# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Ru(bpy)2P(MePh)3ACN
_database_code_depnum_ccdc_archive 'CCDC 2005084'
loop_
_audit_author_name
_audit_author_address
'Dr. Judith Gallucci'
;X ray Crystallography Lab, OSU
United States of America
;
_audit_update_record             
;
2020-05-21 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_chemical_formula_moiety         'C43 H40 N5 P Ru, 2(F6 P)'
_chemical_formula_sum            'C43 H40 F12 N5 P3 Ru'
_chemical_formula_weight         1048.80
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      14
_cell_length_a                   20.9185(7)
_cell_length_b                   11.1390(4)
_cell_length_c                   21.6643(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.9060(10)
_cell_angle_gamma                90
_cell_volume                     4461.0(3)
_cell_formula_units_Z            4
_exptl_absorpt_coefficient_mu    0.547
_exptl_crystal_density_diffrn    1.5615
_exptl_crystal_F_000             2117.5751
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            201564
_diffrn_reflns_theta_full        27.4949
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.81
_diffrn_ambient_temperature      210.15
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -27
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -13
_reflns_number_gt                8764
_reflns_number_total             10236
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.6908
_refine_diff_density_min         -1.1724
_refine_diff_density_rms         0.1372
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             7.2600
_refine_ls_goodness_of_fit_ref   1.1261
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0747
_refine_ls_restrained_S_all      1.1261
_refine_ls_shift/su_max          0.0918
_refine_ls_shift/su_mean         0.0106
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+27.8202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1915
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C9(H9), C10(H10), C19(H19), C20(H20), C22(H22), C38(H38),
 C42(H42)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C27(H27a,H27b,H27c), C34(H34a,H34b,H34c), C41(H41a,H41b,H41c)
;
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_refinement_flags_posn
Ru1 Ru 0.22384(2) 0.49438(4) 0.52719(2) 0.03466(13) Uani 1.000000 .
P1 P 0.31843(7) 0.47271(11) 0.49857(8) 0.0336(3) Uani 1.000000 .
N1 N 0.2703(3) 0.3741(4) 0.6069(3) 0.0405(10) Uani 1.000000 .
N2 N 0.1727(3) 0.6341(4) 0.4598(3) 0.0423(11) Uani 1.000000 .
N3 N 0.2762(3) 0.6382(4) 0.5897(3) 0.0434(11) Uani 1.000000 .
N4 N 0.1413(2) 0.4992(4) 0.5577(2) 0.0361(9) Uani 1.000000 .
N5 N 0.1538(2) 0.3567(4) 0.4661(2) 0.0366(10) Uani 1.000000 .
C1 C 0.2901(3) 0.3125(6) 0.6532(3) 0.0486(14) Uani 1.000000 .
C2 C 0.3160(4) 0.2362(7) 0.7144(4) 0.068(2) Uani 1.000000 .
H2a H 0.329(3) 0.1584(19) 0.7039(10) 0.103(3) Uiso 1.000000 GR
H2b H 0.358(2) 0.273(3) 0.7526(10) 0.103(3) Uiso 1.000000 GR
H2c H 0.2781(12) 0.226(4) 0.7278(19) 0.103(3) Uiso 1.000000 GR
C3 C 0.1184(3) 0.6253(6) 0.3951(4) 0.0460(14) Uani 1.000000 .
H3 H 0.108(3) 0.549(6) 0.378(3) 0.043(17) Uiso 1.000000 .
C4 C 0.0776(4) 0.7222(7) 0.3570(5) 0.067(2) Uani 1.000000 .
H4 H 0.0403(4) 0.7126(7) 0.3111(5) 0.080(2) Uiso 1.000000 R
C5 C 0.0938(6) 0.8337(7) 0.3887(6) 0.082(3) Uani 1.000000 .
H5 H 0.063(5) 0.906(9) 0.362(5) 0.10(3) Uiso 1.000000 .
C6 C 0.1499(5) 0.8462(6) 0.4544(5) 0.076(2) Uani 1.000000 .
H6 H 0.1615(5) 0.9220(6) 0.4759(5) 0.092(3) Uiso 1.000000 R
C7 C 0.1898(4) 0.7456(5) 0.4893(4) 0.0523(16) Uani 1.000000 .
C8 C 0.2501(4) 0.7484(5) 0.5614(4) 0.0491(15) Uani 1.000000 .
C9 C 0.2782(5) 0.8523(6) 0.5998(5) 0.071(2) Uani 1.000000 .
H9 H 0.2612(5) 0.9275(6) 0.5788(5) 0.085(3) Uiso 1.000000 R
C10 C 0.3306(5) 0.8460(7) 0.6679(5) 0.075(2) Uani 1.000000 .
H10 H 0.3490(5) 0.9163(7) 0.6944(5) 0.090(3) Uiso 1.000000 R
C11 C 0.3557(5) 0.7359(8) 0.6968(5) 0.066(2) Uani 1.000000 .
H11 H 0.389(3) 0.718(6) 0.739(3) 0.039(17) Uiso 1.000000 .
C12 C 0.3276(4) 0.6327(6) 0.6563(4) 0.0528(16) Uani 1.000000 .
H12 H 0.346(3) 0.551(6) 0.672(3) 0.043(17) Uiso 1.000000 .
C13 C 0.1540(3) 0.2951(5) 0.4127(3) 0.0433(13) Uani 1.000000 .
H13 H 0.195(4) 0.323(6) 0.404(3) 0.056(19) Uiso 1.000000 .
C14 C 0.1073(4) 0.2017(5) 0.3787(4) 0.0508(15) Uani 1.000000 .
H14 H 0.111(5) 0.160(8) 0.341(5) 0.09(3) Uiso 1.000000 .
C15 C 0.0590(4) 0.1667(6) 0.4011(4) 0.0588(17) Uani 1.000000 .
H15 H 0.024(4) 0.107(6) 0.377(4) 0.06(2) Uiso 1.000000 .
C16 C 0.0561(4) 0.2284(6) 0.4545(4) 0.0540(16) Uani 1.000000 .
H16 H 0.020(4) 0.204(7) 0.471(4) 0.07(2) Uiso 1.000000 .
C17 C 0.1032(3) 0.3242(5) 0.4860(3) 0.0385(11) Uani 1.000000 .
C18 C 0.0983(3) 0.4010(5) 0.5391(3) 0.0400(12) Uani 1.000000 .
C19 C 0.0516(4) 0.3805(6) 0.5662(4) 0.0522(15) Uani 1.000000 .
H19 H 0.0230(4) 0.3108(6) 0.5542(4) 0.0626(18) Uiso 1.000000 R
C20 C 0.0473(4) 0.4646(7) 0.6114(4) 0.0616(18) Uani 1.000000 .
H20 H 0.0163(4) 0.4513(7) 0.6311(4) 0.074(2) Uiso 1.000000 R
C21 C 0.0877(4) 0.5656(7) 0.6273(4) 0.0590(18) Uani 1.000000 .
H21 H 0.083(4) 0.633(6) 0.653(4) 0.056(19) Uiso 1.000000 .
C22 C 0.1358(3) 0.5803(6) 0.6001(3) 0.0506(15) Uani 1.000000 .
H22 H 0.1651(3) 0.6492(6) 0.6120(3) 0.0607(18) Uiso 1.000000 R
C23 C 0.3384(3) 0.3204(4) 0.4804(3) 0.0359(11) Uani 1.000000 .
C24 C 0.3164(4) 0.2202(5) 0.5029(3) 0.0464(14) Uani 1.000000 .
H24 H 0.288(3) 0.225(6) 0.524(3) 0.046(17) Uiso 1.000000 .
C25 C 0.3342(4) 0.1059(5) 0.4909(4) 0.0548(17) Uani 1.000000 .
H25 H 0.320(4) 0.045(7) 0.506(4) 0.07(2) Uiso 1.000000 .
C26 C 0.3748(4) 0.0873(5) 0.4583(4) 0.0586(17) Uani 1.000000 .
C27 C 0.3939(7) -0.0381(7) 0.4454(6) 0.103(4) Uani 1.000000 .
H27a H 0.432(3) -0.071(3) 0.4887(11) 0.155(6) Uiso 1.000000 GR
H27b H 0.3514(12) -0.089(2) 0.428(4) 0.155(6) Uiso 1.000000 GR
H27c H 0.411(4) -0.0348(12) 0.411(3) 0.155(6) Uiso 1.000000 GR
C28 C 0.3980(5) 0.1877(6) 0.4362(4) 0.0618(19) Uani 1.000000 .
H28 H 0.427(4) 0.183(6) 0.418(4) 0.06(2) Uiso 1.000000 .
C29 C 0.3804(4) 0.3019(5) 0.4476(4) 0.0484(15) Uani 1.000000 .
H29 H 0.397(4) 0.357(8) 0.439(4) 0.08(3) Uiso 1.000000 .
C30 C 0.4054(3) 0.5178(5) 0.5705(3) 0.0398(12) Uani 1.000000 .
C31 C 0.4523(3) 0.4325(5) 0.6151(3) 0.0445(13) Uani 1.000000 .
H31 H 0.442(3) 0.358(6) 0.605(3) 0.046(17) Uiso 1.000000 .
C32 C 0.5183(4) 0.4654(6) 0.6704(4) 0.0560(16) Uani 1.000000 .
H32 H 0.547(4) 0.402(8) 0.695(4) 0.08(3) Uiso 1.000000 .
C33 C 0.5407(4) 0.5842(7) 0.6818(4) 0.0568(17) Uani 1.000000 .
C34 C 0.6166(4) 0.6163(9) 0.7362(5) 0.082(3) Uani 1.000000 .
H34a H 0.6506(6) 0.594(6) 0.7194(16) 0.123(4) Uiso 1.000000 GR
H34b H 0.6196(11) 0.7021(12) 0.745(3) 0.123(4) Uiso 1.000000 GR
H34c H 0.6284(14) 0.573(5) 0.7792(12) 0.123(4) Uiso 1.000000 GR
C35 C 0.4920(4) 0.6695(6) 0.6390(4) 0.0572(19) Uani 1.000000 .
H35 H 0.500(4) 0.734(6) 0.645(3) 0.049(19) Uiso 1.000000 .
C36 C 0.4258(4) 0.6384(5) 0.5855(4) 0.0479(15) Uani 1.000000 .
H36 H 0.393(3) 0.691(6) 0.557(3) 0.045(18) Uiso 1.000000 .
C37 C 0.3113(3) 0.5553(4) 0.4222(3) 0.0382(12) Uani 1.000000 .
C38 C 0.3668(3) 0.6231(5) 0.4215(3) 0.0447(13) Uani 1.000000 .
H38 H 0.4110(3) 0.6318(5) 0.4625(3) 0.0537(16) Uiso 1.000000 R
C39 C 0.3568(4) 0.6779(5) 0.3601(4) 0.0499(15) Uani 1.000000 .
H39 H 0.392(3) 0.719(6) 0.362(3) 0.045(17) Uiso 1.000000 .
C40 C 0.2940(4) 0.6665(6) 0.2992(4) 0.0523(16) Uani 1.000000 .
C41 C 0.2844(5) 0.7255(8) 0.2320(4) 0.074(2) Uani 1.000000 .
H41a H 0.250(3) 0.790(4) 0.2195(18) 0.111(3) Uiso 1.000000 GR
H41b H 0.3305(8) 0.757(5) 0.2388(11) 0.111(3) Uiso 1.000000 GR
H41c H 0.267(3) 0.6664(15) 0.1947(9) 0.111(3) Uiso 1.000000 GR
C42 C 0.2384(4) 0.5967(6) 0.2989(4) 0.0515(15) Uani 1.000000 .
H42 H 0.1952(4) 0.5857(6) 0.2573(4) 0.0618(18) Uiso 1.000000 R
C43 C 0.2475(3) 0.5438(5) 0.3602(4) 0.0462(14) Uani 1.000000 .
H43 H 0.211(4) 0.501(6) 0.357(3) 0.049(18) Uiso 1.000000 .
P2 P 0.00203(11) 0.43349(19) 0.20795(10) 0.0603(5) Uani 1.000000 .
F7 F 0.0833(3) 0.4327(9) 0.2624(4) 0.151(3) Uani 1.000000 .
F8 F 0.0079(10) 0.5418(9) 0.1776(9) 0.314(9) Uani 1.000000 .
F9 F -0.0814(3) 0.4195(8) 0.1590(3) 0.142(3) Uani 1.000000 .
F10 F 0.0164(5) 0.3668(9) 0.1525(5) 0.167(4) Uani 1.000000 .
F11 F -0.0021(7) 0.2972(8) 0.2252(6) 0.227(6) Uani 1.000000 .
F12 F -0.0146(4) 0.4776(13) 0.2627(4) 0.257(7) Uani 1.000000 .
P3 P 0.37182(12) 0.5206(2) 0.86164(12) 0.0687(5) Uani 1.000000 .
F1 F 0.2938(3) 0.4976(5) 0.7994(3) 0.115(2) Uani 1.000000 .
F2 F 0.3389(3) 0.5495(5) 0.9127(3) 0.1032(18) Uani 1.000000 .
F3 F 0.3806(4) 0.3830(5) 0.8816(3) 0.113(2) Uani 1.000000 .
F4 F 0.4507(3) 0.5475(6) 0.9215(3) 0.1081(19) Uani 1.000000 .
F5 F 0.4039(3) 0.4948(6) 0.8093(3) 0.0996(17) Uani 1.000000 .
F6 F 0.3626(4) 0.6592(5) 0.8407(3) 0.1055(18) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.3465(13) . ?
Ru1 N1 2.037(5) . ?
Ru1 N2 2.058(5) . ?
Ru1 N3 2.053(5) . ?
Ru1 N4 2.119(4) . ?
Ru1 N5 2.107(5) . ?
P1 C23 1.834(5) . ?
P1 C30 1.827(6) . ?
P1 C37 1.837(5) . ?
N1 C1 1.122(8) . ?
N2 C3 1.333(8) . ?
N2 C7 1.365(8) . ?
N3 C8 1.366(8) . ?
N3 C12 1.337(9) . ?
N4 C18 1.352(7) . ?
N4 C22 1.331(7) . ?
N5 C13 1.346(7) . ?
N5 C17 1.366(7) . ?
C1 C2 1.451(9) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 H2c 0.9700 . ?
C3 H3 0.91(6) . ?
C3 C4 1.384(9) . ?
C4 H4 0.9400 . ?
C4 C5 1.382(12) . ?
C5 H5 1.03(9) . ?
C5 C6 1.364(13) . ?
C6 H6 0.9400 . ?
C6 C7 1.390(10) . ?
C7 C8 1.480(10) . ?
C8 C9 1.385(9) . ?
C9 H9 0.9400 . ?
C9 C10 1.367(12) . ?
C10 H10 0.9400 . ?
C10 C11 1.365(12) . ?
C11 H11 0.88(6) . ?
C11 C12 1.398(10) . ?
