# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_2a_13srv121
_database_code_depnum_ccdc_archive 'CCDC 1063656'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;
_audit_creation_date             2013-04-10
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Apr  9 2013 14:06:00, GUI svn.r4452)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H34 Fe N P2, F6 P'
_chemical_formula_sum            'C33 H34 F6 Fe N P3'
_chemical_formula_weight         707.37
_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'
N N 0.0061 0.0033 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   21.8057(6)
_cell_length_b                   15.4495(4)
_cell_length_c                   18.9135(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4690(10)
_cell_angle_gamma                90.00
_cell_volume                     6244.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9464
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.20
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.8017
_exptl_absorpt_correction_T_min  0.4905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0579 before and 0.0250 after correction.
The Ratio of minimum to maximum transmission is 0.6118.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ 
 angles and each scan (5 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            81779
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.63
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                14367
_reflns_number_total             18220
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         18220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0340P)²+3.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0803
_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 > 2sigma(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. 
;
_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.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C3A(H3AA,H3AB), C4A(H4AA,H4AB)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44),
 C45(H45), C46(H46), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A),
 C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C22A(H22A),
 C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C32A(H32A), C33A(H33A),
 C34A(H34A), C35A(H35A), C36A(H36A), C42A(H42A), C43A(H43A), C44A(H44A),
 C45A(H45A), C46A(H46A)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C2A(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Fe1 Fe 0.142810(9) 0.852114(13) 0.368122(10) 0.01447(4) Uani 1 1 d . . .
P1 P 0.134521(16) 0.73679(2) 0.300887(19) 0.01436(7) Uani 1 1 d . . .
P2 P 0.067712(17) 0.90681(2) 0.284773(19) 0.01596(7) Uani 1 1 d . . .
N1 N 0.03130(6) 0.77725(9) 0.40850(8) 0.0241(3) Uani 1 1 d . . .
C1 C 0.09183(7) 0.79138(9) 0.42428(8) 0.0191(3) Uani 1 1 d . . .
C2 C 0.11952(8) 0.74761(12) 0.49530(9) 0.0284(3) Uani 1 1 d . . .
H2A H 0.1529 0.7099 0.4887 0.043 Uiso 1 1 calc R . .
H2B H 0.0877 0.7145 0.5114 0.043 Uiso 1 1 calc R . .
H2C H 0.1355 0.7908 0.5307 0.043 Uiso 1 1 calc R . .
C3 C 0.05655(7) 0.73584(9) 0.24192(8) 0.0190(3) Uani 1 1 d . . .
H3A H 0.0550 0.6938 0.2035 0.023 Uiso 1 1 calc R . .
H3B H 0.0248 0.7211 0.2693 0.023 Uiso 1 1 calc R . .
C4 C 0.04581(7) 0.82732(10) 0.21086(8) 0.0204(3) Uani 1 1 d . . .
H4A H 0.0022 0.8347 0.1881 0.024 Uiso 1 1 calc R . .
H4B H 0.0710 0.8364 0.1746 0.024 Uiso 1 1 calc R . .
C5 C 0.18975(7) 0.91380(11) 0.46161(8) 0.0248(3) Uani 1 1 d . . .
H5 H 0.1741 0.9191 0.5037 0.030 Uiso 1 1 calc R . .
C6 C 0.18048(7) 0.97306(10) 0.40382(9) 0.0238(3) Uani 1 1 d . . .
H6 H 0.1576 1.0242 0.4011 0.029 Uiso 1 1 calc R . .
C7 C 0.21239(7) 0.94074(10) 0.35023(9) 0.0233(3) Uani 1 1 d . . .
H7 H 0.2141 0.9669 0.3064 0.028 Uiso 1 1 calc R . .
C8 C 0.24085(7) 0.86189(10) 0.37618(9) 0.0236(3) Uani 1 1 d . . .
H8 H 0.2648 0.8270 0.3521 0.028 Uiso 1 1 calc R . .
C9 C 0.22718(7) 0.84452(10) 0.44460(9) 0.0233(3) Uani 1 1 d . . .
H9 H 0.2403 0.7965 0.4733 0.028 Uiso 1 1 calc R . .
C11 C 0.18675(7) 0.72391(10) 0.23668(8) 0.0181(3) Uani 1 1 d . . .
C12 C 0.20925(8) 0.79632(11) 0.20573(8) 0.0245(3) Uani 1 1 d . . .
H12 H 0.1975 0.8515 0.2176 0.029 Uiso 1 1 calc R . .
C13 C 0.24918(8) 0.78670(12) 0.15723(9) 0.0307(4) Uani 1 1 d . . .
H13 H 0.2639 0.8353 0.1368 0.037 Uiso 1 1 calc R . .
C14 C 0.26693(8) 0.70482(13) 0.13941(9) 0.0308(4) Uani 1 1 d . . .
H14 H 0.2944 0.6984 0.1080 0.037 Uiso 1 1 calc R . .
C15 C 0.24382(8) 0.63291(12) 0.16827(9) 0.0284(3) Uani 1 1 d . . .
H15 H 0.2550 0.5779 0.1553 0.034 Uiso 1 1 calc R . .
C16 C 0.20384(7) 0.64196(10) 0.21664(8) 0.0227(3) Uani 1 1 d . . .
H16 H 0.1884 0.5930 0.2357 0.027 Uiso 1 1 calc R . .
C21 C 0.14240(7) 0.63453(9) 0.34910(8) 0.0184(3) Uani 1 1 d . . .
C22 C 0.20104(8) 0.61462(10) 0.39055(9) 0.0250(3) Uani 1 1 d . . .
H22 H 0.2351 0.6499 0.3883 0.030 Uiso 1 1 calc R . .
C23 C 0.20880(9) 0.54237(11) 0.43511(10) 0.0324(4) Uani 1 1 d . . .
H23 H 0.2480 0.5295 0.4626 0.039 Uiso 1 1 calc R . .
C24 C 0.15815(10) 0.48947(11) 0.43861(10) 0.0335(4) Uani 1 1 d . . .
H24 H 0.1634 0.4411 0.4685 0.040 Uiso 1 1 calc R . .
C25 C 0.10008(9) 0.50858(11) 0.39777(10) 0.0309(4) Uani 1 1 d . . .
H25 H 0.0662 0.4730 0.4002 0.037 Uiso 1 1 calc R . .
C26 C 0.09184(8) 0.58074(10) 0.35294(9) 0.0238(3) Uani 1 1 d . . .
H26 H 0.0525 0.5931 0.3255 0.029 Uiso 1 1 calc R . .
C31 C -0.00527(7) 0.93599(9) 0.31350(8) 0.0185(3) Uani 1 1 d . . .
C32 C -0.06466(7) 0.91020(10) 0.27745(9) 0.0232(3) Uani 1 1 d . . .
H32 H -0.0693 0.8797 0.2343 0.028 Uiso 1 1 calc R . .
C33 C -0.11692(8) 0.93018(12) 0.30620(10) 0.0310(4) Uani 1 1 d . . .
H33 H -0.1562 0.9115 0.2827 0.037 Uiso 1 1 calc R . .
C34 C -0.11128(8) 0.97716(12) 0.36885(10) 0.0304(4) Uani 1 1 d . . .
H34 H -0.1466 0.9901 0.3874 0.036 Uiso 1 1 calc R . .
C35 C -0.05299(8) 1.00513(11) 0.40431(9) 0.0272(3) Uani 1 1 d . . .
H35 H -0.0492 1.0386 0.4458 0.033 Uiso 1 1 calc R . .
C36 C -0.00027(7) 0.98303(10) 0.37759(9) 0.0232(3) Uani 1 1 d . . .
H36 H 0.0390 0.9998 0.4027 0.028 Uiso 1 1 calc R . .
C41 C 0.08409(7) 1.00634(9) 0.23852(8) 0.0185(3) Uani 1 1 d . . .
C42 C 0.08506(7) 1.08565(10) 0.27397(8) 0.0229(3) Uani 1 1 d . . .
H42 H 0.0749 1.0877 0.3194 0.027 Uiso 1 1 calc R . .
C43 C 0.10097(8) 1.16163(10) 0.24266(9) 0.0251(3) Uani 1 1 d . . .
H43 H 0.1024 1.2136 0.2677 0.030 Uiso 1 1 calc R . .
C44 C 0.11478(8) 1.16014(11) 0.17414(10) 0.0288(3) Uani 1 1 d . . .
H44 H 0.1251 1.2110 0.1528 0.035 Uiso 1 1 calc R . .
C45 C 0.11306(9) 1.08241(12) 0.13803(10) 0.0333(4) Uani 1 1 d . . .
H45 H 0.1218 1.0811 0.0919 0.040 Uiso 1 1 calc R . .
C46 C 0.09851(8) 1.00596(11) 0.16967(9) 0.0277(3) Uani 1 1 d . . .
H46 H 0.0984 0.9540 0.1448 0.033 Uiso 1 1 calc R . .
H1A H 0.0117(9) 0.7487(13) 0.4372(11) 0.028(5) Uiso 1 1 d . . .
H1B H 0.0072(10) 0.8026(13) 0.3721(11) 0.033(5) Uiso 1 1 d . . .
Fe1A Fe 0.627318(9) 0.632425(13) 0.356986(11) 0.01475(4) Uani 1 1 d . . .
P1A P 0.540791(16) 0.60491(2) 0.280081(19) 0.01488(7) Uani 1 1 d . . .
P2A P 0.633435(16) 0.74851(2) 0.292666(19) 0.01484(7) Uani 1 1 d . . .
N1A N 0.52533(7) 0.70100(10) 0.42041(8) 0.0248(3) Uani 1 1 d . . .
C1A C 0.58548(7) 0.69406(9) 0.42216(8) 0.0186(3) Uani 1 1 d . . .
C2A C 0.62156(8) 0.73922(11) 0.48895(8) 0.0265(3) Uani 1 1 d . . .
H2AA H 0.6390 0.6967 0.5243 0.040 Uiso 1 1 calc R . .
H2AB H 0.5938 0.7764 0.5085 0.040 Uiso 1 1 calc R . .
H2AC H 0.6547 0.7730 0.4763 0.040 Uiso 1 1 calc R . .
C3A C 0.50702(7) 0.70820(9) 0.24158(8) 0.0181(3) Uani 1 1 d . . .
H3AA H 0.4780 0.6972 0.1965 0.022 Uiso 1 1 calc R . .
H3AB H 0.4840 0.7352 0.2746 0.022 Uiso 1 1 calc R . .
C4A C 0.55893(7) 0.76955(9) 0.22809(8) 0.0182(3) Uani 1 1 d . . .
H4AA H 0.5461 0.8290 0.2331 0.022 Uiso 1 1 calc R . .
H4AB H 0.5653 0.7618 0.1792 0.022 Uiso 1 1 calc R . .
C5A C 0.71143(7) 0.61620(11) 0.43275(9) 0.0258(3) Uani 1 1 d . . .
H5A H 0.7290 0.6573 0.4667 0.031 Uiso 1 1 calc R . .
C6A C 0.72350(7) 0.60681(11) 0.36271(9) 0.0250(3) Uani 1 1 d . . .
H6A H 0.7505 0.6411 0.3424 0.030 Uiso 1 1 calc R . .
C7A C 0.68788(7) 0.53675(10) 0.32838(9) 0.0237(3) Uani 1 1 d . . .
H7A H 0.6871 0.5170 0.2818 0.028 Uiso 1 1 calc R . .
C8A C 0.65337(7) 0.50200(10) 0.37813(9) 0.0233(3) Uani 1 1 d . . .
H8A H 0.6263 0.4550 0.3699 0.028 Uiso 1 1 calc R . .
C9A C 0.66731(7) 0.55116(11) 0.44213(9) 0.0251(3) Uani 1 1 d . . .
H9A H 0.6507 0.5427 0.4832 0.030 Uiso 1 1 calc R . .
C11A C 0.54835(7) 0.53863(10) 0.20217(8) 0.0191(3) Uani 1 1 d . . .
C12A C 0.54390(8) 0.57430(11) 0.13365(8) 0.0267(3) Uani 1 1 d . . .
H12A H 0.5321 0.6319 0.1256 0.032 Uiso 1 1 calc R . .
C13A C 0.55705(10) 0.52445(12) 0.07727(10) 0.0359(4) Uani 1 1 d . . .
H13A H 0.5544 0.5491 0.0319 0.043 Uiso 1 1 calc R . .
C14A C 0.57398(10) 0.43862(12) 0.08819(10) 0.0370(4) Uani 1 1 d . . .
H14A H 0.5834 0.4058 0.0505 0.044 Uiso 1 1 calc R . .
C15A C 0.57682(8) 0.40162(11) 0.15545(10) 0.0308(4) Uani 1 1 d . . .
H15A H 0.5873 0.3435 0.1626 0.037 Uiso 1 1 calc R . .
C16A C 0.56414(7) 0.45097(10) 0.21222(9) 0.0235(3) Uani 1 1 d . . .
H16A H 0.5662 0.4256 0.2572 0.028 Uiso 1 1 calc R . .
C21A C 0.47498(7) 0.55376(9) 0.31125(8) 0.0176(3) Uani 1 1 d . . .
C22A C 0.48722(7) 0.49902(10) 0.37086(9) 0.0233(3) Uani 1 1 d . . .
H22A H 0.5284 0.4876 0.3930 0.028 Uiso 1 1 calc R . .
C23A C 0.43874(8) 0.46122(11) 0.39774(9) 0.0269(3) Uani 1 1 d . . .
H23A H 0.4476 0.4241 0.4372 0.032 Uiso 1 1 calc R . .
C24A C 0.37757(8) 0.47877(12) 0.36589(9) 0.0297(4) Uani 1 1 d . . .
H24A H 0.3450 0.4539 0.3840 0.036 Uiso 1 1 calc R . .
C25A C 0.36454(8) 0.53351(14) 0.30676(10) 0.0342(4) Uani 1 1 d . . .
H25A H 0.3232 0.5457 0.2856 0.041 Uiso 1 1 calc R . .
C26A C 0.41285(7) 0.57041(12) 0.27883(9) 0.0269(3) Uani 1 1 d . . .
H26A H 0.4037 0.6062 0.2386 0.032 Uiso 1 1 calc R . .
C31A C 0.65289(7) 0.84567(9) 0.34670(8) 0.0172(3) Uani 1 1 d . . .
C32A C 0.60798(7) 0.90646(10) 0.35626(8) 0.0211(3) Uani 1 1 d . . .
H32A H 0.5676 0.9025 0.3290 0.025 Uiso 1 1 calc R . .
C33A C 0.62311(8) 0.97291(10) 0.40617(9) 0.0251(3) Uani 1 1 d . . .
H33A H 0.5929 1.0134 0.4118 0.030 Uiso 1 1 calc R . .
C34A C 0.68274(8) 0.97935(10) 0.44754(9) 0.0255(3) Uani 1 1 d . . .
H34A H 0.6925 1.0237 0.4812 0.031 Uiso 1 1 calc R . .
C35A C 0.72809(7) 0.91913(10) 0.43861(8) 0.0241(3) Uani 1 1 d . . .
H35A H 0.7683 0.9233 0.4662 0.029 Uiso 1 1 calc R . .
C36A C 0.71335(7) 0.85286(10) 0.38854(8) 0.0204(3) Uani 1 1 d . . .
H36A H 0.7439 0.8129 0.3827 0.024 Uiso 1 1 calc R . .
C41A C 0.68835(7) 0.74949(10) 0.23076(8) 0.0193(3) Uani 1 1 d . . .
C42A C 0.72287(8) 0.82187(12) 0.21919(9) 0.0265(3) Uani 1 1 d . . .
H42A H 0.7216 0.8715 0.2467 0.032 Uiso 1 1 calc R . .
C43A C 0.75946(8) 0.82044(14) 0.16644(10) 0.0350(4) Uani 1 1 d . . .
H43A H 0.7825 0.8691 0.1591 0.042 Uiso 1 1 calc R . .
C44A C 0.76163(8) 0.74745(14) 0.12526(9) 0.0357(4) Uani 1 1 d . . .
H44A H 0.7860 0.7470 0.0901 0.043 Uiso 1 1 calc R . .
C45A C 0.72763(8) 0.67503(13) 0.13602(9) 0.0329(4) Uani 1 1 d . . .
H45A H 0.7291 0.6257 0.1082 0.040 Uiso 1 1 calc R . .
C46A C 0.69113(8) 0.67580(11) 0.18852(8) 0.0252(3) Uani 1 1 d . . .
H46A H 0.6683 0.6268 0.1956 0.030 Uiso 1 1 calc R . .
H1AA H 0.4970(10) 0.6724(13) 0.3893(11) 0.030(5) Uiso 1 1 d . . .
H1AB H 0.5116(10) 0.7258(14) 0.4551(12) 0.035(6) Uiso 1 1 d . . .
P3 P 0.087704(18) 0.23568(2) 0.46785(2) 0.01853(7) Uani 1 1 d . . .
F1 F 0.04691(5) 0.31554(7) 0.48714(6) 0.0333(2) Uani 1 1 d . . .
F2 F 0.15063(4) 0.28335(6) 0.50717(5) 0.0282(2) Uani 1 1 d . . .
F3 F 0.09341(5) 0.28213(7) 0.39371(5) 0.0324(2) Uani 1 1 d . . .
F4 F 0.02500(5) 0.18881(7) 0.42856(6) 0.0393(3) Uani 1 1 d . . .
F5 F 0.08275(5) 0.19065(7) 0.54235(6) 0.0337(2) Uani 1 1 d . . .
F6 F 0.12830(5) 0.15608(6) 0.44871(6) 0.0332(2) Uani 1 1 d . . .
P3A P 0.400326(18) 0.71544(2) 0.53024(2) 0.01994(8) Uani 1 1 d . . .
F1A F 0.47262(5) 0.74698(7) 0.54664(6) 0.0328(2) Uani 1 1 d . . .
F2A F 0.42250(5) 0.61983(6) 0.51623(5) 0.0283(2) Uani 1 1 d . . .
F3A F 0.39594(5) 0.73746(7) 0.44670(5) 0.0317(2) Uani 1 1 d . . .
F4A F 0.37963(5) 0.81208(6) 0.54440(7) 0.0389(3) Uani 1 1 d . . .
F5A F 0.40617(5) 0.69379(7) 0.61408(5) 0.0308(2) Uani 1 1 d . . .
F6A F 0.32909(4) 0.68481(7) 0.51465(6) 0.0319(2) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.1756(4) . ?
Fe1 P2 2.2032(4) . ?
Fe1 C1 1.9272(15) . ?
Fe1 C5 2.0886(15) . ?
Fe1 C6 2.0980(15) . ?
Fe1 C7 2.1202(15) . ?
Fe1 C8 2.1181(15) . ?
Fe1 C9 2.1053(15) . ?
P1 C3 1.8386(14) . ?
P1 C11 1.8334(15) . ?
P1 C21 1.8151(15) . ?
P2 C4 1.8506(15) . ?
P2 C31 1.8372(15) . ?
P2 C41 1.8389(15) . ?
N1 C1 1.312(2) . ?
N1 H1A 0.87(2) . ?
