# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_sef3_24a_0m
_database_code_depnum_ccdc_archive 'CCDC 1570915'
_audit_update_record             
;
2017-08-26 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;

_audit_creation_date             2017-08-24T15:15:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 sef3_24a_0m
;
_chemical_name_common            sef3_24
_chemical_formula_moiety         'C66 H92 Cl4 N8 O5 P2 Ru2 S5'
_chemical_formula_sum            'C66 H92 Cl4 N8 O5 P2 Ru2 S5'
_chemical_formula_weight         1643.66
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   13.445(5)
_cell_length_b                   10.038(5)
_cell_length_c                   27.511(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.679(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3695(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7838
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1700
_exptl_special_details           
;
 40.00 mm, 0.5 degrees, 5 sec
;

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

_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.9216
_exptl_absorpt_correction_T_max  0.9615


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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.1776
_diffrn_reflns_av_unetI/netI     0.1828
_diffrn_reflns_number            49234
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.899
_reflns_number_total             7838
_reflns_number_gt                3894
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0891P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7838
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1904
_refine_ls_wR_factor_gt          0.142
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.321
_refine_diff_density_min         -2.114
_refine_diff_density_rms         0.203

#----------------------------------------------------------------------------#
#                   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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4697(5) 0.3230(6) 0.6793(3) 0.0207(16) Uani 1 1 d . . .
C2 C 0.5445(6) 0.4949(7) 0.7220(3) 0.0264(18) Uani 1 1 d . . .
C3 C 0.6016(6) 0.6051(7) 0.7380(3) 0.0305(19) Uani 1 1 d . . .
H3A H 0.6387 0.6542 0.7164 0.037 Uiso 1 1 calc R . .
C4 C 0.6019(6) 0.6405(8) 0.7873(3) 0.033(2) Uani 1 1 d . . .
C5 C 0.5489(6) 0.5652(8) 0.8199(3) 0.034(2) Uani 1 1 d . . .
C6 C 0.4935(6) 0.4539(8) 0.8037(3) 0.033(2) Uani 1 1 d . . .
H6 H 0.4582 0.4022 0.8253 0.04 Uiso 1 1 calc R . .
C7 C 0.4920(6) 0.4215(7) 0.7541(3) 0.0297(19) Uani 1 1 d . . .
C8 C 0.6590(7) 0.7623(8) 0.8062(3) 0.047(3) Uani 1 1 d . . .
H8A H 0.6926 0.8024 0.7797 0.07 Uiso 1 1 calc R . .
H8B H 0.709 0.7367 0.8329 0.07 Uiso 1 1 calc R . .
H8C H 0.6126 0.827 0.8182 0.07 Uiso 1 1 calc R . .
C9 C 0.5532(7) 0.6008(9) 0.8735(3) 0.045(2) Uani 1 1 d . . .
H9A H 0.5123 0.5379 0.8901 0.068 Uiso 1 1 calc R . .
H9B H 0.5275 0.6914 0.8769 0.068 Uiso 1 1 calc R . .
H9C H 0.6226 0.5963 0.8882 0.068 Uiso 1 1 calc R . .
C10 C 0.3846(6) 0.2166(8) 0.7465(3) 0.037(2) Uani 1 1 d . . .
H10A H 0.3168 0.2176 0.7288 0.045 Uiso 1 1 calc R . .
H10B H 0.3782 0.2354 0.7814 0.045 Uiso 1 1 calc R . .
C11 C 0.4322(6) 0.0786(8) 0.7415(3) 0.036(2) Uani 1 1 d . . .
H11A H 0.3935 0.0116 0.7582 0.043 Uiso 1 1 calc R . .
H11B H 0.5011 0.0797 0.758 0.043 Uiso 1 1 calc R . .
C12 C 0.5606(5) 0.1684(6) 0.6058(2) 0.0171(15) Uani 1 1 d . . .
C13 C 0.7120(5) 0.2214(6) 0.5807(3) 0.0194(16) Uani 1 1 d . . .
C14 C 0.7957(5) 0.2853(7) 0.5660(3) 0.0266(18) Uani 1 1 d . . .
H14 H 0.7935 0.3771 0.5576 0.032 Uiso 1 1 calc R . .
C15 C 0.8830(5) 0.2112(7) 0.5639(3) 0.0238(17) Uani 1 1 d . . .
C16 C 0.8868(5) 0.0769(7) 0.5782(3) 0.0266(18) Uani 1 1 d . . .
C17 C 0.8013(5) 0.0159(7) 0.5936(3) 0.0219(17) Uani 1 1 d . . .
H17 H 0.8032 -0.0752 0.6031 0.026 Uiso 1 1 calc R . .
C18 C 0.7153(5) 0.0881(6) 0.5950(3) 0.0195(16) Uani 1 1 d . . .
C19 C 0.9743(6) 0.2777(8) 0.5474(3) 0.036(2) Uani 1 1 d . . .
H19A H 1.028 0.277 0.5742 0.054 Uiso 1 1 calc R . .
H19B H 0.9582 0.3699 0.5379 0.054 Uiso 1 1 calc R . .
H19C H 0.9961 0.2293 0.5194 0.054 Uiso 1 1 calc R . .
C20 C 0.9809(5) -0.0005(7) 0.5778(3) 0.033(2) Uani 1 1 d . . .
H20A H 1.0027 0.0007 0.5448 0.049 Uiso 1 1 calc R . .
H20B H 0.9693 -0.0927 0.5875 0.049 Uiso 1 1 calc R . .
H20C H 1.0328 0.0395 0.6007 0.049 Uiso 1 1 calc R . .
C21 C 0.5952(6) -0.0706(7) 0.6292(3) 0.0273(18) Uani 1 1 d . . .
H21A H 0.6545 -0.1296 0.632 0.033 Uiso 1 1 calc R . .
H21B H 0.5425 -0.1133 0.6068 0.033 Uiso 1 1 calc R . .
C22 C 0.5575(6) -0.0523(8) 0.6800(3) 0.035(2) Uani 1 1 d . . .
H22A H 0.6065 0.0017 0.7008 0.042 Uiso 1 1 calc R . .
H22B H 0.5528 -0.1406 0.6957 0.042 Uiso 1 1 calc R . .
C23 C 0.3466(6) -0.1068(7) 0.6728(3) 0.0255(17) Uani 1 1 d . . .
C24 C 0.2455(6) -0.0771(7) 0.6719(3) 0.0300(19) Uani 1 1 d . . .
H24 H 0.2251 0.0134 0.6689 0.036 Uiso 1 1 calc R . .
C25 C 0.1732(6) -0.1743(8) 0.6752(3) 0.036(2) Uani 1 1 d . . .
H25 H 0.1046 -0.151 0.6746 0.043 Uiso 1 1 calc R . .
C26 C 0.2036(6) -0.3072(8) 0.6793(3) 0.036(2) Uani 1 1 d . . .
H26 H 0.1556 -0.3754 0.6824 0.044 Uiso 1 1 calc R . .
C27 C 0.3005(6) -0.3385(7) 0.6789(3) 0.034(2) Uani 1 1 d . . .
H27 H 0.3201 -0.4294 0.6806 0.041 Uiso 1 1 calc R . .
C28 C 0.3725(6) -0.2405(7) 0.6760(3) 0.035(2) Uani 1 1 d . . .
H28 H 0.4407 -0.2655 0.6763 0.042 Uiso 1 1 calc R . .
C29 C 0.3965(6) 0.1351(7) 0.5006(3) 0.0301(19) Uani 1 1 d . . .
H29A H 0.4691 0.1475 0.5021 0.045 Uiso 1 1 calc R . .
H29B H 0.3632 0.2215 0.4956 0.045 Uiso 1 1 calc R . .
H29C H 0.3746 0.0754 0.4735 0.045 Uiso 1 1 calc R . .
C30 C 0.2331(6) 0.0531(9) 0.5439(3) 0.041(2) Uani 1 1 d . . .
H30A H 0.2169 0.0023 0.5137 0.061 Uiso 1 1 calc R . .
H30B H 0.205 0.1429 0.5399 0.061 Uiso 1 1 calc R . .
H30C H 0.2049 0.0082 0.571 0.061 Uiso 1 1 calc R . .
C31 C 0.2441(6) 0.4683(8) 0.5373(3) 0.043(2) Uani 1 1 d . . .
H31A H 0.2583 0.4445 0.5041 0.065 Uiso 1 1 calc R . .
H31B H 0.2048 0.5506 0.5362 0.065 Uiso 1 1 calc R . .
H31C H 0.2062 0.3963 0.5509 0.065 Uiso 1 1 calc R . .
C32 C 0.4139(6) 0.6058(7) 0.5347(3) 0.039(2) Uani 1 1 d . . .
H32A H 0.4811 0.6301 0.5491 0.058 Uiso 1 1 calc R . .
H32B H 0.3726 0.6861 0.5303 0.058 Uiso 1 1 calc R . .
H32C H 0.4183 0.5629 0.503 0.058 Uiso 1 1 calc R . .
N1 N 0.5295(4) 0.4322(5) 0.6766(2) 0.0220(14) Uani 1 1 d . . .
H1 H 0.5549 0.4592 0.6501 0.026 Uiso 1 1 calc R . .
N2 N 0.4459(5) 0.3185(6) 0.7267(2) 0.0280(15) Uani 1 1 d . . .
N3 N 0.6172(4) 0.2654(5) 0.5878(2) 0.0203(14) Uani 1 1 d . . .
H3 H 0.5959 0.3471 0.5814 0.024 Uiso 1 1 calc R . .
N4 N 0.6216(4) 0.0588(5) 0.6093(2) 0.0207(14) Uani 1 1 d . . .
P1 P 0.43609(15) 0.02878(18) 0.67665(7) 0.0245(5) Uani 1 1 d . . .
