# 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_trans-NO2
_database_code_depnum_ccdc_archive 'CCDC 1040452'
_audit_update_record             
;
2015-08-25 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;

_audit_creation_date             2015-08-25T10:38:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
trans-NO2
;
_chemical_formula_moiety         'C36 H27 N5 O2 P Ru, F6 P, C2 H3 N'
_chemical_formula_sum            'C38 H30 F6 N6 O2 P2 Ru'
_chemical_formula_weight         879.69

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

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

_cell_length_a                   12.1909(17)
_cell_length_b                   11.9003(17)
_cell_length_c                   25.260(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.579(3)
_cell_angle_gamma                90
_cell_volume                     3613.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    120
_cell_measurement_theta_min      23.6
_cell_measurement_theta_max      21.2

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

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             1776
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_min  0.6527
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker Kappa Apex II CCD'
_diffrn_measurement_method       ω
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_number            19588
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.408
_diffrn_reflns_theta_max         26.729
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             7665
_reflns_number_gt                6144
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APEX2 v2014.11'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
Thermal ellipsoids of fluorine atoms of PF6 anion exhibited elongated shape
due to the rotational disorder of the PF6 molecule. 
The analysis with two disordered PF6 molecules was unsuccessful 
because of the severe disorder. 
Therefore, ISOR restraints have been applied to fluorine atoms. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+19.8725P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7665
_refine_ls_number_parameters     491
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1678
_refine_ls_wR_factor_gt          0.156
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.964
_refine_diff_density_min         -2.055
_refine_diff_density_rms         0.151

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.9124(3) 0.6519(3) 0.58964(15) 0.0111(6) Uani 1 d . .
N2 N 0.8260(3) 0.6423(3) 0.48926(15) 0.0096(8) Uani 1 d . .
N3 N 0.7925(3) 0.8504(3) 0.46111(15) 0.0099(8) Uani 1 d . .
N5 N 1.0122(3) 0.7953(3) 0.51891(15) 0.0111(6) Uani 1 d . .
O1 O 1.0299(3) 0.7864(3) 0.47380(15) 0.0237(8) Uani 1 d . .
O2 O 1.0886(3) 0.8029(3) 0.55824(15) 0.0222(8) Uani 1 d . .
P1 P 0.67861(10) 0.75993(10) 0.56489(4) 0.0088(2) Uani 1 d . .
Ru1 Ru 0.84625(3) 0.77650(3) 0.53556(2) 0.00768(13) Uani 1 d . .
C1 C 0.9678(4) 0.6647(4) 0.63973(18) 0.0141(10) Uani 1 d . .
H1 H 0.979 0.7386 0.6539 0.017 Uiso 1 calc . .
C2 C 1.0095(4) 0.5743(5) 0.67186(19) 0.0188(11) Uani 1 d . .
H2 H 1.0482 0.5862 0.7073 0.023 Uiso 1 calc . .
C3 C 0.9933(4) 0.4664(5) 0.6512(2) 0.0203(11) Uani 1 d . .
H3 H 1.0185 0.4031 0.6728 0.024 Uiso 1 calc . .
C4 C 0.9402(4) 0.4521(4) 0.5988(2) 0.0170(10) Uani 1 d . .
H4 H 0.9302 0.379 0.5836 0.02 Uiso 1 calc . .
C5 C 0.9017(4) 0.5455(4) 0.56868(18) 0.0109(9) Uani 1 d . .
C6 C 0.8512(4) 0.5399(4) 0.51128(18) 0.0106(9) Uani 1 d . .
C7 C 0.8343(4) 0.4440(4) 0.48018(19) 0.0146(10) Uani 1 d . .
H7 H 0.852 0.3721 0.4956 0.017 Uiso 1 calc . .
C8 C 0.7911(4) 0.4543(4) 0.4259(2) 0.0167(10) Uani 1 d . .
H8 H 0.7775 0.3891 0.404 0.02 Uiso 1 calc . .
C9 C 0.7677(4) 0.5604(4) 0.40367(19) 0.0162(10) Uani 1 d . .
H9 H 0.7398 0.5684 0.3665 0.019 Uiso 1 calc . .
C10 C 0.7857(4) 0.6545(4) 0.43641(18) 0.0120(9) Uani 1 d . .
C11 C 0.7683(4) 0.7731(4) 0.42020(18) 0.0116(9) Uani 1 d . .
C12 C 0.7325(4) 0.8068(5) 0.3678(2) 0.0180(10) Uani 1 d . .
H12 H 0.7139 0.7525 0.3402 0.022 Uiso 1 calc . .
C13 C 0.7236(4) 0.9215(5) 0.3556(2) 0.0211(11) Uani 1 d . .
H13 H 0.6987 0.946 0.3198 0.025 Uiso 1 calc . .
C14 C 0.7516(4) 0.9983(4) 0.3964(2) 0.0170(10) Uani 1 d . .
H14 H 0.7475 1.0766 0.389 0.02 Uiso 1 calc . .
C15 C 0.7859(4) 0.9597(4) 0.44856(19) 0.0131(9) Uani 1 d . .
H15 H 0.8053 1.0132 0.4764 0.016 Uiso 1 calc . .
C16 C 0.9434(4) 0.9936(4) 0.59059(18) 0.0138(9) Uani 1 d . .
H16 H 0.9953 0.9842 0.5667 0.017 Uiso 1 calc . .
C17 C 0.9588(4) 1.0852(4) 0.62604(19) 0.0154(10) Uani 1 d . .
H17 H 1.0201 1.1345 0.6262 0.018 Uiso 1 calc . .
C18 C 0.8850(4) 1.1026(4) 0.66024(19) 0.0166(10) Uani 1 d . .
H18 H 0.8941 1.1641 0.6846 0.02 Uiso 1 calc . .
C19 C 0.7941(4) 1.0272(4) 0.65887(18) 0.0129(9) Uani 1 d . .
C20 C 0.7142(4) 1.0401(4) 0.69291(18) 0.0155(10) Uani 1 d . .
H20 H 0.7199 1.1013 0.7174 0.019 Uiso 1 calc . .
C21 C 0.6287(4) 0.9652(4) 0.69098(19) 0.0166(10) Uani 1 d . .
H21 H 0.5767 0.9735 0.7149 0.02 Uiso 1 calc . .
C22 C 0.6169(4) 0.8758(4) 0.65380(18) 0.0156(10) Uani 1 d . .
H22 H 0.5562 0.8251 0.6524 0.019 Uiso 1 calc . .
C23 C 0.6927(4) 0.8614(4) 0.61955(17) 0.0105(9) Uani 1 d . .
C24 C 0.7846(4) 0.9361(4) 0.62210(17) 0.0102(9) Uani 1 d . .
C25 C 0.5412(4) 0.7926(4) 0.52666(18) 0.0113(9) Uani 1 d . .
C26 C 0.4453(4) 0.7625(4) 0.54738(19) 0.0127(9) Uani 1 d . .
H26 H 0.4517 0.7223 0.5803 0.015 Uiso 1 calc . .
C27 C 0.3406(4) 0.7918(4) 0.5195(2) 0.0148(10) Uani 1 d . .
H27 H 0.2757 0.7736 0.534 0.018 Uiso 1 calc . .
C28 C 0.3311(4) 0.8475(4) 0.47049(19) 0.0154(10) Uani 1 d . .
H28 H 0.2596 0.8655 0.4512 0.018 Uiso 1 calc . .
C29 C 0.4251(4) 0.8766(4) 0.4498(2) 0.0154(10) Uani 1 d . .
H29 H 0.4182 0.9147 0.4164 0.018 Uiso 1 calc . .
C30 C 0.5300(4) 0.8501(4) 0.47797(19) 0.0144(10) Uani 1 d . .
H30 H 0.5945 0.8713 0.4639 0.017 Uiso 1 calc . .
C31 C 0.6577(4) 0.6223(4) 0.59308(18) 0.0116(9) Uani 1 d . .
C32 C 0.6982(4) 0.5949(4) 0.64652(19) 0.0163(10) Uani 1 d . .
H32 H 0.7284 0.6517 0.6711 0.02 Uiso 1 calc . .
C33 C 0.6942(5) 0.4838(5) 0.66354(19) 0.0201(11) Uani 1 d . .
H33 H 0.7224 0.465 0.6998 0.024 Uiso 1 calc . .
C34 C 0.6494(4) 0.4006(4) 0.6281(2) 0.0195(11) Uani 1 d . .
H34 H 0.6472 0.325 0.64 0.023 Uiso 1 calc . .
C35 C 0.6078(4) 0.4275(4) 0.57526(19) 0.0153(10) Uani 1 d . .
H35 H 0.5755 0.3708 0.5511 0.018 Uiso 1 calc . .
C36 C 0.6133(4) 0.5375(4) 0.55766(18) 0.0125(9) Uani 1 d . .
H36 H 0.5865 0.5553 0.5211 0.015 Uiso 1 calc . .
C37 C 0.5488(6) 0.3410(6) 0.7443(2) 0.0322(14) Uani 1 d . .
C38 C 0.4665(6) 0.4310(6) 0.7328(3) 0.0433(17) Uani 1 d . .
H38A H 0.5006 0.5028 0.7455 0.065 Uiso 1 calc . .
H38B H 0.4034 0.4154 0.7512 0.065 Uiso 1 calc . .
H38C H 0.4404 0.4351 0.694 0.065 Uiso 1 calc . .
F1 F 0.4384(9) 0.6938(6) 0.6995(4) 0.158(3) Uani 1 d . .
F2 F 0.2899(5) 0.6220(5) 0.7242(3) 0.087(2) Uani 1 d . .
F3 F 0.4030(6) 0.7254(6) 0.7755(3) 0.111(2) Uani 1 d . .
F4 F 0.3867(3) 0.8661(3) 0.7144(2) 0.0547(12) Uani 1 d . .
F5 F 0.2351(7) 0.7892(7) 0.7379(4) 0.131(3) Uani 1 d . .
F6 F 0.2726(9) 0.7590(6) 0.6637(3) 0.165(4) Uani 1 d . .
N4 N 0.8618(3) 0.9194(3) 0.58794(14) 0.0098(8) Uani 1 d . .
N6 N 0.6140(6) 0.2724(5) 0.7536(2) 0.0491(17) Uani 1 d . .
P2 P 0.33691(13) 0.74539(13) 0.71973(6) 0.0246(3) 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
N1 C1 1.340(6) . ?
N1 C5 1.371(6) . ?
N1 Ru1 2.085(4) . ?
N2 C10 1.351(6) . ?
N2 C6 1.354(6) . ?
N2 Ru1 1.971(4) . ?
N3 C15 1.337(6) . ?
N3 C11 1.378(6) . ?
N3 Ru1 2.081(4) . ?
N5 O1 1.199(5) . ?
N5 O2 1.246(5) . ?
N5 Ru1 2.146(4) . ?
P1 C31 1.821(5) . ?
P1 C23 1.821(5) . ?
P1 C25 1.831(5) . ?
P1 Ru1 2.2952(12) . ?
Ru1 N4 2.143(4) . ?
C1 C2 1.392(7) . ?
C1 H1 0.95 . ?
C2 C3 1.388(8) . ?
C2 H2 0.95 . ?
C3 C4 1.385(7) . ?
C3 H3 0.95 . ?
C4 C5 1.383(7) . ?
C4 H4 0.95 . ?
C5 C6 1.479(6) . ?
C6 C7 1.381(7) . ?
C7 C8 1.391(7) . ?
C7 H7 0.95 . ?
C8 C9 1.392(7) . ?
C8 H8 0.95 . ?
C9 C10 1.388(7) . ?
C9 H9 0.95 . ?
C10 C11 1.475(7) . ?
C11 C12 1.384(7) . ?
C12 C13 1.399(7) . ?
C12 H12 0.95 . ?
C13 C14 1.376(8) . ?
C13 H13 0.95 . ?
C14 C15 1.394(7) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 N4 1.324(6) . ?
C16 C17 1.403(7) . ?
C16 H16 0.95 . ?
C17 C18 1.363(7) . ?
C17 H17 0.95 . ?
C18 C19 1.422(7) . ?
C18 H18 0.95 . ?
C19 C20 1.411(7) . ?
C19 C24 1.419(6) . ?
C20 C21 1.366(7) . ?
C20 H20 0.95 . ?
C21 C22 1.411(7) . ?
C21 H21 0.95 . ?
C22 C23 1.378(6) . ?
C22 H22 0.95 . ?
C23 C24 1.423(6) . ?
C24 N4 1.393(6) . ?
C25 C30 1.394(7) . ?
C25 C26 1.404(6) . ?
C26 C27 1.395(7) . ?
C26 H26 0.95 . ?
C27 C28 1.392(7) . ?
C27 H27 0.95 . ?
C28 C29 1.380(7) . ?
C28 H28 0.95 . ?
C29 C30 1.392(7) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C36 1.397(7) . ?
C31 C32 1.397(7) . ?
C32 C33 1.393(7) . ?
C32 H32 0.95 . ?
C33 C34 1.385(7) . ?
C33 H33 0.95 . ?
C34 C35 1.384(7) . ?
C34 H34 0.95 . ?
C35 C36 1.388(7) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 N6 1.136(9) . ?
C37 C38 1.464(10) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
F1 P2 1.543(7) . ?
F2 P2 1.586(5) . ?
F3 P2 1.520(6) . ?
F4 P2 1.574(4) . ?
F5 P2 1.487(8) . ?
F6 P2 1.507(6) . ?

