# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1907146'
loop_
_audit_author_name
_audit_author_address
'Andrea Rossin'
;CNR-ICCOM
Italy
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;

_audit_creation_date             2019-03-05T16:24:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C20 H35 B N3 O P Ru'
_chemical_formula_moiety         'C20 H35 B N3 O P Ru'
_chemical_formula_weight         476.36

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9558(3)
_cell_length_b                   15.4562(4)
_cell_length_c                   19.3998(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4484.45(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_colour            yellow
_exptl_crystal_description       prism
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984

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

_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   none

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

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      32.79
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_number            20021
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.636
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             4564
_reflns_number_gt                3809
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+4.2050P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4564
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0538
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.066

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.24510(15) 0.01500(14) 0.12855(12) 0.0196(5) Uani 1 1 d . . . . .
C2 C 0.23977(16) -0.06557(15) 0.10546(13) 0.0254(5) Uani 1 1 d . . . . .
H2 H 0.265402 -0.110414 0.132501 0.03 Uiso 1 1 calc R U . . .
C3 C 0.19552(17) -0.08940(15) 0.03912(13) 0.0271(6) Uani 1 1 d . . . . .
H3A H 0.241661 -0.103097 0.004187 0.033 Uiso 1 1 calc R U . . .
H3B H 0.1583 -0.141655 0.046023 0.033 Uiso 1 1 calc R U . . .
C4 C 0.13833(17) -0.01707(16) 0.01371(13) 0.0267(6) Uani 1 1 d . . . . .
H4 H 0.092808 -0.028842 -0.019131 0.032 Uiso 1 1 calc R U . . .
C5 C 0.14961(15) 0.06313(15) 0.03589(12) 0.0212(5) Uani 1 1 d . . . . .
C6 C 0.28630(15) 0.03900(14) 0.19647(12) 0.0204(5) Uani 1 1 d . . . . .
H6A H 0.346622 0.063411 0.188494 0.024 Uiso 1 1 calc R U . . .
H6B H 0.293009 -0.013625 0.2251 0.024 Uiso 1 1 calc R U . . .
C7 C 0.05360(16) 0.14977(16) -0.04830(12) 0.0242(5) Uani 1 1 d . . . . .
C8 C 0.01249(16) 0.22846(16) -0.04109(13) 0.0257(5) Uani 1 1 d . . . . .
H8 H -0.024108 0.256354 -0.074382 0.031 Uiso 1 1 calc R U . . .
C9 C 0.03437(15) 0.26023(15) 0.02440(13) 0.0226(5) Uani 1 1 d . . . . .
C10 C 0.05422(19) 0.09103(17) -0.10909(13) 0.0330(6) Uani 1 1 d . . . . .
H10A H 0.014686 0.041683 -0.100309 0.05 Uiso 1 1 calc R U . . .
H10B H 0.115205 0.070179 -0.117176 0.05 Uiso 1 1 calc R U . . .
H10C H 0.033179 0.12256 -0.149804 0.05 Uiso 1 1 calc R U . . .
C11 C 0.00810(18) 0.34371(16) 0.05727(14) 0.0328(6) Uani 1 1 d . . . . .
H11A H -0.016151 0.332434 0.103329 0.049 Uiso 1 1 calc R U . . .
H11B H -0.03746 0.372275 0.028982 0.049 Uiso 1 1 calc R U . . .
H11C H 0.060668 0.381264 0.061089 0.049 Uiso 1 1 calc R U . . .
C12 C 0.30011(15) 0.17974(15) 0.29833(13) 0.0226(5) Uani 1 1 d . . . . .
C13 C 0.35090(16) 0.24136(16) 0.25002(14) 0.0288(6) Uani 1 1 d . . . . .
H13A H 0.396866 0.272349 0.276225 0.043 Uiso 1 1 calc R U . . .
H13B H 0.308953 0.283077 0.229981 0.043 Uiso 1 1 calc R U . . .
H13C H 0.379249 0.207957 0.213069 0.043 Uiso 1 1 calc R U . . .
C14 C 0.36860(16) 0.12102(17) 0.33396(14) 0.0294(6) Uani 1 1 d . . . . .
H14A H 0.398685 0.085119 0.299385 0.044 Uiso 1 1 calc R U . . .
H14B H 0.337961 0.083732 0.367298 0.044 Uiso 1 1 calc R U . . .
H14C H 0.412921 0.156689 0.357977 0.044 Uiso 1 1 calc R U . . .
C15 C 0.25194(17) 0.23473(17) 0.35262(14) 0.0304(6) Uani 1 1 d . . . . .
H15A H 0.225291 0.196783 0.387485 0.046 Uiso 1 1 calc R U . . .
H15B H 0.204832 0.268826 0.330373 0.046 Uiso 1 1 calc R U . . .
H15C H 0.294924 0.273748 0.37471 0.046 Uiso 1 1 calc R U . . .
C16 C 0.13993(15) 0.05220(15) 0.29920(12) 0.0206(5) Uani 1 1 d . . . . .
C17 C 0.18664(17) 0.00417(17) 0.35807(13) 0.0297(6) Uani 1 1 d . . . . .
H17A H 0.144024 -0.034909 0.380503 0.045 Uiso 1 1 calc R U . . .
H17B H 0.209034 0.0461 0.3918 0.045 Uiso 1 1 calc R U . . .
H17C H 0.236773 -0.029443 0.339596 0.045 Uiso 1 1 calc R U . . .
C18 C 0.06583(16) 0.11020(17) 0.32910(13) 0.0273(6) Uani 1 1 d . . . . .
H18A H 0.034932 0.1401 0.291455 0.041 Uiso 1 1 calc R U . . .
H18B H 0.092397 0.152937 0.360287 0.041 Uiso 1 1 calc R U . . .
H18C H 0.022956 0.074486 0.354598 0.041 Uiso 1 1 calc R U . . .
C19 C 0.09584(16) -0.01555(15) 0.25285(13) 0.0237(5) Uani 1 1 d . . . . .
H19A H 0.141009 -0.057069 0.237193 0.036 Uiso 1 1 calc R U . . .
H19B H 0.068925 0.013085 0.212845 0.036 Uiso 1 1 calc R U . . .
H19C H 0.049338 -0.046087 0.278834 0.036 Uiso 1 1 calc R U . . .
C20 C 0.11326(16) 0.28065(15) 0.20211(13) 0.0225(5) Uani 1 1 d . . . . .
B1 B 0.27737(19) 0.16382(17) 0.07366(15) 0.0219(6) Uani 1 1 d . . . . .
H100 H 0.2583(17) 0.2240(17) 0.1121(13) 0.033 Uiso 1 1 d . U . . .
H102 H 0.3481(17) 0.1465(17) 0.0872(13) 0.033 Uiso 1 1 d . U . . .
H101 H 0.2681(17) 0.1870(16) 0.0217(14) 0.033 Uiso 1 1 d . U . . .
N1 N 0.20920(12) 0.08735(12) 0.08996(10) 0.0179(4) Uani 1 1 d . . . . .
N2 N 0.09801(13) 0.13533(12) 0.01239(10) 0.0210(4) Uani 1 1 d . . . . .
N3 N 0.08649(13) 0.20370(12) 0.05682(10) 0.0201(4) Uani 1 1 d . . . . .
O1 O 0.09077(12) 0.34099(11) 0.23350(9) 0.0317(4) Uani 1 1 d . . . . .
P1 P 0.21697(4) 0.11931(4) 0.24340(3) 0.01676(13) Uani 1 1 d . . . . .
Ru1 Ru 0.15077(2) 0.18686(2) 0.15253(2) 0.01596(6) Uani 1 1 d . . . . .
H103 H 0.0629(16) 0.1422(15) 0.1775(12) 0.024 Uiso 1 1 d . U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.326(3) . ?
C1 N1 1.449(3) . ?
C1 C6 1.501(3) . ?
C2 C3 1.493(3) . ?
C2 H2 0.95 . ?
C3 C4 1.491(3) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.323(3) . ?
C4 H4 0.95 . ?
C5 N1 1.426(3) . ?
C5 N2 1.431(3) . ?
C6 P1 1.856(2) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.370(3) . ?
C7 N2 1.370(3) . ?
C7 C10 1.488(3) . ?
C8 C9 1.401(3) . ?
C8 H8 0.95 . ?
C9 N3 1.329(3) . ?
C9 C11 1.492(3) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C14 1.533(3) . ?
C12 C15 1.533(3) . ?
C12 C13 1.537(3) . ?
C12 P1 1.885(2) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C19 1.530(3) . ?
C16 C17 1.531(3) . ?
C16 C18 1.539(3) . ?
C16 P1 1.891(2) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 O1 1.163(3) . ?
C20 Ru1 1.828(2) . ?
B1 N1 1.593(3) . ?
B1 Ru1 2.460(3) . ?
B1 H100 1.23(3) . ?
B1 H102 1.12(3) . ?
B1 H101 1.08(3) . ?
N1 Ru1 2.1454(18) . ?
N2 N3 1.375(3) . ?
N3 Ru1 2.1069(19) . ?
P1 Ru1 2.2756(6) . ?
Ru1 H100 1.88(3) . ?
Ru1 H103 1.56(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
C2 C1 N1 121.9(2) . . ?
C2 C1 C6 123.6(2) . . ?
N1 C1 C6 114.51(19) . . ?
C1 C2 C3 123.3(2) . . ?
C1 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C4 C3 C2 110.7(2) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 N1 124.4(2) . . ?
C4 C5 N2 123.9(2) . . ?
N1 C5 N2 111.50(19) . . ?
C1 C6 P1 111.50(15) . . ?
C1 C6 H6A 109.3 . . ?
P1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
P1 C6 H6B 109.3 . . ?
H6A C6 H6B 108 . . ?
C8 C7 N2 105.9(2) . . ?
C8 C7 C10 128.7(2) . . ?
N2 C7 C10 125.3(2) . . ?
C7 C8 C9 107.4(2) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N3 C9 C8 109.6(2) . . ?
N3 C9 C11 121.4(2) . . ?
C8 C9 C11 129.0(2) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C15 109.4(2) . . ?
C14 C12 C13 108.15(19) . . ?
C15 C12 C13 107.9(2) . . ?
C14 C12 P1 113.72(17) . . ?
C15 C12 P1 110.68(16) . . ?
C13 C12 P1 106.76(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C17 107.65(19) . . ?
C19 C16 C18 108.05(19) . . ?
C17 C16 C18 109.3(2) . . ?
C19 C16 P1 107.57(16) . . ?
C17 C16 P1 114.52(16) . . ?
C18 C16 P1 109.58(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 Ru1 178.9(2) . . ?
N1 B1 Ru1 59.42(11) . . ?
N1 B1 H100 107.1(12) . . ?
Ru1 B1 H100 48.2(12) . . ?
N1 B1 H102 112.3(13) . . ?
Ru1 B1 H102 127.9(14) . . ?
H100 B1 H102 104.9(18) . . ?
N1 B1 H101 110.4(14) . . ?
Ru1 B1 H101 115.7(14) . . ?
H100 B1 H101 106.7(18) . . ?
H102 B1 H101 114.8(19) . . ?
C5 N1 C1 114.14(18) . . ?
C5 N1 B1 116.66(18) . . ?
C1 N1 B1 115.99(18) . . ?
C5 N1 Ru1 110.47(14) . . ?
C1 N1 Ru1 114.33(14) . . ?
B1 N1 Ru1 80.85(13) . . ?
C7 N2 N3 110.66(19) . . ?
C7 N2 C5 131.5(2) . . ?
N3 N2 C5 117.85(18) . . ?
C9 N3 N2 106.38(19) . . ?
C9 N3 Ru1 139.98(16) . . ?
N2 N3 Ru1 113.61(13) . . ?
C6 P1 C12 103.89(11) . . ?
C6 P1 C16 104.74(10) . . ?
C12 P1 C16 110.50(11) . . ?
C6 P1 Ru1 99.78(8) . . ?
C12 P1 Ru1 119.84(8) . . ?
C16 P1 Ru1 115.47(7) . . ?
C20 Ru1 N3 103.05(9) . . ?
C20 Ru1 N1 172.43(9) . . ?
N3 Ru1 N1 77.04(7) . . ?
C20 Ru1 P1 95.15(8) . . ?
N3 Ru1 P1 159.70(5) . . ?
N1 Ru1 P1 86.11(5) . . ?
C20 Ru1 B1 132.71(10) . . ?
N3 Ru1 B1 79.69(8) . . ?
N1 Ru1 B1 39.73(8) . . ?
P1 Ru1 B1 94.62(7) . . ?
C20 Ru1 H100 103.9(8) . . ?
N3 Ru1 H100 89.1(8) . . ?
N1 Ru1 H100 68.6(8) . . ?
P1 Ru1 H100 95.2(8) . . ?
B1 Ru1 H100 29.1(8) . . ?
C20 Ru1 H103 85.9(9) . . ?
N3 Ru1 H103 86.8(9) . . ?
N1 Ru1 H103 101.6(9) . . ?
P1 Ru1 H103 85.6(9) . . ?
B1 Ru1 H103 140.9(9) . . ?
H100 Ru1 H103 170.0(12) . . ?