Cl1 Cl 0.24672(14) 0.26591(17) 0.63790(7) 0.0260(4) Uani 1 1 d . . .
Cl2 Cl 0.65415(14) 0.57895(17) 0.59845(7) 0.0304(5) Uani 1 1 d . . .
Ru1 Ru 0.42066(4) 0.19849(5) 0.62290(2) 0.01912(18) Uani 1 1 d . . .
O1 O 0.3996(4) -0.0768(4) 0.5559(2) 0.0342(14) Uani 1 1 d . . .
O2 O 0.4193(3) 0.3667(4) 0.56994(17) 0.0228(11) Uani 1 1 d . . .
S1 S 0.36521(13) 0.06387(17) 0.55662(7) 0.0214(4) Uani 1 1 d . . .
S2 S 0.35867(15) 0.49277(18) 0.57462(7) 0.0301(5) Uani 1 1 d . . .
O3 O 0.75 0.0709(7) 0.75 0.062(3) Uani 1 2 d S . .
S3 S 0.6996(3) 0.2104(4) 0.74476(15) 0.0298(9) Uani 0.5 1 d P . .
C33 C 0.7739(7) 0.2947(9) 0.7029(3) 0.048(2) Uani 1 1 d . . .
H33A H 0.8446 0.2896 0.7153 0.071 Uiso 1 1 calc R . .
H33B H 0.7534 0.3883 0.7 0.071 Uiso 1 1 calc R . .
H33C H 0.7638 0.2519 0.6708 0.071 Uiso 1 1 calc R . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.366(8) . ?
C1 N2 1.375(9) . ?
C1 Ru1 2.049(7) . ?
C2 C3 1.393(10) . ?
C2 N1 1.393(9) . ?
C2 C7 1.396(11) . ?
C3 C4 1.404(11) . ?
C3 H3A 0.95 . ?
C4 C5 1.417(12) . ?
C4 C8 1.509(11) . ?
C5 C6 1.391(11) . ?
C5 C9 1.513(10) . ?
C6 C7 1.401(10) . ?
C6 H6 0.95 . ?
C7 N2 1.389(9) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 N2 1.453(9) . ?
C10 C11 1.538(11) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 P1 1.859(8) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 N3 1.359(8) . ?
C12 N4 1.370(8) . ?
C12 Ru1 2.007(7) . ?
C13 N3 1.381(9) . ?
C13 C14 1.389(9) . ?
C13 C18 1.394(9) . ?
C14 C15 1.396(10) . ?
C14 H14 0.95 . ?
C15 C16 1.404(10) . ?
C15 C19 1.506(10) . ?
C16 C17 1.405(10) . ?
C16 C20 1.486(10) . ?
C17 C18 1.369(9) . ?
C17 H17 0.95 . ?
C18 N4 1.387(9) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 N4 1.467(8) . ?
C21 C22 1.544(10) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 P1 1.818(8) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C28 1.388(10) . ?
C23 C24 1.390(10) . ?
C23 P1 1.812(8) . ?
C24 C25 1.386(10) . ?
C24 H24 0.95 . ?
C25 C26 1.396(10) . ?
C25 H25 0.95 . ?
C26 C27 1.341(11) . ?
C26 H26 0.95 . ?
C27 C28 1.388(10) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 S1 1.786(7) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 S1 1.779(8) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 S2 1.782(8) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 S2 1.790(8) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
N1 H1 0.88 . ?
N3 H3 0.88 . ?
P1 Ru1 2.252(2) . ?
Cl1 Ru1 2.508(2) . ?
Ru1 O2 2.229(4) . ?
Ru1 S1 2.332(2) . ?
O1 S1 1.487(5) . ?
O2 S2 1.518(5) . ?
O3 S3 1.556(7) 2_656 ?
O3 S3 1.556(7) . ?
S3 S3 1.357(8) 2_656 ?
S3 C33 1.677(10) 2_656 ?
S3 C33 1.806(9) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 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
N1 C1 N2 105.7(6) . . ?
N1 C1 Ru1 126.6(5) . . ?
N2 C1 Ru1 127.6(5) . . ?
C3 C2 N1 131.9(7) . . ?
C3 C2 C7 121.1(7) . . ?
N1 C2 C7 107.0(6) . . ?
C2 C3 C4 117.1(8) . . ?
C2 C3 H3A 121.5 . . ?
C4 C3 H3A 121.5 . . ?
C3 C4 C5 121.6(7) . . ?
C3 C4 C8 119.4(8) . . ?
C5 C4 C8 119.1(8) . . ?
C6 C5 C4 120.9(7) . . ?
C6 C5 C9 118.0(8) . . ?
C4 C5 C9 121.1(8) . . ?
C5 C6 C7 116.9(8) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
N2 C7 C2 106.0(7) . . ?
N2 C7 C6 131.6(8) . . ?
C2 C7 C6 122.4(7) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 110.1(6) . . ?
N2 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 P1 112.3(5) . . ?
C10 C11 H11A 109.1 . . ?
P1 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
P1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 N4 104.3(6) . . ?
N3 C12 Ru1 123.4(5) . . ?
N4 C12 Ru1 132.3(5) . . ?
N3 C13 C14 132.7(6) . . ?
N3 C13 C18 105.7(6) . . ?
C14 C13 C18 121.5(6) . . ?
C13 C14 C15 118.3(6) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C14 C15 C16 120.5(6) . . ?
C14 C15 C19 119.4(6) . . ?
C16 C15 C19 120.1(6) . . ?
C15 C16 C17 119.7(6) . . ?
C15 C16 C20 120.5(7) . . ?
C17 C16 C20 119.8(6) . . ?
C18 C17 C16 119.7(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 N4 133.5(6) . . ?
C17 C18 C13 120.2(6) . . ?
N4 C18 C13 106.2(6) . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C22 110.2(6) . . ?
N4 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N4 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 P1 112.4(5) . . ?
C21 C22 H22A 109.1 . . ?
P1 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
P1 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C28 C23 C24 116.6(7) . . ?
C28 C23 P1 124.2(6) . . ?
C24 C23 P1 118.9(5) . . ?
C25 C24 C23 122.6(7) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C26 118.5(7) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 119.9(7) . . ?
C27 C26 H26 120 . . ?
C25 C26 H26 120 . . ?
C26 C27 C28 121.3(7) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 121.1(8) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S1 C30 H30A 109.5 . . ?
S1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S2 C31 H31A 109.5 . . ?
S2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S2 C32 H32A 109.5 . . ?
S2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 N1 C2 110.4(6) . . ?
C1 N1 H1 124.8 . . ?
C2 N1 H1 124.8 . . ?
C1 N2 C7 110.9(6) . . ?
C1 N2 C10 125.0(6) . . ?
C7 N2 C10 124.0(7) . . ?
C12 N3 C13 112.4(5) . . ?
C12 N3 H3 123.8 . . ?
C13 N3 H3 123.8 . . ?
C12 N4 C18 111.3(5) . . ?
C12 N4 C21 124.9(6) . . ?
C18 N4 C21 123.6(6) . . ?
C23 P1 C22 104.7(3) . . ?
C23 P1 C11 100.1(3) . . ?
C22 P1 C11 100.5(4) . . ?
C23 P1 Ru1 120.8(3) . . ?
C22 P1 Ru1 113.3(3) . . ?
C11 P1 Ru1 114.7(3) . . ?
C12 Ru1 C1 91.8(3) . . ?
C12 Ru1 O2 84.7(2) . . ?
C1 Ru1 O2 90.8(2) . . ?
C12 Ru1 P1 90.75(19) . . ?
C1 Ru1 P1 87.9(2) . . ?
O2 Ru1 P1 175.19(13) . . ?
C12 Ru1 S1 87.91(19) . . ?
C1 Ru1 S1 177.7(2) . . ?
O2 Ru1 S1 86.93(13) . . ?
P1 Ru1 S1 94.40(8) . . ?
C12 Ru1 Cl1 172.03(19) . . ?
C1 Ru1 Cl1 86.9(2) . . ?
O2 Ru1 Cl1 87.47(13) . . ?
P1 Ru1 Cl1 97.06(7) . . ?
S1 Ru1 Cl1 93.08(7) . . ?
S2 O2 Ru1 123.1(3) . . ?
O1 S1 C30 104.2(4) . . ?
O1 S1 C29 105.6(3) . . ?
C30 S1 C29 99.8(4) . . ?
O1 S1 Ru1 119.0(2) . . ?
C30 S1 Ru1 115.1(3) . . ?
C29 S1 Ru1 111.0(3) . . ?
O2 S2 C31 106.1(4) . . ?
O2 S2 C32 102.5(3) . . ?
C31 S2 C32 97.0(4) . . ?
S3 O3 S3 51.7(4) 2_656 . ?
S3 S3 O3 64.15(18) 2_656 . ?
S3 S3 C33 72.2(4) 2_656 2_656 ?
O3 S3 C33 108.7(4) . 2_656 ?
S3 S3 C33 62.1(4) 2_656 . ?
O3 S3 C33 102.6(4) . . ?
C33 S3 C33 103.1(5) 2_656 . ?
S3 C33 H33A 109.5 . . ?
S3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
S3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
# END of CIF
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_sef3_14_0m
_database_code_depnum_ccdc_archive 'CCDC 1570916'
_audit_update_record             
;
2017-08-26 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;