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 N1 C5 118.1(4) . . ?
C1 N1 Ru1 128.1(3) . . ?
C5 N1 Ru1 113.7(3) . . ?
C10 N2 C6 121.5(4) . . ?
C10 N2 Ru1 119.2(3) . . ?
C6 N2 Ru1 119.2(3) . . ?
C15 N3 C11 118.3(4) . . ?
C15 N3 Ru1 128.5(3) . . ?
C11 N3 Ru1 113.0(3) . . ?
O1 N5 O2 122.4(4) . . ?
O1 N5 Ru1 120.1(3) . . ?
O2 N5 Ru1 117.0(3) . . ?
C31 P1 C23 107.6(2) . . ?
C31 P1 C25 102.8(2) . . ?
C23 P1 C25 102.8(2) . . ?
C31 P1 Ru1 113.18(15) . . ?
C23 P1 Ru1 102.17(15) . . ?
C25 P1 Ru1 126.68(16) . . ?
N2 Ru1 N3 79.43(15) . . ?
N2 Ru1 N1 79.00(16) . . ?
N3 Ru1 N1 157.20(15) . . ?
N2 Ru1 N4 177.11(15) . . ?
N3 Ru1 N4 101.83(15) . . ?
N1 Ru1 N4 100.07(15) . . ?
N2 Ru1 N5 89.86(15) . . ?
N3 Ru1 N5 86.79(14) . . ?
N1 Ru1 N5 85.88(15) . . ?
N4 Ru1 N5 92.80(14) . . ?
N2 Ru1 P1 95.24(11) . . ?
N3 Ru1 P1 99.49(10) . . ?
N1 Ru1 P1 89.74(11) . . ?
N4 Ru1 P1 82.00(11) . . ?
N5 Ru1 P1 172.53(10) . . ?
N1 C1 C2 122.7(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 C6 114.7(4) . . ?
C4 C5 C6 123.4(4) . . ?
N2 C6 C7 120.5(4) . . ?
N2 C6 C5 113.0(4) . . ?
C7 C6 C5 126.4(4) . . ?
C6 C7 C8 119.0(5) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 119.8(4) . . ?
N2 C10 C11 112.9(4) . . ?
C9 C10 C11 127.3(4) . . ?
N3 C11 C12 121.2(5) . . ?
N3 C11 C10 115.3(4) . . ?
C12 C11 C10 123.5(4) . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.2(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 122.8(5) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N4 C16 C17 124.8(4) . . ?
N4 C16 H16 117.6 . . ?
C17 C16 H16 117.6 . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C24 119.5(4) . . ?
C20 C19 C18 122.0(4) . . ?
C24 C19 C18 118.4(4) . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 P1 124.7(4) . . ?
C24 C23 P1 115.0(3) . . ?
N4 C24 C19 121.7(4) . . ?
N4 C24 C23 119.4(4) . . ?
C19 C24 C23 119.0(4) . . ?
C30 C25 C26 119.3(4) . . ?
C30 C25 P1 121.0(4) . . ?
C26 C25 P1 119.6(4) . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 H29 120 . . ?
C30 C29 H29 120 . . ?
C29 C30 C25 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C36 C31 C32 119.2(4) . . ?
C36 C31 P1 117.6(3) . . ?
C32 C31 P1 122.5(4) . . ?
C33 C32 C31 119.6(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.7(4) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
N6 C37 C38 178.9(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C16 N4 C24 116.9(4) . . ?
C16 N4 Ru1 123.3(3) . . ?
C24 N4 Ru1 119.8(3) . . ?
F5 P2 F6 85.5(6) . . ?
F5 P2 F3 96.3(5) . . ?
F6 P2 F3 177.0(5) . . ?
F5 P2 F1 176.6(6) . . ?
F6 P2 F1 93.0(7) . . ?
F3 P2 F1 85.1(6) . . ?
F5 P2 F4 93.4(4) . . ?
F6 P2 F4 88.3(3) . . ?
F3 P2 F4 94.0(3) . . ?
F1 P2 F4 89.6(3) . . ?
F5 P2 F2 88.4(4) . . ?
F6 P2 F2 91.6(3) . . ?
F3 P2 F2 86.1(3) . . ?
F1 P2 F2 88.5(4) . . ?
F4 P2 F2 178.1(3) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_common            trans-NO2
####################################################################### 
# 
# 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_cis-NO2'
_database_code_depnum_ccdc_archive 'CCDC 1040453'
_audit_update_record             
;
2015-08-25 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;

_audit_creation_date             2015-08-24T17:17:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
cis-NO2'
;
_chemical_formula_moiety         'C36 H27 N5 O2 P Ru C24 H20 B C H1.5 N0.5'
_chemical_formula_sum            'C61 H48.50 B N5.50 O2 P Ru'
_chemical_formula_weight         1033.4
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   10.2764(2)
_cell_length_b                   21.2343(4)
_cell_length_c                   24.3802(4)
_cell_angle_alpha                77.0060(10)
_cell_angle_beta                 78.9530(10)
_cell_angle_gamma                74.9360(10)
_cell_volume                     4955.30(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    43118
_cell_measurement_theta_min      2.995
_cell_measurement_theta_max      27.455
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2132
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.4
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1955)'
_exptl_absorpt_correction_T_min  0.8809
_exptl_absorpt_correction_T_max  1.0000

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

_diffrn_source                   'rotating anode'
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_radiation_monochromator  confocal
_diffrn_detector                 'curved image-plate'
_diffrn_orient_matrix_type       fs_process
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_number            49131
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.996
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_number_total             22500
_reflns_number_gt                19876
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_cell_refinement       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO (Rigaku)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+5.4606P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         22500
_refine_ls_number_parameters     1289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.094

#----------------------------------------------------------------------------#
#                   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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