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 -1.1(4) . . . . ?
C6 C1 C2 C3 177.5(2) . . . . ?
C1 C2 C3 C4 -15.6(3) . . . . ?
C2 C3 C4 C5 19.4(3) . . . . ?
C3 C4 C5 N1 -6.7(4) . . . . ?
C3 C4 C5 N2 178.7(2) . . . . ?
C2 C1 C6 P1 -136.0(2) . . . . ?
N1 C1 C6 P1 42.7(2) . . . . ?
N2 C7 C8 C9 0.7(3) . . . . ?
C10 C7 C8 C9 -177.6(2) . . . . ?
C7 C8 C9 N3 -0.3(3) . . . . ?
C7 C8 C9 C11 178.9(2) . . . . ?
C4 C5 N1 C1 -11.2(3) . . . . ?
N2 C5 N1 C1 164.02(18) . . . . ?
C4 C5 N1 B1 128.5(2) . . . . ?
N2 C5 N1 B1 -56.3(3) . . . . ?
C4 C5 N1 Ru1 -141.7(2) . . . . ?
N2 C5 N1 Ru1 33.5(2) . . . . ?
C2 C1 N1 C5 15.0(3) . . . . ?
C6 C1 N1 C5 -163.74(19) . . . . ?
C2 C1 N1 B1 -124.9(2) . . . . ?
C6 C1 N1 B1 56.3(3) . . . . ?
C2 C1 N1 Ru1 143.56(19) . . . . ?
C6 C1 N1 Ru1 -35.2(2) . . . . ?
Ru1 B1 N1 C5 108.39(17) . . . . ?
Ru1 B1 N1 C1 -112.69(18) . . . . ?
C8 C7 N2 N3 -0.8(3) . . . . ?
C10 C7 N2 N3 177.5(2) . . . . ?
C8 C7 N2 C5 177.4(2) . . . . ?
C10 C7 N2 C5 -4.2(4) . . . . ?
C4 C5 N2 C7 -26.1(4) . . . . ?
N1 C5 N2 C7 158.6(2) . . . . ?
C4 C5 N2 N3 152.0(2) . . . . ?
N1 C5 N2 N3 -23.2(3) . . . . ?
C8 C9 N3 N2 -0.2(3) . . . . ?
C11 C9 N3 N2 -179.5(2) . . . . ?
C8 C9 N3 Ru1 -178.03(18) . . . . ?
C11 C9 N3 Ru1 2.7(4) . . . . ?
C7 N2 N3 C9 0.6(2) . . . . ?
C5 N2 N3 C9 -177.84(19) . . . . ?
C7 N2 N3 Ru1 179.11(15) . . . . ?
C5 N2 N3 Ru1 0.6(2) . . . . ?
C1 C6 P1 C12 -152.52(16) . . . . ?
C1 C6 P1 C16 91.50(17) . . . . ?
C1 C6 P1 Ru1 -28.27(16) . . . . ?
C14 C12 P1 C6 -43.5(2) . . . . ?
C15 C12 P1 C6 -167.14(17) . . . . ?
C13 C12 P1 C6 75.68(17) . . . . ?
C14 C12 P1 C16 68.3(2) . . . . ?
C15 C12 P1 C16 -55.29(19) . . . . ?
C13 C12 P1 C16 -172.47(15) . . . . ?
C14 C12 P1 Ru1 -153.62(15) . . . . ?
C15 C12 P1 Ru1 82.76(17) . . . . ?
C13 C12 P1 Ru1 -34.42(18) . . . . ?
C19 C16 P1 C6 -50.85(17) . . . . ?
C17 C16 P1 C6 68.75(19) . . . . ?
C18 C16 P1 C6 -168.08(16) . . . . ?
C19 C16 P1 C12 -162.16(15) . . . . ?
C17 C16 P1 C12 -42.6(2) . . . . ?
C18 C16 P1 C12 80.61(18) . . . . ?
C19 C16 P1 Ru1 57.81(17) . . . . ?
C17 C16 P1 Ru1 177.41(15) . . . . ?
C18 C16 P1 Ru1 -59.43(18) . . . . ?