_audit_creation_date             2017-07-18T12:05:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 sef3_14
;
_chemical_name_common            sef3_14
_chemical_formula_moiety         'C34 H37 Cl2 N4 P Ru'
_chemical_formula_sum            'C34 H37 Cl2 N4 P Ru'
_chemical_formula_weight         704.62

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

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_Int_Tables_number      148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'



_cell_length_a                   33.798(4)
_cell_length_b                   33.798(4)
_cell_length_c                   19.6172(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19407(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7973
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6516
_exptl_special_details           
;
 40.00mm, 240 sec, 1.0 degrees
;

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

_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.9524
_exptl_absorpt_correction_T_max  0.9838

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.1708
_diffrn_reflns_av_unetI/netI     0.1389
_diffrn_reflns_number            71162
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             7953
_reflns_number_gt                4415
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0706P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7953
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1579
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.096

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1963(2) -0.2526(2) 0.2103(3) 0.0383(17) Uani 1 1 d . . .
H1 H -0.1967 -0.2268 0.192 0.046 Uiso 1 1 calc R . .
C2 C -0.1857(2) -0.2965(2) 0.2774(3) 0.0319(16) Uani 1 1 d . . .
C3 C -0.1759(2) -0.3173(3) 0.3312(3) 0.0397(18) Uani 1 1 d . . .
H3 H -0.1623 -0.3006 0.3717 0.048 Uiso 1 1 calc R . .
C4 C -0.1862(2) -0.3617(2) 0.3251(3) 0.0353(17) Uani 1 1 d . . .
C5 C -0.2067(2) -0.3870(2) 0.2668(3) 0.0288(15) Uani 1 1 d . . .
C6 C -0.2164(2) -0.3671(2) 0.2121(3) 0.0278(15) Uani 1 1 d . . .
H6 H -0.2298 -0.3838 0.1715 0.033 Uiso 1 1 calc R . .
C7 C -0.2060(2) -0.3220(2) 0.2185(3) 0.0279(15) Uani 1 1 d . . .
C8 C -0.1755(2) -0.3841(3) 0.3840(3) 0.048(2) Uani 1 1 d . . .
H8A H -0.158 -0.3611 0.4188 0.072 Uiso 1 1 calc R . .
H8B H -0.1575 -0.3976 0.3672 0.072 Uiso 1 1 calc R . .
H8C H -0.2041 -0.4082 0.4038 0.072 Uiso 1 1 calc R . .
C9 C -0.2183(2) -0.4364(2) 0.2609(3) 0.0340(16) Uani 1 1 d . . .
H9A H -0.2307 -0.4479 0.2154 0.051 Uiso 1 1 calc R . .
H9B H -0.2411 -0.4548 0.2954 0.051 Uiso 1 1 calc R . .
H9C H -0.1906 -0.4384 0.2679 0.051 Uiso 1 1 calc R . .
C10 C -0.2360(2) -0.3064(2) 0.1105(3) 0.0315(16) Uani 1 1 d . . .
H10A H -0.2258 -0.3249 0.0846 0.038 Uiso 1 1 calc R . .
H10B H -0.228 -0.2786 0.0836 0.038 Uiso 1 1 calc R . .
C11 C -0.28720(19) -0.3337(2) 0.1203(3) 0.0239(14) Uani 1 1 d . . .
H11A H -0.2973 -0.3134 0.1407 0.029 Uiso 1 1 calc R . .
H11B H -0.2941 -0.3584 0.1535 0.029 Uiso 1 1 calc R . .
C12 C -0.2839(2) -0.2286(2) 0.1006(3) 0.0342(16) Uani 1 1 d . . .
H12 H -0.3127 -0.2443 0.1227 0.041 Uiso 1 1 calc R . .
C13 C -0.2139(2) -0.1828(2) 0.0789(3) 0.0331(16) Uani 1 1 d . . .
C14 C -0.1674(3) -0.1491(2) 0.0819(4) 0.0463(19) Uani 1 1 d . . .
H14 H -0.1549 -0.131 0.1216 0.056 Uiso 1 1 calc R . .
C15 C -0.1408(2) -0.1433(2) 0.0258(4) 0.048(2) Uani 1 1 d . . .
C16 C -0.1588(3) -0.1692(2) -0.0339(4) 0.0447(19) Uani 1 1 d . . .
C17 C -0.2042(2) -0.2030(2) -0.0368(3) 0.0394(17) Uani 1 1 d . . .
H17 H -0.2168 -0.2212 -0.0764 0.047 Uiso 1 1 calc R . .
C18 C -0.2308(2) -0.2091(2) 0.0214(3) 0.0311(15) Uani 1 1 d . . .
C19 C -0.0895(2) -0.1091(3) 0.0295(5) 0.069(3) Uani 1 1 d . . .
H19A H -0.0801 -0.0895 -0.011 0.103 Uiso 1 1 calc R . .
H19B H -0.0726 -0.1257 0.0313 0.103 Uiso 1 1 calc R . .
H19C H -0.0829 -0.0902 0.0704 0.103 Uiso 1 1 calc R . .
C20 C -0.1296(3) -0.1614(3) -0.0966(4) 0.062(2) Uani 1 1 d . . .
H20A H -0.1482 -0.1827 -0.1326 0.092 Uiso 1 1 calc R . .
H20B H -0.1043 -0.1665 -0.0851 0.092 Uiso 1 1 calc R . .
H20C H -0.1174 -0.1299 -0.1126 0.092 Uiso 1 1 calc R . .
C21 C -0.3088(2) -0.2754(2) -0.0097(3) 0.0298(15) Uani 1 1 d . . .
H21A H -0.3084 -0.2615 -0.0542 0.036 Uiso 1 1 calc R . .
H21B H -0.34 -0.2886 0.0093 0.036 Uiso 1 1 calc R . .
C22 C -0.2983(2) -0.31411(19) -0.0212(3) 0.0253(14) Uani 1 1 d . . .
H22A H -0.2647 -0.3007 -0.0235 0.03 Uiso 1 1 calc R . .
H22B H -0.3109 -0.3283 -0.066 0.03 Uiso 1 1 calc R . .
C23 C -0.3010(2) -0.3981(2) 0.0148(3) 0.0317(16) Uani 1 1 d . . .
C24 C -0.3040(3) -0.4316(3) 0.0597(3) 0.056(2) Uani 1 1 d . . .
H24 H -0.3157 -0.4334 0.1043 0.067 Uiso 1 1 calc R . .
C25 C -0.2905(3) -0.4619(3) 0.0402(4) 0.069(3) Uani 1 1 d . . .
H25 H -0.2911 -0.4835 0.0716 0.083 Uiso 1 1 calc R . .
C26 C -0.2759(3) -0.4602(3) -0.0262(4) 0.055(2) Uani 1 1 d . . .
H26 H -0.2686 -0.4826 -0.0411 0.066 Uiso 1 1 calc R . .
C27 C -0.2719(2) -0.4279(3) -0.0704(3) 0.0440(19) Uani 1 1 d . . .
H27 H -0.2607 -0.4268 -0.1151 0.053 Uiso 1 1 calc R . .
C28 C -0.2842(2) -0.3959(2) -0.0497(3) 0.0326(16) Uani 1 1 d . . .
H28 H -0.2811 -0.3727 -0.0803 0.039 Uiso 1 1 calc R . .
C29 C -0.4358(2) -0.4566(2) 0.0023(3) 0.0433(19) Uani 1 1 d . . .
H29 H -0.4323 -0.4827 0.0054 0.052 Uiso 1 1 calc R . .
C30 C -0.4094(2) -0.4210(2) -0.0434(3) 0.0379(17) Uani 1 1 d . . .
H30 H -0.388 -0.4229 -0.0726 0.045 Uiso 1 1 calc R . .
C31 C -0.4153(2) -0.3815(3) -0.0455(3) 0.047(2) Uani 1 1 d . . .
H31 H -0.3986 -0.3577 -0.0774 0.057 Uiso 1 1 calc R . .
C32 C -0.4455(3) -0.3786(3) -0.0007(3) 0.049(2) Uani 1 1 d . . .
H32 H -0.4472 -0.3513 0.0007 0.059 Uiso 1 1 calc R . .
C33 C -0.4737(2) -0.4152(3) 0.0425(3) 0.0459(19) Uani 1 1 d . . .
H33 H -0.4961 -0.4139 0.07 0.055 Uiso 1 1 calc R . .
C34 C -0.4681(2) -0.4524(3) 0.0442(3) 0.0426(19) Uani 1 1 d . . .
H34 H -0.4865 -0.4766 0.0746 0.051 Uiso 1 1 calc R . .
N1 N -0.18055(19) -0.25339(19) 0.2708(3) 0.0416(15) Uani 1 1 d . . .
N2 N -0.21206(17) -0.29310(17) 0.1762(2) 0.0299(12) Uani 1 1 d . . .
N3 N -0.2482(2) -0.19496(19) 0.1290(3) 0.0406(14) Uani 1 1 d . . .
N4 N -0.27660(18) -0.23949(17) 0.0365(2) 0.0305(13) Uani 1 1 d . . .
P1 P -0.32085(6) -0.35929(6) 0.04396(7) 0.0258(4) Uani 1 1 d . . .
Cl1 Cl -0.38915(6) -0.43001(5) 0.15689(7) 0.0353(4) Uani 1 1 d . . .
Cl2 Cl -0.38494(5) -0.33040(6) 0.13320(7) 0.0328(4) Uani 1 1 d . . .
Ru1 Ru -0.399443(18) -0.393343(18) 0.05882(2) 0.02929(17) Uani 1 1 d . . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.306(7) . ?
C1 N2 1.369(8) . ?
C2 N1 1.385(8) . ?
C2 C3 1.394(8) . ?
C2 C7 1.399(8) . ?
C3 C4 1.368(9) . ?
C4 C5 1.387(8) . ?
C4 C8 1.521(8) . ?
C5 C6 1.392(8) . ?
C5 C9 1.516(8) . ?
C6 C7 1.387(8) . ?
C7 N2 1.373(7) . ?
C10 N2 1.466(7) . ?
C10 C11 1.513(8) . ?
C11 P1 1.816(5) . ?
C12 N3 1.298(8) . ?
C12 N4 1.368(7) . ?
C13 C18 1.372(8) . ?
C13 C14 1.407(9) . ?
C13 N3 1.414(8) . ?
C14 C15 1.373(10) . ?
C15 C16 1.407(10) . ?
C15 C19 1.530(10) . ?
C16 C17 1.382(9) . ?
C16 C20 1.514(9) . ?
C17 C18 1.401(9) . ?
C18 N4 1.397(8) . ?
C21 N4 1.469(7) . ?
C21 C22 1.534(8) . ?
C22 P1 1.839(5) . ?
C23 C28 1.374(8) . ?
C23 C24 1.396(9) . ?
C23 P1 1.838(7) . ?
C24 C25 1.368(10) . ?
C25 C26 1.384(9) . ?
C26 C27 1.346(9) . ?
C27 C28 1.400(9) . ?
C29 C30 1.405(9) . ?
C29 C34 1.429(9) . ?
C29 Ru1 2.163(7) . ?
C30 C31 1.444(10) . ?
C30 Ru1 2.167(6) . ?
C31 C32 1.389(10) . ?
C31 Ru1 2.202(6) . ?
C32 C33 1.406(10) . ?
C32 Ru1 2.195(7) . ?
C33 C34 1.361(10) . ?
C33 Ru1 2.256(7) . ?
C34 Ru1 2.195(7) . ?
P1 Ru1 2.3254(17) . ?
Cl1 Ru1 2.4061(15) . ?
Cl2 Ru1 2.4192(16) . ?