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
N1 N 1.12211(18) 0.48904(9) 0.66551(8) 0.0154(4) Uani 1 d . .
N2 N 1.14622(18) 0.36776(9) 0.72164(8) 0.0157(4) Uani 1 d . .
N3 N 1.07059(18) 0.37996(9) 0.82771(8) 0.0166(4) Uani 1 d . .
N4 N 1.26527(18) 0.46734(9) 0.75712(8) 0.0162(4) Uani 1 d . .
N5 N 0.88741(19) 0.44057(9) 0.74475(8) 0.0178(4) Uani 1 d . .
N6 N 0.90649(18) 0.17894(9) 0.70487(8) 0.0167(4) Uani 1 d . .
N7 N 0.84030(18) 0.15106(9) 0.81505(8) 0.0162(4) Uani 1 d . .
N8 N 0.90662(18) 0.02209(9) 0.84125(8) 0.0163(4) Uani 1 d . .
N9 N 0.74675(18) 0.06293(9) 0.75122(8) 0.0162(4) Uani 1 d . .
N10 N 1.10848(18) 0.10027(9) 0.77324(8) 0.0163(4) Uani 1 d . .
N11 N 1.3786(6) 0.4889(3) 0.8993(3) 0.1110(18) Uani 1 d . .
O1 O 0.85581(17) 0.44581(9) 0.69661(7) 0.0233(3) Uani 1 d . .
O2 O 0.80523(18) 0.42388(10) 0.78717(8) 0.0307(4) Uani 1 d . .
O3 O 1.20538(16) 0.09997(9) 0.73324(8) 0.0233(3) Uani 1 d . .
O4 O 1.12507(17) 0.11182(9) 0.81933(7) 0.0231(3) Uani 1 d . .
P1 P 0.99747(5) 0.55130(3) 0.78475(2) 0.01435(11) Uani 1 d . .
P2 P 1.02672(5) 0.01143(3) 0.70232(2) 0.01486(11) Uani 1 d . .
Ru1 Ru 1.07287(2) 0.45235(2) 0.75280(2) 0.01326(5) Uani 1 d . .
Ru2 Ru 0.92831(2) 0.08584(2) 0.76221(2) 0.01349(5) Uani 1 d . .
B1 B 0.5508(3) 0.26761(13) 0.48570(11) 0.0203(5) Uani 1 d . .
B2 B 0.5415(3) -0.19665(13) 0.94863(11) 0.0189(5) Uani 1 d . .
C1 C 1.1259(2) 0.55157(11) 0.63915(10) 0.0182(4) Uani 1 d . .
H1 H 1.0919 0.5861 0.6606 0.022 Uiso 1 calc . .
C2 C 1.1771(3) 0.56836(12) 0.58192(10) 0.0232(5) Uani 1 d . .
H2 H 1.1781 0.6132 0.5651 0.028 Uiso 1 calc . .
C3 C 1.2261(3) 0.51906(13) 0.55006(11) 0.0265(5) Uani 1 d . .
H3 H 1.2605 0.5294 0.5109 0.032 Uiso 1 calc . .
C4 C 1.2245(3) 0.45387(12) 0.57624(10) 0.0232(5) Uani 1 d . .
H4 H 1.2579 0.4191 0.5551 0.028 Uiso 1 calc . .
C5 C 1.1738(2) 0.44003(11) 0.63357(10) 0.0177(4) Uani 1 d . .
C6 C 1.1792(2) 0.37143(11) 0.66515(10) 0.0178(4) Uani 1 d . .
C7 C 1.2170(2) 0.31407(12) 0.64186(10) 0.0205(4) Uani 1 d . .
H7 H 1.2392 0.3164 0.6019 0.025 Uiso 1 calc . .
C8 C 1.2215(2) 0.25332(12) 0.67855(11) 0.0216(5) Uani 1 d . .
H8 H 1.2483 0.2135 0.6636 0.026 Uiso 1 calc . .
C9 C 1.1873(2) 0.25027(11) 0.73682(11) 0.0206(5) Uani 1 d . .
H9 H 1.1906 0.2087 0.7619 0.025 Uiso 1 calc . .
C10 C 1.1481(2) 0.30914(11) 0.75780(10) 0.0171(4) Uani 1 d . .
C11 C 1.1063(2) 0.31605(11) 0.81804(10) 0.0177(4) Uani 1 d . .
C12 C 1.1041(2) 0.26171(12) 0.86194(11) 0.0223(5) Uani 1 d . .
H12 H 1.1259 0.2181 0.8538 0.027 Uiso 1 calc . .
C13 C 1.0699(3) 0.27154(12) 0.91774(11) 0.0265(5) Uani 1 d . .
H13 H 1.0692 0.2349 0.9484 0.032 Uiso 1 calc . .
C14 C 1.0368(3) 0.33571(13) 0.92779(11) 0.0264(5) Uani 1 d . .
H14 H 1.0142 0.3438 0.9656 0.032 Uiso 1 calc . .
C15 C 1.0370(2) 0.38824(12) 0.88217(10) 0.0222(5) Uani 1 d . .
H15 H 1.0122 0.4321 0.8897 0.027 Uiso 1 calc . .
C16 C 1.3795(2) 0.42165(12) 0.74933(11) 0.0221(5) Uani 1 d . .
H16 H 1.3724 0.3781 0.7489 0.027 Uiso 1 calc . .
C17 C 1.5104(2) 0.43390(14) 0.74174(12) 0.0287(5) Uani 1 d . .
H17 H 1.5887 0.399 0.7372 0.034 Uiso 1 calc . .
C18 C 1.5239(2) 0.49634(14) 0.74087(11) 0.0267(5) Uani 1 d . .
H18 H 1.6115 0.5058 0.7342 0.032 Uiso 1 calc . .
C19 C 1.4060(2) 0.54666(12) 0.74995(10) 0.0213(5) Uani 1 d . .
C20 C 1.4113(3) 0.61192(13) 0.75152(11) 0.0260(5) Uani 1 d . .
H20 H 1.4969 0.6237 0.7445 0.031 Uiso 1 calc . .
C21 C 1.2953(3) 0.65838(12) 0.76295(11) 0.0267(5) Uani 1 d . .
H21 H 1.3005 0.7021 0.7639 0.032 Uiso 1 calc . .
C22 C 1.1678(2) 0.64174(12) 0.77340(10) 0.0220(5) Uani 1 d . .
H22 H 1.088 0.6742 0.7824 0.026 Uiso 1 calc . .
C23 C 1.1565(2) 0.57930(11) 0.77078(9) 0.0170(4) Uani 1 d . .
C24 C 1.2769(2) 0.53042(11) 0.75916(9) 0.0165(4) Uani 1 d . .
C25 C 0.8718(2) 0.61884(11) 0.74968(9) 0.0161(4) Uani 1 d . .
C26 C 0.8199(2) 0.60994(11) 0.70364(10) 0.0177(4) Uani 1 d . .
H26 H 0.8495 0.5688 0.6908 0.021 Uiso 1 calc . .
C27 C 0.7249(2) 0.66115(12) 0.67642(10) 0.0194(4) Uani 1 d . .
H27 H 0.6905 0.6549 0.645 0.023 Uiso 1 calc . .
C28 C 0.6807(2) 0.72118(12) 0.69526(10) 0.0203(4) Uani 1 d . .
H28 H 0.6165 0.7562 0.6766 0.024 Uiso 1 calc . .
C29 C 0.7306(2) 0.73009(11) 0.74164(10) 0.0208(5) Uani 1 d . .
H29 H 0.7 0.7712 0.7545 0.025 Uiso 1 calc . .
C30 C 0.8245(2) 0.67951(11) 0.76907(10) 0.0184(4) Uani 1 d . .
H30 H 0.857 0.6858 0.801 0.022 Uiso 1 calc . .
C31 C 0.9385(2) 0.55876(11) 0.85931(10) 0.0199(4) Uani 1 d . .
C32 C 0.8016(3) 0.56289(14) 0.88094(11) 0.0290(5) Uani 1 d . .
H32 H 0.7397 0.5612 0.8572 0.035 Uiso 1 calc . .
C33 C 0.7551(3) 0.56954(15) 0.93743(12) 0.0382(7) Uani 1 d . .
H33 H 0.6615 0.5725 0.952 0.046 Uiso 1 calc . .
C34 C 0.8440(3) 0.57179(15) 0.97221(12) 0.0391(7) Uani 1 d . .
H34 H 0.8115 0.5768 1.0105 0.047 Uiso 1 calc . .
C35 C 0.9801(3) 0.56676(14) 0.95148(11) 0.0337(6) Uani 1 d . .
H35 H 1.0414 0.5677 0.9757 0.04 Uiso 1 calc . .
C36 C 1.0281(3) 0.56029(12) 0.89507(11) 0.0253(5) Uani 1 d . .
H36 H 1.122 0.5569 0.881 0.03 Uiso 1 calc . .
C37 C 0.9401(2) 0.19233(12) 0.64816(10) 0.0208(5) Uani 1 d . .
H37 H 0.9706 0.1562 0.6284 0.025 Uiso 1 calc . .
C38 C 0.9326(2) 0.25655(12) 0.61659(11) 0.0234(5) Uani 1 d . .
H38 H 0.958 0.2635 0.5765 0.028 Uiso 1 calc . .
C39 C 0.8878(2) 0.30979(12) 0.64455(11) 0.0235(5) Uani 1 d . .
H39 H 0.8828 0.3539 0.6242 0.028 Uiso 1 calc . .
C40 C 0.8505(2) 0.29729(11) 0.70287(11) 0.0209(5) Uani 1 d . .
H40 H 0.8184 0.333 0.723 0.025 Uiso 1 calc . .
C41 C 0.8601(2) 0.23233(11) 0.73190(10) 0.0184(4) Uani 1 d . .
C42 C 0.8248(2) 0.21650(11) 0.79415(10) 0.0183(4) Uani 1 d . .
C43 C 0.7834(2) 0.26222(12) 0.83064(11) 0.0226(5) Uani 1 d . .
H43 H 0.7709 0.3085 0.8161 0.027 Uiso 1 calc . .
C44 C 0.7607(2) 0.23860(13) 0.88866(11) 0.0251(5) Uani 1 d . .
H44 H 0.7317 0.269 0.9142 0.03 Uiso 1 calc . .
C45 C 0.7801(2) 0.17100(12) 0.90967(10) 0.0232(5) Uani 1 d . .
H45 H 0.7647 0.1547 0.9494 0.028 Uiso 1 calc . .
C46 C 0.8224(2) 0.12764(12) 0.87140(10) 0.0186(4) Uani 1 d . .
C47 C 0.8527(2) 0.05460(11) 0.88603(10) 0.0188(4) Uani 1 d . .
C48 C 0.8248(3) 0.02098(13) 0.94117(10) 0.0250(5) Uani 1 d . .
H48 H 0.7863 0.0449 0.9712 0.03 Uiso 1 calc . .
C49 C 0.8535(3) -0.04774(13) 0.95201(11) 0.0271(5) Uani 1 d . .
H49 H 0.8385 -0.0716 0.9897 0.033 Uiso 1 calc . .
C50 C 0.9044(3) -0.08103(12) 0.90704(10) 0.0240(5) Uani 1 d . .
H50 H 0.9226 -0.1281 0.9132 0.029 Uiso 1 calc . .
C51 C 0.9283(2) -0.04453(11) 0.85276(10) 0.0186(4) Uani 1 d . .
H51 H 0.9618 -0.0678 0.8221 0.022 Uiso 1 calc . .