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
_geom_hbond_publ_flag
C10 H10C O1 0.98 2.49 3.275(3) 137.3 8_565 yes

# 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
####################################################################### 
# 
# 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_2_PPh3
_database_code_depnum_ccdc_archive 'CCDC 1907148'
loop_
_audit_author_name
_audit_author_address
'Andrea Rossin'
;CNR-ICCOM
Italy
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;

_audit_creation_date             2019-03-05T14:48:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C38  H45  N3 O P2 Ru, C7 H8'
_chemical_formula_sum            'C45 H53 N3 O P2 Ru'
_chemical_formula_weight         814.91
_chemical_absolute_configuration unk

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.512(5)
_cell_length_b                   12.577(6)
_cell_length_c                   16.003(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.396(5)
_cell_angle_gamma                90
_cell_volume                     2007.6(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5753
_cell_measurement_theta_min      4.5670
_cell_measurement_theta_max      71.3740
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_colour            orange
_exptl_crystal_description       prism
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852

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

_exptl_absorpt_coefficient_mu    4.2
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.36642
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Onyx
_diffrn_detector_area_resol_mean 8.1241
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0339725
_diffrn_orient_matrix_ub_12      0.1104334
_diffrn_orient_matrix_ub_13      0.0290355
_diffrn_orient_matrix_ub_21      0.0844823
_diffrn_orient_matrix_ub_22      -0.0249975
_diffrn_orient_matrix_ub_23      0.0956558
_diffrn_orient_matrix_ub_31      0.1246986
_diffrn_orient_matrix_ub_32      0.0469139
_diffrn_orient_matrix_ub_33      -0.0172057
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.08
_diffrn_reflns_number            11249
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.47
_diffrn_reflns_theta_max         72.361
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.97
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.97
_diffrn_reflns_point_group_measured_fraction_full 0.837
_diffrn_reflns_point_group_measured_fraction_max 0.8
_reflns_Friedel_fraction_full    0.66
_reflns_Friedel_fraction_max     0.613
_reflns_Friedel_coverage         0.574
_reflns_number_total             6341
_reflns_number_gt                5539
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+3.3650P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6341
_refine_ls_number_parameters     483
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1681
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(2)
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.119