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 N2 112.6(6) . . ?
N1 C2 C3 131.5(6) . . ?
N1 C2 C7 109.6(5) . . ?
C3 C2 C7 118.8(6) . . ?
C4 C3 C2 119.5(6) . . ?
C3 C4 C5 121.5(6) . . ?
C3 C4 C8 119.2(6) . . ?
C5 C4 C8 119.2(6) . . ?
C4 C5 C6 120.2(6) . . ?
C4 C5 C9 121.1(5) . . ?
C6 C5 C9 118.7(5) . . ?
C7 C6 C5 118.1(6) . . ?
N2 C7 C6 132.9(6) . . ?
N2 C7 C2 105.3(6) . . ?
C6 C7 C2 121.8(6) . . ?
N2 C10 C11 111.3(5) . . ?
C10 C11 P1 116.1(4) . . ?
N3 C12 N4 114.7(6) . . ?
C18 C13 C14 119.5(6) . . ?
C18 C13 N3 111.7(6) . . ?
C14 C13 N3 128.8(6) . . ?
C15 C14 C13 118.0(7) . . ?
C14 C15 C16 122.0(7) . . ?
C14 C15 C19 119.0(8) . . ?
C16 C15 C19 118.9(7) . . ?
C17 C16 C15 120.3(7) . . ?
C17 C16 C20 118.0(7) . . ?
C15 C16 C20 121.8(7) . . ?
C16 C17 C18 117.0(6) . . ?
C13 C18 N4 104.5(5) . . ?
C13 C18 C17 123.1(6) . . ?
N4 C18 C17 132.4(6) . . ?
N4 C21 C22 113.8(5) . . ?
C21 C22 P1 115.4(4) . . ?
C28 C23 C24 119.0(6) . . ?
C28 C23 P1 122.4(5) . . ?
C24 C23 P1 118.5(5) . . ?
C25 C24 C23 121.0(6) . . ?
C24 C25 C26 118.5(7) . . ?
C27 C26 C25 121.9(7) . . ?
C26 C27 C28 119.5(6) . . ?
C23 C28 C27 120.0(6) . . ?
C30 C29 C34 118.2(7) . . ?
C30 C29 Ru1 71.2(4) . . ?
C34 C29 Ru1 72.1(4) . . ?
C29 C30 C31 119.1(7) . . ?
C29 C30 Ru1 70.9(4) . . ?
C31 C30 Ru1 72.0(4) . . ?
C32 C31 C30 119.6(7) . . ?
C32 C31 Ru1 71.3(4) . . ?
C30 C31 Ru1 69.4(4) . . ?
C31 C32 C33 121.1(8) . . ?
C31 C32 Ru1 71.9(4) . . ?
C33 C32 Ru1 74.0(4) . . ?
C34 C33 C32 118.8(7) . . ?
C34 C33 Ru1 69.8(4) . . ?
C32 C33 Ru1 69.2(4) . . ?
C33 C34 C29 122.8(7) . . ?
C33 C34 Ru1 74.6(4) . . ?
C29 C34 Ru1 69.6(4) . . ?
C1 N1 C2 105.5(5) . . ?
C1 N2 C7 107.0(5) . . ?
C1 N2 C10 128.0(5) . . ?
C7 N2 C10 124.7(5) . . ?
C12 N3 C13 102.9(5) . . ?
C12 N4 C18 106.2(5) . . ?
C12 N4 C21 129.2(6) . . ?
C18 N4 C21 124.6(5) . . ?
C11 P1 C23 103.3(3) . . ?
C11 P1 C22 106.1(3) . . ?
C23 P1 C22 103.2(3) . . ?
C11 P1 Ru1 114.89(19) . . ?
C23 P1 Ru1 114.9(2) . . ?
C22 P1 Ru1 113.2(2) . . ?
C29 Ru1 C30 37.9(2) . . ?
C29 Ru1 C34 38.3(3) . . ?
C30 Ru1 C34 67.8(2) . . ?
C29 Ru1 C32 80.5(3) . . ?
C30 Ru1 C32 68.3(3) . . ?
C34 Ru1 C32 65.8(3) . . ?
C29 Ru1 C31 68.5(3) . . ?
C30 Ru1 C31 38.6(3) . . ?
C34 Ru1 C31 78.5(3) . . ?
C32 Ru1 C31 36.8(3) . . ?
C29 Ru1 C33 67.3(3) . . ?
C30 Ru1 C33 79.6(3) . . ?
C34 Ru1 C33 35.6(3) . . ?
C32 Ru1 C33 36.8(3) . . ?
C31 Ru1 C33 66.2(3) . . ?
C29 Ru1 P1 111.7(2) . . ?
C30 Ru1 P1 89.47(18) . . ?
C34 Ru1 P1 149.4(2) . . ?
C32 Ru1 P1 125.8(2) . . ?
C31 Ru1 P1 96.6(2) . . ?
C33 Ru1 P1 162.23(19) . . ?
C29 Ru1 Cl1 93.32(18) . . ?
C30 Ru1 Cl1 123.3(2) . . ?
C34 Ru1 Cl1 89.75(19) . . ?
C32 Ru1 Cl1 147.6(2) . . ?
C31 Ru1 Cl1 161.3(2) . . ?
C33 Ru1 Cl1 111.63(19) . . ?
P1 Ru1 Cl1 86.08(6) . . ?
C29 Ru1 Cl2 160.5(2) . . ?
C30 Ru1 Cl2 149.0(2) . . ?
C34 Ru1 Cl2 122.3(2) . . ?
C32 Ru1 Cl2 88.6(2) . . ?
C31 Ru1 Cl2 111.2(2) . . ?
C33 Ru1 Cl2 94.4(2) . . ?
P1 Ru1 Cl2 87.78(6) . . ?
Cl1 Ru1 Cl2 87.29(5) . . ?


# SQUEEZE RESULTS (Version = 260217)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.022 2232 698 ' '
2 0.333 0.667 0.166 2232 698 ' '
3 0.667 0.333 0.832 2233 697 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?




# 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_sef3_8_0m
_database_code_depnum_ccdc_archive 'CCDC 1570917'
_audit_update_record             
;
2017-08-26 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;

_audit_creation_date             2017-07-13T12:26:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 sef3_8_0m
;
_chemical_name_common            sef3_8_0m
_chemical_formula_moiety         'C34 H40 N7 P Ru, 2(B F4), 3(C2 H3 N)'
_chemical_formula_sum            'C40 H49 B2 F8 N10 P Ru'
_chemical_formula_weight         975.55
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                   13.1696(6)
_cell_length_b                   17.1948(8)
_cell_length_c                   20.3695(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.836(3)
_cell_angle_gamma                90
_cell_volume                     4596.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9538
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       sheet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_special_details           
;
 10 sec, 0.5 degrees, 40.00 mm
;

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

_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.8845
_exptl_absorpt_correction_T_max  0.9735

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_number            202195
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_full        26.5
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             9538
_reflns_number_gt                8105
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0479P)²+10.0806P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9485
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.081