C52 C 0.6248(2) 0.09312(12) 0.77380(10) 0.0200(4) Uani 1 d . .
H52 H 0.6194 0.1292 0.7917 0.024 Uiso 1 calc . .
C53 C 0.5029(2) 0.07506(13) 0.77289(11) 0.0242(5) Uani 1 d . .
H53 H 0.4184 0.0989 0.7895 0.029 Uiso 1 calc . .
C54 C 0.5075(2) 0.02305(13) 0.74793(11) 0.0250(5) Uani 1 d . .
H54 H 0.4263 0.0101 0.7469 0.03 Uiso 1 calc . .
C55 C 0.6351(2) -0.01146(12) 0.72349(10) 0.0211(5) Uani 1 d . .
C56 C 0.6477(3) -0.06610(13) 0.69694(11) 0.0268(5) Uani 1 d . .
H56 H 0.5686 -0.0803 0.695 0.032 Uiso 1 calc . .
C57 C 0.7725(3) -0.09852(13) 0.67407(11) 0.0261(5) Uani 1 d . .
H57 H 0.7798 -0.1355 0.6569 0.031 Uiso 1 calc . .
C58 C 0.8907(2) -0.07722(12) 0.67595(10) 0.0224(5) Uani 1 d . .
H58 H 0.9768 -0.1 0.6597 0.027 Uiso 1 calc . .
C59 C 0.8832(2) -0.02402(11) 0.70093(9) 0.0176(4) Uani 1 d . .
C60 C 0.7539(2) 0.00958(11) 0.72559(9) 0.0171(4) Uani 1 d . .
C61 C 1.0792(2) 0.04065(11) 0.62672(10) 0.0185(4) Uani 1 d . .
C62 C 1.2015(2) 0.06182(12) 0.61103(10) 0.0230(5) Uani 1 d . .
H62 H 1.2602 0.0552 0.6386 0.028 Uiso 1 calc . .
C63 C 1.2379(3) 0.09241(13) 0.55550(11) 0.0279(5) Uani 1 d . .
H63 H 1.3208 0.1069 0.5452 0.034 Uiso 1 calc . .
C64 C 1.1527(3) 0.10175(13) 0.51518(11) 0.0317(6) Uani 1 d . .
H64 H 1.1773 0.1228 0.4772 0.038 Uiso 1 calc . .
C65 C 1.0318(3) 0.08053(14) 0.53000(11) 0.0304(6) Uani 1 d . .
H65 H 0.9741 0.0868 0.5022 0.037 Uiso 1 calc . .
C66 C 0.9947(3) 0.05002(12) 0.58578(10) 0.0240(5) Uani 1 d . .
H66 H 0.9117 0.0356 0.5959 0.029 Uiso 1 calc . .
C67 C 1.1686(2) -0.05871(11) 0.71977(9) 0.0167(4) Uani 1 d . .
C68 C 1.2264(2) -0.10353(12) 0.68289(10) 0.0207(4) Uani 1 d . .
H68 H 1.1976 -0.0955 0.6467 0.025 Uiso 1 calc . .
C69 C 1.3257(2) -0.15978(12) 0.69880(11) 0.0226(5) Uani 1 d . .
H69 H 1.3631 -0.1906 0.6739 0.027 Uiso 1 calc . .
C70 C 1.3704(2) -0.17094(12) 0.75124(11) 0.0225(5) Uani 1 d . .
H70 H 1.4364 -0.2101 0.7626 0.027 Uiso 1 calc . .
C71 C 1.3190(2) -0.12508(12) 0.78698(10) 0.0224(5) Uani 1 d . .
H71 H 1.3524 -0.1319 0.8221 0.027 Uiso 1 calc . .
C72 C 1.2184(2) -0.06893(11) 0.77129(10) 0.0190(4) Uani 1 d . .
H72 H 1.1836 -0.0375 0.7957 0.023 Uiso 1 calc . .
C73 C 0.5367(2) 0.19614(12) 0.47438(10) 0.0223(5) Uani 1 d . .
C74 C 0.4464(3) 0.18977(12) 0.44091(10) 0.0231(5) Uani 1 d . .
H74 H 0.3811 0.2281 0.4273 0.028 Uiso 1 calc . .
C75 C 0.4481(3) 0.12937(13) 0.42672(11) 0.0280(5) Uani 1 d . .
H75 H 0.3856 0.1276 0.4033 0.034 Uiso 1 calc . .
C76 C 0.5397(3) 0.07234(14) 0.44639(12) 0.0326(6) Uani 1 d . .
H76 H 0.54 0.0311 0.4373 0.039 Uiso 1 calc . .
C77 C 0.6312(3) 0.07643(14) 0.47977(14) 0.0358(6) Uani 1 d . .
H77 H 0.6948 0.0376 0.4939 0.043 Uiso 1 calc . .
C78 C 0.6304(3) 0.13695(13) 0.49261(13) 0.0304(6) Uani 1 d . .
H78 H 0.6959 0.1386 0.5147 0.036 Uiso 1 calc . .
C79 C 0.4285(2) 0.32953(12) 0.46243(10) 0.0218(5) Uani 1 d . .
C80 C 0.4491(3) 0.38996(13) 0.42827(11) 0.0282(5) Uani 1 d . .
H80 H 0.5396 0.3951 0.4151 0.034 Uiso 1 calc . .
C81 C 0.3406(3) 0.44295(13) 0.41288(12) 0.0347(6) Uani 1 d . .
H81 H 0.3586 0.483 0.3897 0.042 Uiso 1 calc . .
C82 C 0.2077(3) 0.43718(14) 0.43119(12) 0.0348(6) Uani 1 d . .
H82 H 0.1342 0.473 0.4207 0.042 Uiso 1 calc . .
C83 C 0.1829(3) 0.37843(15) 0.46518(12) 0.0313(6) Uani 1 d . .
H83 H 0.092 0.3738 0.478 0.038 Uiso 1 calc . .
C84 C 0.2912(3) 0.32644(13) 0.48048(11) 0.0251(5) Uani 1 d . .
H84 H 0.2718 0.287 0.5042 0.03 Uiso 1 calc . .
C85 C 0.5448(2) 0.26974(13) 0.55328(10) 0.0227(5) Uani 1 d . .
C86 C 0.5484(2) 0.32948(14) 0.56830(11) 0.0268(5) Uani 1 d . .
H86 H 0.5489 0.3677 0.5392 0.032 Uiso 1 calc . .
C87 C 0.5513(3) 0.33521(17) 0.62390(12) 0.0353(6) Uani 1 d . .
H87 H 0.5534 0.3766 0.6321 0.042 Uiso 1 calc . .
C88 C 0.5513(3) 0.28062(19) 0.66694(12) 0.0402(8) Uani 1 d . .
H88 H 0.5544 0.2839 0.7049 0.048 Uiso 1 calc . .
C89 C 0.5465(3) 0.22111(18) 0.65430(12) 0.0402(7) Uani 1 d . .
H89 H 0.5462 0.1833 0.6838 0.048 Uiso 1 calc . .
C90 C 0.5421(3) 0.21590(15) 0.59843(12) 0.0308(6) Uani 1 d . .
H90 H 0.5372 0.1746 0.591 0.037 Uiso 1 calc . .
C91 C 0.7048(2) 0.27219(11) 0.45267(10) 0.0207(5) Uani 1 d . .
C92 C 0.7360(3) 0.27954(13) 0.39313(11) 0.0276(5) Uani 1 d . .
H92 H 0.6639 0.289 0.3712 0.033 Uiso 1 calc . .
C93 C 0.8689(3) 0.27346(14) 0.36536(12) 0.0333(6) Uani 1 d . .
H93 H 0.886 0.2778 0.3251 0.04 Uiso 1 calc . .
C94 C 0.9770(3) 0.26106(13) 0.39586(12) 0.0318(6) Uani 1 d . .
H94 H 1.0677 0.2573 0.3768 0.038 Uiso 1 calc . .
C95 C 0.9499(3) 0.25429(13) 0.45441(12) 0.0278(5) Uani 1 d . .
H95 H 1.0224 0.246 0.476 0.033 Uiso 1 calc . .
C96 C 0.8163(2) 0.25959(12) 0.48193(10) 0.0225(5) Uani 1 d . .
H96 H 0.8003 0.2544 0.5222 0.027 Uiso 1 calc . .
C97 C 0.4548(2) -0.11910(12) 0.93473(10) 0.0204(5) Uani 1 d . .
C98 C 0.5186(3) -0.06712(12) 0.93215(11) 0.0252(5) Uani 1 d . .
H98 H 0.6108 -0.0781 0.9386 0.03 Uiso 1 calc . .
C99 C 0.4532(3) -0.00045(13) 0.92056(11) 0.0310(6) Uani 1 d . .
H99 H 0.5006 0.0328 0.9196 0.037 Uiso 1 calc . .
C100 C 0.3194(3) 0.01770(14) 0.91040(11) 0.0317(6) Uani 1 d . .
H100 H 0.2744 0.0632 0.9021 0.038 Uiso 1 calc . .
C101 C 0.2525(3) -0.03166(14) 0.91262(11) 0.0305(6) Uani 1 d . .
H101 H 0.1606 -0.02 0.9057 0.037 Uiso 1 calc . .
C102 C 0.3186(3) -0.09861(13) 0.92492(10) 0.0250(5) Uani 1 d . .
H102 H 0.2695 -0.1314 0.9267 0.03 Uiso 1 calc . .
C103 C 0.5544(2) -0.21840(12) 1.01734(10) 0.0197(4) Uani 1 d . .
C104 C 0.5733(2) -0.28504(12) 1.04566(11) 0.0236(5) Uani 1 d . .
H104 H 0.5798 -0.3183 1.0243 0.028 Uiso 1 calc . .
C105 C 0.5828(3) -0.30424(14) 1.10361(11) 0.0284(5) Uani 1 d . .
H105 H 0.5947 -0.3498 1.1209 0.034 Uiso 1 calc . .
C106 C 0.5748(3) -0.25702(15) 1.13603(11) 0.0287(5) Uani 1 d . .
H106 H 0.5788 -0.2696 1.1757 0.034 Uiso 1 calc . .
C107 C 0.5609(3) -0.19122(14) 1.10946(11) 0.0270(5) Uani 1 d . .
H107 H 0.5585 -0.1585 1.1308 0.032 Uiso 1 calc . .
C108 C 0.5505(2) -0.17277(13) 1.05162(10) 0.0228(5) Uani 1 d . .
H108 H 0.5402 -0.1272 1.0346 0.027 Uiso 1 calc . .
C109 C 0.4668(2) -0.24750(12) 0.93124(10) 0.0210(5) Uani 1 d . .
C110 C 0.5209(3) -0.28302(13) 0.88714(12) 0.0266(5) Uani 1 d . .
H110 H 0.6053 -0.2771 0.8652 0.032 Uiso 1 calc . .
C111 C 0.4565(3) -0.32675(15) 0.87398(14) 0.0365(6) Uani 1 d . .
H111 H 0.4971 -0.3496 0.8434 0.044 Uiso 1 calc . .
C112 C 0.3339(3) -0.33719(16) 0.90498(14) 0.0403(7) Uani 1 d . .
H112 H 0.2901 -0.3672 0.8962 0.048 Uiso 1 calc . .
C113 C 0.2764(3) -0.30303(17) 0.94889(13) 0.0399(7) Uani 1 d . .