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8588(10) 0.0208(9) 0.1814(6) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.7521(11) 0.0963(9) 0.1540(7) 0.033(2) Uani 1 1 d . . . . .
H2 H 0.732501 0.128678 0.097719 0.04 Uiso 1 1 calc R U . . .
C3 C 0.6779(11) 0.1228(9) 0.2069(7) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.607778 0.173536 0.187433 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7049(11) 0.0747(10) 0.2912(7) 0.034(2) Uani 1 1 d . . . . .
H4 H 0.653391 0.091787 0.328651 0.04 Uiso 1 1 calc R U . . .
C5 C 0.8069(9) 0.0034(8) 0.3162(6) 0.025(2) Uani 1 1 d . . . . .
C7 C 0.8084(11) -0.0408(9) 0.4717(6) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.8912(11) -0.1038(10) 0.5345(6) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.88933 -0.112581 0.593106 0.043 Uiso 1 1 calc R U . . .
C9 C 0.9808(9) -0.1541(13) 0.4971(5) 0.0311(19) Uani 1 1 d . . . . .
C11 C 1.0941(11) -0.2277(11) 0.5380(6) 0.038(3) Uani 1 1 d . . . . .
H9A H 1.175364 -0.186406 0.566147 0.057 Uiso 1 1 calc R U . . .
H9B H 1.108978 -0.273571 0.492423 0.057 Uiso 1 1 calc R U . . .
H9C H 1.072504 -0.27167 0.582234 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6918(13) 0.0227(11) 0.4787(8) 0.036(3) Uani 1 1 d . . . . .
H10A H 0.60923 -0.002972 0.43521 0.054 Uiso 1 1 calc R U . . .
H10B H 0.705081 0.097837 0.467491 0.054 Uiso 1 1 calc R U . . .
H10C H 0.6846 0.014883 0.537992 0.054 Uiso 1 1 calc R U . . .
C6 C 0.9408(11) -0.0074(10) 0.1322(6) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.9262 0.020707 0.074827 0.041 Uiso 1 1 calc R U . . .
C12 C 1.2320(12) -0.0143(11) 0.2075(7) 0.039(3) Uani 1 1 d . . . . .
C13 C 1.2076(13) 0.0893(10) 0.2500(8) 0.042(3) Uani 1 1 d . . . . .
H13A H 1.293768 0.122705 0.281091 0.063 Uiso 1 1 calc R U . . .
H13B H 1.1591 0.074046 0.291802 0.063 Uiso 1 1 calc R U . . .
H13C H 1.154226 0.137653 0.204234 0.063 Uiso 1 1 calc R U . . .
C14 C 1.3505(12) -0.0732(12) 0.2717(8) 0.047(3) Uani 1 1 d . . . . .
H14A H 1.330602 -0.087841 0.326459 0.071 Uiso 1 1 calc R U . . .
H14B H 1.431179 -0.02904 0.284582 0.071 Uiso 1 1 calc R U . . .
H14C H 1.365362 -0.140364 0.245194 0.071 Uiso 1 1 calc R U . . .
C15 C 1.2759(13) 0.0201(11) 0.1275(8) 0.045(3) Uani 1 1 d . . . . .
H15A H 1.35188 0.069273 0.14732 0.067 Uiso 1 1 calc R U . . .
H15B H 1.200955 0.055614 0.083855 0.067 Uiso 1 1 calc R U . . .
H15C H 1.302573 -0.042719 0.100918 0.067 Uiso 1 1 calc R U . . .
C16 C 1.0709(11) -0.1886(10) 0.0840(6) 0.037(3) Uani 1 1 d . . . . .
C17 C 1.1960(13) -0.2601(10) 0.1102(8) 0.042(3) Uani 1 1 d . . . . .
H17A H 1.181547 -0.320591 0.069671 0.063 Uiso 1 1 calc R U . . .
H17B H 1.212543 -0.286049 0.170384 0.063 Uiso 1 1 calc R U . . .
H17C H 1.273685 -0.219056 0.10706 0.063 Uiso 1 1 calc R U . . .
C18 C 0.9466(12) -0.2570(11) 0.0684(7) 0.041(3) Uani 1 1 d . . . . .
H18A H 0.938056 -0.304611 0.018443 0.062 Uiso 1 1 calc R U . . .
H18B H 0.867245 -0.211202 0.055369 0.062 Uiso 1 1 calc R U . . .
H18C H 0.954134 -0.299192 0.121184 0.062 Uiso 1 1 calc R U . . .
C19 C 1.0558(13) -0.1341(14) -0.0038(7) 0.048(3) Uani 1 1 d . . . . .
H19A H 0.982042 -0.082748 -0.016548 0.071 Uiso 1 1 calc R U . . .
H19B H 1.036469 -0.187558 -0.050701 0.071 Uiso 1 1 calc R U . . .
H19C H 1.139235 -0.097008 -0.000537 0.071 Uiso 1 1 calc R U . . .
C20 C 1.1656(10) -0.2384(11) 0.3472(6) 0.034(3) Uani 1 1 d . . . . .
C21 C 0.7732(10) -0.3140(9) 0.3492(6) 0.028(2) Uani 1 1 d . . . . .
C22 C 0.6594(10) -0.2588(9) 0.3505(6) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.616475 -0.212031 0.303475 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6069(11) -0.2713(10) 0.4204(7) 0.038(3) Uani 1 1 d . . . . .
H23 H 0.529549 -0.233008 0.421508 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6714(13) -0.3418(12) 0.4888(8) 0.040(3) Uani 1 1 d . . . . .
H24 H 0.635617 -0.352661 0.535766 0.048 Uiso 1 1 calc R U . . .
C25 C 0.7843(12) -0.3948(10) 0.4888(7) 0.038(3) Uani 1 1 d . . . . .
H25 H 0.828404 -0.440544 0.536382 0.046 Uiso 1 1 calc R U . . .
C26 C 0.8346(11) -0.3818(10) 0.4194(6) 0.035(2) Uani 1 1 d . . . . .
H26 H 0.91262 -0.419886 0.419413 0.042 Uiso 1 1 calc R U . . .
C27 C 0.7035(10) -0.2774(9) 0.1624(6) 0.029(2) Uani 1 1 d . . . . .
C28 C 0.6407(9) -0.1785(8) 0.1479(6) 0.027(2) Uani 1 1 d . . . . .
H28 H 0.669986 -0.123869 0.190643 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5351(9) -0.1592(12) 0.0708(5) 0.031(2) Uani 1 1 d . . . . .
H29 H 0.492932 -0.091481 0.061597 0.037 Uiso 1 1 calc R U . . .
C30 C 0.4914(10) -0.2375(10) 0.0079(6) 0.032(2) Uani 1 1 d . . . . .
H30 H 0.418673 -0.224356 -0.044072 0.039 Uiso 1 1 calc R U . . .
C31 C 0.5550(11) -0.3362(9) 0.0214(6) 0.033(2) Uani 1 1 d . . . . .
H31 H 0.524898 -0.390876 -0.021234 0.04 Uiso 1 1 calc R U . . .
C32 C 0.6620(10) -0.3547(9) 0.0969(6) 0.030(2) Uani 1 1 d . . . . .
H32 H 0.707712 -0.420928 0.104093 0.036 Uiso 1 1 calc R U . . .
C33 C 0.9025(11) -0.4324(9) 0.2500(6) 0.032(2) Uani 1 1 d . . . . .
C34 C 0.8180(12) -0.5169(10) 0.2492(6) 0.036(2) Uani 1 1 d . . . . .
H34 H 0.733464 -0.50333 0.256935 0.044 Uiso 1 1 calc R U . . .
C35 C 0.8525(13) -0.6202(9) 0.2376(6) 0.042(3) Uani 1 1 d . . . . .
H35 H 0.791238 -0.676384 0.2356 0.051 Uiso 1 1 calc R U . . .
C36 C 0.9776(12) -0.6419(13) 0.2288(6) 0.044(3) Uani 1 1 d . . . . .
H36 H 1.003125 -0.712985 0.221987 0.052 Uiso 1 1 calc R U . . .
C37 C 1.0646(12) -0.5583(10) 0.2301(6) 0.040(3) Uani 1 1 d . . . . .
H37 H 1.149787 -0.572184 0.223555 0.048 Uiso 1 1 calc R U . . .
C38 C 1.0275(11) -0.4543(9) 0.2410(6) 0.032(2) Uani 1 1 d . . . . .
H38 H 1.087858 -0.397622 0.24222 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5299(13) -0.0028(11) -0.2861(10) 0.050(3) Uani 1 1 d . . . . .
H39 H 0.499028 0.046011 -0.333448 0.06 Uiso 1 1 calc R U . . .
C40 C 0.5725(14) 0.0340(14) -0.2020(10) 0.062(4) Uani 1 1 d . . . . .
H40 H 0.568952 0.10816 -0.191537 0.074 Uiso 1 1 calc R U . . .
C41 C 0.6210(17) -0.0345(19) -0.1309(13) 0.079(5) Uani 1 1 d . . . . .
H41 H 0.649558 -0.008354 -0.072177 0.095 Uiso 1 1 calc R U . . .
C42 C 0.6265(17) -0.142(2) -0.1479(14) 0.092(7) Uani 1 1 d . . . . .
H42 H 0.662697 -0.190645 -0.101053 0.11 Uiso 1 1 calc R U . . .
C43 C 0.5785(17) -0.1780(11) -0.2345(15) 0.073(5) Uani 1 1 d . . . . .
H43 H 0.578576 -0.252048 -0.246015 0.088 Uiso 1 1 calc R U . . .
C44 C 0.5310(16) -0.1085(13) -0.3034(12) 0.063(4) Uani 1 1 d . . . . .
C45 C 0.4813(16) -0.148(2) -0.3998(12) 0.089(5) Uani 1 1 d . . . . .
H45A H 0.557028 -0.151172 -0.422998 0.134 Uiso 1 1 calc R U . . .
H45B H 0.413684 -0.098421 -0.435432 0.134 Uiso 1 1 calc R U . . .
H45C H 0.441687 -0.218677 -0.401995 0.134 Uiso 1 1 calc R U . . .
N1 N 0.8767(9) -0.0271(9) 0.2615(6) 0.029(2) Uani 1 1 d . . . . .
N3 N 0.9546(8) -0.1200(7) 0.4141(5) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.8484(8) -0.0493(7) 0.3978(5) 0.0271(18) Uani 1 1 d . . . . .
O1 O 1.2638(7) -0.2886(8) 0.3764(5) 0.0422(19) Uani 1 1 d . . . . .
P1 P 1.0726(3) -0.0969(2) 0.17890(15) 0.0300(6) Uani 1 1 d . . . . .
P2 P 0.8520(3) -0.2937(2) 0.26172(17) 0.0277(6) Uani 1 1 d . . . . .
Ru1 Ru 1.02229(6) -0.14984(6) 0.30446(4) 0.0266(2) Uani 1 1 d . . . . .
H100 H 1.081(13) 0.014(12) 0.372(8) 0.05(4) Uiso 1 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 1.375(13) . ?
C1 C6 1.385(15) . ?
C1 C2 1.429(16) . ?
C2 C3 1.361(15) . ?
C2 H2 0.95 . ?
C3 C4 1.424(15) . ?
C3 H3 0.95 . ?
C4 C5 1.357(15) . ?
C4 H4 0.95 . ?
C5 N1 1.362(14) . ?
C5 N2 1.406(13) . ?
C7 C8 1.358(16) . ?
C7 N2 1.380(13) . ?
C7 C10 1.497(17) . ?
C8 C9 1.415(16) . ?
C8 H7 0.95 . ?
C9 N3 1.340(12) . ?
C9 C11 1.486(17) . ?
C11 H9A 0.98 . ?
C11 H9B 0.98 . ?
C11 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C6 P1 1.759(11) . ?
C6 H11 0.95 . ?
C12 C13 1.528(18) . ?
C12 C14 1.533(16) . ?
C12 C15 1.552(16) . ?
C12 P1 1.901(13) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C18 1.518(17) . ?
C16 C19 1.526(15) . ?
C16 C17 1.537(17) . ?
C16 P1 1.902(11) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 O1 1.173(13) . ?
C20 Ru1 1.824(12) . ?
C21 C22 1.389(15) . ?
C21 C26 1.395(15) . ?
C21 P2 1.856(10) . ?
C22 C23 1.404(15) . ?
C22 H22 0.95 . ?
C23 C24 1.405(17) . ?
C23 H23 0.95 . ?
C24 C25 1.361(18) . ?
C24 H24 0.95 . ?
C25 C26 1.383(15) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 C28 1.392(15) . ?
C27 C32 1.396(14) . ?
C27 P2 1.854(10) . ?
C28 C29 1.396(12) . ?
C28 H28 0.95 . ?
C29 C30 1.380(17) . ?
C29 H29 0.95 . ?
C30 C31 1.393(16) . ?
C30 H30 0.95 . ?
C31 C32 1.386(14) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 C34 1.383(16) . ?
C33 C38 1.393(15) . ?
C33 P2 1.851(12) . ?
C34 C35 1.376(17) . ?
C34 H34 0.95 . ?
C35 C36 1.393(17) . ?
C35 H35 0.95 . ?
C36 C37 1.39(2) . ?
C36 H36 0.95 . ?
C37 C38 1.392(16) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
C39 C44 1.36(2) . ?
C39 C40 1.36(2) . ?
C39 H39 0.95 . ?
C40 C41 1.39(3) . ?
C40 H40 0.95 . ?
C41 C42 1.38(4) . ?
C41 H41 0.95 . ?
C42 C43 1.39(3) . ?
C42 H42 0.95 . ?
C43 C44 1.37(2) . ?
C43 H43 0.95 . ?
C44 C45 1.54(2) . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
N1 Ru1 2.129(10) . ?
N3 N2 1.385(12) . ?
N3 Ru1 2.125(7) . ?
P1 Ru1 2.330(3) . ?
P2 Ru1 2.484(3) . ?

