d . . . . .
O2 O 0.73661(19) 1.0230(3) 0.29621(17) 0.0819(7) Uani 1 1 d . . . . .
O4 O 0.65897(19) 0.8007(3) 0.1013(2) 0.0872(9) Uani 1 1 d . . . . .
P1 P 0.72502(6) 1.26127(9) 0.20558(6) 0.0686(3) Uani 1 1 d . . . . .
P2 P 0.84605(7) 1.05037(13) 0.21469(8) 0.0903(4) Uani 1 1 d . . . . .
C2 C 0.7156(3) 0.9257(4) 0.2745(3) 0.0756(9) Uani 1 1 d . . . . .
C4 C 0.6741(3) 0.8148(4) 0.1689(3) 0.0781(11) Uani 1 1 d . . . . .
C5 C 0.6647(3) 0.7321(4) 0.2153(4) 0.0931(15) Uani 1 1 d . . . . .
C6 C 0.6855(4) 0.7555(5) 0.2872(4) 0.1077(19) Uani 1 1 d . . . . .
H6 H 0.680889 0.700642 0.316768 0.129 Uiso 1 1 calc R U . . .
C7 C 0.6967(2) 1.1313(3) 0.0284(2) 0.0645(9) Uani 1 1 d . . . . .
H7 H 0.752515 1.119996 0.048718 0.077 Uiso 1 1 calc R U . . .
C8 C 0.6574(3) 1.1656(4) -0.0446(2) 0.0741(11) Uani 1 1 d . . . . .
H8 H 0.686173 1.177528 -0.072669 0.089 Uiso 1 1 calc R U . . .
C9 C 0.5751(3) 1.1821(4) -0.0757(2) 0.0782(12) Uani 1 1 d . . . . .
H9 H 0.547122 1.207118 -0.124754 0.094 Uiso 1 1 calc R U . . .
C10 C 0.5351(2) 1.1610(3) -0.0331(2) 0.0718(11) Uani 1 1 d . . . . .
H10 H 0.479001 1.16996 -0.053797 0.086 Uiso 1 1 calc R U . . .
C11 C 0.5768(2) 1.1269(3) 0.0398(2) 0.0571(7) Uani 1 1 d . . . . .
C12 C 0.5368(2) 1.1060(3) 0.0883(2) 0.0588(7) Uani 1 1 d . . . . .
C13 C 0.4525(2) 1.1100(3) 0.0627(3) 0.0727(11) Uani 1 1 d . . . . .
H13 H 0.418569 1.126678 0.012793 0.087 Uiso 1 1 calc R U . . .
C14 C 0.4207(3) 1.0889(4) 0.1123(3) 0.0842(13) Uani 1 1 d . . . . .
H14 H 0.364794 1.091894 0.096533 0.101 Uiso 1 1 calc R U . . .
C15 C 0.4716(3) 1.0637(3) 0.1845(3) 0.0862(14) Uani 1 1 d . . . . .
H15 H 0.450547 1.047412 0.218269 0.103 Uiso 1 1 calc R U . . .
C16 C 0.5549(3) 1.0622(3) 0.2081(3) 0.0756(11) Uani 1 1 d . . . . .
H16 H 0.589334 1.045951 0.258016 0.091 Uiso 1 1 calc R U . . .
C51 C 0.6309(4) 0.6259(4) 0.1795(5) 0.134(2) Uani 1 1 d . . . . .
H51A H 0.638836 0.574269 0.217998 0.201 Uiso 1 1 calc R U . . .
H51B H 0.658498 0.602592 0.150621 0.201 Uiso 1 1 calc R U . . .
H51C H 0.573833 0.633021 0.146995 0.201 Uiso 1 1 calc R U . . .
C111 C 0.7761(2) 1.3127(4) 0.3021(3) 0.0802(13) Uani 1 1 d . . . . .
C112 C 0.8089(3) 1.2436(5) 0.3627(3) 0.0910(14) Uani 1 1 d . . . . .
H112 H 0.805762 1.170092 0.354728 0.109 Uiso 1 1 calc R U . . .
C113 C 0.8466(3) 1.2837(6) 0.4354(3) 0.1078(18) Uani 1 1 d . . . . .
H113 H 0.86849 1.237231 0.476126 0.129 Uiso 1 1 calc R U . . .
C114 C 0.8514(3) 1.3919(7) 0.4471(4) 0.115(2) Uani 1 1 d . . . . .
