# 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_cisdppelap
_database_code_depnum_ccdc_archive 'CCDC 1947785'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2019-08-19 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

_audit_creation_date             2014-11-22T19:12:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        ?
_chemical_name_common            cisdppeLAP
_chemical_formula_moiety         '2(C51 H45 N2 O3 P2 Ru), 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C53 H50 F6 N2 O3.50 P3 Ru'
_chemical_formula_weight         1078.93
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

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

_space_group_name_Hall           'I -4'
_space_group_IT_number           82
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        I-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   28.638(1)
_cell_length_b                   28.638(1)
_cell_length_c                   13.096(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10740.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11713
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.682
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.089
1 0 0 0.14
0 0 1 0.321
0 0 -1 0.328
0 1 0 0.111
0 -1 0 0.112
0 -7 -1 0.14
0 7 1 0.161
17 18 -1 0.107
-16 -17 -1 0.096

_exptl_special_details           ?

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

_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.918

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.12107E-2
_diffrn_orient_matrix_ub_12      -0.332323E-1
_diffrn_orient_matrix_ub_13      0.233509E-1
_diffrn_orient_matrix_ub_21      -0.347061E-1
_diffrn_orient_matrix_ub_22      0
_diffrn_orient_matrix_ub_23      0.85969E-2
_diffrn_orient_matrix_ub_31      -0.37422E-2
_diffrn_orient_matrix_ub_32      -0.107517E-1
_diffrn_orient_matrix_ub_33      -0.721751E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_number            20830
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             9874
_reflns_number_gt                6797
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0543P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9874
_refine_ls_number_parameters     642
_refine_ls_number_restraints     402
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.057

#----------------------------------------------------------------------------#
#                   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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.236463(13) 0.420546(11) 0.36830(3) 0.05203(10) Uani 1 1 d . . .
C1 C 0.19284(16) 0.38679(15) 0.1848(3) 0.0539(10) Uani 1 1 d U . .
C2 C 0.17958(17) 0.35202(16) 0.2634(4) 0.0583(11) Uani 1 1 d U . .
C3 C 0.15843(16) 0.31155(16) 0.2339(4) 0.0588(11) Uani 1 1 d U . .
C4 C 0.15004(14) 0.30106(15) 0.1281(4) 0.0578(10) Uani 1 1 d U . .
C5 C 0.15569(16) 0.33984(17) 0.0513(4) 0.0596(11) Uani 1 1 d U . .
C6 C 0.17733(16) 0.38203(17) 0.0791(4) 0.0580(11) Uani 1 1 d U . .
C7 C 0.18077(19) 0.4182(2) 0.0085(4) 0.0733(14) Uani 1 1 d U . .
H7 H 0.1957 0.4459 0.0262 0.088 Uiso 1 1 calc R . .
C8 C 0.1619(2) 0.4129(2) -0.0879(4) 0.0821(16) Uani 1 1 d U . .
H8 H 0.1624 0.4378 -0.1336 0.099 Uiso 1 1 calc R . .
C9 C 0.1426(2) 0.3713(2) -0.1162(4) 0.0839(16) Uani 1 1 d U . .
H9 H 0.1311 0.3676 -0.182 0.101 Uiso 1 1 calc R . .
C10 C 0.14002(18) 0.3345(2) -0.0474(4) 0.0755(15) Uani 1 1 d U . .
H10 H 0.1276 0.306 -0.0681 0.091 Uiso 1 1 calc R . .
C11 C 0.14640(19) 0.27525(17) 0.3142(4) 0.0705(13) Uani 1 1 d U . .
H11A H 0.1297 0.2903 0.3695 0.085 Uiso 1 1 calc R . .
H11B H 0.1258 0.2521 0.2842 0.085 Uiso 1 1 calc R . .
C12 C 0.1883(2) 0.25131(17) 0.3563(6) 0.0883(17) Uani 1 1 d U . .
H12 H 0.2064 0.2352 0.309 0.106 Uiso 1 1 calc R . .
C13 C 0.2035(2) 0.2497(2) 0.4530(7) 0.099(2) Uani 1 1 d U . .
C14 C 0.1774(3) 0.2759(3) 0.5392(6) 0.138(3) Uani 1 1 d U . .
H14A H 0.1805 0.3089 0.5292 0.207 Uiso 1 1 calc R . .
H14B H 0.1906 0.2674 0.604 0.207 Uiso 1 1 calc R . .
H14C H 0.1449 0.2675 0.538 0.207 Uiso 1 1 calc R . .
C15 C 0.2475(3) 0.2234(3) 0.4828(10) 0.176(5) Uani 1 1 d U . .
H15A H 0.2602 0.2082 0.4237 0.264 Uiso 1 1 calc R . .
H15B H 0.24 0.2005 0.5337 0.264 Uiso 1 1 calc R . .
H15C H 0.27 0.2449 0.5098 0.264 Uiso 1 1 calc R . .
C16 C 0.23759(19) 0.41588(17) 0.6025(3) 0.0653(11) Uani 1 1 d U . .
H16 H 0.2163 0.4404 0.5999 0.078 Uiso 1 1 calc R . .
C17 C 0.2496(2) 0.3994(2) 0.6967(4) 0.0837(17) Uani 1 1 d U . .
H17 H 0.2376 0.4123 0.7563 0.1 Uiso 1 1 calc R . .
C18 C 0.2815(2) 0.3614(2) 0.6987(5) 0.0931(19) Uani 1 1 d U . .
H18 H 0.2905 0.3485 0.7608 0.112 Uiso 1 1 calc R . .
C19 C 0.2986(2) 0.3441(2) 0.6119(4) 0.0816(15) Uani 1 1 d U . .
H19 H 0.3194 0.3192 0.6136 0.098 Uiso 1 1 calc R . .
C20 C 0.28512(18) 0.36351(16) 0.5182(4) 0.0639(12) Uani 1 1 d U . .
C21 C 0.30538(19) 0.34906(18) 0.4213(4) 0.0697(13) Uani 1 1 d U . .
C22 C 0.3383(2) 0.3131(2) 0.4114(6) 0.098(2) Uani 1 1 d U . .
H22 H 0.3469 0.2953 0.4678 0.117 Uiso 1 1 calc R . .
C23 C 0.3574(3) 0.3044(3) 0.3183(6) 0.109(2) Uani 1 1 d U . .
H23 H 0.3802 0.2815 0.3111 0.13 Uiso 1 1 calc R . .
C24 C 0.3426(3) 0.3302(3) 0.2333(6) 0.110(2) Uani 1 1 d U . .
H24 H 0.3555 0.3248 0.1692 0.131 Uiso 1 1 calc R . .
C25 C 0.3093(2) 0.36291(19) 0.2463(4) 0.0742(15) Uani 1 1 d U . .
H25 H 0.2986 0.3791 0.1894 0.089 Uiso 1 1 calc R . .
C111 C 0.30296(17) 0.51826(16) 0.2808(4) 0.0592(12) Uani 1 1 d U . .
C112 C 0.2853(2) 0.51174(19) 0.1832(4) 0.0736(14) Uani 1 1 d U . .
H112 H 0.2648 0.4871 0.1717 0.088 Uiso 1 1 calc R . .
C113 C 0.2968(2) 0.5400(2) 0.1042(4) 0.0901(18) Uani 1 1 d U . .
H113 H 0.2841 0.5347 0.0399 0.108 Uiso 1 1 calc R . .
C114 C 0.3265(2) 0.5755(2) 0.1188(5) 0.0837(16) Uani 1 1 d U . .
H114 H 0.3345 0.5946 0.0642 0.1 Uiso 1 1 calc R . .
C115 C 0.3447(2) 0.5837(2) 0.2105(5) 0.0917(18) Uani 1 1 d U . .
H115 H 0.3655 0.6083 0.2189 0.11 Uiso 1 1 calc R . .
C116 C 0.3330(2) 0.55601(19) 0.2942(5) 0.0819(16) Uani 1 1 d U . .
H116 H 0.3452 0.5627 0.3585 0.098 Uiso 1 1 calc R . .
C121 C 0.33870(18) 0.47000(18) 0.4517(4) 0.0691(13) Uani 1 1 d U . .
C122 C 0.3458(2) 0.4751(2) 0.5575(5) 0.096(2) Uani 1 1 d U . .
H122 H 0.3228 0.4884 0.5983 0.115 Uiso 1 1 calc R . .
C123 C 0.3874(3) 0.4601(3) 0.6003(7) 0.118(3) Uani 1 1 d U . .
H123 H 0.3907 0.4621 0.6708 0.141 Uiso 1 1 calc R . .
C124 C 0.4210(4) 0.4440(4) 0.5492(11) 0.149(5) Uani 1 1 d U . .
H124 H 0.4488 0.4364 0.5818 0.178 Uiso 1 1 calc R . .
C125 C 0.4167(3) 0.4375(3) 0.4428(10) 0.140(4) Uani 1 1 d U . .
H125 H 0.4409 0.4242 0.4053 0.168 Uiso 1 1 calc R . .
C126 C 0.3748(2) 0.4515(2) 0.3941(6) 0.096(2) Uani 1 1 d U . .
H126 H 0.3716 0.4482 0.3238 0.115 Uiso 1 1 calc R . .
C131 C 0.25506(18) 0.52494(18) 0.4702(4) 0.0687(13) Uani 1 1 d U . .
H13A H 0.2547 0.5138 0.5402 0.082 Uiso 1 1 calc R . .
H13B H 0.2713 0.5546 0.4684 0.082 Uiso 1 1 calc R . .
C211 C 0.14232(19) 0.48501(18) 0.2852(4) 0.0673(13) Uani 1 1 d U . .
C212 C 0.1555(2) 0.5161(2) 0.2099(5) 0.0857(17) Uani 1 1 d U . .
H212 H 0.1818 0.5347 0.2185 0.103 Uiso 1 1 calc R . .
C213 C 0.1284(3) 0.5195(3) 0.1188(5) 0.106(2) Uani 1 1 d U . .
H213 H 0.1377 0.5396 0.0668 0.127 Uiso 1 1 calc R . .
C214 C 0.0901(3) 0.4941(3) 0.1079(6) 0.117(3) Uani 1 1 d U . .
H214 H 0.0716 0.4973 0.0499 0.14 Uiso 1 1 calc R . .
C215 C 0.0779(3) 0.4631(3) 0.1823(5) 0.108(2) Uani 1 1 d U . .
H215 H 0.0513 0.445 0.1729 0.13 Uiso 1 1 calc R . .
C216 C 0.1029(2) 0.4574(2) 0.2697(4) 0.0831(16) Uani 1 1 d U . .
H216 H 0.0939 0.4355 0.3182 0.1 Uiso 1 1 calc R . .
C221 C 0.13407(17) 0.4642(2) 0.4963(4) 0.0680(13) Uani 1 1 d U . .
C222 C 0.1065(2) 0.5003(3) 0.5331(5) 0.0905(18) Uani 1 1 d U . .
H222 H 0.1111 0.5307 0.5101 0.109 Uiso 1 1 calc R . .
C223 C 0.0737(3) 0.4914(4) 0.6010(6) 0.121(3) Uani 1 1 d U . .
H223 H 0.0557 0.5162 0.6248 0.145 Uiso 1 1 calc R . .
C224 C 0.0649(3) 0.4489(4) 0.6372(6) 0.132(3) Uani 1 1 d U . .
H224 H 0.0407 0.4443 0.6836 0.159 Uiso 1 1 calc R . .
C225 C 0.0925(3) 0.4110(4) 0.6047(5) 0.117(3) Uani 1 1 d U . .
H225 H 0.088 0.3813 0.6316 0.141 Uiso 1 1 calc R . .
C226 C 0.12670(19) 0.4194(2) 0.5307(4) 0.0799(15) Uani 1 1 d U . .
H226 H 0.1444 0.3949 0.505 0.096 Uiso 1 1 calc R . .
C231 C 0.2056(2) 0.53082(18) 0.4315(5) 0.0834(17) Uani 1 1 d U . .
H23A H 0.2059 0.5507 0.3715 0.1 Uiso 1 1 calc R . .
H23B H 0.187 0.5462 0.4835 0.1 Uiso 1 1 calc R . .
N1 N 0.25403(13) 0.39966(12) 0.5129(3) 0.0556(9) Uani 1 1 d U . .
N2 N 0.29069(14) 0.37315(14) 0.3388(3) 0.0611(11) Uani 1 1 d U . .
O1 O 0.21750(11) 0.42120(11) 0.2122(2) 0.0584(8) Uani 1 1 d U . .
O2 O 0.19044(12) 0.36264(10) 0.3561(3) 0.0621(8) Uani 1 1 d U . .
O4 O 0.13709(12) 0.26242(12) 0.0980(3) 0.0750(10) Uani 1 1 d U . .
F1 F 0.2613(3) 0.5302(3) 0.7187(5) 0.225(3) Uani 1 1 d U . .
F2 F 0.2079(2) 0.5801(2) 0.7573(6) 0.200(3) Uani 1 1 d U . .
F3 F 0.26608(17) 0.56769(15) 0.8575(4) 0.1296(15) Uani 1 1 d U . .
F4 F 0.2470(2) 0.49333(15) 0.8669(5) 0.176(2) Uani 1 1 d U . .
F5 F 0.1916(3) 0.5044(3) 0.7552(5) 0.220(4) Uani 1 1 d U . .
F6 F 0.1972(2) 0.5407(3) 0.9016(5) 0.221(4) Uani 1 1 d U . .
P1 P 0.28456(4) 0.48280(4) 0.38814(9) 0.0552(3) Uani 1 1 d . . .
P2 P 0.17841(4) 0.47415(4) 0.39864(10) 0.0577(3) Uani 1 1 d . . .
P3 P 0.22728(7) 0.53631(6) 0.80724(12) 0.0873(5) Uani 1 1 d U . .
O1S O 0.3800(5) 0.4138(6) 0.0553(12) 0.145(5) Uani 0.5 1 d PU . .
C1S C 0.4143(12) 0.4290(10) 0.077(2) 0.198(11) Uani 0.5 1 d PU . .
H1S1 H 0.4061 0.4611 0.093 0.238 Uiso 0.5 1 calc PR . .
H1S2 H 0.4304 0.4307 0.0121 0.238 Uiso 0.5 1 calc PR . .