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 C6 119.4(10) . . ?
N1 C1 C2 116.2(9) . . ?
C6 C1 C2 124.4(9) . . ?
C3 C2 C1 121.3(9) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.2(10) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 117.5(10) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C4 C5 N1 122.2(9) . . ?
C4 C5 N2 124.7(9) . . ?
N1 C5 N2 113.0(9) . . ?
C8 C7 N2 107.0(10) . . ?
C8 C7 C10 127.2(10) . . ?
N2 C7 C10 125.7(10) . . ?
C7 C8 C9 107.7(9) . . ?
C7 C8 H7 126.1 . . ?
C9 C8 H7 126.1 . . ?
N3 C9 C8 108.7(10) . . ?
N3 C9 C11 121.4(9) . . ?
C8 C9 C11 129.8(8) . . ?
C9 C11 H9A 109.5 . . ?
C9 C11 H9B 109.5 . . ?
H9A C11 H9B 109.5 . . ?
C9 C11 H9C 109.5 . . ?
H9A C11 H9C 109.5 . . ?
H9B C11 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C6 P1 118.1(7) . . ?
C1 C6 H11 121 . . ?
P1 C6 H11 121 . . ?
C13 C12 C14 109.2(10) . . ?
C13 C12 C15 105.3(10) . . ?
C14 C12 C15 107.3(10) . . ?
C13 C12 P1 108.3(8) . . ?
C14 C12 P1 111.4(9) . . ?
C15 C12 P1 115.0(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C19 105.6(9) . . ?
C18 C16 C17 109.4(10) . . ?
C19 C16 C17 110.1(9) . . ?
C18 C16 P1 105.4(7) . . ?
C19 C16 P1 115.8(10) . . ?
C17 C16 P1 110.2(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 Ru1 174.9(11) . . ?
C22 C21 C26 118.4(9) . . ?
C22 C21 P2 122.3(8) . . ?
C26 C21 P2 119.2(8) . . ?
C21 C22 C23 120.9(10) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 118.5(11) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 121.0(11) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.8(11) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 121.5(11) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C28 C27 C32 118.5(9) . . ?
C28 C27 P2 117.9(7) . . ?
C32 C27 P2 123.1(8) . . ?
C27 C28 C29 120.4(10) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 120.6(12) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.3(9) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 120.2(10) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C27 120.9(10) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C34 C33 C38 118.2(11) . . ?
C34 C33 P2 121.4(9) . . ?
C38 C33 P2 120.4(9) . . ?
C35 C34 C33 122.0(11) . . ?
C35 C34 H34 119 . . ?
C33 C34 H34 119 . . ?
C34 C35 C36 119.7(12) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 119.2(13) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 120.3(11) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.6(11) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C44 C39 C40 121.0(15) . . ?
C44 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C41 121.3(18) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 118.1(18) . . ?
C42 C41 H41 120.9 . . ?
C40 C41 H41 120.9 . . ?
C41 C42 C43 119.3(17) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 121.2(17) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C39 C44 C43 118.9(16) . . ?
C39 C44 C45 119.7(18) . . ?
C43 C44 C45 121.4(18) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C5 N1 C1 122.1(10) . . ?
C5 N1 Ru1 118.4(7) . . ?
C1 N1 Ru1 119.5(7) . . ?
C9 N3 N2 107.1(8) . . ?
C9 N3 Ru1 138.1(8) . . ?
N2 N3 Ru1 114.7(5) . . ?
C7 N2 N3 109.5(8) . . ?
C7 N2 C5 132.2(9) . . ?
N3 N2 C5 118.2(7) . . ?
C6 P1 C12 105.6(6) . . ?
C6 P1 C16 104.0(5) . . ?
C12 P1 C16 108.0(5) . . ?
C6 P1 Ru1 100.7(4) . . ?
C12 P1 Ru1 111.8(3) . . ?
C16 P1 Ru1 124.6(4) . . ?
C33 P2 C27 102.0(5) . . ?
C33 P2 C21 99.0(5) . . ?
C27 P2 C21 101.9(4) . . ?
C33 P2 Ru1 120.6(4) . . ?
C27 P2 Ru1 119.6(4) . . ?
C21 P2 Ru1 110.3(3) . . ?
C20 Ru1 N3 104.5(4) . . ?
C20 Ru1 N1 171.2(5) . . ?
N3 Ru1 N1 75.2(3) . . ?
C20 Ru1 P1 96.4(3) . . ?
N3 Ru1 P1 152.6(3) . . ?
N1 Ru1 P1 81.4(3) . . ?
C20 Ru1 P2 95.6(4) . . ?
N3 Ru1 P2 87.5(2) . . ?
N1 Ru1 P2 93.3(2) . . ?
P1 Ru1 P2 108.08(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
_geom_hbond_publ_flag
C28 H28 N1 0.95 2.44 3.200(13) 137.3 . yes

# 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
####################################################################### 
# 
# 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_2_MeCN
_database_code_depnum_ccdc_archive 'CCDC 1907147'
loop_
_audit_author_name
_audit_author_address
'Andrea Rossin'
;CNR-ICCOM
Italy
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;

_audit_creation_date             2019-03-05T10:51:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C22 H33 N4 O P Ru'
_chemical_formula_moiety         'C22 H33 N4 O P Ru'
_chemical_formula_weight         501.56

#----------------------------------------------------------------------------#
#                   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                   8.4345(3)
_cell_length_b                   14.1852(3)
_cell_length_c                   20.2401(5)
_cell_angle_alpha                79.305(2)
_cell_angle_beta                 86.313(2)
_cell_angle_gamma                81.975(2)
_cell_volume                     2354.42(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12371
_cell_measurement_theta_min      4.4240
_cell_measurement_theta_max      70.5450
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_colour            red
_exptl_crystal_description       prism
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040.0

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

_exptl_absorpt_coefficient_mu    6.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.81088
_exptl_absorpt_correction_T_max  1
_oxdiff_exptl_absorpt_empirical_full_min 0.596
_oxdiff_exptl_absorpt_empirical_full_max 3.287
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Onyx
_diffrn_detector_area_resol_mean 8.1241
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0383709
_diffrn_orient_matrix_ub_12      0.0681567
_diffrn_orient_matrix_ub_13      0.0515835
_diffrn_orient_matrix_ub_21      0.1799636
_diffrn_orient_matrix_ub_22      -0.0075647
_diffrn_orient_matrix_ub_23      0.0124947
_diffrn_orient_matrix_ub_31      0.0147634
_diffrn_orient_matrix_ub_32      0.0878835
_diffrn_orient_matrix_ub_33      -0.0565016
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_number            23906
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.21
_diffrn_reflns_theta_max         70.811
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_reflns_Friedel_coverage         0
_reflns_number_total             8774
_reflns_number_gt                7226
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8774
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.085
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.102

