# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_11032
_database_code_depnum_ccdc_archive 'CCDC 2000312'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2020-04-30 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;

_audit_creation_date             2020-04-30T14:39:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C51 H45 Cl2 F6 N3 O2.50 P3 Ru'
_chemical_formula_moiety         '2(C51 H44 Cl2 N3 O2 P2 Ru), 2(F6 P), H2 O'
_chemical_formula_weight         1118.78

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.821(3)
_cell_length_b                   17.342(3)
_cell_length_c                   18.540(3)
_cell_angle_alpha                106.108(2)
_cell_angle_beta                 107.431(2)
_cell_angle_gamma                90.415(3)
_cell_volume                     4933.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      1.2
_cell_measurement_theta_max      26.0
_cell_measurement_reflns_used    19383


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

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.094
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             2276
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow


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

_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.947

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         1\mS
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 66.67
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_number            36957
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.204
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             19383
_reflns_number_gt                17620
_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_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

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

_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+4.8388P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         19383
_refine_ls_number_parameters     1283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.071
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
#                   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'
F F 0.0171 0.0103 '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'

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
Ru2 Ru 0.15478(2) 0.19562(2) -0.08503(2) 0.01397(4) Uani 1 1 d . . . . .
Ru1 Ru 0.36094(2) -0.22210(2) -0.42918(2) 0.01357(4) Uani 1 1 d . . . . .
P3 P 0.20690(3) 0.11061(3) -0.01481(3) 0.01626(10) Uani 1 1 d . . . . .
P2 P 0.50222(3) -0.18450(3) -0.38703(3) 0.01639(10) Uani 1 1 d . . . . .
P4 P 0.03711(3) 0.11068(3) -0.16392(3) 0.01680(10) Uani 1 1 d . . . . .
P1 P 0.34011(3) -0.19247(3) -0.54319(3) 0.01964(10) Uani 1 1 d . . . . .
Cl4 Cl -0.01985(4) 0.58454(3) -0.19119(4) 0.03482(12) Uani 1 1 d . . . . .
Cl1 Cl 0.33083(4) -0.25256(4) -0.02407(3) 0.03777(13) Uani 1 1 d . . . . .
P6 P 0.53940(3) 0.32728(3) -0.20560(3) 0.02541(12) Uani 1 1 d . . . . .
Cl2 Cl 0.33941(4) -0.42483(3) -0.31275(3) 0.03179(12) Uani 1 1 d . . . . .
P5 P 0.15304(4) 0.30940(4) -0.55882(4) 0.03086(13) Uani 1 1 d . . . . .
Cl3 Cl 0.18691(4) 0.35258(4) -0.24663(4) 0.03837(13) Uani 1 1 d . . . . .
O4 O 0.08387(8) 0.26873(8) -0.02083(8) 0.0174(3) Uani 1 1 d . . . . .
O2 O 0.33782(8) -0.11753(8) -0.34544(8) 0.0174(3) Uani 1 1 d . . . . .
O1 O 0.36904(8) -0.22610(8) -0.30943(7) 0.0163(3) Uani 1 1 d . . . . .
F8 F 0.55037(10) 0.28406(10) -0.13779(9) 0.0497(4) Uani 1 1 d . . . . .
O3 O 0.09162(8) 0.29240(8) -0.12800(8) 0.0187(3) Uani 1 1 d . . . . .
F10 F 0.49515(10) 0.24429(9) -0.26923(9) 0.0450(4) Uani 1 1 d . . . . .
F9 F 0.45058(10) 0.35065(9) -0.19765(11) 0.0536(4) Uani 1 1 d . . . . .
F13 F 0.52854(11) 0.36842(11) -0.27425(10) 0.0558(4) Uani 1 1 d . . . . .
F11 F 0.62780(9) 0.30201(12) -0.21317(11) 0.0583(5) Uani 1 1 d . . . . .
N3 N 0.23544(9) -0.26715(10) -0.45716(9) 0.0171(3) Uani 1 1 d . . . . .
F12 F 0.58375(13) 0.40896(10) -0.14108(10) 0.0649(5) Uani 1 1 d . . . . .
N6 N 0.25826(10) 0.28335(9) -0.02611(9) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.36325(10) -0.34053(10) -0.48859(9) 0.0178(3) Uani 1 1 d . . . . .
N5 N 0.23332(10) 0.15796(9) -0.15238(9) 0.0174(3) Uani 1 1 d . . . . .
N4 N 0.07356(10) 0.44296(10) -0.16234(9) 0.0206(3) Uani 1 1 d . . . . .
H4 H 0.077602 0.395513 -0.16924 0.031 Uiso 1 1 d R U . . .
N1 N 0.32812(10) -0.27335(10) -0.18982(10) 0.0215(3) Uani 1 1 d . . . . .
H1 H 0.349092 -0.274728 -0.226058 0.032 Uiso 1 1 d R U . . .
O1W O 0.41374(11) 0.36235(13) -0.43180(11) 0.0514(5) Uani 1 1 d . . . . .
H1WA H 0.364766 0.360147 -0.446073 0.077 Uiso 1 1 d R U . . .
H1WB H 0.424588 0.357222 -0.385864 0.077 Uiso 1 1 d R U . . .
C20 C 0.22058(12) -0.34824(12) -0.48818(11) 0.0195(4) Uani 1 1 d . . . . .
C211 C 0.56456(12) -0.25389(11) -0.33923(11) 0.0179(4) Uani 1 1 d . . . . .
C28 C 0.10959(12) 0.48797(11) -0.08217(11) 0.0195(4) Uani 1 1 d . . . . .
C3 C 0.24519(12) -0.16810(12) -0.22395(11) 0.0210(4) Uani 1 1 d . . . . .
C27 C 0.08932(12) 0.46077(11) -0.02466(11) 0.0181(4) Uani 1 1 d . . . . .
C321 C 0.18571(12) 0.12175(12) 0.07848(11) 0.0207(4) Uani 1 1 d . . . . .
C46 C 0.31907(12) 0.27752(11) -0.06093(11) 0.0193(4) Uani 1 1 d . . . . .
C19 C 0.29200(12) -0.38944(12) -0.50472(11) 0.0203(4) Uani 1 1 d . . . . .
C221 C 0.53308(11) -0.08862(12) -0.30806(12) 0.0197(4) Uani 1 1 d . . . . .
C212 C 0.52566(12) -0.31180(12) -0.31820(11) 0.0213(4) Uani 1 1 d . . . . .
H212 H 0.467651 -0.316975 -0.330959 0.026 Uiso 1 1 calc R U . . .
C32 C 0.12934(12) 0.50073(12) 0.05464(12) 0.0216(4) Uani 1 1 d . . . . .
H32 H 0.117454 0.482139 0.093118 0.026 Uiso 1 1 calc R U . . .
C421 C 0.01420(12) 0.10202(12) -0.26949(11) 0.0211(4) Uani 1 1 d . . . . .
C45 C 0.30539(12) 0.20738(12) -0.13128(12) 0.0201(4) Uani 1 1 d . . . . .
C25 C 0.06751(11) 0.31239(11) -0.06701(11) 0.0175(4) Uani 1 1 d . . . . .
C312 C 0.36697(12) 0.18261(13) 0.07978(12) 0.0229(4) Uani 1 1 d . . . . .
H312 H 0.340272 0.214214 0.113067 0.027 Uiso 1 1 calc R U . . .
C2 C 0.32356(12) -0.12100(11) -0.22038(11) 0.0195(4) Uani 1 1 d . . . . .
H2A H 0.313933 -0.064804 -0.214299 0.023 Uiso 1 1 calc R U . . .
H2B H 0.369597 -0.123742 -0.175057 0.023 Uiso 1 1 calc R U . . .
C31 C 0.18650(13) 0.56759(13) 0.07763(12) 0.0249(4) Uani 1 1 d . . . . .
H31 H 0.213514 0.593035 0.130972 0.03 Uiso 1 1 calc R U . . .
C216 C 0.65163(12) -0.24884(12) -0.32119(12) 0.0232(4) Uani 1 1 d . . . . .
H216 H 0.678663 -0.21144 -0.335668 0.028 Uiso 1 1 calc R U . . .
C29 C 0.16516(13) 0.55671(12) -0.05891(12) 0.0247(4) Uani 1 1 d . . . . .
H29 H 0.176881 0.576195 -0.096946 0.03 Uiso 1 1 calc R U . . .
C225 C 0.55821(13) -0.01593(14) -0.17064(13) 0.0289(5) Uani 1 1 d . . . . .
H225 H 0.56317 -0.016397 -0.119444 0.035 Uiso 1 1 calc R U . . .
C8 C 0.16733(13) -0.14037(12) -0.24791(13) 0.0256(4) Uani 1 1 d . . . . .
H8 H 0.163395 -0.093392 -0.263121 0.031 Uiso 1 1 calc R U . . .
C23 C 0.09313(13) -0.25990(14) -0.45931(13) 0.0288(5) Uani 1 1 d . . . . .
H23 H 0.050871 -0.22871 -0.44889 0.035 Uiso 1 1 calc R U . . .
C33 C 0.08218(13) 0.46894(12) -0.22505(11) 0.0228(4) Uani 1 1 d . . . . .
C116 C 0.17325(12) -0.25014(14) -0.63105(12) 0.0242(4) Uani 1 1 d . . . . .
H116 H 0.159373 -0.201783 -0.602766 0.029 Uiso 1 1 calc R U . . .
C41 C 0.22015(12) 0.09216(11) -0.21542(11) 0.0203(4) Uani 1 1 d . . . . .
H41 H 0.171845 0.05752 -0.23008 0.024 Uiso 1 1 calc R U . . .
C215 C 0.69809(13) -0.29913(13) -0.28186(12) 0.0268(4) Uani 1 1 d . . . . .
H215 H 0.756006 -0.295143 -0.27007 0.032 Uiso 1 1 calc R U . . .
C44 C 0.36202(14) 0.19123(13) -0.17377(13) 0.0283(5) Uani 1 1 d . . . . .
H44 H 0.410357 0.225974 -0.158558 0.034 Uiso 1 1 calc R U . . .
C26 C 0.02596(12) 0.38820(11) -0.04831(12) 0.0191(4) Uani 1 1 d . . . . .
H26A H 0.003635 0.389824 -0.005415 0.023 Uiso 1 1 calc R U . . .
H26B H -0.020124 0.389365 -0.094251 0.023 Uiso 1 1 calc R U . . .
C115 C 0.11054(13) -0.31014(14) -0.68221(12) 0.0278(5) Uani 1 1 d . . . . .
H115 H 0.054727 -0.301698 -0.687967 0.033 Uiso 1 1 calc R U . . .
C1 C 0.34571(11) -0.15552(11) -0.29473(11) 0.0162(4) Uani 1 1 d . . . . .
C231 C 0.55558(12) -0.17310(14) -0.45736(12) 0.0254(4) Uani 1 1 d . . . . .
H23A H 0.606698 -0.137597 -0.427967 0.03 Uiso 1 1 calc R U . . .
H23B H 0.571521 -0.225399 -0.481098 0.03 Uiso 1 1 calc R U . . .
C431 C 0.03168(13) 0.00413(12) -0.16575(12) 0.0245(4) Uani 1 1 d . . . . .
H43A H -0.026872 -0.015698 -0.181444 0.029 Uiso 1 1 calc R U . . .
H43B H 0.054091 -0.025981 -0.206526 0.029 Uiso 1 1 calc R U . . .
C4 C 0.24995(13) -0.24129(12) -0.20521(12) 0.0218(4) Uani 1 1 d . . . . .
C311 C 0.32082(12) 0.11938(12) 0.01447(11) 0.0203(4) Uani 1 1 d . . . . .
C226 C 0.54034(12) -0.08780(12) -0.23133(12) 0.0226(4) Uani 1 1 d . . . . .
H226 H 0.533133 -0.136119 -0.220427 0.027 Uiso 1 1 calc R U . . .
C10 C 0.34678(13) -0.34144(13) -0.08756(13) 0.0274(4) Uani 1 1 d . . . . .
C18 C 0.28764(14) -0.47250(13) -0.53732(12) 0.0276(4) Uani 1 1 d . . . . .
H18 H 0.239968 -0.505017 -0.544667 0.033 Uiso 1 1 calc R U . . .
C24 C 0.17260(12) -0.22432(13) -0.44334(12) 0.0225(4) Uani 1 1 d . . . . .
H24 H 0.183013 -0.16858 -0.422213 0.027 Uiso 1 1 calc R U . . .
C331 C 0.17599(15) 0.00259(12) -0.06333(13) 0.0290(5) Uani 1 1 d . . . . .
H33A H 0.19438 -0.014413 -0.109676 0.035 Uiso 1 1 calc R U . . .
H33B H 0.202699 -0.027758 -0.02741 0.035 Uiso 1 1 calc R U . . .
C9 C 0.33991(12) -0.34333(12) -0.16497(12) 0.0222(4) Uani 1 1 d . . . . .
C49 C 0.39585(13) 0.39777(13) 0.03546(13) 0.0278(5) Uani 1 1 d . . . . .
H49 H 0.442046 0.436092 0.056325 0.033 Uiso 1 1 calc R U . . .
C48 C 0.38907(13) 0.33371(13) -0.03070(13) 0.0253(4) Uani 1 1 d . . . . .
H48 H 0.430795 0.328227 -0.054729 0.03 Uiso 1 1 calc R U . . .
C14 C 0.35063(13) -0.41677(13) -0.21432(12) 0.0249(4) Uani 1 1 d . . . . .
C50 C 0.33297(13) 0.40418(12) 0.07031(12) 0.0258(4) Uani 1 1 d . . . . .
H50 H 0.335949 0.447096 0.114536 0.031 Uiso 1 1 calc R U . . .
C322 C 0.12543(13) 0.16922(13) 0.09960(13) 0.0261(4) Uani 1 1 d . . . . .
H322 H 0.095498 0.197973 0.066598 0.031 Uiso 1 1 calc R U . . .
C214 C 0.65886(13) -0.35506(13) -0.26010(12) 0.0263(4) Uani 1 1 d . . . . .
H214 H 0.690368 -0.388173 -0.233167 0.032 Uiso 1 1 calc R U . . .
C30 C 0.20304(13) 0.59617(13) 0.02049(13) 0.0271(4) Uani 1 1 d . . . . .
H30 H 0.239856 0.642223 0.035521 0.033 Uiso 1 1 calc R U . . .
C213 C 0.57243(13) -0.36180(13) -0.27846(12) 0.0253(4) Uani 1 1 d . . . . .
H213 H 0.545819 -0.399691 -0.264213 0.03 Uiso 1 1 calc R U . . .
C426 C -0.03795(13) 0.03765(15) -0.32825(13) 0.0298(5) Uani 1 1 d . . . . .
H426 H -0.062241 -0.002037 -0.314336 0.036 Uiso 1 1 calc R U . . .
C6 C 0.10132(14) -0.25021(13) -0.22575(15) 0.0336(5) Uani 1 1 d . . . . .
H6 H 0.053725 -0.276533 -0.224269 0.04 Uiso 1 1 calc R U . . .
C114 C 0.13039(14) -0.38219(15) -0.72457(13) 0.0309(5) Uani 1 1 d . . . . .
H114 H 0.088101 -0.42205 -0.758711 0.037 Uiso 1 1 calc R U . . .
C5 C 0.17792(14) -0.28029(13) -0.20401(14) 0.0290(5) Uani 1 1 d . . . . .
H5 H 0.181391 -0.327043 -0.18842 0.035 Uiso 1 1 calc R U . . .
C7 C 0.09516(14) -0.18114(13) -0.24969(15) 0.0317(5) Uani 1 1 d . . . . .
H7 H 0.043296 -0.162241 -0.266772 0.038 Uiso 1 1 calc R U . . .
C11 C 0.36552(14) -0.40803(15) -0.06012(14) 0.0321(5) Uani 1 1 d . . . . .
H11 H 0.370512 -0.404959 -0.008042 0.038 Uiso 1 1 calc R U . . .
C15 C 0.42667(13) -0.37499(13) -0.51166(11) 0.0225(4) Uani 1 1 d . . . . .
H15 H 0.474793 -0.342266 -0.50262 0.027 Uiso 1 1 calc R U . . .
C425 C -0.05390(15) 0.03243(16) -0.40767(13) 0.0375(6) Uani 1 1 d . . . . .
H425 H -0.088655 -0.010828 -0.446531 0.045 Uiso 1 1 calc R U . . .
C51 C 0.26571(12) 0.34556(12) 0.03809(12) 0.0212(4) Uani 1 1 d . . . . .
H51 H 0.223944 0.349502 0.061983 0.025 Uiso 1 1 calc R U . . .
C21 C 0.14142(13) -0.38743(14) -0.50598(13) 0.0278(5) Uani 1 1 d . . . . .
H21 H 0.131766 -0.443154 -0.527687 0.033 Uiso 1 1 calc R U . . .
C422 C 0.04944(13) 0.16098(13) -0.29197(12) 0.0245(4) Uani 1 1 d . . . . .
H422 H 0.084179 0.204448 -0.253413 0.029 Uiso 1 1 calc R U . . .
C42 C 0.27418(14) 0.07339(13) -0.25928(13) 0.0260(4) Uani 1 1 d . . . . .
H42 H 0.262181 0.027365 -0.302459 0.031 Uiso 1 1 calc R U . . .
C113 C 0.21356(14) -0.39487(15) -0.71602(12) 0.0306(5) Uani 1 1 d . . . . .
H113 H 0.22707 -0.443531 -0.744126 0.037 Uiso 1 1 calc R U . . .
C326 C 0.22925(13) 0.07844(14) 0.12816(13) 0.0284(5) Uani 1 1 d . . . . .
H326 H 0.269419 0.046209 0.114284 0.034 Uiso 1 1 calc R U . . .
C43 C 0.34659(14) 0.12388(14) -0.23829(14) 0.0320(5) Uani 1 1 d . . . . .
H43 H 0.384007 0.112609 -0.267092 0.038 Uiso 1 1 calc R U . . .
C325 C 0.21305(15) 0.08309(16) 0.19837(13) 0.0345(5) Uani 1 1 d . . . . .
H325 H 0.242252 0.053857 0.231217 0.041 Uiso 1 1 calc R U . . .
C324 C 0.15384(14) 0.13089(15) 0.21947(13) 0.0335(5) Uani 1 1 d . . . . .
H324 H 0.143488 0.13433 0.26675 0.04 Uiso 1 1 calc R U . . .
C323 C 0.10985(15) 0.17369(14) 0.17033(14) 0.0327(5) Uani 1 1 d . . . . .
H323 H 0.069642 0.205661 0.184497 0.039 Uiso 1 1 calc R U . . .
C224 C 0.56869(14) 0.05664(14) -0.18608(15) 0.0342(5) Uani 1 1 d . . . . .
H224 H 0.580087 0.104913 -0.145525 0.041 Uiso 1 1 calc R U . A 1
C112 C 0.27677(13) -0.33511(14) -0.66559(12) 0.0270(5) Uani 1 1 d . . . . .
H112 H 0.332383 -0.343658 -0.660852 0.032 Uiso 1 1 calc R U . . .
C411 C -0.06063(12) 0.14293(12) -0.14650(12) 0.0207(4) Uani 1 1 d . . . . .
C13 C 0.36921(14) -0.48404(14) -0.18851(15) 0.0318(5) Uani 1 1 d . . . . .
H13 H 0.376564 -0.531961 -0.222766 0.038 Uiso 1 1 calc R U . . .
C122 C 0.31613(14) -0.03169(14) -0.47576(15) 0.0320(5) Uani 1 1 d . . . . .
H122 H 0.337568 -0.042217 -0.427409 0.038 Uiso 1 1 calc R U . . .
C17 C 0.35409(15) -0.50655(14) -0.55872(13) 0.0322(5) Uani 1 1 d . . . . .
H17 H 0.352207 -0.562076 -0.579936 0.039 Uiso 1 1 calc R U . . .
C222 C 0.54424(15) -0.01509(14) -0.32275(15) 0.0330(5) Uani 1 1 d . . . . .
H222 H 0.539651 -0.014254 -0.373772 0.04 Uiso 1 1 calc R U . B 1
C12 C 0.37664(14) -0.47891(15) -0.11122(15) 0.0351(5) Uani 1 1 d . . . . .
H12 H 0.389317 -0.523748 -0.093245 0.042 Uiso 1 1 calc R U . . .
C424 C -0.01849(15) 0.09098(16) -0.42906(13) 0.0345(5) Uani 1 1 d . . . . .
H424 H -0.029368 0.087089 -0.482236 0.041 Uiso 1 1 calc R U . . .
C22 C 0.07746(13) -0.34267(15) -0.49104(13) 0.0314(5) Uani 1 1 d . . . . .
H22 H 0.024413 -0.36798 -0.502234 0.038 Uiso 1 1 calc R U . . .
C423 C 0.03311(14) 0.15542(14) -0.37167(13) 0.0304(5) Uani 1 1 d . . . . .
H423 H 0.056904 0.194988 -0.386124 0.036 Uiso 1 1 calc R U . . .
C37 C 0.03883(17) 0.55003(15) -0.31593(14) 0.0383(6) Uani 1 1 d . . . . .
H37 H 0.008368 0.590839 -0.330492 0.046 Uiso 1 1 calc R U . . .
C111 C 0.25759(12) -0.26267(13) -0.62217(11) 0.0226(4) Uani 1 1 d . . . . .
C16 C 0.42356(14) -0.45643(13) -0.54799(12) 0.0287(5) Uani 1 1 d . . . . .
H16 H 0.467695 -0.477401 -0.565083 0.034 Uiso 1 1 calc R U . . .
C121 C 0.30739(12) -0.09243(14) -0.54520(13) 0.0269(5) Uani 1 1 d . . . . .
C38 C 0.03837(14) 0.53082(13) -0.24818(13) 0.0276(4) Uani 1 1 d . . . . .
C316 C 0.36227(15) 0.07215(15) -0.03372(13) 0.0326(5) Uani 1 1 d . . . . .
H316 H 0.332618 0.029499 -0.076975 0.039 Uiso 1 1 calc R U . . .
C313 C 0.45224(13) 0.19835(15) 0.09510(14) 0.0328(5) Uani 1 1 d . . . . .
H313 H 0.48241 0.240627 0.138496 0.039 Uiso 1 1 calc R U . . .
C332 C 0.07746(17) -0.01535(14) -0.08865(14) 0.0378(6) Uani 1 1 d . . . . .
H33C H 0.063763 -0.071852 -0.095333 0.045 Uiso 1 1 calc R U . . .
H33D H 0.057645 0.01634 -0.046621 0.045 Uiso 1 1 calc R U . . .
C131 C 0.42753(13) -0.19753(16) -0.58331(12) 0.0296(5) Uani 1 1 d . . . . .
H13A H 0.442982 -0.252343 -0.594879 0.035 Uiso 1 1 calc R U . . .
H13B H 0.410102 -0.183383 -0.632444 0.035 Uiso 1 1 calc R U . . .
C132 C 0.50479(14) -0.13959(16) -0.52448(14) 0.0350(5) Uani 1 1 d . . . . .
H13C H 0.541147 -0.129246 -0.553366 0.042 Uiso 1 1 calc R U . . .
H13D H 0.485993 -0.088583 -0.501374 0.042 Uiso 1 1 calc R U . . .
C34 C 0.12875(14) 0.42928(13) -0.27280(13) 0.0288(5) Uani 1 1 d . . . . .
C414 C -0.20968(15) 0.19262(15) -0.12044(18) 0.0426(7) Uani 1 1 d . . . . .
H41A H -0.25743 0.211354 -0.108879 0.051 Uiso 0.52(3) 1 d R U P C .
H41B H -0.261063 0.206064 -0.11403 0.051 Uiso 0.48(3) 1 d R U P . .
C416 C -0.1053(8) 0.1992(8) -0.1862(8) 0.0184(19) Uani 0.52(3) 1 d . . P C 1
H41C H -0.084091 0.217785 -0.219918 0.022 Uiso 0.52(3) 1 d R U P C 1
C223 C 0.56210(17) 0.05665(14) -0.26180(17) 0.0413(6) Uani 1 1 d . . . D 1
H223 H 0.569682 0.105141 -0.272272 0.05 Uiso 1 1 calc R U . D 1
C415 C -0.1779(11) 0.2237(10) -0.1746(11) 0.027(2) Uani 0.52(3) 1 d . . P C 1
H41D H -0.207 0.259106 -0.200043 0.032 Uiso 0.52(3) 1 d R U P C 1
C315 C 0.44803(16) 0.08845(19) -0.01749(16) 0.0456(7) Uani 1 1 d . . . . .
H315 H 0.475415 0.056584 -0.049984 0.055 Uiso 1 1 d R U . . .
C36 C 0.08463(19) 0.50827(16) -0.36117(14) 0.0440(7) Uani 1 1 d . . . . .
H36 H 0.084764 0.520769 -0.40678 0.053 Uiso 1 1 calc R U . . .
C35 C 0.13067(17) 0.44776(15) -0.33986(14) 0.0384(6) Uani 1 1 d . . . . .
H35 H 0.162309 0.420098 -0.370285 0.046 Uiso 1 1 calc R U . . .
C125 C 0.25269(15) 0.0021(2) -0.6174(2) 0.0549(9) Uani 1 1 d . . . . .
H125 H 0.231317 0.013477 -0.665282 0.066 Uiso 1 1 calc R U . . .
C123 C 0.29310(16) 0.04515(16) -0.47753(19) 0.0439(6) Uani 1 1 d . . . . .
H123 H 0.299693 0.085412 -0.43043 0.053 Uiso 1 1 calc R U . . .
C314 C 0.49267(14) 0.15170(19) 0.04637(16) 0.0435(7) Uani 1 1 d . . . . .
H314 H 0.5498 0.16285 0.056533 0.052 Uiso 1 1 calc R U . . .
C126 C 0.27578(14) -0.07532(17) -0.61732(16) 0.0398(6) Uani 1 1 d . . . . .
H126 H 0.270161 -0.114853 -0.664665 0.048 Uiso 1 1 calc R U . . .
C124 C 0.26091(16) 0.06156(19) -0.5481(2) 0.0513(8) Uani 1 1 d . . . . .
H124 H 0.244772 0.112519 -0.549277 0.062 Uiso 1 1 d R U . . .
C412 C -0.0978(10) 0.1135(7) -0.1024(11) 0.044(3) Uani 0.52(3) 1 d . . P C .
H41E H -0.071561 0.076254 -0.078008 0.053 Uiso 0.52(3) 1 d R U P . .
C413 C -0.1729(11) 0.1393(8) -0.0915(13) 0.056(4) Uani 0.52(3) 1 d . . P C .
H41G H -0.195772 0.117646 -0.060644 0.067 Uiso 0.52(3) 1 d R U P . .
C41A C -0.1135(11) 0.1759(9) -0.1917(10) 0.027(3) Uani 0.48(3) 1 d . . P C .
H416 H -0.102123 0.18292 -0.235621 0.032 Uiso 0.48(3) 1 d R U P . .
C41B C -0.1897(13) 0.2017(11) -0.1774(13) 0.031(3) Uani 0.48(3) 1 d . . P C .
H415 H -0.225566 0.225883 -0.211619 0.037 Uiso 0.48(3) 1 d R U P . .
C41C C -0.1490(7) 0.1595(9) -0.0623(6) 0.039(2) Uani 0.48(3) 1 d . . P C .
H41H H -0.160294 0.155315 -0.01737 0.047 Uiso 0.48(3) 1 d R U P . .
C41D C -0.0757(7) 0.1348(9) -0.0766(6) 0.033(2) Uani 0.48(3) 1 d . . P C .
H41F H -0.036604 0.114122 -0.041274 0.039 Uiso 0.48(3) 1 d R U P . .
F1 F 0.10709(12) 0.38977(11) -0.53566(11) 0.0603(5) Uani 1 1 d . . . . .
F2 F 0.20128(13) 0.23340(11) -0.58173(13) 0.0693(5) Uani 1 1 d . . . . .
F3 F 0.12029(19) 0.27797(16) -0.49838(15) 0.0606(7) Uani 0.75 1 d . . P E .
F4 F 0.1827(2) 0.34907(16) -0.61639(16) 0.0625(8) Uani 0.75 1 d . . P E .
F5 F 0.23121(13) 0.35759(16) -0.48603(15) 0.0599(6) Uani 0.75 1 d . . P E .
F6 F 0.07140(17) 0.27154(17) -0.63016(16) 0.0733(8) Uani 0.75 1 d . . P E .
F4A F 0.2226(7) 0.3516(6) -0.5773(5) 0.0625(8) Uani 0.25 1 d . . P E 2
F2A F 0.0994(7) 0.2557(6) -0.5360(6) 0.0693(5) Uani 0.25 1 d . . P E 2
F6A F 0.1078(5) 0.2939(5) -0.6482(5) 0.0733(8) Uani 0.25 1 d . . P E 2
F3A F 0.2167(6) 0.3164(5) -0.4738(4) 0.0606(7) Uani 0.25 1 d . . P E 2