H113 H 0.1925 -0.3097 0.9708 0.048 Uiso 1 calc . .
C114 C 0.3412(3) -0.25893(15) 0.96113(11) 0.0313(6) Uani 1 d . .
H114 H 0.2986 -0.2354 0.9911 0.038 Uiso 1 calc . .
C115 C 0.6950(2) -0.20301(11) 0.91127(10) 0.0195(4) Uani 1 d . .
C116 C 0.7150(3) -0.16743(13) 0.85536(11) 0.0243(5) Uani 1 d . .
H116 H 0.6391 -0.1375 0.8399 0.029 Uiso 1 calc . .
C117 C 0.8425(3) -0.17460(13) 0.82193(11) 0.0276(5) Uani 1 d . .
H117 H 0.8519 -0.1496 0.7844 0.033 Uiso 1 calc . .
C118 C 0.9553(3) -0.21796(13) 0.84304(12) 0.0298(6) Uani 1 d . .
H118 H 1.0426 -0.2222 0.8207 0.036 Uiso 1 calc . .
C119 C 0.9385(3) -0.25510(13) 0.89743(13) 0.0304(6) Uani 1 d . .
H119 H 1.0142 -0.2861 0.9121 0.036 Uiso 1 calc . .
C120 C 0.8108(3) -0.24716(12) 0.93064(11) 0.0247(5) Uani 1 d . .
H120 H 0.8021 -0.2728 0.9679 0.03 Uiso 1 calc . .
C121 C 1.4877(5) 0.4639(2) 0.9063(2) 0.0631(10) Uani 1 d . .
C122 C 1.6148(5) 0.4269(2) 0.9229(2) 0.0728(13) Uani 1 d . .
H12A H 1.6499 0.4529 0.9428 0.109 Uiso 1 calc . .
H12B H 1.6795 0.417 0.8891 0.109 Uiso 1 calc . .
H12C H 1.6027 0.3853 0.9483 0.109 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   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
N1 C1 1.346(3) . ?
N1 C5 1.375(3) . ?
N1 Ru1 2.1067(18) . ?
N2 C6 1.343(3) . ?
N2 C10 1.352(3) . ?
N2 Ru1 2.0153(18) . ?
N3 C15 1.346(3) . ?
N3 C11 1.373(3) . ?
N3 Ru1 2.1068(18) . ?
N4 C16 1.327(3) . ?
N4 C24 1.388(3) . ?
N4 Ru1 2.1080(18) . ?
N5 O1 1.251(3) . ?
N5 O2 1.251(3) . ?
N5 Ru1 2.0363(18) . ?
N6 C37 1.343(3) . ?
N6 C41 1.372(3) . ?
N6 Ru2 2.1354(19) . ?
N7 C46 1.346(3) . ?
N7 C42 1.347(3) . ?
N7 Ru2 2.0248(19) . ?
N8 C51 1.346(3) . ?
N8 C47 1.372(3) . ?
N8 Ru2 2.1012(19) . ?
N9 C52 1.327(3) . ?
N9 C60 1.392(3) . ?
N9 Ru2 2.1241(18) . ?
N10 O3 1.253(3) . ?
N10 O4 1.253(3) . ?
N10 Ru2 2.0290(18) . ?
N11 C121 1.136(6) . ?
P1 C23 1.828(2) . ?
P1 C31 1.831(2) . ?
P1 C25 1.834(2) . ?
P1 Ru1 2.2981(6) . ?
P2 C67 1.830(2) . ?
P2 C61 1.831(2) . ?
P2 C59 1.831(2) . ?
P2 Ru2 2.3005(6) . ?
B1 C79 1.645(3) . ?
B1 C85 1.647(4) . ?
B1 C73 1.648(4) . ?
B1 C91 1.650(3) . ?
B2 C109 1.642(3) . ?
B2 C97 1.650(3) . ?
B2 C115 1.652(3) . ?
B2 C103 1.656(3) . ?
C1 C2 1.394(3) . ?
C1 H1 0.95 . ?
C2 C3 1.376(4) . ?
C2 H2 0.95 . ?
C3 C4 1.391(3) . ?
C3 H3 0.95 . ?
C4 C5 1.388(3) . ?
C4 H4 0.95 . ?
C5 C6 1.479(3) . ?
C6 C7 1.392(3) . ?
C7 C8 1.390(3) . ?
C7 H7 0.95 . ?
C8 C9 1.387(3) . ?
C8 H8 0.95 . ?
C9 C10 1.390(3) . ?
C9 H9 0.95 . ?
C10 C11 1.478(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.387(4) . ?
C12 H12 0.95 . ?
C13 C14 1.382(4) . ?
C13 H13 0.95 . ?
C14 C15 1.387(3) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 C17 1.405(3) . ?
C16 H16 0.95 . ?
C17 C18 1.364(4) . ?
C17 H17 0.95 . ?
C18 C19 1.410(3) . ?
C18 H18 0.95 . ?
C19 C20 1.410(3) . ?
C19 C24 1.420(3) . ?
C20 C21 1.363(4) . ?
C20 H20 0.95 . ?
C21 C22 1.406(3) . ?
C21 H21 0.95 . ?
C22 C23 1.377(3) . ?
C22 H22 0.95 . ?
C23 C24 1.421(3) . ?
C25 C26 1.399(3) . ?
C25 C30 1.407(3) . ?
C26 C27 1.396(3) . ?
C26 H26 0.95 . ?
C27 C28 1.387(3) . ?
C27 H27 0.95 . ?
C28 C29 1.395(3) . ?
C28 H28 0.95 . ?
C29 C30 1.384(3) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C32 1.392(3) . ?
C31 C36 1.394(3) . ?
C32 C33 1.395(4) . ?
C32 H32 0.95 . ?
C33 C34 1.376(5) . ?
C33 H33 0.95 . ?
C34 C35 1.378(5) . ?
C34 H34 0.95 . ?
C35 C36 1.394(4) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 C38 1.398(3) . ?
C37 H37 0.95 . ?
C38 C39 1.382(4) . ?
C38 H38 0.95 . ?
C39 C40 1.383(4) . ?
C39 H39 0.95 . ?
C40 C41 1.389(3) . ?
C40 H40 0.95 . ?
C41 C42 1.473(3) . ?
C42 C43 1.394(3) . ?
C43 C44 1.387(4) . ?
C43 H43 0.95 . ?
C44 C45 1.387(4) . ?
C44 H44 0.95 . ?
C45 C46 1.389(3) . ?
C45 H45 0.95 . ?
C46 C47 1.474(3) . ?
C47 C48 1.388(3) . ?
C48 C49 1.385(4) . ?
C48 H48 0.95 . ?
C49 C50 1.383(4) . ?
C49 H49 0.95 . ?
C50 C51 1.388(3) . ?
C50 H50 0.95 . ?
C51 H51 0.95 . ?
C52 C53 1.407(3) . ?
C52 H52 0.95 . ?
C53 C54 1.362(4) . ?
C53 H53 0.95 . ?
C54 C55 1.417(3) . ?
C54 H54 0.95 . ?
C55 C56 1.418(4) . ?
C55 C60 1.418(3) . ?
C56 C57 1.367(4) . ?
C56 H56 0.95 . ?
C57 C58 1.414(3) . ?
C57 H57 0.95 . ?
C58 C59 1.378(3) . ?
C58 H58 0.95 . ?
C59 C60 1.425(3) . ?
C61 C66 1.394(3) . ?
C61 C62 1.401(3) . ?
C62 C63 1.390(3) . ?
C62 H62 0.95 . ?
C63 C64 1.387(4) . ?
C63 H63 0.95 . ?
C64 C65 1.387(4) . ?
C64 H64 0.95 . ?
C65 C66 1.396(3) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
C67 C72 1.398(3) . ?
C67 C68 1.398(3) . ?
C68 C69 1.388(3) . ?
C68 H68 0.95 . ?
C69 C70 1.391(4) . ?
C69 H69 0.95 . ?
C70 C71 1.387(3) . ?
C70 H70 0.95 . ?
C71 C72 1.394(3) . ?
C71 H71 0.95 . ?
C72 H72 0.95 . ?
C73 C74 1.397(3) . ?
C73 C78 1.410(3) . ?
C74 C75 1.396(4) . ?
C74 H74 0.95 . ?
C75 C76 1.379(4) . ?
C75 H75 0.95 . ?
C76 C77 1.387(4) . ?
C76 H76 0.95 . ?
C77 C78 1.387(4) . ?
C77 H77 0.95 . ?
C78 H78 0.95 . ?
C79 C80 1.406(3) . ?
C79 C84 1.409(4) . ?
C80 C81 1.403(4) . ?
C80 H80 0.95 . ?
C81 C82 1.381(4) . ?
C81 H81 0.95 . ?
C82 C83 1.388(4) . ?
C82 H82 0.95 . ?
C83 C84 1.390(4) . ?
C83 H83 0.95 . ?
C84 H84 0.95 . ?
C85 C90 1.399(4) . ?
C85 C86 1.408(4) . ?
C86 C87 1.395(4) . ?
C86 H86 0.95 . ?
C87 C88 1.378(5) . ?
C87 H87 0.95 . ?
C88 C89 1.381(5) . ?
C88 H88 0.95 . ?
C89 C90 1.401(4) . ?
C89 H89 0.95 . ?
C90 H90 0.95 . ?
C91 C96 1.400(3) . ?
C91 C92 1.407(3) . ?
C92 C93 1.390(4) . ?
C92 H92 0.95 . ?
C93 C94 1.391(4) . ?
C93 H93 0.95 . ?
C94 C95 1.383(4) . ?
C94 H94 0.95 . ?
C95 C96 1.396(3) . ?
C95 H95 0.95 . ?
C96 H96 0.95 . ?
C97 C102 1.403(3) . ?
C97 C98 1.407(3) . ?
C98 C99 1.391(4) . ?
C98 H98 0.95 . ?
C99 C100 1.383(4) . ?
C99 H99 0.95 . ?
C100 C101 1.382(4) . ?
C100 H100 0.95 . ?
C101 C102 1.399(4) . ?
C101 H101 0.95 . ?
C102 H102 0.95 . ?
C103 C108 1.403(3) . ?
C103 C104 1.409(3) . ?
C104 C105 1.395(4) . ?
C104 H104 0.95 . ?
C105 C106 1.388(4) . ?
C105 H105 0.95 . ?
C106 C107 1.384(4) . ?
C106 H106 0.95 . ?
C107 C108 1.393(3) . ?
C107 H107 0.95 . ?
C108 H108 0.95 . ?
C109 C110 1.397(3) . ?
C109 C114 1.406(4) . ?
C110 C111 1.392(4) . ?
C110 H110 0.95 . ?
C111 C112 1.383(4) . ?
C111 H111 0.95 . ?
C112 C113 1.380(5) . ?
C112 H112 0.95 . ?
C113 C114 1.391(4) . ?
C113 H113 0.95 . ?
C114 H114 0.95 . ?
C115 C120 1.398(3) . ?
C115 C116 1.408(3) . ?
C116 C117 1.395(4) . ?
C116 H116 0.95 . ?
C117 C118 1.385(4) . ?
C117 H117 0.95 . ?
C118 C119 1.387(4) . ?
C118 H118 0.95 . ?
C119 C120 1.395(4) . ?
C119 H119 0.95 . ?
C120 H120 0.95 . ?
C121 C122 1.419(6) . ?
C122 H12A 0.98 . ?
C122 H12B 0.98 . ?
C122 H12C 0.98 . ?