#----------------------------------------------------------------------------#
#                   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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6103(2) 0.89103(16) 0.77979(14) 0.0226(6) Uani 1 1 d . . .
C2 C 0.5644(3) 0.96325(17) 0.68890(14) 0.0287(6) Uani 1 1 d . . .
C3 C 0.5136(3) 1.00923(18) 0.64038(15) 0.0349(7) Uani 1 1 d . . .
H3 H 0.4425 1.0189 0.6402 0.042 Uiso 1 1 calc R . .
C4 C 0.5702(3) 1.04039(18) 0.59233(16) 0.0393(8) Uani 1 1 d . . .
C5 C 0.6749(3) 1.02418(18) 0.59175(15) 0.0367(8) Uani 1 1 d . . .
C7 C 0.7249(3) 0.97615(18) 0.63965(15) 0.0321(7) Uani 1 1 d . . .
H7 H 0.7952 0.9642 0.639 0.039 Uiso 1 1 calc R . .
C8 C 0.6674(2) 0.94645(16) 0.68832(14) 0.0271(6) Uani 1 1 d . . .
C9 C 0.5175(4) 1.0933(2) 0.54074(18) 0.0497(10) Uani 1 1 d . . .
H9A H 0.4456 1.0988 0.5489 0.075 Uiso 1 1 calc R . .
H9B H 0.5225 1.0708 0.4969 0.075 Uiso 1 1 calc R . .
H9C H 0.5503 1.1445 0.5429 0.075 Uiso 1 1 calc R . .
C10 C 0.7354(4) 1.0594(2) 0.53925(17) 0.0498(10) Uani 1 1 d . . .
H10A H 0.8082 1.0499 0.5504 0.075 Uiso 1 1 calc R . .
H10B H 0.7228 1.1155 0.5368 0.075 Uiso 1 1 calc R . .
H10C H 0.7144 1.0356 0.4966 0.075 Uiso 1 1 calc R . .
C11 C 0.7936(2) 0.86772(17) 0.76330(15) 0.0253(6) Uani 1 1 d . . .
H11A H 0.8208 0.8902 0.8059 0.03 Uiso 1 1 calc R . .
H11B H 0.8406 0.8819 0.7298 0.03 Uiso 1 1 calc R . .
C12 C 0.7896(2) 0.77952(17) 0.76948(15) 0.0275(6) Uani 1 1 d . . .
H12A H 0.8588 0.7604 0.7841 0.033 Uiso 1 1 calc R . .
H12B H 0.7705 0.7572 0.7254 0.033 Uiso 1 1 calc R . .
C13 C 0.4765(2) 0.78090(16) 0.83632(13) 0.0194(5) Uani 1 1 d . . .
C14 C 0.3150(2) 0.73429(16) 0.83631(13) 0.0192(5) Uani 1 1 d . . .
C15 C 0.2164(2) 0.71583(17) 0.84940(14) 0.0248(6) Uani 1 1 d . . .
H15 H 0.1867 0.7386 0.8857 0.03 Uiso 1 1 calc R . .
C16 C 0.1616(2) 0.66332(17) 0.80831(15) 0.0263(6) Uani 1 1 d . . .
C17 C 0.2072(2) 0.62918(16) 0.75475(14) 0.0233(6) Uani 1 1 d . . .
C18 C 0.3057(2) 0.64846(16) 0.74146(13) 0.0219(6) Uani 1 1 d . . .
H18 H 0.3359 0.6261 0.7052 0.026 Uiso 1 1 calc R . .
C19 C 0.3586(2) 0.70142(16) 0.78276(13) 0.0198(5) Uani 1 1 d . . .
C20 C 0.0549(2) 0.6413(2) 0.82178(19) 0.0393(8) Uani 1 1 d . . .
H20A H 0.0336 0.6725 0.8585 0.059 Uiso 1 1 calc R . .
H20B H 0.0528 0.586 0.8333 0.059 Uiso 1 1 calc R . .
H20C H 0.0087 0.651 0.7824 0.059 Uiso 1 1 calc R . .
C21 C 0.1477(2) 0.57117(18) 0.71099(15) 0.0293(6) Uani 1 1 d . . .
H21A H 0.1926 0.548 0.6803 0.044 Uiso 1 1 calc R . .
H21B H 0.091 0.5977 0.686 0.044 Uiso 1 1 calc R . .
H21C H 0.121 0.5302 0.7382 0.044 Uiso 1 1 calc R . .
C22 C 0.5324(2) 0.71109(19) 0.73874(14) 0.0285(7) Uani 1 1 d . . .
H22A H 0.5548 0.7581 0.7159 0.034 Uiso 1 1 calc R . .
H22B H 0.5014 0.6748 0.705 0.034 Uiso 1 1 calc R . .
C23 C 0.6240(2) 0.67256(17) 0.77586(16) 0.0284(7) Uani 1 1 d . . .
H23A H 0.6675 0.6489 0.7439 0.034 Uiso 1 1 calc R . .
H23B H 0.6004 0.6305 0.8041 0.034 Uiso 1 1 calc R . .
C24 C 0.7758(2) 0.68070(17) 0.88453(16) 0.0267(6) Uani 1 1 d . . .
C25 C 0.8063(2) 0.70734(19) 0.94727(16) 0.0310(7) Uani 1 1 d . . .
H25 H 0.7894 0.7588 0.9594 0.037 Uiso 1 1 calc R . .
C26 C 0.8615(3) 0.6596(2) 0.99297(19) 0.0392(8) Uani 1 1 d . . .
H26 H 0.8804 0.678 1.0363 0.047 Uiso 1 1 calc R . .
C27 C 0.8884(3) 0.5859(2) 0.9747(2) 0.0476(10) Uani 1 1 d . . .
H27 H 0.9267 0.5535 1.0054 0.057 Uiso 1 1 calc R . .
C28 C 0.8599(3) 0.5589(2) 0.9122(2) 0.0502(10) Uani 1 1 d . . .
H28 H 0.8792 0.508 0.8999 0.06 Uiso 1 1 calc R . .
C29 C 0.8034(3) 0.60522(19) 0.86689(19) 0.0370(8) Uani 1 1 d . . .
H29 H 0.7834 0.5859 0.824 0.044 Uiso 1 1 calc R . .
C30 C 0.7880(2) 0.94492(16) 0.93398(14) 0.0231(6) Uani 1 1 d . . .
C31 C 0.8655(2) 0.99627(19) 0.96600(16) 0.0319(7) Uani 1 1 d . . .
H31A H 0.921 1.003 0.9374 0.048 Uiso 1 1 calc R . .
H31B H 0.8924 0.9733 1.008 0.048 Uiso 1 1 calc R . .
H31C H 0.835 1.047 0.9742 0.048 Uiso 1 1 calc R . .
C32 C 0.5971(2) 0.75924(17) 1.01116(14) 0.0252(6) Uani 1 1 d . . .
C33 C 0.6031(3) 0.7200(2) 1.07461(15) 0.0406(8) Uani 1 1 d . . .
H33A H 0.6373 0.6697 1.071 0.061 Uiso 1 1 calc R . .
H33B H 0.5343 0.7116 1.088 0.061 Uiso 1 1 calc R . .
H33C H 0.642 0.7521 1.1076 0.061 Uiso 1 1 calc R . .
C34 C 0.4565(2) 0.97774(18) 0.91123(15) 0.0298(7) Uani 1 1 d . . .
C35 C 0.3855(3) 1.0370(2) 0.9303(2) 0.0477(10) Uani 1 1 d . . .
H35A H 0.3513 1.0608 0.8906 0.072 Uiso 1 1 calc R . .
H35B H 0.4229 1.0771 0.9567 0.072 Uiso 1 1 calc R . .
H35C H 0.3346 1.0131 0.9563 0.072 Uiso 1 1 calc R . .