C12 H12 0.98(6) . ?
C13 H13 1.00(7) . ?
C13 C14 1.381(8) . ?
C14 H14 0.98(9) . ?
C14 C15 1.367(10) . ?
C15 H15 0.95(7) . ?
C15 C16 1.372(10) . ?
C16 H16 1.02(7) . ?
C16 C17 1.394(8) . ?
C17 C18 1.474(8) . ?
C18 C19 1.374(7) . ?
C19 H19 0.9400 . ?
C19 C20 1.389(9) . ?
C20 H20 0.9400 . ?
C20 C21 1.351(10) . ?
C21 H21 0.96(7) . ?
C21 C22 1.394(8) . ?
C22 H22 0.9400 . ?
C23 C24 1.379(7) . ?
C23 C29 1.379(8) . ?
C24 H24 0.90(6) . ?
C24 C25 1.385(8) . ?
C25 H25 0.86(8) . ?
C25 C26 1.352(9) . ?
C26 C27 1.515(9) . ?
C26 C28 1.391(9) . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C27 H27c 0.9700 . ?
C28 H28 0.86(7) . ?
C28 C29 1.379(8) . ?
C29 H29 0.77(8) . ?
C30 C31 1.383(8) . ?
C30 C36 1.400(7) . ?
C31 H31 0.86(6) . ?
C31 C32 1.388(9) . ?
C32 H32 0.92(8) . ?
C32 C33 1.387(9) . ?
C33 C34 1.512(10) . ?
C33 C35 1.384(11) . ?
C34 H34a 0.9700 . ?
C34 H34b 0.9700 . ?
C34 H34c 0.9700 . ?
C35 H35 0.74(7) . ?
C35 C36 1.371(10) . ?
C36 H36 0.89(6) . ?
C37 C38 1.392(7) . ?
C37 C43 1.387(9) . ?
C38 H38 0.9400 . ?
C38 C39 1.388(8) . ?
C39 H39 0.86(6) . ?
C39 C40 1.363(10) . ?
C40 C41 1.524(9) . ?
C40 C42 1.396(9) . ?
C41 H41a 0.9700 . ?
C41 H41b 0.9700 . ?
C41 H41c 0.9700 . ?
C42 H42 0.9400 . ?
C42 C43 1.382(8) . ?
C43 H43 0.87(7) . ?
P2 F7 1.552(6) . ?
P2 F8 1.407(8) . ?
P2 F9 1.569(6) . ?
P2 F10 1.556(7) . ?
P2 F11 1.575(10) . ?
P2 F12 1.468(6) . ?
P3 F1 1.577(6) . ?
P3 F2 1.586(5) . ?
P3 F3 1.579(6) . ?
P3 F4 1.579(6) . ?
P3 F5 1.591(5) . ?
P3 F6 1.596(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 P1 91.68(13) . . ?
N2 Ru1 P1 96.49(12) . . ?
N2 Ru1 N1 169.08(18) . . ?
N3 Ru1 P1 89.94(13) . . ?
N3 Ru1 N1 93.3(2) . . ?
N3 Ru1 N2 79.5(2) . . ?
N4 Ru1 P1 174.94(13) . . ?
N4 Ru1 N1 83.57(18) . . ?
N4 Ru1 N2 88.45(17) . . ?
N4 Ru1 N3 92.05(17) . . ?
N5 Ru1 P1 100.60(12) . . ?
N5 Ru1 N1 88.28(18) . . ?
N5 Ru1 N2 97.30(19) . . ?
N5 Ru1 N3 169.29(17) . . ?
N5 Ru1 N4 77.60(16) . . ?
C23 P1 Ru1 117.17(17) . . ?
C30 P1 Ru1 111.90(17) . . ?
C30 P1 C23 101.6(2) . . ?
C37 P1 Ru1 117.60(17) . . ?
C37 P1 C23 101.6(2) . . ?
C37 P1 C30 105.0(3) . . ?
C1 N1 Ru1 171.8(5) . . ?
C3 N2 Ru1 126.5(4) . . ?
C7 N2 Ru1 114.9(4) . . ?
C7 N2 C3 117.8(5) . . ?
C8 N3 Ru1 115.3(4) . . ?
C12 N3 Ru1 126.0(4) . . ?
C12 N3 C8 118.4(5) . . ?
C18 N4 Ru1 114.3(3) . . ?
C22 N4 Ru1 125.3(4) . . ?
C22 N4 C18 119.7(5) . . ?
C13 N5 Ru1 129.0(4) . . ?
C17 N5 Ru1 114.1(4) . . ?
C17 N5 C13 116.9(5) . . ?
C2 C1 N1 178.1(7) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3 C3 N2 115(4) . . ?
C4 C3 N2 123.6(7) . . ?
C4 C3 H3 121(4) . . ?
H4 C4 C3 121.1(5) . . ?
C5 C4 C3 117.8(8) . . ?
C5 C4 H4 121.1(5) . . ?
H5 C5 C4 119(5) . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 121(5) . . ?
H6 C6 C5 120.3(4) . . ?
C7 C6 C5 119.3(7) . . ?
C7 C6 H6 120.3(5) . . ?
C6 C7 N2 121.3(7) . . ?
C8 C7 N2 114.9(5) . . ?
C8 C7 C6 123.7(6) . . ?
C7 C8 N3 114.8(5) . . ?
C9 C8 N3 120.9(7) . . ?
C9 C8 C7 124.3(6) . . ?
H9 C9 C8 119.8(5) . . ?
C10 C9 C8 120.3(7) . . ?
C10 C9 H9 119.8(4) . . ?
H10 C10 C9 120.5(4) . . ?
C11 C10 C9 119.0(7) . . ?
C11 C10 H10 120.5(5) . . ?
H11 C11 C10 129(4) . . ?
C12 C11 C10 119.4(8) . . ?
C12 C11 H11 112(4) . . ?
C11 C12 N3 121.9(7) . . ?
H12 C12 N3 114(4) . . ?
H12 C12 C11 124(4) . . ?
H13 C13 N5 110(4) . . ?
C14 C13 N5 123.8(6) . . ?
C14 C13 H13 126(4) . . ?
H14 C14 C13 120(5) . . ?
C15 C14 C13 118.8(6) . . ?
C15 C14 H14 121(5) . . ?
H15 C15 C14 121(4) . . ?
C16 C15 C14 119.2(6) . . ?
C16 C15 H15 119(4) . . ?
H16 C16 C15 120(4) . . ?
C17 C16 C15 119.8(6) . . ?
C17 C16 H16 120(4) . . ?
C16 C17 N5 121.5(5) . . ?
C18 C17 N5 116.1(5) . . ?
C18 C17 C16 122.3(5) . . ?
C17 C18 N4 115.0(4) . . ?
C19 C18 N4 120.9(5) . . ?
C19 C18 C17 124.0(5) . . ?
H19 C19 C18 120.6(4) . . ?
C20 C19 C18 118.9(6) . . ?
C20 C19 H19 120.6(4) . . ?
H20 C20 C19 119.9(4) . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20 119.9(4) . . ?
H21 C21 C20 125(4) . . ?
C22 C21 C20 118.6(6) . . ?
C22 C21 H21 116(4) . . ?
C21 C22 N4 121.7(6) . . ?
H22 C22 N4 119.2(3) . . ?
H22 C22 C21 119.2(4) . . ?
C24 C23 P1 121.7(4) . . ?
C29 C23 P1 120.8(4) . . ?
C29 C23 C24 117.4(5) . . ?
H24 C24 C23 123(4) . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 116(4) . . ?
H25 C25 C24 119(5) . . ?
C26 C25 C24 121.9(6) . . ?
C26 C25 H25 119(5) . . ?
C27 C26 C25 121.6(6) . . ?
C28 C26 C25 117.6(6) . . ?
C28 C26 C27 120.8(6) . . ?
H27a C27 C26 109.5 . . ?
H27b C27 C26 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C26 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H28 C28 C26 123(5) . . ?
C29 C28 C26 120.9(6) . . ?
C29 C28 H28 116(5) . . ?
C28 C29 C23 121.2(6) . . ?
H29 C29 C23 118(6) . . ?
H29 C29 C28 121(6) . . ?
C31 C30 P1 120.3(4) . . ?
C36 C30 P1 122.4(5) . . ?
C36 C30 C31 117.3(6) . . ?
H31 C31 C30 118(4) . . ?
C32 C31 C30 121.0(6) . . ?
C32 C31 H31 120(4) . . ?
H32 C32 C31 114(5) . . ?
C33 C32 C31 121.5(7) . . ?
C33 C32 H32 124(5) . . ?
C34 C33 C32 120.6(8) . . ?
C35 C33 C32 117.0(7) . . ?
C35 C33 C34 122.3(7) . . ?
H34a C34 C33 109.5 . . ?
H34b C34 C33 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C33 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
H35 C35 C33 121(5) . . ?
C36 C35 C33 121.9(6) . . ?
C36 C35 H35 117(6) . . ?
C35 C36 C30 121.1(7) . . ?
H36 C36 C30 115(4) . . ?
H36 C36 C35 124(4) . . ?
C38 C37 P1 124.4(5) . . ?
C43 C37 P1 117.5(4) . . ?
C43 C37 C38 117.9(5) . . ?
H38 C38 C37 120.1(4) . . ?
C39 C38 C37 119.8(6) . . ?
C39 C38 H38 120.1(4) . . ?
H39 C39 C38 117(4) . . ?
C40 C39 C38 122.1(6) . . ?
C40 C39 H39 121(4) . . ?
C41 C40 C39 121.4(6) . . ?
C42 C40 C39 118.7(6) . . ?
C42 C40 C41 119.9(7) . . ?
H41a C41 C40 109.5 . . ?
H41b C41 C40 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C40 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H42 C42 C40 120.2(4) . . ?
C43 C42 C40 119.5(7) . . ?
C43 C42 H42 120.2(4) . . ?
C42 C43 C37 121.9(6) . . ?
H43 C43 C37 123(4) . . ?
H43 C43 C42 115(4) . . ?
F8 P2 F7 93.2(8) . . ?
F9 P2 F7 171.9(5) . . ?
F9 P2 F8 94.7(8) . . ?
F10 P2 F7 92.6(4) . . ?
F10 P2 F8 87.6(8) . . ?
F10 P2 F9 89.2(4) . . ?
F11 P2 F7 88.6(6) . . ?
F11 P2 F8 164.5(8) . . ?
F11 P2 F9 84.1(5) . . ?
F11 P2 F10 77.0(6) . . ?
F12 P2 F7 88.7(4) . . ?
F12 P2 F8 101.3(9) . . ?
F12 P2 F9 88.2(4) . . ?
F12 P2 F10 170.9(7) . . ?
F12 P2 F11 94.1(8) . . ?
F2 P3 F1 90.9(4) . . ?
F3 P3 F1 91.0(4) . . ?
F3 P3 F2 92.3(3) . . ?
F4 P3 F1 177.2(4) . . ?
F4 P3 F2 91.0(3) . . ?
F4 P3 F3 91.0(4) . . ?
F5 P3 F1 88.6(4) . . ?
F5 P3 F2 178.5(3) . . ?
F5 P3 F3 89.2(3) . . ?
F5 P3 F4 89.5(3) . . ?
F6 P3 F1 88.6(4) . . ?
F6 P3 F2 88.2(3) . . ?
F6 P3 F3 179.4(4) . . ?
F6 P3 F4 89.4(4) . . ?
F6 P3 F5 90.4(3) . . ?

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

data_ru(bpy)2p(cf3ph)3acn_sqd
_database_code_depnum_ccdc_archive 'CCDC 2009190'
loop_
_audit_author_name
_audit_author_address
' Dr. Judith Gallucci  ' ' X ray Crystallography Lab, OSU'
_audit_update_record             
;
2020-06-10 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H31 F9 N5 P Ru, 2(F6 P)'
_chemical_formula_sum            'C43 H31 F21 N5 O0.25 P3 Ru'
_chemical_formula_weight         1214.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6837(5)
_cell_length_b                   24.9343(11)
_cell_length_c                   17.5584(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.019(2)
_cell_angle_gamma                90
_cell_volume                     5115.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            101022
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.907
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10876
_reflns_number_total             12216
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.698
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.584
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         12216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      2.584
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2769
_refine_ls_wR_factor_ref         0.2867
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C34(H34), C3(H3), C13(H13), C14(H14), C20(H20), C19(H19), C4(H4),
 C9(H9), C15(H15), C16(H16), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.60643(3) 0.64471(2) 0.14669(2) 0.02341(16) Uani 1 1 d . . . . .
P002 P 0.63306(7) 0.70723(3) 0.24396(5) 0.0205(2) Uani 1 1 d . . . . .
P003 P 1.07314(11) 0.64829(5) 0.41701(8) 0.0410(3) Uani 1 1 d . . . . .
P004 P 1.06724(15) 0.62302(6) -0.01673(9) 0.0573(4) Uani 1 1 d . . . . .
N1 N 0.7020(3) 0.68812(13) 0.07361(18) 0.0257(6) Uani 1 1 d . . . . .
F006 F 0.9832(3) 0.65659(17) 0.3501(2) 0.0667(10) Uani 1 1 d . . . . .
N2 N 0.4942(3) 0.60072(14) 0.2107(2) 0.0334(7) Uani 1 1 d . . . . .
N4 N 0.7502(3) 0.59653(13) 0.16614(19) 0.0294(7) Uani 1 1 d . . . . .
F009 F 1.0821(3) 0.68444(13) -0.0417(2) 0.0605(9) Uani 1 1 d . . . . .
F00A F 1.0387(4) 0.64153(13) 0.0677(2) 0.0635(10) Uani 1 1 d . . . . .
N5 N 0.5945(4) 0.58957(14) 0.0561(2) 0.0357(8) Uani 1 1 d . . . . .
N3 N 0.4531(3) 0.68019(15) 0.1179(2) 0.0310(7) Uani 1 1 d . . . . .
F8 F 0.4411(3) 0.95693(12) 0.1764(3) 0.0733(11) Uani 1 1 d . . . . .
F00E F 1.2009(4) 0.6201(2) 0.0033(2) 0.0858(14) Uani 1 1 d . . . . .
F00F F 1.1601(4) 0.64056(19) 0.4857(2) 0.0780(13) Uani 1 1 d . . . . .
F00G F 1.0929(4) 0.58908(15) 0.3889(3) 0.0731(11) Uani 1 1 d . . . . .
F00H F 1.1757(3) 0.66767(18) 0.3649(2) 0.0690(10) Uani 1 1 d . . . . .
F00I F 1.0555(4) 0.70826(18) 0.4435(3) 0.0791(12) Uani 1 1 d . . . . .
C1 C 0.7561(3) 0.71149(16) 0.0300(2) 0.0279(8) Uani 1 1 d . . . . .
C30 C 0.5503(3) 0.76991(15) 0.2343(2) 0.0257(7) Uani 1 1 d . . . . .