C3S C 0.3541(8) 0.4350(5) -0.0330(16) 0.141(7) Uani 0.5 1 d PU . .
H3S1 H 0.346 0.4674 -0.0207 0.169 Uiso 0.5 1 calc PR . .
H3S2 H 0.3714 0.4324 -0.0964 0.169 Uiso 0.5 1 calc PR . .
C4S C 0.3151(5) 0.4059(7) -0.0315(9) 0.126(7) Uani 0.5 1 d PU . .
H4S1 H 0.2939 0.4151 -0.0847 0.189 Uiso 0.5 1 calc PR . .
H4S2 H 0.2997 0.4085 0.0335 0.189 Uiso 0.5 1 calc PR . .
H4S3 H 0.3247 0.3742 -0.0421 0.189 Uiso 0.5 1 calc PR . .
C2S C 0.4462(7) 0.4213(11) 0.1367(16) 0.213(14) Uani 0.5 1 d PU . .
H2S1 H 0.4686 0.4462 0.1329 0.32 Uiso 0.5 1 calc PR . .
H2S2 H 0.461 0.3924 0.119 0.32 Uiso 0.5 1 calc PR . .
H2S3 H 0.4341 0.4194 0.2049 0.32 Uiso 0.5 1 calc PR . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 2.048(4) . ?
Ru1 N2 2.098(4) . ?
Ru1 O1 2.115(3) . ?
Ru1 O2 2.124(3) . ?
Ru1 P1 2.2678(12) . ?
Ru1 P2 2.2974(12) . ?
C1 O1 1.264(5) . ?
C1 C6 1.460(6) . ?
C1 C2 1.481(7) . ?
C2 O2 1.290(6) . ?
C2 C3 1.363(7) . ?
C3 C4 1.439(7) . ?
C3 C11 1.518(7) . ?
C4 O4 1.232(5) . ?
C4 C5 1.507(7) . ?
C5 C10 1.376(7) . ?
C5 C6 1.406(7) . ?
C6 C7 1.392(7) . ?
C7 C8 1.381(7) . ?
C7 H7 0.93 . ?
C8 C9 1.365(8) . ?
C8 H8 0.93 . ?
C9 C10 1.390(8) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C11 C12 1.487(8) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 C13 1.339(10) . ?
C12 H12 0.93 . ?
C13 C15 1.519(10) . ?
C13 C14 1.548(11) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 N1 1.346(6) . ?
C16 C17 1.366(7) . ?
C16 H16 0.93 . ?
C17 C18 1.421(8) . ?
C17 H17 0.93 . ?
C18 C19 1.333(8) . ?
C18 H18 0.93 . ?
C19 C20 1.401(7) . ?
C19 H19 0.93 . ?
C20 N1 1.368(6) . ?
C20 C21 1.455(7) . ?
C21 N2 1.350(7) . ?
C21 C22 1.402(8) . ?
C22 C23 1.359(9) . ?
C22 H22 0.93 . ?
C23 C24 1.402(10) . ?
C23 H23 0.93 . ?
C24 C25 1.348(9) . ?
C24 H24 0.93 . ?
C25 N2 1.355(6) . ?
C25 H25 0.93 . ?
C111 C112 1.387(7) . ?
C111 C116 1.393(7) . ?
C111 P1 1.813(5) . ?
C112 C113 1.353(7) . ?
C112 H112 0.93 . ?
C113 C114 1.341(8) . ?
C113 H113 0.93 . ?
C114 C115 1.330(9) . ?
C114 H114 0.93 . ?
C115 C116 1.394(8) . ?
C115 H115 0.93 . ?
C116 H116 0.93 . ?
C121 C126 1.386(8) . ?
C121 C122 1.409(8) . ?
C121 P1 1.797(5) . ?
C122 C123 1.385(10) . ?
C122 H122 0.93 . ?
C123 C124 1.259(14) . ?
C123 H123 0.93 . ?
C124 C125 1.411(14) . ?
C124 H124 0.93 . ?
C125 C126 1.415(10) . ?
C125 H125 0.93 . ?
C126 H126 0.93 . ?
C131 C231 1.514(8) . ?
C131 P1 1.824(5) . ?
C131 H13A 0.97 . ?
C131 H13B 0.97 . ?
C211 C212 1.381(7) . ?
C211 C216 1.392(8) . ?
C211 P2 1.837(6) . ?
C212 C213 1.426(9) . ?
C212 H212 0.93 . ?
C213 C214 1.325(10) . ?
C213 H213 0.93 . ?
C214 C215 1.362(10) . ?
C214 H214 0.93 . ?
C215 C216 1.360(8) . ?
C215 H215 0.93 . ?
C216 H216 0.93 . ?
C221 C226 1.376(8) . ?
C221 C222 1.388(8) . ?
C221 P2 1.824(5) . ?
C222 C223 1.318(10) . ?
C222 H222 0.93 . ?
C223 C224 1.331(12) . ?
C223 H223 0.93 . ?
C224 C225 1.408(12) . ?
C224 H224 0.93 . ?
C225 C226 1.400(8) . ?
C225 H225 0.93 . ?
C226 H226 0.93 . ?
C231 P2 1.851(5) . ?
C231 H23A 0.97 . ?
C231 H23B 0.97 . ?
F1 P3 1.525(6) . ?
F2 P3 1.519(5) . ?
F3 P3 1.573(4) . ?
F4 P3 1.563(5) . ?
F5 P3 1.532(6) . ?
F6 P3 1.512(6) . ?
O1S C1S 1.11(3) . ?
O1S C3S 1.50(2) . ?
C1S C2S 1.22(4) . ?
C1S H1S1 0.97 . ?
C1S H1S2 0.97 . ?
C3S C4S 1.39(2) . ?
C3S H3S1 0.97 . ?
C3S H3S2 0.97 . ?
C4S H4S1 0.96 . ?
C4S H4S2 0.96 . ?
C4S H4S3 0.96 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?

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
N1 Ru1 N2 78.45(15) . . ?
N1 Ru1 O1 163.53(13) . . ?
N2 Ru1 O1 91.02(14) . . ?
N1 Ru1 O2 89.65(14) . . ?
N2 Ru1 O2 86.58(15) . . ?
O1 Ru1 O2 77.00(13) . . ?
N1 Ru1 P1 88.54(11) . . ?
N2 Ru1 P1 94.59(11) . . ?
O1 Ru1 P1 105.05(9) . . ?
O2 Ru1 P1 177.60(10) . . ?
N1 Ru1 P2 102.29(11) . . ?
N2 Ru1 P2 178.33(12) . . ?
O1 Ru1 P2 88.59(9) . . ?
O2 Ru1 P2 94.91(9) . . ?
P1 Ru1 P2 83.94(5) . . ?
O1 C1 C6 120.8(4) . . ?
O1 C1 C2 118.0(4) . . ?
C6 C1 C2 121.2(4) . . ?
O2 C2 C3 125.0(5) . . ?
O2 C2 C1 115.7(4) . . ?
C3 C2 C1 119.3(4) . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 C11 119.2(5) . . ?
C4 C3 C11 119.1(4) . . ?
O4 C4 C3 123.1(5) . . ?
O4 C4 C5 118.8(5) . . ?
C3 C4 C5 118.1(4) . . ?
C10 C5 C6 118.9(5) . . ?
C10 C5 C4 120.6(5) . . ?
C6 C5 C4 120.5(4) . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 C1 122.6(4) . . ?
C5 C6 C1 117.4(4) . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.5(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 120.4(5) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C3 112.9(5) . . ?
C12 C11 H11A 109 . . ?
C3 C11 H11A 109 . . ?
C12 C11 H11B 109 . . ?
C3 C11 H11B 109 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C11 129.0(7) . . ?
C13 C12 H12 115.5 . . ?
C11 C12 H12 115.5 . . ?
C12 C13 C15 122.0(9) . . ?
C12 C13 C14 121.1(7) . . ?
C15 C13 C14 116.9(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 125.5(5) . . ?
N1 C16 H16 117.3 . . ?
C17 C16 H16 117.3 . . ?
C16 C17 C18 116.3(5) . . ?
C16 C17 H17 121.9 . . ?
C18 C17 H17 121.9 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.8(6) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
N1 C20 C19 121.6(5) . . ?
N1 C20 C21 115.5(4) . . ?
C19 C20 C21 122.7(5) . . ?
N2 C21 C22 120.7(5) . . ?
N2 C21 C20 115.4(5) . . ?
C22 C21 C20 123.9(6) . . ?
C23 C22 C21 119.2(6) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 119.7(6) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 118.6(6) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 N2 122.8(6) . . ?
C24 C25 H25 118.6 . . ?
N2 C25 H25 118.6 . . ?
C112 C111 C116 116.5(5) . . ?
C112 C111 P1 122.2(4) . . ?
C116 C111 P1 121.1(4) . . ?
C113 C112 C111 122.3(5) . . ?
C113 C112 H112 118.8 . . ?
C111 C112 H112 118.8 . . ?
C114 C113 C112 120.0(6) . . ?
C114 C113 H113 120 . . ?
C112 C113 H113 120 . . ?
C115 C114 C113 120.7(6) . . ?
C115 C114 H114 119.6 . . ?
C113 C114 H114 119.6 . . ?
C114 C115 C116 121.1(6) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 H115 119.5 . . ?
C111 C116 C115 119.4(6) . . ?
C111 C116 H116 120.3 . . ?
C115 C116 H116 120.3 . . ?
C126 C121 C122 117.9(6) . . ?
C126 C121 P1 118.1(5) . . ?
C122 C121 P1 124.0(5) . . ?
C123 C122 C121 119.3(8) . . ?
C123 C122 H122 120.3 . . ?
C121 C122 H122 120.3 . . ?
C124 C123 C122 123.8(9) . . ?
C124 C123 H123 118.1 . . ?
C122 C123 H123 118.1 . . ?
C123 C124 C125 120.4(9) . . ?
C123 C124 H124 119.8 . . ?
C125 C124 H124 119.8 . . ?
C124 C125 C126 118.8(9) . . ?
C124 C125 H125 120.6 . . ?
C126 C125 H125 120.6 . . ?
C121 C126 C125 119.7(8) . . ?
C121 C126 H126 120.1 . . ?
C125 C126 H126 120.1 . . ?
C231 C131 P1 108.0(4) . . ?
C231 C131 H13A 110.1 . . ?
P1 C131 H13A 110.1 . . ?
C231 C131 H13B 110.1 . . ?
P1 C131 H13B 110.1 . . ?
H13A C131 H13B 108.4 . . ?
C212 C211 C216 118.9(6) . . ?
C212 C211 P2 122.2(5) . . ?
C216 C211 P2 118.5(4) . . ?
C211 C212 C213 119.5(6) . . ?
C211 C212 H212 120.3 . . ?
C213 C212 H212 120.3 . . ?
C214 C213 C212 120.2(6) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C213 C214 C215 119.5(7) . . ?
C213 C214 H214 120.3 . . ?
C215 C214 H214 120.3 . . ?
C216 C215 C214 123.0(7) . . ?
C216 C215 H215 118.5 . . ?
C214 C215 H215 118.5 . . ?
C215 C216 C211 118.8(6) . . ?
C215 C216 H216 120.6 . . ?
C211 C216 H216 120.6 . . ?
C226 C221 C222 119.6(6) . . ?
C226 C221 P2 118.8(4) . . ?
C222 C221 P2 121.6(5) . . ?
C223 C222 C221 119.8(8) . . ?
C223 C222 H222 120.1 . . ?
C221 C222 H222 120.1 . . ?
C222 C223 C224 123.5(9) . . ?
C222 C223 H223 118.3 . . ?
C224 C223 H223 118.3 . . ?
C223 C224 C225 119.4(7) . . ?
C223 C224 H224 120.3 . . ?
C225 C224 H224 120.3 . . ?
C226 C225 C224 118.0(8) . . ?
C226 C225 H225 121 . . ?
C224 C225 H225 121 . . ?
C221 C226 C225 119.7(7) . . ?
C221 C226 H226 120.2 . . ?
C225 C226 H226 120.2 . . ?
C131 C231 P2 112.0(4) . . ?
C131 C231 H23A 109.2 . . ?
P2 C231 H23A 109.2 . . ?
C131 C231 H23B 109.2 . . ?
P2 C231 H23B 109.2 . . ?
H23A C231 H23B 107.9 . . ?
C16 N1 C20 116.4(4) . . ?
C16 N1 Ru1 128.2(3) . . ?
C20 N1 Ru1 115.4(3) . . ?
C21 N2 C25 118.9(4) . . ?
C21 N2 Ru1 114.4(3) . . ?
C25 N2 Ru1 126.5(4) . . ?
C1 O1 Ru1 114.3(3) . . ?
C2 O2 Ru1 113.8(3) . . ?
C121 P1 C111 102.9(2) . . ?
C121 P1 C131 105.2(3) . . ?
C111 P1 C131 102.8(2) . . ?
C121 P1 Ru1 114.62(17) . . ?
C111 P1 Ru1 121.88(17) . . ?
C131 P1 Ru1 107.84(17) . . ?
C221 P2 C211 101.7(2) . . ?
C221 P2 C231 105.4(3) . . ?
C211 P2 C231 106.0(3) . . ?
C221 P2 Ru1 121.39(19) . . ?
C211 P2 Ru1 112.36(17) . . ?
C231 P2 Ru1 108.77(19) . . ?
F6 P3 F2 94.3(4) . . ?
F6 P3 F1 174.6(5) . . ?
F2 P3 F1 90.1(5) . . ?
F6 P3 F5 91.9(5) . . ?
F2 P3 F5 93.3(4) . . ?
F1 P3 F5 91.1(5) . . ?
F6 P3 F4 82.1(4) . . ?
F2 P3 F4 175.5(5) . . ?
F1 P3 F4 93.4(4) . . ?
F5 P3 F4 89.6(3) . . ?
F6 P3 F3 90.7(4) . . ?
F2 P3 F3 88.1(3) . . ?
F1 P3 F3 86.1(4) . . ?
F5 P3 F3 176.9(5) . . ?
F4 P3 F3 89.2(3) . . ?
C1S O1S C3S 118(3) . . ?
O1S C1S C2S 139(4) . . ?
O1S C1S H1S1 102.3 . . ?
C2S C1S H1S1 102.3 . . ?
O1S C1S H1S2 102.3 . . ?
C2S C1S H1S2 102.3 . . ?