#----------------------------------------------------------------------------#
#                   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
Ru2 N5 2.0686(16) . ?
Ru2 N6 2.1067(16) . ?
Ru2 O4 2.1170(13) . ?
Ru2 O3 2.2003(13) . ?
Ru2 P3 2.2442(5) . ?
Ru2 P4 2.2924(5) . ?
Ru2 C25 2.5157(19) . ?
Ru1 N2 2.0504(16) . ?
Ru1 N3 2.1051(15) . ?
Ru1 O2 2.1586(13) . ?
Ru1 O1 2.2039(13) . ?
Ru1 P1 2.2397(6) . ?
Ru1 P2 2.2947(6) . ?
Ru1 C1 2.5303(19) . ?
P3 C311 1.821(2) . ?
P3 C321 1.828(2) . ?
P3 C331 1.833(2) . ?
P2 C221 1.833(2) . ?
P2 C211 1.840(2) . ?
P2 C231 1.8403(19) . ?
P4 C411 1.831(2) . ?
P4 C431 1.840(2) . ?
P4 C421 1.840(2) . ?
P1 C111 1.823(2) . ?
P1 C131 1.829(2) . ?
P1 C121 1.831(2) . ?
Cl4 C38 1.741(2) . ?
Cl1 C10 1.738(2) . ?
P6 F12 1.5822(16) . ?
P6 F11 1.5885(16) . ?
P6 F9 1.5892(15) . ?
P6 F13 1.5901(15) . ?
P6 F10 1.5917(15) . ?
P6 F8 1.6007(15) . ?
Cl2 C14 1.743(2) . ?
P5 F2A 1.515(10) . ?
P5 F4A 1.546(9) . ?
P5 F6A 1.547(9) . ?
P5 F6 1.576(2) . ?
P5 F2 1.5771(18) . ?
P5 F3A 1.589(8) . ?
P5 F5 1.595(2) . ?
P5 F3 1.600(2) . ?
P5 F4 1.607(2) . ?
P5 F1 1.6146(18) . ?
Cl3 C34 1.748(2) . ?
O4 C25 1.266(2) . ?
O2 C1 1.267(2) . ?
O1 C1 1.270(2) . ?
O3 C25 1.274(2) . ?
N3 C24 1.343(3) . ?
N3 C20 1.353(3) . ?
N6 C51 1.339(3) . ?
N6 C46 1.354(2) . ?
N2 C15 1.349(3) . ?
N2 C19 1.369(2) . ?
N5 C41 1.348(3) . ?
N5 C45 1.368(2) . ?
N4 C33 1.402(2) . ?
N4 C28 1.413(2) . ?
N4 H4 0.8036 . ?
N1 C9 1.408(3) . ?
N1 C4 1.412(3) . ?
N1 H1 0.8424 . ?
O1W H1WA 0.7833 . ?
O1W H1WB 0.8459 . ?
C20 C21 1.394(3) . ?
C20 C19 1.469(3) . ?
C211 C212 1.396(3) . ?
C211 C216 1.398(3) . ?
C28 C29 1.392(3) . ?
C28 C27 1.403(3) . ?
C3 C8 1.387(3) . ?
C3 C4 1.403(3) . ?
C3 C2 1.520(3) . ?
C27 C32 1.389(3) . ?
C27 C26 1.519(3) . ?
C321 C322 1.389(3) . ?
C321 C326 1.392(3) . ?
C46 C48 1.391(3) . ?
C46 C45 1.473(3) . ?
C19 C18 1.391(3) . ?
C221 C226 1.387(3) . ?
C221 C222 1.398(3) . ?
C212 C213 1.389(3) . ?
C212 H212 0.93 . ?
C32 C31 1.384(3) . ?
C32 H32 0.93 . ?
C421 C426 1.393(3) . ?
C421 C422 1.395(3) . ?
C45 C44 1.392(3) . ?
C25 C26 1.498(3) . ?
C312 C313 1.386(3) . ?
C312 C311 1.400(3) . ?
C312 H312 0.93 . ?
C2 C1 1.500(3) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C31 C30 1.383(3) . ?
C31 H31 0.93 . ?
C216 C215 1.387(3) . ?
C216 H216 0.93 . ?
C29 C30 1.384(3) . ?
C29 H29 0.93 . ?
C225 C224 1.387(3) . ?
C225 C226 1.387(3) . ?
C225 H225 0.93 . ?
C8 C7 1.388(3) . ?
C8 H8 0.93 . ?
C23 C24 1.380(3) . ?
C23 C22 1.382(3) . ?
C23 H23 0.93 . ?
C33 C34 1.398(3) . ?
C33 C38 1.399(3) . ?
C116 C115 1.390(3) . ?
C116 C111 1.404(3) . ?
C116 H116 0.93 . ?
C41 C42 1.376(3) . ?
C41 H41 0.93 . ?
C215 C214 1.381(3) . ?
C215 H215 0.93 . ?
C44 C43 1.377(3) . ?
C44 H44 0.93 . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C115 C114 1.381(3) . ?
C115 H115 0.93 . ?
C231 C132 1.545(3) . ?
C231 H23A 0.97 . ?
C231 H23B 0.97 . ?
C431 C332 1.537(3) . ?
C431 H43A 0.97 . ?
C431 H43B 0.97 . ?
C4 C5 1.392(3) . ?
C311 C316 1.389(3) . ?
C226 H226 0.93 . ?
C10 C11 1.388(3) . ?
C10 C9 1.396(3) . ?
C18 C17 1.379(3) . ?
C18 H18 0.93 . ?
C24 H24 0.93 . ?
C331 C332 1.584(3) . ?
C331 H33A 0.97 . ?
C331 H33B 0.97 . ?
C9 C14 1.395(3) . ?
C49 C48 1.382(3) . ?
C49 C50 1.386(3) . ?
C49 H49 0.93 . ?
C48 H48 0.93 . ?
C14 C13 1.383(3) . ?
C50 C51 1.383(3) . ?
C50 H50 0.93 . ?
C322 C323 1.394(3) . ?
C322 H322 0.93 . ?
C214 C213 1.386(3) . ?
C214 H214 0.93 . ?
C30 H30 0.93 . ?
C213 H213 0.93 . ?
C426 C425 1.392(3) . ?
C426 H426 0.93 . ?
C6 C5 1.382(3) . ?
C6 C7 1.383(3) . ?
C6 H6 0.93 . ?
C114 C113 1.386(3) . ?
C114 H114 0.93 . ?
C5 H5 0.93 . ?
C7 H7 0.93 . ?
C11 C12 1.381(4) . ?
C11 H11 0.93 . ?
C15 C16 1.379(3) . ?
C15 H15 0.93 . ?
C425 C424 1.378(4) . ?
C425 H425 0.93 . ?
C51 H51 0.93 . ?
C21 C22 1.381(3) . ?
C21 H21 0.93 . ?
C422 C423 1.395(3) . ?
C422 H422 0.93 . ?
C42 C43 1.383(3) . ?
C42 H42 0.93 . ?
C113 C112 1.389(3) . ?
C113 H113 0.93 . ?
C326 C325 1.389(3) . ?
C326 H326 0.93 . ?
C43 H43 0.93 . ?
C325 C324 1.377(4) . ?
C325 H325 0.93 . ?
C324 C323 1.381(3) . ?
C324 H324 0.93 . ?
C323 H323 0.93 . ?
C224 C223 1.375(4) . ?
C224 H224 0.93 . ?
C112 C111 1.389(3) . ?
C112 H112 0.93 . ?
C411 C41A 1.283(17) . ?
C411 C412 1.361(11) . ?
C411 C41D 1.436(11) . ?
C411 C416 1.462(13) . ?
C13 C12 1.378(3) . ?
C13 H13 0.93 . ?
C122 C121 1.386(3) . ?
C122 C123 1.397(3) . ?
C122 H122 0.93 . ?
C17 C16 1.382(3) . ?
C17 H17 0.93 . ?
C222 C223 1.388(3) . ?
C222 H222 0.93 . ?
C12 H12 0.93 . ?
C424 C423 1.381(3) . ?
C424 H424 0.93 . ?
C22 H22 0.93 . ?
C423 H423 0.93 . ?
C37 C36 1.371(4) . ?
C37 C38 1.388(3) . ?
C37 H37 0.93 . ?
C16 H16 0.93 . ?
C121 C126 1.398(3) . ?
C316 C315 1.392(3) . ?
C316 H316 0.93 . ?
C313 C314 1.380(4) . ?
C313 H313 0.93 . ?
C332 H33C 0.97 . ?
C332 H33D 0.97 . ?
C131 C132 1.553(3) . ?
C131 H13A 0.97 . ?
C131 H13B 0.97 . ?
C132 H13C 0.97 . ?
C132 H13D 0.97 . ?
C34 C35 1.376(3) . ?
C414 C41B 1.25(2) . ?
C414 C413 1.270(15) . ?
C414 C415 1.485(18) . ?
C414 C41C 1.491(12) . ?
C414 H41A 0.93 . ?
C414 H41B 0.9298 . ?
C416 C415 1.35(2) . ?
C416 C41B 1.48(3) . ?
C416 H41C 0.9299 . ?
C416 H416 0.8984 . ?
C223 H223 0.93 . ?
C415 C41A 1.43(3) . ?
C415 H41D 0.93 . ?
C415 H415 0.8944 . ?
C315 C314 1.380(4) . ?
C315 H315 0.9303 . ?
C36 C35 1.384(4) . ?
C36 H36 0.93 . ?
C35 H35 0.93 . ?
C125 C124 1.373(5) . ?
C125 C126 1.400(4) . ?
C125 H125 0.93 . ?
C123 C124 1.368(4) . ?
C123 H123 0.93 . ?
C314 H314 0.93 . ?
C126 H126 0.93 . ?
C124 H124 0.9303 . ?
C412 C41D 0.546(13) . ?
C412 C413 1.394(15) . ?
C412 C41C 1.412(16) . ?
C412 H41E 0.9301 . ?
C412 H41F 1.2808 . ?
C413 C41C 0.582(16) . ?
C413 C41D 1.581(16) . ?
C413 H41G 0.9301 . ?
C413 H41H 1.2739 . ?
C41A C41B 1.43(3) . ?
C41A H41C 1.1874 . ?
C41A H416 0.93 . ?
C41B H41D 1.1893 . ?
C41B H415 0.93 . ?
C41C C41D 1.384(17) . ?
C41C H41G 1.0803 . ?
C41C H41H 0.9303 . ?
C41D H41E 1.0118 . ?
C41D H41F 0.9299 . ?
F3 F2A 0.679(10) . ?
F3 F3A 1.629(9) . ?
F4 F4A 0.816(9) . ?
F4 F6A 1.441(9) . ?
F5 F3A 0.862(7) . ?
F5 F4A 1.629(8) . ?
F6 F6A 0.911(9) . ?
F6 F2A 1.766(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ru2 N6 78.36(6) . . ?
N5 Ru2 O4 162.21(5) . . ?
N6 Ru2 O4 89.57(6) . . ?
N5 Ru2 O3 104.91(5) . . ?
N6 Ru2 O3 84.86(5) . . ?
O4 Ru2 O3 60.53(5) . . ?
N5 Ru2 P3 89.37(4) . . ?
N6 Ru2 P3 94.30(4) . . ?
O4 Ru2 P3 104.69(4) . . ?
O3 Ru2 P3 165.17(4) . . ?
N5 Ru2 P4 99.21(5) . . ?
N6 Ru2 P4 170.99(4) . . ?
O4 Ru2 P4 90.68(4) . . ?
O3 Ru2 P4 87.43(4) . . ?
P3 Ru2 P4 94.35(2) . . ?
N5 Ru2 C25 134.15(6) . . ?
N6 Ru2 C25 85.32(6) . . ?
O4 Ru2 C25 30.18(5) . . ?
O3 Ru2 C25 30.41(5) . . ?
P3 Ru2 C25 134.76(5) . . ?
P4 Ru2 C25 90.39(4) . . ?
N2 Ru1 N3 78.81(6) . . ?
N2 Ru1 O2 160.16(5) . . ?
N3 Ru1 O2 88.19(6) . . ?
N2 Ru1 O1 103.21(5) . . ?
N3 Ru1 O1 83.67(5) . . ?
O2 Ru1 O1 60.06(5) . . ?
N2 Ru1 P1 88.56(4) . . ?
N3 Ru1 P1 94.07(4) . . ?
O2 Ru1 P1 107.44(4) . . ?
O1 Ru1 P1 167.28(4) . . ?
N2 Ru1 P2 97.97(5) . . ?
N3 Ru1 P2 171.84(4) . . ?
O2 Ru1 P2 92.85(4) . . ?
O1 Ru1 P2 89.83(4) . . ?
P1 Ru1 P2 93.337(18) . . ?
N2 Ru1 C1 132.00(6) . . ?
N3 Ru1 C1 83.48(6) . . ?
O2 Ru1 C1 30.04(5) . . ?
O1 Ru1 C1 30.12(5) . . ?
P1 Ru1 C1 137.24(4) . . ?
P2 Ru1 C1 93.38(4) . . ?
C311 P3 C321 103.09(9) . . ?
C311 P3 C331 104.26(10) . . ?
C321 P3 C331 100.60(10) . . ?
C311 P3 Ru2 110.92(6) . . ?
C321 P3 Ru2 118.73(7) . . ?
C331 P3 Ru2 117.33(7) . . ?
C221 P2 C211 101.72(9) . . ?
C221 P2 C231 103.64(10) . . ?
C211 P2 C231 102.94(9) . . ?
C221 P2 Ru1 112.98(6) . . ?
C211 P2 Ru1 112.86(6) . . ?
C231 P2 Ru1 120.55(7) . . ?
C411 P4 C431 102.92(9) . . ?
C411 P4 C421 101.86(9) . . ?
C431 P4 C421 101.74(9) . . ?
C411 P4 Ru2 115.07(6) . . ?
C431 P4 Ru2 119.88(7) . . ?
C421 P4 Ru2 113.03(7) . . ?
C111 P1 C131 103.61(10) . . ?
C111 P1 C121 104.68(10) . . ?
C131 P1 C121 102.10(10) . . ?
C111 P1 Ru1 110.36(6) . . ?
C131 P1 Ru1 117.85(7) . . ?
C121 P1 Ru1 116.66(7) . . ?
F12 P6 F11 89.84(11) . . ?
F12 P6 F9 90.94(10) . . ?
F11 P6 F9 178.67(10) . . ?
F12 P6 F13 90.85(10) . . ?
F11 P6 F13 89.58(10) . . ?
F9 P6 F13 91.48(10) . . ?
F12 P6 F10 178.92(10) . . ?
F11 P6 F10 90.06(10) . . ?
F9 P6 F10 89.15(9) . . ?
F13 P6 F10 90.23(9) . . ?
F12 P6 F8 90.23(10) . . ?
F11 P6 F8 89.85(9) . . ?
F9 P6 F8 89.08(9) . . ?
F13 P6 F8 178.78(10) . . ?
F10 P6 F8 88.69(9) . . ?
F2A P5 F4A 167.3(5) . . ?
F2A P5 F6A 102.8(5) . . ?
F4A P5 F6A 82.7(5) . . ?
F2A P5 F6 69.7(4) . . ?
F4A P5 F6 116.6(4) . . ?
F6A P5 F6 33.9(3) . . ?
F2A P5 F2 86.6(3) . . ?
F4A P5 F2 82.2(4) . . ?
F6A P5 F2 87.6(4) . . ?
F6 P5 F2 92.55(15) . . ?
F2A P5 F3A 83.3(5) . . ?
F4A P5 F3A 89.0(4) . . ?
F6A P5 F3A 166.7(5) . . ?
F6 P5 F3A 152.6(3) . . ?
F2 P5 F3A 81.0(3) . . ?
F2A P5 F5 112.7(4) . . ?
F4A P5 F5 62.5(4) . . ?
F6A P5 F5 144.5(4) . . ?
F6 P5 F5 173.30(15) . . ?
F2 P5 F5 93.85(13) . . ?
F3A P5 F5 31.4(3) . . ?
F2A P5 F3 25.0(4) . . ?
F4A P5 F3 150.3(4) . . ?
F6A P5 F3 126.8(4) . . ?
F6 P5 F3 92.93(16) . . ?
F2 P5 F3 94.63(13) . . ?
F3A P5 F3 61.4(3) . . ?
F5 P5 F3 88.51(15) . . ?
F2A P5 F4 157.1(4) . . ?
F4A P5 F4 29.9(3) . . ?
F6A P5 F4 54.3(4) . . ?
F6 P5 F4 87.73(16) . . ?
F2 P5 F4 90.75(12) . . ?
F3A P5 F4 118.7(3) . . ?
F5 P5 F4 90.22(16) . . ?
F3 P5 F4 174.54(14) . . ?
F2A P5 F1 96.0(3) . . ?
F4A P5 F1 95.1(4) . . ?
F6A P5 F1 92.4(4) . . ?
F6 P5 F1 88.90(14) . . ?
F2 P5 F1 177.34(11) . . ?
F3A P5 F1 98.7(3) . . ?
F5 P5 F1 84.63(12) . . ?
F3 P5 F1 87.53(12) . . ?
F4 P5 F1 87.07(12) . . ?
C25 O4 Ru2 92.61(11) . . ?
C1 O2 Ru1 91.44(11) . . ?
C1 O1 Ru1 89.31(10) . . ?
C25 O3 Ru2 88.62(11) . . ?
C24 N3 C20 119.03(17) . . ?
C24 N3 Ru1 126.57(14) . . ?
C20 N3 Ru1 114.30(12) . . ?
C51 N6 C46 118.71(16) . . ?
C51 N6 Ru2 125.90(13) . . ?
C46 N6 Ru2 115.24(13) . . ?
C15 N2 C19 117.42(17) . . ?
C15 N2 Ru1 127.59(14) . . ?
C19 N2 Ru1 114.98(13) . . ?
C41 N5 C45 117.09(16) . . ?
C41 N5 Ru2 127.41(13) . . ?
C45 N5 Ru2 115.48(13) . . ?
C33 N4 C28 123.01(16) . . ?
C33 N4 H4 112.5 . . ?
C28 N4 H4 112.1 . . ?
C9 N1 C4 121.81(16) . . ?
C9 N1 H1 111.7 . . ?
C4 N1 H1 110.7 . . ?
H1WA O1W H1WB 102.7 . . ?
N3 C20 C21 121.02(19) . . ?
N3 C20 C19 115.06(16) . . ?
C21 C20 C19 123.84(19) . . ?
C212 C211 C216 118.34(18) . . ?
C212 C211 P2 120.35(14) . . ?
C216 C211 P2 121.29(15) . . ?
C29 C28 C27 119.63(18) . . ?
C29 C28 N4 122.19(17) . . ?
C27 C28 N4 118.17(17) . . ?
C8 C3 C4 118.82(18) . . ?
C8 C3 C2 120.40(18) . . ?
C4 C3 C2 120.75(18) . . ?
C32 C27 C28 118.75(18) . . ?
C32 C27 C26 120.39(17) . . ?
C28 C27 C26 120.86(17) . . ?
C322 C321 C326 119.26(19) . . ?
C322 C321 P3 122.18(15) . . ?
C326 C321 P3 118.50(16) . . ?
N6 C46 C48 121.49(19) . . ?
N6 C46 C45 114.88(16) . . ?
C48 C46 C45 123.62(18) . . ?
N2 C19 C18 121.40(19) . . ?
N2 C19 C20 115.77(17) . . ?
C18 C19 C20 122.79(18) . . ?
C226 C221 C222 118.31(19) . . ?
C226 C221 P2 118.97(15) . . ?
C222 C221 P2 122.57(16) . . ?
C213 C212 C211 120.91(18) . . ?
C213 C212 H212 119.5 . . ?
C211 C212 H212 119.5 . . ?
C31 C32 C27 121.44(18) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C426 C421 C422 118.66(19) . . ?
C426 C421 P4 121.58(16) . . ?
C422 C421 P4 119.77(15) . . ?
N5 C45 C44 121.51(19) . . ?
N5 C45 C46 115.78(17) . . ?
C44 C45 C46 122.70(18) . . ?
O4 C25 O3 117.99(17) . . ?
O4 C25 C26 121.34(17) . . ?
O3 C25 C26 120.55(16) . . ?
O4 C25 Ru2 57.21(9) . . ?
O3 C25 Ru2 60.97(9) . . ?
C26 C25 Ru2 172.38(13) . . ?