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8122(4) 0.2726(2) 0.95659(15) 0.0194(7) Uani 1 1 d . . . . .
C2 C 0.7218(5) 0.2844(2) 1.01792(16) 0.0241(7) Uani 1 1 d . . . . .
H2 H 0.685433 0.229656 1.046062 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6879(5) 0.3722(3) 1.03616(16) 0.0272(8) Uani 1 1 d . . . . .
H3 H 0.628302 0.378143 1.076973 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7401(5) 0.4562(2) 0.99504(16) 0.0249(8) Uani 1 1 d . . . . .
H4 H 0.714106 0.518632 1.006529 0.03 Uiso 1 1 calc R U . . .
C5 C 0.8297(4) 0.4417(2) 0.93813(15) 0.0173(6) Uani 1 1 d . . . . .
C6 C 0.8445(4) 0.1871(2) 0.93244(16) 0.0198(7) Uani 1 1 d . . . . .
H6 H 0.801176 0.130763 0.954864 0.024 Uiso 1 1 calc R U . . .
C7 C 0.9098(4) 0.6105(2) 0.89593(16) 0.0205(7) Uani 1 1 d . . . . .
C8 C 0.9914(4) 0.6457(2) 0.83758(17) 0.0229(7) Uani 1 1 d . . . . .
H8 H 1.02439 0.708185 0.825901 0.027 Uiso 1 1 calc R U . . .
C9 C 1.0173(4) 0.5728(2) 0.79836(16) 0.0209(7) Uani 1 1 d . . . . .
C10 C 0.8520(5) 0.6614(2) 0.95258(17) 0.0266(8) Uani 1 1 d . . . . .
H10A H 0.893637 0.723759 0.945843 0.04 Uiso 1 1 calc R U . . .
H10B H 0.889634 0.621718 0.995002 0.04 Uiso 1 1 calc R U . . .
H10C H 0.734603 0.672218 0.954254 0.04 Uiso 1 1 calc R U . . .
C11 C 1.1028(5) 0.5716(2) 0.73187(17) 0.0248(8) Uani 1 1 d . . . . .
H11A H 1.209195 0.53414 0.738317 0.037 Uiso 1 1 calc R U . . .
H11B H 1.114208 0.638037 0.709805 0.037 Uiso 1 1 calc R U . . .
H11C H 1.041462 0.541821 0.703678 0.037 Uiso 1 1 calc R U . . .
C12 C 1.1665(4) 0.1078(2) 0.88537(16) 0.0220(7) Uani 1 1 d . . . . .
C13 C 1.2110(5) 0.1400(2) 0.94884(17) 0.0265(8) Uani 1 1 d . . . . .
H13A H 1.136877 0.118592 0.986138 0.04 Uiso 1 1 calc R U . . .
H13B H 1.204017 0.210744 0.940996 0.04 Uiso 1 1 calc R U . . .
H13C H 1.320663 0.111465 0.960143 0.04 Uiso 1 1 calc R U . . .
C14 C 1.2959(5) 0.1304(2) 0.82987(17) 0.0240(7) Uani 1 1 d . . . . .
H14A H 1.305746 0.199662 0.822224 0.036 Uiso 1 1 calc R U . . .
H14B H 1.265774 0.112954 0.788191 0.036 Uiso 1 1 calc R U . . .
H14C H 1.398733 0.093044 0.84382 0.036 Uiso 1 1 calc R U . . .
C15 C 1.1612(5) -0.0015(2) 0.90209(17) 0.0257(8) Uani 1 1 d . . . . .
H15A H 1.265011 -0.034212 0.918626 0.039 Uiso 1 1 calc R U . . .
H15B H 1.138126 -0.024748 0.861513 0.039 Uiso 1 1 calc R U . . .
H15C H 1.077141 -0.015495 0.936843 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8652(5) 0.1193(2) 0.80377(16) 0.0238(7) Uani 1 1 d . . . . .
C17 C 0.7966(5) 0.0301(3) 0.84465(19) 0.0307(8) Uani 1 1 d . . . . .
H17A H 0.741943 -0.00049 0.81462 0.046 Uiso 1 1 calc R U . . .
H17B H 0.720241 0.050266 0.879526 0.046 Uiso 1 1 calc R U . . .
H17C H 0.884146 -0.016198 0.865806 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7218(5) 0.1889(3) 0.77216(19) 0.0308(8) Uani 1 1 d . . . . .
H18A H 0.761206 0.243119 0.741201 0.046 Uiso 1 1 calc R U . . .
H18B H 0.653178 0.213552 0.80778 0.046 Uiso 1 1 calc R U . . .
H18C H 0.659954 0.154279 0.747429 0.046 Uiso 1 1 calc R U . . .
C19 C 0.9762(5) 0.0889(3) 0.74609(17) 0.0288(8) Uani 1 1 d . . . . .
H19A H 1.063647 0.040145 0.764678 0.043 Uiso 1 1 calc R U . . .
H19B H 1.020787 0.145556 0.720477 0.043 Uiso 1 1 calc R U . . .
H19C H 0.915105 0.061658 0.716317 0.043 Uiso 1 1 calc R U . . .
C20 C 1.0635(4) 0.3380(2) 0.74032(17) 0.0209(7) Uani 1 1 d . . . . .
C21 C 1.3432(4) 0.3904(2) 0.86276(15) 0.0217(7) Uani 1 1 d . . . . .
C22 C 1.4945(5) 0.4282(3) 0.8643(2) 0.0338(9) Uani 1 1 d . . . . .
H22A H 1.583051 0.380777 0.852797 0.051 Uiso 1 1 calc R U . . .
H22B H 1.507877 0.440827 0.909458 0.051 Uiso 1 1 calc R U . . .
H22C H 1.494383 0.488599 0.831593 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3702(4) 0.5593(2) 0.58564(15) 0.0181(7) Uani 1 1 d . . . . .
C26 C 0.3950(5) 0.4596(2) 0.60102(17) 0.0256(8) Uani 1 1 d . . . . .
H26 H 0.341275 0.420261 0.579114 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5063(5) 0.4198(2) 0.65183(18) 0.0269(8) Uani 1 1 d . . . . .
H25 H 0.53047 0.351501 0.663421 0.032 Uiso 1 1 calc R U . . .
C24 C 0.5787(5) 0.4764(2) 0.68414(16) 0.0235(7) Uani 1 1 d . . . . .
H24 H 0.654197 0.44748 0.717232 0.028 Uiso 1 1 calc R U . . .
C23 C 0.5419(4) 0.5805(2) 0.66867(15) 0.0191(7) Uani 1 1 d . . . . .
C28 C 0.6019(4) 0.6434(2) 0.70199(16) 0.0204(7) Uani 1 1 d . . . . .
H28 H 0.670248 0.620011 0.738618 0.025 Uiso 1 1 calc R U . . .
C29 C 0.1972(4) 0.5820(2) 0.48307(16) 0.0213(7) Uani 1 1 d . . . . .
C30 C 0.1220(5) 0.6640(2) 0.44540(17) 0.0244(7) Uani 1 1 d . . . . .
H30 H 0.062734 0.667631 0.406457 0.029 Uiso 1 1 calc R U . . .
C31 C 0.1490(4) 0.7421(2) 0.47520(15) 0.0196(7) Uani 1 1 d . . . . .
C32 C 0.2057(5) 0.4808(2) 0.47119(18) 0.0268(8) Uani 1 1 d . . . . .
H32A H 0.158677 0.481138 0.428095 0.04 Uiso 1 1 calc R U . . .
H32B H 0.146108 0.443161 0.507565 0.04 Uiso 1 1 calc R U . . .
H32C H 0.317916 0.451397 0.470124 0.04 Uiso 1 1 calc R U . . .
C33 C 0.0963(5) 0.8477(2) 0.45310(18) 0.0277(8) Uani 1 1 d . . . . .
H33A H 0.097553 0.881201 0.491221 0.042 Uiso 1 1 calc R U . . .
H33B H -0.01258 0.857025 0.436668 0.042 Uiso 1 1 calc R U . . .
H33C H 0.169341 0.87403 0.41692 0.042 Uiso 1 1 calc R U . . .
C34 C 0.4719(4) 0.8182(2) 0.75302(16) 0.0225(7) Uani 1 1 d . . . . .
C35 C 0.5804(5) 0.7781(3) 0.81327(16) 0.0259(8) Uani 1 1 d . . . . .
H35A H 0.685222 0.801064 0.803424 0.039 Uiso 1 1 calc R U . . .
H35B H 0.5942 0.707257 0.820998 0.039 Uiso 1 1 calc R U . . .
H35C H 0.530637 0.800713 0.8536 0.039 Uiso 1 1 calc R U . . .
C36 C 0.4515(5) 0.9287(2) 0.73979(18) 0.0279(8) Uani 1 1 d . . . . .
H36A H 0.383774 0.953499 0.701187 0.042 Uiso 1 1 calc R U . . .
H36B H 0.556768 0.951095 0.730096 0.042 Uiso 1 1 calc R U . . .
H36C H 0.401035 0.952376 0.779617 0.042 Uiso 1 1 calc R U . . .
C37 C 0.3078(4) 0.7854(3) 0.77387(16) 0.0246(7) Uani 1 1 d . . . . .
H37A H 0.273131 0.801819 0.817948 0.037 Uiso 1 1 calc R U . . .
H37B H 0.31533 0.715219 0.776511 0.037 Uiso 1 1 calc R U . . .
H37C H 0.229728 0.818095 0.74049 0.037 Uiso 1 1 calc R U . . .
C38 C 0.7383(4) 0.8223(2) 0.64094(16) 0.0209(7) Uani 1 1 d . . . . .
C39 C 0.6981(5) 0.9202(2) 0.59481(17) 0.0253(7) Uani 1 1 d . . . . .
H39A H 0.639722 0.966571 0.62094 0.038 Uiso 1 1 calc R U . . .
H39B H 0.631452 0.912635 0.558702 0.038 Uiso 1 1 calc R U . . .
H39C H 0.797473 0.944042 0.575232 0.038 Uiso 1 1 calc R U . . .
C40 C 0.8315(5) 0.7504(3) 0.59945(17) 0.0265(8) Uani 1 1 d . . . . .
H40A H 0.763447 0.740314 0.564584 0.04 Uiso 1 1 calc R U . . .
H40B H 0.862731 0.688498 0.629138 0.04 Uiso 1 1 calc R U . . .
H40C H 0.927761 0.776489 0.578247 0.04 Uiso 1 1 calc R U . . .
C41 C 0.8521(5) 0.8337(3) 0.69429(18) 0.0296(8) Uani 1 1 d . . . . .
H41A H 0.952076 0.853392 0.672171 0.044 Uiso 1 1 calc R U . . .
H41B H 0.875336 0.771931 0.72507 0.044 Uiso 1 1 calc R U . . .
H41C H 0.801463 0.883186 0.719685 0.044 Uiso 1 1 calc R U . . .
C42 C 0.2891(4) 0.8964(2) 0.58557(16) 0.0210(7) Uani 1 1 d . . . . .
C43 C 0.5741(5) 0.8030(2) 0.44646(17) 0.0225(7) Uani 1 1 d . . . . .
C44 C 0.6394(5) 0.8258(3) 0.37785(18) 0.0325(9) Uani 1 1 d . . . . .