N1 H1B 0.87(2) . ?
C1 C2 1.518(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.531(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.409(2) . ?
C5 C9 1.421(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.429(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.410(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.410(2) . ?
C9 H9 0.9300 . ?
C11 C12 1.396(2) . ?
C11 C16 1.393(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(2) . ?
C16 H16 0.9300 . ?
C21 C22 1.395(2) . ?
C21 C26 1.394(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(2) . ?
C26 H26 0.9300 . ?
C31 C32 1.396(2) . ?
C31 C36 1.399(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(2) . ?
C36 H36 0.9300 . ?
C41 C42 1.395(2) . ?
C41 C46 1.399(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.389(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.378(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.389(2) . ?
C46 H46 0.9300 . ?
Fe1A P1A 2.1829(4) . ?
Fe1A P2A 2.1860(4) . ?
Fe1A C1A 1.9251(15) . ?
Fe1A C5A 2.1060(15) . ?
Fe1A C6A 2.1158(15) . ?
Fe1A C7A 2.1226(15) . ?
Fe1A C8A 2.1101(15) . ?
Fe1A C9A 2.0908(15) . ?
P1A C3A 1.8454(14) . ?
P1A C11A 1.8287(15) . ?
P1A C21A 1.8352(14) . ?
P2A C4A 1.8569(14) . ?
P2A C31A 1.8180(15) . ?
P2A C41A 1.8338(15) . ?
N1A C1A 1.310(2) . ?
N1A H1AA 0.88(2) . ?
N1A H1AB 0.86(2) . ?
C1A C2A 1.519(2) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.536(2) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.408(2) . ?
C5A C9A 1.426(2) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.413(2) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.422(2) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.410(2) . ?
C9A H9A 0.9300 . ?
C11A C12A 1.394(2) . ?
C11A C16A 1.401(2) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.391(2) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.381(3) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.385(3) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.389(2) . ?
C16A H16A 0.9300 . ?
C21A C22A 1.392(2) . ?
C21A C26A 1.395(2) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.390(2) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.377(2) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.386(3) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.391(2) . ?
C26A H26A 0.9300 . ?
C31A C32A 1.394(2) . ?
C31A C36A 1.401(2) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.389(2) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.381(2) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.392(2) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.388(2) . ?
C36A H36A 0.9300 . ?
C41A C42A 1.389(2) . ?
C41A C46A 1.399(2) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.396(2) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.377(3) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.380(3) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.391(2) . ?
C46A H46A 0.9300 . ?
P3 F1 1.6050(10) . ?
P3 F2 1.6039(10) . ?
P3 F3 1.6019(10) . ?
P3 F4 1.5943(11) . ?
P3 F5 1.5942(10) . ?
P3 F6 1.5982(10) . ?
P3A F1A 1.6199(10) . ?
P3A F2A 1.5927(10) . ?
P3A F3A 1.6004(10) . ?
P3A F4A 1.5978(10) . ?
P3A F5A 1.6007(10) . ?
P3A F6A 1.5942(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P2 86.120(15) . . ?
C1 Fe1 P1 86.18(4) . . ?
C1 Fe1 P2 98.80(5) . . ?
C1 Fe1 C5 89.71(6) . . ?
C1 Fe1 C6 119.22(6) . . ?
C1 Fe1 C7 155.77(6) . . ?
C1 Fe1 C8 132.82(6) . . ?
C1 Fe1 C9 96.62(6) . . ?
C5 Fe1 P1 146.96(5) . . ?
C5 Fe1 P2 126.88(5) . . ?
C5 Fe1 C6 39.34(6) . . ?
C5 Fe1 C7 66.09(6) . . ?
C5 Fe1 C8 65.72(6) . . ?
C5 Fe1 C9 39.61(6) . . ?
C6 Fe1 P1 154.06(5) . . ?
C6 Fe1 P2 94.38(4) . . ?
C6 Fe1 C7 39.59(6) . . ?
C6 Fe1 C8 65.69(6) . . ?
C6 Fe1 C9 66.16(6) . . ?
C7 Fe1 P1 114.49(5) . . ?
C7 Fe1 P2 95.27(4) . . ?
C8 Fe1 P1 93.77(4) . . ?
C8 Fe1 P2 128.32(5) . . ?
C8 Fe1 C7 38.87(6) . . ?
C9 Fe1 P1 108.40(4) . . ?
C9 Fe1 P2 159.49(5) . . ?
C9 Fe1 C7 65.82(6) . . ?
C9 Fe1 C8 39.01(6) . . ?
C3 P1 Fe1 108.69(5) . . ?
C11 P1 Fe1 119.06(5) . . ?
C11 P1 C3 102.63(7) . . ?
C21 P1 Fe1 115.50(5) . . ?
C21 P1 C3 106.35(7) . . ?
C21 P1 C11 103.24(7) . . ?
C4 P2 Fe1 109.24(5) . . ?
C31 P2 Fe1 116.54(5) . . ?
C31 P2 C4 106.12(7) . . ?
C31 P2 C41 101.37(7) . . ?
C41 P2 Fe1 118.30(5) . . ?
C41 P2 C4 103.94(7) . . ?
C1 N1 H1A 122.4(13) . . ?
C1 N1 H1B 121.7(14) . . ?
H1A N1 H1B 115.2(19) . . ?
N1 C1 Fe1 128.32(11) . . ?
N1 C1 C2 109.41(13) . . ?
C2 C1 Fe1 122.21(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 110.5 . . ?
P1 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 P1 106.14(10) . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
P2 C4 H4A 109.9 . . ?
P2 C4 H4B 109.9 . . ?
C3 C4 P2 109.03(10) . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
Fe1 C5 H5 124.2 . . ?
C6 C5 Fe1 70.69(9) . . ?
C6 C5 H5 125.9 . . ?
C6 C5 C9 108.30(14) . . ?
C9 C5 Fe1 70.83(8) . . ?
C9 C5 H5 125.9 . . ?
Fe1 C6 H6 124.6 . . ?
C5 C6 Fe1 69.97(9) . . ?
C5 C6 H6 126.0 . . ?
C5 C6 C7 107.95(14) . . ?
C7 C6 Fe1 71.04(9) . . ?
C7 C6 H6 126.0 . . ?
Fe1 C7 H7 125.4 . . ?
C6 C7 Fe1 69.37(9) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 Fe1 70.49(9) . . ?
C8 C7 C6 107.32(14) . . ?
C8 C7 H7 126.3 . . ?
Fe1 C8 H8 125.4 . . ?
C7 C8 Fe1 70.64(9) . . ?
C7 C8 H8 125.5 . . ?
C7 C8 C9 108.97(14) . . ?
C9 C8 Fe1 70.00(9) . . ?
C9 C8 H8 125.5 . . ?
Fe1 C9 H9 124.8 . . ?
C5 C9 Fe1 69.56(8) . . ?
C5 C9 H9 126.3 . . ?
C8 C9 Fe1 70.99(9) . . ?
C8 C9 C5 107.46(14) . . ?
C8 C9 H9 126.3 . . ?
C12 C11 P1 120.47(11) . . ?
C16 C11 P1 120.91(11) . . ?
C16 C11 C12 118.60(14) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.57(15) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.98(16) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.93(15) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.43(16) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.45(15) . . ?
C15 C16 H16 119.8 . . ?
C22 C21 P1 117.32(11) . . ?
C26 C21 P1 123.24(12) . . ?
C26 C21 C22 119.04(14) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.39(16) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.05(17) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.94(16) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.44(16) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.13(16) . . ?
C25 C26 H26 119.9 . . ?
C32 C31 P2 124.02(12) . . ?
C32 C31 C36 118.45(14) . . ?
C36 C31 P2 117.44(11) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.87(15) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.95(16) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.95(15) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.64(16) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.07(15) . . ?
C35 C36 H36 119.5 . . ?
C42 C41 P2 119.46(11) . . ?
C42 C41 C46 117.79(14) . . ?
C46 C41 P2 122.69(12) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.24(15) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.19(15) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.18(15) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.89(16) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.68(16) . . ?
C45 C46 H46 119.7 . . ?
P1A Fe1A P2A 85.941(15) . . ?
C1A Fe1A P1A 93.79(5) . . ?
C1A Fe1A P2A 92.27(4) . . ?
C1A Fe1A C5A 94.75(7) . . ?
C1A Fe1A C6A 130.61(7) . . ?
C1A Fe1A C7A 154.92(6) . . ?
C1A Fe1A C8A 119.67(6) . . ?
C1A Fe1A C9A 88.97(6) . . ?
C5A Fe1A P1A 161.93(5) . . ?
C5A Fe1A P2A 109.58(5) . . ?
C5A Fe1A C6A 38.97(7) . . ?
C5A Fe1A C7A 65.71(7) . . ?
C5A Fe1A C8A 65.93(6) . . ?
C6A Fe1A P1A 135.59(5) . . ?
C6A Fe1A P2A 90.71(4) . . ?
C6A Fe1A C7A 38.94(6) . . ?
C7A Fe1A P1A 101.17(5) . . ?
C7A Fe1A P2A 108.64(4) . . ?
C8A Fe1A P1A 96.02(5) . . ?
C8A Fe1A P2A 147.67(5) . . ?
C8A Fe1A C6A 65.48(6) . . ?
C8A Fe1A C7A 39.25(6) . . ?
C9A Fe1A P1A 124.69(5) . . ?
C9A Fe1A P2A 149.21(5) . . ?
C9A Fe1A C5A 39.74(6) . . ?
C9A Fe1A C6A 65.85(6) . . ?
C9A Fe1A C7A 65.97(6) . . ?
C9A Fe1A C8A 39.22(6) . . ?
C3A P1A Fe1A 108.59(5) . . ?
C11A P1A Fe1A 116.20(5) . . ?
C11A P1A C3A 105.01(7) . . ?
C11A P1A C21A 102.66(6) . . ?
C21A P1A Fe1A 119.82(5) . . ?
C21A P1A C3A 102.88(7) . . ?
C4A P2A Fe1A 111.56(5) . . ?
C31A P2A Fe1A 113.44(5) . . ?
C31A P2A C4A 107.52(7) . . ?
C31A P2A C41A 104.07(7) . . ?
C41A P2A Fe1A 118.81(5) . . ?
C41A P2A C4A 100.11(7) . . ?
C1A N1A H1AA 122.7(13) . . ?
C1A N1A H1AB 120.9(14) . . ?
H1AA N1A H1AB 115.3(19) . . ?
N1A C1A Fe1A 128.61(12) . . ?
N1A C1A C2A 109.52(13) . . ?
C2A C1A Fe1A 121.78(11) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
P1A C3A H3AA 109.6 . . ?
P1A C3A H3AB 109.6 . . ?
H3AA C3A H3AB 108.1 . . ?
C4A C3A P1A 110.47(10) . . ?
C4A C3A H3AA 109.6 . . ?
C4A C3A H3AB 109.6 . . ?
P2A C4A H4AA 109.4 . . ?
P2A C4A H4AB 109.4 . . ?
C3A C4A P2A 111.10(10) . . ?
C3A C4A H4AA 109.4 . . ?
C3A C4A H4AB 109.4 . . ?
H4AA C4A H4AB 108.0 . . ?
Fe1A C5A H5A 124.9 . . ?
C6A C5A Fe1A 70.89(9) . . ?
C6A C5A H5A 126.2 . . ?
C6A C5A C9A 107.54(15) . . ?
C9A C5A Fe1A 69.56(8) . . ?
C9A C5A H5A 126.2 . . ?
Fe1A C6A H6A 125.1 . . ?
C5A C6A Fe1A 70.13(9) . . ?
C5A C6A H6A 125.6 . . ?
C5A C6A C7A 108.82(14) . . ?
C7A C6A Fe1A 70.79(8) . . ?
C7A C6A H6A 125.6 . . ?
Fe1A C7A H7A 125.2 . . ?
C6A C7A Fe1A 70.27(9) . . ?
C6A C7A H7A 126.3 . . ?
C6A C7A C8A 107.47(15) . . ?
C8A C7A Fe1A 69.90(9) . . ?
C8A C7A H7A 126.3 . . ?
Fe1A C8A H8A 125.2 . . ?
C7A C8A Fe1A 70.85(9) . . ?
C7A C8A H8A 125.9 . . ?
C9A C8A Fe1A 69.65(9) . . ?
C9A C8A C7A 108.22(14) . . ?
C9A C8A H8A 125.9 . . ?
Fe1A C9A H9A 123.8 . . ?
C5A C9A Fe1A 70.70(9) . . ?
C5A C9A H9A 126.0 . . ?
C8A C9A Fe1A 71.12(9) . . ?
C8A C9A C5A 107.95(14) . . ?
C8A C9A H9A 126.0 . . ?
C12A C11A P1A 121.81(12) . . ?
C12A C11A C16A 118.57(14) . . ?
C16A C11A P1A 119.41(12) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A C11A 120.47(16) . . ?
C13A C12A H12A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C14A C13A C12A 120.46(17) . . ?
C14A C13A H13A 119.8 . . ?
C13A C14A H14A 120.1 . . ?
C13A C14A C15A 119.71(16) . . ?
C15A C14A H14A 120.1 . . ?
C14A C15A H15A 119.9 . . ?
C14A C15A C16A 120.28(16) . . ?
C16A C15A H15A 119.9 . . ?
C11A C16A H16A 119.8 . . ?
C15A C16A C11A 120.47(15) . . ?
C15A C16A H16A 119.8 . . ?
C22A C21A P1A 119.04(11) . . ?
C22A C21A C26A 118.74(14) . . ?
C26A C21A P1A 122.17(12) . . ?
C21A C22A H22A 119.5 . . ?
C23A C22A C21A 120.96(15) . . ?
C23A C22A H22A 119.5 . . ?
C22A C23A H23A 120.1 . . ?
C24A C23A C22A 119.89(16) . . ?
C24A C23A H23A 120.1 . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 119.90(15) . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 119.8 . . ?
C24A C25A C26A 120.49(16) . . ?
C26A C25A H25A 119.8 . . ?
C21A C26A H26A 120.0 . . ?
C25A C26A C21A 120.00(15) . . ?
C25A C26A H26A 120.0 . . ?
C32A C31A P2A 122.53(11) . . ?
C32A C31A C36A 118.66(13) . . ?
C36A C31A P2A 118.12(11) . . ?
C31A C32A H32A 119.7 . . ?
C33A C32A C31A 120.52(14) . . ?
C33A C32A H32A 119.7 . . ?
C32A C33A H33A 119.7 . . ?
C34A C33A C32A 120.51(15) . . ?
C34A C33A H33A 119.7 . . ?
C33A C34A H34A 120.2 . . ?
C33A C34A C35A 119.63(15) . . ?
C35A C34A H34A 120.2 . . ?
C34A C35A H35A 119.9 . . ?
C36A C35A C34A 120.12(15) . . ?
C36A C35A H35A 119.9 . . ?
C31A C36A H36A 119.7 . . ?
C35A C36A C31A 120.55(14) . . ?
C35A C36A H36A 119.7 . . ?
C42A C41A P2A 123.38(12) . . ?
C42A C41A C46A 118.60(14) . . ?
C46A C41A P2A 117.76(12) . . ?
C41A C42A H42A 119.9 . . ?
C41A C42A C43A 120.28(17) . . ?
C43A C42A H42A 119.9 . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A C42A 120.42(17) . . ?
C44A C43A H43A 119.8 . . ?
C43A C44A H44A 120.0 . . ?
C43A C44A C45A 120.05(16) . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 119.95(17) . . ?
C46A C45A H45A 120.0 . . ?
C41A C46A H46A 119.7 . . ?
C45A C46A C41A 120.70(16) . . ?
C45A C46A H46A 119.7 . . ?
F2 P3 F1 90.19(6) . . ?
F3 P3 F1 89.86(6) . . ?
F3 P3 F2 89.53(6) . . ?
F4 P3 F1 89.56(6) . . ?
F4 P3 F2 179.67(7) . . ?
F4 P3 F3 90.24(6) . . ?
F4 P3 F5 90.64(6) . . ?
F4 P3 F6 90.42(6) . . ?
F5 P3 F1 89.80(6) . . ?
F5 P3 F2 89.58(6) . . ?
F5 P3 F3 179.05(7) . . ?
F5 P3 F6 90.14(6) . . ?
F6 P3 F1 179.93(7) . . ?
F6 P3 F2 89.83(6) . . ?
F6 P3 F3 90.20(6) . . ?
F2A P3A F1A 89.70(6) . . ?
F2A P3A F3A 89.62(6) . . ?
F2A P3A F4A 178.74(6) . . ?
F2A P3A F5A 90.23(6) . . ?
F2A P3A F6A 90.61(6) . . ?
F3A P3A F1A 89.42(6) . . ?
F3A P3A F5A 178.86(6) . . ?
F4A P3A F1A 89.05(6) . . ?
F4A P3A F3A 90.20(6) . . ?
F4A P3A F5A 89.93(6) . . ?
F5A P3A F1A 89.45(6) . . ?
F6A P3A F1A 179.55(6) . . ?
F6A P3A F3A 90.90(6) . . ?
F6A P3A F4A 90.64(6) . . ?
F6A P3A F5A 90.22(6) . . ?