C313 C312 C311 120.3(2) . . ?
C313 C312 H312 119.8 . . ?
C311 C312 H312 119.8 . . ?
C1 C2 C3 109.86(15) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C30 C31 C32 119.32(19) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C215 C216 C211 120.57(19) . . ?
C215 C216 H216 119.7 . . ?
C211 C216 H216 119.7 . . ?
C30 C29 C28 120.34(19) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C224 C225 C226 120.2(2) . . ?
C224 C225 H225 119.9 . . ?
C226 C225 H225 119.9 . . ?
C3 C8 C7 121.5(2) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C24 C23 C22 118.8(2) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C34 C33 C38 116.04(19) . . ?
C34 C33 N4 121.72(19) . . ?
C38 C33 N4 121.96(19) . . ?
C115 C116 C111 119.9(2) . . ?
C115 C116 H116 120.1 . . ?
C111 C116 H116 120.1 . . ?
N5 C41 C42 123.67(19) . . ?
N5 C41 H41 118.2 . . ?
C42 C41 H41 118.2 . . ?
C214 C215 C216 120.41(19) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C43 C44 C45 120.1(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C25 C26 C27 109.47(15) . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C114 C115 C116 120.6(2) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
O2 C1 O1 118.80(17) . . ?
O2 C1 C2 121.59(17) . . ?
O1 C1 C2 119.52(16) . . ?
O2 C1 Ru1 58.52(9) . . ?
O1 C1 Ru1 60.57(9) . . ?
C2 C1 Ru1 171.64(13) . . ?
C132 C231 P2 116.02(14) . . ?
C132 C231 H23A 108.3 . . ?
P2 C231 H23A 108.3 . . ?
C132 C231 H23B 108.3 . . ?
P2 C231 H23B 108.3 . . ?
H23A C231 H23B 107.4 . . ?
C332 C431 P4 117.19(14) . . ?
C332 C431 H43A 108 . . ?
P4 C431 H43A 108 . . ?
C332 C431 H43B 108 . . ?
P4 C431 H43B 108 . . ?
H43A C431 H43B 107.2 . . ?
C5 C4 C3 119.34(19) . . ?
C5 C4 N1 122.54(18) . . ?
C3 C4 N1 118.11(17) . . ?
C316 C311 C312 118.82(19) . . ?
C316 C311 P3 120.85(17) . . ?
C312 C311 P3 119.58(15) . . ?
C221 C226 C225 120.9(2) . . ?
C221 C226 H226 119.5 . . ?
C225 C226 H226 119.5 . . ?
C11 C10 C9 122.2(2) . . ?
C11 C10 Cl1 119.34(17) . . ?
C9 C10 Cl1 118.50(17) . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
N3 C24 C23 122.5(2) . . ?
N3 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C332 C331 P3 110.18(15) . . ?
C332 C331 H33A 109.6 . . ?
P3 C331 H33A 109.6 . . ?
C332 C331 H33B 109.6 . . ?
P3 C331 H33B 109.6 . . ?
H33A C331 H33B 108.1 . . ?
C14 C9 C10 116.31(19) . . ?
C14 C9 N1 122.21(18) . . ?
C10 C9 N1 121.36(19) . . ?
C48 C49 C50 119.17(19) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C49 C48 C46 119.20(19) . . ?
C49 C48 H48 120.4 . . ?
C46 C48 H48 120.4 . . ?
C13 C14 C9 122.7(2) . . ?
C13 C14 Cl2 118.35(18) . . ?
C9 C14 Cl2 118.99(16) . . ?
C51 C50 C49 118.7(2) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
C321 C322 C323 119.9(2) . . ?
C321 C322 H322 120 . . ?
C323 C322 H322 120 . . ?
C215 C214 C213 119.91(19) . . ?
C215 C214 H214 120 . . ?
C213 C214 H214 120 . . ?
C31 C30 C29 120.42(19) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C214 C213 C212 119.8(2) . . ?
C214 C213 H213 120.1 . . ?
C212 C213 H213 120.1 . . ?
C425 C426 C421 120.4(2) . . ?
C425 C426 H426 119.8 . . ?
C421 C426 H426 119.8 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C115 C114 C113 119.8(2) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C6 C7 C8 119.2(2) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N2 C15 C16 123.1(2) . . ?
N2 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C424 C425 C426 120.4(2) . . ?
C424 C425 H425 119.8 . . ?
C426 C425 H425 119.8 . . ?
N6 C51 C50 122.68(19) . . ?
N6 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
C22 C21 C20 119.3(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C423 C422 C421 120.7(2) . . ?
C423 C422 H422 119.7 . . ?
C421 C422 H422 119.7 . . ?
C41 C42 C43 119.1(2) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C114 C113 C112 120.2(2) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C325 C326 C321 120.4(2) . . ?
C325 C326 H326 119.8 . . ?
C321 C326 H326 119.8 . . ?
C44 C43 C42 118.5(2) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C324 C325 C326 120.2(2) . . ?
C324 C325 H325 119.9 . . ?
C326 C325 H325 119.9 . . ?
C325 C324 C323 119.9(2) . . ?
C325 C324 H324 120 . . ?
C323 C324 H324 120 . . ?
C324 C323 C322 120.3(2) . . ?
C324 C323 H323 119.8 . . ?
C322 C323 H323 119.8 . . ?
C223 C224 C225 119.5(2) . . ?
C223 C224 H224 120.3 . . ?
C225 C224 H224 120.3 . . ?
C113 C112 C111 120.5(2) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C41A C411 C412 110.3(9) . . ?
C41A C411 C41D 119.1(9) . . ?
C412 C411 C41D 22.3(5) . . ?
C41A C411 C416 15.1(8) . . ?
C412 C411 C416 117.1(8) . . ?
C41D C411 C416 119.9(8) . . ?
C41A C411 P4 122.9(8) . . ?
C412 C411 P4 123.8(5) . . ?
C41D C411 P4 117.9(5) . . ?
C416 C411 P4 118.9(6) . . ?
C12 C13 C14 118.9(2) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C121 C122 C123 120.8(2) . . ?
C121 C122 H122 119.6 . . ?
C123 C122 H122 119.6 . . ?
C18 C17 C16 118.6(2) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C223 C222 C221 120.5(2) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C425 C424 C423 120.1(2) . . ?
C425 C424 H424 119.9 . . ?
C423 C424 H424 119.9 . . ?
C21 C22 C23 119.31(19) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C424 C423 C422 119.8(2) . . ?
C424 C423 H423 120.1 . . ?
C422 C423 H423 120.1 . . ?
C36 C37 C38 119.4(2) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C112 C111 C116 119.03(19) . . ?
C112 C111 P1 120.23(15) . . ?
C116 C111 P1 119.95(16) . . ?
C15 C16 C17 119.2(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C122 C121 C126 118.8(2) . . ?
C122 C121 P1 120.98(16) . . ?
C126 C121 P1 120.1(2) . . ?
C37 C38 C33 122.0(2) . . ?
C37 C38 Cl4 118.86(19) . . ?
C33 C38 Cl4 119.12(16) . . ?
C311 C316 C315 120.2(2) . . ?
C311 C316 H316 119.9 . . ?
C315 C316 H316 119.9 . . ?
C314 C313 C312 120.4(2) . . ?
C314 C313 H313 119.8 . . ?
C312 C313 H313 119.8 . . ?
C431 C332 C331 112.90(19) . . ?
C431 C332 H33C 109 . . ?
C331 C332 H33C 109 . . ?
C431 C332 H33D 109 . . ?
C331 C332 H33D 109 . . ?
H33C C332 H33D 107.8 . . ?
C132 C131 P1 111.58(16) . . ?
C132 C131 H13A 109.3 . . ?
P1 C131 H13A 109.3 . . ?
C132 C131 H13B 109.3 . . ?
P1 C131 H13B 109.3 . . ?
H13A C131 H13B 108 . . ?
C231 C132 C131 113.28(19) . . ?
C231 C132 H13C 108.9 . . ?
C131 C132 H13C 108.9 . . ?
C231 C132 H13D 108.9 . . ?
C131 C132 H13D 108.9 . . ?
H13C C132 H13D 107.7 . . ?
C35 C34 C33 122.9(2) . . ?
C35 C34 Cl3 118.34(19) . . ?
C33 C34 Cl3 118.76(16) . . ?
C41B C414 C413 114.4(10) . . ?
C41B C414 C415 14.2(11) . . ?
C413 C414 C415 120.0(9) . . ?
C41B C414 C41C 118.4(10) . . ?
C413 C414 C41C 22.6(7) . . ?
C415 C414 C41C 117.8(9) . . ?
C41B C414 H41A 123.2 . . ?
C413 C414 H41A 120.2 . . ?
C415 C414 H41A 119.8 . . ?
C41C C414 H41A 118 . . ?
C41B C414 H41B 121.2 . . ?
C413 C414 H41B 119.5 . . ?
C415 C414 H41B 119.8 . . ?
C41C C414 H41B 120.4 . . ?
H41A C414 H41B 7 . . ?
C415 C416 C411 120.1(12) . . ?
C415 C416 C41B 16.0(9) . . ?
C411 C416 C41B 108.6(11) . . ?
C415 C416 H41C 119.9 . . ?
C411 C416 H41C 120 . . ?
C41B C416 H41C 129.9 . . ?
C415 C416 H416 119.4 . . ?
C411 C416 H416 105.6 . . ?
C41B C416 H416 117.3 . . ?
H41C C416 H416 39.8 . . ?
C224 C223 C222 120.6(2) . . ?
C224 C223 H223 119.7 . . ?
C222 C223 H223 119.7 . . ?
C416 C415 C41A 16.4(8) . . ?
C416 C415 C414 118.3(14) . . ?
C41A C415 C414 107.6(12) . . ?
C416 C415 H41D 120.7 . . ?
C41A C415 H41D 129.7 . . ?
C414 C415 H41D 121 . . ?
C416 C415 H415 127.1 . . ?
C41A C415 H415 123.1 . . ?
C414 C415 H415 101.5 . . ?
H41D C415 H415 38.6 . . ?
C314 C315 C316 120.4(2) . . ?
C314 C315 H315 119.8 . . ?
C316 C315 H315 119.8 . . ?
C37 C36 C35 120.9(2) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C34 C35 C36 118.8(2) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C124 C125 C126 121.4(2) . . ?
C124 C125 H125 119.3 . . ?
C126 C125 H125 119.3 . . ?
C124 C123 C122 120.4(3) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C315 C314 C313 119.8(2) . . ?
C315 C314 H314 120.1 . . ?
C313 C314 H314 120.1 . . ?
C121 C126 C125 119.2(3) . . ?
C121 C126 H126 120.4 . . ?
C125 C126 H126 120.4 . . ?
C123 C124 C125 119.4(3) . . ?
C123 C124 H124 120.3 . . ?
C125 C124 H124 120.3 . . ?
C41D C412 C411 87(2) . . ?
C41D C412 C413 100(3) . . ?
C411 C412 C413 121.8(9) . . ?
C41D C412 C41C 76(2) . . ?
C411 C412 C41C 121.9(9) . . ?
C413 C412 C41C 23.9(7) . . ?
C41D C412 H41E 82.1 . . ?
C411 C412 H41E 118.7 . . ?
C413 C412 H41E 119.4 . . ?
C41C C412 H41E 113.1 . . ?
C41D C412 H41F 39.8 . . ?
C411 C412 H41F 103.2 . . ?
C413 C412 H41F 118.2 . . ?
C41C C412 H41F 97.4 . . ?
H41E C412 H41F 42.4 . . ?
C41C C413 C414 101(2) . . ?
C41C C413 C412 80(2) . . ?
C414 C413 C412 122.3(9) . . ?
C41C C413 C41D 60(2) . . ?
C414 C413 C41D 120.3(8) . . ?
C412 C413 C41D 19.9(5) . . ?
C41C C413 H41G 88 . . ?
C414 C413 H41G 119 . . ?
C412 C413 H41G 118.7 . . ?
C41D C413 H41G 116 . . ?
C41C C413 H41H 42.3 . . ?
C414 C413 H41H 113.1 . . ?
C412 C413 H41H 105 . . ?
C41D C413 H41H 89.5 . . ?
H41G C413 H41H 46 . . ?
C411 C41A C415 128.5(15) . . ?
C411 C41A C41B 122.7(15) . . ?
C415 C41A C41B 16.5(8) . . ?
C411 C41A H41C 115.3 . . ?
C415 C41A H41C 98.7 . . ?
C41B C41A H41C 113.2 . . ?
C411 C41A H416 118.5 . . ?
C415 C41A H416 110.7 . . ?
C41B C41A H416 118.8 . . ?
H41C C41A H416 31.4 . . ?
C414 C41B C41A 122.1(16) . . ?
C414 C41B C416 126.8(16) . . ?
C41A C41B C416 15.8(7) . . ?
C414 C41B H41D 120.8 . . ?
C41A C41B H41D 109.2 . . ?
C416 C41B H41D 96.4 . . ?
C414 C41B H415 118.6 . . ?
C41A C41B H415 119.2 . . ?
C416 C41B H415 112.5 . . ?
H41D C41B H415 30 . . ?
C413 C41C C41D 99(2) . . ?
C413 C41C C412 76(2) . . ?
C41D C41C C412 22.5(6) . . ?
C413 C41C C414 57(2) . . ?
C41D C41C C414 118.9(9) . . ?
C412 C41C C414 107.0(9) . . ?
C413 C41C H41G 59.4 . . ?
C41D C41C H41G 121.8 . . ?
C412 C41C H41G 107.1 . . ?
C414 C41C H41G 94.1 . . ?
C413 C41C H41H 112.7 . . ?
C41D C41C H41H 120.4 . . ?
C412 C41C H41H 128.3 . . ?
C414 C41C H41H 120.6 . . ?
H41G C41C H41H 53.7 . . ?
C412 C41D C41C 82(2) . . ?
C412 C41D C411 71(2) . . ?
C41C C41D C411 118.5(9) . . ?
C412 C41D C413 60(2) . . ?
C41C C41D C413 21.3(6) . . ?
C411 C41D C413 105.8(8) . . ?
C412 C41D H41E 65.6 . . ?
C41C C41D H41E 109.8 . . ?
C411 C41D H41E 107 . . ?
C413 C41D H41E 100.1 . . ?
C412 C41D H41F 118.1 . . ?
C41C C41D H41F 120.8 . . ?
C411 C41D H41F 120.7 . . ?
C413 C41D H41F 130.5 . . ?
H41E C41D H41F 52.7 . . ?
F2A F3 P5 70.5(9) . . ?
F2A F3 F3A 121.2(10) . . ?
P5 F3 F3A 59.0(3) . . ?
F4A F4 F6A 127.7(9) . . ?
F4A F4 P5 70.9(7) . . ?
F6A F4 P5 60.7(4) . . ?
F3A F5 P5 73.9(6) . . ?
F3A F5 F4A 120.8(7) . . ?
P5 F5 F4A 57.3(4) . . ?
F6A F6 P5 71.3(5) . . ?
F6A F6 F2A 123.6(7) . . ?
P5 F6 F2A 53.5(4) . . ?
F4 F4A P5 79.2(8) . . ?
F4 F4A F5 133.4(10) . . ?
P5 F4A F5 60.2(3) . . ?
F3 F2A P5 84.6(10) . . ?
F3 F2A F6 135.8(12) . . ?
P5 F2A F6 56.8(3) . . ?
F6 F6A F4 138.4(9) . . ?
F6 F6A P5 74.8(7) . . ?
F4 F6A P5 65.0(3) . . ?
F5 F3A P5 74.7(6) . . ?
F5 F3A F3 124.2(8) . . ?
P5 F3A F3 59.6(3) . . ?
####################################################################### 
# 
# 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_mo_ab_dppfe_0m
_database_code_depnum_ccdc_archive 'CCDC 2000314'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2020-04-30 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;