F00L F 0.9714(3) 0.6276(2) 0.4705(2) 0.0863(14) Uani 1 1 d . . . . .
C37 C 0.5968(3) 0.68180(14) 0.3383(2) 0.0234(7) Uani 1 1 d . . . . .
F7 F 0.3195(4) 0.93555(16) 0.2592(3) 0.0889(14) Uani 1 1 d . . . . .
C18 C 0.7732(4) 0.56087(17) 0.1092(3) 0.0368(9) Uani 1 1 d . . . . .
C23 C 0.7729(3) 0.73801(14) 0.2601(2) 0.0242(7) Uani 1 1 d . . . . .
F0AA F 1.0944(4) 0.60463(17) -0.1020(2) 0.0800(12) Uani 1 1 d . . . . .
F9 F 0.2947(4) 0.91317(16) 0.1433(3) 0.0978(17) Uani 1 1 d . . . . .
F1AA F 0.9331(4) 0.62707(19) -0.0372(3) 0.0801(12) Uani 1 1 d . . . . .
C38 C 0.6825(3) 0.66789(17) 0.3908(2) 0.0298(8) Uani 1 1 d . . . . .
F4 F 1.1163(3) 0.8205(2) 0.3768(3) 0.0918(15) Uani 1 1 d . . . . .
F00V F 1.0520(5) 0.56185(15) 0.0076(3) 0.0990(18) Uani 1 1 d . . . . .
C35 C 0.5638(5) 0.79794(18) 0.1669(3) 0.0409(11) Uani 1 1 d . . . . .
C7 C 0.3817(4) 0.61547(18) 0.2060(2) 0.0347(9) Uani 1 1 d . . . . .
C43 C 0.4836(3) 0.66970(15) 0.3561(2) 0.0259(7) Uani 1 1 d . . . . .
C21 C 0.9143(4) 0.5630(2) 0.2336(3) 0.0437(11) Uani 1 1 d . . . . .
C29 C 0.8677(3) 0.72560(18) 0.2140(3) 0.0298(8) Uani 1 1 d . . . . .
C42 C 0.4548(4) 0.64526(15) 0.4238(3) 0.0326(9) Uani 1 1 d . . . . .
H42 H 0.377160 0.637024 0.434909 0.039 Uiso 1 1 calc R . . . .
C31 C 0.4788(3) 0.79031(16) 0.2895(3) 0.0318(8) Uani 1 1 d . . . . .
C22 C 0.8186(4) 0.59636(17) 0.2273(3) 0.0351(9) Uani 1 1 d . . . . .
F6 F 1.0956(5) 0.8639(2) 0.2776(3) 0.106(2) Uani 1 1 d . . . . .
C24 C 0.7841(4) 0.77565(17) 0.3182(3) 0.0344(9) Uani 1 1 d . . . . .
C17 C 0.6896(5) 0.55941(18) 0.0464(3) 0.0396(10) Uani 1 1 d . . . . .
C34 C 0.5066(5) 0.8461(2) 0.1547(3) 0.0475(12) Uani 1 1 d . . . . .
H34 H 0.516132 0.865075 0.108224 0.057 Uiso 1 1 calc R . . . .
C3 C 0.5225(5) 0.55834(17) 0.2551(3) 0.0430(11) Uani 1 1 d . . . . .
H3 H 0.600344 0.547491 0.258255 0.052 Uiso 1 1 calc R . . . .
C32 C 0.4225(4) 0.83845(18) 0.2788(3) 0.0382(10) Uani 1 1 d . . . . .
C12 C 0.4374(4) 0.7183(2) 0.0664(3) 0.0430(11) Uani 1 1 d . . . . .
C8 C 0.3594(4) 0.6622(2) 0.1571(3) 0.0380(9) Uani 1 1 d . . . . .
C25 C 0.8882(4) 0.8003(2) 0.3322(3) 0.0426(10) Uani 1 1 d . . . . .
C26 C 0.9818(4) 0.7877(2) 0.2868(3) 0.0428(11) Uani 1 1 d . . . . .
C28 C 0.9712(4) 0.7507(2) 0.2279(3) 0.0387(10) Uani 1 1 d . . . . .
C33 C 0.4350(4) 0.86618(18) 0.2116(3) 0.0355(9) Uani 1 1 d . . . . .
C2 C 0.8228(4) 0.7428(2) -0.0224(3) 0.0485(12) Uani 1 1 d . . . . .
H2A H 0.789910 0.739851 -0.073561 0.073 Uiso 1 1 calc GR . . . .
H2B H 0.901730 0.729509 -0.022989 0.073 Uiso 1 1 calc GR . . . .
H2C H 0.822297 0.780463 -0.006349 0.073 Uiso 1 1 calc GR . . . .
C39 C 0.6539(5) 0.6444(2) 0.4607(3) 0.0434(12) Uani 1 1 d . . . . .
F5 F 1.1801(3) 0.7890(3) 0.2744(5) 0.154(3) Uani 1 1 d . . . . .
C13 C 0.5108(5) 0.5876(2) 0.0030(3) 0.0451(11) Uani 1 1 d . . . . .
H13 H 0.442823 0.607790 0.010336 0.054 Uiso 1 1 calc R . . . .
C14 C 0.5225(6) 0.5564(2) -0.0622(3) 0.0595(16) Uani 1 1 d . . . . .
H14 H 0.462291 0.555225 -0.098541 0.071 Uiso 1 1 calc R . . . .
C20 C 0.9367(5) 0.5283(2) 0.1746(4) 0.0528(13) Uani 1 1 d . . . . .
H20 H 1.001197 0.505166 0.176782 0.063 Uiso 1 1 calc R . . . .
C19 C 0.8670(5) 0.5274(2) 0.1137(3) 0.0520(13) Uani 1 1 d . . . . .
H19 H 0.882599 0.503302 0.073088 0.062 Uiso 1 1 calc R . . . .
C4 C 0.4405(6) 0.5305(2) 0.2960(3) 0.0572(15) Uani 1 1 d . . . . .
H4 H 0.462380 0.501123 0.327236 0.069 Uiso 1 1 calc R . . . .
C9 C 0.2546(4) 0.6853(3) 0.1469(4) 0.0605(16) Uani 1 1 d . . . . .
H9 H 0.190739 0.672907 0.175324 0.073 Uiso 1 1 calc R . . . .
C6 C 0.2969(5) 0.5879(2) 0.2462(3) 0.0514(14) Uani 1 1 d . . . . .
C40 C 0.5408(5) 0.6328(2) 0.4757(3) 0.0450(11) Uani 1 1 d . . . . .
C15 C 0.6184(7) 0.5279(3) -0.0740(3) 0.0641(17) Uani 1 1 d . . . . .
H15 H 0.627451 0.507716 -0.119456 0.077 Uiso 1 1 calc R . . . .
C5 C 0.3279(6) 0.5454(2) 0.2916(4) 0.0621(18) Uani 1 1 d . . . . .
C16 C 0.7040(6) 0.5282(2) -0.0195(3) 0.0586(16) Uani 1 1 d . . . . .
H16 H 0.771562 0.507595 -0.026609 0.070 Uiso 1 1 calc R . . . .
C36 C 0.3724(4) 0.91738(19) 0.1971(4) 0.0494(13) Uani 1 1 d . . . . .
C10 C 0.2413(5) 0.7261(4) 0.0958(4) 0.073(2) Uani 1 1 d . . . . .
H10 H 0.168745 0.742698 0.089552 0.087 Uiso 1 1 calc R . . . .
C11 C 0.3333(5) 0.7431(3) 0.0534(4) 0.0631(17) Uani 1 1 d . . . . .
H11 H 0.325761 0.770881 0.016656 0.076 Uiso 1 1 calc R . . . .
C27 C 1.0943(5) 0.8159(3) 0.3010(4) 0.0626(16) Uani 1 1 d . . . . .
C41 C 0.5064(7) 0.6093(4) 0.5513(4) 0.086(3) Uani 1 1 d . . . . .
F1 F 0.517(2) 0.6405(3) 0.6028(5) 0.337(13) Uani 1 1 d . . . . .
F3 F 0.4150(6) 0.5986(9) 0.5610(7) 0.390(14) Uani 1 1 d . . . . .
F2 F 0.5729(6) 0.5733(4) 0.5754(4) 0.169(4) Uani 1 1 d . . . . .
H12 H 0.500(7) 0.732(3) 0.038(4) 0.07(2) Uiso 1 1 d . . . . .
H38 H 0.773(9) 0.690(4) 0.378(6) 0.12(3) Uiso 1 1 d . . . . .
H22 H 0.809(3) 0.6232(15) 0.264(2) 0.003(7) Uiso 1 1 d . . . . .
H43 H 0.424(4) 0.6776(17) 0.318(3) 0.018(10) Uiso 1 1 d . . . . .
H6 H 0.225(6) 0.588(2) 0.229(4) 0.049(16) Uiso 1 1 d . . . . .
H21 H 0.967(4) 0.574(2) 0.276(3) 0.035(13) Uiso 1 1 d . . . . .
H29 H 0.865(4) 0.7139(18) 0.174(3) 0.021(11) Uiso 1 1 d . . . . .
H28 H 1.026(4) 0.742(2) 0.194(3) 0.031(12) Uiso 1 1 d . . . . .
H31 H 0.452(8) 0.764(4) 0.336(5) 0.10(3) Uiso 1 1 d . . . . .
H24 H 0.706(5) 0.795(2) 0.368(3) 0.043(14) Uiso 1 1 d . . . . .
H32 H 0.397(7) 0.852(3) 0.311(4) 0.06(2) Uiso 1 1 d . . . . .
H39 H 0.724(5) 0.633(2) 0.488(3) 0.045(15) Uiso 1 1 d . . . . .
H35 H 0.634(4) 0.7923(19) 0.122(3) 0.032(12) Uiso 1 1 d . . . . .
H25 H 0.909(4) 0.823(2) 0.366(3) 0.037(14) Uiso 1 1 d . . . . .
H5 H 0.277(6) 0.530(3) 0.325(4) 0.07(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 P002 2.3333(9) . ?
Ru01 N1 2.017(3) . ?
Ru01 N2 2.046(3) . ?
Ru01 N4 2.093(3) . ?
Ru01 N5 2.107(4) . ?
Ru01 N3 2.061(3) . ?
P002 C30 1.846(4) . ?
P002 C37 1.824(4) . ?
P002 C23 1.827(4) . ?
P003 F006 1.589(4) . ?
P003 F00F 1.589(4) . ?
P003 F00G 1.574(4) . ?
P003 F00H 1.584(4) . ?
P003 F00I 1.580(4) . ?
P003 F00L 1.600(4) . ?
P004 F009 1.602(4) . ?
P004 F00A 1.589(4) . ?
P004 F00E 1.602(5) . ?
P004 F0AA 1.597(4) . ?
P004 F1AA 1.611(5) . ?
P004 F00V 1.594(4) . ?
N1 C1 1.151(5) . ?
N2 C7 1.367(6) . ?
N2 C3 1.355(6) . ?
N4 C18 1.365(5) . ?
N4 C22 1.338(6) . ?
N5 C17 1.352(7) . ?
N5 C13 1.352(6) . ?
N3 C12 1.323(6) . ?
N3 C8 1.369(5) . ?
F8 C36 1.323(6) . ?
C1 C2 1.437(6) . ?
C30 C35 1.384(6) . ?
C30 C31 1.378(5) . ?
C37 C38 1.403(5) . ?
C37 C43 1.393(5) . ?
F7 C36 1.333(8) . ?
C18 C17 1.474(7) . ?
C18 C19 1.380(7) . ?
C23 C29 1.406(5) . ?
C23 C24 1.393(6) . ?
F9 C36 1.314(7) . ?
C38 C39 1.401(6) . ?
C38 H38 1.22(10) . ?
F4 C27 1.360(8) . ?
C35 C34 1.390(6) . ?
C35 H35 1.14(5) . ?
C7 C8 1.470(7) . ?
C7 C6 1.397(6) . ?
C43 C42 1.377(5) . ?
C43 H43 0.99(4) . ?
C21 C22 1.398(6) . ?
C21 C20 1.375(8) . ?
C21 H21 1.01(5) . ?
C29 C28 1.383(6) . ?
C29 H29 0.76(5) . ?
C42 H42 0.9500 . ?
C42 C40 1.391(7) . ?
C31 C32 1.381(6) . ?
C31 H31 1.09(9) . ?
C22 H22 0.94(4) . ?
F6 C27 1.266(9) . ?
C24 C25 1.384(6) . ?
C24 H24 1.36(6) . ?
C17 C16 1.405(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.396(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(7) . ?
C32 C33 1.376(7) . ?
C32 H32 0.72(7) . ?
C12 C11 1.384(7) . ?
C12 H12 0.94(8) . ?
C8 C9 1.365(8) . ?
C25 C26 1.390(7) . ?
C25 H25 0.86(6) . ?
C26 C28 1.393(7) . ?
C26 C27 1.511(7) . ?
C28 H28 0.90(5) . ?
C33 C36 1.494(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C39 C40 1.378(8) . ?
C39 H39 0.99(6) . ?
F5 C27 1.295(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.343(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.344(9) . ?
C19 H19 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.369(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(10) . ?
C6 C5 1.376(9) . ?
C6 H6 0.89(6) . ?
C40 C41 1.505(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(10) . ?
C5 H5 0.92(7) . ?
C16 H16 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.374(9) . ?
C11 H11 0.9500 . ?
C41 F1 1.198(14) . ?
C41 F3 1.115(11) . ?
C41 F2 1.260(10) . ?
F1 F3 1.74(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru01 P002 91.91(10) . . ?
N1 Ru01 N2 172.92(14) . . ?
N1 Ru01 N4 88.12(13) . . ?
N1 Ru01 N5 84.61(13) . . ?
N1 Ru01 N3 95.45(13) . . ?
N2 Ru01 P002 92.39(10) . . ?
N2 Ru01 N4 96.75(14) . . ?
N2 Ru01 N5 91.30(14) . . ?
N2 Ru01 N3 78.90(15) . . ?
N4 Ru01 P002 99.04(10) . . ?
N4 Ru01 N5 78.56(15) . . ?
N5 Ru01 P002 175.82(11) . . ?
N3 Ru01 P002 90.49(10) . . ?
N3 Ru01 N4 169.72(14) . . ?
N3 Ru01 N5 92.15(15) . . ?
C30 P002 Ru01 115.38(13) . . ?
C37 P002 Ru01 113.69(12) . . ?
C37 P002 C30 104.84(17) . . ?
C37 P002 C23 102.33(17) . . ?
C23 P002 Ru01 120.86(12) . . ?
C23 P002 C30 97.30(17) . . ?
F006 P003 F00F 178.2(3) . . ?
F006 P003 F00L 89.1(2) . . ?
F00F P003 F00L 89.4(2) . . ?
F00G P003 F006 89.3(2) . . ?