H114 H 0.876877 1.418408 0.495952 0.138 Uiso 1 1 calc R U . . .
C115 C 0.8195(4) 1.4610(6) 0.3883(4) 0.1126(19) Uani 1 1 d . . . . .
H115 H 0.822922 1.534426 0.3964 0.135 Uiso 1 1 calc R U . . .
C116 C 0.7819(3) 1.4200(5) 0.3163(3) 0.1018(17) Uani 1 1 d . . . . .
H116 H 0.759654 1.467123 0.275982 0.122 Uiso 1 1 calc R U . . .
C121 C 0.6250(2) 1.3238(3) 0.1733(2) 0.0657(10) Uani 1 1 d . . . . .
C122 C 0.5844(3) 1.3181(3) 0.2182(3) 0.0789(12) Uani 1 1 d . . . . .
H122 H 0.611621 1.291574 0.26691 0.095 Uiso 1 1 calc R U . . .
C123 C 0.5048(3) 1.3509(4) 0.1923(3) 0.0906(14) Uani 1 1 d . . . . .
H123 H 0.479369 1.346702 0.223795 0.109 Uiso 1 1 calc R U . . .
C124 C 0.4633(3) 1.3893(4) 0.1215(4) 0.1032(17) Uani 1 1 d . . . . .
H124 H 0.409262 1.409887 0.103964 0.124 Uiso 1 1 calc R U . . .
C125 C 0.5013(4) 1.3976(4) 0.0761(4) 0.1014(18) Uani 1 1 d . . . . .
H125 H 0.473234 1.425262 0.027754 0.122 Uiso 1 1 calc R U . . .
C126 C 0.5824(3) 1.3648(3) 0.1013(3) 0.0870(14) Uani 1 1 d . . . . .
H126 H 0.607562 1.370697 0.069681 0.104 Uiso 1 1 calc R U . . .
C131 C 0.7698(3) 1.3430(4) 0.1560(3) 0.0958(15) Uani 1 1 d . . . . .
H13A H 0.750199 1.315593 0.105137 0.115 Uiso 1 1 calc R U . . .
H13B H 0.749248 1.415283 0.152266 0.115 Uiso 1 1 calc R U . . .
C132 C 0.8631(4) 1.3484(6) 0.1908(5) 0.141(3) Uani 1 1 d . . . . .
H13C H 0.883399 1.370374 0.242975 0.169 Uiso 1 1 calc R U . . .
H13D H 0.878415 1.403166 0.164769 0.169 Uiso 1 1 calc R U . . .
C211 C 0.8698(3) 0.9797(4) 0.1459(3) 0.0797(11) Uani 1 1 d . . . . .
C212 C 0.8102(4) 0.9155(4) 0.0922(3) 0.0913(15) Uani 1 1 d . . . . .
H212 H 0.757765 0.917192 0.088354 0.11 Uiso 1 1 calc R U . . .
C213 C 0.8266(5) 0.8488(5) 0.0439(4) 0.122(2) Uani 1 1 d . . . . .
H213 H 0.786572 0.805808 0.008422 0.146 Uiso 1 1 calc R U . . .
C214 C 0.9057(7) 0.8501(7) 0.0516(5) 0.149(3) Uani 1 1 d . . . . .
H214 H 0.918988 0.806967 0.020312 0.179 Uiso 1 1 calc R U . . .
C215 C 0.9643(5) 0.9125(8) 0.1035(5) 0.152(4) Uani 1 1 d . . . . .
H215 H 1.016622 0.911215 0.107055 0.183 Uiso 1 1 calc R U . . .
C216 C 0.9477(3) 0.9773(6) 0.1508(3) 0.114(2) Uani 1 1 d . . . . .
H216 H 0.988466 1.019486 0.186083 0.137 Uiso 1 1 calc R U . . .
C231 C 0.9173(3) 1.1604(7) 0.2485(4) 0.144(2) Uani 1 1 d . . . . .
H23A H 0.910217 1.196937 0.288392 0.173 Uiso 1 1 calc R U . . .
H23B H 0.972245 1.132265 0.269608 0.173 Uiso 1 1 calc R U . . .
C232 C 0.9069(4) 1.2393(8) 0.1879(5) 0.152(3) Uani 1 1 d . . . . .
H23C H 0.875571 1.205745 0.139451 0.182 Uiso 1 1 calc R U . . .