H44A H 0.551455 0.848471 0.347057 0.049 Uiso 1 1 calc R U . . .
H44B H 0.702105 0.76772 0.365411 0.049 Uiso 1 1 calc R U . . .
H44C H 0.708598 0.876614 0.374903 0.049 Uiso 1 1 calc R U . . .
N1 N 0.8689(3) 0.35522(18) 0.91942(12) 0.0167(5) Uani 1 1 d . . . . .
N2 N 0.8901(3) 0.51756(18) 0.89123(12) 0.0174(6) Uani 1 1 d . . . . .
N3 N 0.9556(4) 0.49517(18) 0.83084(12) 0.0187(6) Uani 1 1 d . . . . .
N4 N 1.2244(4) 0.36212(19) 0.86038(13) 0.0194(6) Uani 1 1 d . . . . .
N5 N 0.4411(3) 0.61770(17) 0.61592(12) 0.0162(5) Uani 1 1 d . . . . .
N6 N 0.2665(3) 0.61071(18) 0.53439(13) 0.0185(6) Uani 1 1 d . . . . .
N7 N 0.2353(3) 0.70982(18) 0.52900(13) 0.0179(6) Uani 1 1 d . . . . .
N8 N 0.5233(4) 0.78600(19) 0.50024(14) 0.0222(6) Uani 1 1 d . . . . .
O1 O 1.1051(3) 0.33223(17) 0.68492(11) 0.0281(6) Uani 1 1 d . . . . .
O2 O 0.2335(4) 0.97621(17) 0.58488(13) 0.0355(7) Uani 1 1 d . . . . .
P2 P 0.54778(10) 0.76907(5) 0.67455(4) 0.01638(17) Uani 1 1 d . . . . .
P1 P 0.96859(10) 0.18439(5) 0.85850(4) 0.01684(17) Uani 1 1 d . . . . .
Ru1 Ru 0.98735(3) 0.34610(2) 0.82623(2) 0.01450(7) Uani 1 1 d . . . . .
H100 H 0.829(5) 0.350(3) 0.7998(18) 0.022 Uiso 1 1 d . U . . .
Ru2 Ru 0.37134(3) 0.76790(2) 0.59303(2) 0.01488(7) Uani 1 1 d . . . . .
H101 H 0.247(5) 0.747(3) 0.6505(18) 0.022 Uiso 1 1 d . U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.376(5) . ?
C1 N1 1.397(4) . ?
C1 C2 1.439(5) . ?
C2 C3 1.352(5) . ?
C2 H2 0.95 . ?
C3 C4 1.427(5) . ?
C3 H3 0.95 . ?
C4 C5 1.369(5) . ?
C4 H4 0.95 . ?
C5 N1 1.342(4) . ?
C5 N2 1.425(4) . ?
C6 P1 1.774(3) . ?
C6 H6 0.95 . ?
C7 N2 1.373(4) . ?
C7 C8 1.375(5) . ?
C7 C10 1.486(5) . ?
C8 C9 1.402(5) . ?
C8 H8 0.95 . ?
C9 N3 1.328(4) . ?
C9 C11 1.487(5) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.526(5) . ?
C12 C15 1.531(4) . ?
C12 C14 1.537(5) . ?
C12 P1 1.911(4) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C19 1.536(5) . ?
C16 C17 1.540(5) . ?
C16 C18 1.542(5) . ?
C16 P1 1.890(4) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 O1 1.167(4) . ?
C20 Ru1 1.833(3) . ?
C21 N4 1.137(5) . ?
C21 C22 1.456(5) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C27 N5 1.339(4) . ?
C27 C26 1.378(4) . ?
C27 N6 1.425(4) . ?
C26 C25 1.420(5) . ?
C26 H26 0.95 . ?
C25 C24 1.352(5) . ?
C25 H25 0.95 . ?
C24 C23 1.446(4) . ?
C24 H24 0.95 . ?
C23 C28 1.378(5) . ?
C23 N5 1.387(4) . ?
C28 P2 1.770(3) . ?
C28 H28 0.95 . ?
C29 C30 1.364(5) . ?
C29 N6 1.374(4) . ?
C29 C32 1.492(5) . ?
C30 C31 1.406(5) . ?
C30 H30 0.95 . ?
C31 N7 1.322(4) . ?
C31 C33 1.494(5) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C36 1.527(5) . ?
C34 C37 1.531(5) . ?
C34 C35 1.546(4) . ?
C34 P2 1.890(4) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C39 1.530(4) . ?
C38 C41 1.535(5) . ?
C38 C40 1.541(5) . ?
C38 P2 1.903(4) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 O2 1.162(4) . ?
C42 Ru2 1.839(3) . ?
C43 N8 1.139(4) . ?
C43 C44 1.457(5) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
N1 Ru1 2.094(3) . ?
N2 N3 1.381(4) . ?
N3 Ru1 2.113(3) . ?
N4 Ru1 2.211(3) . ?
N5 Ru2 2.102(2) . ?
N6 N7 1.379(4) . ?
N7 Ru2 2.127(3) . ?
N8 Ru2 2.200(3) . ?
P2 Ru2 2.2957(8) . ?
P1 Ru1 2.2903(8) . ?
Ru1 H100 1.46(4) . ?
Ru2 H101 1.53(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
C6 C1 N1 118.8(3) . . ?
C6 C1 C2 124.8(3) . . ?
N1 C1 C2 116.4(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 116.2(3) . . ?
C5 C4 H4 121.9 . . ?
C3 C4 H4 121.9 . . ?
N1 C5 C4 124.2(3) . . ?
N1 C5 N2 112.2(3) . . ?
C4 C5 N2 123.6(3) . . ?
C1 C6 P1 118.5(2) . . ?
C1 C6 H6 120.8 . . ?
P1 C6 H6 120.8 . . ?
N2 C7 C8 105.6(3) . . ?
N2 C7 C10 126.3(3) . . ?
C8 C7 C10 128.1(3) . . ?
C7 C8 C9 107.8(3) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
N3 C9 C8 109.3(3) . . ?
N3 C9 C11 120.5(3) . . ?
C8 C9 C11 130.1(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C15 107.7(3) . . ?
C13 C12 C14 108.8(3) . . ?
C15 C12 C14 109.7(3) . . ?
C13 C12 P1 106.3(2) . . ?
C15 C12 P1 115.3(3) . . ?
C14 C12 P1 108.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C17 109.6(3) . . ?
C19 C16 C18 107.7(3) . . ?
C17 C16 C18 106.8(3) . . ?
C19 C16 P1 112.1(3) . . ?
C17 C16 P1 112.2(2) . . ?
C18 C16 P1 108.3(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 Ru1 176.9(3) . . ?
N4 C21 C22 178.6(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C27 C26 124.4(3) . . ?
N5 C27 N6 113.0(2) . . ?
C26 C27 N6 122.7(3) . . ?
C27 C26 C25 115.5(3) . . ?
C27 C26 H26 122.2 . . ?
C25 C26 H26 122.2 . . ?
C24 C25 C26 121.9(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C28 C23 N5 119.1(3) . . ?
C28 C23 C24 124.4(3) . . ?
N5 C23 C24 116.5(3) . . ?
C23 C28 P2 118.0(2) . . ?
C23 C28 H28 121 . . ?
P2 C28 H28 121 . . ?
C30 C29 N6 106.6(3) . . ?
C30 C29 C32 127.4(3) . . ?
N6 C29 C32 126.0(3) . . ?
C29 C30 C31 107.0(3) . . ?
C29 C30 H30 126.5 . . ?
C31 C30 H30 126.5 . . ?
N7 C31 C30 109.8(3) . . ?
N7 C31 C33 121.3(3) . . ?
C30 C31 C33 128.9(3) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C37 108.2(3) . . ?
C36 C34 C35 110.0(3) . . ?
C37 C34 C35 106.5(3) . . ?
C36 C34 P2 111.1(2) . . ?
C37 C34 P2 108.1(2) . . ?
C35 C34 P2 112.7(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C41 108.9(3) . . ?
C39 C38 C40 109.0(3) . . ?
C41 C38 C40 106.3(3) . . ?
C39 C38 P2 110.7(2) . . ?
C41 C38 P2 115.7(2) . . ?
C40 C38 P2 106.0(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C42 Ru2 175.8(3) . . ?
N8 C43 C44 179.3(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C5 N1 C1 120.9(3) . . ?
C5 N1 Ru1 119.9(2) . . ?
C1 N1 Ru1 118.6(2) . . ?
C7 N2 N3 110.5(2) . . ?
C7 N2 C5 132.1(3) . . ?
N3 N2 C5 117.1(2) . . ?
C9 N3 N2 106.7(3) . . ?
C9 N3 Ru1 135.9(2) . . ?
N2 N3 Ru1 114.70(17) . . ?
C21 N4 Ru1 160.9(2) . . ?
C27 N5 C23 121.1(2) . . ?
C27 N5 Ru2 119.1(2) . . ?
C23 N5 Ru2 119.2(2) . . ?
C29 N6 N7 109.9(2) . . ?
C29 N6 C27 132.3(3) . . ?
N7 N6 C27 117.6(3) . . ?
C31 N7 N6 106.7(3) . . ?
C31 N7 Ru2 137.6(2) . . ?
N6 N7 Ru2 114.19(19) . . ?
C43 N8 Ru2 166.4(3) . . ?
C28 P2 C34 105.21(15) . . ?
C28 P2 C38 107.32(16) . . ?
C34 P2 C38 108.92(15) . . ?
C28 P2 Ru2 100.70(11) . . ?
C34 P2 Ru2 119.32(12) . . ?
C38 P2 Ru2 113.99(10) . . ?
C6 P1 C16 105.98(17) . . ?
C6 P1 C12 106.82(15) . . ?
C16 P1 C12 108.69(15) . . ?
C6 P1 Ru1 99.91(11) . . ?
C16 P1 Ru1 120.06(10) . . ?
C12 P1 Ru1 113.91(11) . . ?
C20 Ru1 N1 172.05(13) . . ?
C20 Ru1 N3 105.48(12) . . ?
N1 Ru1 N3 75.32(10) . . ?
C20 Ru1 N4 93.37(13) . . ?
N1 Ru1 N4 94.54(10) . . ?
N3 Ru1 N4 79.31(11) . . ?
C20 Ru1 P1 95.56(10) . . ?
N1 Ru1 P1 83.27(7) . . ?
N3 Ru1 P1 158.56(8) . . ?
N4 Ru1 P1 103.95(7) . . ?
C20 Ru1 H100 85.5(15) . . ?
N1 Ru1 H100 86.6(15) . . ?
N3 Ru1 H100 93.3(14) . . ?
N4 Ru1 H100 171.9(13) . . ?
P1 Ru1 H100 84.2(13) . . ?
C42 Ru2 N5 170.60(13) . . ?
C42 Ru2 N7 105.84(12) . . ?
N5 Ru2 N7 75.60(10) . . ?
C42 Ru2 N8 95.78(13) . . ?
N5 Ru2 N8 93.62(10) . . ?
N7 Ru2 N8 79.91(11) . . ?
C42 Ru2 P2 95.50(11) . . ?
N5 Ru2 P2 82.63(8) . . ?
N7 Ru2 P2 158.22(7) . . ?
N8 Ru2 P2 102.60(8) . . ?
C42 Ru2 H101 87.2(13) . . ?
N5 Ru2 H101 83.5(13) . . ?
N7 Ru2 H101 90.0(15) . . ?
N8 Ru2 H101 169.9(15) . . ?
P2 Ru2 H101 86.6(14) . . ?