H1S1 C1S H1S2 104.9 . . ?
C4S C3S O1S 98.3(14) . . ?
C4S C3S H3S1 112.1 . . ?
O1S C3S H3S1 112.1 . . ?
C4S C3S H3S2 112.1 . . ?
O1S C3S H3S2 112.1 . . ?
H3S1 C3S H3S2 109.8 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 7.0(6) . . . . ?
C6 C1 C2 O2 -172.0(4) . . . . ?
O1 C1 C2 C3 -171.4(4) . . . . ?
C6 C1 C2 C3 9.7(7) . . . . ?
O2 C2 C3 C4 -176.1(4) . . . . ?
C1 C2 C3 C4 2.1(7) . . . . ?
O2 C2 C3 C11 -0.3(8) . . . . ?
C1 C2 C3 C11 177.9(4) . . . . ?
C2 C3 C4 O4 169.6(5) . . . . ?
C11 C3 C4 O4 -6.2(7) . . . . ?
C2 C3 C4 C5 -12.8(7) . . . . ?
C11 C3 C4 C5 171.4(4) . . . . ?
O4 C4 C5 C10 9.8(7) . . . . ?
C3 C4 C5 C10 -168.0(5) . . . . ?
O4 C4 C5 C6 -169.8(4) . . . . ?
C3 C4 C5 C6 12.4(6) . . . . ?
C10 C5 C6 C7 2.8(7) . . . . ?
C4 C5 C6 C7 -177.6(4) . . . . ?
C10 C5 C6 C1 179.0(4) . . . . ?
C4 C5 C6 C1 -1.4(6) . . . . ?
O1 C1 C6 C7 -12.5(7) . . . . ?
C2 C1 C6 C7 166.5(5) . . . . ?
O1 C1 C6 C5 171.4(4) . . . . ?
C2 C1 C6 C5 -9.7(7) . . . . ?
C5 C6 C7 C8 1.5(8) . . . . ?
C1 C6 C7 C8 -174.5(5) . . . . ?
C6 C7 C8 C9 -4.2(9) . . . . ?
C7 C8 C9 C10 2.5(9) . . . . ?
C6 C5 C10 C9 -4.5(8) . . . . ?
C4 C5 C10 C9 175.9(5) . . . . ?
C8 C9 C10 C5 1.9(9) . . . . ?
C2 C3 C11 C12 -71.0(6) . . . . ?
C4 C3 C11 C12 104.9(5) . . . . ?
C3 C11 C12 C13 120.1(7) . . . . ?
C11 C12 C13 C15 -179.9(6) . . . . ?
C11 C12 C13 C14 -1.5(10) . . . . ?
N1 C16 C17 C18 -1.2(9) . . . . ?
C16 C17 C18 C19 0.9(10) . . . . ?
C17 C18 C19 C20 0.1(10) . . . . ?
C18 C19 C20 N1 -1.0(9) . . . . ?
C18 C19 C20 C21 174.6(6) . . . . ?
N1 C20 C21 N2 -0.2(7) . . . . ?
C19 C20 C21 N2 -176.1(5) . . . . ?
N1 C20 C21 C22 179.2(5) . . . . ?
C19 C20 C21 C22 3.4(9) . . . . ?
N2 C21 C22 C23 3.9(10) . . . . ?
C20 C21 C22 C23 -175.6(7) . . . . ?
C21 C22 C23 C24 -2.7(12) . . . . ?
C22 C23 C24 C25 -0.4(13) . . . . ?
C23 C24 C25 N2 2.5(11) . . . . ?
C116 C111 C112 C113 0.8(9) . . . . ?
P1 C111 C112 C113 175.9(5) . . . . ?
C111 C112 C113 C114 0.5(10) . . . . ?
C112 C113 C114 C115 -0.6(10) . . . . ?
C113 C114 C115 C116 -0.7(10) . . . . ?
C112 C111 C116 C115 -2.0(8) . . . . ?
P1 C111 C116 C115 -177.1(5) . . . . ?
C114 C115 C116 C111 2.0(10) . . . . ?
C126 C121 C122 C123 -2.2(9) . . . . ?
P1 C121 C122 C123 173.9(5) . . . . ?
C121 C122 C123 C124 3.7(13) . . . . ?
C122 C123 C124 C125 -4.1(16) . . . . ?
C123 C124 C125 C126 3.0(16) . . . . ?
C122 C121 C126 C125 1.4(9) . . . . ?
P1 C121 C126 C125 -175.0(6) . . . . ?
C124 C125 C126 C121 -1.7(12) . . . . ?
C216 C211 C212 C213 0.4(9) . . . . ?
P2 C211 C212 C213 173.6(5) . . . . ?
C211 C212 C213 C214 2.2(10) . . . . ?
C212 C213 C214 C215 -3.1(12) . . . . ?
C213 C214 C215 C216 1.4(14) . . . . ?
C214 C215 C216 C211 1.3(12) . . . . ?
C212 C211 C216 C215 -2.1(9) . . . . ?
P2 C211 C216 C215 -175.5(6) . . . . ?
C226 C221 C222 C223 0.3(9) . . . . ?
P2 C221 C222 C223 177.5(6) . . . . ?
C221 C222 C223 C224 -0.3(12) . . . . ?
C222 C223 C224 C225 1.8(14) . . . . ?
C223 C224 C225 C226 -3.3(11) . . . . ?
C222 C221 C226 C225 -1.9(8) . . . . ?
P2 C221 C226 C225 -179.2(4) . . . . ?
C224 C225 C226 C221 3.4(9) . . . . ?
P1 C131 C231 P2 43.6(5) . . . . ?
C17 C16 N1 C20 0.4(8) . . . . ?
C17 C16 N1 Ru1 177.7(5) . . . . ?
C19 C20 N1 C16 0.8(7) . . . . ?
C21 C20 N1 C16 -175.1(4) . . . . ?
C19 C20 N1 Ru1 -176.9(4) . . . . ?
C21 C20 N1 Ru1 7.2(5) . . . . ?
N2 Ru1 N1 C16 174.5(4) . . . . ?
O1 Ru1 N1 C16 -134.3(5) . . . . ?
O2 Ru1 N1 C16 -98.9(4) . . . . ?
P1 Ru1 N1 C16 79.5(4) . . . . ?
P2 Ru1 N1 C16 -4.0(4) . . . . ?
N2 Ru1 N1 C20 -8.1(3) . . . . ?
O1 Ru1 N1 C20 43.0(7) . . . . ?
O2 Ru1 N1 C20 78.5(3) . . . . ?
P1 Ru1 N1 C20 -103.1(3) . . . . ?
P2 Ru1 N1 C20 173.4(3) . . . . ?
C22 C21 N2 C25 -1.9(8) . . . . ?
C20 C21 N2 C25 177.6(5) . . . . ?
C22 C21 N2 Ru1 173.9(5) . . . . ?
C20 C21 N2 Ru1 -6.6(6) . . . . ?
C24 C25 N2 C21 -1.3(9) . . . . ?
C24 C25 N2 Ru1 -176.6(5) . . . . ?
N1 Ru1 N2 C21 8.0(4) . . . . ?
O1 Ru1 N2 C21 -159.3(4) . . . . ?
O2 Ru1 N2 C21 -82.4(4) . . . . ?
P1 Ru1 N2 C21 95.5(4) . . . . ?
P2 Ru1 N2 C21 124(4) . . . . ?
N1 Ru1 N2 C25 -176.6(5) . . . . ?
O1 Ru1 N2 C25 16.2(4) . . . . ?
O2 Ru1 N2 C25 93.1(4) . . . . ?
P1 Ru1 N2 C25 -89.0(4) . . . . ?
P2 Ru1 N2 C25 -60(4) . . . . ?
C6 C1 O1 Ru1 -179.4(3) . . . . ?
C2 C1 O1 Ru1 1.6(5) . . . . ?
N1 Ru1 O1 C1 30.8(6) . . . . ?
N2 Ru1 O1 C1 80.5(3) . . . . ?
O2 Ru1 O1 C1 -5.8(3) . . . . ?
P1 Ru1 O1 C1 175.5(3) . . . . ?
P2 Ru1 O1 C1 -101.1(3) . . . . ?
C3 C2 O2 Ru1 166.6(4) . . . . ?
C1 C2 O2 Ru1 -11.7(5) . . . . ?
N1 Ru1 O2 C2 -160.7(3) . . . . ?
N2 Ru1 O2 C2 -82.2(3) . . . . ?
O1 Ru1 O2 C2 9.6(3) . . . . ?
P1 Ru1 O2 C2 158(2) . . . . ?
P2 Ru1 O2 C2 97.0(3) . . . . ?
C126 C121 P1 C111 -52.1(5) . . . . ?
C122 C121 P1 C111 131.8(5) . . . . ?
C126 C121 P1 C131 -159.3(5) . . . . ?
C122 C121 P1 C131 24.5(5) . . . . ?
C126 C121 P1 Ru1 82.4(5) . . . . ?
C122 C121 P1 Ru1 -93.7(5) . . . . ?
C112 C111 P1 C121 136.2(5) . . . . ?
C116 C111 P1 C121 -49.0(5) . . . . ?
C112 C111 P1 C131 -114.7(5) . . . . ?
C116 C111 P1 C131 60.1(5) . . . . ?
C112 C111 P1 Ru1 6.0(5) . . . . ?
C116 C111 P1 Ru1 -179.2(4) . . . . ?
C231 C131 P1 C121 -170.0(4) . . . . ?
C231 C131 P1 C111 82.6(4) . . . . ?
C231 C131 P1 Ru1 -47.3(4) . . . . ?
N1 Ru1 P1 C121 40.7(2) . . . . ?
N2 Ru1 P1 C121 -37.5(2) . . . . ?
O1 Ru1 P1 C121 -129.8(2) . . . . ?
O2 Ru1 P1 C121 82(2) . . . . ?
P2 Ru1 P1 C121 143.3(2) . . . . ?
N1 Ru1 P1 C111 165.7(2) . . . . ?
N2 Ru1 P1 C111 87.4(2) . . . . ?
O1 Ru1 P1 C111 -4.9(2) . . . . ?
O2 Ru1 P1 C111 -153(2) . . . . ?
P2 Ru1 P1 C111 -91.76(19) . . . . ?
N1 Ru1 P1 C131 -76.0(2) . . . . ?
N2 Ru1 P1 C131 -154.3(2) . . . . ?
O1 Ru1 P1 C131 113.4(2) . . . . ?
O2 Ru1 P1 C131 -35(2) . . . . ?
P2 Ru1 P1 C131 26.5(2) . . . . ?
C226 C221 P2 C211 106.2(5) . . . . ?
C222 C221 P2 C211 -71.0(5) . . . . ?
C226 C221 P2 C231 -143.3(4) . . . . ?
C222 C221 P2 C231 39.4(5) . . . . ?
C226 C221 P2 Ru1 -19.3(5) . . . . ?
C222 C221 P2 Ru1 163.4(4) . . . . ?
C212 C211 P2 C221 145.6(5) . . . . ?
C216 C211 P2 C221 -41.3(5) . . . . ?
C212 C211 P2 C231 35.5(5) . . . . ?
C216 C211 P2 C231 -151.3(5) . . . . ?
C212 C211 P2 Ru1 -83.1(5) . . . . ?
C216 C211 P2 Ru1 90.0(5) . . . . ?
C131 C231 P2 C221 109.6(4) . . . . ?
C131 C231 P2 C211 -143.1(4) . . . . ?
C131 C231 P2 Ru1 -22.1(5) . . . . ?
N1 Ru1 P2 C221 -40.6(2) . . . . ?
N2 Ru1 P2 C221 -157(4) . . . . ?
O1 Ru1 P2 C221 126.9(2) . . . . ?
O2 Ru1 P2 C221 50.1(2) . . . . ?
P1 Ru1 P2 C221 -127.8(2) . . . . ?
N1 Ru1 P2 C211 -161.0(2) . . . . ?
N2 Ru1 P2 C211 83(4) . . . . ?
O1 Ru1 P2 C211 6.5(2) . . . . ?
O2 Ru1 P2 C211 -70.3(2) . . . . ?
P1 Ru1 P2 C211 111.79(19) . . . . ?
N1 Ru1 P2 C231 81.9(3) . . . . ?
N2 Ru1 P2 C231 -34(4) . . . . ?
O1 Ru1 P2 C231 -110.6(2) . . . . ?
O2 Ru1 P2 C231 172.6(2) . . . . ?
P1 Ru1 P2 C231 -5.3(2) . . . . ?
C3S O1S C1S C2S -175(3) . . . . ?
C1S O1S C3S C4S -180(2) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1947786'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2019-08-19 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_audit_creation_date             2018-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H49 N2 O3 P2 Ru, F6 P, C H2 Cl2'
_chemical_formula_sum            'C54 H51 Cl2 F6 N2 O3 P3 Ru'
_chemical_formula_weight         1154.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7860(2)
_cell_length_b                   12.8648(2)
_cell_length_c                   17.3677(3)
_cell_angle_alpha                94.5210(10)
_cell_angle_beta                 100.4210(10)
_cell_angle_gamma                92.8070(10)
_cell_volume                     2576.50(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0664 before and 0.0342 after correction.
The Ratio of minimum to maximum transmission is 0.9364.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30352
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.435
_diffrn_reflns_theta_min         1.591
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8251
_reflns_number_total             9463
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+2.3620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F1B)=Sof(F3B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F1A)=Sof(F3A)=Sof(F5A)=Sof(F6A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C131(H13a,H13b), C132(H13c,H13d), C232(H23a,H23b), C231(H23c,H23d), C11(H11a,
 H11b), C1S(H1Sa,H1Sb)
3.b Aromatic/amide H refined with riding coordinates:
 C116(H116), C115(H115), C114(H114), C113(H113), C112(H112), C122(H122),
 C125(H125), C126(H126), C212(H212), C213(H213), C214(H214), C215(H215),
 C216(H216), C226(H226), C225(H225), C224(H224), C223(H223), C222(H222),
 C10(H10), C9(H9), C8(H8), C7(H7), C25(H25), C24(H24), C23(H23), C22(H22),
 C16(H16), C17(H17), C18(H18), C19(H19), C123(H123), C124(H124)
3.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.25001(2) 0.17017(2) 0.27261(2) 0.02847(7) Uani 1 1 d . . . . .