F00G P003 F00F 91.7(2) . . ?
F00G P003 F00H 89.6(2) . . ?
F00G P003 F00I 178.5(3) . . ?
F00G P003 F00L 89.5(3) . . ?
F00H P003 F006 91.9(2) . . ?
F00H P003 F00F 89.5(2) . . ?
F00H P003 F00L 178.6(3) . . ?
F00I P003 F006 90.5(2) . . ?
F00I P003 F00F 88.5(3) . . ?
F00I P003 F00H 88.9(2) . . ?
F00I P003 F00L 92.0(3) . . ?
F009 P004 F1AA 89.1(2) . . ?
F00A P004 F009 90.0(2) . . ?
F00A P004 F00E 90.7(2) . . ?
F00A P004 F0AA 179.3(3) . . ?
F00A P004 F1AA 89.1(2) . . ?
F00A P004 F00V 90.2(2) . . ?
F00E P004 F009 89.9(2) . . ?
F00E P004 F1AA 179.0(3) . . ?
F0AA P004 F009 89.8(2) . . ?
F0AA P004 F00E 90.0(2) . . ?
F0AA P004 F1AA 90.2(3) . . ?
F00V P004 F009 179.6(3) . . ?
F00V P004 F00E 90.4(3) . . ?
F00V P004 F0AA 89.9(2) . . ?
F00V P004 F1AA 90.6(3) . . ?
C1 N1 Ru01 177.6(3) . . ?
C7 N2 Ru01 116.1(3) . . ?
C3 N2 Ru01 125.3(3) . . ?
C3 N2 C7 118.6(4) . . ?
C18 N4 Ru01 114.3(3) . . ?
C22 N4 Ru01 127.7(3) . . ?
C22 N4 C18 117.9(4) . . ?
C17 N5 Ru01 113.8(3) . . ?
C17 N5 C13 119.1(4) . . ?
C13 N5 Ru01 126.3(3) . . ?
C12 N3 Ru01 126.6(3) . . ?
C12 N3 C8 117.9(4) . . ?
C8 N3 Ru01 115.5(3) . . ?
N1 C1 C2 177.4(5) . . ?
C35 C30 P002 116.5(3) . . ?
C31 C30 P002 124.4(3) . . ?
C31 C30 C35 119.0(4) . . ?
C38 C37 P002 121.1(3) . . ?
C43 C37 P002 120.0(3) . . ?
C43 C37 C38 118.5(3) . . ?
N4 C18 C17 115.7(4) . . ?
N4 C18 C19 120.6(5) . . ?
C19 C18 C17 123.7(4) . . ?
C29 C23 P002 121.6(3) . . ?
C24 C23 P002 118.7(3) . . ?
C24 C23 C29 119.7(4) . . ?
C37 C38 H38 113(5) . . ?
C39 C38 C37 120.6(4) . . ?
C39 C38 H38 124(5) . . ?
C30 C35 C34 120.8(4) . . ?
C30 C35 H35 127(3) . . ?
C34 C35 H35 110(2) . . ?
N2 C7 C8 114.7(4) . . ?
N2 C7 C6 121.3(5) . . ?
C6 C7 C8 124.0(5) . . ?
C37 C43 H43 119(2) . . ?
C42 C43 C37 121.4(4) . . ?
C42 C43 H43 120(3) . . ?
C22 C21 H21 112(3) . . ?
C20 C21 C22 117.8(5) . . ?
C20 C21 H21 128(3) . . ?
C23 C29 H29 125(4) . . ?
C28 C29 C23 119.2(4) . . ?
C28 C29 H29 112(4) . . ?
C43 C42 H42 120.4 . . ?
C43 C42 C40 119.2(4) . . ?
C40 C42 H42 120.4 . . ?
C30 C31 C32 120.9(4) . . ?
C30 C31 H31 119(5) . . ?
C32 C31 H31 119(5) . . ?
N4 C22 C21 122.9(4) . . ?
N4 C22 H22 119(2) . . ?
C21 C22 H22 118(2) . . ?
C23 C24 H24 131(2) . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 109(2) . . ?
N5 C17 C18 115.9(4) . . ?
N5 C17 C16 120.7(5) . . ?
C16 C17 C18 123.4(5) . . ?
C35 C34 H34 120.4 . . ?
C35 C34 C33 119.2(4) . . ?
C33 C34 H34 120.4 . . ?
N2 C3 H3 119.3 . . ?
N2 C3 C4 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C31 C32 H32 121(6) . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 H32 118(6) . . ?
N3 C12 C11 123.8(5) . . ?
N3 C12 H12 121(5) . . ?
C11 C12 H12 115(5) . . ?
N3 C8 C7 114.3(4) . . ?
C9 C8 N3 120.8(5) . . ?
C9 C8 C7 124.7(5) . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 H25 132(4) . . ?
C26 C25 H25 109(4) . . ?
C25 C26 C28 120.4(4) . . ?
C25 C26 C27 119.0(5) . . ?
C28 C26 C27 120.6(5) . . ?
C29 C28 C26 120.5(4) . . ?
C29 C28 H28 114(3) . . ?
C26 C28 H28 126(3) . . ?
C34 C33 C36 118.6(5) . . ?
C32 C33 C34 119.9(4) . . ?
C32 C33 C36 121.5(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C38 C39 H39 110(4) . . ?
C40 C39 C38 118.9(4) . . ?
C40 C39 H39 130(4) . . ?
N5 C13 H13 119.4 . . ?
N5 C13 C14 121.2(6) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(6) . . ?
C15 C14 H14 119.8 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.2 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(5) . . ?
C20 C19 H19 119.5 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 120.0 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C7 C6 H6 119(4) . . ?
C5 C6 C7 119.1(6) . . ?
C5 C6 H6 117(4) . . ?
C42 C40 C41 118.1(5) . . ?
C39 C40 C42 121.4(4) . . ?
C39 C40 C41 120.4(6) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5 118(4) . . ?
C6 C5 H5 121(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.0(6) . . ?
C15 C16 H16 120.5 . . ?
F8 C36 F7 104.7(5) . . ?
F8 C36 C33 112.7(4) . . ?
F7 C36 C33 112.3(5) . . ?
F9 C36 F8 106.3(5) . . ?
F9 C36 F7 107.2(5) . . ?
F9 C36 C33 113.1(4) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C12 C11 H11 121.3 . . ?
C10 C11 C12 117.3(6) . . ?
C10 C11 H11 121.3 . . ?
F4 C27 C26 111.4(5) . . ?
F6 C27 F4 103.6(6) . . ?
F6 C27 C26 113.4(6) . . ?
F6 C27 F5 111.4(7) . . ?
F5 C27 F4 104.6(6) . . ?
F5 C27 C26 111.8(6) . . ?
F1 C41 C40 112.8(9) . . ?
F1 C41 F2 98.5(12) . . ?
F3 C41 C40 118.9(8) . . ?
F3 C41 F1 97.8(14) . . ?
F3 C41 F2 111.6(11) . . ?
F2 C41 C40 114.1(6) . . ?
C41 F1 F3 39.3(8) . . ?
C41 F3 F1 42.9(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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# Please retain this information to preserve the provenance of 
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data_ru(bpy)2p(fph)3acn
_database_code_depnum_ccdc_archive 'CCDC 2009189'
loop_
_audit_author_name
_audit_author_address
'Dr. Judith Gallucci  '
;X ray Crystallography Lab, OSU
United States of America
;
_audit_update_record             
;
2020-06-10 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H31 F3 N5 P Ru, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C40 H31 F15 N5 P3 Ru'
_chemical_formula_weight         1060.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8997(3)
_cell_length_b                   20.6970(6)
_cell_length_c                   19.6616(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.5230(10)
_cell_angle_gamma                90
_cell_volume                     4360.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            115617
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.884
_diffrn_reflns_theta_min         2.736
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9388
_reflns_number_total             10387
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C40(H40), C24(H24), C28(H28), C16(H16), C11(H11),
 C14(H14), C27(H27), C13(H13), C36(H36), C30(H30), C10(H10), C34(H34), C9(H9),
 C21(H21), C15(H15), C31(H31), C6(H6), C3(H3), C25(H25), C19(H19), C37(H37),
 C20(H20), C39(H39), C33(H33), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C01V(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.16437(2) 0.21587(2) 0.68905(2) 0.01440(7) Uani 1 1 d . . . . .
P1 P 0.28071(4) 0.19632(2) 0.60222(2) 0.01411(10) Uani 1 1 d . . . . .
P2 P 0.32271(4) -0.07878(2) 0.55236(3) 0.02174(11) Uani 1 1 d . . . . .
P3 P 0.19338(5) 0.57892(3) 0.50841(3) 0.02532(12) Uani 1 1 d . . . . .
F2 F 0.33751(14) 0.42584(6) 0.42864(7) 0.0376(3) Uani 1 1 d . . . . .
F006 F 0.21587(13) -0.09369(7) 0.48725(7) 0.0404(3) Uani 1 1 d . . . . .
F007 F 0.40775(12) -0.13522(7) 0.53001(8) 0.0378(3) Uani 1 1 d . . . . .
F3 F 0.78263(13) 0.08979(8) 0.71709(9) 0.0475(4) Uani 1 1 d . . . . .
F009 F 0.23792(12) -0.02303(7) 0.57661(7) 0.0370(3) Uani 1 1 d . . . . .
F00A F 0.42942(13) -0.06425(7) 0.61900(8) 0.0403(3) Uani 1 1 d . . . . .
N2 N 0.20218(14) 0.31314(7) 0.68658(8) 0.0179(3) Uani 1 1 d . . . . .
N4 N 0.12968(14) 0.12065(7) 0.71643(8) 0.0167(3) Uani 1 1 d . . . . .
F00D F 0.26178(14) -0.13043(7) 0.59664(8) 0.0450(4) Uani 1 1 d . . . . .
N1 N -0.00309(15) 0.22172(7) 0.62326(9) 0.0187(3) Uani 1 1 d . . . . .
F00F F 0.26208(15) 0.63878(8) 0.55091(9) 0.0504(4) Uani 1 1 d . . . . .
N3 N 0.32284(16) 0.22107(7) 0.76296(8) 0.0182(3) Uani 1 1 d . . . . .
F00H F 0.38362(15) -0.02741(8) 0.50932(8) 0.0471(4) Uani 1 1 d . . . . .
F1 F 0.09457(15) 0.03134(9) 0.35893(8) 0.0565(5) Uani 1 1 d . . . . .
F00J F 0.07361(16) 0.62356(10) 0.49047(10) 0.0664(6) Uani 1 1 d . . . . .
N5 N 0.05863(15) 0.23056(8) 0.76730(8) 0.0194(3) Uani 1 1 d . . . . .
F00L F 0.1468(3) 0.55588(8) 0.57586(11) 0.0840(8) Uani 1 1 d . . . . .
C35 C 0.30741(16) 0.26850(9) 0.55259(9) 0.0174(3) Uani 1 1 d . . . . .
F00N F 0.12478(18) 0.52098(9) 0.46508(12) 0.0716(6) Uani 1 1 d . . . . .
C12 C 0.17488(17) 0.06646(10) 0.69263(9) 0.0213(4) Uani 1 1 d . . . . .
H12 H 0.213562 0.069451 0.653179 0.026 Uiso 1 1 calc R . . . .
F00P F 0.2395(2) 0.60383(10) 0.44126(10) 0.0785(7) Uani 1 1 d . . . . .
C29 C 0.22003(16) 0.14332(9) 0.52948(9) 0.0173(3) Uani 1 1 d . . . . .
C22 C 0.38237(17) 0.17160(10) 0.79809(9) 0.0223(4) Uani 1 1 d . . . . .
H22 H 0.350447 0.129244 0.788219 0.027 Uiso 1 1 calc R . . . .
C8 C 0.06993(16) 0.11503(9) 0.77148(9) 0.0188(3) Uani 1 1 d . . . . .
C18 C 0.36890(19) 0.28207(9) 0.77707(10) 0.0201(4) Uani 1 1 d . . . . .
C40 C 0.20105(18) 0.29809(11) 0.51445(11) 0.0241(4) Uani 1 1 d . . . . .
H40 H 0.120984 0.280909 0.516492 0.029 Uiso 1 1 calc R . . . .
C17 C 0.30071(17) 0.33375(9) 0.73445(9) 0.0199(4) Uani 1 1 d . . . . .
C24 C 0.46649(18) 0.09974(9) 0.62218(10) 0.0227(4) Uani 1 1 d . . . . .
H24 H 0.406312 0.072939 0.594577 0.027 Uiso 1 1 calc R . . . .
C28 C 0.52655(17) 0.20192(10) 0.67601(9) 0.0195(3) Uani 1 1 d . . . . .
H28 H 0.507099 0.245409 0.685274 0.023 Uiso 1 1 calc R . . . .
C16 C 0.3315(2) 0.39907(10) 0.74163(11) 0.0276(4) Uani 1 1 d . . . . .
H16 H 0.400930 0.412745 0.775038 0.033 Uiso 1 1 calc R . . . .
C38 C 0.3278(2) 0.37491(9) 0.47108(10) 0.0254(4) Uani 1 1 d . . . . .
C11 C 0.16781(19) 0.00617(10) 0.72294(10) 0.0245(4) Uani 1 1 d . . . . .
H11 H 0.201873 -0.030997 0.704965 0.029 Uiso 1 1 calc R . . . .
C23 C 0.43636(16) 0.16365(9) 0.63439(9) 0.0170(3) Uani 1 1 d . . . . .
C1 C -0.10396(18) 0.22826(9) 0.59484(10) 0.0216(4) Uani 1 1 d . . . . .
C14 C 0.1597(2) 0.42272(10) 0.65087(12) 0.0296(4) Uani 1 1 d . . . . .
H14 H 0.110189 0.452611 0.621050 0.036 Uiso 1 1 calc R . . . .
C27 C 0.64311(18) 0.17765(10) 0.70381(10) 0.0244(4) Uani 1 1 d . . . . .
H27 H 0.704180 0.203970 0.731428 0.029 Uiso 1 1 calc R . . . .
C13 C 0.13337(19) 0.35734(9) 0.64651(11) 0.0244(4) Uani 1 1 d . . . . .
H13 H 0.063543 0.343057 0.613750 0.029 Uiso 1 1 calc R . . . .
C36 C 0.42389(18) 0.29436(10) 0.54863(11) 0.0234(4) Uani 1 1 d . . . . .
H36 H 0.497069 0.275022 0.574184 0.028 Uiso 1 1 calc R . . . .
C30 C 0.29267(18) 0.13515(10) 0.47848(10) 0.0229(4) Uani 1 1 d . . . . .
H30 H 0.371412 0.156004 0.483193 0.027 Uiso 1 1 calc R . . . .
C7 C 0.02160(16) 0.17579(9) 0.79540(9) 0.0193(4) Uani 1 1 d . . . . .