H23D H 0.960135 1.256051 0.191371 0.182 Uiso 1 1 calc R U . . .
O1W O 0.7272(5) 0.6081(5) 0.0750(4) 0.208(3) Uani 1 1 d . . . . .
H1WA H 0.705767 0.66752 0.077205 0.312 Uiso 1 1 d R U . . .
H1WB H 0.775857 0.62044 0.082644 0.312 Uiso 1 1 d R U . . .
O4W O 0.8658(12) 1.6273(15) 0.2007(15) 0.349(14) Uani 0.5 1 d . . P . .
H4WA H 0.854257 1.588293 0.232063 0.524 Uiso 0.5 1 d R U P . .
H4WB H 0.885557 1.590806 0.175163 0.524 Uiso 0.5 1 d R U P . .
O2W O 0.7814(6) 0.9159(8) 0.4658(4) 0.289(5) Uani 1 1 d . . . . .
H2WA H 0.78082 0.917433 0.422591 0.434 Uiso 1 1 d R U . . .
H2WB H 0.737812 0.945002 0.461871 0.434 Uiso 1 1 d R U . . .
O3W O 0.7093(16) 1.0893(13) 0.4324(15) 0.345(14) Uani 0.5 1 d . . P . .
H3WA H 0.70812 1.087512 0.390457 0.517 Uiso 0.5 1 d R U P . .
H3WB H 0.698453 1.151752 0.442147 0.517 Uiso 0.5 1 d R U P . .
C226 C 0.9427(3) 0.9808(6) 0.3658(3) 0.228(6) Uani 1 1 d G . . . .
H226 H 0.953956 1.052947 0.376715 0.273 Uiso 1 1 calc R U . . .
C221 C 0.8935(3) 0.9485(5) 0.2924(3) 0.142(3) Uani 1 1 d G . . . .
C222 C 0.8767(3) 0.8407(5) 0.2760(3) 0.192(5) Uani 1 1 d G . . . .
H222 H 0.843767 0.819122 0.226899 0.23 Uiso 1 1 calc R U . . .
C223 C 0.9092(4) 0.7651(5) 0.3331(4) 0.257(8) Uani 1 1 d G . . . .
H223 H 0.898011 0.692917 0.322141 0.308 Uiso 1 1 calc R U . . .
C224 C 0.9585(4) 0.7973(8) 0.4065(4) 0.298(11) Uani 1 1 d G . . . .
H224 H 0.980228 0.746726 0.44467 0.358 Uiso 1 1 calc R U . . .
C225 C 0.9752(4) 0.9052(8) 0.4228(2) 0.338(13) Uani 1 1 d G . . . .
H225 H 1.008201 0.92674 0.471959 0.406 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N2 2.074(3) . ?
Ru1 N4 2.104(3) . ?
Ru1 O2 2.120(3) . ?
Ru1 N3 2.153(3) . ?
Ru1 P2 2.2994(12) . ?
Ru1 P1 2.3089(12) . ?
N1 C2 1.343(6) . ?
N1 C6 1.353(8) . ?
N2 C7 1.353(5) . ?
N2 C11 1.366(4) . ?
N3 C4 1.341(6) . ?
N3 C2 1.345(6) . ?
N4 C12 1.336(5) . ?
N4 C16 1.351(5) . ?
O2 C2 1.292(5) . ?
O4 C4 1.253(6) . ?
P1 C121 1.828(4) . ?
P1 C111 1.834(4) . ?
P1 C131 1.841(5) . ?
P2 C231 1.810(7) . ?
P2 C211 1.830(5) . ?
P2 C221 1.888(4) . ?
C4 C5 1.444(7) . ?
C5 C6 1.334(8) . ?
C5 C51 1.505(8) . ?
C6 H6 0.93 . ?
C7 C8 1.369(6) . ?
C7 H7 0.93 . ?
C8 C9 1.370(6) . ?
C8 H8 0.93 . ?
C9 C10 1.365(6) . ?
C9 H9 0.93 . ?
C10 C11 1.370(6) . ?
C10 H10 0.93 . ?
C11 C12 1.465(5) . ?
C12 C13 1.398(5) . ?
C13 C14 1.370(6) . ?
C13 H13 0.93 . ?
C14 C15 1.356(7) . ?
C14 H14 0.93 . ?