_audit_creation_date             2020-04-24T20:37:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C58 H45 Cl2 F6 Fe N2 O5 P4 Ru'
_chemical_formula_weight         1315.66

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9632(16)
_cell_length_b                   14.6228(18)
_cell_length_c                   16.5042(18)
_cell_angle_alpha                70.695(4)
_cell_angle_beta                 77.328(4)
_cell_angle_gamma                64.054(4)
_cell_volume                     2848.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9595
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      25.1
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1330
_exptl_crystal_colour            Yellow
_exptl_crystal_description       Prism

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

_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.954

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_radiation_source         1\mS
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 66.67
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1538
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_number            9595
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.312
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_reflns_Laue_measured_fraction_full 0.95
_diffrn_reflns_Laue_measured_fraction_max 0.95
_diffrn_reflns_point_group_measured_fraction_full 0.95
_diffrn_reflns_point_group_measured_fraction_max 0.95
_reflns_Friedel_coverage         0
_reflns_number_total             9595
_reflns_number_gt                8470
_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_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1135P)²+34.9304P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0065(10)
_refine_ls_number_reflns         9595
_refine_ls_number_parameters     713
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.1044
_refine_ls_wR_factor_ref         0.2626
_refine_ls_wR_factor_gt          0.2578
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         8.397
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.199