C36 C 0.7662(4) 1.0502(2) 1.2173(2) 0.0532(10) Uani 1 1 d . . .
N8 N 0.6875(3) 1.0498(2) 1.23458(18) 0.0560(9) Uani 1 1 d . . .
C38 C 0.9824(3) 1.1775(2) 1.0597(2) 0.0470(10) Uani 1 1 d . . .
C39 C 0.9409(3) 1.2142(3) 0.9993(2) 0.0569(11) Uani 1 1 d . . .
H39A H 0.9396 1.2707 1.0054 0.085 Uiso 1 1 calc R . .
H39B H 0.8714 1.1953 0.988 0.085 Uiso 1 1 calc R . .
H39C H 0.9836 1.2014 0.9637 0.085 Uiso 1 1 calc R . .
C40 C 0.0601(4) 0.8521(3) 0.6545(2) 0.0594(12) Uani 1 1 d . . .
C41 C 0.1382(5) 0.7933(3) 0.6626(3) 0.095(2) Uani 1 1 d . . .
H41A H 0.1958 0.8083 0.6379 0.143 Uiso 1 1 calc R . .
H41B H 0.1105 0.7435 0.6459 0.143 Uiso 1 1 calc R . .
H41C H 0.1612 0.7882 0.7094 0.143 Uiso 1 1 calc R . .
N1 N 0.5325(2) 0.92793(14) 0.74496(12) 0.0270(5) Uani 1 1 d . . .
H1 H 0.4695 0.9294 0.7564 0.032 Uiso 1 1 calc R . .
N2 N 0.69258(19) 0.90091(14) 0.74452(12) 0.0243(5) Uani 1 1 d . . .
N3 N 0.38948(17) 0.78193(13) 0.86742(11) 0.0195(5) Uani 1 1 d . . .
H3A H 0.3812 0.8094 0.903 0.023 Uiso 1 1 calc R . .
N4 N 0.45679(18) 0.73274(14) 0.78384(11) 0.0219(5) Uani 1 1 d . . .
N5 N 0.72791(18) 0.90537(14) 0.90880(12) 0.0234(5) Uani 1 1 d . . .
N6 N 0.59482(17) 0.78846(14) 0.96088(11) 0.0215(5) Uani 1 1 d . . .
N7 N 0.51021(18) 0.93047(14) 0.89671(11) 0.0227(5) Uani 1 1 d . . .
C37 C 0.8685(5) 1.0509(4) 1.1963(4) 0.139(4) Uani 1 1 d . . .
H37A H 0.904 1.0979 1.213 0.209 Uiso 1 1 calc R . .
H37B H 0.8653 1.0505 1.1481 0.209 Uiso 1 1 calc R . .
H37C H 0.9056 1.0049 1.2137 0.209 Uiso 1 1 calc R . .
N9 N 1.0152(3) 1.1495(2) 1.1069(2) 0.0642(10) Uani 1 1 d . . .
N10 N -0.0007(3) 0.9011(2) 0.6479(2) 0.0712(12) Uani 1 1 d . . .
B1 B 0.8575(3) 0.6508(2) 0.6212(2) 0.0392(9) Uani 1 1 d . . .
B2 B 0.6578(3) 1.1703(3) 0.9532(2) 0.0382(9) Uani 1 1 d . . .
F1 F 0.7947(2) 0.65926(17) 0.56328(17) 0.0797(9) Uani 1 1 d . . .
F2 F 0.92897(19) 0.59621(17) 0.60585(12) 0.0660(7) Uani 1 1 d . . .
F3 F 0.8033(2) 0.62352(14) 0.67082(13) 0.0696(8) Uani 1 1 d . . .
F4 F 0.9076(3) 0.7175(2) 0.63886(16) 0.1159(16) Uani 1 1 d . . .
F5 F 0.56732(18) 1.14934(18) 0.91858(13) 0.0684(8) Uani 1 1 d . . .
F6 F 0.73812(16) 1.14902(15) 0.91943(10) 0.0503(6) Uani 1 1 d . . .
F7 F 0.6566(3) 1.24973(17) 0.9629(2) 0.1017(12) Uani 1 1 d . . .
F8 F 0.6680(2) 1.13726(17) 1.01485(11) 0.0665(7) Uani 1 1 d . . .
P1 P 0.69946(5) 0.74318(4) 0.82737(4) 0.02127(15) Uani 1 1 d . . .
Ru1 Ru 0.603435(16) 0.838859(12) 0.867376(10) 0.01867(8) Uani 1 1 d . . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.355(4) . ?
C1 N2 1.360(4) . ?
C1 Ru1 2.006(3) . ?
C2 C8 1.388(5) . ?
C2 N1 1.390(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.387(5) . ?
C3 H3 0.95 . ?
C4 C5 1.408(6) . ?
C4 C9 1.513(5) . ?
C5 C7 1.399(5) . ?
C5 C10 1.513(5) . ?
C7 C8 1.394(4) . ?
C7 H7 0.95 . ?
C8 N2 1.403(4) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N2 1.468(4) . ?
C11 C12 1.523(4) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 P1 1.852(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 N3 1.355(3) . ?
C13 N4 1.360(3) . ?
C13 Ru1 2.003(3) . ?
C14 C15 1.384(4) . ?
C14 N3 1.390(3) . ?
C14 C19 1.395(4) . ?
C15 C16 1.391(4) . ?
C15 H15 0.95 . ?
C16 C17 1.417(4) . ?
C16 C20 1.503(4) . ?
C17 C18 1.387(4) . ?
C17 C21 1.512(4) . ?
C18 C19 1.387(4) . ?
C18 H18 0.95 . ?
C19 N4 1.399(4) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 N4 1.459(3) . ?
C22 C23 1.521(5) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 P1 1.840(3) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C25 1.385(5) . ?
C24 C29 1.403(4) . ?
C24 P1 1.823(3) . ?
C25 C26 1.398(5) . ?
C25 H25 0.95 . ?
C26 C27 1.376(5) . ?
C26 H26 0.95 . ?
C27 C28 1.378(6) . ?
C27 H27 0.95 . ?
C28 C29 1.387(5) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C30 N5 1.133(4) . ?
C30 C31 1.461(4) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 N6 1.139(4) . ?
C32 C33 1.454(4) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 N7 1.133(4) . ?
C34 C35 1.458(4) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 N8 1.122(5) . ?
C36 C37 1.448(7) . ?
C38 N9 1.129(6) . ?
C38 C39 1.448(7) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 N10 1.162(6) . ?
C40 C41 1.441(7) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
N1 H1 0.88 . ?
N3 H3A 0.88 . ?
N5 Ru1 2.115(2) . ?
N6 Ru1 2.104(2) . ?
N7 Ru1 2.114(2) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
B1 F4 1.357(5) . ?
B1 F3 1.369(5) . ?
B1 F2 1.383(5) . ?
B1 F1 1.391(5) . ?
B2 F6 1.361(4) . ?
B2 F8 1.374(5) . ?
B2 F7 1.380(5) . ?
B2 F5 1.381(5) . ?
P1 Ru1 2.2680(7) . ?