C15 C16 1.386(6) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C51 H51A 0.96 . ?
C51 H51B 0.96 . ?
C51 H51C 0.96 . ?
C111 C116 1.366(7) . ?
C111 C112 1.383(7) . ?
C112 C113 1.386(7) . ?
C112 H112 0.93 . ?
C113 C114 1.370(9) . ?
C113 H113 0.93 . ?
C114 C115 1.357(9) . ?
C114 H114 0.93 . ?
C115 C116 1.379(7) . ?
C115 H115 0.93 . ?
C116 H116 0.93 . ?
C121 C126 1.386(6) . ?
C121 C122 1.390(6) . ?
C122 C123 1.377(6) . ?
C122 H122 0.93 . ?
C123 C124 1.355(8) . ?
C123 H123 0.93 . ?
C124 C125 1.362(8) . ?
C124 H124 0.93 . ?
C125 C126 1.402(7) . ?
C125 H125 0.93 . ?
C126 H126 0.93 . ?
C131 C132 1.538(8) . ?
C131 H13A 0.97 . ?
C131 H13B 0.97 . ?
C132 C232 1.597(11) . ?
C132 H13C 0.97 . ?
C132 H13D 0.97 . ?
C211 C216 1.386(6) . ?
C211 C212 1.394(7) . ?
C212 C213 1.398(8) . ?
C212 H212 0.93 . ?
C213 C214 1.390(11) . ?
C213 H213 0.93 . ?
C214 C215 1.358(12) . ?
C214 H214 0.93 . ?
C215 C216 1.370(10) . ?
C215 H215 0.93 . ?
C216 H216 0.93 . ?
C231 C232 1.498(10) . ?
C231 H23A 0.97 . ?
C231 H23B 0.97 . ?
C232 H23C 0.97 . ?
C232 H23D 0.97 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8502 . ?
O4W H4WA 0.8854 . ?
O4W H4WB 0.8703 . ?
O2W H2WA 0.85 . ?
O2W H2WB 0.8501 . ?
O3W H3WA 0.8214 . ?
O3W H3WB 0.8489 . ?
C226 C221 1.39 . ?
C226 C225 1.39 . ?
C226 H226 0.93 . ?
C221 C222 1.39 . ?
C222 C223 1.39 . ?
C222 H222 0.93 . ?
C223 C224 1.39 . ?
C223 H223 0.93 . ?
C224 C225 1.39 . ?
C224 H224 0.93 . ?
C225 H225 0.93 . ?

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
N2 Ru1 N4 77.62(12) . . ?
N2 Ru1 O2 165.12(12) . . ?
N4 Ru1 O2 89.46(12) . . ?
N2 Ru1 N3 108.78(13) . . ?
N4 Ru1 N3 83.42(12) . . ?
O2 Ru1 N3 61.77(14) . . ?
N2 Ru1 P2 103.02(9) . . ?
N4 Ru1 P2 172.83(9) . . ?
O2 Ru1 P2 88.88(9) . . ?
N3 Ru1 P2 89.66(10) . . ?
N2 Ru1 P1 86.31(9) . . ?
N4 Ru1 P1 92.09(8) . . ?
O2 Ru1 P1 101.70(10) . . ?
N3 Ru1 P1 162.77(11) . . ?
P2 Ru1 P1 95.08(5) . . ?
C2 N1 C6 112.5(5) . . ?
C7 N2 C11 116.0(3) . . ?
C7 N2 Ru1 128.2(3) . . ?
C11 N2 Ru1 115.6(2) . . ?
C4 N3 C2 121.2(4) . . ?
C4 N3 Ru1 147.2(3) . . ?
C2 N3 Ru1 91.1(3) . . ?
C12 N4 C16 118.7(3) . . ?
C12 N4 Ru1 116.1(2) . . ?
C16 N4 Ru1 125.2(3) . . ?
C2 O2 Ru1 94.1(3) . . ?
C121 P1 C111 100.77(19) . . ?
C121 P1 C131 100.9(2) . . ?
C111 P1 C131 102.6(2) . . ?
C121 P1 Ru1 110.40(12) . . ?
C111 P1 Ru1 118.82(18) . . ?
C131 P1 Ru1 120.30(18) . . ?
C231 P2 C211 105.8(3) . . ?
C231 P2 C221 102.4(4) . . ?
C211 P2 C221 96.0(2) . . ?