#----------------------------------------------------------------------------#
#                   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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 '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 0.19729(5) 0.30068(5) 0.24591(4) 0.0192(2) Uani 1 1 d . . . . .
Fe1 Fe 0.26358(9) 0.36286(10) 0.46306(8) 0.0276(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4269(5) -0.1380(4) 0.2160(4) 0.1222(19) Uani 1 1 d . . . . .
P1 P 0.15183(15) 0.45924(15) 0.27112(13) 0.0209(4) Uani 1 1 d . . . . .
O2 O 0.0749(4) 0.2551(4) 0.3239(4) 0.0233(12) Uani 1 1 d . . . . .
Cl1 Cl 0.1410(4) -0.2289(3) 0.4715(3) 0.0949(13) Uani 1 1 d . . . . .
P2 P 0.32024(15) 0.18959(15) 0.34985(13) 0.0222(5) Uani 1 1 d . . . . .
P3 P 0.6787(2) 0.3823(3) 0.2447(2) 0.0571(8) Uani 1 1 d . . . . .
F1 F 0.7953(9) 0.3361(14) 0.2648(13) 0.187(7) Uani 1 1 d . . . . .
F2 F 0.6728(17) 0.4960(11) 0.2119(9) 0.181(8) Uani 1 1 d . . . . .
F3 F 0.6834(16) 0.2704(11) 0.2751(13) 0.203(8) Uani 1 1 d . . . . .
F4 F 0.6436(15) 0.3959(19) 0.3360(8) 0.239(11) Uani 1 1 d . . . . .
F5 F 0.5627(9) 0.4238(13) 0.2257(12) 0.173(6) Uani 1 1 d . . . . .
F6 F 0.7094(14) 0.3729(13) 0.1509(8) 0.167(6) Uani 1 1 d . . . . .
O1 O 0.1875(5) 0.1487(4) 0.2476(4) 0.0290(13) Uani 1 1 d . . . . .
Cl1S Cl -0.3339(8) 0.9055(7) -0.0175(6) 0.186(3) Uani 1 1 d . . . . .
Cl2S Cl -0.1455(12) 0.9232(12) 0.0113(6) 0.260(7) Uani 1 1 d . . . . .
N3 N 0.1105(6) 0.3571(5) 0.1361(4) 0.0266(15) Uani 1 1 d . . . . .
N1 N 0.2163(9) -0.0843(7) 0.3217(8) 0.065(3) Uani 1 1 d . . . . .
H1 H 0.225933 -0.036235 0.33382 0.077 Uiso 1 1 calc R U . . .
N2 N 0.3072(5) 0.3337(5) 0.1470(4) 0.0270(15) Uani 1 1 d . . . . .
C1 C 0.1046(6) 0.1729(6) 0.2987(5) 0.0271(18) Uani 1 1 d . . . . .
C2 C 0.0380(8) 0.1074(8) 0.3333(6) 0.040(2) Uani 1 1 d . . . . .
H2A H 0.060899 0.061038 0.389299 0.048 Uiso 1 1 calc R U . . .
H2B H -0.035769 0.1548 0.342349 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0412(8) 0.0406(7) 0.2791(7) 0.039(2) Uani 1 1 d . . . . .
C4 C 0.1273(9) -0.0552(7) 0.2772(7) 0.046(2) Uani 1 1 d . . . . .
C9 C 0.2894(9) -0.1896(8) 0.3467(8) 0.052(3) Uani 1 1 d . . . . .
C10 C 0.2661(11) -0.2643(9) 0.4161(10) 0.064(3) Uani 1 1 d . . . . .
C11 C 0.3400(11) -0.3669(10) 0.4420(10) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.322302 -0.415373 0.488593 0.078 Uiso 1 1 calc R U . . .
C12 C 0.4409(12) -0.3969(10) 0.3978(10) 0.068(4) Uani 1 1 d . . . . .
H12 H 0.491075 -0.465709 0.414589 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4660(11) -0.3252(10) 0.3299(10) 0.066(4) Uani 1 1 d . . . . .
H13 H 0.533886 -0.344922 0.300779 0.08 Uiso 1 1 calc R U . . .
C14 C 0.3908(11) -0.2230(9) 0.3039(9) 0.060(3) Uani 1 1 d . . . . .
C5 C 0.1230(12) -0.1201(10) 0.2342(10) 0.066(4) Uani 1 1 d . . . . .
H5 H 0.178101 -0.186096 0.236069 0.08 Uiso 1 1 calc R U . . .
C6 C 0.0367(13) -0.0862(12) 0.1888(10) 0.077(4) Uani 1 1 d . . . . .
H6 H 0.034154 -0.130684 0.160729 0.092 Uiso 1 1 calc R U . . .
C7 C -0.0436(13) 0.0080(12) 0.1834(12) 0.085(5) Uani 1 1 d . . . . .
H7 H -0.098219 0.031475 0.148524 0.102 Uiso 1 1 calc R U . . .
C8 C -0.0437(10) 0.0716(10) 0.2320(10) 0.066(4) Uani 1 1 d . . . . .
H8 H -0.101693 0.135253 0.232371 0.079 Uiso 1 1 calc R U . . .
C19 C 0.2781(7) 0.3616(7) 0.0662(5) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.3416(10) 0.3901(11) -0.0048(7) 0.061(3) Uani 1 1 d . . . . .
H18 H 0.320715 0.406406 -0.059332 0.073 Uiso 1 1 calc R U . . .
C17 C 0.4355(10) 0.3953(13) 0.0023(8) 0.072(4) Uani 1 1 d . . . . .
H17 H 0.476073 0.418568 -0.046035 0.086 Uiso 1 1 calc R U . . .
C16 C 0.4667(9) 0.3646(10) 0.0844(8) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.531456 0.362636 0.092648 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3991(7) 0.3367(7) 0.1544(6) 0.0316(19) Uani 1 1 d . . . . .
H15 H 0.419089 0.319012 0.209461 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1736(7) 0.3650(7) 0.0605(6) 0.034(2) Uani 1 1 d . . . . .
C24 C 0.0134(7) 0.3598(8) 0.1354(6) 0.038(2) Uani 1 1 d . . . . .
H24 H -0.03146 0.358305 0.186138 0.046 Uiso 1 1 calc R U . . .
C23 C -0.0213(9) 0.3648(11) 0.0627(8) 0.062(3) Uani 1 1 d . . . . .
H23 H -0.088854 0.366052 0.064176 0.074 Uiso 1 1 calc R U . . .
C22 C 0.0439(11) 0.3679(14) -0.0135(9) 0.076(4) Uani 1 1 d . . . . .
H22 H 0.023009 0.366761 -0.062787 0.091 Uiso 1 1 calc R U . . .
C21 C 0.1415(10) 0.3727(11) -0.0149(7) 0.058(3) Uani 1 1 d . . . . .
H21 H 0.18425 0.381128 -0.066343 0.07 Uiso 1 1 calc R U . . .
C231 C 0.3614(6) 0.2340(6) 0.4219(5) 0.0258(17) Uani 1 1 d . . . . .
C233 C 0.4211(7) 0.3296(8) 0.4707(7) 0.038(2) Uani 1 1 d . . . . .
H233 H 0.448828 0.376545 0.471839 0.046 Uiso 1 1 calc R U . . .
C232 C 0.4074(6) 0.3110(7) 0.3954(6) 0.0278(18) Uani 1 1 d . . . . .
H232 H 0.425249 0.343165 0.338802 0.033 Uiso 1 1 calc R U . . .
C234 C 0.3861(7) 0.2659(8) 0.5418(6) 0.040(2) Uani 1 1 d . . . . .
H234 H 0.38629 0.263386 0.598849 0.048 Uiso 1 1 calc R U . . .
C235 C 0.3497(7) 0.2050(7) 0.5146(6) 0.034(2) Uani 1 1 d . . . . .
H235 H 0.323133 0.15539 0.550136 0.041 Uiso 1 1 calc R U . . .
C134 C 0.1531(7) 0.4892(8) 0.5087(6) 0.041(2) Uani 1 1 d . . . . .
H134 H 0.163787 0.515852 0.548392 0.049 Uiso 1 1 calc R U . . .
C135 C 0.1735(7) 0.5212(7) 0.4183(6) 0.0328(19) Uani 1 1 d . . . . .
H135 H 0.198376 0.573811 0.38807 0.039 Uiso 1 1 calc R U . . .
C131 C 0.1491(6) 0.4586(6) 0.3810(5) 0.0249(17) Uani 1 1 d . . . . .
C121 C 0.0118(7) 0.5527(7) 0.2544(5) 0.0285(18) Uani 1 1 d . . . . .
C122 C -0.0670(7) 0.5156(8) 0.2689(6) 0.037(2) Uani 1 1 d . . . . .
H122 H -0.049232 0.443309 0.283636 0.044 Uiso 1 1 calc R U . . .
C123 C -0.1748(8) 0.5866(10) 0.2616(7) 0.052(3) Uani 1 1 d . . . . .
H123 H -0.22798 0.561172 0.27106 0.063 Uiso 1 1 calc R U . . .
C124 C -0.2011(9) 0.6930(10) 0.2406(8) 0.063(3) Uani 1 1 d . . . . .
H124 H -0.271784 0.739885 0.2332 0.075 Uiso 1 1 calc R U . . .
C125 C -0.1220(9) 0.7316(9) 0.2301(8) 0.060(3) Uani 1 1 d . . . . .
H125 H -0.139787 0.803455 0.219154 0.072 Uiso 1 1 calc R U . . .
C126 C -0.0175(8) 0.6603(6) 0.2364(7) 0.044(3) Uani 1 1 d . . . . .
H126 H 0.035604 0.685482 0.2282 0.053 Uiso 1 1 calc R U . . .
C111 C 0.2220(7) 0.5422(6) 0.2008(5) 0.0262(17) Uani 1 1 d . . . . .
C116 C 0.2987(7) 0.5607(8) 0.2267(6) 0.037(2) Uani 1 1 d . . . . .
H116 H 0.321156 0.52609 0.281824 0.045 Uiso 1 1 calc R U . . .
C115 C 0.3415(9) 0.6297(9) 0.1715(8) 0.052(3) Uani 1 1 d . . . . .
H115 H 0.391873 0.642196 0.189982 0.062 Uiso 1 1 calc R U . . .
C114 C 0.3107(10) 0.6802(9) 0.0898(8) 0.061(3) Uani 1 1 d . . . . .
H114 H 0.33734 0.729393 0.053663 0.073 Uiso 1 1 calc R U . . .
C113 C 0.2383(10) 0.6572(10) 0.0608(7) 0.059(3) Uani 1 1 d . . . . .
H113 H 0.219456 0.687989 0.004393 0.071 Uiso 1 1 calc R U . . .
C112 C 0.1959(8) 0.5883(8) 0.1174(6) 0.041(2) Uani 1 1 d . . . . .
H112 H 0.148259 0.572555 0.098426 0.049 Uiso 1 1 calc R U . . .
C132 C 0.1104(6) 0.3908(7) 0.4509(6) 0.0316(19) Uani 1 1 d . . . . .
H132 H 0.086876 0.342492 0.446007 0.038 Uiso 1 1 calc R U . . .
C133 C 0.1139(7) 0.4097(8) 0.5284(6) 0.040(2) Uani 1 1 d . . . . .
H133 H 0.093703 0.375414 0.583381 0.048 Uiso 1 1 calc R U . . .
C221 C 0.2868(7) 0.0823(7) 0.4278(5) 0.0281(18) Uani 1 1 d . . . . .
C222 C 0.1907(8) 0.1071(8) 0.4820(6) 0.041(2) Uani 1 1 d . . . . .
H222 H 0.143348 0.177093 0.476076 0.049 Uiso 1 1 calc R U . . .
C223 C 0.1667(9) 0.0263(8) 0.5446(7) 0.048(3) Uani 1 1 d . . . . .
H223 H 0.10402 0.043258 0.580934 0.058 Uiso 1 1 calc R U . . .
C224 C 0.2351(9) -0.0781(9) 0.5530(7) 0.052(3) Uani 1 1 d . . . . .
H224 H 0.218341 -0.131621 0.593843 0.062 Uiso 1 1 calc R U . . .
C225 C 0.3280(9) -0.1015(8) 0.5004(7) 0.048(3) Uani 1 1 d . . . . .
H225 H 0.375018 -0.171625 0.50654 0.058 Uiso 1 1 calc R U . . .
C226 C 0.3539(7) -0.0229(7) 0.4378(6) 0.035(2) Uani 1 1 d . . . . .
H226 H 0.417177 -0.041351 0.40233 0.042 Uiso 1 1 calc R U . . .
C211 C 0.4486(6) 0.1171(6) 0.2960(6) 0.0288(18) Uani 1 1 d . . . . .
C216 C 0.5464(7) 0.0943(8) 0.3239(7) 0.043(2) Uani 1 1 d . . . . .
H216 H 0.547511 0.111714 0.3729 0.052 Uiso 1 1 calc R U . . .
C215 C 0.6418(8) 0.0456(10) 0.2783(9) 0.060(3) Uani 1 1 d . . . . .
H215 H 0.706544 0.030995 0.296655 0.072 Uiso 1 1 calc R U . . .
C214 C 0.6409(9) 0.0190(11) 0.2068(9) 0.065(3) Uani 1 1 d . . . . .
H214 H 0.704963 -0.013216 0.17636 0.078 Uiso 1 1 calc R U . . .
C213 C 0.5437(9) 0.0402(9) 0.1793(8) 0.055(3) Uani 1 1 d . . . . .
H213 H 0.543542 0.020794 0.131037 0.066 Uiso 1 1 calc R U . . .
C212 C 0.4491(8) 0.0891(8) 0.2224(7) 0.043(2) Uani 1 1 d . . . . .
H212 H 0.38488 0.103821 0.202977 0.051 Uiso 1 1 calc R U . . .
C1S C -0.213(2) 0.929(3) -0.0633(14) 0.157(11) Uani 1 1 d . . . . .
H1S1 H -0.167426 0.876594 -0.094271 0.188 Uiso 1 1 calc R U . . .
H1S2 H -0.232483 0.997844 -0.104478 0.188 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 2.069(7) . ?
Ru1 O2 2.118(5) . ?
Ru1 N3 2.129(7) . ?
Ru1 O1 2.277(6) . ?
Ru1 P1 2.277(2) . ?
Ru1 P2 2.353(2) . ?
Ru1 C1 2.544(8) . ?
Fe1 C231 2.016(8) . ?
Fe1 C131 2.022(8) . ?
Fe1 C232 2.025(8) . ?
Fe1 C132 2.038(8) . ?
Fe1 C135 2.054(9) . ?
Fe1 C235 2.055(9) . ?
Fe1 C233 2.058(9) . ?
Fe1 C133 2.061(9) . ?
Fe1 C234 2.064(9) . ?
Fe1 C134 2.068(9) . ?
Cl2 C14 1.715(14) . ?
P1 C131 1.803(8) . ?
P1 C111 1.842(8) . ?
P1 C121 1.849(8) . ?
O2 C1 1.269(10) . ?
Cl1 C10 1.725(15) . ?
P2 C231 1.818(8) . ?
P2 C221 1.837(8) . ?
P2 C211 1.840(8) . ?
P3 F3 1.521(13) . ?
P3 F5 1.527(11) . ?
P3 F4 1.529(13) . ?
P3 F1 1.530(11) . ?
P3 F2 1.539(11) . ?
P3 F6 1.548(12) . ?
O1 C1 1.261(10) . ?
Cl1S C1S 1.82(3) . ?
Cl2S C1S 1.67(2) . ?
N3 C24 1.341(11) . ?
N3 C20 1.363(11) . ?
N1 C9 1.404(13) . ?
N1 C4 1.413(14) . ?
N1 H1 0.86 . ?
N2 C15 1.335(11) . ?
N2 C19 1.357(11) . ?
C1 C2 1.513(12) . ?
C2 C3 1.510(14) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 C8 1.383(16) . ?
C3 C4 1.395(14) . ?
C4 C5 1.387(16) . ?
C9 C14 1.388(19) . ?
C9 C10 1.391(19) . ?
C10 C11 1.383(17) . ?
C11 C12 1.39(2) . ?
C11 H11 0.93 . ?
C12 C13 1.36(2) . ?
C12 H12 0.93 . ?
C13 C14 1.386(17) . ?
C13 H13 0.93 . ?
C5 C6 1.374(19) . ?
C5 H5 0.93 . ?
C6 C7 1.33(2) . ?
C6 H6 0.93 . ?
C7 C8 1.41(2) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C19 C18 1.370(14) . ?
C19 C20 1.462(13) . ?
C18 C17 1.378(17) . ?
C18 H18 0.93 . ?
C17 C16 1.383(17) . ?
C17 H17 0.93 . ?
C16 C15 1.393(13) . ?
C16 H16 0.93 . ?
C15 H15 0.93 . ?
C20 C21 1.367(14) . ?
C24 C23 1.360(15) . ?
C24 H24 0.93 . ?
C23 C22 1.381(19) . ?
C23 H23 0.93 . ?
C22 C21 1.389(18) . ?
C22 H22 0.93 . ?
C21 H21 0.93 . ?
C231 C232 1.434(12) . ?
C231 C235 1.438(12) . ?
C233 C234 1.381(15) . ?
C233 C232 1.426(13) . ?
C233 H233 0.93 . ?
C232 H232 0.93 . ?
C234 C235 1.421(15) . ?
C234 H234 0.93 . ?
C235 H235 0.93 . ?
C134 C133 1.409(16) . ?
C134 C135 1.413(13) . ?
C134 H134 0.93 . ?
C135 C131 1.439(13) . ?
C135 H135 0.93 . ?
C131 C132 1.430(12) . ?
C121 C122 1.373(13) . ?
C121 C126 1.383(12) . ?
C122 C123 1.410(14) . ?
C122 H122 0.93 . ?
C123 C124 1.370(18) . ?
C123 H123 0.93 . ?
C124 C125 1.401(18) . ?
C124 H124 0.93 . ?
C125 C126 1.375(14) . ?
C125 H125 0.93 . ?
C126 H126 0.93 . ?
C111 C112 1.369(13) . ?
C111 C116 1.390(13) . ?
C116 C115 1.373(14) . ?
C116 H116 0.93 . ?
C115 C114 1.367(18) . ?
C115 H115 0.93 . ?
C114 C113 1.407(18) . ?
C114 H114 0.93 . ?
C113 C112 1.377(14) . ?
C113 H113 0.93 . ?
C112 H112 0.93 . ?
C132 C133 1.411(13) . ?
C132 H132 0.93 . ?
C133 H133 0.93 . ?
C221 C226 1.383(12) . ?
C221 C222 1.411(13) . ?
C222 C223 1.401(13) . ?
C222 H222 0.93 . ?
C223 C224 1.380(16) . ?
C223 H223 0.93 . ?
C224 C225 1.367(17) . ?
C224 H224 0.93 . ?
C225 C226 1.390(14) . ?
C225 H225 0.93 . ?
C226 H226 0.93 . ?
C211 C216 1.401(13) . ?
C211 C212 1.403(14) . ?
C216 C215 1.390(14) . ?
C216 H216 0.93 . ?
C215 C214 1.362(18) . ?
C215 H215 0.93 . ?
C214 C213 1.398(17) . ?
C214 H214 0.93 . ?
C213 C212 1.364(14) . ?
C213 H213 0.93 . ?
C212 H212 0.93 . ?
C1S H1S1 0.97 . ?
C1S H1S2 0.97 . ?