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
C6 C1 C2 C3 -176.2(4) . . . . ?
N1 C1 C2 C3 3.1(5) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
C3 C4 C5 N1 0.4(5) . . . . ?
C3 C4 C5 N2 179.4(3) . . . . ?
N1 C1 C6 P1 4.5(4) . . . . ?
C2 C1 C6 P1 -176.1(3) . . . . ?
N2 C7 C8 C9 0.8(4) . . . . ?
C10 C7 C8 C9 -178.5(3) . . . . ?
C7 C8 C9 N3 -0.4(4) . . . . ?
C7 C8 C9 C11 -178.2(4) . . . . ?
N5 C27 C26 C25 -1.2(5) . . . . ?
N6 C27 C26 C25 177.9(3) . . . . ?
C27 C26 C25 C24 2.0(5) . . . . ?
C26 C25 C24 C23 1.3(6) . . . . ?
C25 C24 C23 C28 175.6(4) . . . . ?
C25 C24 C23 N5 -5.3(5) . . . . ?
N5 C23 C28 P2 -0.7(4) . . . . ?
C24 C23 C28 P2 178.3(3) . . . . ?
N6 C29 C30 C31 0.4(4) . . . . ?
C32 C29 C30 C31 -178.9(3) . . . . ?
C29 C30 C31 N7 -0.6(4) . . . . ?
C29 C30 C31 C33 178.5(3) . . . . ?
C4 C5 N1 C1 3.1(5) . . . . ?
N2 C5 N1 C1 -176.0(3) . . . . ?
C4 C5 N1 Ru1 174.0(3) . . . . ?
N2 C5 N1 Ru1 -5.1(4) . . . . ?
C6 C1 N1 C5 174.6(3) . . . . ?
C2 C1 N1 C5 -4.8(4) . . . . ?
C6 C1 N1 Ru1 3.7(4) . . . . ?
C2 C1 N1 Ru1 -175.7(2) . . . . ?
C8 C7 N2 N3 -0.9(4) . . . . ?
C10 C7 N2 N3 178.4(3) . . . . ?
C8 C7 N2 C5 172.8(3) . . . . ?
C10 C7 N2 C5 -7.8(6) . . . . ?
N1 C5 N2 C7 -163.9(3) . . . . ?
C4 C5 N2 C7 17.0(6) . . . . ?
N1 C5 N2 N3 9.5(4) . . . . ?
C4 C5 N2 N3 -169.6(3) . . . . ?
C8 C9 N3 N2 -0.2(4) . . . . ?
C11 C9 N3 N2 177.9(3) . . . . ?
C8 C9 N3 Ru1 -159.9(3) . . . . ?
C11 C9 N3 Ru1 18.2(5) . . . . ?
C7 N2 N3 C9 0.7(4) . . . . ?
C5 N2 N3 C9 -174.1(3) . . . . ?
C7 N2 N3 Ru1 165.3(2) . . . . ?
C5 N2 N3 Ru1 -9.5(3) . . . . ?
C26 C27 N5 C23 -3.1(5) . . . . ?
N6 C27 N5 C23 177.7(3) . . . . ?
C26 C27 N5 Ru2 -173.8(3) . . . . ?
N6 C27 N5 Ru2 7.1(4) . . . . ?
C28 C23 N5 C27 -174.7(3) . . . . ?
C24 C23 N5 C27 6.2(5) . . . . ?
C28 C23 N5 Ru2 -4.1(4) . . . . ?
C24 C23 N5 Ru2 176.9(2) . . . . ?
C30 C29 N6 N7 -0.1(4) . . . . ?
C32 C29 N6 N7 179.2(3) . . . . ?
C30 C29 N6 C27 -174.1(3) . . . . ?
C32 C29 N6 C27 5.2(6) . . . . ?
N5 C27 N6 C29 165.0(3) . . . . ?
C26 C27 N6 C29 -14.2(6) . . . . ?
N5 C27 N6 N7 -8.7(4) . . . . ?
C26 C27 N6 N7 172.1(3) . . . . ?
C30 C31 N7 N6 0.5(4) . . . . ?
C33 C31 N7 N6 -178.6(3) . . . . ?
C30 C31 N7 Ru2 164.8(3) . . . . ?
C33 C31 N7 Ru2 -14.3(5) . . . . ?
C29 N6 N7 C31 -0.3(4) . . . . ?
C27 N6 N7 C31 174.7(3) . . . . ?
C29 N6 N7 Ru2 -168.7(2) . . . . ?
C27 N6 N7 Ru2 6.3(3) . . . . ?
C23 C28 P2 C34 128.8(3) . . . . ?
C23 C28 P2 C38 -115.3(3) . . . . ?
C23 C28 P2 Ru2 4.2(3) . . . . ?
C36 C34 P2 C28 168.8(3) . . . . ?
C37 C34 P2 C28 -72.6(3) . . . . ?
C35 C34 P2 C28 44.8(3) . . . . ?
C36 C34 P2 C38 54.0(3) . . . . ?
C37 C34 P2 C38 172.6(2) . . . . ?
C35 C34 P2 C38 -70.0(3) . . . . ?
C36 C34 P2 Ru2 -79.3(3) . . . . ?
C37 C34 P2 Ru2 39.3(2) . . . . ?
C35 C34 P2 Ru2 156.7(2) . . . . ?
C1 C6 P1 C16 -134.4(3) . . . . ?
C1 C6 P1 C12 109.8(3) . . . . ?
C1 C6 P1 Ru1 -9.0(3) . . . . ?
C19 C16 P1 C6 -165.9(2) . . . . ?
C17 C16 P1 C6 -42.1(3) . . . . ?
C18 C16 P1 C6 75.4(3) . . . . ?
C19 C16 P1 C12 -51.4(3) . . . . ?
C17 C16 P1 C12 72.4(3) . . . . ?
C18 C16 P1 C12 -170.1(2) . . . . ?
C19 C16 P1 Ru1 82.2(2) . . . . ?
C17 C16 P1 Ru1 -154.0(2) . . . . ?
C18 C16 P1 Ru1 -36.4(3) . . . . ?

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
_geom_hbond_publ_flag
C13 H13B N4 0.98 2.46 3.335(4) 148 . yes
C14 H14A N4 0.98 2.56 3.421(4) 147.2 . yes
C30 H30 O1 0.95 2.4 3.347(4) 174.4 2_666 yes
C39 H39B N8 0.98 2.62 3.458(5) 144.1 . yes
C40 H40A N8 0.98 2.42 3.313(5) 150.5 . yes
C44 H44B O1 0.98 2.32 3.262(5) 161.5 2_766 yes
C44 H44C O2 0.98 2.5 3.367(5) 148 2_676 yes

# 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