C231 P2 Ru1 119.5(2) . . ?
C211 P2 Ru1 118.56(16) . . ?
C221 P2 Ru1 110.98(15) . . ?
O2 C2 N1 121.7(5) . . ?
O2 C2 N3 112.6(4) . . ?
N1 C2 N3 125.7(5) . . ?
O2 C2 Ru1 55.7(2) . . ?
N1 C2 Ru1 174.6(3) . . ?
N3 C2 Ru1 57.2(2) . . ?
O4 C4 N3 120.9(4) . . ?
O4 C4 C5 123.1(5) . . ?
N3 C4 C5 116.0(5) . . ?
C6 C5 C4 117.6(5) . . ?
C6 C5 C51 124.2(6) . . ?
C4 C5 C51 118.3(6) . . ?
C5 C6 N1 126.9(5) . . ?
C5 C6 H6 116.5 . . ?
N1 C6 H6 116.5 . . ?
N2 C7 C8 124.0(4) . . ?
N2 C7 H7 118 . . ?
C8 C7 H7 118 . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N2 C11 C10 122.0(3) . . ?
N2 C11 C12 115.5(3) . . ?
C10 C11 C12 122.5(3) . . ?
N4 C12 C13 121.7(4) . . ?
N4 C12 C11 115.0(3) . . ?
C13 C12 C11 123.2(4) . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N4 C16 C15 121.2(4) . . ?
N4 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C5 C51 H51A 109.5 . . ?
C5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C116 C111 C112 118.1(5) . . ?
C116 C111 P1 121.1(4) . . ?
C112 C111 P1 120.8(4) . . ?
C111 C112 C113 120.0(6) . . ?
C111 C112 H112 120 . . ?
C113 C112 H112 120 . . ?
C114 C113 C112 120.0(6) . . ?
C114 C113 H113 120 . . ?
C112 C113 H113 120 . . ?
C115 C114 C113 120.8(5) . . ?
C115 C114 H114 119.6 . . ?
C113 C114 H114 119.6 . . ?
C114 C115 C116 118.6(6) . . ?
C114 C115 H115 120.7 . . ?
C116 C115 H115 120.7 . . ?
C111 C116 C115 122.4(6) . . ?
C111 C116 H116 118.8 . . ?
C115 C116 H116 118.8 . . ?
C126 C121 C122 117.2(4) . . ?
C126 C121 P1 122.8(4) . . ?
C122 C121 P1 119.4(3) . . ?
C123 C122 C121 121.6(5) . . ?
C123 C122 H122 119.2 . . ?
C121 C122 H122 119.2 . . ?
C124 C123 C122 120.6(6) . . ?
C124 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
C123 C124 C125 119.6(5) . . ?
C123 C124 H124 120.2 . . ?
C125 C124 H124 120.2 . . ?
C124 C125 C126 120.7(5) . . ?
C124 C125 H125 119.6 . . ?
C126 C125 H125 119.6 . . ?
C121 C126 C125 120.2(5) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 H126 119.9 . . ?
C132 C131 P1 117.0(5) . . ?
C132 C131 H13A 108 . . ?
P1 C131 H13A 108 . . ?
C132 C131 H13B 108 . . ?
P1 C131 H13B 108 . . ?
H13A C131 H13B 107.3 . . ?
C131 C132 C232 115.0(5) . . ?
C131 C132 H13C 108.5 . . ?
C232 C132 H13C 108.5 . . ?
C131 C132 H13D 108.5 . . ?
C232 C132 H13D 108.5 . . ?
H13C C132 H13D 107.5 . . ?
C216 C211 C212 118.5(5) . . ?
C216 C211 P2 122.2(5) . . ?
C212 C211 P2 118.8(3) . . ?
C211 C212 C213 122.2(6) . . ?
C211 C212 H212 118.9 . . ?
C213 C212 H212 118.9 . . ?
C214 C213 C212 116.5(7) . . ?
C214 C213 H213 121.7 . . ?
C212 C213 H213 121.7 . . ?
C215 C214 C213 121.8(7) . . ?
C215 C214 H214 119.1 . . ?
C213 C214 H214 119.1 . . ?
C214 C215 C216 121.2(7) . . ?
C214 C215 H215 119.4 . . ?
C216 C215 H215 119.4 . . ?
C215 C216 C211 119.8(7) . . ?
C215 C216 H216 120.1 . . ?