C10 C 0.1099(2) 0.00150(10) 0.78002(11) 0.0293(4) Uani 1 1 d . . . . .
H10 H 0.105046 -0.038849 0.802400 0.035 Uiso 1 1 calc R . . . .
C34 C 0.10353(16) 0.11368(9) 0.52164(10) 0.0197(3) Uani 1 1 d . . . . .
H34 H 0.053379 0.119498 0.555925 0.024 Uiso 1 1 calc R . . . .
C9 C 0.05976(19) 0.05616(10) 0.80363(10) 0.0261(4) Uani 1 1 d . . . . .
H9 H 0.018113 0.053617 0.841984 0.031 Uiso 1 1 calc R . . . .
C26 C 0.66809(18) 0.11402(12) 0.69024(11) 0.0298(5) Uani 1 1 d . . . . .
C21 C 0.48841(19) 0.17914(11) 0.84822(10) 0.0278(4) Uani 1 1 d . . . . .
H21 H 0.528464 0.142740 0.872013 0.033 Uiso 1 1 calc R . . . .
F01E F 0.3160(2) 0.53756(12) 0.52741(13) 0.0864(7) Uani 1 1 d . . . . .
C15 C 0.2599(2) 0.44371(10) 0.69962(12) 0.0327(5) Uani 1 1 d . . . . .
H15 H 0.279291 0.488432 0.704149 0.039 Uiso 1 1 calc R . . . .
C31 C 0.2508(2) 0.09679(11) 0.42090(10) 0.0300(4) Uani 1 1 d . . . . .
H31 H 0.300058 0.090538 0.386262 0.036 Uiso 1 1 calc R . . . .
C6 C -0.05727(19) 0.17824(11) 0.84376(10) 0.0274(4) Uani 1 1 d . . . . .
H6 H -0.083828 0.139493 0.862545 0.033 Uiso 1 1 calc R . . . .
C3 C 0.0190(2) 0.28768(10) 0.78725(12) 0.0285(5) Uani 1 1 d . . . . .
H3 H 0.044394 0.325970 0.767069 0.034 Uiso 1 1 calc R . . . .
C25 C 0.58361(19) 0.07457(11) 0.64988(12) 0.0299(4) Uani 1 1 d . . . . .
H25 H 0.604309 0.031176 0.641002 0.036 Uiso 1 1 calc R . . . .
C19 C 0.4739(2) 0.29280(11) 0.82701(11) 0.0286(4) Uani 1 1 d . . . . .
H19 H 0.504205 0.335477 0.836701 0.034 Uiso 1 1 calc R . . . .
C2 C -0.23205(19) 0.23850(11) 0.56070(13) 0.0327(5) Uani 1 1 d . . . . .
H2A H -0.234273 0.247896 0.511638 0.049 Uiso 1 1 calc GR . . . .
H2B H -0.267393 0.275008 0.582343 0.049 Uiso 1 1 calc GR . . . .
H2C H -0.281048 0.199509 0.565046 0.049 Uiso 1 1 calc GR . . . .
C37 C 0.4343(2) 0.34814(11) 0.50770(11) 0.0294(4) Uani 1 1 d . . . . .
H37 H 0.513718 0.365911 0.505244 0.035 Uiso 1 1 calc R . . . .
C20 C 0.5348(2) 0.24063(12) 0.86293(11) 0.0308(5) Uani 1 1 d . . . . .
H20 H 0.607367 0.247217 0.897144 0.037 Uiso 1 1 calc R . . . .
C39 C 0.2104(2) 0.35193(10) 0.47380(11) 0.0273(4) Uani 1 1 d . . . . .
H39 H 0.138073 0.372308 0.448624 0.033 Uiso 1 1 calc R . . . .
C33 C 0.06006(18) 0.07554(11) 0.46380(11) 0.0274(4) Uani 1 1 d . . . . .
H33 H -0.019406 0.055288 0.457877 0.033 Uiso 1 1 calc R . . . .
C32 C 0.1356(2) 0.06820(11) 0.41580(11) 0.0311(5) Uani 1 1 d . . . . .
C4 C -0.0577(2) 0.29322(12) 0.83610(13) 0.0336(5) Uani 1 1 d . . . . .
H4 H -0.082672 0.334450 0.849850 0.040 Uiso 1 1 calc R . . . .
N01S N 0.3503(3) 0.64838(14) 0.29653(15) 0.0617(7) Uani 1 1 d . . . . .
C5 C -0.0966(2) 0.23761(12) 0.86417(11) 0.0319(5) Uani 1 1 d . . . . .
H5 H -0.149950 0.239946 0.897273 0.038 Uiso 1 1 calc R . . . .
C01U C 0.3893(3) 0.60226(14) 0.32218(14) 0.0456(6) Uani 1 1 d . . . . .
C01V C 0.4381(3) 0.54302(15) 0.35533(18) 0.0564(8) Uani 1 1 d . . . . .
H01A H 0.445074 0.510491 0.320016 0.085 Uiso 1 1 calc GR . . . .
H01B H 0.381684 0.527239 0.385155 0.085 Uiso 1 1 calc GR . . . .
H01C H 0.520698 0.551109 0.383331 0.085 Uiso 1 1 calc GR . . . .


_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
Ru01 P1 2.3404(5) . ?
Ru01 N2 2.0574(15) . ?
Ru01 N4 2.0955(15) . ?
Ru01 N1 2.0389(17) . ?
Ru01 N3 2.0470(17) . ?
Ru01 N5 2.1060(16) . ?
P1 C35 1.8365(19) . ?
P1 C29 1.8277(18) . ?
P1 C23 1.8285(18) . ?
P2 F006 1.5955(14) . ?
P2 F007 1.6017(14) . ?
P2 F009 1.6044(13) . ?
P2 F00A 1.6136(14) . ?
P2 F00D 1.5977(14) . ?
P2 F00H 1.5788(14) . ?
P3 F00F 1.6018(15) . ?
P3 F00J 1.5856(16) . ?
P3 F00L 1.5782(17) . ?
P3 F00N 1.5781(17) . ?
P3 F00P 1.5826(18) . ?
P3 F01E 1.5736(18) . ?
F2 C38 1.361(2) . ?
F3 C26 1.359(2) . ?
N2 C17 1.361(2) . ?
N2 C13 1.343(2) . ?
N4 C12 1.343(2) . ?
N4 C8 1.366(2) . ?
N1 C1 1.147(3) . ?
N3 C22 1.335(2) . ?
N3 C18 1.368(2) . ?
F1 C32 1.360(2) . ?
N5 C7 1.354(2) . ?
N5 C3 1.342(3) . ?
C35 C40 1.401(3) . ?
C35 C36 1.393(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.391(3) . ?
C29 C30 1.397(2) . ?
C29 C34 1.393(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(3) . ?
C8 C7 1.473(3) . ?
C8 C9 1.387(3) . ?
C18 C17 1.473(3) . ?
C18 C19 1.383(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.386(3) . ?
C17 C16 1.394(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.394(3) . ?
C24 C25 1.394(3) . ?
C28 H28 0.9500 . ?
C28 C23 1.403(3) . ?
C28 C27 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(3) . ?
C38 C37 1.367(3) . ?
C38 C39 1.374(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(3) . ?
C1 C2 1.450(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.383(3) . ?
C14 C15 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.381(3) . ?
C13 H13 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(3) . ?
C7 C6 1.394(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.374(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.394(3) . ?
C9 H9 0.9500 . ?
C26 C25 1.370(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.380(3) . ?
C15 H15 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.375(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C25 H25 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.391(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C37 H37 0.9500 . ?
C20 H20 0.9500 . ?
C39 H39 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.370(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
N01S C01U 1.126(4) . ?
C5 H5 0.9500 . ?
C01U C01V 1.444(4) . ?
C01V H01A 0.9800 . ?
C01V H01B 0.9800 . ?
C01V H01C 0.9800 . ?

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
N2 Ru01 P1 90.83(4) . . ?
N2 Ru01 N4 166.59(6) . . ?
N2 Ru01 N5 90.84(6) . . ?
N4 Ru01 P1 99.90(4) . . ?
N4 Ru01 N5 78.44(6) . . ?
N1 Ru01 P1 95.10(5) . . ?
N1 Ru01 N2 94.98(6) . . ?
N1 Ru01 N4 92.08(6) . . ?
N1 Ru01 N3 171.44(6) . . ?
N1 Ru01 N5 84.78(6) . . ?
N3 Ru01 P1 91.58(5) . . ?
N3 Ru01 N2 79.55(6) . . ?
N3 Ru01 N4 92.04(6) . . ?
N3 Ru01 N5 88.70(6) . . ?
N5 Ru01 P1 178.33(5) . . ?
C35 P1 Ru01 113.99(6) . . ?
C29 P1 Ru01 120.51(6) . . ?
C29 P1 C35 98.18(8) . . ?
C29 P1 C23 103.24(8) . . ?
C23 P1 Ru01 113.81(6) . . ?
C23 P1 C35 104.93(8) . . ?
F006 P2 F007 90.75(7) . . ?
F006 P2 F009 90.11(7) . . ?
F006 P2 F00A 179.09(9) . . ?
F006 P2 F00D 89.59(9) . . ?
F007 P2 F009 178.59(9) . . ?
F007 P2 F00A 89.50(8) . . ?
F009 P2 F00A 89.63(8) . . ?
F00D P2 F007 88.89(8) . . ?
F00D P2 F009 89.99(8) . . ?
F00D P2 F00A 89.54(9) . . ?
F00H P2 F006 90.97(9) . . ?
F00H P2 F007 91.32(9) . . ?
F00H P2 F009 89.79(8) . . ?
F00H P2 F00A 89.90(9) . . ?
F00H P2 F00D 179.40(10) . . ?
F00J P3 F00F 87.29(10) . . ?
F00L P3 F00F 89.25(11) . . ?
F00L P3 F00J 89.12(12) . . ?
F00L P3 F00P 178.57(10) . . ?
F00N P3 F00F 178.70(12) . . ?
F00N P3 F00J 91.89(11) . . ?
F00N P3 F00L 91.75(12) . . ?
F00N P3 F00P 89.35(12) . . ?
F00P P3 F00F 89.64(11) . . ?
F00P P3 F00J 89.94(13) . . ?
F01E P3 F00F 90.06(11) . . ?
F01E P3 F00J 177.27(13) . . ?
F01E P3 F00L 91.49(14) . . ?
F01E P3 F00N 90.75(13) . . ?
F01E P3 F00P 89.40(14) . . ?
C17 N2 Ru01 115.25(12) . . ?
C13 N2 Ru01 125.98(13) . . ?
C13 N2 C17 118.54(17) . . ?
C12 N4 Ru01 126.94(12) . . ?
C12 N4 C8 117.60(16) . . ?
C8 N4 Ru01 114.71(12) . . ?
C1 N1 Ru01 169.65(16) . . ?
C22 N3 Ru01 126.45(13) . . ?
C22 N3 C18 118.50(17) . . ?
C18 N3 Ru01 115.04(13) . . ?
C7 N5 Ru01 114.88(12) . . ?
C3 N5 Ru01 126.11(14) . . ?
C3 N5 C7 118.83(17) . . ?
C40 C35 P1 116.36(14) . . ?
C36 C35 P1 125.22(15) . . ?
C36 C35 C40 118.39(18) . . ?
N4 C12 H12 118.4 . . ?
N4 C12 C11 123.17(17) . . ?
C11 C12 H12 118.4 . . ?
C30 C29 P1 117.57(14) . . ?
C34 C29 P1 122.89(14) . . ?
C34 C29 C30 119.47(17) . . ?
N3 C22 H22 118.5 . . ?
N3 C22 C21 123.06(19) . . ?
C21 C22 H22 118.5 . . ?
N4 C8 C7 115.48(16) . . ?
N4 C8 C9 121.69(17) . . ?
C9 C8 C7 122.79(17) . . ?
N3 C18 C17 115.23(17) . . ?
N3 C18 C19 121.17(18) . . ?
C19 C18 C17 123.59(18) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.27(18) . . ?
C39 C40 H40 119.4 . . ?
N2 C17 C18 114.72(16) . . ?
N2 C17 C16 121.27(18) . . ?
C16 C17 C18 124.01(18) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C25 C24 C23 120.99(18) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C23 121.39(18) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 C17 119.25(19) . . ?
C15 C16 H16 120.4 . . ?
F2 C38 C37 118.88(19) . . ?
F2 C38 C39 118.00(19) . . ?
C37 C38 C39 123.10(18) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 C12 118.55(19) . . ?
C10 C11 H11 120.7 . . ?
C24 C23 P1 121.61(14) . . ?
C24 C23 C28 118.28(17) . . ?
C28 C23 P1 119.99(14) . . ?
N1 C1 C2 177.8(2) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(2) . . ?
C15 C14 H14 120.7 . . ?
C28 C27 H27 121.0 . . ?
C26 C27 C28 118.00(18) . . ?
C26 C27 H27 121.0 . . ?
N2 C13 C14 122.9(2) . . ?
N2 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.76(19) . . ?
C37 C36 H36 119.6 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.60(18) . . ?
C31 C30 H30 119.7 . . ?
N5 C7 C8 115.70(16) . . ?
N5 C7 C6 120.95(18) . . ?
C6 C7 C8 123.35(18) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 C11 118.94(19) . . ?
C9 C10 H10 120.5 . . ?
C29 C34 H34 119.8 . . ?
C29 C34 C33 120.45(18) . . ?
C33 C34 H34 119.8 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.98(18) . . ?
C10 C9 H9 120.0 . . ?
F3 C26 C27 118.44(19) . . ?
F3 C26 C25 118.5(2) . . ?
C25 C26 C27 123.02(18) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 C22 118.7(2) . . ?
C20 C21 H21 120.7 . . ?
C16 C15 C14 119.47(19) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C30 C31 H31 121.1 . . ?
C32 C31 C30 117.71(19) . . ?
C32 C31 H31 121.1 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.5(2) . . ?
C5 C6 H6 120.3 . . ?
N5 C3 H3 118.6 . . ?
N5 C3 C4 122.8(2) . . ?
C4 C3 H3 118.6 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.31(19) . . ?
C26 C25 H25 120.8 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(2) . . ?
C20 C19 H19 120.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C38 C37 C36 118.57(19) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C21 C20 C19 119.14(19) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C40 C39 H39 121.1 . . ?
C38 C39 C40 117.89(19) . . ?
C38 C39 H39 121.1 . . ?
C34 C33 H33 121.1 . . ?
C32 C33 C34 117.85(18) . . ?
C32 C33 H33 121.1 . . ?
F1 C32 C31 117.4(2) . . ?
F1 C32 C33 118.7(2) . . ?
C33 C32 C31 123.92(19) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.8 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.43(19) . . ?
C4 C5 H5 120.3 . . ?
N01S C01U C01V 179.4(3) . . ?
C01U C01V H01A 109.5 . . ?
C01U C01V H01B 109.5 . . ?