####################################################################### 
# 
# 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_2c_13srv025
_database_code_depnum_ccdc_archive 'CCDC 1063657'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;
_audit_creation_date             2013-02-13
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H40 N P2 Ru, F6 P'
_chemical_formula_sum            'C43 H40 F6 N P3 Ru'
_chemical_formula_weight         878.74
_chemical_absolute_configuration ad
_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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   14.287(2)
_cell_length_b                   21.502(4)
_cell_length_c                   37.246(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11442(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    7414
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.37
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_correction_T_min  0.4552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0704 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.5127.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 4 sets of ω scans each set at different φ and/or
 2θ angles and each scan (5 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 6.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            158766
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.09
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                25573
_reflns_number_total             30397
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.057(18)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1455
_refine_ls_number_reflns         30397
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+19.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1265
_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 > 2sigma(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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H6B of C6B, H45 of C45, H15A of C15A, H45A of C45A, H23B of C23B, H43 of
  C43, H14A of C14A, H62 of C62, H54 of C54, H33 of C33, H22 of C22, H23 of C23,
   H64B of C64B, H46 of C46, H4B of C4B, H26A of C26A, H14B of C14B, H26 of C26,
   H33A of C33A, H44A of C44A, {H1BA,H1BB} of N1B, H7B of C7B, H15B of C15B,
  H53 of C53, H33B of C33B, H45B of C45B, H34B of C34B, H35 of C35, H63B of
  C63B, H12A of C12A, {H1A,H1B} of N1, H54B of C54B, H56B of C56B, H53B of C53B,
   H52B of C52B, H16A of C16A, H54A of C54A, H22A of C22A, {H1AA,H1AB} of N1A,
  H4A of C4A, H56A of C56A, H6A of C6A, H62A of C62A, H36B of C36B, H42B of
  C42B, H3A of C3A, H63A of C63A, H65A of C65A, H65 of C65, H42A of C42A, H7A
  of C7A, H46A of C46A, H52 of C52, H25B of C25B, H63 of C63, H35A of C35A,
  H65B of C65B, H16B of C16B, H55 of C55, H34A of C34A, H43B of C43B, H55A of
  C55A, H42 of C42, H53A of C53A, H24A of C24A, H32A of C32A, H5A of C5A, H12B
  of C12B, H56 of C56, H36A of C36A, H32B of C32B, H64A of C64A, H24B of C24B,
  H35B of C35B, H55B of C55B, H66B of C66B, H66 of C66, H26B of C26B, H25A of
  C25A, H3B of C3B, H25 of C25, H44 of C44, H5B of C5B, H32 of C32, H43A of
  C43A, H46B of C46B, H52A of C52A, H22B of C22B, H44B of C44B, H3 of C3, H4 of
  C4, H5 of C5, H6 of C6, H7 of C7, H23A of C23A, H66A of C66A, H36 of C36,
  H13A of C13A, H24 of C24, H13B of C13B, H12 of C12, H13 of C13, H14 of C14,
  H15 of C15, H16 of C16, H62B of C62B, H64 of C64, H34 of C34
 At 1.5 times of:
  {H2AA,H2AB,H2AC} of C2A, {H2A,H2B,H2C} of C2, {H2BA,H2BB,H2BC} of C2B
2. Restrained distances
 P5A-F3BB , P5B-F3BA , P5A-F5BB , P5B-F5BA , P5B-F2BB , P5A-F2BA , P5B-F6BA ,
 P5A-F6BB , P5B-F4BB , P5A-F1BB , P5B-F1BA , P5A-F4BA
 with sigma of 0.005
3. Others
 Fixed Sof: P5B(0.5) F1BB(0.5) F2BA(0.5) F2BB(0.5) F3BA(0.5) F3BB(0.5)
 F4BA(0.5) F4BB(0.5) F5BB(0.5) F6BA(0.5) F6BB(0.5) P5A(0.5) F5BA(0.5) F1BA(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44),
 C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66), C3A(H3A), C4A(H4A), C5A(H5A),
 C6A(H6A), C7A(H7A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A),
  C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C32A(H32A),
 C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C42A(H42A), C43A(H43A),
 C44A(H44A), C45A(H45A), C46A(H46A), C52A(H52A), C53A(H53A), C54A(H54A),
 C55A(H55A), C56A(H56A), C62A(H62A), C63A(H63A), C64A(H64A), C65A(H65A),
 C66A(H66A), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C12B(H12B),
 C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C22B(H22B), C23B(H23B),
 C24B(H24B), C25B(H25B), C26B(H26B), C32B(H32B), C33B(H33B), C34B(H34B),
 C35B(H35B), C36B(H36B), C42B(H42B), C43B(H43B), C44B(H44B), C45B(H45B),
 C46B(H46B), C52B(H52B), C53B(H53B), C54B(H54B), C55B(H55B), C56B(H56B),
 C62B(H62B), C63B(H63B), C64B(H64B), C65B(H65B), C66B(H66B)
4.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N1A(H1AA,H1AB), N1B(H1BA,H1BB)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C2A(H2AA,H2AB,H2AC), C2B(H2BA,H2BB,H2BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.45593(2) 0.668392(15) 0.776961(8) 0.01588(6) Uani 1 1 d . . .
P1 P 0.57686(7) 0.69887(5) 0.81491(3) 0.01650(19) Uani 1 1 d . . .
P2 P 0.53983(7) 0.61898(5) 0.73159(3) 0.01626(19) Uani 1 1 d . . .
N1 N 0.5024(2) 0.55141(16) 0.81697(9) 0.0217(7) Uani 1 1 d . . .
H1A H 0.4877 0.5158 0.8258 0.026 Uiso 1 1 calc R . .
H1B H 0.5588 0.5650 0.8189 0.026 Uiso 1 1 calc R . .
C1 C 0.4389(3) 0.58489(18) 0.80055(10) 0.0195(8) Uani 1 1 d . . .
C2 C 0.3451(3) 0.5530(2) 0.80002(14) 0.0331(11) Uani 1 1 d . . .
H2A H 0.2993 0.5793 0.8112 0.050 Uiso 1 1 calc R . .
H2B H 0.3491 0.5144 0.8129 0.050 Uiso 1 1 calc R . .
H2C H 0.3270 0.5450 0.7756 0.050 Uiso 1 1 calc R . .
C3 C 0.3031(3) 0.68466(19) 0.76285(11) 0.0225(9) Uani 1 1 d . . .
H3 H 0.2615 0.6527 0.7576 0.027 Uiso 1 1 calc R . .
C4 C 0.3603(3) 0.71740(19) 0.73748(12) 0.0238(9) Uani 1 1 d . . .
H4 H 0.3631 0.7100 0.7129 0.029 Uiso 1 1 calc R . .
C5 C 0.4120(3) 0.7632(2) 0.75665(12) 0.0249(9) Uani 1 1 d . . .
H5 H 0.4542 0.7913 0.7468 0.030 Uiso 1 1 calc R . .
C6 C 0.3881(3) 0.7584(2) 0.79340(12) 0.0233(9) Uani 1 1 d . . .
H6 H 0.4120 0.7828 0.8118 0.028 Uiso 1 1 calc R . .
C7 C 0.3213(3) 0.7098(2) 0.79734(12) 0.0237(9) Uani 1 1 d . . .
H7 H 0.2943 0.6967 0.8188 0.028 Uiso 1 1 calc R . .
C11 C 0.6085(3) 0.78170(18) 0.80748(11) 0.0194(8) Uani 1 1 d . . .
C12 C 0.6417(3) 0.79956(19) 0.77366(12) 0.0221(8) Uani 1 1 d . . .
H12 H 0.6458 0.7700 0.7555 0.026 Uiso 1 1 calc R . .
C13 C 0.6686(3) 0.8600(2) 0.76659(12) 0.0273(10) Uani 1 1 d . . .
H13 H 0.6914 0.8708 0.7440 0.033 Uiso 1 1 calc R . .
C14 C 0.6615(3) 0.9048(2) 0.79340(13) 0.0287(10) Uani 1 1 d . . .
H14 H 0.6820 0.9452 0.7893 0.034 Uiso 1 1 calc R . .
C15 C 0.6237(3) 0.8884(2) 0.82615(13) 0.0292(10) Uani 1 1 d . . .
H15 H 0.6155 0.9187 0.8437 0.035 Uiso 1 1 calc R . .
C16 C 0.5975(3) 0.8273(2) 0.83353(11) 0.0229(8) Uani 1 1 d . . .
H16 H 0.5727 0.8171 0.8559 0.027 Uiso 1 1 calc R . .
C21 C 0.5468(3) 0.69865(18) 0.86285(10) 0.0207(8) Uani 1 1 d . . .
C22 C 0.6149(3) 0.7141(2) 0.88861(11) 0.0266(9) Uani 1 1 d . . .
H22 H 0.6766 0.7202 0.8814 0.032 Uiso 1 1 calc R . .
C23 C 0.5915(4) 0.7203(2) 0.92441(12) 0.0327(11) Uani 1 1 d . . .
H23 H 0.6370 0.7312 0.9411 0.039 Uiso 1 1 calc R . .
C24 C 0.4995(4) 0.7101(2) 0.93535(12) 0.0334(10) Uani 1 1 d . . .
H24 H 0.4835 0.7146 0.9594 0.040 Uiso 1 1 calc R . .
C25 C 0.4325(3) 0.6936(2) 0.91083(12) 0.0298(10) Uani 1 1 d . . .
H25 H 0.3714 0.6863 0.9183 0.036 Uiso 1 1 calc R . .
C26 C 0.4563(3) 0.68756(18) 0.87449(11) 0.0224(8) Uani 1 1 d . . .
H26 H 0.4107 0.6760 0.8580 0.027 Uiso 1 1 calc R . .
C31 C 0.6935(3) 0.66169(19) 0.81664(10) 0.0196(8) Uani 1 1 d . . .
C32 C 0.7096(3) 0.6122(2) 0.84059(12) 0.0259(9) Uani 1 1 d . . .
H32 H 0.6628 0.6003 0.8565 0.031 Uiso 1 1 calc R . .
C33 C 0.7943(3) 0.5809(2) 0.84066(14) 0.0358(11) Uani 1 1 d . . .
H33 H 0.8039 0.5481 0.8565 0.043 Uiso 1 1 calc R . .
C34 C 0.8653(3) 0.5984(2) 0.81713(14) 0.0329(11) Uani 1 1 d . . .
H34 H 0.9221 0.5773 0.8172 0.039 Uiso 1 1 calc R . .
C35 C 0.8510(3) 0.6474(2) 0.79360(13) 0.0290(10) Uani 1 1 d . . .
H35 H 0.8983 0.6591 0.7778 0.035 Uiso 1 1 calc R . .
C36 C 0.7661(3) 0.67917(19) 0.79357(11) 0.0230(8) Uani 1 1 d . . .
H36 H 0.7575 0.7125 0.7780 0.028 Uiso 1 1 calc R . .
C41 C 0.6269(3) 0.6684(2) 0.70903(10) 0.0198(7) Uani 1 1 d . . .
C42 C 0.7224(3) 0.6570(2) 0.70512(12) 0.0273(9) Uani 1 1 d . . .
H42 H 0.7477 0.6195 0.7129 0.033 Uiso 1 1 calc R . .
C43 C 0.7800(3) 0.7020(3) 0.68948(13) 0.0357(11) Uani 1 1 d . . .
H43 H 0.8438 0.6945 0.6873 0.043 Uiso 1 1 calc R . .
C44 C 0.7431(3) 0.7575(2) 0.67728(12) 0.0333(11) Uani 1 1 d . . .
H44 H 0.7825 0.7878 0.6679 0.040 Uiso 1 1 calc R . .
C45 C 0.6480(3) 0.7679(2) 0.67903(12) 0.0297(10) Uani 1 1 d . . .
H45 H 0.6224 0.8042 0.6697 0.036 Uiso 1 1 calc R . .
C46 C 0.5912(3) 0.72344(19) 0.69488(11) 0.0237(9) Uani 1 1 d . . .
H46 H 0.5271 0.7306 0.6961 0.028 Uiso 1 1 calc R . .
C51 C 0.4732(3) 0.59475(18) 0.69154(10) 0.0201(8) Uani 1 1 d . . .
C52 C 0.3758(3) 0.58842(19) 0.69154(12) 0.0226(8) Uani 1 1 d . . .
H52 H 0.3420 0.5980 0.7121 0.027 Uiso 1 1 calc R . .
C53 C 0.3290(3) 0.5678(2) 0.66097(13) 0.0292(10) Uani 1 1 d . . .
H53 H 0.2640 0.5652 0.6609 0.035 Uiso 1 1 calc R . .
C54 C 0.3790(3) 0.5513(2) 0.63070(12) 0.0302(10) Uani 1 1 d . . .
H54 H 0.3476 0.5362 0.6106 0.036 Uiso 1 1 calc R . .
C55 C 0.4759(4) 0.5572(2) 0.62999(12) 0.0313(10) Uani 1 1 d . . .
H55 H 0.5095 0.5468 0.6095 0.038 Uiso 1 1 calc R . .
C56 C 0.5218(3) 0.5788(2) 0.66045(11) 0.0260(9) Uani 1 1 d . . .
H56 H 0.5866 0.5827 0.6601 0.031 Uiso 1 1 calc R . .
C61 C 0.5946(3) 0.54416(19) 0.74228(10) 0.0200(8) Uani 1 1 d . . .
C62 C 0.6809(3) 0.5375(2) 0.75893(12) 0.0250(9) Uani 1 1 d . . .
H62 H 0.7178 0.5723 0.7631 0.030 Uiso 1 1 calc R . .
C63 C 0.7128(3) 0.4788(2) 0.76956(13) 0.0308(10) Uani 1 1 d . . .
H63 H 0.7714 0.4749 0.7802 0.037 Uiso 1 1 calc R . .
C64 C 0.6579(3) 0.4265(2) 0.76435(13) 0.0307(10) Uani 1 1 d . . .
H64 H 0.6792 0.3876 0.7716 0.037 Uiso 1 1 calc R . .
C65 C 0.5718(3) 0.4325(2) 0.74836(13) 0.0302(10) Uani 1 1 d . . .
H65 H 0.5343 0.3976 0.7452 0.036 Uiso 1 1 calc R . .
C66 C 0.5402(3) 0.49058(18) 0.73687(11) 0.0227(8) Uani 1 1 d . . .
H66 H 0.4824 0.4938 0.7255 0.027 Uiso 1 1 calc R . .
Ru2 Ru 0.48684(2) 0.670554(15) 0.436709(8) 0.01737(7) Uani 1 1 d . . .
P1A P 0.60425(7) 0.69754(5) 0.47719(3) 0.01705(19) Uani 1 1 d . . .
P2A P 0.56972(7) 0.61058(5) 0.39533(3) 0.0174(2) Uani 1 1 d . . .
N1A N 0.5114(3) 0.55695(16) 0.48228(10) 0.0254(8) Uani 1 1 d . . .
H1AA H 0.4903 0.5242 0.4928 0.030 Uiso 1 1 calc R . .
H1AB H 0.5696 0.5666 0.4841 0.030 Uiso 1 1 calc R . .
C1A C 0.4550(3) 0.59199(19) 0.46354(10) 0.0207(8) Uani 1 1 d . . .
C2A C 0.3561(3) 0.5667(2) 0.46375(15) 0.0359(12) Uani 1 1 d . . .
H2AA H 0.3127 0.6004 0.4668 0.054 Uiso 1 1 calc R . .
H2AB H 0.3492 0.5377 0.4832 0.054 Uiso 1 1 calc R . .
H2AC H 0.3438 0.5460 0.4414 0.054 Uiso 1 1 calc R . .
C3A C 0.3425(3) 0.6934(2) 0.41522(13) 0.0309(10) Uani 1 1 d . . .
H3A H 0.2997 0.6631 0.4083 0.037 Uiso 1 1 calc R . .
C4A C 0.4109(3) 0.72223(19) 0.39280(12) 0.0240(9) Uani 1 1 d . . .
H4A H 0.4209 0.7132 0.3687 0.029 Uiso 1 1 calc R . .
C5A C 0.4608(3) 0.7665(2) 0.41307(12) 0.0285(9) Uani 1 1 d . . .
H5A H 0.5082 0.7924 0.4047 0.034 Uiso 1 1 calc R . .
C6A C 0.4248(3) 0.76408(19) 0.44886(13) 0.0272(9) Uani 1 1 d . . .
H6A H 0.4457 0.7878 0.4682 0.033 Uiso 1 1 calc R . .