C211 C216 H216 120.1 . . ?
C232 C231 P2 112.9(5) . . ?
C232 C231 H23A 109 . . ?
P2 C231 H23A 109 . . ?
C232 C231 H23B 109 . . ?
P2 C231 H23B 109 . . ?
H23A C231 H23B 107.8 . . ?
C231 C232 C132 115.0(7) . . ?
C231 C232 H23C 108.5 . . ?
C132 C232 H23C 108.5 . . ?
C231 C232 H23D 108.5 . . ?
C132 C232 H23D 108.5 . . ?
H23C C232 H23D 107.5 . . ?
H1WA O1W H1WB 107.7 . . ?
H4WA O4W H4WB 114 . . ?
H2WA O2W H2WB 107.7 . . ?
H3WA O3W H3WB 110.5 . . ?
C221 C226 C225 120 . . ?
C221 C226 H226 120 . . ?
C225 C226 H226 120 . . ?
C226 C221 C222 120 . . ?
C226 C221 P2 120.6(3) . . ?
C222 C221 P2 119.4(3) . . ?
C223 C222 C221 120 . . ?
C223 C222 H222 120 . . ?
C221 C222 H222 120 . . ?
C222 C223 C224 120 . . ?
C222 C223 H223 120 . . ?
C224 C223 H223 120 . . ?
C225 C224 C223 120 . . ?
C225 C224 H224 120 . . ?
C223 C224 H224 120 . . ?
C224 C225 C226 120 . . ?
C224 C225 H225 120 . . ?
C226 C225 H225 120 . . ?

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
Ru1 O2 C2 N1 -174.4(4) . . . . ?
Ru1 O2 C2 N3 5.5(4) . . . . ?
C6 N1 C2 O2 177.0(4) . . . . ?
C6 N1 C2 N3 -2.9(7) . . . . ?
C4 N3 C2 O2 -179.3(4) . . . . ?
Ru1 N3 C2 O2 -5.4(4) . . . . ?
C4 N3 C2 N1 0.6(7) . . . . ?
Ru1 N3 C2 N1 174.5(4) . . . . ?
C4 N3 C2 Ru1 -173.9(4) . . . . ?
C2 N3 C4 O4 -178.9(4) . . . . ?
Ru1 N3 C4 O4 12.5(8) . . . . ?
C2 N3 C4 C5 3.1(6) . . . . ?
Ru1 N3 C4 C5 -165.6(4) . . . . ?
O4 C4 C5 C6 177.6(5) . . . . ?
N3 C4 C5 C6 -4.3(7) . . . . ?
O4 C4 C5 C51 -3.3(7) . . . . ?
N3 C4 C5 C51 174.7(5) . . . . ?
C4 C5 C6 N1 2.2(9) . . . . ?
C51 C5 C6 N1 -176.7(5) . . . . ?
C2 N1 C6 C5 1.3(8) . . . . ?
C11 N2 C7 C8 2.2(6) . . . . ?
Ru1 N2 C7 C8 -171.9(3) . . . . ?
N2 C7 C8 C9 -0.4(6) . . . . ?
C7 C8 C9 C10 -1.6(6) . . . . ?
C8 C9 C10 C11 1.7(6) . . . . ?
C7 N2 C11 C10 -2.1(5) . . . . ?
Ru1 N2 C11 C10 172.8(3) . . . . ?
C7 N2 C11 C12 179.6(3) . . . . ?
Ru1 N2 C11 C12 -5.5(4) . . . . ?
C9 C10 C11 N2 0.2(6) . . . . ?
C9 C10 C11 C12 178.4(4) . . . . ?
C16 N4 C12 C13 1.7(5) . . . . ?
Ru1 N4 C12 C13 178.9(3) . . . . ?
C16 N4 C12 C11 -179.1(3) . . . . ?
Ru1 N4 C12 C11 -1.9(4) . . . . ?
N2 C11 C12 N4 4.9(5) . . . . ?
C10 C11 C12 N4 -173.4(3) . . . . ?
N2 C11 C12 C13 -176.0(3) . . . . ?
C10 C11 C12 C13 5.7(6) . . . . ?
N4 C12 C13 C14 -1.1(6) . . . . ?
C11 C12 C13 C14 179.8(4) . . . . ?
C12 C13 C14 C15 -0.7(7) . . . . ?
C13 C14 C15 C16 1.7(7) . . . . ?