C01U C01V H01C 109.5 . . ?
H01A C01V H01B 109.5 . . ?
H01A C01V H01C 109.5 . . ?
H01B C01V H01C 109.5 . . ?

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

data_omeph_sqd_sqd
_database_code_depnum_ccdc_archive 'CCDC 2009188'
loop_
_audit_author_name
_audit_author_address
'Dr. Judith Gallucci    '
;X ray Crystallography Lab, OSU
United States of America
;
_audit_update_record             
;
2020-06-10 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H40 N5 O3 P Ru, 2(F6 P)'
_chemical_formula_sum            'C43 H40 F12 N5 O3 P3 Ru'
_chemical_formula_weight         1096.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

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

_cell_length_a                   10.3218(6)
_cell_length_b                   20.5556(14)
_cell_length_c                   21.4000(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.670(2)
_cell_angle_gamma                90
_cell_volume                     4538.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            123401
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.890
_diffrn_reflns_theta_min         2.797
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10035
_reflns_number_total             10786
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.782
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.701
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.701
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C41(H41), C27(H27), C00Y(H00Y), C31(H31), C13(H13), C21(H21),
 C34(H34), C22(H22), C28(H28), C32(H32), C38(H38), C14(H14), C19(H19), C24(H24),
  C01E(H01E), C16(H16), C20(H20), C6(H6), C12(H12), C15(H15), C11(H11),
 C25(H25), C9(H9), C10(H10), C3(H3), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C2(H2A,H2B,H2C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.43636(2) 0.66309(2) 0.76399(2) 0.01337(10) Uani 1 1 d . . . . .
P002 P 0.58867(5) 0.74345(3) 0.73913(2) 0.01423(14) Uani 1 1 d . . . . .
P003 P -0.04217(6) 0.88555(3) 0.53903(3) 0.02587(16) Uani 1 1 d . . . . .
P004 P 0.18224(7) 0.58690(4) 0.39495(4) 0.03416(19) Uani 1 1 d . . . . .
O005 O 0.70284(17) 0.90710(8) 0.96485(8) 0.0226(3) Uani 1 1 d . . . . .
F006 F 0.03845(17) 0.94735(9) 0.56215(10) 0.0403(4) Uani 1 1 d . . . . .
F007 F 0.25576(18) 0.62168(11) 0.33919(9) 0.0466(5) Uani 1 1 d . . . . .
O008 O 0.44910(17) 0.94810(9) 0.55001(9) 0.0268(4) Uani 1 1 d . . . . .
N4 N 0.41182(17) 0.62256(9) 0.67549(8) 0.0157(4) Uani 1 1 d . . . . .
O00A O 1.08952(18) 0.64887(10) 0.63555(9) 0.0307(4) Uani 1 1 d . . . . .
F00B F 0.0794(2) 0.83935(9) 0.55357(14) 0.0547(7) Uani 1 1 d . . . . .
F00C F -0.16649(18) 0.93065(9) 0.52627(10) 0.0473(5) Uani 1 1 d . . . . .
N1 N 0.28595(18) 0.72707(9) 0.75182(9) 0.0175(4) Uani 1 1 d . . . . .
N5 N 0.29350(17) 0.59235(9) 0.77896(9) 0.0165(4) Uani 1 1 d . . . . .
F00F F -0.0890(2) 0.87392(11) 0.60850(9) 0.0513(5) Uani 1 1 d . . . . .
N3 N 0.46630(19) 0.68429(10) 0.85761(9) 0.0189(4) Uani 1 1 d . . . . .
F00H F -0.1232(2) 0.82315(9) 0.51612(10) 0.0467(5) Uani 1 1 d . . . . .
N2 N 0.57440(18) 0.59462(10) 0.78870(9) 0.0185(4) Uani 1 1 d . . . . .
F00J F 0.0032(3) 0.89651(11) 0.46971(10) 0.0688(7) Uani 1 1 d . . . . .
F00K F 0.2866(2) 0.61747(14) 0.44329(11) 0.0637(6) Uani 1 1 d . . . . .
F00L F 0.1126(3) 0.55240(12) 0.45123(13) 0.0701(8) Uani 1 1 d . . . . .
F00M F 0.0952(3) 0.65015(13) 0.40265(16) 0.0754(8) Uani 1 1 d . . . . .
C35 C 0.7810(2) 0.73754(11) 0.64861(11) 0.0188(4) Uani 1 1 d . . . . .
H35 H 0.729060 0.768285 0.626187 0.023 Uiso 1 1 calc R . . . .
F00O F 0.2740(3) 0.52542(12) 0.38713(12) 0.0683(7) Uani 1 1 d . . . . .
C37 C 0.5353(2) 0.80579(11) 0.68360(10) 0.0167(4) Uani 1 1 d . . . . .
C23 C 0.6377(2) 0.79430(11) 0.80550(10) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.5612(2) 0.64873(13) 0.88690(11) 0.0215(5) Uani 1 1 d . . . . .
C41 C 0.3910(2) 0.84632(12) 0.60059(11) 0.0189(4) Uani 1 1 d . . . . .
H41 H 0.314639 0.841185 0.575191 0.023 Uiso 1 1 calc R . . . .
C30 C 0.7409(2) 0.71494(11) 0.70641(10) 0.0165(4) Uani 1 1 d . . . . .
C27 C 0.5764(2) 0.88013(12) 0.87662(11) 0.0211(5) Uani 1 1 d . . . . .
H27 H 0.516976 0.912912 0.888309 0.025 Uiso 1 1 calc R . . . .
C18 C 0.3294(2) 0.57080(10) 0.67104(10) 0.0161(4) Uani 1 1 d . . . . .
C7 C 0.6180(2) 0.59686(12) 0.84912(11) 0.0220(5) Uani 1 1 d . . . . .
C17 C 0.2611(2) 0.55482(11) 0.72872(10) 0.0172(4) Uani 1 1 d . . . . .
C00Y C 0.4255(2) 0.79913(11) 0.64465(10) 0.0171(4) Uani 1 1 d . . . . .
H00Y H 0.372896 0.761464 0.648267 0.020 Uiso 1 1 calc R . . . .
C31 C 0.8203(2) 0.66937(11) 0.73805(12) 0.0209(5) Uani 1 1 d . . . . .
H31 H 0.794698 0.652907 0.777302 0.025 Uiso 1 1 calc R . . . .
C13 C 0.2331(2) 0.58191(12) 0.83312(11) 0.0217(5) Uani 1 1 d . . . . .
H13 H 0.254223 0.609144 0.867812 0.026 Uiso 1 1 calc R . . . .
C21 C 0.4720(2) 0.60179(12) 0.56923(11) 0.0220(5) Uani 1 1 d . . . . .
H21 H 0.523634 0.613109 0.534853 0.026 Uiso 1 1 calc R . . . .
C34 C 0.8964(2) 0.71573(12) 0.62313(11) 0.0197(4) Uani 1 1 d . . . . .
H34 H 0.922228 0.731457 0.583643 0.024 Uiso 1 1 calc R . . . .
C22 C 0.4815(2) 0.63678(11) 0.62447(10) 0.0193(4) Uani 1 1 d . . . . .
H22 H 0.539747 0.672534 0.626748 0.023 Uiso 1 1 calc R . . . .
C28 C 0.5522(2) 0.84264(11) 0.82368(12) 0.0215(5) Uani 1 1 d . . . . .
H28 H 0.475362 0.850125 0.799220 0.026 Uiso 1 1 calc R . . . .
C32 C 0.9348(2) 0.64806(13) 0.71315(12) 0.0235(5) Uani 1 1 d . . . . .
H32 H 0.987454 0.617535 0.735504 0.028 Uiso 1 1 calc R . . . .
C26 C 0.6897(2) 0.86900(11) 0.91258(10) 0.0187(4) Uani 1 1 d . . . . .
C38 C 0.6100(2) 0.86245(12) 0.67728(11) 0.0210(5) Uani 1 1 d . . . . .
H38 H 0.683713 0.868965 0.704148 0.025 Uiso 1 1 calc R . . . .
C14 C 0.1417(2) 0.53327(13) 0.84052(12) 0.0264(5) Uani 1 1 d . . . . .
H14 H 0.101036 0.527092 0.879327 0.032 Uiso 1 1 calc R . . . .
C19 C 0.3137(2) 0.53498(12) 0.61659(12) 0.0235(5) Uani 1 1 d . . . . .
H19 H 0.253391 0.500056 0.614540 0.028 Uiso 1 1 calc R . . . .
C40 C 0.4683(2) 0.90079(12) 0.59391(11) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.1989(2) 0.76030(12) 0.74590(11) 0.0220(5) Uani 1 1 d . . . . .
C24 C 0.7514(2) 0.78501(13) 0.84152(11) 0.0219(5) Uani 1 1 d . . . . .
H24 H 0.811807 0.752833 0.829461 0.026 Uiso 1 1 calc R . . . .
C33 C 0.9731(2) 0.67105(12) 0.65571(12) 0.0210(5) Uani 1 1 d . . . . .
C01E C 0.5781(2) 0.90889(12) 0.63269(12) 0.0237(5) Uani 1 1 d . . . . .
H01E H 0.631070 0.946345 0.628466 0.028 Uiso 1 1 calc R . . . .
C16 C 0.1703(2) 0.50515(12) 0.73277(12) 0.0239(5) Uani 1 1 d . . . . .
H16 H 0.148613 0.479207 0.697242 0.029 Uiso 1 1 calc R . . . .
C20 C 0.3865(3) 0.55030(12) 0.56477(12) 0.0252(5) Uani 1 1 d . . . . .
H20 H 0.377510 0.525829 0.527229 0.030 Uiso 1 1 calc R . . . .
C36 C 1.1340(3) 0.67499(16) 0.57763(14) 0.0326(6) Uani 1 1 d . . . . .
H36A H 1.069374 0.666271 0.544211 0.049 Uiso 1 1 calc GR . . . .
H36B H 1.216326 0.654448 0.567344 0.049 Uiso 1 1 calc GR . . . .
H36C H 1.146488 0.722061 0.581879 0.049 Uiso 1 1 calc GR . . . .
C6 C 0.7097(3) 0.55263(14) 0.87249(13) 0.0305(6) Uani 1 1 d . . . . .
H6 H 0.740267 0.555507 0.914711 0.037 Uiso 1 1 calc R . . . .
C12 C 0.4074(3) 0.73108(12) 0.88982(11) 0.0261(5) Uani 1 1 d . . . . .
H12 H 0.338439 0.754752 0.870187 0.031 Uiso 1 1 calc R . . . .
C15 C 0.1116(2) 0.49389(13) 0.78941(13) 0.0282(5) Uani 1 1 d . . . . .
H15 H 0.051083 0.459379 0.793140 0.034 Uiso 1 1 calc R . . . .
C11 C 0.4445(3) 0.74606(14) 0.95149(12) 0.0321(6) Uani 1 1 d . . . . .
H11 H 0.401515 0.779472 0.973498 0.039 Uiso 1 1 calc R . . . .
C25 C 0.7774(2) 0.82223(13) 0.89486(12) 0.0240(5) Uani 1 1 d . . . . .
H25 H 0.855001 0.815461 0.918909 0.029 Uiso 1 1 calc R . . . .
F01N F 0.0797(3) 0.56075(16) 0.34550(14) 0.0845(9) Uani 1 1 d . . . . .
C9 C 0.6012(3) 0.66207(13) 0.94842(13) 0.0296(6) Uani 1 1 d . . . . .
H9 H 0.667647 0.636836 0.968269 0.036 Uiso 1 1 calc R . . . .
C10 C 0.5442(3) 0.71161(15) 0.97975(12) 0.0334(6) Uani 1 1 d . . . . .
H10 H 0.573270 0.722320 1.021011 0.040 Uiso 1 1 calc R . . . .
C3 C 0.6211(2) 0.54754(12) 0.75134(12) 0.0248(5) Uani 1 1 d . . . . .
H3 H 0.591420 0.545726 0.708928 0.030 Uiso 1 1 calc R . . . .
C43 C 0.3436(3) 0.93996(14) 0.50610(12) 0.0281(5) Uani 1 1 d . . . . .
H43A H 0.338342 0.977852 0.478349 0.042 Uiso 1 1 calc GR . . . .
H43B H 0.262570 0.935811 0.528538 0.042 Uiso 1 1 calc GR . . . .
H43C H 0.357381 0.900637 0.481277 0.042 Uiso 1 1 calc GR . . . .
C4 C 0.7107(3) 0.50186(14) 0.77274(15) 0.0332(6) Uani 1 1 d . . . . .
H4 H 0.740481 0.468975 0.745477 0.040 Uiso 1 1 calc R . . . .
C2 C 0.0900(3) 0.80440(15) 0.73668(15) 0.0367(7) Uani 1 1 d . . . . .
H2A H 0.094950 0.825150 0.695592 0.055 Uiso 1 1 calc GR . . . .
H2B H 0.092922 0.837829 0.769341 0.055 Uiso 1 1 calc GR . . . .
H2C H 0.008759 0.779962 0.738896 0.055 Uiso 1 1 calc GR . . . .
C29 C 0.8160(3) 0.89878(17) 1.00387(14) 0.0393(7) Uani 1 1 d . . . . .
H29A H 0.892703 0.897345 0.977949 0.059 Uiso 1 1 calc GR . . . .
H29B H 0.809383 0.858002 1.027281 0.059 Uiso 1 1 calc GR . . . .
H29C H 0.823800 0.935290 1.033197 0.059 Uiso 1 1 calc GR . . . .
C5 C 0.7560(3) 0.50451(15) 0.83375(15) 0.0355(6) Uani 1 1 d . . . . .
H5 H 0.818086 0.473845 0.849058 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 P002 2.3520(6) . ?
Ru01 N4 2.0778(18) . ?
Ru01 N1 2.0454(19) . ?
Ru01 N5 2.1022(19) . ?
Ru01 N3 2.0646(19) . ?
Ru01 N2 2.0608(19) . ?
P002 C37 1.822(2) . ?
P002 C23 1.823(2) . ?
P002 C30 1.835(2) . ?
P003 F006 1.5897(18) . ?
P003 F00B 1.597(2) . ?
P003 F00C 1.6000(18) . ?
P003 F00F 1.595(2) . ?
P003 F00H 1.6005(19) . ?
P003 F00J 1.585(2) . ?
P004 F007 1.601(2) . ?
P004 F00K 1.600(2) . ?
P004 F00L 1.588(2) . ?
P004 F00M 1.592(3) . ?
P004 F00O 1.591(2) . ?
P004 F01N 1.569(3) . ?
O005 C26 1.369(3) . ?
O005 C29 1.426(3) . ?
O008 C40 1.363(3) . ?
O008 C43 1.427(3) . ?
N4 C18 1.364(3) . ?
N4 C22 1.357(3) . ?
O00A C33 1.367(3) . ?
O00A C36 1.438(3) . ?