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 N2 105.5(2) . . ?
N1 C1 Ru1 125.9(2) . . ?
N2 C1 Ru1 128.6(2) . . ?
C8 C2 N1 106.3(3) . . ?
C8 C2 C3 121.6(3) . . ?
N1 C2 C3 132.1(3) . . ?
C4 C3 C2 117.7(3) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 C9 118.7(4) . . ?
C5 C4 C9 120.4(3) . . ?
C7 C5 C4 120.9(3) . . ?
C7 C5 C10 119.0(4) . . ?
C4 C5 C10 120.1(3) . . ?
C8 C7 C5 117.4(3) . . ?
C8 C7 H7 121.3 . . ?
C5 C7 H7 121.3 . . ?
C2 C8 C7 121.3(3) . . ?
C2 C8 N2 105.8(3) . . ?
C7 C8 N2 132.8(3) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 111.8(2) . . ?
N2 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 P1 114.6(2) . . ?
C11 C12 H12A 108.6 . . ?
P1 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
P1 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N3 C13 N4 105.2(2) . . ?
N3 C13 Ru1 124.19(19) . . ?
N4 C13 Ru1 130.6(2) . . ?
C15 C14 N3 133.3(2) . . ?
C15 C14 C19 120.9(3) . . ?
N3 C14 C19 105.9(2) . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 C20 120.0(3) . . ?
C17 C16 C20 120.0(3) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 C21 119.3(3) . . ?
C16 C17 C21 119.7(3) . . ?
C17 C18 C19 118.0(3) . . ?
C17 C18 H18 121 . . ?
C19 C18 H18 121 . . ?
C18 C19 C14 121.4(3) . . ?
C18 C19 N4 132.7(3) . . ?
C14 C19 N4 105.9(2) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 110.7(2) . . ?
N4 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 P1 111.3(2) . . ?
C22 C23 H23A 109.4 . . ?
P1 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
P1 C23 H23B 109.4 . . ?
H23A C23 H23B 108 . . ?
C25 C24 C29 118.8(3) . . ?
C25 C24 P1 119.7(2) . . ?
C29 C24 P1 121.5(3) . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 119.8(4) . . ?
C28 C29 H29 120.1 . . ?
C24 C29 H29 120.1 . . ?
N5 C30 C31 179.6(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 C33 177.8(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 C35 178.5(4) . . ?
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 . . ?
N8 C36 C37 178.9(6) . . ?
N9 C38 C39 179.4(5) . . ?
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 . . ?
N10 C40 C41 178.1(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C1 N1 C2 111.5(3) . . ?
C1 N1 H1 124.2 . . ?
C2 N1 H1 124.2 . . ?
C1 N2 C8 110.9(2) . . ?
C1 N2 C11 123.9(2) . . ?
C8 N2 C11 125.2(2) . . ?
C13 N3 C14 111.8(2) . . ?
C13 N3 H3A 124.1 . . ?
C14 N3 H3A 124.1 . . ?
C13 N4 C19 111.2(2) . . ?
C13 N4 C22 123.7(2) . . ?
C19 N4 C22 124.8(2) . . ?
C30 N5 Ru1 173.5(2) . . ?
C32 N6 Ru1 175.1(2) . . ?
C34 N7 Ru1 176.9(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F4 B1 F3 111.5(3) . . ?
F4 B1 F2 108.0(4) . . ?
F3 B1 F2 110.0(3) . . ?
F4 B1 F1 112.2(4) . . ?
F3 B1 F1 110.6(3) . . ?
F2 B1 F1 104.3(3) . . ?
F6 B2 F8 109.3(3) . . ?
F6 B2 F7 110.9(4) . . ?
F8 B2 F7 106.3(3) . . ?
F6 B2 F5 110.2(3) . . ?
F8 B2 F5 111.9(4) . . ?
F7 B2 F5 108.1(3) . . ?
C24 P1 C23 102.56(15) . . ?
C24 P1 C12 104.87(14) . . ?
C23 P1 C12 101.78(14) . . ?
C24 P1 Ru1 119.49(10) . . ?
C23 P1 Ru1 113.14(10) . . ?
C12 P1 Ru1 113.02(10) . . ?
C13 Ru1 C1 92.34(11) . . ?
C13 Ru1 N6 88.49(10) . . ?
C1 Ru1 N6 177.71(10) . . ?
C13 Ru1 N7 88.33(10) . . ?
C1 Ru1 N7 89.38(10) . . ?
N6 Ru1 N7 88.52(9) . . ?
C13 Ru1 N5 173.42(10) . . ?
C1 Ru1 N5 91.22(10) . . ?
N6 Ru1 N5 87.75(9) . . ?
N7 Ru1 N5 86.18(9) . . ?
C13 Ru1 P1 90.08(8) . . ?
C1 Ru1 P1 86.35(8) . . ?
N6 Ru1 P1 95.78(6) . . ?
N7 Ru1 P1 175.38(7) . . ?
N5 Ru1 P1 95.66(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C2 C3 C4 -2.3(4) . . . . ?
N1 C2 C3 C4 175.6(3) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C2 C3 C4 C9 -177.5(3) . . . . ?
C3 C4 C5 C7 0.0(5) . . . . ?
C9 C4 C5 C7 179.2(3) . . . . ?
C3 C4 C5 C10 -179.4(3) . . . . ?
C9 C4 C5 C10 -0.2(5) . . . . ?
C4 C5 C7 C8 -1.2(4) . . . . ?
C10 C5 C7 C8 178.3(3) . . . . ?
N1 C2 C8 C7 -177.2(3) . . . . ?
C3 C2 C8 C7 1.2(4) . . . . ?
N1 C2 C8 N2 0.3(3) . . . . ?
C3 C2 C8 N2 178.8(3) . . . . ?
C5 C7 C8 C2 0.6(4) . . . . ?
C5 C7 C8 N2 -176.2(3) . . . . ?