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 O2 165.6(2) . . ?
N2 Ru1 N3 78.4(3) . . ?
O2 Ru1 N3 89.8(2) . . ?
N2 Ru1 O1 109.7(2) . . ?
O2 Ru1 O1 59.5(2) . . ?
N3 Ru1 O1 80.5(2) . . ?
N2 Ru1 P1 89.12(19) . . ?
O2 Ru1 P1 100.92(15) . . ?
N3 Ru1 P1 97.89(19) . . ?
O1 Ru1 P1 160.19(15) . . ?
N2 Ru1 P2 96.7(2) . . ?
O2 Ru1 P2 91.80(15) . . ?
N3 Ru1 P2 161.27(19) . . ?
O1 Ru1 P2 84.27(16) . . ?
P1 Ru1 P2 100.10(7) . . ?
N2 Ru1 C1 138.4(3) . . ?
O2 Ru1 C1 29.8(2) . . ?
N3 Ru1 C1 83.5(3) . . ?
O1 Ru1 C1 29.7(2) . . ?
P1 Ru1 C1 130.61(19) . . ?
P2 Ru1 C1 88.67(19) . . ?
C231 Fe1 C131 109.9(3) . . ?
C231 Fe1 C232 41.6(3) . . ?
C131 Fe1 C232 109.7(3) . . ?
C231 Fe1 C132 107.8(3) . . ?
C131 Fe1 C132 41.2(3) . . ?
C232 Fe1 C132 136.2(3) . . ?
C231 Fe1 C135 141.8(3) . . ?
C131 Fe1 C135 41.3(4) . . ?
C232 Fe1 C135 114.0(4) . . ?
C132 Fe1 C135 68.4(4) . . ?
C231 Fe1 C235 41.4(3) . . ?
C131 Fe1 C235 140.0(4) . . ?
C232 Fe1 C235 68.8(4) . . ?
C132 Fe1 C235 110.9(4) . . ?
C135 Fe1 C235 176.8(4) . . ?
C231 Fe1 C233 69.2(4) . . ?
C131 Fe1 C233 138.2(4) . . ?
C232 Fe1 C233 40.9(4) . . ?
C132 Fe1 C233 176.9(4) . . ?
C135 Fe1 C233 113.2(4) . . ?
C235 Fe1 C233 67.7(4) . . ?
C231 Fe1 C133 135.0(4) . . ?
C131 Fe1 C133 68.7(3) . . ?
C232 Fe1 C133 176.0(4) . . ?
C132 Fe1 C133 40.3(4) . . ?
C135 Fe1 C133 67.4(4) . . ?
C235 Fe1 C133 109.9(4) . . ?
C233 Fe1 C133 142.6(4) . . ?
C231 Fe1 C234 68.7(4) . . ?
C131 Fe1 C234 177.2(4) . . ?
C232 Fe1 C234 67.6(4) . . ?
C132 Fe1 C234 141.3(4) . . ?
C135 Fe1 C234 138.5(4) . . ?
C235 Fe1 C234 40.4(4) . . ?
C233 Fe1 C234 39.1(4) . . ?
C133 Fe1 C234 114.1(4) . . ?
C231 Fe1 C134 174.9(4) . . ?
C131 Fe1 C134 68.8(3) . . ?
C232 Fe1 C134 143.5(4) . . ?
C132 Fe1 C134 67.8(4) . . ?
C135 Fe1 C134 40.1(4) . . ?
C235 Fe1 C134 136.7(4) . . ?
C233 Fe1 C134 115.2(4) . . ?
C133 Fe1 C134 39.9(4) . . ?
C234 Fe1 C134 112.8(4) . . ?
C131 P1 C111 108.4(4) . . ?
C131 P1 C121 97.0(4) . . ?
C111 P1 C121 99.9(4) . . ?
C131 P1 Ru1 116.9(3) . . ?
C111 P1 Ru1 116.8(3) . . ?
C121 P1 Ru1 114.8(3) . . ?
C1 O2 Ru1 94.0(5) . . ?
C231 P2 C221 100.1(4) . . ?
C231 P2 C211 102.5(4) . . ?
C221 P2 C211 102.4(4) . . ?
C231 P2 Ru1 124.9(3) . . ?
C221 P2 Ru1 115.1(3) . . ?
C211 P2 Ru1 109.1(3) . . ?
F3 P3 F5 89.7(10) . . ?
F3 P3 F4 91.5(13) . . ?
F5 P3 F4 91.2(10) . . ?
F3 P3 F1 87.9(10) . . ?
F5 P3 F1 177.7(10) . . ?
F4 P3 F1 89.1(11) . . ?
F3 P3 F2 178.5(10) . . ?
F5 P3 F2 89.3(10) . . ?
F4 P3 F2 89.7(12) . . ?
F1 P3 F2 93.0(10) . . ?
F3 P3 F6 89.8(11) . . ?
F5 P3 F6 86.5(10) . . ?
F4 P3 F6 177.3(10) . . ?
F1 P3 F6 93.3(10) . . ?
F2 P3 F6 89.0(9) . . ?
C1 O1 Ru1 87.0(5) . . ?
C24 N3 C20 118.6(7) . . ?
C24 N3 Ru1 126.6(6) . . ?
C20 N3 Ru1 112.7(6) . . ?
C9 N1 C4 121.8(8) . . ?
C9 N1 H1 119.1 . . ?
C4 N1 H1 119.1 . . ?
C15 N2 C19 117.3(7) . . ?
C15 N2 Ru1 127.2(6) . . ?
C19 N2 Ru1 115.3(6) . . ?
O1 C1 O2 119.4(7) . . ?
O1 C1 C2 123.1(8) . . ?
O2 C1 C2 117.5(7) . . ?
O1 C1 Ru1 63.3(4) . . ?
O2 C1 Ru1 56.1(4) . . ?
C2 C1 Ru1 173.2(6) . . ?
C3 C2 C1 117.3(8) . . ?
C3 C2 H2A 108 . . ?
C1 C2 H2A 108 . . ?
C3 C2 H2B 108 . . ?
C1 C2 H2B 108 . . ?
H2A C2 H2B 107.2 . . ?
C8 C3 C4 118.2(10) . . ?
C8 C3 C2 120.4(10) . . ?
C4 C3 C2 121.3(9) . . ?
C5 C4 C3 120.0(11) . . ?
C5 C4 N1 121.7(10) . . ?
C3 C4 N1 118.2(9) . . ?
C14 C9 C10 116.7(10) . . ?
C14 C9 N1 120.8(12) . . ?
C10 C9 N1 122.4(12) . . ?
C11 C10 C9 122.0(14) . . ?
C11 C10 Cl1 118.7(12) . . ?
C9 C10 Cl1 119.3(9) . . ?
C10 C11 C12 119.5(13) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 119.8(12) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.2(14) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 121.8(13) . . ?
C13 C14 Cl2 117.7(12) . . ?
C9 C14 Cl2 120.5(9) . . ?
C6 C5 C4 119.5(12) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 122.5(12) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 118.4(12) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C3 C8 C7 121.0(12) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
N2 C19 C18 121.1(9) . . ?
N2 C19 C20 116.0(8) . . ?
C18 C19 C20 122.8(9) . . ?
C19 C18 C17 121.9(10) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C17 C16 117.2(10) . . ?
C18 C17 H17 121.4 . . ?
C16 C17 H17 121.4 . . ?
C17 C16 C15 118.5(10) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N2 C15 C16 123.9(9) . . ?
N2 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
N3 C20 C21 121.8(9) . . ?
N3 C20 C19 115.5(8) . . ?
C21 C20 C19 122.7(9) . . ?
N3 C24 C23 122.0(9) . . ?
N3 C24 H24 119 . . ?
C23 C24 H24 119 . . ?
C24 C23 C22 119.8(10) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C22 C21 118.6(11) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C20 C21 C22 118.9(11) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C232 C231 C235 106.7(8) . . ?
C232 C231 P2 125.3(6) . . ?
C235 C231 P2 127.9(7) . . ?
C232 C231 Fe1 69.6(5) . . ?
C235 C231 Fe1 70.8(5) . . ?
P2 C231 Fe1 122.1(4) . . ?
C234 C233 C232 108.2(9) . . ?
C234 C233 Fe1 70.7(5) . . ?
C232 C233 Fe1 68.3(5) . . ?
C234 C233 H233 125.9 . . ?
C232 C233 H233 125.9 . . ?
Fe1 C233 H233 126.7 . . ?
C233 C232 C231 108.1(8) . . ?
C233 C232 Fe1 70.8(5) . . ?
C231 C232 Fe1 68.9(5) . . ?
C233 C232 H232 125.9 . . ?
C231 C232 H232 125.9 . . ?
Fe1 C232 H232 125.9 . . ?
C233 C234 C235 109.6(8) . . ?
C233 C234 Fe1 70.2(5) . . ?
C235 C234 Fe1 69.5(5) . . ?
C233 C234 H234 125.2 . . ?
C235 C234 H234 125.2 . . ?
Fe1 C234 H234 126.8 . . ?
C234 C235 C231 107.3(8) . . ?
C234 C235 Fe1 70.2(5) . . ?
C231 C235 Fe1 67.9(5) . . ?
C234 C235 H235 126.3 . . ?
C231 C235 H235 126.3 . . ?
Fe1 C235 H235 127.2 . . ?
C133 C134 C135 108.1(8) . . ?
C133 C134 Fe1 69.8(5) . . ?
C135 C134 Fe1 69.4(5) . . ?
C133 C134 H134 125.9 . . ?
C135 C134 H134 125.9 . . ?
Fe1 C134 H134 126.4 . . ?
C134 C135 C131 108.3(9) . . ?
C134 C135 Fe1 70.5(5) . . ?
C131 C135 Fe1 68.1(5) . . ?
C134 C135 H135 125.9 . . ?
C131 C135 H135 125.9 . . ?
Fe1 C135 H135 127.1 . . ?
C132 C131 C135 106.6(7) . . ?
C132 C131 P1 120.7(6) . . ?
C135 C131 P1 132.6(7) . . ?
C132 C131 Fe1 70.0(5) . . ?
C135 C131 Fe1 70.5(5) . . ?
P1 C131 Fe1 127.2(4) . . ?
C122 C121 C126 118.6(8) . . ?
C122 C121 P1 120.1(7) . . ?
C126 C121 P1 121.0(7) . . ?
C121 C122 C123 120.3(10) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C124 C123 C122 119.8(11) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
C123 C124 C125 120.4(10) . . ?
C123 C124 H124 119.8 . . ?
C125 C124 H124 119.8 . . ?
C126 C125 C124 118.2(11) . . ?
C126 C125 H125 120.9 . . ?
C124 C125 H125 120.9 . . ?
C125 C126 C121 122.6(10) . . ?
C125 C126 H126 118.7 . . ?
C121 C126 H126 118.7 . . ?
C112 C111 C116 118.6(8) . . ?
C112 C111 P1 116.8(7) . . ?
C116 C111 P1 124.6(7) . . ?
C115 C116 C111 120.5(10) . . ?
C115 C116 H116 119.7 . . ?
C111 C116 H116 119.7 . . ?
C114 C115 C116 120.6(10) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C115 C114 C113 119.5(10) . . ?
C115 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
C112 C113 C114 118.8(10) . . ?
C112 C113 H113 120.6 . . ?
C114 C113 H113 120.6 . . ?
C111 C112 C113 121.7(10) . . ?
C111 C112 H112 119.2 . . ?
C113 C112 H112 119.2 . . ?
C133 C132 C131 108.3(8) . . ?
C133 C132 Fe1 70.7(5) . . ?
C131 C132 Fe1 68.8(5) . . ?
C133 C132 H132 125.8 . . ?
C131 C132 H132 125.8 . . ?
Fe1 C132 H132 126.2 . . ?
C134 C133 C132 108.7(9) . . ?
C134 C133 Fe1 70.3(5) . . ?
C132 C133 Fe1 69.0(5) . . ?
C134 C133 H133 125.7 . . ?
C132 C133 H133 125.7 . . ?
Fe1 C133 H133 126.6 . . ?
C226 C221 C222 117.9(8) . . ?
C226 C221 P2 122.6(7) . . ?
C222 C221 P2 119.5(7) . . ?
C223 C222 C221 120.1(9) . . ?
C223 C222 H222 120 . . ?
C221 C222 H222 120 . . ?
C224 C223 C222 120.7(10) . . ?
C224 C223 H223 119.7 . . ?
C222 C223 H223 119.7 . . ?
C225 C224 C223 118.9(9) . . ?
C225 C224 H224 120.5 . . ?
C223 C224 H224 120.5 . . ?
C224 C225 C226 121.6(10) . . ?
C224 C225 H225 119.2 . . ?
C226 C225 H225 119.2 . . ?
C221 C226 C225 120.8(9) . . ?
C221 C226 H226 119.6 . . ?
C225 C226 H226 119.6 . . ?
C216 C211 C212 118.9(8) . . ?
C216 C211 P2 121.6(7) . . ?
C212 C211 P2 119.5(7) . . ?
C215 C216 C211 120.0(10) . . ?
C215 C216 H216 120 . . ?
C211 C216 H216 120 . . ?
C214 C215 C216 120.4(10) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C215 C214 C213 120.0(10) . . ?
C215 C214 H214 120 . . ?
C213 C214 H214 120 . . ?
C212 C213 C214 120.7(11) . . ?
C212 C213 H213 119.7 . . ?
C214 C213 H213 119.7 . . ?
C213 C212 C211 120.1(10) . . ?
C213 C212 H212 120 . . ?
C211 C212 H212 120 . . ?
Cl2S C1S Cl1S 112.7(13) . . ?
Cl2S C1S H1S1 109 . . ?
Cl1S C1S H1S1 109 . . ?
Cl2S C1S H1S2 109 . . ?
Cl1S C1S H1S2 109 . . ?
H1S1 C1S H1S2 107.8 . . ?

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 O1 C1 O2 -3.2(7) . . . . ?
Ru1 O1 C1 C2 177.7(8) . . . . ?
Ru1 O2 C1 O1 3.4(8) . . . . ?
Ru1 O2 C1 C2 -177.4(7) . . . . ?
O1 C1 C2 C3 -26.3(14) . . . . ?
O2 C1 C2 C3 154.5(9) . . . . ?
C1 C2 C3 C8 -104.1(12) . . . . ?
C1 C2 C3 C4 78.1(13) . . . . ?
C8 C3 C4 C5 -4.7(17) . . . . ?
C2 C3 C4 C5 173.2(11) . . . . ?
C8 C3 C4 N1 176.9(11) . . . . ?
C2 C3 C4 N1 -5.3(15) . . . . ?
C9 N1 C4 C5 -19(2) . . . . ?
C9 N1 C4 C3 159.4(12) . . . . ?
C4 N1 C9 C14 106.5(14) . . . . ?
C4 N1 C9 C10 -75.4(16) . . . . ?
C14 C9 C10 C11 0.4(17) . . . . ?
N1 C9 C10 C11 -177.8(11) . . . . ?
C14 C9 C10 Cl1 -179.2(9) . . . . ?
N1 C9 C10 Cl1 2.7(15) . . . . ?
C9 C10 C11 C12 0.1(19) . . . . ?
Cl1 C10 C11 C12 179.6(10) . . . . ?
C10 C11 C12 C13 0.2(19) . . . . ?
C11 C12 C13 C14 -1.0(19) . . . . ?
C12 C13 C14 C9 1.5(18) . . . . ?
C12 C13 C14 Cl2 -178.2(10) . . . . ?
C10 C9 C14 C13 -1.2(17) . . . . ?
N1 C9 C14 C13 177.0(10) . . . . ?
C10 C9 C14 Cl2 178.6(9) . . . . ?
N1 C9 C14 Cl2 -3.2(15) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
N1 C4 C5 C6 -177.2(13) . . . . ?
C4 C5 C6 C7 1(3) . . . . ?
C5 C6 C7 C8 -5(3) . . . . ?
C4 C3 C8 C7 0.1(19) . . . . ?
C2 C3 C8 C7 -177.7(13) . . . . ?
C6 C7 C8 C3 5(2) . . . . ?
C15 N2 C19 C18 0.9(14) . . . . ?
Ru1 N2 C19 C18 177.0(9) . . . . ?
C15 N2 C19 C20 -175.8(8) . . . . ?
Ru1 N2 C19 C20 0.3(10) . . . . ?
N2 C19 C18 C17 -2(2) . . . . ?
C20 C19 C18 C17 174.2(12) . . . . ?
C19 C18 C17 C16 4(2) . . . . ?
C18 C17 C16 C15 -4(2) . . . . ?
C19 N2 C15 C16 -1.2(14) . . . . ?
Ru1 N2 C15 C16 -176.8(8) . . . . ?
C17 C16 C15 N2 2.7(18) . . . . ?
C24 N3 C20 C21 -1.8(14) . . . . ?
Ru1 N3 C20 C21 162.7(9) . . . . ?
C24 N3 C20 C19 179.8(8) . . . . ?
Ru1 N3 C20 C19 -15.7(9) . . . . ?
N2 C19 C20 N3 10.6(12) . . . . ?
C18 C19 C20 N3 -166.1(10) . . . . ?
N2 C19 C20 C21 -167.8(10) . . . . ?
C18 C19 C20 C21 15.5(16) . . . . ?
C20 N3 C24 C23 3.4(15) . . . . ?
Ru1 N3 C24 C23 -158.7(9) . . . . ?
N3 C24 C23 C22 0(2) . . . . ?
C24 C23 C22 C21 -4(2) . . . . ?
N3 C20 C21 C22 -2.8(18) . . . . ?
C19 C20 C21 C22 175.5(12) . . . . ?
C23 C22 C21 C20 6(2) . . . . ?
C221 P2 C231 C232 173.2(7) . . . . ?
C211 P2 C231 C232 68.0(7) . . . . ?
Ru1 P2 C231 C232 -56.4(7) . . . . ?
C221 P2 C231 C235 -10.5(8) . . . . ?
C211 P2 C231 C235 -115.7(7) . . . . ?
Ru1 P2 C231 C235 119.9(7) . . . . ?
C221 P2 C231 Fe1 -100.3(5) . . . . ?
C211 P2 C231 Fe1 154.5(5) . . . . ?
Ru1 P2 C231 Fe1 30.2(6) . . . . ?
C234 C233 C232 C231 0.6(9) . . . . ?
Fe1 C233 C232 C231 -59.0(5) . . . . ?
C234 C233 C232 Fe1 59.6(6) . . . . ?
C235 C231 C232 C233 -1.2(9) . . . . ?
P2 C231 C232 C233 175.8(6) . . . . ?
Fe1 C231 C232 C233 60.2(6) . . . . ?
C235 C231 C232 Fe1 -61.4(5) . . . . ?
P2 C231 C232 Fe1 115.6(6) . . . . ?
C232 C233 C234 C235 0.2(10) . . . . ?
Fe1 C233 C234 C235 58.4(6) . . . . ?
C232 C233 C234 Fe1 -58.2(6) . . . . ?
C233 C234 C235 C231 -1.0(10) . . . . ?
Fe1 C234 C235 C231 57.9(5) . . . . ?
C233 C234 C235 Fe1 -58.8(6) . . . . ?
C232 C231 C235 C234 1.3(9) . . . . ?
P2 C231 C235 C234 -175.5(6) . . . . ?
Fe1 C231 C235 C234 -59.3(6) . . . . ?
C232 C231 C235 Fe1 60.6(5) . . . . ?
P2 C231 C235 Fe1 -116.2(6) . . . . ?
C133 C134 C135 C131 -1.5(10) . . . . ?
Fe1 C134 C135 C131 57.8(6) . . . . ?
C133 C134 C135 Fe1 -59.3(6) . . . . ?
C134 C135 C131 C132 1.8(9) . . . . ?
Fe1 C135 C131 C132 61.1(5) . . . . ?
C134 C135 C131 P1 177.7(6) . . . . ?
Fe1 C135 C131 P1 -123.1(7) . . . . ?
C134 C135 C131 Fe1 -59.2(6) . . . . ?
C111 P1 C131 C132 -172.7(6) . . . . ?
C121 P1 C131 C132 84.3(7) . . . . ?
Ru1 P1 C131 C132 -38.2(7) . . . . ?
C111 P1 C131 C135 11.9(9) . . . . ?
C121 P1 C131 C135 -91.0(8) . . . . ?
Ru1 P1 C131 C135 146.5(7) . . . . ?
C111 P1 C131 Fe1 -85.5(6) . . . . ?
C121 P1 C131 Fe1 171.6(5) . . . . ?
Ru1 P1 C131 Fe1 49.1(6) . . . . ?
C131 P1 C121 C122 -93.2(8) . . . . ?
C111 P1 C121 C122 156.7(7) . . . . ?
Ru1 P1 C121 C122 30.8(8) . . . . ?
C131 P1 C121 C126 79.7(8) . . . . ?
C111 P1 C121 C126 -30.4(8) . . . . ?
Ru1 P1 C121 C126 -156.3(7) . . . . ?
C126 C121 C122 C123 2.8(14) . . . . ?
P1 C121 C122 C123 175.9(7) . . . . ?
C121 C122 C123 C124 -0.5(16) . . . . ?
C122 C123 C124 C125 -2.9(18) . . . . ?
C123 C124 C125 C126 3.8(19) . . . . ?
C124 C125 C126 C121 -1.4(18) . . . . ?
C122 C121 C126 C125 -1.9(16) . . . . ?
P1 C121 C126 C125 -174.9(9) . . . . ?
C131 P1 C111 C112 -153.7(7) . . . . ?
C121 P1 C111 C112 -52.8(8) . . . . ?
Ru1 P1 C111 C112 71.7(8) . . . . ?
C131 P1 C111 C116 26.3(8) . . . . ?
C121 P1 C111 C116 127.2(8) . . . . ?
Ru1 P1 C111 C116 -108.3(7) . . . . ?
C112 C111 C116 C115 4.6(14) . . . . ?
P1 C111 C116 C115 -175.4(8) . . . . ?
C111 C116 C115 C114 -1.0(17) . . . . ?
C116 C115 C114 C113 -3.1(19) . . . . ?
C115 C114 C113 C112 3.4(19) . . . . ?
C116 C111 C112 C113 -4.3(15) . . . . ?
P1 C111 C112 C113 175.7(9) . . . . ?
C114 C113 C112 C111 0.3(18) . . . . ?
C135 C131 C132 C133 -1.5(9) . . . . ?
P1 C131 C132 C133 -177.9(6) . . . . ?
Fe1 C131 C132 C133 59.9(6) . . . . ?
C135 C131 C132 Fe1 -61.4(5) . . . . ?
P1 C131 C132 Fe1 122.2(6) . . . . ?
C135 C134 C133 C132 0.6(10) . . . . ?
Fe1 C134 C133 C132 -58.5(6) . . . . ?
C135 C134 C133 Fe1 59.0(6) . . . . ?
C131 C132 C133 C134 0.6(9) . . . . ?
Fe1 C132 C133 C134 59.3(6) . . . . ?
C131 C132 C133 Fe1 -58.7(6) . . . . ?
C231 P2 C221 C226 -102.5(8) . . . . ?
C211 P2 C221 C226 2.8(8) . . . . ?
Ru1 P2 C221 C226 121.1(7) . . . . ?
C231 P2 C221 C222 75.3(8) . . . . ?
C211 P2 C221 C222 -179.3(7) . . . . ?
Ru1 P2 C221 C222 -61.1(8) . . . . ?
C226 C221 C222 C223 1.1(14) . . . . ?
P2 C221 C222 C223 -176.8(8) . . . . ?
C221 C222 C223 C224 -1.3(16) . . . . ?
C222 C223 C224 C225 1.4(17) . . . . ?
C223 C224 C225 C226 -1.2(17) . . . . ?
C222 C221 C226 C225 -1.0(14) . . . . ?
P2 C221 C226 C225 176.9(7) . . . . ?
C224 C225 C226 C221 1.0(16) . . . . ?
C231 P2 C211 C216 9.5(9) . . . . ?
C221 P2 C211 C216 -93.9(8) . . . . ?
Ru1 P2 C211 C216 143.7(7) . . . . ?
C231 P2 C211 C212 -166.8(8) . . . . ?
C221 P2 C211 C212 89.8(8) . . . . ?
Ru1 P2 C211 C212 -32.6(8) . . . . ?
C212 C211 C216 C215 0.6(15) . . . . ?
P2 C211 C216 C215 -175.8(9) . . . . ?
C211 C216 C215 C214 -0.5(19) . . . . ?
C216 C215 C214 C213 0(2) . . . . ?
C215 C214 C213 C212 1(2) . . . . ?
C214 C213 C212 C211 -1.0(19) . . . . ?
C216 C211 C212 C213 0.1(15) . . . . ?
P2 C211 C212 C213 176.6(9) . . . . ?
####################################################################### 
# 
# 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_11028
_database_code_depnum_ccdc_archive 'CCDC 2000313'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2020-04-30 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;