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 N1 C5 117.05(19) . . ?
C1 N1 Ru1 128.85(15) . . ?
C5 N1 Ru1 113.50(14) . . ?
C6 N2 C10 121.94(19) . . ?
C6 N2 Ru1 119.02(15) . . ?
C10 N2 Ru1 118.71(15) . . ?
C15 N3 C11 117.24(19) . . ?
C15 N3 Ru1 129.05(16) . . ?
C11 N3 Ru1 113.69(15) . . ?
C16 N4 C24 117.54(19) . . ?
C16 N4 Ru1 122.57(16) . . ?
C24 N4 Ru1 119.08(14) . . ?
O1 N5 O2 117.76(19) . . ?
O1 N5 Ru1 120.41(15) . . ?
O2 N5 Ru1 121.68(15) . . ?
C37 N6 C41 116.70(19) . . ?
C37 N6 Ru2 129.96(16) . . ?
C41 N6 Ru2 113.15(15) . . ?
C46 N7 C42 121.4(2) . . ?
C46 N7 Ru2 118.45(15) . . ?
C42 N7 Ru2 118.96(15) . . ?
C51 N8 C47 116.94(19) . . ?
C51 N8 Ru2 129.05(15) . . ?
C47 N8 Ru2 113.79(15) . . ?
C52 N9 C60 117.52(19) . . ?
C52 N9 Ru2 122.03(16) . . ?
C60 N9 Ru2 120.01(14) . . ?
O3 N10 O4 118.00(18) . . ?
O3 N10 Ru2 120.58(15) . . ?
O4 N10 Ru2 121.38(14) . . ?
C23 P1 C31 102.09(11) . . ?
C23 P1 C25 106.73(10) . . ?
C31 P1 C25 100.62(10) . . ?
C23 P1 Ru1 99.98(7) . . ?
C31 P1 Ru1 124.47(8) . . ?
C25 P1 Ru1 120.43(8) . . ?
C67 P2 C61 101.89(10) . . ?
C67 P2 C59 106.44(10) . . ?
C61 P2 C59 102.38(10) . . ?
C67 P2 Ru2 121.96(8) . . ?
C61 P2 Ru2 120.56(7) . . ?
C59 P2 Ru2 101.23(8) . . ?
N2 Ru1 N5 84.78(7) . . ?
N2 Ru1 N3 78.35(8) . . ?
N5 Ru1 N3 88.23(7) . . ?
N2 Ru1 N1 78.31(7) . . ?
N5 Ru1 N1 94.24(7) . . ?
N3 Ru1 N1 156.20(7) . . ?
N2 Ru1 N4 95.29(7) . . ?
N5 Ru1 N4 177.23(7) . . ?
N3 Ru1 N4 94.51(7) . . ?
N1 Ru1 N4 83.06(7) . . ?
N2 Ru1 P1 176.94(6) . . ?
N5 Ru1 P1 97.17(5) . . ?
N3 Ru1 P1 104.02(6) . . ?
N1 Ru1 P1 99.16(5) . . ?
N4 Ru1 P1 82.65(5) . . ?
N7 Ru2 N10 86.19(7) . . ?
N7 Ru2 N8 78.25(7) . . ?
N10 Ru2 N8 93.43(7) . . ?
N7 Ru2 N9 97.04(7) . . ?
N10 Ru2 N9 175.65(7) . . ?
N8 Ru2 N9 84.39(7) . . ?
N7 Ru2 N6 77.74(8) . . ?
N10 Ru2 N6 86.51(7) . . ?
N8 Ru2 N6 155.94(7) . . ?
N9 Ru2 N6 97.01(7) . . ?
N7 Ru2 P2 179.53(5) . . ?
N10 Ru2 P2 94.25(6) . . ?
N8 Ru2 P2 101.57(5) . . ?
N9 Ru2 P2 82.51(5) . . ?
N6 Ru2 P2 102.43(5) . . ?
C79 B1 C85 105.89(19) . . ?
C79 B1 C73 112.03(19) . . ?
C85 B1 C73 113.9(2) . . ?
C79 B1 C91 114.46(19) . . ?
C85 B1 C91 108.57(19) . . ?
C73 B1 C91 102.20(19) . . ?
C109 B2 C97 111.23(19) . . ?
C109 B2 C115 108.37(19) . . ?
C97 B2 C115 108.98(19) . . ?
C109 B2 C103 108.85(19) . . ?
C97 B2 C103 109.70(19) . . ?
C115 B2 C103 109.69(18) . . ?
N1 C1 C2 123.4(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 118.9(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 122.1(2) . . ?
N1 C5 C6 115.5(2) . . ?
C4 C5 C6 122.3(2) . . ?
N2 C6 C7 120.4(2) . . ?
N2 C6 C5 113.19(19) . . ?
C7 C6 C5 126.4(2) . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 118.7(2) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 119.9(2) . . ?
N2 C10 C11 113.42(19) . . ?
C9 C10 C11 126.7(2) . . ?
N3 C11 C12 122.2(2) . . ?
N3 C11 C10 115.42(19) . . ?
C12 C11 C10 122.4(2) . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 118.6(2) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 123.1(2) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N4 C16 C17 123.9(2) . . ?
N4 C16 H16 118 . . ?
C17 C16 H16 118 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 119.2(2) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 122.7(2) . . ?
C20 C19 C24 118.8(2) . . ?
C18 C19 C24 118.5(2) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 118.9(2) . . ?
C22 C23 P1 125.39(18) . . ?
C24 C23 P1 115.64(16) . . ?
N4 C24 C19 121.3(2) . . ?
N4 C24 C23 118.79(19) . . ?
C19 C24 C23 119.9(2) . . ?
C26 C25 C30 119.2(2) . . ?
C26 C25 P1 119.97(17) . . ?
C30 C25 P1 120.87(17) . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C27 C28 C29 119.9(2) . . ?
C27 C28 H28 120 . . ?
C29 C28 H28 120 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 H30 120 . . ?
C25 C30 H30 120 . . ?
C32 C31 C36 119.1(2) . . ?
C32 C31 P1 119.51(19) . . ?
C36 C31 P1 121.37(19) . . ?
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 120.0(3) . . ?
C33 C34 H34 120 . . ?
C35 C34 H34 120 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.1(3) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
N6 C37 C38 123.6(2) . . ?
N6 C37 H37 118.2 . . ?
C38 C37 H37 118.2 . . ?
C39 C38 C37 119.0(2) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 118.4(2) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C39 C40 C41 119.9(2) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
N6 C41 C40 122.4(2) . . ?
N6 C41 C42 115.8(2) . . ?
C40 C41 C42 121.8(2) . . ?
N7 C42 C43 120.4(2) . . ?
N7 C42 C41 113.7(2) . . ?
C43 C42 C41 125.8(2) . . ?
C44 C43 C42 118.5(2) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 118.6(2) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
N7 C46 C45 120.5(2) . . ?
N7 C46 C47 113.4(2) . . ?
C45 C46 C47 126.1(2) . . ?
N8 C47 C48 122.2(2) . . ?
N8 C47 C46 115.6(2) . . ?
C48 C47 C46 122.2(2) . . ?
C49 C48 C47 119.4(2) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C50 C49 C48 118.9(2) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 118.9(2) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 H50 120.6 . . ?
N8 C51 C50 123.5(2) . . ?
N8 C51 H51 118.2 . . ?
C50 C51 H51 118.2 . . ?
N9 C52 C53 124.2(2) . . ?
N9 C52 H52 117.9 . . ?
C53 C52 H52 117.9 . . ?
C54 C53 C52 119.3(2) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 119.1(2) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C54 C55 C56 122.2(2) . . ?
C54 C55 C60 118.8(2) . . ?
C56 C55 C60 119.0(2) . . ?
C57 C56 C55 120.7(2) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 120.2(2) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C59 C58 C57 121.1(2) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C58 C59 C60 119.2(2) . . ?
C58 C59 P2 125.31(18) . . ?
C60 C59 P2 115.45(17) . . ?
N9 C60 C55 121.2(2) . . ?
N9 C60 C59 119.02(19) . . ?
C55 C60 C59 119.8(2) . . ?
C66 C61 C62 119.2(2) . . ?
C66 C61 P2 122.34(18) . . ?
C62 C61 P2 118.02(18) . . ?
C63 C62 C61 120.5(2) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 119.8(2) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 120.3(2) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 120.1(3) . . ?
C64 C65 H65 120 . . ?
C66 C65 H65 120 . . ?
C61 C66 C65 120.1(2) . . ?
C61 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C72 C67 C68 119.0(2) . . ?
C72 C67 P2 119.91(17) . . ?
C68 C67 P2 121.03(17) . . ?
C69 C68 C67 120.5(2) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C70 119.9(2) . . ?
C68 C69 H69 120 . . ?
C70 C69 H69 120 . . ?
C71 C70 C69 120.2(2) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C70 C71 C72 119.9(2) . . ?
C70 C71 H71 120 . . ?
C72 C71 H71 120 . . ?
C71 C72 C67 120.3(2) . . ?
C71 C72 H72 119.9 . . ?
C67 C72 H72 119.9 . . ?
C74 C73 C78 114.9(2) . . ?
C74 C73 B1 124.2(2) . . ?
C78 C73 B1 120.4(2) . . ?
C75 C74 C73 122.7(2) . . ?
C75 C74 H74 118.7 . . ?
C73 C74 H74 118.7 . . ?
C76 C75 C74 120.6(3) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C77 118.6(2) . . ?
C75 C76 H76 120.7 . . ?
C77 C76 H76 120.7 . . ?
C76 C77 C78 120.3(3) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C77 C78 C73 122.9(3) . . ?
C77 C78 H78 118.5 . . ?
C73 C78 H78 118.5 . . ?
C80 C79 C84 115.1(2) . . ?
C80 C79 B1 124.6(2) . . ?
C84 C79 B1 120.1(2) . . ?
C81 C80 C79 122.3(3) . . ?
C81 C80 H80 118.8 . . ?
C79 C80 H80 118.8 . . ?
C82 C81 C80 120.3(3) . . ?
C82 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
C81 C82 C83 119.2(2) . . ?
C81 C82 H82 120.4 . . ?
C83 C82 H82 120.4 . . ?
C82 C83 C84 119.9(3) . . ?
C82 C83 H83 120 . . ?
C84 C83 H83 120 . . ?
C83 C84 C79 123.1(3) . . ?
C83 C84 H84 118.4 . . ?
C79 C84 H84 118.4 . . ?
C90 C85 C86 115.3(2) . . ?
C90 C85 B1 125.8(2) . . ?
C86 C85 B1 118.9(2) . . ?
C87 C86 C85 123.1(3) . . ?
C87 C86 H86 118.5 . . ?
C85 C86 H86 118.5 . . ?
C88 C87 C86 119.7(3) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C87 C88 C89 119.2(3) . . ?
C87 C88 H88 120.4 . . ?
C89 C88 H88 120.4 . . ?
C88 C89 C90 120.7(3) . . ?
C88 C89 H89 119.7 . . ?
C90 C89 H89 119.7 . . ?
C85 C90 C89 121.9(3) . . ?
C85 C90 H90 119 . . ?
C89 C90 H90 119 . . ?
C96 C91 C92 115.5(2) . . ?
C96 C91 B1 122.4(2) . . ?
C92 C91 B1 121.5(2) . . ?
C93 C92 C91 122.2(2) . . ?
C93 C92 H92 118.9 . . ?
C91 C92 H92 118.9 . . ?
C92 C93 C94 120.7(3) . . ?
C92 C93 H93 119.7 . . ?
C94 C93 H93 119.7 . . ?
C95 C94 C93 118.7(2) . . ?
C95 C94 H94 120.7 . . ?
C93 C94 H94 120.7 . . ?
C94 C95 C96 120.2(2) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C95 C96 C91 122.8(2) . . ?
C95 C96 H96 118.6 . . ?
C91 C96 H96 118.6 . . ?
C102 C97 C98 114.8(2) . . ?
C102 C97 B2 125.8(2) . . ?
C98 C97 B2 119.4(2) . . ?
C99 C98 C97 123.2(2) . . ?
C99 C98 H98 118.4 . . ?
C97 C98 H98 118.4 . . ?
C100 C99 C98 120.3(3) . . ?
C100 C99 H99 119.9 . . ?
C98 C99 H99 119.9 . . ?
C101 C100 C99 118.6(2) . . ?
C101 C100 H100 120.7 . . ?
C99 C100 H100 120.7 . . ?
C100 C101 C102 120.8(2) . . ?
C100 C101 H101 119.6 . . ?
C102 C101 H101 119.6 . . ?
C101 C102 C97 122.4(3) . . ?
C101 C102 H102 118.8 . . ?
C97 C102 H102 118.8 . . ?
C108 C103 C104 114.7(2) . . ?
C108 C103 B2 123.2(2) . . ?
C104 C103 B2 122.1(2) . . ?
C105 C104 C103 122.9(2) . . ?
C105 C104 H104 118.6 . . ?
C103 C104 H104 118.6 . . ?
C106 C105 C104 120.2(2) . . ?
C106 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C107 C106 C105 118.8(2) . . ?
C107 C106 H106 120.6 . . ?
C105 C106 H106 120.6 . . ?
C106 C107 C108 120.3(2) . . ?
C106 C107 H107 119.8 . . ?
C108 C107 H107 119.8 . . ?
C107 C108 C103 123.0(2) . . ?
C107 C108 H108 118.5 . . ?
C103 C108 H108 118.5 . . ?
C110 C109 C114 114.7(2) . . ?
C110 C109 B2 124.0(2) . . ?
C114 C109 B2 121.3(2) . . ?
C111 C110 C109 122.8(2) . . ?
C111 C110 H110 118.6 . . ?
C109 C110 H110 118.6 . . ?
C112 C111 C110 120.6(3) . . ?
C112 C111 H111 119.7 . . ?
C110 C111 H111 119.7 . . ?
C113 C112 C111 118.6(3) . . ?
C113 C112 H112 120.7 . . ?
C111 C112 H112 120.7 . . ?
C112 C113 C114 120.1(3) . . ?
C112 C113 H113 119.9 . . ?
C114 C113 H113 119.9 . . ?
C113 C114 C109 123.1(3) . . ?
C113 C114 H114 118.4 . . ?
C109 C114 H114 118.4 . . ?
C120 C115 C116 115.5(2) . . ?
C120 C115 B2 123.1(2) . . ?
C116 C115 B2 121.2(2) . . ?
C117 C116 C115 122.3(2) . . ?
C117 C116 H116 118.9 . . ?
C115 C116 H116 118.9 . . ?
C118 C117 C116 120.5(2) . . ?
C118 C117 H117 119.8 . . ?
C116 C117 H117 119.8 . . ?
C117 C118 C119 118.7(2) . . ?
C117 C118 H118 120.6 . . ?
C119 C118 H118 120.6 . . ?
C118 C119 C120 120.3(3) . . ?
C118 C119 H119 119.9 . . ?
C120 C119 H119 119.9 . . ?
C119 C120 C115 122.7(2) . . ?
C119 C120 H120 118.7 . . ?
C115 C120 H120 118.7 . . ?
N11 C121 C122 171.0(6) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_common            cis-NO2'
####################################################################### 
# 
# 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_PP-NO2
_database_code_depnum_ccdc_archive 'CCDC 1040454'
_audit_update_record             
;
2015-08-25 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;