C7A C 0.3519(3) 0.7194(2) 0.44992(13) 0.0280(10) Uani 1 1 d . . .
H7A H 0.3164 0.7090 0.4700 0.034 Uiso 1 1 calc R . .
C11A C 0.6389(3) 0.77988(19) 0.47125(11) 0.0196(8) Uani 1 1 d . . .
C12A C 0.6745(3) 0.7989(2) 0.43801(12) 0.0231(9) Uani 1 1 d . . .
H12A H 0.6827 0.7697 0.4199 0.028 Uiso 1 1 calc R . .
C13A C 0.6977(3) 0.8606(2) 0.43161(13) 0.0263(9) Uani 1 1 d . . .
H13A H 0.7223 0.8723 0.4095 0.032 Uiso 1 1 calc R . .
C14A C 0.6842(3) 0.9049(2) 0.45833(13) 0.0271(9) Uani 1 1 d . . .
H14A H 0.7001 0.9462 0.4542 0.033 Uiso 1 1 calc R . .
C15A C 0.6471(3) 0.8876(2) 0.49098(12) 0.0271(9) Uani 1 1 d . . .
H15A H 0.6370 0.9174 0.5086 0.033 Uiso 1 1 calc R . .
C16A C 0.6246(3) 0.8250(2) 0.49773(11) 0.0215(8) Uani 1 1 d . . .
H16A H 0.6001 0.8136 0.5199 0.026 Uiso 1 1 calc R . .
C21A C 0.5686(3) 0.69668(19) 0.52441(11) 0.0209(8) Uani 1 1 d . . .
C22A C 0.6357(3) 0.7069(2) 0.55168(11) 0.0246(9) Uani 1 1 d . . .
H22A H 0.6985 0.7114 0.5456 0.030 Uiso 1 1 calc R . .
C23A C 0.6088(3) 0.7102(2) 0.58721(12) 0.0277(9) Uani 1 1 d . . .
H23A H 0.6539 0.7161 0.6049 0.033 Uiso 1 1 calc R . .
C24A C 0.5155(4) 0.7050(2) 0.59696(12) 0.0310(10) Uani 1 1 d . . .
H24A H 0.4973 0.7088 0.6208 0.037 Uiso 1 1 calc R . .
C25A C 0.4499(3) 0.6939(2) 0.57022(12) 0.0294(9) Uani 1 1 d . . .
H25A H 0.3872 0.6891 0.5763 0.035 Uiso 1 1 calc R . .
C26A C 0.4765(3) 0.69003(19) 0.53458(11) 0.0227(8) Uani 1 1 d . . .
H26A H 0.4312 0.6828 0.5171 0.027 Uiso 1 1 calc R . .
C31A C 0.7179(3) 0.65755(19) 0.47987(11) 0.0218(8) Uani 1 1 d . . .
C32A C 0.7304(3) 0.6072(2) 0.50344(12) 0.0250(9) Uani 1 1 d . . .
H32A H 0.6819 0.5960 0.5188 0.030 Uiso 1 1 calc R . .
C33A C 0.8130(3) 0.5739(2) 0.50425(13) 0.0287(10) Uani 1 1 d . . .
H33A H 0.8198 0.5410 0.5203 0.034 Uiso 1 1 calc R . .
C34A C 0.8861(3) 0.5892(2) 0.48126(14) 0.0333(11) Uani 1 1 d . . .
H34A H 0.9415 0.5665 0.4817 0.040 Uiso 1 1 calc R . .
C35A C 0.8756(3) 0.6389(2) 0.45752(14) 0.0316(10) Uani 1 1 d . . .
H35A H 0.9242 0.6497 0.4422 0.038 Uiso 1 1 calc R . .
C36A C 0.7923(3) 0.6721(2) 0.45689(11) 0.0257(8) Uani 1 1 d . . .
H36A H 0.7857 0.7048 0.4408 0.031 Uiso 1 1 calc R . .
C41A C 0.6741(3) 0.6454(2) 0.37465(11) 0.0253(9) Uani 1 1 d . . .
C42A C 0.7584(4) 0.6127(3) 0.36931(14) 0.0414(13) Uani 1 1 d . . .
H42A H 0.7626 0.5708 0.3754 0.050 Uiso 1 1 calc R . .
C43A C 0.8349(4) 0.6435(4) 0.35496(15) 0.0570(19) Uani 1 1 d . . .
H43A H 0.8910 0.6223 0.3518 0.068 Uiso 1 1 calc R . .
C44A C 0.8291(4) 0.7042(3) 0.34554(15) 0.0505(16) Uani 1 1 d . . .
H44A H 0.8822 0.7246 0.3372 0.061 Uiso 1 1 calc R . .
C45A C 0.7449(4) 0.7367(3) 0.34808(14) 0.0494(15) Uani 1 1 d . . .
H45A H 0.7404 0.7776 0.3402 0.059 Uiso 1 1 calc R . .
C46A C 0.6671(4) 0.7061(2) 0.36281(12) 0.0336(11) Uani 1 1 d . . .
H46A H 0.6102 0.7269 0.3646 0.040 Uiso 1 1 calc R . .
C51A C 0.5049(3) 0.58773(19) 0.35440(11) 0.0214(8) Uani 1 1 d . . .
C52A C 0.4074(3) 0.5815(2) 0.35439(12) 0.0257(9) Uani 1 1 d . . .
H52A H 0.3736 0.5916 0.3749 0.031 Uiso 1 1 calc R . .
C53A C 0.3604(3) 0.5605(2) 0.32406(14) 0.0329(11) Uani 1 1 d . . .
H53A H 0.2954 0.5581 0.3243 0.040 Uiso 1 1 calc R . .
C54A C 0.4088(3) 0.5431(2) 0.29372(13) 0.0324(10) Uani 1 1 d . . .
H54A H 0.3772 0.5283 0.2736 0.039 Uiso 1 1 calc R . .
C55A C 0.5052(4) 0.5481(2) 0.29366(12) 0.0349(11) Uani 1 1 d . . .
H55A H 0.5385 0.5363 0.2733 0.042 Uiso 1 1 calc R . .
C56A C 0.5534(3) 0.5701(2) 0.32328(12) 0.0290(10) Uani 1 1 d . . .
H56A H 0.6183 0.5733 0.3225 0.035 Uiso 1 1 calc R . .
C61A C 0.6071(3) 0.5334(2) 0.41072(11) 0.0222(8) Uani 1 1 d . . .
C62A C 0.6890(3) 0.5229(2) 0.42990(12) 0.0288(10) Uani 1 1 d . . .
H62A H 0.7310 0.5555 0.4334 0.035 Uiso 1 1 calc R . .
C63A C 0.7093(4) 0.4645(2) 0.44401(14) 0.0377(12) Uani 1 1 d . . .
H63A H 0.7652 0.4580 0.4562 0.045 Uiso 1 1 calc R . .
C64A C 0.6465(4) 0.4160(2) 0.43985(16) 0.0472(14) Uani 1 1 d . . .
H64A H 0.6597 0.3771 0.4495 0.057 Uiso 1 1 calc R . .
C65A C 0.5631(4) 0.4258(2) 0.42109(15) 0.0415(13) Uani 1 1 d . . .
H65A H 0.5203 0.3936 0.4185 0.050 Uiso 1 1 calc R . .
C66A C 0.5443(3) 0.48373(19) 0.40633(12) 0.0269(9) Uani 1 1 d . . .
H66A H 0.4894 0.4897 0.3934 0.032 Uiso 1 1 calc R . .
Ru3 Ru 1.03934(2) 0.334440(16) 0.611477(8) 0.02113(7) Uani 1 1 d . . .
P1B P 0.91826(7) 0.30713(5) 0.64997(3) 0.0195(2) Uani 1 1 d . . .
P2B P 0.95700(8) 0.38442(5) 0.56586(3) 0.0205(2) Uani 1 1 d . . .
N1B N 0.9960(3) 0.45279(17) 0.65039(9) 0.0263(8) Uani 1 1 d . . .
H1BA H 1.0124 0.4875 0.6600 0.032 Uiso 1 1 calc R . .
H1BB H 0.9382 0.4417 0.6505 0.032 Uiso 1 1 calc R . .
C1B C 1.0594(3) 0.41670(19) 0.63561(11) 0.0232(8) Uani 1 1 d . . .
C2B C 1.1553(3) 0.4453(3) 0.63854(18) 0.0457(14) Uani 1 1 d . . .
H2BA H 1.2004 0.4134 0.6437 0.068 Uiso 1 1 calc R . .
H2BB H 1.1556 0.4755 0.6575 0.068 Uiso 1 1 calc R . .
H2BC H 1.1711 0.4652 0.6163 0.068 Uiso 1 1 calc R . .
C3B C 1.1902(3) 0.3155(2) 0.59588(15) 0.0381(13) Uani 1 1 d . . .
H3B H 1.2322 0.3468 0.5897 0.046 Uiso 1 1 calc R . .
C4B C 1.1300(4) 0.2829(2) 0.57184(14) 0.0386(13) Uani 1 1 d . . .
H4B H 1.1253 0.2897 0.5472 0.046 Uiso 1 1 calc R . .
C5B C 1.0781(4) 0.2383(2) 0.59188(15) 0.0359(12) Uani 1 1 d . . .
H5B H 1.0344 0.2104 0.5828 0.043 Uiso 1 1 calc R . .
C6B C 1.1057(3) 0.2443(2) 0.62834(15) 0.0351(12) Uani 1 1 d . . .
H6B H 1.0824 0.2212 0.6475 0.042 Uiso 1 1 calc R . .
C7B C 1.1748(3) 0.2915(2) 0.63069(16) 0.0383(12) Uani 1 1 d . . .
H7B H 1.2047 0.3045 0.6516 0.046 Uiso 1 1 calc R . .
C11B C 0.8871(3) 0.22414(19) 0.64439(12) 0.0235(9) Uani 1 1 d . . .
C12B C 0.8522(3) 0.2041(2) 0.61140(13) 0.0283(10) Uani 1 1 d . . .
H12B H 0.8455 0.2325 0.5928 0.034 Uiso 1 1 calc R . .
C13B C 0.8272(3) 0.1424(2) 0.60586(14) 0.0319(11) Uani 1 1 d . . .
H13B H 0.8020 0.1300 0.5840 0.038 Uiso 1 1 calc R . .
C14B C 0.8402(3) 0.0992(2) 0.63309(15) 0.0341(11) Uani 1 1 d . . .
H14B H 0.8233 0.0579 0.6296 0.041 Uiso 1 1 calc R . .
C15B C 0.8781(3) 0.1178(2) 0.66537(14) 0.0317(11) Uani 1 1 d . . .
H15B H 0.8886 0.0885 0.6833 0.038 Uiso 1 1 calc R . .
C16B C 0.9009(3) 0.17978(19) 0.67130(12) 0.0246(9) Uani 1 1 d . . .
H16B H 0.9255 0.1918 0.6933 0.030 Uiso 1 1 calc R . .
C21B C 0.9482(3) 0.31010(19) 0.69789(11) 0.0238(8) Uani 1 1 d . . .
C22B C 0.8800(3) 0.2978(2) 0.72394(12) 0.0280(9) Uani 1 1 d . . .
H22B H 0.8176 0.2937 0.7172 0.034 Uiso 1 1 calc R . .
C23B C 0.9049(4) 0.2916(2) 0.76002(13) 0.0344(11) Uani 1 1 d . . .
H23B H 0.8596 0.2823 0.7771 0.041 Uiso 1 1 calc R . .
C24B C 0.9966(4) 0.2991(2) 0.77015(12) 0.0332(10) Uani 1 1 d . . .
H24B H 1.0131 0.2955 0.7942 0.040 Uiso 1 1 calc R . .
C25B C 1.0647(3) 0.3122(2) 0.74483(13) 0.0344(11) Uani 1 1 d . . .
H25B H 1.1266 0.3176 0.7519 0.041 Uiso 1 1 calc R . .
C26B C 1.0402(3) 0.3172(2) 0.70886(11) 0.0269(9) Uani 1 1 d . . .
H26B H 1.0863 0.3255 0.6919 0.032 Uiso 1 1 calc R . .
C31B C 0.8022(3) 0.34556(18) 0.65050(11) 0.0199(8) Uani 1 1 d . . .
C32B C 0.7875(3) 0.3973(2) 0.67266(11) 0.0246(9) Uani 1 1 d . . .
H32B H 0.8345 0.4099 0.6883 0.030 Uiso 1 1 calc R . .
C33B C 0.7037(3) 0.4301(2) 0.67159(13) 0.0301(10) Uani 1 1 d . . .
H33B H 0.6953 0.4644 0.6865 0.036 Uiso 1 1 calc R . .
C34B C 0.6328(3) 0.4122(2) 0.64871(14) 0.0323(11) Uani 1 1 d . . .
H34B H 0.5770 0.4345 0.6479 0.039 Uiso 1 1 calc R . .
C35B C 0.6458(3) 0.3602(2) 0.62668(13) 0.0281(10) Uani 1 1 d . . .
H35B H 0.5982 0.3475 0.6113 0.034 Uiso 1 1 calc R . .
C36B C 0.7297(3) 0.3274(2) 0.62770(11) 0.0231(8) Uani 1 1 d . . .
H36B H 0.7376 0.2929 0.6130 0.028 Uiso 1 1 calc R . .
C41B C 0.8665(3) 0.3367(2) 0.54389(11) 0.0308(10) Uani 1 1 d . . .
C42B C 0.7738(4) 0.3509(3) 0.53991(14) 0.0477(15) Uani 1 1 d . . .
H42B H 0.7515 0.3898 0.5467 0.057 Uiso 1 1 calc R . .
C43B C 0.7110(5) 0.3051(4) 0.52516(16) 0.0607(19) Uani 1 1 d . . .
H43B H 0.6474 0.3133 0.5227 0.073 Uiso 1 1 calc R . .
C44B C 0.7480(6) 0.2492(3) 0.51493(14) 0.0595(19) Uani 1 1 d . . .
H44B H 0.7073 0.2190 0.5062 0.071 Uiso 1 1 calc R . .
C45B C 0.8394(6) 0.2352(3) 0.51671(14) 0.0551(18) Uani 1 1 d . . .
H45B H 0.8619 0.1973 0.5083 0.066 Uiso 1 1 calc R . .
C46B C 0.8986(5) 0.2789(3) 0.53136(13) 0.0450(14) Uani 1 1 d . . .
H46B H 0.9621 0.2698 0.5330 0.054 Uiso 1 1 calc R . .
C51B C 1.0257(3) 0.40601(19) 0.52569(11) 0.0249(9) Uani 1 1 d . . .
C52B C 1.1231(3) 0.4146(2) 0.52711(12) 0.0278(9) Uani 1 1 d . . .
H52B H 1.1553 0.4075 0.5484 0.033 Uiso 1 1 calc R . .
C53B C 1.1715(4) 0.4338(2) 0.49667(14) 0.0368(12) Uani 1 1 d . . .
H53B H 1.2362 0.4380 0.4976 0.044 Uiso 1 1 calc R . .
C54B C 1.1252(4) 0.4466(2) 0.46531(13) 0.0372(12) Uani 1 1 d . . .
H54B H 1.1583 0.4600 0.4452 0.045 Uiso 1 1 calc R . .
C55B C 1.0289(4) 0.4396(2) 0.46376(12) 0.0371(12) Uani 1 1 d . . .
H55B H 0.9970 0.4488 0.4427 0.045 Uiso 1 1 calc R . .
C56B C 0.9800(4) 0.4188(2) 0.49367(12) 0.0307(10) Uani 1 1 d . . .
H56B H 0.9155 0.4134 0.4922 0.037 Uiso 1 1 calc R . .
C61B C 0.9072(3) 0.46080(19) 0.57632(11) 0.0219(8) Uani 1 1 d . . .
C62B C 0.8212(3) 0.4705(2) 0.59280(12) 0.0285(10) Uani 1 1 d . . .
H62B H 0.7812 0.4371 0.5967 0.034 Uiso 1 1 calc R . .
C63B C 0.7944(4) 0.5298(2) 0.60348(14) 0.0377(12) Uani 1 1 d . . .
H63B H 0.7358 0.5357 0.6138 0.045 Uiso 1 1 calc R . .
C64B C 0.8536(4) 0.5803(2) 0.59901(14) 0.0387(12) Uani 1 1 d . . .
H64B H 0.8354 0.6198 0.6066 0.046 Uiso 1 1 calc R . .
C65B C 0.9405(4) 0.5712(2) 0.58301(13) 0.0332(10) Uani 1 1 d . . .
H65B H 0.9808 0.6048 0.5800 0.040 Uiso 1 1 calc R . .
C66B C 0.9678(3) 0.51249(19) 0.57145(12) 0.0269(9) Uani 1 1 d . . .
H66B H 1.0258 0.5070 0.5605 0.032 Uiso 1 1 calc R . .
P3 P 0.09404(9) 0.57773(6) 0.38500(3) 0.0268(2) Uani 1 1 d . . .
F1 F 0.0631(2) 0.57363(13) 0.34367(7) 0.0413(7) Uani 1 1 d . . .
F2 F 0.0472(2) 0.64405(13) 0.38745(8) 0.0389(7) Uani 1 1 d . . .
F3 F 0.1265(3) 0.58226(18) 0.42571(8) 0.0741(13) Uani 1 1 d . . .
F4 F 0.1434(3) 0.51088(15) 0.38185(8) 0.0519(9) Uani 1 1 d . . .
F5 F 0.1894(2) 0.60993(17) 0.37228(10) 0.0547(9) Uani 1 1 d . . .
F6 F -0.0003(3) 0.54513(17) 0.39649(11) 0.0686(11) Uani 1 1 d . . .
P4 P 0.43725(10) 0.42048(6) 0.54773(3) 0.0353(3) Uani 1 1 d . . .
F1A F 0.4337(3) 0.42758(15) 0.50500(8) 0.0499(8) Uani 1 1 d . . .
F2A F 0.4970(3) 0.35998(19) 0.54404(12) 0.0834(13) Uani 1 1 d . . .
F3A F 0.4405(4) 0.4142(2) 0.59006(9) 0.0785(13) Uani 1 1 d . . .
F4A F 0.3755(4) 0.4808(2) 0.55070(11) 0.1000(18) Uani 1 1 d . . .
F5A F 0.3471(3) 0.3788(2) 0.54523(11) 0.0765(13) Uani 1 1 d . . .
F6A F 0.5278(4) 0.4616(2) 0.54917(14) 0.1052(19) Uani 1 1 d . . .
P5B P 0.0640(2) 0.61118(15) 0.70138(8) 0.0401(7) Uiso 0.50 1 d PD A 2
F1BB F 0.0627(6) 0.5802(4) 0.66970(13) 0.048(2) Uiso 0.50 1 d PD B 1
F2BA F -0.0081(5) 0.6498(3) 0.7049(2) 0.0606(19) Uiso 0.50 1 d PD B 1
F2BB F 0.0125(6) 0.6702(3) 0.6856(2) 0.080(2) Uiso 0.50 1 d PD A 2
F3BA F 0.0484(6) 0.6359(4) 0.74095(15) 0.070(2) Uiso 0.50 1 d PD A 2
F3BB F 0.0623(5) 0.6085(3) 0.75301(12) 0.0519(17) Uiso 0.50 1 d PD B 1
F4BA F 0.1484(5) 0.5494(3) 0.7184(2) 0.058(2) Uiso 0.50 1 d PD B 1
F4BB F 0.1053(8) 0.5463(3) 0.7142(3) 0.098(4) Uiso 0.50 1 d PD A 2
F5BB F 0.1553(4) 0.6367(4) 0.7057(2) 0.054(2) Uiso 0.50 1 d PD B 1
F6BA F -0.0331(5) 0.5753(5) 0.7027(3) 0.106(3) Uiso 0.50 1 d PD A 2
F6BB F -0.0121(4) 0.5440(3) 0.7166(2) 0.0564(18) Uiso 0.50 1 d PD B 1
P5A P 0.06477(17) 0.59551(13) 0.71136(7) 0.0282(6) Uiso 0.50 1 d PD B 1
F5BA F 0.1529(4) 0.6544(3) 0.7000(2) 0.045(2) Uiso 0.50 1 d PD A 2
F1BA F 0.0851(6) 0.5870(4) 0.66203(14) 0.049(2) Uiso 0.50 1 d PD A 2