P3 P 0.71505(9) 0.57061(8) 0.13225(6) 0.0647(3) Uani 1 1 d . . . . .
P1 P 0.35938(5) 0.26784(5) 0.37759(4) 0.03344(15) Uani 1 1 d . . . . .
P2 P 0.32443(5) 0.01345(5) 0.30530(4) 0.03253(15) Uani 1 1 d . . . . .
F1A F 0.8008(17) 0.5763(16) 0.0743(11) 0.133(6) Uani 0.47(2) 1 d . . P A 1
F3A F 0.8291(11) 0.5957(7) 0.2047(8) 0.123(4) Uani 0.47(2) 1 d . . P A 1
F5A F 0.6152(11) 0.5444(19) 0.0705(10) 0.155(7) Uani 0.47(2) 1 d . . P A 1
F6A F 0.6400(17) 0.5775(14) 0.1991(8) 0.123(6) Uani 0.47(2) 1 d . . P A 1
F1B F 0.8290(12) 0.5735(12) 0.1001(12) 0.129(6) Uani 0.53(2) 1 d . . P A 2
F3B F 0.7616(18) 0.6359(14) 0.2041(6) 0.178(7) Uani 0.53(2) 1 d . . P A 2
F5B F 0.6559(13) 0.5024(7) 0.0486(5) 0.109(3) Uani 0.53(2) 1 d . . P A 2
F6B F 0.5959(13) 0.5542(10) 0.1590(12) 0.128(5) Uani 0.53(2) 1 d . . P A 2
F2 F 0.6840(4) 0.6779(3) 0.1045(3) 0.177(2) Uani 1 1 d . . . . .
F4 F 0.7402(2) 0.45600(19) 0.15396(17) 0.1031(8) Uani 1 1 d . . . . .
O1 O 0.12931(14) 0.08073(13) 0.17895(10) 0.0334(4) Uani 1 1 d . . . . .
O4 O -0.29099(18) 0.0456(2) 0.24697(16) 0.0781(8) Uani 1 1 d . . . . .
N1 N 0.36173(18) 0.21986(17) 0.20122(12) 0.0359(5) Uani 1 1 d . . . . .
N2 N 0.16887(17) 0.29961(16) 0.22726(13) 0.0366(5) Uani 1 1 d . . . . .
C111 C 0.3245(2) 0.2548(2) 0.47516(15) 0.0387(6) Uani 1 1 d . . . . .
C116 C 0.3786(3) 0.3208(3) 0.54026(18) 0.0576(8) Uani 1 1 d . . . . .
H116 H 0.432888 0.373007 0.534317 0.069 Uiso 1 1 calc R . . . .
C115 C 0.3523(3) 0.3093(3) 0.6135(2) 0.0699(10) Uani 1 1 d . . . . .
H115 H 0.387661 0.354894 0.656287 0.084 Uiso 1 1 calc R . . . .
C114 C 0.2745(3) 0.2312(3) 0.62369(19) 0.0641(10) Uani 1 1 d . . . . .
H114 H 0.257654 0.223441 0.673308 0.077 Uiso 1 1 calc R . . . .
C113 C 0.2214(3) 0.1645(3) 0.56062(18) 0.0540(8) Uani 1 1 d . . . . .
H113 H 0.169592 0.110758 0.567642 0.065 Uiso 1 1 calc R . . . .
C112 C 0.2449(2) 0.1769(2) 0.48628(16) 0.0429(6) Uani 1 1 d . . . . .
H112 H 0.206905 0.132669 0.443501 0.051 Uiso 1 1 calc R . . . .
C121 C 0.3474(2) 0.4074(2) 0.36561(18) 0.0446(7) Uani 1 1 d . . . . .
C122 C 0.2715(3) 0.4655(3) 0.4006(3) 0.0698(10) Uani 1 1 d . . . . .
H122 H 0.231766 0.435878 0.435988 0.084 Uiso 1 1 calc R . . . .
C125 C 0.3858(4) 0.5560(3) 0.2957(3) 0.0796(12) Uani 1 1 d . . . . .
H125 H 0.423949 0.586206 0.259848 0.096 Uiso 1 1 calc R . . . .
C126 C 0.4061(3) 0.4545(2) 0.31358(19) 0.0549(8) Uani 1 1 d . . . . .
H126 H 0.459228 0.417734 0.290600 0.066 Uiso 1 1 calc R . . . .
C131 C 0.5185(2) 0.2621(2) 0.39679(17) 0.0428(6) Uani 1 1 d . . . . .
H13A H 0.543761 0.260597 0.346581 0.051 Uiso 1 1 calc R . . . .
H13B H 0.551402 0.326702 0.426830 0.051 Uiso 1 1 calc R . . . .
C132 C 0.5712(2) 0.1721(2) 0.43976(17) 0.0467(7) Uani 1 1 d . . . . .
H13C H 0.653883 0.188429 0.454463 0.056 Uiso 1 1 calc R . . . .
H13D H 0.541058 0.169853 0.488052 0.056 Uiso 1 1 calc R . . . .
C232 C 0.5521(2) 0.0634(2) 0.39688(17) 0.0461(7) Uani 1 1 d . . . . .
H23A H 0.611083 0.020475 0.421677 0.055 Uiso 1 1 calc R . . . .
H23B H 0.563058 0.068498 0.343250 0.055 Uiso 1 1 calc R . . . .
C231 C 0.4327(2) 0.0071(2) 0.39453(16) 0.0418(6) Uani 1 1 d . . . . .
H23C H 0.401503 0.036300 0.438892 0.050 Uiso 1 1 calc R . . . .
H23D H 0.444057 -0.065904 0.401870 0.050 Uiso 1 1 calc R . . . .
C211 C 0.3845(2) -0.0597(2) 0.22882(16) 0.0381(6) Uani 1 1 d . . . . .
C212 C 0.4573(3) -0.1398(2) 0.24652(19) 0.0516(8) Uani 1 1 d . . . . .
H212 H 0.479961 -0.153801 0.298591 0.062 Uiso 1 1 calc R . . . .
C213 C 0.4965(3) -0.1988(3) 0.1880(2) 0.0625(9) Uani 1 1 d . . . . .
H213 H 0.545175 -0.252111 0.200626 0.075 Uiso 1 1 calc R . . . .
C214 C 0.4632(3) -0.1782(3) 0.1108(2) 0.0622(9) Uani 1 1 d . . . . .
H214 H 0.489659 -0.217753 0.071267 0.075 Uiso 1 1 calc R . . . .
C215 C 0.3914(3) -0.0999(3) 0.09201(19) 0.0568(8) Uani 1 1 d . . . . .
H215 H 0.369293 -0.086089 0.039839 0.068 Uiso 1 1 calc R . . . .
C216 C 0.3516(2) -0.0411(2) 0.15095(17) 0.0460(7) Uani 1 1 d . . . . .
H216 H 0.302112 0.011585 0.137848 0.055 Uiso 1 1 calc R . . . .
C221 C 0.2107(2) -0.0825(2) 0.31917(16) 0.0368(6) Uani 1 1 d . . . . .
C226 C 0.1819(3) -0.0933(2) 0.39275(18) 0.0506(7) Uani 1 1 d . . . . .
H226 H 0.223240 -0.053467 0.436841 0.061 Uiso 1 1 calc R . . . .
C225 C 0.0925(3) -0.1628(3) 0.4005(2) 0.0645(9) Uani 1 1 d . . . . .
H225 H 0.074862 -0.169861 0.449944 0.077 Uiso 1 1 calc R . . . .
C224 C 0.0294(3) -0.2216(3) 0.3364(2) 0.0636(9) Uani 1 1 d . . . . .
H224 H -0.031108 -0.267583 0.342357 0.076 Uiso 1 1 calc R . . . .
C223 C 0.0560(3) -0.2122(3) 0.2632(2) 0.0569(8) Uani 1 1 d . . . . .
H223 H 0.013305 -0.251648 0.219428 0.068 Uiso 1 1 calc R . . . .
C222 C 0.1466(2) -0.1437(2) 0.25505(18) 0.0457(7) Uani 1 1 d . . . . .
H222 H 0.164913 -0.138573 0.205545 0.055 Uiso 1 1 calc R . . . .
O2 O 0.10589(13) 0.13978(13) 0.32374(10) 0.0338(4) Uani 1 1 d . . . . .
C2 C 0.0151(2) 0.09663(19) 0.27599(14) 0.0316(5) Uani 1 1 d . . . . .
C1 C 0.0340(2) 0.05763(19) 0.19713(15) 0.0315(5) Uani 1 1 d . . . . .
C6 C -0.0576(2) -0.0048(2) 0.14248(15) 0.0372(6) Uani 1 1 d . . . . .
C5 C -0.1684(2) -0.0095(2) 0.16048(17) 0.0445(7) Uani 1 1 d . . . . .
C10 C -0.2581(3) -0.0638(3) 0.1079(2) 0.0645(9) Uani 1 1 d . . . . .
H10 H -0.332786 -0.065618 0.118380 0.077 Uiso 1 1 calc R . . . .
C9 C -0.2362(3) -0.1152(3) 0.0399(2) 0.0720(11) Uani 1 1 d . . . . .
H9 H -0.296784 -0.151454 0.004768 0.086 Uiso 1 1 calc R . . . .
C8 C -0.1271(3) -0.1137(3) 0.0232(2) 0.0644(9) Uani 1 1 d . . . . .
H8 H -0.113688 -0.149996 -0.022451 0.077 Uiso 1 1 calc R . . . .
C7 C -0.0362(3) -0.0579(2) 0.07452(17) 0.0490(7) Uani 1 1 d . . . . .
H7 H 0.038125 -0.056180 0.063359 0.059 Uiso 1 1 calc R . . . .
C4 C -0.1908(2) 0.0439(2) 0.23536(19) 0.0491(7) Uani 1 1 d . . . . .
C3 C -0.0942(2) 0.0914(2) 0.29292(16) 0.0386(6) Uani 1 1 d . . . . .
C11 C -0.1181(2) 0.1422(2) 0.36889(18) 0.0492(7) Uani 1 1 d . . . . .
H11A H -0.046535 0.152691 0.407047 0.059 Uiso 1 1 calc R . . . .
H11B H -0.170858 0.096420 0.389548 0.059 Uiso 1 1 calc R . . . .
C12 C -0.1701(3) 0.2461(3) 0.3570(2) 0.0617(9) Uani 1 1 d . . . . .
C13 C -0.1303(3) 0.3380(3) 0.3919(2) 0.0646(9) Uani 1 1 d . . . . .
C14 C -0.0215(4) 0.3570(3) 0.4527(3) 0.0897(13) Uani 1 1 d . . . . .
H14A H -0.041093 0.371394 0.503626 0.135 Uiso 1 1 calc GR . . . .
H14B H 0.023693 0.415622 0.440721 0.135 Uiso 1 1 calc GR . . . .
H14C H 0.022428 0.296082 0.452681 0.135 Uiso 1 1 calc GR . . . .
C25 C 0.0734(2) 0.3385(2) 0.24715(19) 0.0492(7) Uani 1 1 d . . . . .
H25 H 0.044053 0.312151 0.288428 0.059 Uiso 1 1 calc R . . . .
C24 C 0.0179(3) 0.4157(3) 0.2087(3) 0.0699(10) Uani 1 1 d . . . . .
H24 H -0.047548 0.442000 0.223973 0.084 Uiso 1 1 calc R . . . .
C23 C 0.0598(3) 0.4535(3) 0.1477(3) 0.0828(13) Uani 1 1 d . . . . .
H23 H 0.022621 0.505451 0.120575 0.099 Uiso 1 1 calc R . . . .
C22 C 0.1571(3) 0.4147(3) 0.1261(2) 0.0686(10) Uani 1 1 d . . . . .
H22 H 0.185800 0.439598 0.084121 0.082 Uiso 1 1 calc R . . . .
C21 C 0.2122(2) 0.3379(2) 0.16787(17) 0.0428(6) Uani 1 1 d . . . . .
C20 C 0.3218(2) 0.2974(2) 0.15518(16) 0.0402(6) Uani 1 1 d . . . . .
C16 C 0.4667(2) 0.1864(2) 0.19524(17) 0.0438(7) Uani 1 1 d . . . . .
H16 H 0.494896 0.133747 0.225751 0.053 Uiso 1 1 calc R . . . .
C17 C 0.5341(3) 0.2263(3) 0.14619(19) 0.0552(8) Uani 1 1 d . . . . .
H17 H 0.606369 0.201332 0.144257 0.066 Uiso 1 1 calc R . . . .
C18 C 0.4933(3) 0.3035(3) 0.1000(2) 0.0622(9) Uani 1 1 d . . . . .
H18 H 0.537352 0.331438 0.066404 0.075 Uiso 1 1 calc R . . . .
C19 C 0.3872(3) 0.3382(3) 0.10457(18) 0.0543(8) Uani 1 1 d . . . . .
H19 H 0.358242 0.389917 0.073336 0.065 Uiso 1 1 calc R . . . .
C15 C -0.1939(5) 0.4345(4) 0.3742(3) 0.1074(17) Uani 1 1 d . . . . .
H15A H -0.258946 0.417023 0.332402 0.161 Uiso 1 1 calc GR . . . .
H15B H -0.142909 0.486008 0.358648 0.161 Uiso 1 1 calc GR . . . .
H15C H -0.220461 0.462009 0.420340 0.161 Uiso 1 1 calc GR . . . .
C123 C 0.2547(4) 0.5675(3) 0.3832(4) 0.1013(17) Uani 1 1 d . . . . .
H123 H 0.204758 0.606242 0.407851 0.122 Uiso 1 1 calc R . . . .
C124 C 0.3100(4) 0.6118(3) 0.3306(4) 0.1005(17) Uani 1 1 d . . . . .
H124 H 0.296474 0.679694 0.318447 0.121 Uiso 1 1 calc R . . . .
Cl1 Cl -0.1086(3) 0.31181(14) -0.06096(14) 0.2345(15) Uani 1 1 d . . . . .
Cl2 Cl -0.16054(13) 0.21107(10) 0.06789(8) 0.1117(4) Uani 1 1 d . . . . .
C1S C -0.1841(5) 0.3141(3) 0.0100(3) 0.0994(15) Uani 1 1 d . . . . .
H1SA H -0.265630 0.312346 -0.012939 0.119 Uiso 1 1 calc R . . . .