_audit_creation_date             2015-08-25T09:48:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
PP-NO2
;
_chemical_formula_moiety         'C45 H35 N4 O2 P2 Ru, F6 P, 2(C H4 O)'
_chemical_formula_sum            'C47 H43 F6 N4 O4 P3 Ru'
_chemical_formula_weight         1035.83

#----------------------------------------------------------------------------#
#                   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                   17.1049(6)
_cell_length_b                   13.0763(6)
_cell_length_c                   20.1547(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.853(3)
_cell_angle_gamma                90
_cell_volume                     4314.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    488
_cell_measurement_theta_min      23.7
_cell_measurement_theta_max      38.5

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

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             2112
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_min  0.6186
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sababs

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

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker Kappa Apex II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_number            34576
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.881
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_number_total             10735
_reflns_number_gt                7433
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APEX2 v2014.11'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+0.3736P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10735
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.56
_refine_diff_density_rms         0.093

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.24075(16) 0.4854(2) 0.35035(14) 0.0146(6) Uani 1 d . .
H1 H 0.201 0.4827 0.3748 0.018 Uiso 1 calc . .
C2 C 0.27723(16) 0.5782(2) 0.34569(15) 0.0176(6) Uani 1 d . .
H2 H 0.2622 0.6378 0.366 0.021 Uiso 1 calc . .
C3 C 0.33593(16) 0.5831(2) 0.31107(15) 0.0184(6) Uani 1 d . .
H3 H 0.3626 0.6459 0.3077 0.022 Uiso 1 calc . .
C4 C 0.35524(16) 0.4949(2) 0.28133(15) 0.0169(6) Uani 1 d . .
H4 H 0.3956 0.4965 0.2574 0.02 Uiso 1 calc . .
C5 C 0.31552(15) 0.4040(2) 0.28652(14) 0.0135(5) Uani 1 d . .
C6 C 0.32813(15) 0.3097(2) 0.25096(14) 0.0142(5) Uani 1 d . .
C7 C 0.37856(16) 0.2981(2) 0.20906(15) 0.0189(6) Uani 1 d . .
H7 H 0.4126 0.3526 0.203 0.023 Uiso 1 calc . .
C8 C 0.37851(17) 0.2050(2) 0.17586(16) 0.0224(6) Uani 1 d . .
H8 H 0.413 0.1957 0.1469 0.027 Uiso 1 calc . .
C9 C 0.32908(17) 0.1259(2) 0.18448(15) 0.0200(6) Uani 1 d . .
H9 H 0.3285 0.0625 0.1614 0.024 Uiso 1 calc . .
C10 C 0.27983(16) 0.1414(2) 0.22807(14) 0.0148(6) Uani 1 d . .
C11 C 0.22571(16) 0.0656(2) 0.24553(14) 0.0132(5) Uani 1 d . .
C12 C 0.21766(17) -0.0329(2) 0.21958(16) 0.0197(6) Uani 1 d . .
H12 H 0.2466 -0.0533 0.188 0.024 Uiso 1 calc . .
C13 C 0.16754(19) -0.1018(2) 0.23957(16) 0.0219(6) Uani 1 d . .
H13 H 0.1601 -0.1689 0.2208 0.026 Uiso 1 calc . .
C14 C 0.12862(17) -0.0712(2) 0.28717(16) 0.0200(6) Uani 1 d . .
H14 H 0.0945 -0.1173 0.3023 0.024 Uiso 1 calc . .
C15 C 0.13987(16) 0.0271(2) 0.31245(15) 0.0154(6) Uani 1 d . .
H15 H 0.1139 0.0466 0.3463 0.018 Uiso 1 calc . .
C16 C 0.01930(15) 0.2121(2) 0.36309(15) 0.0137(5) Uani 1 d . .
C17 C -0.01001(15) 0.1691(2) 0.29709(14) 0.0144(5) Uani 1 d . .
H17 H 0.024 0.1673 0.2673 0.017 Uiso 1 calc . .
C18 C -0.08864(17) 0.1287(2) 0.27454(16) 0.0181(6) Uani 1 d . .
H18 H -0.1079 0.0992 0.2297 0.022 Uiso 1 calc . .
C19 C -0.13850(17) 0.1315(2) 0.31733(16) 0.0201(6) Uani 1 d . .
H19 H -0.1913 0.1013 0.3025 0.024 Uiso 1 calc . .
C20 C -0.11234(17) 0.1776(2) 0.38138(16) 0.0220(6) Uani 1 d . .
H20 H -0.1476 0.1814 0.4101 0.026 Uiso 1 calc . .
C21 C -0.03381(16) 0.2189(2) 0.40392(15) 0.0177(6) Uani 1 d . .
H21 H -0.0163 0.252 0.4477 0.021 Uiso 1 calc . .
C22 C 0.10449(15) 0.3829(2) 0.42964(15) 0.0132(5) Uani 1 d . .
C23 C 0.05187(16) 0.4494(2) 0.38313(15) 0.0165(6) Uani 1 d . .
H23 H 0.0253 0.4276 0.3372 0.02 Uiso 1 calc . .
C24 C 0.03831(18) 0.5476(2) 0.40407(17) 0.0225(7) Uani 1 d . .
H24 H 0.0021 0.5925 0.3726 0.027 Uiso 1 calc . .
C25 C 0.0777(2) 0.5796(2) 0.47072(18) 0.0274(7) Uani 1 d . .
H25 H 0.0697 0.6473 0.4846 0.033 Uiso 1 calc . .
C26 C 0.1284(2) 0.5138(2) 0.51720(17) 0.0262(7) Uani 1 d . .
H26 H 0.1542 0.5359 0.5632 0.031 Uiso 1 calc . .
C27 C 0.14214(17) 0.4149(2) 0.49713(15) 0.0181(6) Uani 1 d . .
H27 H 0.177 0.3697 0.5294 0.022 Uiso 1 calc . .
C28 C 0.17245(15) 0.1820(2) 0.47250(14) 0.0120(5) Uani 1 d . .
C29 C 0.13531(17) 0.1578(2) 0.52394(15) 0.0170(6) Uani 1 d . .
H29 H 0.0828 0.1847 0.5209 0.02 Uiso 1 calc . .
C30 C 0.17395(17) 0.0952(2) 0.57912(15) 0.0175(6) Uani 1 d . .
H30 H 0.1475 0.0786 0.6131 0.021 Uiso 1 calc . .
C31 C 0.25140(17) 0.0566(2) 0.58493(15) 0.0187(6) Uani 1 d . .
H31 H 0.2769 0.0115 0.6218 0.022 Uiso 1 calc . .
C32 C 0.29124(16) 0.0842(2) 0.53676(15) 0.0164(6) Uani 1 d . .
H32 H 0.3452 0.0608 0.5419 0.02 Uiso 1 calc . .
C33 C 0.25186(15) 0.1465(2) 0.48061(14) 0.0124(5) Uani 1 d . .
C34 C 0.36306(15) 0.0844(2) 0.40249(14) 0.0131(5) Uani 1 d . .
C35 C 0.42841(16) 0.1023(2) 0.37525(15) 0.0179(6) Uani 1 d . .
H35 H 0.4452 0.1704 0.3703 0.022 Uiso 1 calc . .
C36 C 0.46864(18) 0.0209(2) 0.35546(17) 0.0245(7) Uani 1 d . .
H36 H 0.5142 0.0332 0.3385 0.029 Uiso 1 calc . .
C37 C 0.44233(19) -0.0786(2) 0.36043(17) 0.0258(7) Uani 1 d . .
H37 H 0.4697 -0.1343 0.3467 0.031 Uiso 1 calc . .
C38 C 0.37640(18) -0.0965(2) 0.38539(17) 0.0237(7) Uani 1 d . .
H38 H 0.3579 -0.1645 0.3879 0.028 Uiso 1 calc . .
C39 C 0.33717(16) -0.0161(2) 0.40669(15) 0.0168(6) Uani 1 d . .
H39 H 0.2923 -0.0292 0.4243 0.02 Uiso 1 calc . .
C40 C 0.37645(16) 0.2829(2) 0.47314(14) 0.0129(5) Uani 1 d . .
C41 C 0.34412(16) 0.3742(2) 0.48914(15) 0.0157(6) Uani 1 d . .
H41 H 0.2872 0.3866 0.4705 0.019 Uiso 1 calc . .
C42 C 0.39239(17) 0.4470(2) 0.53133(15) 0.0186(6) Uani 1 d . .
H42 H 0.3689 0.5084 0.5421 0.022 Uiso 1 calc . .
C43 C 0.47598(18) 0.4293(2) 0.55784(16) 0.0213(6) Uani 1 d . .
H43 H 0.5102 0.479 0.5865 0.026 Uiso 1 calc . .
C44 C 0.50891(17) 0.3394(2) 0.54233(16) 0.0213(6) Uani 1 d . .
H44 H 0.5659 0.3276 0.5607 0.026 Uiso 1 calc . .
C45 C 0.46038(16) 0.2659(2) 0.50054(15) 0.0178(6) Uani 1 d . .
H45 H 0.484 0.2042 0.4905 0.021 Uiso 1 calc . .
C46 C 0.2471(2) 0.7659(3) 0.48091(19) 0.0395(9) Uani 1 d . .
H46A H 0.3052 0.7566 0.4856 0.059 Uiso 1 calc . .
H46B H 0.227 0.7076 0.5018 0.059 Uiso 1 calc . .
H46C H 0.2395 0.829 0.5046 0.059 Uiso 1 calc . .
C47 C 0.04706(18) 0.9234(2) 0.43412(17) 0.0210(6) Uani 1 d . .
H47A H 0.0143 0.9611 0.3935 0.031 Uiso 1 calc . .
H47B H 0.1037 0.9474 0.4464 0.031 Uiso 1 calc . .
H47C H 0.0249 0.935 0.4732 0.031 Uiso 1 calc . .
N1 N 0.25849(13) 0.39855(16) 0.32210(12) 0.0123(5) Uani 1 d . .
N2 N 0.28074(12) 0.23177(16) 0.25989(11) 0.0113(4) Uani 1 d . .
N3 N 0.18566(13) 0.09699(17) 0.29187(12) 0.0122(5) Uani 1 d . .
N4 N 0.11490(12) 0.29888(17) 0.23240(12) 0.0121(4) Uani 1 d . .
O1 O 0.09653(11) 0.24363(15) 0.17939(10) 0.0194(4) Uani 1 d . .
O2 O 0.08004(12) 0.38155(15) 0.23022(11) 0.0233(5) Uani 1 d . .
O3 O 0.20339(15) 0.7727(2) 0.41054(13) 0.0391(6) Uani 1 d . .
H3A H 0.1533 0.7654 0.4059 0.059 Uiso 1 calc . .
O4 O 0.04451(12) 0.81705(15) 0.41858(11) 0.0227(5) Uani 1 d . .
H4A H -0.0008 0.8025 0.3903 0.034 Uiso 1 calc . .
P2 P 0.12463(4) 0.25991(5) 0.39484(3) 0.01062(13) Uani 1 d . .
P1 P 0.30417(4) 0.19206(5) 0.41907(4) 0.01065(14) Uani 1 d . .
Ru1 Ru 0.20768(2) 0.25021(2) 0.32179(2) 0.00913(6) Uani 1 d . .
F1 F 0.43970(15) 0.87659(17) 0.19841(12) 0.0545(7) Uani 1 d . .
F2 F 0.42408(13) 0.76920(19) 0.10765(12) 0.0497(6) Uani 1 d . .
F3 F 0.44838(11) 0.70563(16) 0.21704(11) 0.0382(5) Uani 1 d . .
F4 F 0.32487(13) 0.68553(15) 0.13968(12) 0.0449(6) Uani 1 d . .
F5 F 0.34089(13) 0.79365(16) 0.22909(11) 0.0420(5) Uani 1 d . .
F6 F 0.31683(12) 0.85732(15) 0.12024(10) 0.0351(5) Uani 1 d . .
P3 P 0.38270(5) 0.78076(6) 0.16808(5) 0.02430(18) 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
C1 N1 1.344(3) . ?
C1 C2 1.381(4) . ?
C1 H1 0.95 . ?
C2 C3 1.380(4) . ?
C2 H2 0.95 . ?
C3 C4 1.384(4) . ?
C3 H3 0.95 . ?
C4 C5 1.388(4) . ?
C4 H4 0.95 . ?
C5 N1 1.370(3) . ?
C5 C6 1.474(4) . ?
C6 N2 1.346(3) . ?
C6 C7 1.379(4) . ?
C7 C8 1.390(4) . ?
C7 H7 0.95 . ?
C8 C9 1.378(4) . ?
C8 H8 0.95 . ?
C9 C10 1.397(4) . ?
C9 H9 0.95 . ?
C10 N2 1.342(3) . ?
C10 C11 1.467(4) . ?
C11 N3 1.371(3) . ?
C11 C12 1.382(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.95 . ?
C13 C14 1.376(4) . ?
C13 H13 0.95 . ?
C14 C15 1.375(4) . ?
C14 H14 0.95 . ?
C15 N3 1.345(3) . ?
C15 H15 0.95 . ?
C16 C21 1.394(4) . ?
C16 C17 1.397(4) . ?
C16 P2 1.838(3) . ?
C17 C18 1.393(4) . ?
C17 H17 0.95 . ?
C18 C19 1.378(4) . ?
C18 H18 0.95 . ?
C19 C20 1.377(4) . ?
C19 H19 0.95 . ?
C20 C21 1.396(4) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 C27 1.390(4) . ?
C22 C23 1.399(4) . ?
C22 P2 1.827(3) . ?
C23 C24 1.391(4) . ?
C23 H23 0.95 . ?
C24 C25 1.381(5) . ?