_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 2.3264(11) . ?
Ru1 P2 2.3282(10) . ?
Ru1 C1 2.014(4) . ?
Ru1 C3 2.273(4) . ?
Ru1 C4 2.267(4) . ?
Ru1 C5 2.262(4) . ?
Ru1 C6 2.249(4) . ?
Ru1 C7 2.251(4) . ?
P1 C11 1.858(4) . ?
P1 C21 1.837(4) . ?
P1 C31 1.849(4) . ?
P2 C41 1.839(4) . ?
P2 C51 1.844(4) . ?
P2 C61 1.833(4) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.309(5) . ?
C1 C2 1.506(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.434(6) . ?
C3 C7 1.417(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.423(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.414(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.423(6) . ?
C7 H7 0.9300 . ?
C11 C12 1.400(6) . ?
C11 C16 1.389(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(6) . ?
C16 H16 0.9300 . ?
C21 C22 1.406(6) . ?
C21 C26 1.385(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.402(6) . ?
C26 H26 0.9300 . ?
C31 C32 1.409(6) . ?
C31 C36 1.399(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(6) . ?
C36 H36 0.9300 . ?
C41 C42 1.394(5) . ?
C41 C46 1.392(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.397(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.378(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(6) . ?
C46 H46 0.9300 . ?
C51 C52 1.398(6) . ?
C51 C56 1.393(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.393(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.381(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.391(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.390(6) . ?
C56 H56 0.9300 . ?
C61 C62 1.388(6) . ?
C61 C66 1.404(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.398(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.386(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.372(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.395(6) . ?
C66 H66 0.9300 . ?
Ru2 P1A 2.3288(11) . ?
Ru2 P2A 2.3324(11) . ?
Ru2 C1A 2.015(4) . ?
Ru2 C3A 2.266(4) . ?
Ru2 C4A 2.255(4) . ?
Ru2 C5A 2.274(4) . ?
Ru2 C6A 2.244(4) . ?
Ru2 C7A 2.250(4) . ?
P1A C11A 1.852(4) . ?
P1A C21A 1.831(4) . ?
P1A C31A 1.839(4) . ?
P2A C41A 1.839(4) . ?
P2A C51A 1.851(4) . ?
P2A C61A 1.835(4) . ?
N1A H1AA 0.8600 . ?
N1A H1AB 0.8600 . ?
N1A C1A 1.305(5) . ?
C1A C2A 1.514(6) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.427(7) . ?
C3A C7A 1.415(6) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.409(6) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.430(7) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.417(6) . ?
C7A H7A 0.9300 . ?
C11A C12A 1.400(6) . ?
C11A C16A 1.399(6) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.388(6) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.391(6) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.378(6) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.406(6) . ?
C16A H16A 0.9300 . ?
C21A C22A 1.414(6) . ?
C21A C26A 1.377(6) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.380(6) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.386(7) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.388(7) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.384(6) . ?
C26A H26A 0.9300 . ?
C31A C32A 1.406(6) . ?
C31A C36A 1.400(6) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.381(6) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.390(7) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.395(7) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.388(6) . ?
C36A H36A 0.9300 . ?
C41A C42A 1.409(7) . ?
C41A C46A 1.380(7) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.386(7) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.353(9) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.394(9) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.404(7) . ?
C46A H46A 0.9300 . ?
C51A C52A 1.399(6) . ?
C51A C56A 1.402(6) . ?
C52A H52A 0.9300 . ?
C52A C53A 1.390(6) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.377(7) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.382(7) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.384(6) . ?
C56A H56A 0.9300 . ?
C61A C62A 1.389(6) . ?
C61A C66A 1.406(6) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.393(7) . ?
C63A H63A 0.9300 . ?
C63A C64A 1.384(7) . ?
C64A H64A 0.9300 . ?
C64A C65A 1.397(7) . ?
C65A H65A 0.9300 . ?
C65A C66A 1.387(6) . ?
C66A H66A 0.9300 . ?
Ru3 P1B 2.3221(11) . ?
Ru3 P2B 2.3292(11) . ?
Ru3 C1B 2.005(4) . ?
Ru3 C3B 2.270(4) . ?
Ru3 C4B 2.254(4) . ?
Ru3 C5B 2.262(4) . ?
Ru3 C6B 2.247(4) . ?
Ru3 C7B 2.260(5) . ?
P1B C11B 1.851(4) . ?
P1B C21B 1.836(4) . ?
P1B C31B 1.853(4) . ?
P2B C41B 1.843(4) . ?
P2B C51B 1.848(4) . ?
P2B C61B 1.832(4) . ?
N1B H1BA 0.8600 . ?
N1B H1BB 0.8600 . ?
N1B C1B 1.313(5) . ?
C1B C2B 1.507(6) . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C2B H2BC 0.9600 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.426(8) . ?
C3B C7B 1.413(7) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.424(7) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.420(8) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.418(7) . ?
C7B H7B 0.9300 . ?
C11B C12B 1.395(6) . ?
C11B C16B 1.398(6) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.390(6) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.387(7) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.377(7) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.390(6) . ?
C16B H16B 0.9300 . ?
C21B C22B 1.401(6) . ?
C21B C26B 1.385(6) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.397(6) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.373(7) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.384(7) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.389(6) . ?
C26B H26B 0.9300 . ?
C31B C32B 1.402(6) . ?
C31B C36B 1.395(6) . ?
C32B H32B 0.9300 . ?
C32B C33B 1.391(6) . ?
C33B H33B 0.9300 . ?
C33B C34B 1.378(7) . ?
C34B H34B 0.9300 . ?
C34B C35B 1.400(7) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.392(6) . ?
C36B H36B 0.9300 . ?
C41B C42B 1.366(7) . ?
C41B C46B 1.405(8) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.441(8) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.368(10) . ?
C44B H44B 0.9300 . ?
C44B C45B 1.341(10) . ?
C45B H45B 0.9300 . ?
C45B C46B 1.377(8) . ?
C46B H46B 0.9300 . ?
C51B C52B 1.405(6) . ?
C51B C56B 1.387(6) . ?
C52B H52B 0.9300 . ?
C52B C53B 1.390(6) . ?
C53B H53B 0.9300 . ?
C53B C54B 1.370(7) . ?
C54B H54B 0.9300 . ?
C54B C55B 1.386(8) . ?
C55B H55B 0.9300 . ?
C55B C56B 1.389(6) . ?
C56B H56B 0.9300 . ?
C61B C62B 1.389(6) . ?
C61B C66B 1.421(6) . ?
C62B H62B 0.9300 . ?
C62B C63B 1.389(7) . ?
C63B H63B 0.9300 . ?
C63B C64B 1.386(7) . ?
C64B H64B 0.9300 . ?
C64B C65B 1.391(7) . ?
C65B H65B 0.9300 . ?
C65B C66B 1.390(6) . ?
C66B H66B 0.9300 . ?
P3 F1 1.604(3) . ?
P3 F2 1.578(3) . ?
P3 F3 1.588(3) . ?
P3 F4 1.606(3) . ?
P3 F5 1.600(3) . ?
P3 F6 1.578(4) . ?
P4 F1A 1.600(3) . ?
P4 F2A 1.562(4) . ?
P4 F3A 1.583(4) . ?
P4 F4A 1.573(4) . ?
P4 F5A 1.572(4) . ?
P4 F6A 1.568(4) . ?
P5B F2BB 1.581(4) . ?
P5B F3BA 1.582(4) . ?
P5B F4BB 1.589(4) . ?
P5B F6BA 1.588(4) . ?
P5B F5BA 1.575(4) . ?
P5B F1BA 1.584(4) . ?
F1BB P5A 1.586(4) . ?
F2BA P5A 1.582(4) . ?
F3BB P5A 1.577(4) . ?
F4BA P5A 1.575(4) . ?
F5BB P5A 1.580(4) . ?
F6BB P5A 1.571(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 100.78(4) . . ?
C1 Ru1 P1 94.34(12) . . ?
C1 Ru1 P2 88.39(11) . . ?
C1 Ru1 C3 97.03(16) . . ?
C1 Ru1 C4 128.67(16) . . ?
C1 Ru1 C5 156.29(16) . . ?
C1 Ru1 C6 126.62(16) . . ?
C1 Ru1 C7 95.87(16) . . ?
C3 Ru1 P1 144.16(11) . . ?
C3 Ru1 P2 113.38(11) . . ?
C4 Ru1 P1 135.29(12) . . ?
C4 Ru1 P2 92.95(12) . . ?
C4 Ru1 C3 36.83(16) . . ?
C5 Ru1 P1 98.93(11) . . ?
C5 Ru1 P2 108.12(12) . . ?
C5 Ru1 C3 61.16(15) . . ?
C5 Ru1 C4 36.61(15) . . ?
C6 Ru1 P1 84.96(11) . . ?
C6 Ru1 P2 144.29(12) . . ?
C6 Ru1 C3 61.10(15) . . ?
C6 Ru1 C4 61.12(15) . . ?
C6 Ru1 C5 36.54(16) . . ?
C6 Ru1 C7 36.88(15) . . ?
C7 Ru1 P1 108.57(12) . . ?
C7 Ru1 P2 149.88(12) . . ?
C7 Ru1 C3 36.52(15) . . ?
C7 Ru1 C4 61.33(16) . . ?
C7 Ru1 C5 61.31(16) . . ?
C11 P1 Ru1 111.12(13) . . ?
C21 P1 Ru1 114.61(14) . . ?
C21 P1 C11 101.78(18) . . ?
C21 P1 C31 100.11(19) . . ?
C31 P1 Ru1 124.65(13) . . ?
C31 P1 C11 101.55(18) . . ?
C41 P2 Ru1 114.60(13) . . ?
C41 P2 C51 98.19(17) . . ?
C51 P2 Ru1 116.76(14) . . ?
C61 P2 Ru1 117.56(13) . . ?
C61 P2 C41 108.53(19) . . ?
C61 P2 C51 98.49(18) . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
N1 C1 Ru1 127.6(3) . . ?
N1 C1 C2 111.9(4) . . ?
C2 C1 Ru1 120.5(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Ru1 C3 H3 123.3 . . ?
C4 C3 Ru1 71.4(2) . . ?
C4 C3 H3 126.1 . . ?
C7 C3 Ru1 70.9(2) . . ?
C7 C3 H3 126.1 . . ?
C7 C3 C4 107.8(4) . . ?
Ru1 C4 H4 122.3 . . ?
C3 C4 Ru1 71.8(2) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 Ru1 71.5(2) . . ?
C5 C4 C3 107.7(4) . . ?
C5 C4 H4 126.1 . . ?
Ru1 C5 H5 122.6 . . ?
C4 C5 Ru1 71.9(2) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 Ru1 71.2(2) . . ?
C6 C5 C4 108.1(4) . . ?
C6 C5 H5 126.0 . . ?
Ru1 C6 H6 122.0 . . ?
C5 C6 Ru1 72.3(2) . . ?
C5 C6 H6 125.8 . . ?
C5 C6 C7 108.4(4) . . ?
C7 C6 Ru1 71.6(2) . . ?
C7 C6 H6 125.8 . . ?
Ru1 C7 H7 121.7 . . ?
C3 C7 Ru1 72.6(2) . . ?
C3 C7 C6 108.0(4) . . ?
C3 C7 H7 126.0 . . ?
C6 C7 Ru1 71.5(2) . . ?
C6 C7 H7 126.0 . . ?
C12 C11 P1 118.7(3) . . ?
C16 C11 P1 123.1(3) . . ?
C16 C11 C12 118.2(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(4) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 119.9(4) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C22 C21 P1 120.1(3) . . ?
C26 C21 P1 121.5(3) . . ?
C26 C21 C22 118.2(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(4) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.8(4) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C32 C31 P1 119.8(3) . . ?
C36 C31 P1 122.1(3) . . ?
C36 C31 C32 118.1(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(4) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C42 C41 P2 127.5(3) . . ?
C46 C41 P2 114.6(3) . . ?
C46 C41 C42 117.9(4) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 119.1(5) . . ?
C46 C45 H45 120.5 . . ?
C41 C46 H46 118.9 . . ?
C45 C46 C41 122.2(4) . . ?
C45 C46 H46 118.9 . . ?
C52 C51 P2 122.8(3) . . ?
C56 C51 P2 119.0(3) . . ?
C56 C51 C52 118.1(4) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(4) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.5(4) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.5 . . ?
C56 C55 C54 118.9(4) . . ?
C56 C55 H55 120.5 . . ?
C51 C56 H56 119.1 . . ?
C55 C56 C51 121.8(4) . . ?
C55 C56 H56 119.1 . . ?
C62 C61 P2 124.6(3) . . ?
C62 C61 C66 118.1(4) . . ?
C66 C61 P2 116.9(3) . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.7(4) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.5(4) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.4(4) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.5(4) . . ?
C66 C65 H65 119.7 . . ?
C61 C66 H66 119.6 . . ?
C65 C66 C61 120.7(4) . . ?
C65 C66 H66 119.6 . . ?
P1A Ru2 P2A 101.53(4) . . ?
C1A Ru2 P1A 92.89(12) . . ?
C1A Ru2 P2A 88.78(11) . . ?
C1A Ru2 C3A 98.71(18) . . ?
C1A Ru2 C4A 131.62(16) . . ?
C1A Ru2 C5A 156.35(17) . . ?
C1A Ru2 C6A 124.22(17) . . ?
C1A Ru2 C7A 95.16(17) . . ?
C3A Ru2 P1A 146.12(13) . . ?
C3A Ru2 P2A 110.39(13) . . ?
C3A Ru2 C5A 61.18(17) . . ?
C4A Ru2 P1A 133.88(11) . . ?
C4A Ru2 P2A 92.15(12) . . ?
C4A Ru2 C3A 36.80(17) . . ?
C4A Ru2 C5A 36.25(15) . . ?
C5A Ru2 P1A 98.17(12) . . ?
C5A Ru2 P2A 109.20(12) . . ?
C6A Ru2 P1A 86.01(11) . . ?
C6A Ru2 P2A 146.03(13) . . ?
C6A Ru2 C3A 61.17(16) . . ?
C6A Ru2 C4A 60.97(16) . . ?
C6A Ru2 C5A 36.89(17) . . ?
C6A Ru2 C7A 36.76(16) . . ?
C7A Ru2 P1A 111.04(12) . . ?
C7A Ru2 P2A 146.90(12) . . ?
C7A Ru2 C3A 36.52(16) . . ?
C7A Ru2 C4A 61.07(17) . . ?
C7A Ru2 C5A 61.36(17) . . ?
C11A P1A Ru2 110.70(13) . . ?
C21A P1A Ru2 114.79(13) . . ?
C21A P1A C11A 101.46(18) . . ?
C21A P1A C31A 100.84(19) . . ?
C31A P1A Ru2 123.66(13) . . ?
C31A P1A C11A 102.57(19) . . ?
C41A P2A Ru2 117.61(16) . . ?
C41A P2A C51A 99.74(19) . . ?
C51A P2A Ru2 115.91(14) . . ?
C61A P2A Ru2 116.20(13) . . ?
C61A P2A C41A 105.3(2) . . ?
C61A P2A C51A 99.39(19) . . ?
H1AA N1A H1AB 120.0 . . ?
C1A N1A H1AA 120.0 . . ?
C1A N1A H1AB 120.0 . . ?
N1A C1A Ru2 127.6(3) . . ?
N1A C1A C2A 111.5(4) . . ?
C2A C1A Ru2 120.9(3) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Ru2 C3A H3A 123.0 . . ?
C4A C3A Ru2 71.2(2) . . ?
C4A C3A H3A 126.4 . . ?
C7A C3A Ru2 71.1(2) . . ?
C7A C3A H3A 126.4 . . ?
C7A C3A C4A 107.3(4) . . ?
Ru2 C4A H4A 121.6 . . ?
C3A C4A Ru2 72.0(2) . . ?
C3A C4A H4A 125.5 . . ?
C5A C4A Ru2 72.6(2) . . ?
C5A C4A C3A 109.1(4) . . ?
C5A C4A H4A 125.5 . . ?
Ru2 C5A H5A 123.6 . . ?
C4A C5A Ru2 71.1(2) . . ?
C4A C5A H5A 126.5 . . ?
C4A C5A C6A 107.0(4) . . ?
C6A C5A Ru2 70.4(2) . . ?
C6A C5A H5A 126.5 . . ?
Ru2 C6A H6A 121.3 . . ?
C5A C6A Ru2 72.7(2) . . ?
C5A C6A H6A 125.8 . . ?
C7A C6A Ru2 71.8(2) . . ?
C7A C6A C5A 108.4(4) . . ?
C7A C6A H6A 125.8 . . ?
Ru2 C7A H7A 122.1 . . ?
C3A C7A Ru2 72.4(2) . . ?
C3A C7A C6A 108.2(4) . . ?
C3A C7A H7A 125.9 . . ?
C6A C7A Ru2 71.4(2) . . ?
C6A C7A H7A 125.9 . . ?
C12A C11A P1A 118.9(3) . . ?
C16A C11A P1A 122.7(3) . . ?
C16A C11A C12A 118.3(4) . . ?
C11A C12A H12A 119.4 . . ?
C13A C12A C11A 121.2(4) . . ?
C13A C12A H12A 119.4 . . ?
C12A C13A H13A 120.1 . . ?
C12A C13A C14A 119.9(4) . . ?
C14A C13A H13A 120.1 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 119.9(4) . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 119.8 . . ?
C14A C15A C16A 120.3(4) . . ?
C16A C15A H15A 119.8 . . ?
C11A C16A C15A 120.3(4) . . ?
C11A C16A H16A 119.9 . . ?
C15A C16A H16A 119.9 . . ?
C22A C21A P1A 120.0(3) . . ?
C26A C21A P1A 122.0(3) . . ?
C26A C21A C22A 117.8(4) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A C21A 120.5(4) . . ?
C23A C22A H22A 119.7 . . ?
C22A C23A H23A 119.5 . . ?
C22A C23A C24A 121.0(4) . . ?
C24A C23A H23A 119.5 . . ?
C23A C24A H24A 120.8 . . ?
C23A C24A C25A 118.4(4) . . ?
C25A C24A H24A 120.8 . . ?
C24A C25A H25A 119.6 . . ?
C26A C25A C24A 120.9(4) . . ?
C26A C25A H25A 119.6 . . ?
C21A C26A C25A 121.4(4) . . ?
C21A C26A H26A 119.3 . . ?
C25A C26A H26A 119.3 . . ?
C32A C31A P1A 120.4(3) . . ?
C36A C31A P1A 122.2(3) . . ?
C36A C31A C32A 117.2(4) . . ?
C31A C32A H32A 119.3 . . ?
C33A C32A C31A 121.5(4) . . ?
C33A C32A H32A 119.3 . . ?
C32A C33A H33A 119.8 . . ?
C32A C33A C34A 120.4(4) . . ?
C34A C33A H33A 119.8 . . ?
C33A C34A H34A 120.3 . . ?
C33A C34A C35A 119.4(4) . . ?
C35A C34A H34A 120.3 . . ?
C34A C35A H35A 120.1 . . ?
C36A C35A C34A 119.8(4) . . ?
C36A C35A H35A 120.1 . . ?
C31A C36A H36A 119.1 . . ?
C35A C36A C31A 121.7(4) . . ?
C35A C36A H36A 119.1 . . ?
C42A C41A P2A 123.3(4) . . ?
C46A C41A P2A 117.4(4) . . ?
C46A C41A C42A 119.3(4) . . ?
C41A C42A H42A 120.4 . . ?
C43A C42A C41A 119.3(6) . . ?
C43A C42A H42A 120.4 . . ?
C42A C43A H43A 119.6 . . ?
C44A C43A C42A 120.8(6) . . ?
C44A C43A H43A 119.6 . . ?
C43A C44A H44A 119.4 . . ?
C43A C44A C45A 121.2(5) . . ?
C45A C44A H44A 119.4 . . ?
C44A C45A H45A 120.8 . . ?
C44A C45A C46A 118.4(6) . . ?
C46A C45A H45A 120.8 . . ?
C41A C46A C45A 120.6(5) . . ?
C41A C46A H46A 119.7 . . ?
C45A C46A H46A 119.7 . . ?
C52A C51A P2A 121.6(3) . . ?
C52A C51A C56A 117.8(4) . . ?
C56A C51A P2A 120.3(3) . . ?
C51A C52A H52A 119.6 . . ?
C53A C52A C51A 120.8(4) . . ?
C53A C52A H52A 119.6 . . ?
C52A C53A H53A 119.6 . . ?
C54A C53A C52A 120.8(4) . . ?
C54A C53A H53A 119.6 . . ?
C53A C54A H54A 120.6 . . ?
C53A C54A C55A 118.8(4) . . ?
C55A C54A H54A 120.6 . . ?
C54A C55A H55A 119.3 . . ?
C54A C55A C56A 121.4(5) . . ?
C56A C55A H55A 119.3 . . ?
C51A C56A H56A 119.8 . . ?
C55A C56A C51A 120.4(4) . . ?
C55A C56A H56A 119.8 . . ?
C62A C61A P2A 123.6(4) . . ?
C62A C61A C66A 118.3(4) . . ?
C66A C61A P2A 117.7(3) . . ?
C61A C62A H62A 119.5 . . ?
C61A C62A C63A 121.1(4) . . ?
C63A C62A H62A 119.5 . . ?
C62A C63A H63A 119.9 . . ?
C64A C63A C62A 120.1(5) . . ?
C64A C63A H63A 119.9 . . ?
C63A C64A H64A 120.1 . . ?
C63A C64A C65A 119.7(5) . . ?
C65A C64A H64A 120.1 . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A C64A 119.9(5) . . ?
C66A C65A H65A 120.0 . . ?
C61A C66A H66A 119.6 . . ?
C65A C66A C61A 120.8(4) . . ?
C65A C66A H66A 119.6 . . ?
P1B Ru3 P2B 101.00(4) . . ?
C1B Ru3 P1B 93.01(12) . . ?
C1B Ru3 P2B 89.54(12) . . ?
C1B Ru3 C3B 97.92(19) . . ?
C1B Ru3 C4B 130.19(19) . . ?
C1B Ru3 C5B 156.41(19) . . ?
C1B Ru3 C6B 125.13(19) . . ?
C1B Ru3 C7B 95.5(2) . . ?
C3B Ru3 P1B 145.10(13) . . ?
C3B Ru3 P2B 112.08(14) . . ?
C4B Ru3 P1B 135.06(14) . . ?
C4B Ru3 P2B 92.24(14) . . ?
C4B Ru3 C3B 36.7(2) . . ?
C4B Ru3 C5B 36.76(17) . . ?
C4B Ru3 C7B 61.0(2) . . ?
C5B Ru3 P1B 98.66(13) . . ?
C5B Ru3 P2B 108.07(15) . . ?
C5B Ru3 C3B 61.34(19) . . ?
C6B Ru3 P1B 85.63(12) . . ?
C6B Ru3 P2B 144.58(15) . . ?
C6B Ru3 C3B 61.03(17) . . ?
C6B Ru3 C4B 61.11(18) . . ?
C6B Ru3 C5B 36.7(2) . . ?
C6B Ru3 C7B 36.68(18) . . ?
C7B Ru3 P1B 109.82(13) . . ?
C7B Ru3 P2B 148.41(13) . . ?
C7B Ru3 C3B 36.34(18) . . ?
C7B Ru3 C5B 61.3(2) . . ?
C11B P1B Ru3 110.72(14) . . ?
C11B P1B C31B 102.47(19) . . ?
C21B P1B Ru3 114.70(14) . . ?
C21B P1B C11B 101.44(19) . . ?
C21B P1B C31B 100.51(19) . . ?
C31B P1B Ru3 124.10(13) . . ?
C41B P2B Ru3 114.92(16) . . ?
C41B P2B C51B 98.80(19) . . ?
C51B P2B Ru3 115.99(15) . . ?
C61B P2B Ru3 117.05(13) . . ?
C61B P2B C41B 108.7(2) . . ?
C61B P2B C51B 98.81(19) . . ?
H1BA N1B H1BB 120.0 . . ?
C1B N1B H1BA 120.0 . . ?
C1B N1B H1BB 120.0 . . ?
N1B C1B Ru3 127.7(3) . . ?
N1B C1B C2B 110.8(4) . . ?
C2B C1B Ru3 121.5(3) . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Ru3 C3B H3B 123.0 . . ?
C4B C3B Ru3 71.0(3) . . ?
C4B C3B H3B 126.2 . . ?
C7B C3B Ru3 71.4(3) . . ?
C7B C3B H3B 126.2 . . ?
C7B C3B C4B 107.6(4) . . ?
Ru3 C4B H4B 121.8 . . ?
C3B C4B Ru3 72.2(3) . . ?
C3B C4B H4B 125.8 . . ?
C5B C4B Ru3 71.9(3) . . ?
C5B C4B C3B 108.4(5) . . ?
C5B C4B H4B 125.8 . . ?
Ru3 C5B H5B 122.9 . . ?
C4B C5B Ru3 71.3(3) . . ?
C4B C5B H5B 126.4 . . ?
C6B C5B Ru3 71.1(3) . . ?
C6B C5B C4B 107.2(5) . . ?
C6B C5B H5B 126.4 . . ?
Ru3 C6B H6B 121.6 . . ?
C5B C6B Ru3 72.2(3) . . ?
C5B C6B H6B 125.7 . . ?
C7B C6B Ru3 72.2(3) . . ?
C7B C6B C5B 108.5(4) . . ?
C7B C6B H6B 125.7 . . ?
Ru3 C7B H7B 122.4 . . ?
C3B C7B Ru3 72.2(3) . . ?
C3B C7B C6B 108.2(5) . . ?
C3B C7B H7B 125.9 . . ?
C6B C7B Ru3 71.2(3) . . ?
C6B C7B H7B 125.9 . . ?
C12B C11B P1B 118.9(3) . . ?
C12B C11B C16B 118.1(4) . . ?
C16B C11B P1B 122.9(3) . . ?
C11B C12B H12B 119.4 . . ?
C13B C12B C11B 121.2(5) . . ?
C13B C12B H12B 119.4 . . ?
C12B C13B H13B 120.1 . . ?
C14B C13B C12B 119.7(5) . . ?
C14B C13B H13B 120.1 . . ?
C13B C14B H14B 120.1 . . ?
C15B C14B C13B 119.8(4) . . ?
C15B C14B H14B 120.1 . . ?
C14B C15B H15B 119.7 . . ?
C14B C15B C16B 120.5(4) . . ?
C16B C15B H15B 119.7 . . ?
C11B C16B H16B 119.7 . . ?
C15B C16B C11B 120.5(4) . . ?
C15B C16B H16B 119.7 . . ?
C22B C21B P1B 120.3(3) . . ?
C26B C21B P1B 120.8(3) . . ?
C26B C21B C22B 118.5(4) . . ?
C21B C22B H22B 119.8 . . ?
C23B C22B C21B 120.4(4) . . ?
C23B C22B H22B 119.8 . . ?
C22B C23B H23B 120.1 . . ?
C24B C23B C22B 119.8(5) . . ?
C24B C23B H23B 120.1 . . ?
C23B C24B H24B 119.7 . . ?
C23B C24B C25B 120.5(4) . . ?
C25B C24B H24B 119.7 . . ?
C24B C25B H25B 120.1 . . ?
C24B C25B C26B 119.7(4) . . ?
C26B C25B H25B 120.1 . . ?
C21B C26B C25B 121.0(4) . . ?
C21B C26B H26B 119.5 . . ?
C25B C26B H26B 119.5 . . ?
C32B C31B P1B 119.7(3) . . ?
C36B C31B P1B 122.2(3) . . ?
C36B C31B C32B 118.0(4) . . ?
C31B C32B H32B 119.5 . . ?
C33B C32B C31B 121.0(4) . . ?
C33B C32B H32B 119.5 . . ?
C32B C33B H33B 119.7 . . ?
C34B C33B C32B 120.6(4) . . ?
C34B C33B H33B 119.7 . . ?
C33B C34B H34B 120.4 . . ?
C33B C34B C35B 119.3(4) . . ?
C35B C34B H34B 120.4 . . ?
C34B C35B H35B 119.9 . . ?
C36B C35B C34B 120.2(4) . . ?
C36B C35B H35B 119.9 . . ?
C31B C36B H36B 119.5 . . ?
C35B C36B C31B 121.0(4) . . ?
C35B C36B H36B 119.5 . . ?
C42B C41B P2B 127.1(4) . . ?
C42B C41B C46B 118.5(5) . . ?
C46B C41B P2B 114.3(4) . . ?
C41B C42B H42B 120.2 . . ?
C41B C42B C43B 119.5(6) . . ?
C43B C42B H42B 120.2 . . ?
C42B C43B H43B 121.1 . . ?
C44B C43B C42B 117.7(7) . . ?
C44B C43B H43B 121.1 . . ?
C43B C44B H44B 118.0 . . ?
C45B C44B C43B 124.0(6) . . ?
C45B C44B H44B 118.0 . . ?
C44B C45B H45B 121.1 . . ?
C44B C45B C46B 117.7(7) . . ?
C46B C45B H45B 121.1 . . ?
C41B C46B H46B 118.9 . . ?
C45B C46B C41B 122.3(6) . . ?
C45B C46B H46B 118.9 . . ?
C52B C51B P2B 121.9(3) . . ?
C56B C51B P2B 119.7(4) . . ?
C56B C51B C52B 118.2(4) . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B C51B 120.0(5) . . ?
C53B C52B H52B 120.0 . . ?
C52B C53B H53B 119.5 . . ?
C54B C53B C52B 121.0(5) . . ?
C54B C53B H53B 119.5 . . ?
C53B C54B H54B 120.3 . . ?
C53B C54B C55B 119.5(4) . . ?
C55B C54B H54B 120.3 . . ?
C54B C55B H55B 119.9 . . ?
C54B C55B C56B 120.1(5) . . ?
C56B C55B H55B 119.9 . . ?
C51B C56B C55B 121.1(5) . . ?
C51B C56B H56B 119.5 . . ?
C55B C56B H56B 119.5 . . ?
C62B C61B P2B 124.9(3) . . ?
C62B C61B C66B 118.6(4) . . ?
C66B C61B P2B 115.9(3) . . ?
C61B C62B H62B 119.7 . . ?
C63B C62B C61B 120.5(4) . . ?
C63B C62B H62B 119.7 . . ?
C62B C63B H63B 119.4 . . ?
C64B C63B C62B 121.1(5) . . ?
C64B C63B H63B 119.4 . . ?
C63B C64B H64B 120.5 . . ?
C63B C64B C65B 119.0(5) . . ?
C65B C64B H64B 120.5 . . ?
C64B C65B H65B 119.6 . . ?
C66B C65B C64B 120.8(5) . . ?
C66B C65B H65B 119.6 . . ?
C61B C66B H66B 120.0 . . ?
C65B C66B C61B 120.0(4) . . ?
C65B C66B H66B 120.0 . . ?
F1 P3 F4 90.11(16) . . ?
F2 P3 F1 89.33(16) . . ?
F2 P3 F3 90.75(18) . . ?
F2 P3 F4 178.7(2) . . ?
F2 P3 F5 89.26(18) . . ?
F2 P3 F6 91.4(2) . . ?
F3 P3 F1 179.0(2) . . ?
F3 P3 F4 89.79(18) . . ?
F3 P3 F5 90.4(2) . . ?
F5 P3 F1 88.54(19) . . ?
F5 P3 F4 89.5(2) . . ?
F6 P3 F1 90.0(2) . . ?
F6 P3 F3 91.0(2) . . ?
F6 P3 F4 89.9(2) . . ?
F6 P3 F5 178.4(2) . . ?
F2A P4 F1A 90.5(2) . . ?
F2A P4 F3A 90.1(2) . . ?
F2A P4 F4A 178.6(3) . . ?
F2A P4 F5A 88.2(3) . . ?
F2A P4 F6A 91.3(3) . . ?
F3A P4 F1A 179.4(2) . . ?
F4A P4 F1A 88.5(2) . . ?
F4A P4 F3A 90.9(2) . . ?
F5A P4 F1A 88.3(2) . . ?
F5A P4 F3A 92.0(2) . . ?
F5A P4 F4A 90.8(3) . . ?
F6A P4 F1A 90.4(2) . . ?
F6A P4 F3A 89.4(3) . . ?
F6A P4 F4A 89.7(3) . . ?
F6A P4 F5A 178.5(3) . . ?
F2BB P5B F3BA 90.7(5) . . ?
F2BB P5B F4BB 172.0(6) . . ?
F2BB P5B F6BA 89.8(6) . . ?
F2BB P5B F1BA 90.4(5) . . ?
F3BA P5B F4BB 93.9(6) . . ?
F3BA P5B F6BA 90.7(5) . . ?
F3BA P5B F1BA 177.1(5) . . ?
F6BA P5B F4BB 83.6(6) . . ?
F5BA P5B F2BB 83.6(5) . . ?
F5BA P5B F3BA 86.9(5) . . ?
F5BA P5B F4BB 103.2(6) . . ?
F5BA P5B F6BA 172.9(6) . . ?
F5BA P5B F1BA 90.5(4) . . ?
F1BA P5B F4BB 85.3(5) . . ?
F1BA P5B F6BA 92.0(5) . . ?
F2BA P5A F1BB 89.5(4) . . ?
F3BB P5A F1BB 177.1(4) . . ?
F3BB P5A F2BA 90.3(4) . . ?
F3BB P5A F5BB 92.9(4) . . ?
F4BA P5A F1BB 92.7(4) . . ?
F4BA P5A F2BA 171.5(5) . . ?
F4BA P5A F3BB 87.9(4) . . ?
F4BA P5A F5BB 75.8(4) . . ?
F5BB P5A F1BB 90.1(5) . . ?
F5BB P5A F2BA 96.0(5) . . ?
F6BB P5A F1BB 87.9(4) . . ?
F6BB P5A F2BA 94.5(4) . . ?
F6BB P5A F3BB 89.2(4) . . ?
F6BB P5A F4BA 93.8(4) . . ?
F6BB P5A F5BB 169.2(5) . . ?