H1SB H -0.164368 0.379226 0.042945 0.119 Uiso 1 1 calc R . . . .
H12 H -0.242(3) 0.251(3) 0.312(2) 0.072(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2791(7) . ?
Ru1 P2 2.3087(6) . ?
Ru1 O1 2.1684(17) . ?
Ru1 N1 2.077(2) . ?
Ru1 N2 2.097(2) . ?
Ru1 O2 2.0886(16) . ?
P3 F1A 1.552(13) . ?
P3 F3A 1.666(8) . ?
P3 F5A 1.448(11) . ?
P3 F6A 1.581(12) . ?
P3 F1B 1.544(12) . ?
P3 F3B 1.450(7) . ?
P3 F5B 1.655(8) . ?
P3 F6B 1.567(11) . ?
P3 F2 1.537(3) . ?
P3 F4 1.579(2) . ?
P1 C111 1.832(3) . ?
P1 C121 1.833(3) . ?
P1 C131 1.851(3) . ?
P2 C231 1.831(3) . ?
P2 C211 1.833(3) . ?
P2 C221 1.839(3) . ?
O1 C1 1.249(3) . ?
O4 C4 1.234(3) . ?
N1 C20 1.376(3) . ?
N1 C16 1.348(3) . ?
N2 C25 1.344(3) . ?
N2 C21 1.346(4) . ?
C111 C116 1.392(4) . ?
C111 C112 1.388(4) . ?
C116 H116 0.9300 . ?
C116 C115 1.380(5) . ?
C115 H115 0.9300 . ?
C115 C114 1.371(5) . ?
C114 H114 0.9300 . ?
C114 C113 1.370(5) . ?
C113 H113 0.9300 . ?
C113 C112 1.388(4) . ?
C112 H112 0.9300 . ?
C121 C122 1.385(4) . ?
C121 C126 1.391(4) . ?
C122 H122 0.9300 . ?
C122 C123 1.386(5) . ?
C125 H125 0.9300 . ?
C125 C126 1.387(5) . ?
C125 C124 1.368(7) . ?
C126 H126 0.9300 . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C131 C132 1.523(4) . ?
C132 H13C 0.9700 . ?
C132 H13D 0.9700 . ?
C132 C232 1.518(4) . ?
C232 H23A 0.9700 . ?
C232 H23B 0.9700 . ?
C232 C231 1.543(4) . ?
C231 H23C 0.9700 . ?
C231 H23D 0.9700 . ?
C211 C212 1.390(4) . ?
C211 C216 1.381(4) . ?
C212 H212 0.9300 . ?
C212 C213 1.380(4) . ?
C213 H213 0.9300 . ?
C213 C214 1.377(5) . ?
C214 H214 0.9300 . ?
C214 C215 1.369(5) . ?
C215 H215 0.9300 . ?
C215 C216 1.388(4) . ?
C216 H216 0.9300 . ?
C221 C226 1.396(4) . ?
C221 C222 1.389(4) . ?
C226 H226 0.9300 . ?
C226 C225 1.381(4) . ?
C225 H225 0.9300 . ?
C225 C224 1.369(5) . ?
C224 H224 0.9300 . ?
C224 C223 1.376(5) . ?
C223 H223 0.9300 . ?
C223 C222 1.385(4) . ?
C222 H222 0.9300 . ?
O2 C2 1.300(3) . ?
C2 C1 1.480(3) . ?
C2 C3 1.372(3) . ?
C1 C6 1.462(4) . ?
C6 C5 1.396(4) . ?
C6 C7 1.386(4) . ?
C5 C10 1.384(4) . ?
C5 C4 1.495(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.379(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.369(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.392(4) . ?
C7 H7 0.9300 . ?
C4 C3 1.447(4) . ?
C3 C11 1.504(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.512(5) . ?
C12 C13 1.309(5) . ?
C12 H12 1.05(4) . ?
C13 C14 1.503(6) . ?
C13 C15 1.505(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C24 1.368(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.360(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.373(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.389(4) . ?
C21 C20 1.463(4) . ?
C20 C19 1.386(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.362(5) . ?
C19 H19 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C123 H123 0.9300 . ?
C123 C124 1.357(7) . ?
C124 H124 0.9300 . ?
Cl1 C1S 1.644(5) . ?
Cl2 C1S 1.729(4) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 95.26(2) . . ?
O1 Ru1 P1 173.53(4) . . ?
O1 Ru1 P2 87.08(5) . . ?
N1 Ru1 P1 89.95(6) . . ?
N1 Ru1 P2 100.81(6) . . ?
N1 Ru1 O1 95.55(7) . . ?
N1 Ru1 N2 78.35(8) . . ?
N1 Ru1 O2 164.75(7) . . ?
N2 Ru1 P1 93.42(6) . . ?
N2 Ru1 P2 171.28(6) . . ?
N2 Ru1 O1 84.37(7) . . ?
O2 Ru1 P1 97.38(5) . . ?
O2 Ru1 P2 91.85(5) . . ?
O2 Ru1 O1 76.49(6) . . ?
O2 Ru1 N2 87.84(7) . . ?
F1A P3 F3A 87.2(8) . . ?
F1A P3 F6A 171.7(10) . . ?
F1A P3 F4 95.8(7) . . ?
F5A P3 F1A 93.9(9) . . ?
F5A P3 F3A 177.6(8) . . ?
F5A P3 F6A 93.2(7) . . ?
F5A P3 F2 77.4(9) . . ?
F5A P3 F4 97.9(9) . . ?
F6A P3 F3A 85.9(6) . . ?
F1B P3 F5B 86.6(7) . . ?
F1B P3 F6B 172.9(8) . . ?
F1B P3 F4 87.6(6) . . ?
F3B P3 F1B 95.1(8) . . ?
F3B P3 F5B 176.1(9) . . ?
F3B P3 F6B 91.1(6) . . ?
F3B P3 F2 80.6(9) . . ?
F3B P3 F4 104.2(9) . . ?
F6B P3 F5B 87.4(6) . . ?
F6B P3 F4 87.6(5) . . ?
F2 P3 F1A 83.2(7) . . ?
F2 P3 F3A 104.9(4) . . ?
F2 P3 F6A 94.1(6) . . ?
F2 P3 F1B 92.9(6) . . ?
F2 P3 F5B 95.8(4) . . ?
F2 P3 F6B 91.4(5) . . ?
F2 P3 F4 175.1(3) . . ?
F4 P3 F3A 79.8(3) . . ?
F4 P3 F6A 87.5(6) . . ?
F4 P3 F5B 79.3(4) . . ?
C111 P1 Ru1 118.34(9) . . ?
C111 P1 C121 103.33(13) . . ?
C111 P1 C131 102.16(12) . . ?
C121 P1 Ru1 110.27(9) . . ?
C121 P1 C131 100.24(13) . . ?
C131 P1 Ru1 119.89(10) . . ?
C231 P2 Ru1 120.84(10) . . ?
C231 P2 C211 103.82(12) . . ?
C231 P2 C221 101.87(12) . . ?
C211 P2 Ru1 115.84(9) . . ?
C211 P2 C221 100.07(12) . . ?
C221 P2 Ru1 111.62(8) . . ?
C1 O1 Ru1 113.58(15) . . ?
C20 N1 Ru1 114.45(17) . . ?
C16 N1 Ru1 128.33(19) . . ?
C16 N1 C20 117.2(2) . . ?
C25 N2 Ru1 125.56(19) . . ?
C25 N2 C21 119.3(2) . . ?
C21 N2 Ru1 114.84(17) . . ?
C116 C111 P1 121.3(2) . . ?
C112 C111 P1 120.5(2) . . ?
C112 C111 C116 118.2(3) . . ?
C111 C116 H116 119.7 . . ?
C115 C116 C111 120.6(3) . . ?
C115 C116 H116 119.7 . . ?
C116 C115 H115 119.8 . . ?
C114 C115 C116 120.5(3) . . ?
C114 C115 H115 119.8 . . ?
C115 C114 H114 120.1 . . ?
C113 C114 C115 119.9(3) . . ?
C113 C114 H114 120.1 . . ?
C114 C113 H113 119.9 . . ?
C114 C113 C112 120.2(3) . . ?
C112 C113 H113 119.9 . . ?
C111 C112 C113 120.6(3) . . ?
C111 C112 H112 119.7 . . ?
C113 C112 H112 119.7 . . ?
C122 C121 P1 121.7(2) . . ?
C122 C121 C126 118.3(3) . . ?
C126 C121 P1 119.7(2) . . ?
C121 C122 H122 119.9 . . ?
C121 C122 C123 120.2(4) . . ?
C123 C122 H122 119.9 . . ?
C126 C125 H125 119.8 . . ?
C124 C125 H125 119.8 . . ?
C124 C125 C126 120.4(4) . . ?
C121 C126 H126 119.8 . . ?
C125 C126 C121 120.4(4) . . ?
C125 C126 H126 119.8 . . ?
P1 C131 H13A 107.7 . . ?
P1 C131 H13B 107.7 . . ?
H13A C131 H13B 107.1 . . ?
C132 C131 P1 118.65(19) . . ?
C132 C131 H13A 107.7 . . ?
C132 C131 H13B 107.7 . . ?
C131 C132 H13C 107.8 . . ?
C131 C132 H13D 107.8 . . ?
H13C C132 H13D 107.2 . . ?
C232 C132 C131 117.9(2) . . ?
C232 C132 H13C 107.8 . . ?
C232 C132 H13D 107.8 . . ?
C132 C232 H23A 108.3 . . ?
C132 C232 H23B 108.3 . . ?
C132 C232 C231 115.8(2) . . ?
H23A C232 H23B 107.4 . . ?
C231 C232 H23A 108.3 . . ?
C231 C232 H23B 108.3 . . ?
P2 C231 H23C 108.1 . . ?
P2 C231 H23D 108.1 . . ?
C232 C231 P2 116.67(19) . . ?
C232 C231 H23C 108.1 . . ?
C232 C231 H23D 108.1 . . ?
H23C C231 H23D 107.3 . . ?
C212 C211 P2 121.4(2) . . ?
C216 C211 P2 120.2(2) . . ?
C216 C211 C212 118.3(3) . . ?
C211 C212 H212 119.5 . . ?
C213 C212 C211 121.0(3) . . ?
C213 C212 H212 119.5 . . ?
C212 C213 H213 120.2 . . ?
C214 C213 C212 119.7(3) . . ?
C214 C213 H213 120.2 . . ?
C213 C214 H214 119.9 . . ?
C215 C214 C213 120.3(3) . . ?
C215 C214 H214 119.9 . . ?
C214 C215 H215 120.0 . . ?
C214 C215 C216 119.9(3) . . ?
C216 C215 H215 120.0 . . ?
C211 C216 C215 120.8(3) . . ?
C211 C216 H216 119.6 . . ?
C215 C216 H216 119.6 . . ?
C226 C221 P2 121.9(2) . . ?
C222 C221 P2 120.3(2) . . ?
C222 C221 C226 117.7(3) . . ?
C221 C226 H226 119.8 . . ?
C225 C226 C221 120.4(3) . . ?
C225 C226 H226 119.8 . . ?
C226 C225 H225 119.5 . . ?
C224 C225 C226 121.0(3) . . ?
C224 C225 H225 119.5 . . ?
C225 C224 H224 120.2 . . ?
C225 C224 C223 119.7(3) . . ?
C223 C224 H224 120.2 . . ?
C224 C223 H223 120.2 . . ?
C224 C223 C222 119.7(3) . . ?
C222 C223 H223 120.2 . . ?
C221 C222 H222 119.3 . . ?
C223 C222 C221 121.5(3) . . ?
C223 C222 H222 119.3 . . ?
C2 O2 Ru1 115.35(15) . . ?
O2 C2 C1 115.6(2) . . ?
O2 C2 C3 124.3(2) . . ?
C3 C2 C1 120.0(2) . . ?
O1 C1 C2 118.0(2) . . ?
O1 C1 C6 121.7(2) . . ?
C6 C1 C2 120.3(2) . . ?
C5 C6 C1 118.1(2) . . ?
C7 C6 C1 121.4(2) . . ?
C7 C6 C5 120.5(3) . . ?
C6 C5 C4 120.7(2) . . ?
C10 C5 C6 119.3(3) . . ?
C10 C5 C4 120.0(3) . . ?
C5 C10 H10 120.1 . . ?
C9 C10 C5 119.7(3) . . ?
C9 C10 H10 120.1 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9 119.4 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C7 C8 H8 120.0 . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
O4 C4 C5 119.3(3) . . ?
O4 C4 C3 121.6(3) . . ?
C3 C4 C5 119.1(2) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 C11 120.9(2) . . ?
C4 C3 C11 118.4(2) . . ?
C3 C11 H11A 109.4 . . ?
C3 C11 H11B 109.4 . . ?
C3 C11 C12 111.2(3) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12 119.5(19) . . ?
C13 C12 C11 127.8(3) . . ?
C13 C12 H12 112.4(19) . . ?
C12 C13 C14 124.4(4) . . ?
C12 C13 C15 121.2(4) . . ?
C14 C13 C15 114.4(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C25 H25 118.9 . . ?
N2 C25 C24 122.1(3) . . ?
C24 C25 H25 118.9 . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C21 119.2(3) . . ?
C21 C22 H22 120.4 . . ?
N2 C21 C22 120.5(3) . . ?
N2 C21 C20 115.2(2) . . ?
C22 C21 C20 124.2(3) . . ?
N1 C20 C21 115.7(2) . . ?
N1 C20 C19 120.8(3) . . ?
C19 C20 C21 123.3(3) . . ?
N1 C16 H16 118.4 . . ?
N1 C16 C17 123.2(3) . . ?
C17 C16 H16 118.4 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C122 C123 H123 119.5 . . ?
C124 C123 C122 121.0(4) . . ?
C124 C123 H123 119.5 . . ?
C125 C124 H124 120.2 . . ?
C123 C124 C125 119.7(4) . . ?
C123 C124 H124 120.2 . . ?
Cl1 C1S Cl2 113.2(3) . . ?
Cl1 C1S H1SA 108.9 . . ?
Cl1 C1S H1SB 108.9 . . ?
Cl2 C1S H1SA 108.9 . . ?
Cl2 C1S H1SB 108.9 . . ?
H1SA C1S H1SB 107.7 . . ?

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 P1 C111 C116 -172.3(2) . . . . ?