_audit_creation_date             2020-04-24T19:48:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C55 H58 Cl2 F6 N3 O5 P3 Ru S2'
_chemical_formula_weight         1284.04

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.441(2)
_cell_length_b                   15.858(3)
_cell_length_c                   17.549(3)
_cell_angle_alpha                70.244(3)
_cell_angle_beta                 79.049(3)
_cell_angle_gamma                71.215(3)
_cell_volume                     2825.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      1.238
_cell_measurement_theta_max      25.24
_cell_measurement_reflns_used    10491

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

_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.063
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             1316
_exptl_crystal_description       Block
_exptl_crystal_colour            Orange


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

_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.963

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         1\mS
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 66.67
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_number            56357
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.238
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             10491
_reflns_number_gt                9645
_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       'APEX2 (Bruker AXS, 2005-2013)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

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

_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0944P)²+16.5347P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10491
_refine_ls_number_parameters     734
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1748
_refine_ls_wR_factor_gt          0.1693
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.069
_refine_diff_density_min         -2.647
_refine_diff_density_rms         0.141

#----------------------------------------------------------------------------#
#                   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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 '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'
S S 0.1246 0.1234 '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
C1 C 0.2453(4) 0.5557(3) 0.4092(2) 0.0142(8) Uani 1 1 d . . . A 1
C231 C 0.1957(4) 0.3921(3) 0.2071(3) 0.0221(9) Uani 1 1 d . . . A 1
H23A H 0.180155 0.332087 0.235526 0.026 Uiso 1 1 calc R U . A 1
H23B H 0.134269 0.426163 0.168154 0.026 Uiso 1 1 calc R U . A 1
C2 C 0.2443(4) 0.5577(3) 0.4948(2) 0.0159(8) Uani 1 1 d . . . A 1
H2A H 0.29561 0.498922 0.52625 0.019 Uiso 1 1 calc R U . A 1
H2B H 0.160484 0.566922 0.521039 0.019 Uiso 1 1 calc R U . A 1
C3 C 0.2942(4) 0.6372(3) 0.4906(2) 0.0157(8) Uani 1 1 d . . . A 1
C4 C 0.2221(4) 0.7305(3) 0.4646(2) 0.0170(8) Uani 1 1 d . . . A 1
C5 C 0.2734(4) 0.8024(3) 0.4569(3) 0.0217(9) Uani 1 1 d . . . A 1
H5 H 0.226288 0.864177 0.439265 0.026 Uiso 1 1 calc R U . A 1
C6 C 0.3942(4) 0.7821(3) 0.4754(3) 0.0247(10) Uani 1 1 d . . . A 1
H6 H 0.427848 0.830331 0.469451 0.03 Uiso 1 1 calc R U . A 1
C7 C 0.4649(4) 0.6899(3) 0.5026(3) 0.0227(9) Uani 1 1 d . . . A 1
H7 H 0.545523 0.676121 0.515479 0.027 Uiso 1 1 calc R U . A 1
C8 C 0.4143(4) 0.6190(3) 0.5104(3) 0.0187(9) Uani 1 1 d . . . A 1
H8 H 0.461447 0.557402 0.529418 0.022 Uiso 1 1 calc R U . A 1
C9 C 0.0107(4) 0.8348(3) 0.4396(3) 0.0191(9) Uani 1 1 d . . . A 1
C10 C -0.0298(4) 0.8725(3) 0.5049(3) 0.0225(9) Uani 1 1 d . . . A 1
C11 C -0.1237(5) 0.9548(3) 0.4999(3) 0.0308(11) Uani 1 1 d . . . A 1
H11 H -0.147305 0.978432 0.544042 0.037 Uiso 1 1 calc R U . A 1
C12 C -0.1820(5) 1.0015(3) 0.4293(4) 0.0334(12) Uani 1 1 d . . . A 1
H12 H -0.244818 1.056872 0.425954 0.04 Uiso 1 1 calc R U . A 1
C13 C -0.1475(4) 0.9666(3) 0.3637(3) 0.0278(10) Uani 1 1 d . . . A 1
H13 H -0.187325 0.997476 0.316223 0.033 Uiso 1 1 calc R U . A 1
C14 C -0.0524(4) 0.8845(3) 0.3698(3) 0.0232(9) Uani 1 1 d . . . A 1
C131 C 0.3595(4) 0.4629(3) 0.1069(3) 0.0220(9) Uani 1 1 d . . . A 1
H13A H 0.289097 0.507139 0.078613 0.026 Uiso 1 1 calc R U . A 1
H13B H 0.42618 0.447222 0.06635 0.026 Uiso 1 1 calc R U . A 1
C15 C 0.0945(4) 0.6553(3) 0.1196(3) 0.0223(9) Uani 1 1 d . . . A 1
H15 H 0.082315 0.59657 0.133496 0.027 Uiso 1 1 calc R U . A 1
C16 C 0.0336(5) 0.7251(4) 0.0568(3) 0.0295(11) Uani 1 1 d . . . A 1
H16 H -0.017198 0.713007 0.028567 0.035 Uiso 1 1 calc R U . A 1
C17 C 0.0488(5) 0.8129(4) 0.0362(3) 0.0327(11) Uani 1 1 d . . . A 1
H17 H 0.007529 0.861332 -0.005501 0.039 Uiso 1 1 calc R U . A 1
C132 C 0.3234(4) 0.3746(3) 0.1595(3) 0.0248(10) Uani 1 1 d . . . A 1
H13C H 0.385264 0.337978 0.197784 0.03 Uiso 1 1 calc R U . A 1
H13D H 0.325245 0.337795 0.124811 0.03 Uiso 1 1 calc R U . A 1
C18 C 0.1267(5) 0.8276(3) 0.0787(3) 0.0284(10) Uani 1 1 d . . . A 1
H18 H 0.137451 0.88662 0.066277 0.034 Uiso 1 1 calc R U . A 1
C19 C 0.1889(4) 0.7543(3) 0.1401(3) 0.0203(9) Uani 1 1 d . . . A 1
C20 C 0.2789(4) 0.7638(3) 0.1845(3) 0.0191(9) Uani 1 1 d . . . A 1
C21 C 0.3113(4) 0.8457(3) 0.1683(3) 0.0259(10) Uani 1 1 d . . . A 1
H21 H 0.276534 0.898502 0.1272 0.031 Uiso 1 1 calc R U . A 1
C22 C 0.3957(5) 0.8480(3) 0.2136(3) 0.0283(10) Uani 1 1 d . . . A 1
H22 H 0.418366 0.90239 0.203462 0.034 Uiso 1 1 calc R U . A 1
C23 C 0.4469(4) 0.7678(4) 0.2751(3) 0.0259(10) Uani 1 1 d . . . A 1
H23 H 0.50357 0.76781 0.306728 0.031 Uiso 1 1 calc R U . A 1
C24 C 0.4108(4) 0.6888(3) 0.2874(3) 0.0194(9) Uani 1 1 d . . . A 1
H24 H 0.444389 0.635088 0.328095 0.023 Uiso 1 1 calc R U . A 1
C111 C 0.4658(5) 0.6107(3) 0.0906(3) 0.0237(10) Uani 1 1 d . . . A 1
C112 C 0.4005(5) 0.6661(3) 0.0227(3) 0.0310(11) Uani 1 1 d . . . A 1
H112 H 0.332176 0.652235 0.013825 0.037 Uiso 1 1 calc R U . A 1
C113 C 0.4377(6) 0.7423(4) -0.0317(3) 0.0443(16) Uani 1 1 d . . . A 1
H113 H 0.394094 0.778837 -0.076853 0.053 Uiso 1 1 calc R U . A 1
C114 C 0.5374(7) 0.7636(4) -0.0192(4) 0.0500(18) Uani 1 1 d . . . A 1
H114 H 0.561168 0.814703 -0.055593 0.06 Uiso 1 1 calc R U . A 1
C115 C 0.6031(6) 0.7096(4) 0.0472(4) 0.0453(15) Uani 1 1 d . . . A 1
H115 H 0.671668 0.724069 0.05497 0.054 Uiso 1 1 calc R U . A 1
C116 C 0.5677(5) 0.6334(4) 0.1027(3) 0.0320(11) Uani 1 1 d . . . A 1
H116 H 0.611891 0.597778 0.147686 0.038 Uiso 1 1 calc R U . A 1
C121 C 0.5514(4) 0.4271(3) 0.2016(3) 0.0177(8) Uani 1 1 d . . . A 1
C122 C 0.6538(4) 0.4080(3) 0.1458(3) 0.0254(10) Uani 1 1 d . . . A 1
H122 H 0.655044 0.448079 0.092975 0.031 Uiso 1 1 calc R U . A 1
C123 C 0.7535(5) 0.3298(4) 0.1685(3) 0.0305(11) Uani 1 1 d . . . A 1
H123 H 0.821372 0.317772 0.131178 0.037 Uiso 1 1 calc R U . A 1
C124 C 0.7518(5) 0.2697(4) 0.2469(3) 0.0303(11) Uani 1 1 d . . . A 1
H124 H 0.817347 0.21626 0.261755 0.036 Uiso 1 1 calc R U . A 1
C125 C 0.6521(5) 0.2892(3) 0.3034(3) 0.0280(10) Uani 1 1 d . . . A 1
H125 H 0.652215 0.249673 0.356484 0.034 Uiso 1 1 calc R U . A 1
C126 C 0.5520(4) 0.3678(3) 0.2810(3) 0.0205(9) Uani 1 1 d . . . A 1
H126 H 0.485529 0.380625 0.319008 0.025 Uiso 1 1 calc R U . A 1
C211 C 0.1989(4) 0.3654(3) 0.3791(3) 0.0211(9) Uani 1 1 d . . . A 1
C212 C 0.2861(5) 0.2793(3) 0.3845(3) 0.0280(10) Uani 1 1 d . . . A 1
H212 H 0.327073 0.265082 0.337358 0.034 Uiso 1 1 calc R U . A 1
C213 C 0.3123(5) 0.2146(4) 0.4600(4) 0.0369(13) Uani 1 1 d . . . A 1
H213 H 0.370322 0.157105 0.463179 0.044 Uiso 1 1 calc R U . A 1
C214 C 0.2530(5) 0.2352(4) 0.5297(3) 0.0386(14) Uani 1 1 d . . . A 1
H214 H 0.271923 0.191958 0.580069 0.046 Uiso 1 1 calc R U . A 1
C215 C 0.1655(5) 0.3194(4) 0.5257(3) 0.0348(12) Uani 1 1 d . . . A 1
H215 H 0.124911 0.332708 0.573253 0.042 Uiso 1 1 calc R U . A 1
C216 C 0.1378(5) 0.3846(4) 0.4505(3) 0.0260(10) Uani 1 1 d . . . A 1
H216 H 0.078219 0.441309 0.447879 0.031 Uiso 1 1 calc R U . A 1
C221 C -0.0007(4) 0.4978(3) 0.2907(3) 0.0198(9) Uani 1 1 d . . . A 1
C222 C -0.0697(5) 0.4381(4) 0.2943(3) 0.0272(10) Uani 1 1 d . . . A 1
H222 H -0.029492 0.376636 0.295325 0.033 Uiso 1 1 calc R U . A 1
C223 C -0.1976(5) 0.4698(4) 0.2964(3) 0.0331(12) Uani 1 1 d . . . A 1
H223 H -0.243233 0.429699 0.299109 0.04 Uiso 1 1 calc R U . A 1
C224 C -0.2575(5) 0.5614(4) 0.2946(3) 0.0349(12) Uani 1 1 d . . . A 1
H224 H -0.343336 0.582989 0.294715 0.042 Uiso 1 1 calc R U . A 1
C225 C -0.1912(5) 0.6206(4) 0.2925(3) 0.0306(11) Uani 1 1 d . . . A 1
H225 H -0.232306 0.681556 0.292654 0.037 Uiso 1 1 calc R U . A 1
C226 C -0.0621(4) 0.5893(3) 0.2903(3) 0.0233(9) Uani 1 1 d . . . A 1
H226 H -0.017209 0.629538 0.288538 0.028 Uiso 1 1 calc R U . A 1
N1 N 0.1004(3) 0.7496(2) 0.4458(2) 0.0189(7) Uani 1 1 d . . . A 1
N2 N 0.1713(3) 0.6679(3) 0.1623(2) 0.0185(7) Uani 1 1 d . . . A 1
H1 H 0.098247 0.718634 0.414642 0.028 Uiso 1 1 d R U . A 1
N3 N 0.3295(3) 0.6862(2) 0.2431(2) 0.0165(7) Uani 1 1 d . . . A 1
O1 O 0.1541(3) 0.6076(2) 0.36741(17) 0.0154(6) Uani 1 1 d . . . A 1
O2 O 0.3383(3) 0.50766(19) 0.37549(17) 0.0145(6) Uani 1 1 d . . . A 1
F1 F 0.6035(8) 0.9414(5) 0.3035(5) 0.063(2) Uani 0.5 1 d . . P B 1
F2 F 0.4005(9) 0.9869(9) 0.3370(6) 0.093(4) Uani 0.5 1 d . . P B 1
F3 F 0.4720(6) 1.0372(4) 0.2089(4) 0.0354(14) Uani 0.5 1 d . . P B 1
F4 F 0.5896(12) 1.0971(9) 0.2545(9) 0.127(6) Uani 0.5 1 d . . P B 1
F5 F 0.5234(11) 1.0322(10) 0.3825(8) 0.133(7) Uani 0.5 1 d . . P B 1
F6 F 0.3977(12) 1.1333(8) 0.2832(10) 0.130(6) Uani 0.5 1 d . . P B 1
F7 F 0.0585(4) 0.3947(3) 0.0513(2) 0.0605(11) Uani 1 1 d . . . C 1
F8 F 0.1251(3) 0.5234(3) -0.0001(2) 0.0525(10) Uani 1 1 d . . . C 1
F9 F -0.0505(3) 0.5272(3) 0.0824(2) 0.0463(8) Uani 1 1 d . . . C 1
P1 P 0.40984(10) 0.51777(8) 0.16719(6) 0.0163(2) Uani 1 1 d . . . A 1
P2 P 0.16948(10) 0.45627(7) 0.28182(6) 0.0160(2) Uani 1 1 d . . . A 1
P3 P 0.5047(3) 1.0337(2) 0.29457(19) 0.0358(7) Uani 0.5 1 d . . P B 1
P4 P 0 0.5 0 0.0281(4) Uani 1 2 d S . P C 1
Cl1 Cl 0.03465(12) 0.81184(8) 0.59680(7) 0.0299(3) Uani 1 1 d . . . A 1
Cl2 Cl -0.01211(12) 0.83929(9) 0.28736(7) 0.0334(3) Uani 1 1 d . . . A 1
Ru1 Ru 0.26439(3) 0.57101(2) 0.25909(2) 0.01305(12) Uani 1 1 d . . . A 1
S1 S 0.2978(3) 1.0111(2) -0.0703(2) 0.0455(7) Uani 0.5 1 d . . P D 2
S1A S 0.2671(3) 1.0877(3) -0.0400(3) 0.0599(9) Uani 0.5 1 d D . P E 1
C1A C 0.4091(9) 1.0398(12) -0.0345(13) 0.188(8) Uani 1 1 d D . . E 1
H1AA H 0.453955 1.085222 -0.061804 0.282 Uiso 1 1 calc R U . E 1
H1AB H 0.426019 1.013864 0.02152 0.282 Uiso 1 1 calc R U . E 1
H1AC H 0.434712 0.991011 -0.059936 0.282 Uiso 1 1 calc R U . E 1
C2A C 0.2766(9) 1.1289(6) -0.1412(6) 0.080(3) Uani 1 1 d . . . E 1
H2AA H 0.340721 1.085251 -0.163753 0.121 Uiso 1 1 calc R U . E 1
H2AB H 0.295734 1.187536 -0.158094 0.121 Uiso 1 1 calc R U . E 1
H2AC H 0.1988 1.137519 -0.159929 0.121 Uiso 1 1 calc R U . E 1
O1W O 0.8038(16) 1.0133(14) 0.1193(9) 0.107(5) Uani 0.5 1 d . . P F 1
H1WA H 0.788235 1.068418 0.086815 0.161 Uiso 0.5 1 d R U P F 1
H1WB H 0.787165 0.972009 0.102655 0.161 Uiso 0.5 1 d R U P F 1
O2W O 0.7849(16) 1.0689(15) 0.1575(10) 0.118(6) Uani 0.5 1 d . . P G 2
H2WA H 0.851567 1.077385 0.163976 0.176 Uiso 0.5 1 d R U P G 2
H2WB H 0.723147 1.106156 0.175686 0.176 Uiso 0.5 1 d R U P G 2
O1S O 0.2154(7) 1.0190(6) -0.0008(7) 0.158(5) Uani 1 1 d . . . E 1
S2 S 0.1256(7) 1.0908(4) 0.1663(3) 0.0950(10) Uani 0.5 1 d D . P H 1
O2S O 0.1701(14) 1.1639(8) 0.1362(8) 0.0950(10) Uani 0.5 1 d D . P H 1
C4A C 0.1389(12) 1.0309(8) 0.2659(6) 0.0950(10) Uani 1 1 d . . . H 1
H4AA H 0.103212 0.979895 0.280165 0.143 Uiso 1 1 calc R U . H 1
H4AB H 0.224894 1.007259 0.275715 0.143 Uiso 1 1 calc R U . H 1
H4AC H 0.09607 1.071705 0.298412 0.143 Uiso 1 1 calc R U . H 1
C3A C -0.0033(11) 1.1195(8) 0.1555(6) 0.0950(10) Uani 1 1 d . . . H 1
H3AA H -0.035732 1.066421 0.177403 0.143 Uiso 1 1 calc R U . H 1
H3AB H -0.046339 1.165118 0.183304 0.143 Uiso 1 1 calc R U . H 1
H3AC H -0.014584 1.146171 0.098613 0.143 Uiso 1 1 calc R U . H 1
O2SA O 0.2319(15) 1.1230(10) 0.2163(8) 0.0950(10) Uani 0.5 1 d . . P I 2
S2A S 0.0780(6) 1.1644(4) 0.1945(3) 0.0950(10) Uani 0.5 1 d . . P I 2