N1 C1 1.133(3) . ?
N5 C17 1.357(3) . ?
N5 C13 1.349(3) . ?
N3 C8 1.361(3) . ?
N3 C12 1.339(3) . ?
N2 C7 1.357(3) . ?
N2 C3 1.353(3) . ?
C35 H35 0.9500 . ?
C35 C30 1.395(3) . ?
C35 C34 1.398(3) . ?
C37 C00Y 1.394(3) . ?
C37 C38 1.405(3) . ?
C23 C28 1.392(3) . ?
C23 C24 1.398(3) . ?
C8 C7 1.470(4) . ?
C8 C9 1.395(4) . ?
C41 H41 0.9500 . ?
C41 C00Y 1.392(3) . ?
C41 C40 1.385(3) . ?
C30 C31 1.405(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(3) . ?
C27 C26 1.400(3) . ?
C18 C17 1.476(3) . ?
C18 C19 1.384(3) . ?
C7 C6 1.395(3) . ?
C17 C16 1.390(3) . ?
C00Y H00Y 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C21 C20 1.379(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.387(3) . ?
C22 H22 0.9500 . ?
C28 H28 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.385(4) . ?
C26 C25 1.381(3) . ?
C38 H38 0.9500 . ?
C38 C01E 1.382(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(4) . ?
C40 C01E 1.395(3) . ?
C1 C2 1.453(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(3) . ?
C01E H01E 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.390(4) . ?
C20 H20 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.398(3) . ?
C15 H15 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.375(4) . ?
C25 H25 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.362(4) . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.375(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C5 H5 0.9500 . ?

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
N4 Ru01 P002 98.04(5) . . ?
N4 Ru01 N5 78.12(7) . . ?
N1 Ru01 P002 91.70(5) . . ?
N1 Ru01 N4 94.00(7) . . ?
N1 Ru01 N5 86.04(7) . . ?
N1 Ru01 N3 94.56(8) . . ?
N1 Ru01 N2 171.23(8) . . ?
N5 Ru01 P002 175.37(5) . . ?
N3 Ru01 P002 89.38(6) . . ?
N3 Ru01 N4 168.49(8) . . ?
N3 Ru01 N5 94.82(7) . . ?
N2 Ru01 P002 94.36(6) . . ?
N2 Ru01 N4 91.43(8) . . ?
N2 Ru01 N5 88.35(7) . . ?
N2 Ru01 N3 79.18(8) . . ?
C37 P002 Ru01 116.75(7) . . ?
C37 P002 C23 100.17(10) . . ?
C37 P002 C30 102.81(10) . . ?
C23 P002 Ru01 113.50(7) . . ?
C23 P002 C30 105.01(10) . . ?
C30 P002 Ru01 116.58(8) . . ?
F006 P003 F00B 90.77(10) . . ?
F006 P003 F00C 90.00(10) . . ?
F006 P003 F00F 89.97(12) . . ?
F006 P003 F00H 179.68(12) . . ?
F00B P003 F00C 178.08(14) . . ?
F00B P003 F00H 89.06(11) . . ?
F00C P003 F00H 90.16(10) . . ?
F00F P003 F00B 89.24(13) . . ?
F00F P003 F00C 89.01(12) . . ?
F00F P003 F00H 89.75(12) . . ?
F00J P003 F006 90.66(13) . . ?
F00J P003 F00B 90.86(15) . . ?
F00J P003 F00C 90.88(13) . . ?
F00J P003 F00F 179.35(14) . . ?
F00J P003 F00H 89.61(13) . . ?
F00K P004 F007 88.96(12) . . ?
F00L P004 F007 178.58(14) . . ?
F00L P004 F00K 89.77(15) . . ?
F00L P004 F00M 90.97(15) . . ?
F00L P004 F00O 90.52(13) . . ?
F00M P004 F007 89.65(14) . . ?
F00M P004 F00K 89.07(17) . . ?
F00O P004 F007 88.84(13) . . ?
F00O P004 F00K 89.33(16) . . ?
F00O P004 F00M 177.81(16) . . ?
F01N P004 F007 88.58(13) . . ?
F01N P004 F00K 176.72(17) . . ?
F01N P004 F00L 92.71(16) . . ?
F01N P004 F00M 88.74(19) . . ?
F01N P004 F00O 92.80(18) . . ?
C26 O005 C29 118.0(2) . . ?
C40 O008 C43 117.6(2) . . ?
C18 N4 Ru01 115.83(14) . . ?
C22 N4 Ru01 126.43(15) . . ?
C22 N4 C18 117.13(19) . . ?
C33 O00A C36 116.9(2) . . ?
C1 N1 Ru01 176.8(2) . . ?
C17 N5 Ru01 115.48(15) . . ?
C13 N5 Ru01 125.77(16) . . ?
C13 N5 C17 118.7(2) . . ?
C8 N3 Ru01 114.78(16) . . ?
C12 N3 Ru01 126.41(17) . . ?
C12 N3 C8 118.7(2) . . ?
C7 N2 Ru01 115.38(16) . . ?
C3 N2 Ru01 126.32(16) . . ?
C3 N2 C7 118.3(2) . . ?
C30 C35 H35 119.4 . . ?
C30 C35 C34 121.2(2) . . ?
C34 C35 H35 119.4 . . ?
C00Y C37 P002 123.09(17) . . ?
C00Y C37 C38 117.5(2) . . ?
C38 C37 P002 119.31(17) . . ?
C28 C23 P002 117.57(17) . . ?
C28 C23 C24 118.2(2) . . ?
C24 C23 P002 124.12(18) . . ?
N3 C8 C7 115.4(2) . . ?
N3 C8 C9 121.2(3) . . ?
C9 C8 C7 123.4(2) . . ?
C00Y C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C00Y 119.8(2) . . ?
C35 C30 P002 120.78(17) . . ?
C35 C30 C31 117.7(2) . . ?
C31 C30 P002 121.51(18) . . ?
C28 C27 H27 120.5 . . ?
C28 C27 C26 119.1(2) . . ?
C26 C27 H27 120.5 . . ?
N4 C18 C17 115.30(19) . . ?
N4 C18 C19 122.1(2) . . ?
C19 C18 C17 122.6(2) . . ?
N2 C7 C8 115.0(2) . . ?
N2 C7 C6 121.5(3) . . ?
C6 C7 C8 123.6(2) . . ?
N5 C17 C18 115.04(19) . . ?
N5 C17 C16 121.3(2) . . ?
C16 C17 C18 123.7(2) . . ?
C37 C00Y H00Y 119.2 . . ?
C41 C00Y C37 121.6(2) . . ?
C41 C00Y H00Y 119.2 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(2) . . ?
C32 C31 H31 119.4 . . ?
N5 C13 H13 118.5 . . ?
N5 C13 C14 123.1(2) . . ?
C14 C13 H13 118.5 . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.1(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
N4 C22 C21 123.3(2) . . ?
N4 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.6(2) . . ?
C27 C28 H28 119.2 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
O005 C26 C27 114.6(2) . . ?
O005 C26 C25 124.9(2) . . ?
C25 C26 C27 120.4(2) . . ?
C37 C38 H38 119.4 . . ?
C01E C38 C37 121.3(2) . . ?
C01E C38 H38 119.4 . . ?
C13 C14 H14 121.1 . . ?
C13 C14 C15 117.9(2) . . ?
C15 C14 H14 121.1 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
O008 C40 C41 125.1(2) . . ?
O008 C40 C01E 115.1(2) . . ?
C41 C40 C01E 119.7(2) . . ?
N1 C1 C2 177.8(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
O00A C33 C34 123.8(2) . . ?
O00A C33 C32 116.3(2) . . ?
C32 C33 C34 119.9(2) . . ?
C38 C01E C40 120.1(2) . . ?
C38 C01E H01E 120.0 . . ?
C40 C01E H01E 120.0 . . ?
C17 C16 H16 120.4 . . ?
C15 C16 C17 119.2(2) . . ?
C15 C16 H16 120.4 . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
O00A C36 H36A 109.5 . . ?
O00A C36 H36B 109.5 . . ?
O00A C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
N3 C12 H12 119.1 . . ?
N3 C12 C11 121.9(3) . . ?
C11 C12 H12 119.1 . . ?
C14 C15 C16 119.8(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C12 C11 H11 120.6 . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 H11 120.6 . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
N2 C3 H3 118.8 . . ?
N2 C3 C4 122.3(2) . . ?
C4 C3 H3 118.8 . . ?
O008 C43 H43A 109.5 . . ?
O008 C43 H43B 109.5 . . ?
O008 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O005 C29 H29A 109.5 . . ?
O005 C29 H29B 109.5 . . ?
O005 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 H5 120.6 . . ?

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

data_Ru(bpy)2PPh3ACN
_database_code_depnum_ccdc_archive 'CCDC 2009191'
loop_
_audit_author_name
_audit_author_address
' Dr. Judith Gallucci  '
;X ray Crystallography Lab, OSU
United States of America
;
_audit_update_record             
;
2020-06-10 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2017-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_formula_moiety         'C40 H34 N5 P Ru, 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C44 H44 F12 N5 O P3 Ru'
_chemical_formula_weight         1080.84
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      14
_cell_length_a                   19.0877(3)
_cell_length_b                   12.5735(2)
_cell_length_c                   19.8551(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.015(1)
_cell_angle_gamma                90
_cell_volume                     4602.51(14)
_cell_formula_units_Z            4
_exptl_absorpt_coefficient_mu    0.535
_exptl_crystal_density_diffrn    1.5597
_exptl_crystal_F_000             2189.6288
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            134812
_diffrn_reflns_theta_full        27.8830
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.74
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -25
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -15
_reflns_number_gt                10271
_reflns_number_total             10969
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.5622
_refine_diff_density_min         -0.5694
_refine_diff_density_rms         0.0593
_refine_ls_d_res_high            0.7599
_refine_ls_d_res_low             7.4342
_refine_ls_goodness_of_fit_ref   1.0898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    78
_refine_ls_number_parameters     602
_refine_ls_number_reflns         10969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.0898
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1168
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01R(H01a,H01b), C01S(H01c,H01d)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C32(H32), C31(H31), C30(H30), C40(H40), C39(H39), C38(H38),
 C37(H37), C36(H36), C28(H28), C27(H27), C26(H26), C25(H25), C24(H24), C12(H12),
  C11(H11), C10(H10), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16), C3(H3),
 C4(H4), C5(H5), C6(H6), C22(H22), C21(H21), C20(H20), C19(H19)
2.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C01T(H01e,H01f,H01g), C01U(H01h,H01i,H01j)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Ru01 Ru 0.532434(5) 0.911036(8) 0.260172(5) 0.01289(7) Uani 1.000000 .
P1 P 0.613980(19) 0.90694(2) 0.190359(19) 0.01325(9) Uani 1.000000 .
P2 P 0.374794(19) 0.53192(3) 0.146645(19) 0.02120(9) Uani 1.000000 .
P3 P 0.30758(3) 0.58124(3) 0.48839(2) 0.02727(11) Uani 1.000000 .
F005 F 0.37228(6) 0.57704(8) 0.07028(5) 0.0353(2) Uani 1.000000 .
F006 F 0.32165(6) 0.45826(8) 0.50779(6) 0.0377(2) Uani 1.000000 .
F007 F 0.34020(6) 0.42168(7) 0.11260(6) 0.0372(2) Uani 1.000000 .
F008 F 0.22261(6) 0.56390(9) 0.47851(6) 0.0377(2) Uani 1.000000 .
F009 F 0.45408(5) 0.48514(8) 0.15174(6) 0.0417(3) Uani 1.000000 .
F00A F 0.31714(7) 0.60853(9) 0.56987(6) 0.0404(2) Uani 1.000000 .
N1 N 0.44475(6) 0.88124(9) 0.17858(6) 0.0171(2) Uani 1.000000 .
N3 N 0.60947(6) 0.95602(9) 0.34816(6) 0.0177(2) Uani 1.000000 .
F00D F 0.29524(6) 0.57853(8) 0.13818(7) 0.0449(3) Uani 1.000000 .
F00E F 0.40959(6) 0.64156(8) 0.17925(5) 0.0402(2) Uani 1.000000 .
F00F F 0.37756(7) 0.48656(9) 0.22160(5) 0.0486(3) Uani 1.000000 .
F00G F 0.29882(7) 0.55556(9) 0.40784(6) 0.0430(3) Uani 1.000000 .
F00H F 0.29271(7) 0.70494(8) 0.47013(6) 0.0429(3) Uani 1.000000 .
N4 N 0.53821(6) 0.75057(8) 0.29046(5) 0.0159(2) Uani 1.000000 .
N2 N 0.52253(7) 1.07427(9) 0.25349(6) 0.0174(2) Uani 1.000000 .
F00K F 0.39249(7) 0.59960(10) 0.49916(8) 0.0520(3) Uani 1.000000 .
N5 N 0.45309(7) 0.90287(9) 0.31713(7) 0.0178(2) Uani 1.000000 .
C17 C 0.48864(7) 0.72093(11) 0.32504(7) 0.0185(2) Uani 1.000000 .
O00N O 0.40083(8) 0.22025(12) 0.38647(7) 0.0457(3) Uani 1.000000 .
C29 C 0.60613(7) 0.79770(10) 0.12740(6) 0.0155(2) Uani 1.000000 .
C18 C 0.43563(7) 0.80263(11) 0.33182(7) 0.0205(3) Uani 1.000000 .
C8 C 0.61370(7) 1.06251(11) 0.36148(7) 0.0198(3) Uani 1.000000 .
C30 C 0.55201(7) 0.72084(10) 0.11938(7) 0.0162(2) Uani 1.000000 .
C7 C 0.56474(7) 1.12897(10) 0.30828(7) 0.0201(3) Uani 1.000000 .
C34 C 0.65203(7) 0.79706(11) 0.08270(7) 0.0199(3) Uani 1.000000 .
C1 C 0.38875(7) 0.86366(10) 0.14317(7) 0.0199(3) Uani 1.000000 .
C35 C 0.61103(7) 1.02001(10) 0.13107(7) 0.0172(2) Uani 1.000000 .
C12 C 0.65312(8) 0.89068(13) 0.39461(8) 0.0253(3) Uani 1.000000 .
C31 C 0.54377(7) 0.64381(11) 0.06719(7) 0.0198(3) Uani 1.000000 .
C3 C 0.47419(8) 1.12932(11) 0.20466(7) 0.0221(3) Uani 1.000000 .
C23 C 0.70894(7) 0.90603(10) 0.24086(7) 0.0167(3) Uani 1.000000 .
C24 C 0.73558(7) 0.99781(11) 0.27878(7) 0.0208(3) Uani 1.000000 .
C36 C 0.54363(8) 1.04922(12) 0.08864(7) 0.0227(3) Uani 1.000000 .
C16 C 0.49070(8) 0.62186(12) 0.35694(8) 0.0257(3) Uani 1.000000 .