Ru1 P1 C111 C112 9.1(3) . . . . ?
Ru1 P1 C121 C122 97.2(3) . . . . ?
Ru1 P1 C121 C126 -75.8(2) . . . . ?
Ru1 P1 C131 C132 -81.9(2) . . . . ?
Ru1 P2 C231 C232 -66.4(2) . . . . ?
Ru1 P2 C211 C212 163.3(2) . . . . ?
Ru1 P2 C211 C216 -21.2(3) . . . . ?
Ru1 P2 C221 C226 -92.1(2) . . . . ?
Ru1 P2 C221 C222 84.8(2) . . . . ?
Ru1 O1 C1 C2 2.4(3) . . . . ?
Ru1 O1 C1 C6 -178.37(17) . . . . ?
Ru1 N1 C20 C21 4.4(3) . . . . ?
Ru1 N1 C20 C19 -180.0(2) . . . . ?
Ru1 N1 C16 C17 -179.2(2) . . . . ?
Ru1 N2 C25 C24 -172.4(3) . . . . ?
Ru1 N2 C21 C22 171.8(2) . . . . ?
Ru1 N2 C21 C20 -11.7(3) . . . . ?
Ru1 O2 C2 C1 11.2(3) . . . . ?
Ru1 O2 C2 C3 -164.9(2) . . . . ?
P1 C111 C116 C115 -179.3(3) . . . . ?
P1 C111 C112 C113 177.6(2) . . . . ?
P1 C121 C122 C123 -172.5(3) . . . . ?
P1 C121 C126 C125 171.2(3) . . . . ?
P1 C131 C132 C232 69.3(3) . . . . ?
P2 C211 C212 C213 176.0(3) . . . . ?
P2 C211 C216 C215 -176.4(2) . . . . ?
P2 C221 C226 C225 177.0(3) . . . . ?
P2 C221 C222 C223 -176.2(2) . . . . ?
O1 C1 C6 C5 -167.2(2) . . . . ?
O1 C1 C6 C7 12.6(4) . . . . ?
O4 C4 C3 C2 -174.3(3) . . . . ?
O4 C4 C3 C11 1.0(5) . . . . ?
N1 C20 C19 C18 -0.9(5) . . . . ?
N1 C16 C17 C18 -0.6(5) . . . . ?
N2 C25 C24 C23 0.8(6) . . . . ?
N2 C21 C20 N1 4.9(4) . . . . ?
N2 C21 C20 C19 -170.6(3) . . . . ?
C111 P1 C121 C122 -30.2(3) . . . . ?
C111 P1 C121 C126 156.8(2) . . . . ?
C111 P1 C131 C132 51.3(3) . . . . ?
C111 C116 C115 C114 1.5(5) . . . . ?
C116 C111 C112 C113 -1.0(4) . . . . ?
C116 C115 C114 C113 -0.6(6) . . . . ?
C115 C114 C113 C112 -1.1(5) . . . . ?
C114 C113 C112 C111 1.9(4) . . . . ?
C112 C111 C116 C115 -0.7(5) . . . . ?
C121 P1 C111 C116 -50.2(3) . . . . ?
C121 P1 C111 C112 131.3(2) . . . . ?
C121 P1 C131 C132 157.5(2) . . . . ?
C121 C122 C123 C124 1.3(7) . . . . ?
C122 C121 C126 C125 -2.0(5) . . . . ?
C122 C123 C124 C125 -1.7(8) . . . . ?
C126 C121 C122 C123 0.5(5) . . . . ?
C126 C125 C124 C123 0.2(7) . . . . ?
C131 P1 C111 C116 53.6(3) . . . . ?
C131 P1 C111 C112 -124.9(2) . . . . ?
C131 P1 C121 C122 -135.5(3) . . . . ?
C131 P1 C121 C126 51.6(3) . . . . ?
C131 C132 C232 C231 -78.7(3) . . . . ?
C132 C232 C231 P2 97.6(3) . . . . ?
C231 P2 C211 C212 28.4(3) . . . . ?
C231 P2 C211 C216 -156.1(2) . . . . ?
C231 P2 C221 C226 38.2(2) . . . . ?
C231 P2 C221 C222 -144.9(2) . . . . ?
C211 P2 C231 C232 65.6(2) . . . . ?
C211 P2 C221 C226 144.7(2) . . . . ?
C211 P2 C221 C222 -38.3(2) . . . . ?
C211 C212 C213 C214 0.0(5) . . . . ?
C212 C211 C216 C215 -0.8(4) . . . . ?
C212 C213 C214 C215 -0.1(5) . . . . ?
C213 C214 C215 C216 -0.2(5) . . . . ?
C214 C215 C216 C211 0.7(5) . . . . ?
C216 C211 C212 C213 0.4(5) . . . . ?
C221 P2 C231 C232 169.2(2) . . . . ?
C221 P2 C211 C212 -76.6(3) . . . . ?
C221 P2 C211 C216 98.9(2) . . . . ?
C221 C226 C225 C224 -0.8(5) . . . . ?
C226 C221 C222 C223 0.9(4) . . . . ?
C226 C225 C224 C223 0.7(6) . . . . ?
C225 C224 C223 C222 0.2(5) . . . . ?
C224 C223 C222 C221 -1.0(5) . . . . ?
C222 C221 C226 C225 0.0(4) . . . . ?
O2 C2 C1 O1 -9.2(3) . . . . ?
O2 C2 C1 C6 171.6(2) . . . . ?
O2 C2 C3 C4 178.6(3) . . . . ?
O2 C2 C3 C11 3.5(4) . . . . ?
C2 C1 C6 C5 12.0(4) . . . . ?
C2 C1 C6 C7 -168.2(2) . . . . ?
C2 C3 C11 C12 100.1(3) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C1 C2 C3 C11 -172.4(2) . . . . ?
C1 C6 C5 C10 176.8(3) . . . . ?
C1 C6 C5 C4 -2.8(4) . . . . ?
C1 C6 C7 C8 -178.1(3) . . . . ?
C6 C5 C10 C9 2.1(5) . . . . ?
C6 C5 C4 O4 174.3(3) . . . . ?
C6 C5 C4 C3 -6.4(4) . . . . ?
C5 C6 C7 C8 1.7(4) . . . . ?
C5 C10 C9 C8 0.0(6) . . . . ?
C5 C4 C3 C2 6.5(4) . . . . ?
C5 C4 C3 C11 -178.3(3) . . . . ?
C10 C5 C4 O4 -5.3(5) . . . . ?
C10 C5 C4 C3 174.0(3) . . . . ?
C10 C9 C8 C7 -1.3(6) . . . . ?
C9 C8 C7 C6 0.4(5) . . . . ?
C7 C6 C5 C10 -3.0(4) . . . . ?
C7 C6 C5 C4 177.4(3) . . . . ?
C4 C5 C10 C9 -178.3(3) . . . . ?
C4 C3 C11 C12 -75.1(3) . . . . ?
C3 C2 C1 O1 167.1(2) . . . . ?
C3 C2 C1 C6 -12.2(4) . . . . ?
C3 C11 C12 C13 -122.0(4) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C11 C12 C13 C15 -179.1(3) . . . . ?
C25 N2 C21 C22 -1.8(4) . . . . ?
C25 N2 C21 C20 174.7(2) . . . . ?
C25 C24 C23 C22 -0.6(6) . . . . ?
C24 C23 C22 C21 -0.7(6) . . . . ?
C23 C22 C21 N2 1.9(5) . . . . ?
C23 C22 C21 C20 -174.2(3) . . . . ?
C22 C21 C20 N1 -178.8(3) . . . . ?
C22 C21 C20 C19 5.8(5) . . . . ?
C21 N2 C25 C24 0.4(4) . . . . ?
C21 C20 C19 C18 174.3(3) . . . . ?
C20 N1 C16 C17 0.3(4) . . . . ?
C16 N1 C20 C21 -175.1(2) . . . . ?
C16 N1 C20 C19 0.5(4) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C124 C125 C126 C121 1.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_cblau_0m
_database_code_depnum_ccdc_archive 'CCDC 1947787'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2019-08-19 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_audit_creation_date             2018-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H41 N2 O3 P2 Ru, F6 P, C H2 Cl2'
_chemical_formula_sum            'C49 H43 Cl2 F6 N2 O3 P3 Ru'
_chemical_formula_weight         1086.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7656(3)
_cell_length_b                   14.7135(3)
_cell_length_c                   23.3155(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.8920(10)
_cell_angle_gamma                90
_cell_volume                     4719.75(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0690 before and 0.0388 after correction. The Ratio of minimum to maximum transmission is 0.8765. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31214
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.394
_diffrn_reflns_theta_min         1.637
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7164
_reflns_number_total             8631
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0781P)²+7.1448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1417
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(F1B)=Sof(F2B)=Sof(F4B)=Sof(F5B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F4A)=Sof(F5A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C131(H13A,H13B), C132(H13C,H13D), C232(H23A,H23B), C231(H23C,H23D), C1S(H1SA,
 H1SB)
3.b Aromatic/amide H refined with riding coordinates:
 C122(H122), C123(H123), C124(H124), C125(H125), C126(H126), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116), C222(H222), C223(H223),
 C224(H224), C225(H225), C226(H226), C216(H216), C215(H215), C214(H214),
 C213(H213), C212(H212), C20(H20), C19(H19), C18(H18), C17(H17), C11(H11),
 C12(H12), C13(H13), C14(H14), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.29787(2) 0.27284(2) 0.91517(2) 0.03252(11) Uani 1 1 d . . . . .
P1 P 0.37457(7) 0.24012(7) 0.83175(4) 0.0364(2) Uani 1 1 d . . . . .
P2 P 0.35492(7) 0.14339(7) 0.96222(4) 0.0348(2) Uani 1 1 d . . . . .
P3 P 0.87890(9) 0.16014(8) 0.16351(5) 0.0538(3) Uani 1 1 d . . . . .
F1A F 0.944(2) 0.1012(14) 0.2056(8) 0.132(8) Uani 0.44(3) 1 d . . P A 1
F2A F 0.811(2) 0.207(2) 0.1349(16) 0.179(14) Uani 0.44(3) 1 d . . P A 1
F4A F 0.895(2) 0.1008(19) 0.1117(8) 0.149(10) Uani 0.44(3) 1 d . . P A 1
F5A F 0.8669(9) 0.2196(16) 0.2209(8) 0.111(7) Uani 0.44(3) 1 d . . P A 1
F1B F 0.9673(10) 0.1086(12) 0.1925(9) 0.123(6) Uani 0.56(3) 1 d . . P A 2
F2B F 0.7939(12) 0.2209(12) 0.1287(8) 0.096(4) Uani 0.56(3) 1 d . . P A 2
F4B F 0.8726(12) 0.0826(9) 0.1177(6) 0.105(5) Uani 0.56(3) 1 d . . P A 2
F5B F 0.8835(15) 0.2376(9) 0.2070(8) 0.141(7) Uani 0.56(3) 1 d . . P A 2
F3 F 0.9582(4) 0.2180(4) 0.1378(3) 0.175(3) Uani 1 1 d . . . . .
F6 F 0.8001(4) 0.0995(4) 0.1901(3) 0.159(2) Uani 1 1 d . . . . .
N2 N 0.2413(2) 0.3944(2) 0.88104(13) 0.0400(7) Uani 1 1 d . . . . .
O1 O 0.22834(18) 0.31185(19) 0.99320(10) 0.0404(6) Uani 1 1 d . . . . .
O4 O 0.4697(3) 0.4856(3) 1.13978(15) 0.0802(11) Uani 1 1 d . . . . .
N1 N 0.1708(2) 0.2279(2) 0.87462(12) 0.0350(7) Uani 1 1 d . . . . .
O2 O 0.40509(19) 0.34848(19) 0.96012(10) 0.0425(6) Uani 1 1 d . . . . .
C121 C 0.3305(3) 0.3153(3) 0.77379(15) 0.0388(8) Uani 1 1 d . . . . .
C122 C 0.3713(3) 0.4009(3) 0.76732(18) 0.0510(10) Uani 1 1 d . . . . .
H122 H 0.4246 0.4183 0.7904 0.061 Uiso 1 1 calc R . . . .
C123 C 0.3328(4) 0.4604(3) 0.7266(2) 0.0629(13) Uani 1 1 d . . . . .
H123 H 0.3606 0.5175 0.7226 0.075 Uiso 1 1 calc R . . . .
C124 C 0.2549(4) 0.4367(4) 0.6923(2) 0.0692(14) Uani 1 1 d . . . . .
H124 H 0.2293 0.4777 0.6654 0.083 Uiso 1 1 calc R . . . .
C125 C 0.2144(4) 0.3521(4) 0.69764(19) 0.0615(13) Uani 1 1 d . . . . .
H125 H 0.1620 0.3352 0.6738 0.074 Uiso 1 1 calc R . . . .
C126 C 0.2514(3) 0.2917(3) 0.73840(17) 0.0480(10) Uani 1 1 d . . . . .
H126 H 0.2229 0.2347 0.7421 0.058 Uiso 1 1 calc R . . . .
C111 C 0.5068(3) 0.2531(3) 0.82863(17) 0.0441(9) Uani 1 1 d . . . . .
C112 C 0.5595(3) 0.2908(3) 0.87409(19) 0.0529(11) Uani 1 1 d . . . . .
H112 H 0.5283 0.3096 0.9068 0.064 Uiso 1 1 calc R . . . .
C113 C 0.6595(3) 0.3003(4) 0.8706(2) 0.0660(13) Uani 1 1 d . . . . .
H113 H 0.6951 0.3258 0.9011 0.079 Uiso 1 1 calc R . . . .
C114 C 0.7062(4) 0.2727(4) 0.8228(3) 0.0730(15) Uani 1 1 d . . . . .
H114 H 0.7732 0.2788 0.8210 0.088 Uiso 1 1 calc R . . . .
C115 C 0.6542(4) 0.2361(4) 0.7777(2) 0.0733(15) Uani 1 1 d . . . . .
H115 H 0.6861 0.2181 0.7450 0.088 Uiso 1 1 calc R . . . .
C116 C 0.5553(3) 0.2257(4) 0.7799(2) 0.0634(13) Uani 1 1 d . . . . .
H116 H 0.5206 0.2003 0.7489 0.076 Uiso 1 1 calc R . . . .
C131 C 0.3530(3) 0.1283(3) 0.79774(16) 0.0443(9) Uani 1 1 d . . . . .