####################################################################### 
# 
# 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_2d_13s120
_database_code_depnum_ccdc_archive 'CCDC 1063658'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

_audit_creation_date             2013-04-10
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Mar 21 2013 11:16:32, GUI svn.r4446)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H44 N P2 Ru, 2(C H Cl3), F6 P'
_chemical_formula_sum            'C40 H46 Cl6 F6 N P3 Ru'
_chemical_formula_weight         1061.46
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9534(6)
_cell_length_b                   13.4096(8)
_cell_length_c                   15.8099(9)
_cell_angle_alpha                83.8710(10)
_cell_angle_beta                 76.3000(10)
_cell_angle_gamma                81.0140(10)
_cell_volume                     2222.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      2.30
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0534 before and 0.0226 after correction.
The Ratio of minimum to maximum transmission is 0.5923.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 5 sets of ω scans each set at different φ and
 2θ angles and each scan (5 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43327
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.33
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10787
_reflns_number_total             11826
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.371
_refine_diff_density_min         -1.956
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         11826
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1356
_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 > 2sigma(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. 
;
_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. Restrained distances
 Cl5A-C2SA \\sim Cl5B-C2SB \\sim Cl4B-C2SB \\sim Cl4A-C2SA \\sim Cl6A-C2SA 
\\sim Cl6B-C2SB
 with sigma of 0.01
 C2A-C1 \\sim C2B-C1
 with sigma of 0.005
 P3-F1A \\sim P3-F1B \\sim P3-F4B \\sim P3-F4A \\sim P3-F6B \\sim P3-F6A 
\\sim P3-F2A \\sim P3-F2B
 with sigma of 0.01
3. Others
 Fixed Sof: C2A(0.4) H2AA(0.4) H2AB(0.4) H2AC(0.4) C2B(0.6) H2BA(0.6)
 H2BB(0.6) H2BC(0.6) Cl4A(0.5) Cl4B(0.5) Cl5A(0.5) Cl5B(0.5) Cl6A(0.5)
 Cl6B(0.5) C2SA(0.5) H2SA(0.5) C2SB(0.5) H2SB(0.5) F1A(0.6) F1B(0.4) 
F2A(0.6) F2B(0.4) F4A(0.4) F4B(0.6) F6A(0.4) F6B(0.6)
4.a Ternary CH refined with riding coordinates:
 C1S(H1S), C2SA(H2SA), C2SB(H2SB)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), 
C46(H46),  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
4.d Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC), C2B(H2BA,H2BB,H2BC), C10(H10A,H10B,H10C), C11(H11A,
H11B, H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.137090(19) 0.756510(16) 0.263346(13) 0.01562(7) Uani 1 1 d . A .
P1 P 0.18648(6) 0.68441(5) 0.39117(4) 0.01633(13) Uani 1 1 d . . .
P2 P -0.05400(6) 0.69997(5) 0.31862(5) 0.01705(14) Uani 1 1 d . . .
N1 N -0.0132(3) 0.9004(2) 0.40142(19) 0.0258(5) Uani 1 1 d . A .
H1A H -0.014(4) 0.850(3) 0.447(3) 0.020(9) Uiso 1 1 d . . .
H1B H -0.049(5) 0.965(4) 0.422(4) 0.060(16) Uiso 1 1 d . . .
C1 C 0.0538(3) 0.8865(2) 0.31782(19) 0.0212(5) Uani 1 1 d D . .
C2A C 0.0810(10) 0.9839(5) 0.2732(6) 0.0308(18) Uiso 0.40 1 d PD A 1
H2AA H 0.1692 0.9791 0.2446 0.046 Uiso 0.40 1 calc PR A 1
H2AB H 0.0614 1.0344 0.3148 0.046 Uiso 0.40 1 calc PR A 1
H2AC H 0.0303 1.0023 0.2306 0.046 Uiso 0.40 1 calc PR A 1
C2B C 0.0386(6) 0.9830(3) 0.2643(3) 0.0201(9) Uiso 0.60 1 d PD A 2
H2BA H 0.1190 0.9944 0.2272 0.030 Uiso 0.60 1 calc PR A 2
H2BB H 0.0078 1.0375 0.3019 0.030 Uiso 0.60 1 calc PR A 2
H2BC H -0.0209 0.9797 0.2291 0.030 Uiso 0.60 1 calc PR A 2
C3 C 0.0620(3) 0.6073(2) 0.45050(19) 0.0218(5) Uani 1 1 d . . .
H3A H 0.0826 0.5392 0.4311 0.026 Uiso 1 1 calc R . .
H3B H 0.0593 0.6030 0.5125 0.026 Uiso 1 1 calc R . .
C4 C -0.0680(3) 0.6537(2) 0.43461(19) 0.0218(5) Uani 1 1 d . . .
H4A H -0.1025 0.7094 0.4714 0.026 Uiso 1 1 calc R . .
H4B H -0.1257 0.6032 0.4498 0.026 Uiso 1 1 calc R . .
C5 C 0.2827(3) 0.8255(2) 0.15351(18) 0.0210(5) Uani 1 1 d . . .
C6 C 0.1741(3) 0.8170(2) 0.12025(18) 0.0203(5) Uani 1 1 d . A .
C7 C 0.1627(3) 0.7115(2) 0.12411(18) 0.0209(5) Uani 1 1 d . . .
C8 C 0.2633(3) 0.6549(2) 0.15926(19) 0.0219(5) Uani 1 1 d . A .
C9 C 0.3368(3) 0.7261(2) 0.17737(18) 0.0219(5) Uani 1 1 d . A .
C10 C 0.3462(3) 0.9185(3) 0.1489(2) 0.0286(6) Uani 1 1 d . A .
H10A H 0.2970 0.9758 0.1255 0.043 Uiso 1 1 calc R . .
H10B H 0.4296 0.9083 0.1118 0.043 Uiso 1 1 calc R . .
H10C H 0.3524 0.9306 0.2064 0.043 Uiso 1 1 calc R . .
C11 C 0.1041(3) 0.8982(3) 0.0694(2) 0.0300(7) Uani 1 1 d . . .
H11A H 0.0163 0.8888 0.0814 0.045 Uiso 1 1 calc R A .
H11B H 0.1403 0.8940 0.0081 0.045 Uiso 1 1 calc R . .
H11C H 0.1110 0.9634 0.0862 0.045 Uiso 1 1 calc R . .
C12 C 0.0765(3) 0.6677(2) 0.0818(2) 0.0255(6) Uani 1 1 d . A .
H12A H 0.0647 0.6010 0.1080 0.038 Uiso 1 1 calc R . .
H12B H 0.1135 0.6642 0.0205 0.038 Uiso 1 1 calc R . .
H12C H -0.0041 0.7100 0.0896 0.038 Uiso 1 1 calc R . .
C13 C 0.3008(3) 0.5424(2) 0.1572(2) 0.0298(7) Uani 1 1 d . . .
H13A H 0.3528 0.5193 0.1984 0.045 Uiso 1 1 calc R A .
H13B H 0.3476 0.5266 0.0996 0.045 Uiso 1 1 calc R . .
H13C H 0.2260 0.5094 0.1722 0.045 Uiso 1 1 calc R . .
C14 C 0.4658(3) 0.7014(3) 0.1978(2) 0.0293(7) Uani 1 1 d . . .
H14A H 0.4761 0.7498 0.2352 0.044 Uiso 1 1 calc R A .
H14B H 0.5298 0.7037 0.1446 0.044 Uiso 1 1 calc R . .
H14C H 0.4740 0.6347 0.2267 0.044 Uiso 1 1 calc R . .
C21 C 0.3313(3) 0.5938(2) 0.38940(19) 0.0210(5) Uani 1 1 d . . .
C22 C 0.3376(3) 0.4940(2) 0.3685(2) 0.0282(6) Uani 1 1 d . . .
H22 H 0.2663 0.4720 0.3582 0.034 Uiso 1 1 calc R . .
C23 C 0.4499(4) 0.4276(3) 0.3629(2) 0.0352(8) Uani 1 1 d . . .
H23 H 0.4530 0.3612 0.3497 0.042 Uiso 1 1 calc R . .
C24 C 0.5572(3) 0.4600(3) 0.3768(2) 0.0352(8) Uani 1 1 d . . .
H24 H 0.6327 0.4159 0.3717 0.042 Uiso 1 1 calc R . .
C25 C 0.5516(3) 0.5579(3) 0.3982(2) 0.0306(7) Uani 1 1 d . . .
H25 H 0.6233 0.5795 0.4082 0.037 Uiso 1 1 calc R . .
C26 C 0.4398(3) 0.6243(2) 0.4051(2) 0.0239(6) Uani 1 1 d . . .
H26 H 0.4370 0.6899 0.4202 0.029 Uiso 1 1 calc R . .
C31 C 0.2042(3) 0.7665(2) 0.47203(18) 0.0191(5) Uani 1 1 d . . .
C32 C 0.1790(3) 0.7378(2) 0.5614(2) 0.0254(6) Uani 1 1 d . . .
H32 H 0.1465 0.6774 0.5817 0.031 Uiso 1 1 calc R . .
C33 C 0.2023(4) 0.7988(3) 0.6202(2) 0.0328(7) Uani 1 1 d . . .
H33 H 0.1852 0.7791 0.6795 0.039 Uiso 1 1 calc R . .
C34 C 0.2509(3) 0.8888(3) 0.5906(2) 0.0301(7) Uani 1 1 d . . .
H34 H 0.2675 0.9288 0.6300 0.036 Uiso 1 1 calc R . .
C35 C 0.2746(3) 0.9189(2) 0.5026(2) 0.0260(6) Uani 1 1 d . . .
H35 H 0.3058 0.9799 0.4829 0.031 Uiso 1 1 calc R . .
C36 C 0.2519(3) 0.8582(2) 0.4432(2) 0.0231(6) Uani 1 1 d . . .
H36 H 0.2686 0.8787 0.3840 0.028 Uiso 1 1 calc R . .
C41 C -0.1983(3) 0.7905(2) 0.3213(2) 0.0226(6) Uani 1 1 d . . .
C42 C -0.2987(3) 0.7974(3) 0.3945(3) 0.0315(7) Uani 1 1 d . . .
H42 H -0.2942 0.7547 0.4444 0.038 Uiso 1 1 calc R . .
C43 C -0.4057(3) 0.8682(3) 0.3930(3) 0.0406(9) Uani 1 1 d . . .
H43 H -0.4714 0.8733 0.4425 0.049 Uiso 1 1 calc R . .
C44 C -0.4157(3) 0.9307(3) 0.3193(3) 0.0428(10) Uani 1 1 d . . .
H44 H -0.4879 0.9774 0.3189 0.051 Uiso 1 1 calc R . .
C45 C -0.3174(4) 0.9233(3) 0.2460(3) 0.0391(9) Uani 1 1 d . . .
H45 H -0.3240 0.9646 0.1957 0.047 Uiso 1 1 calc R . .
C46 C -0.2082(3) 0.8542(3) 0.2472(2) 0.0301(7) Uani 1 1 d . . .
H46 H -0.1417 0.8508 0.1981 0.036 Uiso 1 1 calc R . .
C51 C -0.0926(3) 0.5939(2) 0.27030(19) 0.0199(5) Uani 1 1 d . . .
C52 C -0.1911(3) 0.6041(2) 0.2267(2) 0.0251(6) Uani 1 1 d . . .
H52 H -0.2427 0.6659 0.2238 0.030 Uiso 1 1 calc R . .
C53 C -0.2127(3) 0.5224(3) 0.1874(2) 0.0300(7) Uani 1 1 d . . .
H53 H -0.2777 0.5302 0.1577 0.036 Uiso 1 1 calc R . .
C54 C -0.1379(3) 0.4298(3) 0.1924(2) 0.0301(7) Uani 1 1 d . . .
H54 H -0.1526 0.3754 0.1659 0.036 Uiso 1 1 calc R . .
C55 C -0.0409(3) 0.4180(2) 0.2369(2) 0.0288(6) Uani 1 1 d . . .
H55 H 0.0086 0.3555 0.2412 0.035 Uiso 1 1 calc R . .
C56 C -0.0180(3) 0.4996(2) 0.2750(2) 0.0242(6) Uani 1 1 d . . .
H56 H 0.0478 0.4916 0.3041 0.029 Uiso 1 1 calc R . .
Cl1 Cl 0.27489(10) 0.14826(8) -0.02961(7) 0.0439(2) Uani 1 1 d . . .
Cl2 Cl 0.04580(9) 0.19176(7) 0.10200(6) 0.03501(18) Uani 1 1 d . . .
Cl3 Cl 0.20783(17) 0.34558(10) 0.03739(10) 0.0737(5) Uani 1 1 d . . .
C1S C 0.2036(4) 0.2159(3) 0.0630(2) 0.0345(7) Uani 1 1 d . . .
H1S H 0.2507 0.1932 0.1087 0.041 Uiso 1 1 calc R . .
Cl4A Cl 0.5424(2) 0.12709(18) 0.08404(14) 0.0376(4) Uiso 0.50 1 d PD B 1
Cl4B Cl 0.5424(3) 0.1607(2) 0.06787(19) 0.0552(6) Uiso 0.50 1 d PD C 2
Cl5A Cl 0.5823(3) 0.3372(3) 0.0630(2) 0.0672(8) Uiso 0.50 1 d PD B 1
Cl5B Cl 0.6013(3) 0.3596(3) 0.0804(2) 0.0664(8) Uiso 0.50 1 d PD C 2
Cl6A Cl 0.7259(2) 0.18290(16) 0.16418(14) 0.0424(4) Uiso 0.50 1 d PD B 1
Cl6B Cl 0.6718(3) 0.2107(3) 0.1949(2) 0.0731(8) Uiso 0.50 1 d PD C 2
C2SA C 0.5798(6) 0.2254(4) 0.1355(4) 0.0337(16) Uiso 0.50 1 d PD B 1
H2SA H 0.5142 0.2386 0.1887 0.040 Uiso 0.50 1 calc PR B 1
C2SB C 0.5538(9) 0.2500(5) 0.1368(5) 0.049(2) Uiso 0.50 1 d PD C 2
H2SB H 0.4719 0.2658 0.1776 0.059 Uiso 0.50 1 calc PR C 2
P3 P 0.76655(10) 0.80249(7) 0.66743(6) 0.0337(2) Uani 1 1 d D . .
F1A F 0.8627(5) 0.8593(3) 0.5885(3) 0.0484(10) Uiso 0.60 1 d PD D 1
F1B F 0.8090(13) 0.8560(9) 0.5734(5) 0.104(4) Uiso 0.40 1 d PD D 2
F2A F 0.8615(4) 0.8054(3) 0.7305(3) 0.0381(9) Uiso 0.60 1 d PD D 1
F2B F 0.8933(6) 0.8076(6) 0.6991(5) 0.0490(17) Uiso 0.40 1 d PD D 2
F3 F 0.7004(4) 0.9090(3) 0.6983(3) 0.0827(12) Uani 1 1 d . D .
F4A F 0.6250(7) 0.7987(8) 0.6540(8) 0.088(3) Uiso 0.40 1 d PD D 2
F4B F 0.6800(5) 0.7958(4) 0.6022(3) 0.0568(11) Uiso 0.60 1 d PD D 1
F5 F 0.8401(4) 0.6961(2) 0.63425(19) 0.0726(10) Uani 1 1 d . D .
F6A F 0.7076(9) 0.7535(7) 0.7628(5) 0.068(2) Uiso 0.40 1 d PD D 2
F6B F 0.6877(6) 0.7318(5) 0.7417(4) 0.0697(17) Uiso 0.60 1 d PD D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2910(7) . ?
Ru1 P2 2.2819(7) . ?
Ru1 C1 2.016(3) . ?
Ru1 C5 2.285(3) . ?
Ru1 C6 2.284(3) . ?
Ru1 C7 2.286(3) . ?
Ru1 C8 2.300(3) . ?
Ru1 C9 2.287(3) . ?
P1 C3 1.854(3) . ?
P1 C21 1.837(3) . ?
P1 C31 1.835(3) . ?
P2 C4 1.851(3) . ?
P2 C41 1.832(3) . ?
P2 C51 1.833(3) . ?
N1 H1A 0.94(4) . ?
N1 H1B 0.95(6) . ?
N1 C1 1.368(4) . ?
C1 C2A 1.454(6) . ?
C1 C2B 1.477(5) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C2B H2BC 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.529(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.434(4) . ?
C5 C9 1.422(4) . ?
C5 C10 1.507(4) . ?
C6 C7 1.434(4) . ?
C6 C11 1.504(4) . ?
C7 C8 1.428(4) . ?
C7 C12 1.497(4) . ?
C8 C9 1.432(4) . ?
C8 C13 1.502(4) . ?
C9 C14 1.503(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 C22 1.400(4) . ?
C21 C26 1.399(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9300 . ?
C31 C32 1.397(4) . ?
C31 C36 1.401(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.382(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.394(4) . ?
C36 H36 0.9300 . ?
C41 C42 1.396(4) . ?
C41 C46 1.389(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.376(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.396(5) . ?
C46 H46 0.9300 . ?
C51 C52 1.394(4) . ?
C51 C56 1.399(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.392(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.383(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.388(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.386(4) . ?
C56 H56 0.9300 . ?
Cl1 C1S 1.760(4) . ?
Cl2 C1S 1.761(4) . ?
Cl3 C1S 1.748(4) . ?
C1S H1S 0.9800 . ?
Cl4A C2SA 1.767(6) . ?
Cl4B C2SB 1.741(6) . ?
Cl5A C2SA 1.787(6) . ?
Cl5B C2SB 1.722(6) . ?
Cl6A C2SA 1.760(6) . ?
Cl6B C2SB 1.743(7) . ?
C2SA H2SA 0.9800 . ?
C2SB H2SB 0.9800 . ?
P3 F1A 1.634(4) . ?
P3 F1B 1.578(7) . ?
P3 F2A 1.609(4) . ?
P3 F2B 1.596(5) . ?
P3 F3 1.569(3) . ?
P3 F4A 1.622(7) . ?
P3 F4B 1.574(4) . ?
P3 F5 1.601(3) . ?
P3 F6A 1.607(6) . ?
P3 F6B 1.601(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 C8 103.80(8) . . ?
P2 Ru1 P1 84.79(3) . . ?
P2 Ru1 C5 152.64(8) . . ?
P2 Ru1 C6 116.05(8) . . ?
P2 Ru1 C7 96.79(8) . . ?
P2 Ru1 C8 111.34(8) . . ?
P2 Ru1 C9 147.16(8) . . ?
C1 Ru1 P1 92.38(9) . . ?
C1 Ru1 P2 85.58(9) . . ?
C1 Ru1 C5 97.14(11) . . ?
C1 Ru1 C6 98.53(11) . . ?
C1 Ru1 C7 130.19(11) . . ?
C1 Ru1 C8 157.29(11) . . ?
C1 Ru1 C9 126.96(12) . . ?
C5 Ru1 P1 122.12(8) . . ?
C5 Ru1 C7 60.80(10) . . ?
C5 Ru1 C8 60.81(11) . . ?
C5 Ru1 C9 36.23(11) . . ?
C6 Ru1 P1 157.02(8) . . ?
C6 Ru1 C5 36.59(10) . . ?
C6 Ru1 C7 36.57(10) . . ?
C6 Ru1 C8 60.92(10) . . ?
C6 Ru1 C9 60.67(10) . . ?
C7 Ru1 P1 137.42(8) . . ?
C7 Ru1 C8 36.27(10) . . ?
C7 Ru1 C9 60.44(11) . . ?
C9 Ru1 P1 96.67(8) . . ?
C9 Ru1 C8 36.38(11) . . ?
C3 P1 Ru1 109.58(10) . . ?
C21 P1 Ru1 120.40(9) . . ?
C21 P1 C3 101.65(14) . . ?
C31 P1 Ru1 119.17(10) . . ?
C31 P1 C3 104.82(13) . . ?
C31 P1 C21 98.88(13) . . ?
C4 P2 Ru1 110.35(10) . . ?
C41 P2 Ru1 118.24(10) . . ?
C41 P2 C4 103.00(14) . . ?
C41 P2 C51 101.03(13) . . ?
C51 P2 Ru1 119.07(9) . . ?
C51 P2 C4 102.97(13) . . ?
H1A N1 H1B 112(4) . . ?
C1 N1 H1A 123(2) . . ?
C1 N1 H1B 124(3) . . ?
N1 C1 Ru1 129.0(2) . . ?
N1 C1 C2A 109.5(4) . . ?
N1 C1 C2B 108.7(3) . . ?
C2A C1 Ru1 120.6(4) . . ?
C2A C1 C2B 20.3(4) . . ?
C2B C1 Ru1 121.6(3) . . ?
C1 C2A H2AA 109.5 . . ?
C1 C2A H2AB 109.5 . . ?
C1 C2A H2AC 109.5 . . ?
C1 C2B H2BA 109.5 . . ?
C1 C2B H2BB 109.5 . . ?
C1 C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
P1 C3 H3A 109.4 . . ?
P1 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 P1 111.0(2) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
P2 C4 H4A 109.6 . . ?
P2 C4 H4B 109.6 . . ?
C3 C4 P2 110.17(19) . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 Ru1 71.68(16) . . ?
C6 C5 C10 127.3(3) . . ?
C9 C5 Ru1 71.98(16) . . ?
C9 C5 C6 107.9(3) . . ?
C9 C5 C10 123.9(3) . . ?
C10 C5 Ru1 130.8(2) . . ?
C5 C6 Ru1 71.73(16) . . ?
C5 C6 C11 126.9(3) . . ?
C7 C6 Ru1 71.80(16) . . ?
C7 C6 C5 107.5(3) . . ?
C7 C6 C11 123.9(3) . . ?
C11 C6 Ru1 133.5(2) . . ?
C6 C7 Ru1 71.63(16) . . ?
C6 C7 C12 125.0(3) . . ?
C8 C7 Ru1 72.37(16) . . ?
C8 C7 C6 108.6(3) . . ?
C8 C7 C12 125.4(3) . . ?
C12 C7 Ru1 131.2(2) . . ?
C7 C8 Ru1 71.36(16) . . ?
C7 C8 C9 107.2(3) . . ?
C7 C8 C13 125.0(3) . . ?
C9 C8 Ru1 71.34(16) . . ?
C9 C8 C13 126.4(3) . . ?
C13 C8 Ru1 133.2(2) . . ?
C5 C9 Ru1 71.79(16) . . ?
C5 C9 C8 108.8(3) . . ?
C5 C9 C14 123.8(3) . . ?
C8 C9 Ru1 72.28(16) . . ?
C8 C9 C14 125.9(3) . . ?
C14 C9 Ru1 132.7(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 P1 120.9(2) . . ?
C26 C21 P1 120.6(2) . . ?
C26 C21 C22 118.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C32 C31 P1 122.1(2) . . ?
C32 C31 C36 118.6(3) . . ?
C36 C31 P1 119.1(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C42 C41 P2 122.5(3) . . ?
C46 C41 P2 118.6(2) . . ?
C46 C41 C42 118.9(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(4) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.4(3) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C52 C51 P2 122.6(2) . . ?
C52 C51 C56 118.6(3) . . ?
C56 C51 P2 118.8(2) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.9(3) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 119.9(3) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.9(3) . . ?
C55 C56 H56 119.6 . . ?
Cl1 C1S Cl2 109.78(19) . . ?
Cl1 C1S H1S 108.8 . . ?
Cl2 C1S H1S 108.8 . . ?
Cl3 C1S Cl1 110.3(2) . . ?
Cl3 C1S Cl2 110.2(2) . . ?
Cl3 C1S H1S 108.8 . . ?
Cl4A C2SA Cl5A 108.9(3) . . ?
Cl4A C2SA H2SA 109.0 . . ?
Cl5A C2SA H2SA 109.0 . . ?
Cl6A C2SA Cl4A 107.5(4) . . ?
Cl6A C2SA Cl5A 113.3(4) . . ?
Cl6A C2SA H2SA 109.0 . . ?
Cl4B C2SB Cl6B 112.8(5) . . ?
Cl4B C2SB H2SB 109.7 . . ?
Cl5B C2SB Cl4B 112.4(4) . . ?
Cl5B C2SB Cl6B 102.2(4) . . ?
Cl5B C2SB H2SB 109.7 . . ?
Cl6B C2SB H2SB 109.7 . . ?
F1B P3 F1A 24.9(5) . . ?
F1B P3 F2A 114.1(5) . . ?
F1B P3 F2B 96.8(6) . . ?
F1B P3 F4A 92.4(6) . . ?
F1B P3 F5 90.9(5) . . ?
F1B P3 F6A 173.7(6) . . ?
F1B P3 F6B 156.7(6) . . ?
F2A P3 F1A 89.4(3) . . ?
F2A P3 F4A 150.3(5) . . ?
F2B P3 F1A 71.9(3) . . ?
F2B P3 F2A 19.2(3) . . ?
F2B P3 F4A 169.5(5) . . ?
F2B P3 F5 83.2(3) . . ?
F2B P3 F6A 88.7(5) . . ?
F2B P3 F6B 104.7(4) . . ?
F3 P3 F1A 88.9(2) . . ?
F3 P3 F1B 87.6(5) . . ?
F3 P3 F2A 87.3(2) . . ?
F3 P3 F2B 94.8(3) . . ?
F3 P3 F4A 80.3(4) . . ?
F3 P3 F4B 95.6(2) . . ?
F3 P3 F5 177.3(2) . . ?
F3 P3 F6A 88.7(4) . . ?
F3 P3 F6B 99.5(3) . . ?
F4A P3 F1A 117.0(4) . . ?
F4B P3 F1A 89.1(3) . . ?
F4B P3 F1B 64.5(5) . . ?
F4B P3 F2A 176.7(3) . . ?
F4B P3 F2B 158.1(4) . . ?
F4B P3 F4A 32.5(4) . . ?
F4B P3 F5 85.7(2) . . ?
F4B P3 F6A 110.8(4) . . ?
F4B P3 F6B 92.6(3) . . ?
F5 P3 F1A 88.8(2) . . ?
F5 P3 F2A 91.3(2) . . ?
F5 P3 F4A 102.0(4) . . ?
F5 P3 F6A 93.1(4) . . ?
F5 P3 F6B 82.8(3) . . ?
F6A P3 F1A 160.1(4) . . ?
F6A P3 F2A 70.8(4) . . ?
F6A P3 F4A 82.0(6) . . ?
F6B P3 F1A 171.3(3) . . ?
F6B P3 F2A 88.6(3) . . ?
F6B P3 F4A 67.3(5) . . ?
F6B P3 F6A 20.3(4) . . ?