C24 H24 0.95 . ?
C25 C26 1.378(5) . ?
C25 H25 0.95 . ?
C26 C27 1.395(4) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 C33 1.399(4) . ?
C28 C29 1.400(4) . ?
C28 P2 1.848(3) . ?
C29 C30 1.384(4) . ?
C29 H29 0.95 . ?
C30 C31 1.391(4) . ?
C30 H30 0.95 . ?
C31 C32 1.386(4) . ?
C31 H31 0.95 . ?
C32 C33 1.399(4) . ?
C32 H32 0.95 . ?
C33 P1 1.827(3) . ?
C34 C39 1.397(4) . ?
C34 C35 1.401(4) . ?
C34 P1 1.817(3) . ?
C35 C36 1.388(4) . ?
C35 H35 0.95 . ?
C36 C37 1.390(4) . ?
C36 H36 0.95 . ?
C37 C38 1.381(4) . ?
C37 H37 0.95 . ?
C38 C39 1.381(4) . ?
C38 H38 0.95 . ?
C39 H39 0.95 . ?
C40 C41 1.392(4) . ?
C40 C45 1.398(4) . ?
C40 P1 1.829(3) . ?
C41 C42 1.381(4) . ?
C41 H41 0.95 . ?
C42 C43 1.393(4) . ?
C42 H42 0.95 . ?
C43 C44 1.379(4) . ?
C43 H43 0.95 . ?
C44 C45 1.384(4) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 O3 1.401(4) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 O4 1.423(3) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
N1 Ru1 2.125(2) . ?
N2 Ru1 2.020(2) . ?
N3 Ru1 2.095(2) . ?
N4 O2 1.229(3) . ?
N4 O1 1.252(3) . ?
N4 Ru1 2.124(2) . ?
O3 H3A 0.84 . ?
O4 H4A 0.84 . ?
P2 Ru1 2.3270(7) . ?
P1 Ru1 2.2958(7) . ?
F1 P3 1.597(2) . ?
F2 P3 1.583(2) . ?
F3 P3 1.599(2) . ?
F4 P3 1.590(2) . ?
F5 P3 1.600(2) . ?
F6 P3 1.604(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 116.0(2) . . ?
C4 C5 C6 122.4(2) . . ?
N2 C6 C7 120.5(3) . . ?
N2 C6 C5 112.9(2) . . ?
C7 C6 C5 126.5(3) . . ?
C6 C7 C8 118.5(3) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 118.3(3) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 120.2(3) . . ?
N2 C10 C11 113.6(2) . . ?
C9 C10 C11 126.2(3) . . ?
N3 C11 C12 121.4(3) . . ?
N3 C11 C10 115.9(2) . . ?
C12 C11 C10 122.6(3) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120 . . ?
C11 C12 H12 120 . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N3 C15 C14 123.5(3) . . ?
N3 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C21 C16 C17 118.2(2) . . ?
C21 C16 P2 120.9(2) . . ?
C17 C16 P2 120.9(2) . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120 . . ?
C17 C18 H18 120 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C16 C21 C20 120.9(3) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C27 C22 C23 119.6(3) . . ?
C27 C22 P2 123.7(2) . . ?
C23 C22 P2 116.5(2) . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 119.6(3) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C33 C28 C29 118.1(2) . . ?
C33 C28 P2 117.3(2) . . ?
C29 C28 P2 124.6(2) . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C32 C33 C28 120.8(2) . . ?
C32 C33 P1 121.6(2) . . ?
C28 C33 P1 117.5(2) . . ?
C39 C34 C35 118.9(3) . . ?
C39 C34 P1 121.0(2) . . ?
C35 C34 P1 119.4(2) . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120 . . ?
C37 C36 H36 120 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120 . . ?
C36 C37 H37 120 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C34 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C41 C40 C45 118.4(2) . . ?
C41 C40 P1 116.7(2) . . ?
C45 C40 P1 124.9(2) . . ?
C42 C41 C40 121.9(3) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C43 119.0(3) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 121.2(3) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C40 119.7(3) . . ?
C44 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
O3 C46 H46A 109.5 . . ?
O3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C1 N1 C5 117.4(2) . . ?
C1 N1 Ru1 129.07(18) . . ?
C5 N1 Ru1 113.50(17) . . ?
C10 N2 C6 121.8(2) . . ?
C10 N2 Ru1 118.46(17) . . ?
C6 N2 Ru1 119.79(18) . . ?
C15 N3 C11 117.2(2) . . ?
C15 N3 Ru1 129.30(19) . . ?
C11 N3 Ru1 113.48(17) . . ?
O2 N4 O1 118.5(2) . . ?
O2 N4 Ru1 121.96(18) . . ?
O1 N4 Ru1 119.46(16) . . ?
C46 O3 H3A 109.5 . . ?
C47 O4 H4A 109.5 . . ?
C22 P2 C16 99.09(12) . . ?
C22 P2 C28 104.28(12) . . ?
C16 P2 C28 104.84(12) . . ?
C22 P2 Ru1 120.57(9) . . ?
C16 P2 Ru1 118.55(9) . . ?
C28 P2 Ru1 107.72(8) . . ?
C34 P1 C33 106.20(12) . . ?
C34 P1 C40 107.30(12) . . ?
C33 P1 C40 100.76(12) . . ?
C34 P1 Ru1 113.52(9) . . ?
C33 P1 Ru1 108.39(9) . . ?
C40 P1 Ru1 119.23(9) . . ?
N2 Ru1 N3 78.46(9) . . ?
N2 Ru1 N4 87.47(8) . . ?
N3 Ru1 N4 90.84(8) . . ?
N2 Ru1 N1 77.59(9) . . ?
N3 Ru1 N1 155.96(9) . . ?
N4 Ru1 N1 86.18(8) . . ?
N2 Ru1 P1 93.88(6) . . ?
N3 Ru1 P1 87.35(6) . . ?
N4 Ru1 P1 177.48(6) . . ?
N1 Ru1 P1 96.18(6) . . ?
N2 Ru1 P2 176.19(6) . . ?
N3 Ru1 P2 98.19(6) . . ?
N4 Ru1 P2 94.43(6) . . ?
N1 Ru1 P2 105.81(6) . . ?
P1 Ru1 P2 84.10(2) . . ?
F2 P3 F4 91.06(14) . . ?
F2 P3 F1 90.56(15) . . ?
F4 P3 F1 178.38(15) . . ?
F2 P3 F3 91.44(12) . . ?
F4 P3 F3 89.62(12) . . ?
F1 P3 F3 90.24(12) . . ?
F2 P3 F5 179.43(13) . . ?
F4 P3 F5 89.38(13) . . ?
F1 P3 F5 89.00(14) . . ?
F3 P3 F5 88.92(11) . . ?
F2 P3 F6 89.42(11) . . ?
F4 P3 F6 90.99(12) . . ?
F1 P3 F6 89.13(12) . . ?
F3 P3 F6 178.94(13) . . ?
F5 P3 F6 90.22(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.8(4) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 N1 -1.6(4) . . . . ?
C3 C4 C5 C6 174.6(2) . . . . ?
N1 C5 C6 N2 -0.4(3) . . . . ?
C4 C5 C6 N2 -176.8(2) . . . . ?
N1 C5 C6 C7 176.2(3) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
N2 C6 C7 C8 0.7(4) . . . . ?
C5 C6 C7 C8 -175.6(3) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C9 C10 N2 0.6(4) . . . . ?
C8 C9 C10 C11 -177.7(3) . . . . ?
N2 C10 C11 N3 -1.0(3) . . . . ?
C9 C10 C11 N3 177.4(3) . . . . ?
N2 C10 C11 C12 -178.3(2) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
N3 C11 C12 C13 0.9(4) . . . . ?
C10 C11 C12 C13 178.1(3) . . . . ?
C11 C12 C13 C14 -2.2(4) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C13 C14 C15 N3 1.8(4) . . . . ?
C21 C16 C17 C18 -3.7(4) . . . . ?
P2 C16 C17 C18 177.0(2) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C20 2.6(4) . . . . ?
C18 C19 C20 C21 -2.1(4) . . . . ?
C17 C16 C21 C20 4.2(4) . . . . ?
P2 C16 C21 C20 -176.5(2) . . . . ?
C19 C20 C21 C16 -1.4(4) . . . . ?
C27 C22 C23 C24 1.0(4) . . . . ?
P2 C22 C23 C24 -175.0(2) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C24 C25 C26 -1.9(5) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
C23 C22 C27 C26 -1.4(4) . . . . ?
P2 C22 C27 C26 174.3(2) . . . . ?
C25 C26 C27 C22 0.2(5) . . . . ?
C33 C28 C29 C30 -3.9(4) . . . . ?
P2 C28 C29 C30 177.2(2) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
C29 C30 C31 C32 2.5(4) . . . . ?
C30 C31 C32 C33 -3.2(4) . . . . ?
C31 C32 C33 C28 0.3(4) . . . . ?
C31 C32 C33 P1 175.8(2) . . . . ?
C29 C28 C33 C32 3.2(4) . . . . ?
P2 C28 C33 C32 -177.8(2) . . . . ?
C29 C28 C33 P1 -172.4(2) . . . . ?
P2 C28 C33 P1 6.5(3) . . . . ?
C39 C34 C35 C36 -2.6(4) . . . . ?
P1 C34 C35 C36 -173.2(2) . . . . ?
C34 C35 C36 C37 2.2(5) . . . . ?
C35 C36 C37 C38 -0.3(5) . . . . ?
C36 C37 C38 C39 -1.2(5) . . . . ?
C37 C38 C39 C34 0.8(5) . . . . ?
C35 C34 C39 C38 1.1(4) . . . . ?
P1 C34 C39 C38 171.6(2) . . . . ?
C45 C40 C41 C42 -0.5(4) . . . . ?
P1 C40 C41 C42 177.9(2) . . . . ?
C40 C41 C42 C43 0.9(4) . . . . ?
C41 C42 C43 C44 -0.8(4) . . . . ?
C42 C43 C44 C45 0.2(5) . . . . ?
C43 C44 C45 C40 0.2(5) . . . . ?
C41 C40 C45 C44 -0.1(4) . . . . ?
P1 C40 C45 C44 -178.4(2) . . . . ?
C2 C1 N1 C5 -0.5(4) . . . . ?
C2 C1 N1 Ru1 -178.6(2) . . . . ?
C4 C5 N1 C1 1.7(4) . . . . ?
C6 C5 N1 C1 -174.7(2) . . . . ?
C4 C5 N1 Ru1 -179.9(2) . . . . ?
C6 C5 N1 Ru1 3.6(3) . . . . ?
C9 C10 N2 C6 0.2(4) . . . . ?
C11 C10 N2 C6 178.7(2) . . . . ?
C9 C10 N2 Ru1 179.6(2) . . . . ?
C11 C10 N2 Ru1 -1.9(3) . . . . ?
C7 C6 N2 C10 -0.9(4) . . . . ?
C5 C6 N2 C10 175.9(2) . . . . ?
C7 C6 N2 Ru1 179.8(2) . . . . ?
C5 C6 N2 Ru1 -3.4(3) . . . . ?
C14 C15 N3 C11 -3.1(4) . . . . ?
C14 C15 N3 Ru1 178.2(2) . . . . ?
C12 C11 N3 C15 1.7(4) . . . . ?
C10 C11 N3 C15 -175.7(2) . . . . ?
C12 C11 N3 Ru1 -179.4(2) . . . . ?
C10 C11 N3 Ru1 3.3(3) . . . . ?
C27 C22 P2 C16 126.2(2) . . . . ?
C23 C22 P2 C16 -58.0(2) . . . . ?
C27 C22 P2 C28 18.2(3) . . . . ?
C23 C22 P2 C28 -166.0(2) . . . . ?
C27 C22 P2 Ru1 -102.8(2) . . . . ?
C23 C22 P2 Ru1 73.0(2) . . . . ?
C21 C16 P2 C22 -45.8(3) . . . . ?
C17 C16 P2 C22 133.6(2) . . . . ?
C21 C16 P2 C28 61.8(3) . . . . ?
C17 C16 P2 C28 -118.9(2) . . . . ?
C21 C16 P2 Ru1 -178.08(19) . . . . ?
C17 C16 P2 Ru1 1.2(3) . . . . ?
C33 C28 P2 C22 -119.1(2) . . . . ?
C29 C28 P2 C22 59.8(3) . . . . ?
C33 C28 P2 C16 137.3(2) . . . . ?
C29 C28 P2 C16 -43.9(3) . . . . ?
C33 C28 P2 Ru1 10.1(2) . . . . ?
C29 C28 P2 Ru1 -171.0(2) . . . . ?
C39 C34 P1 C33 29.3(3) . . . . ?
C35 C34 P1 C33 -160.2(2) . . . . ?
C39 C34 P1 C40 136.4(2) . . . . ?
C35 C34 P1 C40 -53.1(3) . . . . ?
C39 C34 P1 Ru1 -89.7(2) . . . . ?
C35 C34 P1 Ru1 80.8(2) . . . . ?
C32 C33 P1 C34 41.7(3) . . . . ?
C28 C33 P1 C34 -142.7(2) . . . . ?
C32 C33 P1 C40 -70.1(2) . . . . ?
C28 C33 P1 C40 105.5(2) . . . . ?
C32 C33 P1 Ru1 164.0(2) . . . . ?
C28 C33 P1 Ru1 -20.4(2) . . . . ?
C41 C40 P1 C34 176.8(2) . . . . ?
C45 C40 P1 C34 -4.9(3) . . . . ?
C41 C40 P1 C33 -72.3(2) . . . . ?
C45 C40 P1 C33 106.0(3) . . . . ?
C41 C40 P1 Ru1 46.1(2) . . . . ?
C45 C40 P1 Ru1 -135.7(2) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_common            PP-NO2