C12 N4 C16 C15 -0.6(6) . . . . ?
Ru1 N4 C16 C15 -177.6(3) . . . . ?
C14 C15 C16 N4 -1.1(7) . . . . ?
C121 P1 C111 C116 -56.0(4) . . . . ?
C131 P1 C111 C116 47.8(5) . . . . ?
Ru1 P1 C111 C116 -176.7(3) . . . . ?
C121 P1 C111 C112 123.1(4) . . . . ?
C131 P1 C111 C112 -133.1(4) . . . . ?
Ru1 P1 C111 C112 2.4(4) . . . . ?
C116 C111 C112 C113 -0.2(7) . . . . ?
P1 C111 C112 C113 -179.3(4) . . . . ?
C111 C112 C113 C114 -0.2(8) . . . . ?
C112 C113 C114 C115 0.2(8) . . . . ?
C113 C114 C115 C116 0.1(9) . . . . ?
C112 C111 C116 C115 0.5(8) . . . . ?
P1 C111 C116 C115 179.6(4) . . . . ?
C114 C115 C116 C111 -0.4(9) . . . . ?
C111 P1 C121 C126 140.5(4) . . . . ?
C131 P1 C121 C126 35.2(4) . . . . ?
Ru1 P1 C121 C126 -93.1(3) . . . . ?
C111 P1 C121 C122 -48.3(4) . . . . ?
C131 P1 C121 C122 -153.6(3) . . . . ?
Ru1 P1 C121 C122 78.1(3) . . . . ?
C126 C121 C122 C123 0.6(6) . . . . ?
P1 C121 C122 C123 -171.1(3) . . . . ?
C121 C122 C123 C124 0.5(7) . . . . ?
C122 C123 C124 C125 -1.4(8) . . . . ?
C123 C124 C125 C126 1.3(8) . . . . ?
C122 C121 C126 C125 -0.7(6) . . . . ?
P1 C121 C126 C125 170.7(3) . . . . ?
C124 C125 C126 C121 -0.2(7) . . . . ?
C121 P1 C131 C132 155.6(4) . . . . ?
C111 P1 C131 C132 51.8(5) . . . . ?
Ru1 P1 C131 C132 -82.8(4) . . . . ?
P1 C131 C132 C232 68.3(7) . . . . ?
C231 P2 C211 C216 29.7(5) . . . . ?
C221 P2 C211 C216 -75.0(5) . . . . ?
Ru1 P2 C211 C216 167.2(4) . . . . ?
C231 P2 C211 C212 -158.3(4) . . . . ?
C221 P2 C211 C212 97.0(4) . . . . ?
Ru1 P2 C211 C212 -20.9(4) . . . . ?
C216 C211 C212 C213 0.4(7) . . . . ?
P2 C211 C212 C213 -171.9(4) . . . . ?
C211 C212 C213 C214 -0.5(8) . . . . ?
C212 C213 C214 C215 0.3(11) . . . . ?
C213 C214 C215 C216 0.0(13) . . . . ?
C214 C215 C216 C211 0.0(11) . . . . ?
C212 C211 C216 C215 -0.2(8) . . . . ?
P2 C211 C216 C215 171.9(5) . . . . ?
C211 P2 C231 C232 63.5(6) . . . . ?
C221 P2 C231 C232 163.5(5) . . . . ?
Ru1 P2 C231 C232 -73.4(6) . . . . ?
P2 C231 C232 C132 104.4(7) . . . . ?
C131 C132 C232 C231 -81.2(8) . . . . ?
C225 C226 C221 C222 0 . . . . ?
C225 C226 C221 P2 178.0(3) . . . . ?
C231 P2 C221 C226 27.5(4) . . . . ?
C211 P2 C221 C226 135.1(3) . . . . ?
Ru1 P2 C221 C226 -101.1(3) . . . . ?
C231 P2 C221 C222 -154.5(3) . . . . ?
C211 P2 C221 C222 -46.8(3) . . . . ?
Ru1 P2 C221 C222 76.9(3) . . . . ?
C226 C221 C222 C223 0 . . . . ?
P2 C221 C222 C223 -178.0(3) . . . . ?
C221 C222 C223 C224 0 . . . . ?
C222 C223 C224 C225 0 . . . . ?
C223 C224 C225 C226 0 . . . . ?
C221 C226 C225 C224 0 . . . . ?