####################################################################### 
# 
# 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_2b_di24
_database_code_depnum_ccdc_archive 'CCDC 1063659'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;



# start Validation Reply Form

_vrf_PLAT910_di24                
;
PROBLEM:  Missing # of FCF Reflections Below Th(Min) .....         15 Report
          
RESPONSE: The large size of the unit cell resulted in several reflections
 being hidden by the beamstop.
;



_audit_creation_date             2015-04-24T14:41:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C33 H34 F6 N P3 Ru'
_chemical_formula_moiety         'C33 H34 N P2 Ru, F6 P'
_chemical_formula_weight         752.59

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

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

_cell_length_a                   21.9074(3)
_cell_length_b                   15.4771(2)
_cell_length_c                   19.0631(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.9220(10)
_cell_angle_gamma                90
_cell_volume                     6366.92(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23199
_cell_measurement_theta_min      2.774
_cell_measurement_theta_max      29.996

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_F_000             3056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.1192
-1 0 0 0.1193
0 0 1 0.0978
1 0 -1 0.1281
0 0 -1 0.1158
0 -1 -1 0.0708
0 1 0 0.0367
2 -1 0 0.1123
0 -1 0 0.0551
-2 1 0 0.096


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

_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
         CrysAlisPro, Agilent Technologies
;
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.944

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

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(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 16.0009
_diffrn_orient_matrix_ub_11      0.0180272
_diffrn_orient_matrix_ub_12      0.0344186
_diffrn_orient_matrix_ub_13      0.0172072
_diffrn_orient_matrix_ub_21      0.0267767
_diffrn_orient_matrix_ub_22      -0.0176552
_diffrn_orient_matrix_ub_23      -0.0107675
_diffrn_orient_matrix_ub_31      -0.0060243
_diffrn_orient_matrix_ub_32      0.0245181
_diffrn_orient_matrix_ub_33      -0.0318689
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_number            63852
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.679
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             14611
_reflns_number_gt                12339
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05) 
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
         Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05) 
;
_computing_data_reduction        
;
       CrysAlisPro, Agilent Technologies,
       Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
       (compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


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

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
_refine_special_details          
;

 Hydrogen atoms on the nitrogen atoms were refined with N-H distances 
restrained to ideal values.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+6.4753P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14611
_refine_ls_number_parameters     809
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.132
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.096

#----------------------------------------------------------------------------#
#                   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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.14605(2) 0.85461(2) 0.36340(2) 0.01504(6) Uani 1 d . .
P1 P 0.13334(3) 0.73222(4) 0.29727(3) 0.01493(13) Uani 1 d . .
P2 P 0.06674(3) 0.90443(4) 0.28043(4) 0.01750(14) Uani 1 d . .
N1 N 0.03387(12) 0.77707(17) 0.41264(14) 0.0264(5) Uani 1 d . .
H1A H 0.0149(15) 0.748(2) 0.4426(15) 0.036(10) Uiso 1 d . .
H1B H 0.0101(14) 0.799(2) 0.3751(13) 0.035(10) Uiso 1 d . .
C1 C 0.09300(13) 0.79480(17) 0.42547(14) 0.0207(6) Uani 1 d . .
C2 C 0.12205(15) 0.7593(2) 0.49779(16) 0.0339(7) Uani 1 d . .
H2A H 0.1664 0.7729 0.507 0.051 Uiso 1 calc . .
H2B H 0.1021 0.7856 0.5348 0.051 Uiso 1 calc . .
H2C H 0.1164 0.6965 0.4983 0.051 Uiso 1 calc . .
C3 C 0.05672(12) 0.73295(17) 0.24051(14) 0.0204(5) Uani 1 d . .
H3A H 0.0548 0.6893 0.2022 0.024 Uiso 1 calc . .
H3B H 0.0241 0.7197 0.269 0.024 Uiso 1 calc . .
C4 C 0.04750(14) 0.82373(18) 0.20867(14) 0.0231(6) Uani 1 d . .
H4A H 0.0039 0.8312 0.1849 0.028 Uiso 1 calc . .
H4B H 0.0746 0.832 0.1727 0.028 Uiso 1 calc . .
C5 C 0.20341(14) 0.9195(2) 0.45721(16) 0.0298(7) Uani 1 d . .
H5 H 0.1899 0.9236 0.5019 0.036 Uiso 1 calc . .
C6 C 0.19124(13) 0.97973(18) 0.40182(17) 0.0281(7) Uani 1 d . .
H6 H 0.1681 1.0316 0.4025 0.034 Uiso 1 calc . .
C7 C 0.21946(13) 0.94999(19) 0.34412(17) 0.0278(6) Uani 1 d . .
H7 H 0.2187 0.9781 0.2996 0.033 Uiso 1 calc . .
C8 C 0.24874(13) 0.8710(2) 0.36581(17) 0.0294(7) Uani 1 d . .
H8 H 0.2714 0.8364 0.338 0.035 Uiso 1 calc . .
C9 C 0.23905(14) 0.85133(19) 0.43578(16) 0.0287(7) Uani 1 d . .
H9 H 0.2537 0.8018 0.463 0.034 Uiso 1 calc . .
C11 C 0.18599(12) 0.71461(17) 0.23377(13) 0.0181(5) Uani 1 d . .
C12 C 0.20914(14) 0.78515(19) 0.20062(15) 0.0245(6) Uani 1 d . .
H12 H 0.1974 0.8422 0.2111 0.029 Uiso 1 calc . .
C13 C 0.24908(14) 0.7724(2) 0.15252(15) 0.0293(7) Uani 1 d . .
H13 H 0.2641 0.8205 0.1297 0.035 Uiso 1 calc . .
C14 C 0.26710(14) 0.6897(2) 0.13769(15) 0.0293(7) Uani 1 d . .
H14 H 0.2955 0.6813 0.1058 0.035 Uiso 1 calc . .
C15 C 0.24389(14) 0.6196(2) 0.16907(15) 0.0275(6) Uani 1 d . .
H15 H 0.2556 0.5628 0.158 0.033 Uiso 1 calc . .
C16 C 0.20308(13) 0.63187(18) 0.21724(15) 0.0233(6) Uani 1 d . .
H16 H 0.1871 0.5833 0.2386 0.028 Uiso 1 calc . .
C21 C 0.13880(13) 0.63261(16) 0.34789(14) 0.0181(5) Uani 1 d . .
C22 C 0.19409(14) 0.61625(19) 0.39325(16) 0.0280(6) Uani 1 d . .
H22 H 0.2283 0.6539 0.3932 0.034 Uiso 1 calc . .
C23 C 0.20010(16) 0.5457(2) 0.43871(18) 0.0369(8) Uani 1 d . .
H23 H 0.2383 0.535 0.4695 0.044 Uiso 1 calc . .
C24 C 0.15021(16) 0.49067(19) 0.43914(17) 0.0330(7) Uani 1 d . .
H24 H 0.1539 0.4427 0.4707 0.04 Uiso 1 calc . .
C25 C 0.09538(16) 0.50580(19) 0.39371(17) 0.0323(7) Uani 1 d . .
H25 H 0.0614 0.4676 0.3935 0.039 Uiso 1 calc . .
C26 C 0.08922(14) 0.57617(18) 0.34827(16) 0.0253(6) Uani 1 d . .
H26 H 0.0511 0.5861 0.3172 0.03 Uiso 1 calc . .
C31 C -0.00622(12) 0.93055(17) 0.31102(15) 0.0210(6) Uani 1 d . .
C32 C -0.06381(13) 0.9000(2) 0.27885(16) 0.0273(6) Uani 1 d . .
H32 H -0.0676 0.8666 0.2365 0.033 Uiso 1 calc . .
C33 C -0.11616(14) 0.9183(2) 0.30863(18) 0.0352(8) Uani 1 d . .
H33 H -0.1554 0.8961 0.2871 0.042 Uiso 1 calc . .
C34 C -0.11144(14) 0.9682(2) 0.36868(19) 0.0358(8) Uani 1 d . .
H34 H -0.1474 0.9804 0.3885 0.043 Uiso 1 calc . .
C35 C -0.05491(15) 1.0008(2) 0.40059(19) 0.0334(7) Uani 1 d . .
H35 H -0.0519 1.0367 0.4414 0.04 Uiso 1 calc . .
C36 C -0.00235(14) 0.98046(19) 0.37244(17) 0.0270(6) Uani 1 d . .
H36 H 0.0369 1.0009 0.3954 0.032 Uiso 1 calc . .
C41 C 0.08084(12) 1.00402(17) 0.23313(14) 0.0200(5) Uani 1 d . .
C42 C 0.09017(14) 1.08140(19) 0.27132(16) 0.0278(6) Uani 1 d . .
H42 H 0.0876 1.0817 0.3206 0.033 Uiso 1 calc . .
C43 C 0.10299(14) 1.15734(19) 0.23870(17) 0.0284(6) Uani 1 d . .
H43 H 0.1097 1.209 0.2658 0.034 Uiso 1 calc . .
C44 C 0.10612(14) 1.1586(2) 0.16681(17) 0.0301(7) Uani 1 d . .
H44 H 0.1149 1.2108 0.1443 0.036 Uiso 1 calc . .
C45 C 0.09627(16) 1.0829(2) 0.12832(17) 0.0348(7) Uani 1 d . .
H45 H 0.0979 1.0833 0.0788 0.042 Uiso 1 calc . .
C46 C 0.08397(15) 1.0063(2) 0.16110(16) 0.0287(6) Uani 1 d . .
H46 H 0.0776 0.9547 0.1338 0.034 Uiso 1 calc . .
Ru1A Ru 0.63092(2) 0.62910(2) 0.35134(2) 0.01735(6) Uani 1 d . .
P1A P 0.54055(3) 0.60825(4) 0.27635(4) 0.01658(14) Uani 1 d . .
P2A P 0.63332(3) 0.75385(4) 0.28922(3) 0.01617(13) Uani 1 d . .
N1A N 0.52894(12) 0.70234(17) 0.42270(14) 0.0271(5) Uani 1 d . .
H1AA H 0.5186(17) 0.729(2) 0.4600(14) 0.046(11) Uiso 1 d . .
H1AB H 0.5006(15) 0.677(2) 0.3909(17) 0.057(13) Uiso 1 d . .
C1A C 0.58805(13) 0.69038(18) 0.42293(14) 0.0214(6) Uani 1 d . .
C2A C 0.62594(15) 0.7259(2) 0.49081(16) 0.0325(7) Uani 1 d . .
H2AA H 0.6701 0.7165 0.4903 0.049 Uiso 1 calc . .
H2AB H 0.618 0.788 0.4941 0.049 Uiso 1 calc . .
H2AC H 0.6143 0.6963 0.532 0.049 Uiso 1 calc . .
C3A C 0.50854(12) 0.71284(17) 0.24067(14) 0.0198(5) Uani 1 d . .
H3AA H 0.4788 0.703 0.196 0.024 Uiso 1 calc . .
H3AB H 0.4859 0.7404 0.2754 0.024 Uiso 1 calc . .
C4A C 0.56027(12) 0.77298(17) 0.22596(14) 0.0193(5) Uani 1 d . .
H4AA H 0.5472 0.8338 0.2299 0.023 Uiso 1 calc . .
H4AB H 0.5676 0.7636 0.1767 0.023 Uiso 1 calc . .
C5A C 0.72183(14) 0.6029(2) 0.42295(17) 0.0329(7) Uani 1 d . .
H5A H 0.7408 0.6437 0.4572 0.039 Uiso 1 calc . .
C6A C 0.73102(13) 0.5957(2) 0.35117(18) 0.0307(7) Uani 1 d . .
H6A H 0.7574 0.6313 0.329 0.037 Uiso 1 calc . .
C7A C 0.69460(13) 0.52728(19) 0.31841(18) 0.0299(7) Uani 1 d . .
H7A H 0.6921 0.5085 0.2705 0.036 Uiso 1 calc . .
C8A C 0.66220(14) 0.49122(19) 0.36998(17) 0.0304(7) Uani 1 d . .
H8A H 0.6341 0.444 0.3624 0.036 Uiso 1 calc . .
C9A C 0.67874(14) 0.5372(2) 0.43387(17) 0.0310(7) Uani 1 d . .
H9A H 0.6638 0.5264 0.477 0.037 Uiso 1 calc . .
C11A C 0.54724(12) 0.54220(18) 0.19847(14) 0.0205(5) Uani 1 d . .
C12A C 0.54414(14) 0.57757(19) 0.13103(15) 0.0264(6) Uani 1 d . .
H12A H 0.5334 0.6367 0.1234 0.032 Uiso 1 calc . .
C13A C 0.55651(16) 0.5278(2) 0.07467(17) 0.0350(7) Uani 1 d . .
H13A H 0.5545 0.553 0.0289 0.042 Uiso 1 calc . .
C14A C 0.57172(16) 0.4420(2) 0.08498(18) 0.0360(8) Uani 1 d . .
H14A H 0.5808 0.4083 0.0465 0.043 Uiso 1 calc . .
C15A C 0.57382(14) 0.4048(2) 0.15132(17) 0.0311(7) Uani 1 d . .
H15A H 0.5836 0.3452 0.1582 0.037 Uiso 1 calc . .
C16A C 0.56158(13) 0.45471(18) 0.20799(16) 0.0249(6) Uani 1 d . .
H16A H 0.563 0.429 0.2535 0.03 Uiso 1 calc . .
C21A C 0.47542(12) 0.55862(17) 0.31064(14) 0.0194(5) Uani 1 d . .
C22A C 0.48831(14) 0.50325(18) 0.36864(15) 0.0248(6) Uani 1 d . .
H22A H 0.5302 0.4901 0.388 0.03 Uiso 1 calc . .
C23A C 0.44079(15) 0.4668(2) 0.39872(16) 0.0294(7) Uani 1 d . .
H23A H 0.4501 0.4284 0.438 0.035 Uiso 1 calc . .
C24A C 0.38029(15) 0.4870(2) 0.37111(17) 0.0335(7) Uani 1 d . .
H24A H 0.3476 0.4627 0.3916 0.04 Uiso 1 calc . .
C25A C 0.36692(15) 0.5423(2) 0.31385(18) 0.0368(8) Uani 1 d . .
H25A H 0.325 0.5565 0.2955 0.044 Uiso 1 calc . .
C26A C 0.41402(13) 0.5774(2) 0.28285(16) 0.0278(6) Uani 1 d . .
H26A H 0.4043 0.6143 0.2427 0.033 Uiso 1 calc . .
C31A C 0.64973(12) 0.84861(16) 0.34528(13) 0.0173(5) Uani 1 d . .
C32A C 0.60516(13) 0.91059(18) 0.35281(15) 0.0224(6) Uani 1 d . .
H32A H 0.5656 0.9083 0.3233 0.027 Uiso 1 calc . .
C33A C 0.61841(14) 0.97577(19) 0.40344(15) 0.0259(6) Uani 1 d . .
H33A H 0.5879 1.0179 0.4082 0.031 Uiso 1 calc . .
C34A C 0.67577(14) 0.97938(19) 0.44672(15) 0.0266(6) Uani 1 d . .
H34A H 0.6845 1.0235 0.4817 0.032 Uiso 1 calc . .
C35A C 0.72080(14) 0.91847(19) 0.43916(15) 0.0253(6) Uani 1 d . .
H35A H 0.7605 0.9215 0.4684 0.03 Uiso 1 calc . .
C36A C 0.70765(13) 0.85356(18) 0.38907(15) 0.0219(6) Uani 1 d . .
H36A H 0.7384 0.8117 0.3844 0.026 Uiso 1 calc . .
C41A C 0.68899(13) 0.7614(2) 0.22807(14) 0.0235(6) Uani 1 d . .
C42A C 0.72063(14) 0.8361(2) 0.21871(16) 0.0308(7) Uani 1 d . .
H42A H 0.7171 0.8849 0.2479 0.037 Uiso 1 calc . .
C43A C 0.75803(15) 0.8403(3) 0.16623(18) 0.0466(10) Uani 1 d . .
H43A H 0.7799 0.892 0.1599 0.056 Uiso 1 calc . .
C44A C 0.76310(16) 0.7697(3) 0.12372(17) 0.0489(11) Uani 1 d . .
H44A H 0.788 0.773 0.0877 0.059 Uiso 1 calc . .
C45A C 0.73230(17) 0.6946(3) 0.13322(17) 0.0452(10) Uani 1 d . .
H45A H 0.7364 0.6459 0.1041 0.054 Uiso 1 calc . .
C46A C 0.69518(15) 0.6895(2) 0.18508(16) 0.0328(7) Uani 1 d . .
H46A H 0.674 0.6373 0.1915 0.039 Uiso 1 calc . .
P3 P 0.08538(3) 0.23268(5) 0.46206(4) 0.01988(15) Uani 1 d . .
F1 F 0.03974(8) 0.30899(11) 0.47839(10) 0.0336(4) Uani 1 d . .
F2 F 0.14357(8) 0.28687(11) 0.50158(9) 0.0300(4) Uani 1 d . .
F3 F 0.09164(8) 0.27940(13) 0.38859(9) 0.0349(4) Uani 1 d . .
F4 F 0.02694(9) 0.18022(13) 0.42279(11) 0.0406(5) Uani 1 d . .
F5 F 0.07922(9) 0.18906(12) 0.53605(9) 0.0355(4) Uani 1 d . .
F6 F 0.13092(9) 0.15805(12) 0.44579(10) 0.0374(4) Uani 1 d . .
P3A P 0.40223(3) 0.71503(5) 0.53354(4) 0.02077(15) Uani 1 d . .
F1A F 0.47477(8) 0.74170(12) 0.55035(9) 0.0345(4) Uani 1 d . .
F2A F 0.42124(8) 0.61779(11) 0.52150(9) 0.0303(4) Uani 1 d . .
F3A F 0.40145(8) 0.73461(11) 0.45078(9) 0.0317(4) Uani 1 d . .
F4A F 0.38425(9) 0.81325(11) 0.54570(11) 0.0396(5) Uani 1 d . .
F5A F 0.40421(9) 0.69619(11) 0.61653(9) 0.0318(4) Uani 1 d . .
F6A F 0.33065(8) 0.68933(11) 0.51730(9) 0.0309(4) Uani 1 d . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.020(3) . ?
Ru1 C5 2.238(3) . ?
Ru1 C6 2.240(3) . ?
Ru1 C9 2.256(3) . ?
Ru1 C8 2.256(3) . ?
Ru1 C7 2.259(3) . ?
Ru1 P1 2.2657(7) . ?
Ru1 P2 2.2733(7) . ?
P1 C21 1.812(3) . ?
P1 C11 1.831(3) . ?
P1 C3 1.834(3) . ?
P2 C31 1.838(3) . ?
P2 C41 1.839(3) . ?
P2 C4 1.847(3) . ?
N1 C1 1.305(4) . ?
N1 H1A 0.884(18) . ?
N1 H1B 0.876(18) . ?
C1 C2 1.518(4) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 C4 1.530(4) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.400(4) . ?
C5 C9 1.414(4) . ?
C5 H5 0.95 . ?
C6 C7 1.428(4) . ?
C6 H6 0.95 . ?
C7 C8 1.409(4) . ?
C7 H7 0.95 . ?
C8 C9 1.419(5) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C11 C16 1.386(4) . ?
C11 C12 1.400(4) . ?
C12 C13 1.386(4) . ?
C12 H12 0.95 . ?
C13 C14 1.382(4) . ?
C13 H13 0.95 . ?
C14 C15 1.378(4) . ?
C14 H14 0.95 . ?
C15 C16 1.400(4) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C21 C22 1.385(4) . ?
C21 C26 1.395(4) . ?
C22 C23 1.386(4) . ?
C22 H22 0.95 . ?
C23 C24 1.387(5) . ?
C23 H23 0.95 . ?
C24 C25 1.374(5) . ?
C24 H24 0.95 . ?
C25 C26 1.384(4) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C31 C32 1.387(4) . ?
C31 C36 1.393(4) . ?
C32 C33 1.394(4) . ?
C32 H32 0.95 . ?
C33 C34 1.370(5) . ?
C33 H33 0.95 . ?
C34 C35 1.378(5) . ?
C34 H34 0.95 . ?
C35 C36 1.388(4) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C41 C46 1.387(4) . ?
C41 C42 1.398(4) . ?
C42 C43 1.381(4) . ?
C42 H42 0.95 . ?
C43 C44 1.384(4) . ?
C43 H43 0.95 . ?
C44 C45 1.379(5) . ?
C44 H44 0.95 . ?
C45 C46 1.389(4) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
Ru1A C1A 2.021(3) . ?
Ru1A C9A 2.243(3) . ?
Ru1A C5A 2.249(3) . ?
Ru1A C8A 2.251(3) . ?
Ru1A C6A 2.254(3) . ?
Ru1A P1A 2.2566(7) . ?
Ru1A C7A 2.264(3) . ?
Ru1A P2A 2.2704(7) . ?
P1A C11A 1.829(3) . ?
P1A C21A 1.837(3) . ?
P1A C3A 1.847(3) . ?
P2A C31A 1.814(3) . ?
P2A C41A 1.830(3) . ?
P2A C4A 1.854(3) . ?
N1A C1A 1.307(4) . ?
N1A H1AA 0.883(18) . ?
N1A H1AB 0.879(19) . ?
C1A C2A 1.515(4) . ?
C2A H2AA 0.98 . ?
C2A H2AB 0.98 . ?
C2A H2AC 0.98 . ?
C3A C4A 1.529(4) . ?
C3A H3AA 0.99 . ?
C3A H3AB 0.99 . ?
C4A H4AA 0.99 . ?
C4A H4AB 0.99 . ?
C5A C6A 1.421(5) . ?
C5A C9A 1.427(4) . ?
C5A H5A 0.95 . ?
C6A C7A 1.406(4) . ?
C6A H6A 0.95 . ?
C7A C8A 1.422(4) . ?
C7A H7A 0.95 . ?
C8A C9A 1.403(5) . ?
C8A H8A 0.95 . ?
C9A H9A 0.95 . ?
C11A C12A 1.388(4) . ?
C11A C16A 1.395(4) . ?
C12A C13A 1.386(4) . ?
C12A H12A 0.95 . ?
C13A C14A 1.375(5) . ?
C13A H13A 0.95 . ?
C14A C15A 1.383(5) . ?
C14A H14A 0.95 . ?
C15A C16A 1.392(4) . ?
C15A H15A 0.95 . ?
C16A H16A 0.95 . ?
C21A C26A 1.389(4) . ?
C21A C22A 1.389(4) . ?
C22A C23A 1.392(4) . ?
C22A H22A 0.95 . ?
C23A C24A 1.375(4) . ?
C23A H23A 0.95 . ?
C24A C25A 1.379(5) . ?
C24A H24A 0.95 . ?
C25A C26A 1.385(4) . ?
C25A H25A 0.95 . ?
C26A H26A 0.95 . ?
C31A C32A 1.394(4) . ?
C31A C36A 1.396(4) . ?
C32A C33A 1.392(4) . ?
C32A H32A 0.95 . ?
C33A C34A 1.381(4) . ?
C33A H33A 0.95 . ?
C34A C35A 1.390(4) . ?
C34A H34A 0.95 . ?
C35A C36A 1.382(4) . ?
C35A H35A 0.95 . ?
C36A H36A 0.95 . ?
C41A C42A 1.375(4) . ?
C41A C46A 1.402(4) . ?
C42A C43A 1.400(4) . ?
C42A H42A 0.95 . ?
C43A C44A 1.377(6) . ?
C43A H43A 0.95 . ?
C44A C45A 1.371(6) . ?
C44A H44A 0.95 . ?
C45A C46A 1.386(4) . ?
C45A H45A 0.95 . ?
C46A H46A 0.95 . ?
P3 F4 1.5900(19) . ?
P3 F5 1.5902(18) . ?
P3 F6 1.5913(18) . ?
P3 F2 1.6016(18) . ?
P3 F3 1.6029(18) . ?
P3 F1 1.6121(18) . ?
P3A F2A 1.5886(17) . ?
P3A F6A 1.5956(18) . ?
P3A F4A 1.5973(18) . ?
P3A F5A 1.6020(18) . ?
P3A F3A 1.6037(18) . ?
P3A F1A 1.6197(18) . ?