H13A H 0.2848 0.1138 0.8019 0.053 Uiso 1 1 calc R . . . .
H13B H 0.3628 0.1356 0.7570 0.053 Uiso 1 1 calc R . . . .
C132 C 0.4109(4) 0.0455(3) 0.81729(17) 0.0546(11) Uani 1 1 d . . . . .
H13C H 0.4794 0.0604 0.8162 0.065 Uiso 1 1 calc R . . . .
H13D H 0.3985 -0.0030 0.7898 0.065 Uiso 1 1 calc R . . . .
C232 C 0.3904(3) 0.0091(3) 0.87707(17) 0.0517(10) Uani 1 1 d . . . . .
H23A H 0.4144 -0.0527 0.8801 0.062 Uiso 1 1 calc R . . . .
H23B H 0.3206 0.0074 0.8816 0.062 Uiso 1 1 calc R . . . .
C231 C 0.4366(3) 0.0653(3) 0.92608(16) 0.0448(9) Uani 1 1 d . . . . .
H23C H 0.4896 0.1003 0.9109 0.054 Uiso 1 1 calc R . . . .
H23D H 0.4643 0.0238 0.9545 0.054 Uiso 1 1 calc R . . . .
C221 C 0.4307(3) 0.1741(3) 1.02555(15) 0.0381(8) Uani 1 1 d . . . . .
C222 C 0.3929(3) 0.1793(3) 1.08001(16) 0.0462(9) Uani 1 1 d . . . . .
H222 H 0.3286 0.1627 1.0854 0.055 Uiso 1 1 calc R . . . .
C223 C 0.4497(3) 0.2087(3) 1.12618(18) 0.0536(11) Uani 1 1 d . . . . .
H223 H 0.4233 0.2121 1.1623 0.064 Uiso 1 1 calc R . . . .
C224 C 0.5446(4) 0.2330(3) 1.11922(19) 0.0571(12) Uani 1 1 d . . . . .
H224 H 0.5823 0.2528 1.1506 0.069 Uiso 1 1 calc R . . . .
C225 C 0.5847(3) 0.2283(3) 1.0656(2) 0.0542(11) Uani 1 1 d . . . . .
H225 H 0.6493 0.2441 1.0609 0.065 Uiso 1 1 calc R . . . .
C226 C 0.5274(3) 0.1997(3) 1.01912(17) 0.0450(9) Uani 1 1 d . . . . .
H226 H 0.5539 0.1975 0.9830 0.054 Uiso 1 1 calc R . . . .
C211 C 0.2654(3) 0.0688(3) 0.99448(16) 0.0420(9) Uani 1 1 d . . . . .
C216 C 0.1762(3) 0.1025(3) 1.00972(18) 0.0513(10) Uani 1 1 d . . . . .
H216 H 0.1604 0.1627 1.0016 0.062 Uiso 1 1 calc R . . . .
C215 C 0.1101(4) 0.0480(4) 1.0370(2) 0.0679(14) Uani 1 1 d . . . . .
H215 H 0.0508 0.0720 1.0476 0.081 Uiso 1 1 calc R . . . .
C214 C 0.1317(4) -0.0403(4) 1.0482(2) 0.0773(16) Uani 1 1 d . . . . .
H214 H 0.0865 -0.0770 1.0658 0.093 Uiso 1 1 calc R . . . .
C213 C 0.2195(4) -0.0758(4) 1.0338(3) 0.0799(16) Uani 1 1 d . . . . .
H213 H 0.2345 -0.1360 1.0423 0.096 Uiso 1 1 calc R . . . .
C212 C 0.2860(4) -0.0214(3) 1.0065(2) 0.0621(12) Uani 1 1 d . . . . .
H212 H 0.3452 -0.0458 0.9961 0.075 Uiso 1 1 calc R . . . .
C20 C 0.1371(3) 0.1425(3) 0.87082(16) 0.0411(9) Uani 1 1 d . . . . .
H20 H 0.1736 0.0965 0.8885 0.049 Uiso 1 1 calc R . . . .
C19 C 0.0516(3) 0.1191(3) 0.84223(18) 0.0484(10) Uani 1 1 d . . . . .
H19 H 0.0316 0.0587 0.8404 0.058 Uiso 1 1 calc R . . . .
C18 C -0.0035(3) 0.1859(3) 0.8165(2) 0.0577(11) Uani 1 1 d . . . . .
H18 H -0.0612 0.1717 0.7967 0.069 Uiso 1 1 calc R . . . .
C17 C 0.0277(3) 0.2737(3) 0.8204(2) 0.0546(11) Uani 1 1 d . . . . .
H17 H -0.0092 0.3199 0.8033 0.066 Uiso 1 1 calc R . . . .
C16 C 0.1145(3) 0.2946(3) 0.84962(16) 0.0415(9) Uani 1 1 d . . . . .
C15 C 0.1544(3) 0.3875(3) 0.85333(17) 0.0440(9) Uani 1 1 d . . . . .
C11 C 0.2845(3) 0.4755(3) 0.88512(19) 0.0522(10) Uani 1 1 d . . . . .
H11 H 0.3453 0.4796 0.9035 0.063 Uiso 1 1 calc R . . . .
C12 C 0.2418(4) 0.5535(3) 0.8628(2) 0.0645(13) Uani 1 1 d . . . . .
H12 H 0.2725 0.6095 0.8669 0.077 Uiso 1 1 calc R . . . .
C13 C 0.1531(4) 0.5465(3) 0.8344(3) 0.0718(15) Uani 1 1 d . . . . .
H13 H 0.1231 0.5979 0.8187 0.086 Uiso 1 1 calc R . . . .
C14 C 0.1092(4) 0.4636(3) 0.8293(2) 0.0642(13) Uani 1 1 d . . . . .
H14 H 0.0494 0.4581 0.8099 0.077 Uiso 1 1 calc R . . . .
C1 C 0.2824(3) 0.3548(3) 1.02743(16) 0.0399(8) Uani 1 1 d . . . . .
C2 C 0.3821(3) 0.3766(3) 1.01042(16) 0.0418(9) Uani 1 1 d . . . . .
C3 C 0.4423(3) 0.4238(3) 1.04786(18) 0.0522(10) Uani 1 1 d . . . . .
H3 H 0.5046 0.4384 1.0367 0.063 Uiso 1 1 calc R . . . .
C4 C 0.4123(4) 0.4513(3) 1.10345(19) 0.0558(11) Uani 1 1 d . . . . .
C5 C 0.3087(3) 0.4360(3) 1.11912(17) 0.0487(10) Uani 1 1 d . . . . .
C6 C 0.2468(3) 0.3848(3) 1.08341(17) 0.0457(9) Uani 1 1 d . . . . .
C7 C 0.1534(3) 0.3626(4) 1.1000(2) 0.0602(12) Uani 1 1 d . . . . .
H7 H 0.1133 0.3261 1.0769 0.072 Uiso 1 1 calc R . . . .
C8 C 0.1215(4) 0.3959(4) 1.1516(2) 0.0723(15) Uani 1 1 d . . . . .
H8 H 0.0600 0.3806 1.1638 0.087 Uiso 1 1 calc R . . . .
C9 C 0.1808(4) 0.4520(4) 1.1852(2) 0.0721(15) Uani 1 1 d . . . . .
H9 H 0.1575 0.4770 1.2187 0.087 Uiso 1 1 calc R . . . .
C10 C 0.2734(4) 0.4707(3) 1.16927(18) 0.0617(13) Uani 1 1 d . . . . .
H10 H 0.3131 0.5074 1.1926 0.074 Uiso 1 1 calc R . . . .
Cl2 Cl 0.0395(3) 0.7097(3) 0.0318(2) 0.248(2) Uani 1 1 d . . . . .
Cl1 Cl 0.1804(6) 0.5853(4) 0.0102(2) 0.389(5) Uani 1 1 d . . . . .
C1S C 0.0953(10) 0.632(2) -0.0170(4) 0.48(2) Uani 1 1 d . . . . .
H1SA H 0.0478 0.5873 -0.0298 0.571 Uiso 1 1 calc R . . . .
H1SB H 0.1159 0.6655 -0.0504 0.571 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2946(10) . ?
Ru1 P2 2.3218(10) . ?
Ru1 N2 2.097(3) . ?
Ru1 O1 2.161(2) . ?
Ru1 N1 2.070(3) . ?
Ru1 O2 2.101(3) . ?
P1 C121 1.834(4) . ?
P1 C111 1.834(4) . ?
P1 C131 1.847(4) . ?
P2 C231 1.832(4) . ?
P2 C221 1.836(4) . ?
P2 C211 1.831(4) . ?
P3 F1A 1.569(16) . ?
P3 F2A 1.32(3) . ?
P3 F4A 1.512(16) . ?
P3 F5A 1.611(15) . ?
P3 F1B 1.568(10) . ?
P3 F2B 1.663(18) . ?
P3 F4B 1.564(12) . ?
P3 F5B 1.526(12) . ?
P3 F3 1.523(5) . ?
P3 F6 1.550(4) . ?
N2 C15 1.344(5) . ?
N2 C11 1.336(5) . ?
O1 C1 1.245(5) . ?
O4 C4 1.246(5) . ?
N1 C20 1.341(5) . ?
N1 C16 1.369(5) . ?
O2 C2 1.293(5) . ?
C121 C122 1.390(6) . ?
C121 C126 1.389(6) . ?
C122 H122 0.9300 . ?
C122 C123 1.383(6) . ?
C123 H123 0.9300 . ?
C123 C124 1.363(7) . ?
C124 H124 0.9300 . ?
C124 C125 1.371(7) . ?
C125 H125 0.9300 . ?
C125 C126 1.386(6) . ?
C126 H126 0.9300 . ?
C111 C112 1.381(6) . ?
C111 C116 1.396(6) . ?
C112 H112 0.9300 . ?
C112 C113 1.389(6) . ?
C113 H113 0.9300 . ?
C113 C114 1.366(7) . ?
C114 H114 0.9300 . ?
C114 C115 1.363(8) . ?
C115 H115 0.9300 . ?
C115 C116 1.373(7) . ?
C116 H116 0.9300 . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C131 C132 1.517(6) . ?
C132 H13C 0.9700 . ?
C132 H13D 0.9700 . ?
C132 C232 1.528(6) . ?
C232 H23A 0.9700 . ?
C232 H23B 0.9700 . ?
C232 C231 1.531(6) . ?
C231 H23C 0.9700 . ?
C231 H23D 0.9700 . ?
C221 C222 1.390(5) . ?
C221 C226 1.396(6) . ?
C222 H222 0.9300 . ?
C222 C223 1.379(6) . ?
C223 H223 0.9300 . ?
C223 C224 1.369(7) . ?
C224 H224 0.9300 . ?
C224 C225 1.384(7) . ?
C225 H225 0.9300 . ?
C225 C226 1.385(6) . ?
C226 H226 0.9300 . ?
C211 C216 1.381(6) . ?
C211 C212 1.384(6) . ?
C216 H216 0.9300 . ?
C216 C215 1.383(6) . ?
C215 H215 0.9300 . ?
C215 C214 1.356(8) . ?
C214 H214 0.9300 . ?
C214 C213 1.368(8) . ?
C213 H213 0.9300 . ?
C213 C212 1.387(7) . ?
C212 H212 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.378(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.368(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.363(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.390(6) . ?
C16 C15 1.475(6) . ?
C15 C14 1.390(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.364(7) . ?
C14 H14 0.9300 . ?
C1 C2 1.477(5) . ?
C1 C6 1.477(5) . ?
C2 C3 1.372(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.432(6) . ?
C4 C5 1.501(7) . ?
C5 C6 1.393(6) . ?
C5 C10 1.379(6) . ?
C6 C7 1.394(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(8) . ?
C10 H10 0.9300 . ?
Cl2 C1S 1.800(19) . ?
Cl1 C1S 1.484(14) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 94.04(4) . . ?
N2 Ru1 P1 91.88(9) . . ?
N2 Ru1 P2 173.98(9) . . ?
N2 Ru1 O1 85.63(11) . . ?
N2 Ru1 O2 89.06(11) . . ?
O1 Ru1 P1 176.63(8) . . ?
O1 Ru1 P2 88.42(8) . . ?
N1 Ru1 P1 87.22(8) . . ?
N1 Ru1 P2 102.79(9) . . ?
N1 Ru1 N2 78.54(12) . . ?
N1 Ru1 O1 94.49(10) . . ?
N1 Ru1 O2 165.16(11) . . ?
O2 Ru1 P1 101.46(7) . . ?
O2 Ru1 P2 88.73(8) . . ?
O2 Ru1 O1 76.27(10) . . ?
C121 P1 Ru1 110.37(12) . . ?
C121 P1 C111 102.24(18) . . ?
C121 P1 C131 100.16(18) . . ?
C111 P1 Ru1 119.79(14) . . ?
C111 P1 C131 102.8(2) . . ?
C131 P1 Ru1 118.61(13) . . ?
C231 P2 Ru1 120.02(13) . . ?
C231 P2 C221 100.55(18) . . ?
C221 P2 Ru1 110.66(13) . . ?
C211 P2 Ru1 117.64(13) . . ?
C211 P2 C231 104.2(2) . . ?
C211 P2 C221 100.93(17) . . ?
F1A P3 F5A 81.5(12) . . ?
F2A P3 F1A 169(2) . . ?
F2A P3 F4A 90.8(19) . . ?
F2A P3 F5A 92.7(18) . . ?
F2A P3 F3 91.1(17) . . ?
F2A P3 F6 90.2(17) . . ?
F4A P3 F1A 95.0(13) . . ?
F4A P3 F5A 176.4(12) . . ?
F4A P3 F3 83.4(13) . . ?
F4A P3 F6 96.2(12) . . ?
F1B P3 F2B 173.8(10) . . ?
F4B P3 F1B 88.1(8) . . ?
F4B P3 F2B 92.1(8) . . ?
F5B P3 F1B 93.4(8) . . ?
F5B P3 F2B 86.3(9) . . ?
F5B P3 F4B 178.4(8) . . ?
F5B P3 F6 100.3(9) . . ?
F3 P3 F1A 98.9(11) . . ?
F3 P3 F5A 96.7(8) . . ?
F3 P3 F1B 83.4(8) . . ?
F3 P3 F2B 90.5(6) . . ?