#----------------------------------------------------------------------------#
#                   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
C1 O2 1.267(5) . ?
C1 O1 1.278(5) . ?
C1 C2 1.511(5) . ?
C1 Ru1 2.535(4) . ?
C231 C132 1.530(6) . ?
C231 P2 1.844(4) . ?
C231 H23A 0.97 . ?
C231 H23B 0.97 . ?
C2 C3 1.518(6) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 C8 1.397(6) . ?
C3 C4 1.407(6) . ?
C4 C5 1.399(6) . ?
C4 N1 1.405(5) . ?
C5 C6 1.390(7) . ?
C5 H5 0.93 . ?
C6 C7 1.391(7) . ?
C6 H6 0.93 . ?
C7 C8 1.379(6) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C9 N1 1.393(6) . ?
C9 C14 1.401(6) . ?
C9 C10 1.402(6) . ?
C10 C11 1.385(7) . ?
C10 Cl1 1.737(5) . ?
C11 C12 1.380(8) . ?
C11 H11 0.93 . ?
C12 C13 1.382(8) . ?
C12 H12 0.93 . ?
C13 C14 1.388(7) . ?
C13 H13 0.93 . ?
C14 Cl2 1.748(5) . ?
C131 C132 1.528(7) . ?
C131 P1 1.840(4) . ?
C131 H13A 0.97 . ?
C131 H13B 0.97 . ?
C15 N2 1.356(6) . ?
C15 C16 1.378(7) . ?
C15 H15 0.93 . ?
C16 C17 1.375(8) . ?
C16 H16 0.93 . ?
C17 C18 1.383(7) . ?
C17 H17 0.93 . ?
C132 H13C 0.97 . ?
C132 H13D 0.97 . ?
C18 C19 1.389(7) . ?
C18 H18 0.93 . ?
C19 N2 1.362(6) . ?
C19 C20 1.475(6) . ?
C20 N3 1.349(6) . ?
C20 C21 1.387(6) . ?
C21 C22 1.379(7) . ?
C21 H21 0.93 . ?
C22 C23 1.398(7) . ?
C22 H22 0.93 . ?
C23 C24 1.381(7) . ?
C23 H23 0.93 . ?
C24 N3 1.340(6) . ?
C24 H24 0.93 . ?
C111 C116 1.397(7) . ?
C111 C112 1.399(7) . ?
C111 P1 1.824(5) . ?
C112 C113 1.397(8) . ?
C112 H112 0.93 . ?
C113 C114 1.362(10) . ?
C113 H113 0.93 . ?
C114 C115 1.379(10) . ?
C114 H114 0.93 . ?
C115 C116 1.393(8) . ?
C115 H115 0.93 . ?
C116 H116 0.93 . ?
C121 C126 1.392(6) . ?
C121 C122 1.400(6) . ?
C121 P1 1.828(4) . ?
C122 C123 1.388(7) . ?
C122 H122 0.93 . ?
C123 C124 1.384(7) . ?
C123 H123 0.93 . ?
C124 C125 1.389(7) . ?
C124 H124 0.93 . ?
C125 C126 1.393(7) . ?
C125 H125 0.93 . ?
C126 H126 0.93 . ?
C211 C212 1.392(7) . ?
C211 C216 1.393(7) . ?
C211 P2 1.829(5) . ?
C212 C213 1.390(7) . ?
C212 H212 0.93 . ?
C213 C214 1.370(9) . ?
C213 H213 0.93 . ?
C214 C215 1.375(9) . ?
C214 H214 0.93 . ?
C215 C216 1.393(7) . ?
C215 H215 0.93 . ?
C216 H216 0.93 . ?
C221 C226 1.391(7) . ?
C221 C222 1.395(7) . ?
C221 P2 1.838(4) . ?
C222 C223 1.383(7) . ?
C222 H222 0.93 . ?
C223 C224 1.384(8) . ?
C223 H223 0.93 . ?
C224 C225 1.372(8) . ?
C224 H224 0.93 . ?
C225 C226 1.396(7) . ?
C225 H225 0.93 . ?
C226 H226 0.93 . ?
N1 H1 0.8578 . ?
N2 Ru1 2.061(4) . ?
N3 Ru1 2.102(4) . ?
O1 Ru1 2.215(3) . ?
O2 Ru1 2.149(3) . ?
F1 P3 1.514(8) . ?
F2 P3 1.544(9) . ?
F3 P3 1.595(7) . ?
F4 P3 1.531(9) . ?
F5 P3 1.590(10) . ?
F6 P3 1.634(9) . ?
F7 P4 1.594(4) . ?
F8 P4 1.590(3) . ?
F9 P4 1.599(3) . ?
P1 Ru1 2.2537(11) . ?
P2 Ru1 2.2948(11) . ?
S1A O1S 1.328(8) . ?
S1A C1A 1.563(9) . ?
S1A C2A 1.666(10) . ?
C1A H1AA 0.96 . ?
C1A H1AB 0.96 . ?
C1A H1AC 0.96 . ?
C2A H2AA 0.96 . ?
C2A H2AB 0.96 . ?
C2A H2AC 0.96 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8845 . ?
O2W H2WA 0.85 . ?
O2W H2WB 0.8499 . ?
S2 O2S 1.320(5) . ?
S2 C3A 1.426(13) . ?
S2 C4A 1.693(11) . ?
C4A H4AA 0.96 . ?
C4A H4AB 0.96 . ?
C4A H4AC 0.96 . ?
C3A H3AA 0.96 . ?
C3A H3AB 0.96 . ?
C3A H3AC 0.96 . ?
O2SA S2A 1.738(17) . ?

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
O2 C1 O1 118.5(4) . . ?
O2 C1 C2 121.4(4) . . ?
O1 C1 C2 119.9(4) . . ?
O2 C1 Ru1 57.9(2) . . ?
O1 C1 Ru1 60.9(2) . . ?
C2 C1 Ru1 171.3(3) . . ?
C132 C231 P2 117.6(3) . . ?
C132 C231 H23A 107.9 . . ?
P2 C231 H23A 107.9 . . ?
C132 C231 H23B 107.9 . . ?
P2 C231 H23B 107.9 . . ?
H23A C231 H23B 107.2 . . ?
C1 C2 C3 108.5(3) . . ?
C1 C2 H2A 110 . . ?
C3 C2 H2A 110 . . ?
C1 C2 H2B 110 . . ?
C3 C2 H2B 110 . . ?
H2A C2 H2B 108.4 . . ?
C8 C3 C4 118.7(4) . . ?
C8 C3 C2 120.4(4) . . ?
C4 C3 C2 120.9(4) . . ?
C5 C4 N1 121.3(4) . . ?
C5 C4 C3 119.4(4) . . ?
N1 C4 C3 119.2(4) . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C3 121.8(4) . . ?
C7 C8 H8 119.1 . . ?
C3 C8 H8 119.1 . . ?
N1 C9 C14 121.8(4) . . ?
N1 C9 C10 122.5(4) . . ?
C14 C9 C10 115.5(4) . . ?
C11 C10 C9 122.3(4) . . ?
C11 C10 Cl1 118.5(4) . . ?
C9 C10 Cl1 119.2(3) . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 118.8(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C9 123.2(4) . . ?
C13 C14 Cl2 118.4(4) . . ?
C9 C14 Cl2 118.3(3) . . ?
C132 C131 P1 112.3(3) . . ?
C132 C131 H13A 109.2 . . ?
P1 C131 H13A 109.2 . . ?
C132 C131 H13B 109.2 . . ?
P1 C131 H13B 109.2 . . ?
H13A C131 H13B 107.9 . . ?
N2 C15 C16 123.4(5) . . ?
N2 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C17 C16 C15 119.2(5) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 118.5(5) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C131 C132 C231 114.7(4) . . ?
C131 C132 H13C 108.6 . . ?
C231 C132 H13C 108.6 . . ?
C131 C132 H13D 108.6 . . ?
C231 C132 H13D 108.6 . . ?
H13C C132 H13D 107.6 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
N2 C19 C18 121.5(4) . . ?
N2 C19 C20 115.6(4) . . ?
C18 C19 C20 122.8(4) . . ?
N3 C20 C21 121.3(4) . . ?
N3 C20 C19 115.1(4) . . ?
C21 C20 C19 123.6(4) . . ?
C22 C21 C20 119.3(5) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 118.0(4) . . ?
C24 C23 H23 121 . . ?
C22 C23 H23 121 . . ?
N3 C24 C23 122.7(4) . . ?
N3 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C116 C111 C112 118.7(5) . . ?
C116 C111 P1 120.4(4) . . ?
C112 C111 P1 120.6(4) . . ?
C113 C112 C111 120.2(6) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C114 C113 C112 120.4(6) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C113 C114 C115 120.2(5) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C114 C115 C116 120.5(6) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C115 C116 C111 119.9(5) . . ?
C115 C116 H116 120 . . ?
C111 C116 H116 120 . . ?
C126 C121 C122 119.2(4) . . ?
C126 C121 P1 120.0(3) . . ?
C122 C121 P1 120.2(3) . . ?
C123 C122 C121 120.5(4) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C124 C123 C122 119.9(4) . . ?
C124 C123 H123 120 . . ?
C122 C123 H123 120 . . ?
C123 C124 C125 120.0(4) . . ?
C123 C124 H124 120 . . ?
C125 C124 H124 120 . . ?
C124 C125 C126 120.2(4) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C121 C126 C125 120.1(4) . . ?
C121 C126 H126 120 . . ?
C125 C126 H126 120 . . ?
C212 C211 C216 118.8(4) . . ?
C212 C211 P2 122.0(4) . . ?
C216 C211 P2 119.1(4) . . ?
C213 C212 C211 120.3(5) . . ?
C213 C212 H212 119.9 . . ?
C211 C212 H212 119.9 . . ?
C214 C213 C212 120.3(5) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C213 C214 C215 120.4(5) . . ?
C213 C214 H214 119.8 . . ?
C215 C214 H214 119.8 . . ?
C214 C215 C216 119.9(5) . . ?
C214 C215 H215 120 . . ?
C216 C215 H215 120 . . ?
C215 C216 C211 120.3(5) . . ?
C215 C216 H216 119.8 . . ?
C211 C216 H216 119.8 . . ?
C226 C221 C222 119.2(4) . . ?
C226 C221 P2 121.1(3) . . ?
C222 C221 P2 119.6(4) . . ?
C223 C222 C221 120.3(5) . . ?
C223 C222 H222 119.8 . . ?
C221 C222 H222 119.8 . . ?
C222 C223 C224 119.9(5) . . ?
C222 C223 H223 120 . . ?
C224 C223 H223 120 . . ?
C225 C224 C223 120.5(5) . . ?
C225 C224 H224 119.8 . . ?
C223 C224 H224 119.8 . . ?
C224 C225 C226 120.1(5) . . ?
C224 C225 H225 120 . . ?
C226 C225 H225 120 . . ?
C221 C226 C225 120.0(5) . . ?
C221 C226 H226 120 . . ?
C225 C226 H226 120 . . ?
C9 N1 C4 124.2(4) . . ?
C9 N1 H1 117.6 . . ?
C4 N1 H1 110.8 . . ?
C15 N2 C19 117.2(4) . . ?
C15 N2 Ru1 127.3(3) . . ?
C19 N2 Ru1 115.5(3) . . ?
C24 N3 C20 119.3(4) . . ?
C24 N3 Ru1 125.7(3) . . ?
C20 N3 Ru1 115.0(3) . . ?
C1 O1 Ru1 88.9(2) . . ?
C1 O2 Ru1 92.1(2) . . ?
C111 P1 C121 104.0(2) . . ?
C111 P1 C131 103.7(2) . . ?
C121 P1 C131 99.6(2) . . ?
C111 P1 Ru1 112.36(14) . . ?
C121 P1 Ru1 119.55(14) . . ?
C131 P1 Ru1 115.60(15) . . ?
C211 P2 C221 101.7(2) . . ?
C211 P2 C231 104.7(2) . . ?
C221 P2 C231 100.4(2) . . ?
C211 P2 Ru1 113.51(14) . . ?
C221 P2 Ru1 113.78(15) . . ?
C231 P2 Ru1 120.46(16) . . ?
F1 P3 F4 97.4(7) . . ?
F1 P3 F2 93.3(6) . . ?
F4 P3 F2 169.0(8) . . ?
F1 P3 F5 90.5(5) . . ?
F4 P3 F5 91.2(9) . . ?
F2 P3 F5 86.3(8) . . ?
F1 P3 F3 93.1(4) . . ?
F4 P3 F3 92.5(6) . . ?
F2 P3 F3 89.3(5) . . ?
F5 P3 F3 174.5(6) . . ?
F1 P3 F6 178.9(5) . . ?
F4 P3 F6 82.6(9) . . ?
F2 P3 F6 86.7(8) . . ?
F5 P3 F6 90.6(6) . . ?
F3 P3 F6 85.8(5) . . ?
F8 P4 F8 180 . 2_565 ?
F8 P4 F7 90.1(2) . 2_565 ?
F8 P4 F7 89.9(2) 2_565 2_565 ?
F8 P4 F7 89.9(2) . . ?
F8 P4 F7 90.1(2) 2_565 . ?
F7 P4 F7 180 2_565 . ?
F8 P4 F9 90.81(18) . 2_565 ?
F8 P4 F9 89.19(18) 2_565 2_565 ?
F7 P4 F9 90.0(2) 2_565 2_565 ?
F7 P4 F9 90.0(2) . 2_565 ?
F8 P4 F9 89.19(18) . . ?
F8 P4 F9 90.81(18) 2_565 . ?
F7 P4 F9 90.0(2) 2_565 . ?
F7 P4 F9 90.0(2) . . ?
F9 P4 F9 180 2_565 . ?
N2 Ru1 N3 78.60(14) . . ?
N2 Ru1 O2 161.39(13) . . ?
N3 Ru1 O2 89.03(12) . . ?
N2 Ru1 O1 104.43(12) . . ?
N3 Ru1 O1 84.62(12) . . ?
O2 Ru1 O1 60.14(11) . . ?
N2 Ru1 P1 87.32(10) . . ?
N3 Ru1 P1 93.69(10) . . ?
O2 Ru1 P1 107.50(8) . . ?
O1 Ru1 P1 167.49(8) . . ?
N2 Ru1 P2 98.63(11) . . ?
N3 Ru1 P2 172.76(10) . . ?
O2 Ru1 P2 91.96(8) . . ?
O1 Ru1 P2 89.65(8) . . ?
P1 Ru1 P2 92.85(4) . . ?
N2 Ru1 C1 133.43(13) . . ?
N3 Ru1 C1 84.62(13) . . ?
O2 Ru1 C1 29.96(12) . . ?
O1 Ru1 C1 30.27(12) . . ?
P1 Ru1 C1 137.27(10) . . ?
P2 Ru1 C1 92.66(9) . . ?
O1S S1A C1A 104.1(8) . . ?
O1S S1A C2A 121.1(8) . . ?
C1A S1A C2A 95.4(9) . . ?
S1A C1A H1AA 109.5 . . ?
S1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
S1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
S1A C2A H2AA 109.5 . . ?
S1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
S1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
H1WA O1W H1WB 114.9 . . ?
H2WA O2W H2WB 109.5 . . ?
O2S S2 C3A 109.4(10) . . ?
O2S S2 C4A 117.6(8) . . ?
C3A S2 C4A 106.4(7) . . ?
S2 C4A H4AA 109.5 . . ?
S2 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
S2 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
S2 C3A H3AA 109.5 . . ?
S2 C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
S2 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