N2 C11 C12 P1 -55.8(3) . . . . ?
N3 C14 C15 C16 -178.4(3) . . . . ?
C19 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C14 C15 C16 C20 179.2(3) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C20 C16 C17 C18 -179.8(3) . . . . ?
C15 C16 C17 C21 179.0(3) . . . . ?
C20 C16 C17 C21 0.5(4) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C21 C17 C18 C19 -179.5(3) . . . . ?
C17 C18 C19 C14 0.3(4) . . . . ?
C17 C18 C19 N4 179.6(3) . . . . ?
C15 C14 C19 C18 -1.0(4) . . . . ?
N3 C14 C19 C18 178.2(2) . . . . ?
C15 C14 C19 N4 179.6(3) . . . . ?
N3 C14 C19 N4 -1.3(3) . . . . ?
N4 C22 C23 P1 -70.5(3) . . . . ?
C29 C24 C25 C26 -1.5(5) . . . . ?
P1 C24 C25 C26 177.5(2) . . . . ?
C24 C25 C26 C27 1.8(5) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C28 C29 C24 0.7(5) . . . . ?
C25 C24 C29 C28 0.2(5) . . . . ?
P1 C24 C29 C28 -178.8(3) . . . . ?
N2 C1 N1 C2 -1.8(3) . . . . ?
Ru1 C1 N1 C2 175.1(2) . . . . ?
C8 C2 N1 C1 0.9(3) . . . . ?
C3 C2 N1 C1 -177.3(3) . . . . ?
N1 C1 N2 C8 2.0(3) . . . . ?
Ru1 C1 N2 C8 -174.8(2) . . . . ?
N1 C1 N2 C11 -177.8(2) . . . . ?
Ru1 C1 N2 C11 5.4(4) . . . . ?
C2 C8 N2 C1 -1.5(3) . . . . ?
C7 C8 N2 C1 175.7(3) . . . . ?
C2 C8 N2 C11 178.3(3) . . . . ?
C7 C8 N2 C11 -4.5(5) . . . . ?
C12 C11 N2 C1 57.8(4) . . . . ?
C12 C11 N2 C8 -121.9(3) . . . . ?
N4 C13 N3 C14 0.9(3) . . . . ?
Ru1 C13 N3 C14 -177.82(19) . . . . ?
C15 C14 N3 C13 179.2(3) . . . . ?
C19 C14 N3 C13 0.3(3) . . . . ?
N3 C13 N4 C19 -1.8(3) . . . . ?
Ru1 C13 N4 C19 176.8(2) . . . . ?
N3 C13 N4 C22 -176.2(3) . . . . ?
Ru1 C13 N4 C22 2.5(4) . . . . ?
C18 C19 N4 C13 -177.4(3) . . . . ?
C14 C19 N4 C13 2.0(3) . . . . ?
C18 C19 N4 C22 -3.1(5) . . . . ?
C14 C19 N4 C22 176.3(3) . . . . ?
C23 C22 N4 C13 58.0(4) . . . . ?
C23 C22 N4 C19 -115.6(3) . . . . ?
C31 C30 N5 Ru1 -9E1(6) . . . . ?
C33 C32 N6 Ru1 -21(11) . . . . ?
C35 C34 N7 Ru1 36(17) . . . . ?
C25 C24 P1 C23 -150.4(2) . . . . ?
C29 C24 P1 C23 28.5(3) . . . . ?
C25 C24 P1 C12 103.6(3) . . . . ?
C29 C24 P1 C12 -77.5(3) . . . . ?
C25 C24 P1 Ru1 -24.4(3) . . . . ?
C29 C24 P1 Ru1 154.6(2) . . . . ?
C22 C23 P1 C24 162.5(2) . . . . ?
C22 C23 P1 C12 -89.2(2) . . . . ?
C22 C23 P1 Ru1 32.4(2) . . . . ?
C11 C12 P1 C24 -125.6(2) . . . . ?
C11 C12 P1 C23 127.8(2) . . . . ?
C11 C12 P1 Ru1 6.2(3) . . . . ?
N3 C13 Ru1 C1 -126.4(2) . . . . ?
N4 C13 Ru1 C1 55.2(3) . . . . ?
N3 C13 Ru1 N6 51.5(2) . . . . ?
N4 C13 Ru1 N6 -127.0(3) . . . . ?
N3 C13 Ru1 N7 -37.1(2) . . . . ?
N4 C13 Ru1 N7 144.5(3) . . . . ?
N3 C13 Ru1 N5 -3.7(10) . . . . ?
N4 C13 Ru1 N5 177.9(7) . . . . ?
N3 C13 Ru1 P1 147.2(2) . . . . ?
N4 C13 Ru1 P1 -31.2(3) . . . . ?
N1 C1 Ru1 C13 49.0(2) . . . . ?
N2 C1 Ru1 C13 -134.8(3) . . . . ?
N1 C1 Ru1 N6 -62(3) . . . . ?
N2 C1 Ru1 N6 114(2) . . . . ?
N1 C1 Ru1 N7 -39.3(2) . . . . ?
N2 C1 Ru1 N7 136.9(3) . . . . ?
N1 C1 Ru1 N5 -125.5(2) . . . . ?
N2 C1 Ru1 N5 50.7(3) . . . . ?
N1 C1 Ru1 P1 138.9(2) . . . . ?
N2 C1 Ru1 P1 -44.9(2) . . . . ?
C32 N6 Ru1 C13 124(3) . . . . ?
C32 N6 Ru1 C1 -124(3) . . . . ?
C32 N6 Ru1 N7 -147(3) . . . . ?
C32 N6 Ru1 N5 -61(3) . . . . ?
C32 N6 Ru1 P1 35(3) . . . . ?
C34 N7 Ru1 C13 -4(5) . . . . ?
C34 N7 Ru1 C1 88(5) . . . . ?
C34 N7 Ru1 N6 -93(5) . . . . ?
C34 N7 Ru1 N5 18E1(10) . . . . ?
C34 N7 Ru1 P1 66(5) . . . . ?
C30 N5 Ru1 C13 -17(3) . . . . ?
C30 N5 Ru1 C1 106(2) . . . . ?
C30 N5 Ru1 N6 -72(2) . . . . ?
C30 N5 Ru1 N7 16(2) . . . . ?
C30 N5 Ru1 P1 -168(2) . . . . ?
C24 P1 Ru1 C13 -110.78(13) . . . . ?
C23 P1 Ru1 C13 10.12(14) . . . . ?
C12 P1 Ru1 C13 125.12(14) . . . . ?
C24 P1 Ru1 C1 156.89(14) . . . . ?
C23 P1 Ru1 C1 -82.22(14) . . . . ?
C12 P1 Ru1 C1 32.78(14) . . . . ?
C24 P1 Ru1 N6 -22.28(13) . . . . ?
C23 P1 Ru1 N6 98.61(13) . . . . ?
C12 P1 Ru1 N6 -146.38(13) . . . . ?
C24 P1 Ru1 N7 18E1(3) . . . . ?
C23 P1 Ru1 N7 -59.8(9) . . . . ?
C12 P1 Ru1 N7 55.2(9) . . . . ?
C24 P1 Ru1 N5 66.02(13) . . . . ?
C23 P1 Ru1 N5 -173.09(13) . . . . ?
C12 P1 Ru1 N5 -58.08(13) . . . . ?
# END of CIF