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
C1 Ru1 C5 92.17(11) . . ?
C1 Ru1 C6 118.10(11) . . ?
C5 Ru1 C6 36.43(11) . . ?
C1 Ru1 C9 100.46(12) . . ?
C5 Ru1 C9 36.66(11) . . ?
C6 Ru1 C9 61.17(11) . . ?
C1 Ru1 C8 135.37(12) . . ?
C5 Ru1 C8 60.84(11) . . ?
C6 Ru1 C8 60.87(11) . . ?
C9 Ru1 C8 36.67(12) . . ?
C1 Ru1 C7 153.14(11) . . ?
C5 Ru1 C7 61.29(12) . . ?
C6 Ru1 C7 37.00(11) . . ?
C9 Ru1 C7 61.38(11) . . ?
C8 Ru1 C7 36.36(11) . . ?
C1 Ru1 P1 85.12(8) . . ?
C5 Ru1 P1 144.85(8) . . ?
C6 Ru1 P1 155.47(8) . . ?
C9 Ru1 P1 109.45(8) . . ?
C8 Ru1 P1 97.57(8) . . ?
C7 Ru1 P1 118.58(8) . . ?
C1 Ru1 P2 96.61(8) . . ?
C5 Ru1 P2 131.33(8) . . ?
C6 Ru1 P2 100.14(8) . . ?
C9 Ru1 P2 159.17(8) . . ?
C8 Ru1 P2 128.01(9) . . ?
C7 Ru1 P2 98.35(8) . . ?
P1 Ru1 P2 83.72(2) . . ?
C21 P1 C11 103.54(12) . . ?
C21 P1 C3 106.81(12) . . ?
C11 P1 C3 103.16(12) . . ?
C21 P1 Ru1 115.12(9) . . ?
C11 P1 Ru1 117.48(9) . . ?
C3 P1 Ru1 109.60(9) . . ?
C31 P2 C41 101.53(12) . . ?
C31 P2 C4 106.48(13) . . ?
C41 P2 C4 103.88(13) . . ?
C31 P2 Ru1 117.13(9) . . ?
C41 P2 Ru1 116.92(9) . . ?
C4 P2 Ru1 109.61(9) . . ?
C1 N1 H1A 123(2) . . ?
C1 N1 H1B 120(2) . . ?
H1A N1 H1B 116(3) . . ?
N1 C1 C2 110.0(3) . . ?
N1 C1 Ru1 129.7(2) . . ?
C2 C1 Ru1 120.3(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 106.53(18) . . ?
C4 C3 H3A 110.4 . . ?
P1 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
P1 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C3 C4 P2 109.24(18) . . ?
C3 C4 H4A 109.8 . . ?
P2 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
P2 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C6 C5 C9 108.8(3) . . ?
C6 C5 Ru1 71.84(16) . . ?
C9 C5 Ru1 72.34(16) . . ?
C6 C5 H5 125.6 . . ?
C9 C5 H5 125.6 . . ?
Ru1 C5 H5 121.9 . . ?
C5 C6 C7 108.4(3) . . ?
C5 C6 Ru1 71.73(16) . . ?
C7 C6 Ru1 72.24(16) . . ?
C5 C6 H6 125.8 . . ?
C7 C6 H6 125.8 . . ?
Ru1 C6 H6 121.9 . . ?
C8 C7 C6 106.8(3) . . ?
C8 C7 Ru1 71.71(17) . . ?
C6 C7 Ru1 70.75(16) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
Ru1 C7 H7 122.7 . . ?
C7 C8 C9 109.1(3) . . ?
C7 C8 Ru1 71.93(17) . . ?
C9 C8 Ru1 71.64(17) . . ?
C7 C8 H8 125.4 . . ?
C9 C8 H8 125.4 . . ?
Ru1 C8 H8 122.6 . . ?
C5 C9 C8 106.9(3) . . ?
C5 C9 Ru1 71.00(16) . . ?
C8 C9 Ru1 71.69(16) . . ?
C5 C9 H9 126.5 . . ?
C8 C9 H9 126.5 . . ?
Ru1 C9 H9 122.5 . . ?
C16 C11 C12 119.0(2) . . ?
C16 C11 P1 120.9(2) . . ?
C12 C11 P1 120.1(2) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120 . . ?
C13 C14 H14 120 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.2(3) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C21 C26 118.7(3) . . ?
C22 C21 P1 117.3(2) . . ?
C26 C21 P1 123.8(2) . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C32 C31 C36 118.6(3) . . ?
C32 C31 P2 124.0(2) . . ?
C36 C31 P2 117.3(2) . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 119.3(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C31 121.1(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C46 C41 C42 117.8(3) . . ?
C46 C41 P2 123.2(2) . . ?
C42 C41 P2 119.0(2) . . ?
C43 C42 C41 121.2(3) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 119.0(3) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 120.7(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C41 C46 C45 120.9(3) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C1A Ru1A C9A 92.26(12) . . ?
C1A Ru1A C5A 98.09(12) . . ?
C9A Ru1A C5A 37.05(11) . . ?
C1A Ru1A C8A 120.17(11) . . ?
C9A Ru1A C8A 36.38(12) . . ?
C5A Ru1A C8A 61.27(12) . . ?
C1A Ru1A C6A 132.38(12) . . ?
C9A Ru1A C6A 61.21(11) . . ?
C5A Ru1A C6A 36.80(12) . . ?
C8A Ru1A C6A 60.85(11) . . ?
C1A Ru1A P1A 92.06(8) . . ?
C9A Ru1A P1A 127.34(9) . . ?
C5A Ru1A P1A 161.30(9) . . ?
C8A Ru1A P1A 100.04(8) . . ?
C6A Ru1A P1A 135.56(9) . . ?
C1A Ru1A C7A 153.38(11) . . ?
C9A Ru1A C7A 61.13(12) . . ?
C5A Ru1A C7A 61.26(12) . . ?
C8A Ru1A C7A 36.72(11) . . ?
C6A Ru1A C7A 36.27(11) . . ?
P1A Ru1A C7A 103.88(9) . . ?
C1A Ru1A P2A 90.48(8) . . ?
C9A Ru1A P2A 148.81(8) . . ?
C5A Ru1A P2A 111.86(8) . . ?
C8A Ru1A P2A 148.74(8) . . ?
C6A Ru1A P2A 94.83(8) . . ?
P1A Ru1A P2A 83.56(2) . . ?
C7A Ru1A P2A 112.12(8) . . ?
C11A P1A C21A 103.36(12) . . ?
C11A P1A C3A 105.63(13) . . ?
C21A P1A C3A 103.21(12) . . ?
C11A P1A Ru1A 114.20(9) . . ?
C21A P1A Ru1A 119.00(9) . . ?
C3A P1A Ru1A 110.12(9) . . ?
C31A P2A C41A 103.76(13) . . ?
C31A P2A C4A 108.38(12) . . ?
C41A P2A C4A 99.83(12) . . ?
C31A P2A Ru1A 113.59(8) . . ?
C41A P2A Ru1A 117.66(10) . . ?
C4A P2A Ru1A 112.33(9) . . ?
C1A N1A H1AA 117(2) . . ?
C1A N1A H1AB 121(3) . . ?
H1AA N1A H1AB 121(4) . . ?
N1A C1A C2A 110.4(2) . . ?
N1A C1A Ru1A 129.7(2) . . ?
C2A C1A Ru1A 119.8(2) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C4A C3A P1A 110.77(18) . . ?
C4A C3A H3AA 109.5 . . ?
P1A C3A H3AA 109.5 . . ?
C4A C3A H3AB 109.5 . . ?
P1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 108.1 . . ?
C3A C4A P2A 111.55(18) . . ?
C3A C4A H4AA 109.3 . . ?
P2A C4A H4AA 109.3 . . ?
C3A C4A H4AB 109.3 . . ?
P2A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 108 . . ?
C6A C5A C9A 107.0(3) . . ?
C6A C5A Ru1A 71.78(17) . . ?
C9A C5A Ru1A 71.24(16) . . ?
C6A C5A H5A 126.5 . . ?
C9A C5A H5A 126.5 . . ?
Ru1A C5A H5A 122.2 . . ?
C7A C6A C5A 108.8(3) . . ?
C7A C6A Ru1A 72.27(16) . . ?
C5A C6A Ru1A 71.42(17) . . ?
C7A C6A H6A 125.6 . . ?
C5A C6A H6A 125.6 . . ?
Ru1A C6A H6A 122.4 . . ?
C6A C7A C8A 107.5(3) . . ?
C6A C7A Ru1A 71.46(17) . . ?
C8A C7A Ru1A 71.14(17) . . ?
C6A C7A H7A 126.2 . . ?
C8A C7A H7A 126.2 . . ?
Ru1A C7A H7A 122.8 . . ?
C9A C8A C7A 108.4(3) . . ?
C9A C8A Ru1A 71.49(17) . . ?
C7A C8A Ru1A 72.14(16) . . ?
C9A C8A H8A 125.8 . . ?
C7A C8A H8A 125.8 . . ?
Ru1A C8A H8A 122.3 . . ?
C8A C9A C5A 108.2(3) . . ?
C8A C9A Ru1A 72.13(17) . . ?
C5A C9A Ru1A 71.71(16) . . ?
C8A C9A H9A 125.9 . . ?
C5A C9A H9A 125.9 . . ?
Ru1A C9A H9A 122 . . ?
C12A C11A C16A 118.5(3) . . ?
C12A C11A P1A 122.2(2) . . ?
C16A C11A P1A 119.0(2) . . ?
C13A C12A C11A 120.9(3) . . ?
C13A C12A H12A 119.5 . . ?
C11A C12A H12A 119.5 . . ?
C14A C13A C12A 120.0(3) . . ?
C14A C13A H13A 120 . . ?
C12A C13A H13A 120 . . ?
C13A C14A C15A 120.2(3) . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A H14A 119.9 . . ?
C14A C15A C16A 119.8(3) . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A H15A 120.1 . . ?
C15A C16A C11A 120.5(3) . . ?
C15A C16A H16A 119.8 . . ?
C11A C16A H16A 119.8 . . ?
C26A C21A C22A 118.9(3) . . ?
C26A C21A P1A 122.5(2) . . ?
C22A C21A P1A 118.5(2) . . ?
C21A C22A C23A 120.9(3) . . ?
C21A C22A H22A 119.5 . . ?
C23A C22A H22A 119.5 . . ?
C24A C23A C22A 119.4(3) . . ?
C24A C23A H23A 120.3 . . ?
C22A C23A H23A 120.3 . . ?
C23A C24A C25A 120.2(3) . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A H24A 119.9 . . ?
C24A C25A C26A 120.6(3) . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A H25A 119.7 . . ?
C25A C26A C21A 119.9(3) . . ?
C25A C26A H26A 120 . . ?
C21A C26A H26A 120 . . ?
C32A C31A C36A 118.8(2) . . ?
C32A C31A P2A 123.1(2) . . ?
C36A C31A P2A 117.7(2) . . ?
C33A C32A C31A 120.3(3) . . ?
C33A C32A H32A 119.9 . . ?
C31A C32A H32A 119.9 . . ?
C34A C33A C32A 120.2(3) . . ?
C34A C33A H33A 119.9 . . ?
C32A C33A H33A 119.9 . . ?
C33A C34A C35A 120.0(3) . . ?
C33A C34A H34A 120 . . ?
C35A C34A H34A 120 . . ?
C36A C35A C34A 119.8(3) . . ?
C36A C35A H35A 120.1 . . ?
C34A C35A H35A 120.1 . . ?
C35A C36A C31A 120.9(3) . . ?
C35A C36A H36A 119.6 . . ?
C31A C36A H36A 119.6 . . ?
C42A C41A C46A 119.3(3) . . ?
C42A C41A P2A 122.8(2) . . ?
C46A C41A P2A 117.6(2) . . ?
C41A C42A C43A 120.2(3) . . ?
C41A C42A H42A 119.9 . . ?
C43A C42A H42A 119.9 . . ?
C44A C43A C42A 120.0(4) . . ?
C44A C43A H43A 120 . . ?
C42A C43A H43A 120 . . ?
C45A C44A C43A 120.2(3) . . ?
C45A C44A H44A 119.9 . . ?
C43A C44A H44A 119.9 . . ?
C44A C45A C46A 120.4(4) . . ?
C44A C45A H45A 119.8 . . ?
C46A C45A H45A 119.8 . . ?
C45A C46A C41A 119.9(3) . . ?
C45A C46A H46A 120 . . ?
C41A C46A H46A 120 . . ?
F4 P3 F5 90.94(11) . . ?
F4 P3 F6 91.07(11) . . ?
F5 P3 F6 90.96(10) . . ?
F4 P3 F2 179.08(11) . . ?
F5 P3 F2 89.28(10) . . ?
F6 P3 F2 89.82(10) . . ?
F4 P3 F3 90.12(11) . . ?
F5 P3 F3 178.30(11) . . ?
F6 P3 F3 90.36(10) . . ?
F2 P3 F3 89.64(10) . . ?
F4 P3 F1 89.38(11) . . ?
F5 P3 F1 89.40(10) . . ?
F6 P3 F1 179.42(11) . . ?
F2 P3 F1 89.73(10) . . ?
F3 P3 F1 89.28(10) . . ?
F2A P3A F6A 90.53(10) . . ?
F2A P3A F4A 179.07(11) . . ?
F6A P3A F4A 90.39(10) . . ?
F2A P3A F5A 90.41(10) . . ?
F6A P3A F5A 90.27(10) . . ?
F4A P3A F5A 89.73(10) . . ?
F2A P3A F3A 89.75(10) . . ?
F6A P3A F3A 90.73(10) . . ?
F4A P3A F3A 90.10(10) . . ?
F5A P3A F3A 178.98(11) . . ?
F2A P3A F1A 89.85(10) . . ?
F6A P3A F1A 179.59(11) . . ?
F4A P3A F1A 89.24(10) . . ?
F5A P3A F1A 89.56(10) . . ?
F3A P3A F1A 89.44(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A F1 0.884(18) 2.259(19) 3.138(3) 172(3) 3_566
N1 H1A F5 0.884(18) 2.38(3) 2.864(3) 115(3) 3_566
C4 H4A F3 0.99 2.45 3.354(3) 152.5 2
N1A H1AA F1A 0.883(18) 2.12(2) 2.949(3) 156(3) .
N1A H1AA F3A 0.883(18) 2.54(4) 2.975(3) 111(3) .
C12A H12A F1A 0.95 2.55 3.420(3) 151.9 4_575
C22A H22A F2A 0.95 2.5 3.224(3) 132.8 3_666