F3 P3 F4B 99.4(8) . . ?
F3 P3 F5B 80.2(9) . . ?
F3 P3 F6 178.7(4) . . ?
F6 P3 F1A 79.9(11) . . ?
F6 P3 F5A 83.6(8) . . ?
F6 P3 F1B 95.3(8) . . ?
F6 P3 F2B 90.8(6) . . ?
F6 P3 F4B 80.2(7) . . ?
C15 N2 Ru1 115.6(3) . . ?
C11 N2 Ru1 125.2(3) . . ?
C11 N2 C15 119.2(4) . . ?
C1 O1 Ru1 113.7(2) . . ?
C20 N1 Ru1 127.9(2) . . ?
C20 N1 C16 117.0(3) . . ?
C16 N1 Ru1 115.0(3) . . ?
C2 O2 Ru1 115.7(2) . . ?
C122 C121 P1 120.1(3) . . ?
C126 C121 P1 121.4(3) . . ?
C126 C121 C122 118.3(4) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 120.0(4) . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 119.4 . . ?
C124 C123 C122 121.2(5) . . ?
C124 C123 H123 119.4 . . ?
C123 C124 H124 120.2 . . ?
C123 C124 C125 119.5(5) . . ?
C125 C124 H124 120.2 . . ?
C124 C125 H125 119.9 . . ?
C124 C125 C126 120.3(5) . . ?
C126 C125 H125 119.9 . . ?
C121 C126 H126 119.7 . . ?
C125 C126 C121 120.6(4) . . ?
C125 C126 H126 119.7 . . ?
C112 C111 P1 120.6(3) . . ?
C112 C111 C116 119.2(4) . . ?
C116 C111 P1 120.2(3) . . ?
C111 C112 H112 120.3 . . ?
C111 C112 C113 119.5(4) . . ?
C113 C112 H112 120.3 . . ?
C112 C113 H113 119.6 . . ?
C114 C113 C112 120.8(5) . . ?
C114 C113 H113 119.6 . . ?
C113 C114 H114 120.1 . . ?
C115 C114 C113 119.8(5) . . ?
C115 C114 H114 120.1 . . ?
C114 C115 H115 119.6 . . ?
C114 C115 C116 120.8(5) . . ?
C116 C115 H115 119.6 . . ?
C111 C116 H116 120.0 . . ?
C115 C116 C111 119.9(5) . . ?
C115 C116 H116 120.0 . . ?
P1 C131 H13A 107.1 . . ?
P1 C131 H13B 107.1 . . ?
H13A C131 H13B 106.8 . . ?
C132 C131 P1 120.7(3) . . ?
C132 C131 H13A 107.1 . . ?
C132 C131 H13B 107.1 . . ?
C131 C132 H13C 108.2 . . ?
C131 C132 H13D 108.2 . . ?
C131 C132 C232 116.4(4) . . ?
H13C C132 H13D 107.3 . . ?
C232 C132 H13C 108.2 . . ?
C232 C132 H13D 108.2 . . ?
C132 C232 H23A 108.7 . . ?
C132 C232 H23B 108.7 . . ?
C132 C232 C231 114.1(4) . . ?
H23A C232 H23B 107.6 . . ?
C231 C232 H23A 108.7 . . ?
C231 C232 H23B 108.7 . . ?
P2 C231 H23C 108.3 . . ?
P2 C231 H23D 108.3 . . ?
C232 C231 P2 115.9(3) . . ?
C232 C231 H23C 108.3 . . ?
C232 C231 H23D 108.3 . . ?
H23C C231 H23D 107.4 . . ?
C222 C221 P2 121.8(3) . . ?
C222 C221 C226 118.1(4) . . ?
C226 C221 P2 119.9(3) . . ?
C221 C222 H222 119.7 . . ?
C223 C222 C221 120.7(4) . . ?
C223 C222 H222 119.7 . . ?
C222 C223 H223 119.7 . . ?
C224 C223 C222 120.5(4) . . ?
C224 C223 H223 119.7 . . ?
C223 C224 H224 119.9 . . ?
C223 C224 C225 120.3(4) . . ?
C225 C224 H224 119.9 . . ?
C224 C225 H225 120.4 . . ?
C224 C225 C226 119.3(4) . . ?
C226 C225 H225 120.4 . . ?
C221 C226 H226 119.4 . . ?
C225 C226 C221 121.2(4) . . ?
C225 C226 H226 119.4 . . ?
C216 C211 P2 120.4(3) . . ?
C216 C211 C212 118.1(4) . . ?
C212 C211 P2 121.4(3) . . ?
C211 C216 H216 119.5 . . ?
C211 C216 C215 120.9(5) . . ?
C215 C216 H216 119.5 . . ?
C216 C215 H215 120.0 . . ?
C214 C215 C216 120.0(5) . . ?
C214 C215 H215 120.0 . . ?
C215 C214 H214 119.7 . . ?
C215 C214 C213 120.6(5) . . ?
C213 C214 H214 119.7 . . ?
C214 C213 H213 120.2 . . ?
C214 C213 C212 119.6(5) . . ?
C212 C213 H213 120.2 . . ?
C211 C212 C213 120.8(5) . . ?
C211 C212 H212 119.6 . . ?
C213 C212 H212 119.6 . . ?
N1 C20 H20 118.2 . . ?
N1 C20 C19 123.6(4) . . ?
C19 C20 H20 118.2 . . ?
C20 C19 H19 120.5 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 H19 120.5 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 H18 120.5 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
N1 C16 C17 121.0(4) . . ?
N1 C16 C15 115.8(3) . . ?
C17 C16 C15 123.1(4) . . ?
N2 C15 C16 114.9(3) . . ?
N2 C15 C14 120.8(4) . . ?
C14 C15 C16 124.2(4) . . ?
N2 C11 H11 118.9 . . ?
N2 C11 C12 122.1(4) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.7(5) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.3 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
O1 C1 C2 118.6(3) . . ?
O1 C1 C6 120.7(4) . . ?
C6 C1 C2 120.7(3) . . ?
O2 C2 C1 115.6(3) . . ?
O2 C2 C3 125.3(4) . . ?
C3 C2 C1 119.1(4) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(4) . . ?
C4 C3 H3 118.9 . . ?
O4 C4 C3 122.3(5) . . ?
O4 C4 C5 118.8(4) . . ?
C3 C4 C5 118.8(4) . . ?
C6 C5 C4 120.2(4) . . ?
C10 C5 C4 121.0(4) . . ?
C10 C5 C6 118.8(4) . . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 C7 120.8(4) . . ?
C7 C6 C1 120.7(4) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.9(5) . . ?
C9 C10 H10 119.6 . . ?
Cl2 C1S H1SA 109.2 . . ?
Cl2 C1S H1SB 109.2 . . ?
Cl1 C1S Cl2 111.8(8) . . ?
Cl1 C1S H1SA 109.2 . . ?
Cl1 C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?

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 P1 C121 C122 84.8(3) . . . . ?
Ru1 P1 C121 C126 -90.1(3) . . . . ?
Ru1 P1 C111 C112 -6.3(4) . . . . ?
Ru1 P1 C111 C116 174.2(3) . . . . ?
Ru1 P1 C131 C132 -84.0(4) . . . . ?
Ru1 P2 C231 C232 -71.0(3) . . . . ?
Ru1 P2 C221 C222 95.0(3) . . . . ?
Ru1 P2 C221 C226 -80.1(3) . . . . ?
Ru1 P2 C211 C216 -24.0(4) . . . . ?
Ru1 P2 C211 C212 158.7(3) . . . . ?
Ru1 N2 C15 C16 -2.1(4) . . . . ?
Ru1 N2 C15 C14 179.4(3) . . . . ?
Ru1 N2 C11 C12 -178.3(4) . . . . ?
Ru1 O1 C1 C2 2.5(4) . . . . ?
Ru1 O1 C1 C6 -178.7(3) . . . . ?
Ru1 N1 C20 C19 -179.3(3) . . . . ?
Ru1 N1 C16 C17 179.2(3) . . . . ?
Ru1 N1 C16 C15 2.3(4) . . . . ?
Ru1 O2 C2 C1 -2.7(4) . . . . ?
Ru1 O2 C2 C3 177.3(3) . . . . ?
P1 C121 C122 C123 -174.7(3) . . . . ?
P1 C121 C126 C125 175.1(3) . . . . ?
P1 C111 C112 C113 -179.7(4) . . . . ?
P1 C111 C116 C115 179.6(4) . . . . ?
P1 C131 C132 C232 69.1(5) . . . . ?
P2 C221 C222 C223 -175.3(3) . . . . ?
P2 C221 C226 C225 176.2(3) . . . . ?
P2 C211 C216 C215 -176.4(4) . . . . ?
P2 C211 C212 C213 176.4(4) . . . . ?
N2 C15 C14 C13 -0.6(7) . . . . ?
N2 C11 C12 C13 -1.6(8) . . . . ?
O1 C1 C2 O2 0.1(5) . . . . ?
O1 C1 C2 C3 -180.0(4) . . . . ?
O1 C1 C6 C5 -177.3(4) . . . . ?
O1 C1 C6 C7 2.6(6) . . . . ?
O4 C4 C5 C6 -169.6(4) . . . . ?
O4 C4 C5 C10 9.4(7) . . . . ?
N1 C20 C19 C18 -0.6(6) . . . . ?
N1 C16 C15 N2 -0.1(5) . . . . ?
N1 C16 C15 C14 178.3(4) . . . . ?
O2 C2 C3 C4 -178.8(4) . . . . ?
C121 P1 C111 C112 116.0(4) . . . . ?
C121 P1 C111 C116 -63.5(4) . . . . ?
C121 P1 C131 C132 156.0(3) . . . . ?
C121 C122 C123 C124 0.0(7) . . . . ?
C122 C121 C126 C125 0.2(6) . . . . ?
C122 C123 C124 C125 -0.8(8) . . . . ?
C123 C124 C125 C126 1.2(8) . . . . ?
C124 C125 C126 C121 -0.9(7) . . . . ?
C126 C121 C122 C123 0.3(6) . . . . ?
C111 P1 C121 C122 -43.8(4) . . . . ?
C111 P1 C121 C126 141.4(3) . . . . ?
C111 P1 C131 C132 50.8(4) . . . . ?
C111 C112 C113 C114 -0.2(8) . . . . ?
C112 C111 C116 C115 0.1(8) . . . . ?
C112 C113 C114 C115 0.7(9) . . . . ?
C113 C114 C115 C116 -0.8(9) . . . . ?
C114 C115 C116 C111 0.4(9) . . . . ?
C116 C111 C112 C113 -0.2(7) . . . . ?
C131 P1 C121 C122 -149.4(3) . . . . ?
C131 P1 C121 C126 35.8(4) . . . . ?
C131 P1 C111 C112 -140.5(4) . . . . ?
C131 P1 C111 C116 40.1(4) . . . . ?
C131 C132 C232 C231 -76.6(5) . . . . ?
C132 C232 C231 P2 101.0(4) . . . . ?
C231 P2 C221 C222 -137.1(3) . . . . ?
C231 P2 C221 C226 47.8(4) . . . . ?
C231 P2 C211 C216 -159.6(3) . . . . ?
C231 P2 C211 C212 23.1(4) . . . . ?
C221 P2 C231 C232 167.5(3) . . . . ?
C221 P2 C211 C216 96.4(3) . . . . ?
C221 P2 C211 C212 -80.8(4) . . . . ?
C221 C222 C223 C224 -0.3(7) . . . . ?
C222 C221 C226 C225 0.9(6) . . . . ?
C222 C223 C224 C225 0.0(7) . . . . ?
C223 C224 C225 C226 0.7(7) . . . . ?
C224 C225 C226 C221 -1.2(7) . . . . ?
C226 C221 C222 C223 -0.2(6) . . . . ?
C211 P2 C231 C232 63.3(3) . . . . ?
C211 P2 C221 C222 -30.3(4) . . . . ?
C211 P2 C221 C226 154.6(3) . . . . ?
C211 C216 C215 C214 -1.2(8) . . . . ?
C216 C211 C212 C213 -0.9(7) . . . . ?
C216 C215 C214 C213 1.3(9) . . . . ?
C215 C214 C213 C212 -1.3(10) . . . . ?
C214 C213 C212 C211 1.1(9) . . . . ?
C212 C211 C216 C215 0.9(7) . . . . ?
C20 N1 C16 C17 -1.7(6) . . . . ?
C20 N1 C16 C15 -178.6(3) . . . . ?
C20 C19 C18 C17 -0.5(7) . . . . ?
C19 C18 C17 C16 0.5(7) . . . . ?
C18 C17 C16 N1 0.6(7) . . . . ?
C18 C17 C16 C15 177.4(4) . . . . ?
C17 C16 C15 N2 -177.0(4) . . . . ?
C17 C16 C15 C14 1.4(7) . . . . ?
C16 N1 C20 C19 1.7(6) . . . . ?
C16 C15 C14 C13 -178.9(5) . . . . ?
C15 N2 C11 C12 1.5(6) . . . . ?
C11 N2 C15 C16 178.1(4) . . . . ?
C11 N2 C15 C14 -0.4(6) . . . . ?
C11 C12 C13 C14 0.5(8) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C1 C6 C7 C8 -176.9(4) . . . . ?
C2 C1 C6 C5 1.5(6) . . . . ?
C2 C1 C6 C7 -178.6(4) . . . . ?
C2 C3 C4 O4 172.2(5) . . . . ?
C2 C3 C4 C5 -6.0(7) . . . . ?
C3 C4 C5 C6 8.7(6) . . . . ?
C3 C4 C5 C10 -172.3(4) . . . . ?
C4 C5 C6 C1 -6.4(6) . . . . ?
C4 C5 C6 C7 173.8(4) . . . . ?
C4 C5 C10 C9 -176.0(4) . . . . ?
C5 C6 C7 C8 3.0(7) . . . . ?
C6 C1 C2 O2 -178.7(3) . . . . ?
C6 C1 C2 C3 1.2(6) . . . . ?
C6 C5 C10 C9 3.0(7) . . . . ?
C6 C7 C8 C9 1.5(8) . . . . ?
C7 C8 C9 C10 -3.7(8) . . . . ?
C8 C9 C10 C5 1.4(8) . . . . ?
C10 C5 C6 C1 174.6(4) . . . . ?
C10 C5 C6 C7 -5.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