C9 C 0.66208(9) 1.10407(13) 0.42070(9) 0.0288(3) Uani 1.000000 .
C13 C 0.58956(7) 0.67903(11) 0.28636(7) 0.0198(3) Uani 1.000000 .
C25 C 0.80619(8) 1.00149(13) 0.32113(8) 0.0272(3) Uani 1.000000 .
C2 C 0.31588(8) 0.84122(14) 0.10039(8) 0.0325(3) Uani 1.000000 .
C4 C 0.46662(9) 1.23857(12) 0.20637(8) 0.0278(3) Uani 1.000000 .
C33 C 0.64355(8) 0.72070(12) 0.03060(7) 0.0238(3) Uani 1.000000 .
C10 C 0.70658(9) 1.03631(14) 0.46742(8) 0.0329(3) Uani 1.000000 .
C40 C 0.67255(8) 1.07300(12) 0.12340(8) 0.0254(3) Uani 1.000000 .
C28 C 0.75397(7) 0.81774(12) 0.24623(7) 0.0225(3) Uani 1.000000 .
C19 C 0.37379(9) 0.78132(13) 0.35332(9) 0.0309(3) Uani 1.000000 .
C32 C 0.58919(8) 0.64435(11) 0.02289(7) 0.0230(3) Uani 1.000000 .
C14 C 0.59487(9) 0.57965(11) 0.31700(8) 0.0248(3) Uani 1.000000 .
C20 C 0.32924(9) 0.86445(15) 0.36229(9) 0.0350(4) Uani 1.000000 .
C22 C 0.41056(8) 0.98349(12) 0.32724(8) 0.0266(3) Uani 1.000000 .
C6 C 0.55963(9) 1.23880(12) 0.31336(9) 0.0297(3) Uani 1.000000 .
C37 C 0.53728(9) 1.13361(13) 0.04196(8) 0.0292(3) Uani 1.000000 .
C15 C 0.54519(9) 0.55045(11) 0.35346(8) 0.0277(3) Uani 1.000000 .
C21 C 0.34939(9) 0.96735(14) 0.35080(9) 0.0349(4) Uani 1.000000 .
C11 C 0.70196(9) 0.92773(13) 0.45443(8) 0.0305(3) Uani 1.000000 .
C26 C 0.85087(9) 0.91312(13) 0.32565(9) 0.0317(4) Uani 1.000000 .
C38 C 0.59873(10) 1.18827(13) 0.03683(8) 0.0319(3) Uani 1.000000 .
C39 C 0.66634(10) 1.15734(13) 0.07679(8) 0.0333(3) Uani 1.000000 .
C27 C 0.82461(8) 0.82176(13) 0.28902(8) 0.0294(3) Uani 1.000000 .
C5 C 0.51080(10) 1.29385(12) 0.26162(9) 0.0318(3) Uani 1.000000 .
C01R C 0.36743(13) 0.31236(17) 0.35364(15) 0.0587(6) Uani 1.000000 .
C01S C 0.45090(15) 0.2433(3) 0.45083(14) 0.0778(9) Uani 1.000000 .
C01T C 0.31125(13) 0.2796(2) 0.28882(14) 0.0639(7) Uani 1.000000 .
C01U C 0.48338(15) 0.1397(3) 0.48288(12) 0.0881(11) Uani 1.000000 .
H33 H 0.6756(10) 0.7215(15) 0.0024(9) 0.026(4) Uiso 1.000000 .
H34 H 0.68917(7) 0.84907(11) 0.08800(7) 0.0239(3) Uiso 1.000000 R
H32 H 0.58322(8) 0.59241(11) -0.01290(7) 0.0277(3) Uiso 1.000000 R
H31 H 0.50708(7) 0.59113(11) 0.06208(7) 0.0237(3) Uiso 1.000000 R
H30 H 0.52060(7) 0.72081(10) 0.14949(7) 0.0194(3) Uiso 1.000000 R
H40 H 0.71915(8) 1.05142(12) 0.15020(8) 0.0305(4) Uiso 1.000000 R
H39 H 0.70856(10) 1.19371(13) 0.07241(8) 0.0400(4) Uiso 1.000000 R
H38 H 0.59446(10) 1.24696(13) 0.00589(8) 0.0383(4) Uiso 1.000000 R
H37 H 0.49096(9) 1.15361(13) 0.01372(8) 0.0350(4) Uiso 1.000000 R
H36 H 0.50150(8) 1.01120(12) 0.09155(7) 0.0273(3) Uiso 1.000000 R
H28 H 0.73668(7) 0.75484(12) 0.22082(7) 0.0271(3) Uiso 1.000000 R
H27 H 0.85499(8) 0.76099(13) 0.29301(8) 0.0353(4) Uiso 1.000000 R
H26 H 0.89936(9) 0.91547(13) 0.35384(9) 0.0380(5) Uiso 1.000000 R
H25 H 0.82372(8) 1.06408(13) 0.34678(8) 0.0326(4) Uiso 1.000000 R
H24 H 0.70511(7) 1.05834(11) 0.27559(7) 0.0249(3) Uiso 1.000000 R
H12 H 0.65027(8) 0.81628(13) 0.38597(8) 0.0303(3) Uiso 1.000000 R
H11 H 0.73184(9) 0.87947(13) 0.48608(8) 0.0366(4) Uiso 1.000000 R
H10 H 0.73990(9) 1.06351(14) 0.50790(8) 0.0395(4) Uiso 1.000000 R
H9 H 0.66434(9) 1.17862(13) 0.42877(9) 0.0346(4) Uiso 1.000000 R
H13 H 0.62379(7) 0.69786(11) 0.26117(7) 0.0238(3) Uiso 1.000000 R
H14 H 0.63220(9) 0.53194(11) 0.31307(8) 0.0298(4) Uiso 1.000000 R
H15 H 0.54828(9) 0.48303(11) 0.37564(8) 0.0332(4) Uiso 1.000000 R
H16 H 0.45525(8) 0.60335(12) 0.38080(8) 0.0308(3) Uiso 1.000000 R
H3 H 0.44363(8) 1.09118(11) 0.16704(7) 0.0265(3) Uiso 1.000000 R
H4 H 0.43208(9) 1.27473(12) 0.17063(8) 0.0334(4) Uiso 1.000000 R
H5 H 0.50752(10) 1.36909(12) 0.26392(9) 0.0382(4) Uiso 1.000000 R
H6 H 0.58946(9) 1.27565(12) 0.35206(9) 0.0356(4) Uiso 1.000000 R
H22 H 0.42308(8) 1.05406(12) 0.31783(8) 0.0319(4) Uiso 1.000000 R
H21 H 0.32144(9) 1.02611(14) 0.35904(9) 0.0419(4) Uiso 1.000000 R
H20 H 0.28592(9) 0.85110(15) 0.37598(9) 0.0420(4) Uiso 1.000000 R
H19 H 0.36183(9) 0.71014(13) 0.36193(9) 0.0370(4) Uiso 1.000000 R
H2a H 0.3097(3) 0.8726(9) 0.0540(2) 0.0487(5) Uiso 1.000000 GR
H2b H 0.3088(3) 0.76409(14) 0.0959(6) 0.0487(5) Uiso 1.000000 GR
H2c H 0.28014(8) 0.8718(9) 0.1224(4) 0.0487(5) Uiso 1.000000 GR
H01a H 0.34427(13) 0.35180(17) 0.38528(15) 0.0704(7) Uiso 1.000000 R
H01b H 0.40391(13) 0.35928(17) 0.34136(15) 0.0704(7) Uiso 1.000000 R
H01e H 0.3345(2) 0.2390(13) 0.2584(5) 0.0959(10) Uiso 1.000000 GR
H01f H 0.2745(6) 0.2354(13) 0.30164(16) 0.0959(10) Uiso 1.000000 GR
H01g H 0.2882(7) 0.3432(2) 0.2642(5) 0.0959(10) Uiso 1.000000 GR
H01h H 0.5024(13) 0.1001(10) 0.4490(5) 0.1322(16) Uiso 1.000000 GR
H01i H 0.5229(9) 0.1545(3) 0.5244(8) 0.1322(16) Uiso 1.000000 GR
H01j H 0.4459(4) 0.0973(9) 0.4961(12) 0.1322(16) Uiso 1.000000 GR
H01c H 0.48954(15) 0.2908(3) 0.44331(14) 0.0933(11) Uiso 1.000000 R
H01d H 0.42599(15) 0.2796(3) 0.48235(14) 0.0933(11) Uiso 1.000000 R


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
Ru01 P1 2.3377(4) . ?
Ru01 N1 2.0399(11) . ?
Ru01 N3 2.0502(11) . ?
Ru01 N4 2.1000(11) . ?
Ru01 N2 2.0622(12) . ?
Ru01 N5 2.1145(12) . ?
P1 C29 1.8369(13) . ?
P1 C35 1.8374(13) . ?
P1 C23 1.8301(14) . ?
P2 F005 1.6080(10) . ?
P2 F007 1.6071(9) . ?
P2 F009 1.6023(10) . ?
P2 F00D 1.5955(11) . ?
P2 F00E 1.5931(10) . ?
P2 F00F 1.5819(10) . ?
P3 F006 1.5993(11) . ?
P3 F008 1.5974(11) . ?
P3 F00A 1.6171(11) . ?
P3 F00G 1.5973(11) . ?
P3 F00H 1.6055(11) . ?
P3 F00K 1.5958(13) . ?
N1 C1 1.1385(18) . ?
N3 C8 1.3632(18) . ?
N3 C12 1.3496(18) . ?
N4 C17 1.3575(17) . ?
N4 C13 1.3483(17) . ?
N2 C7 1.3607(18) . ?
N2 C3 1.3442(18) . ?
N5 C18 1.3546(17) . ?
N5 C22 1.3458(18) . ?
C17 C18 1.4723(18) . ?
C17 C16 1.3934(19) . ?
O00N C01R 1.399(3) . ?
O00N C01S 1.413(3) . ?
C29 C30 1.3933(18) . ?
C29 C34 1.3995(17) . ?
C18 C19 1.381(2) . ?
C8 C7 1.4750(19) . ?
C8 C9 1.3949(19) . ?
C30 C31 1.3971(17) . ?
C30 H30 0.9500 . ?
C7 C6 1.3899(19) . ?
C34 C33 1.3897(19) . ?
C34 H34 0.9500 . ?
C1 C2 1.4573(19) . ?
C35 C36 1.3921(19) . ?
C35 C40 1.392(2) . ?
C12 C11 1.387(2) . ?
C12 H12 0.9500 . ?
C31 C32 1.386(2) . ?
C31 H31 0.9500 . ?
C3 C4 1.3826(19) . ?
C3 H3 0.9500 . ?
C23 C24 1.3996(18) . ?
C23 C28 1.3910(19) . ?
C24 C25 1.3922(19) . ?
C24 H24 0.9500 . ?
C36 C37 1.393(2) . ?
C36 H36 0.9500 . ?
C16 C15 1.389(2) . ?
C16 H16 0.9500 . ?
C9 C10 1.378(2) . ?
C9 H9 0.9500 . ?
C13 C14 1.3819(19) . ?
C13 H13 0.9500 . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C4 C5 1.385(2) . ?
C4 H4 0.9500 . ?
C33 C32 1.392(2) . ?
C33 H33 0.932(18) . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C40 C39 1.392(2) . ?
C40 H40 0.9500 . ?
C28 C27 1.3962(19) . ?
C28 H28 0.9500 . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C32 H32 0.9500 . ?
C14 C15 1.383(2) . ?
C14 H14 0.9500 . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C22 C21 1.381(2) . ?
C22 H22 0.9500 . ?
C6 C5 1.381(2) . ?
C6 H6 0.9500 . ?
C37 C38 1.386(2) . ?
C37 H37 0.9500 . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C11 H11 0.9500 . ?
C26 C27 1.382(2) . ?
C26 H26 0.9500 . ?
C38 C39 1.384(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C27 H27 0.9500 . ?
C5 H5 0.9500 . ?
C01R C01T 1.503(4) . ?
C01R H01a 0.9900 . ?
C01R H01b 0.9900 . ?
C01S C01U 1.510(5) . ?
C01S H01c 0.9900 . ?
C01S H01d 0.9900 . ?
C01T H01e 0.9800 . ?
C01T H01f 0.9800 . ?
C01T H01g 0.9800 . ?
C01U H01h 0.9800 . ?
C01U H01i 0.9800 . ?
C01U H01j 0.9800 . ?

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 Ru01 P1 93.46(3) . . ?
N3 Ru01 P1 94.05(3) . . ?
N3 Ru01 N1 170.82(4) . . ?
N4 Ru01 P1 98.91(3) . . ?
N4 Ru01 N1 91.28(4) . . ?
N4 Ru01 N3 92.76(4) . . ?
N2 Ru01 P1 92.74(3) . . ?
N2 Ru01 N1 95.11(5) . . ?
N2 Ru01 N3 79.27(5) . . ?
N2 Ru01 N4 166.35(4) . . ?
N5 Ru01 P1 174.45(3) . . ?
N5 Ru01 N1 82.06(5) . . ?
N5 Ru01 N3 90.72(5) . . ?
N5 Ru01 N4 77.99(4) . . ?
N5 Ru01 N2 90.94(4) . . ?
C29 P1 Ru01 118.07(4) . . ?
C35 P1 Ru01 116.63(4) . . ?
C35 P1 C29 99.15(6) . . ?
C23 P1 Ru01 113.10(5) . . ?
C23 P1 C29 105.24(6) . . ?
C23 P1 C35 102.56(6) . . ?
F007 P2 F005 89.95(6) . . ?
F009 P2 F005 89.20(6) . . ?
F009 P2 F007 89.33(6) . . ?
F00D P2 F005 88.63(7) . . ?
F00D P2 F007 89.79(6) . . ?
F00D P2 F009 177.66(7) . . ?
F00E P2 F005 89.15(6) . . ?
F00E P2 F007 179.02(6) . . ?
F00E P2 F009 90.26(6) . . ?
F00E P2 F00D 90.58(6) . . ?
F00F P2 F005 179.49(7) . . ?
F00F P2 F007 89.70(6) . . ?
F00F P2 F009 90.43(7) . . ?
F00F P2 F00D 91.74(7) . . ?
F00F P2 F00E 91.20(6) . . ?
F008 P3 F006 89.97(6) . . ?
F00A P3 F006 89.76(6) . . ?
F00A P3 F008 89.98(6) . . ?
F00G P3 F006 90.75(6) . . ?
F00G P3 F008 90.56(6) . . ?
F00G P3 F00A 179.25(7) . . ?
F00H P3 F006 178.89(6) . . ?
F00H P3 F008 89.43(6) . . ?
F00H P3 F00A 89.31(6) . . ?
F00H P3 F00G 90.18(6) . . ?
F00K P3 F006 90.35(6) . . ?
F00K P3 F008 179.21(7) . . ?
F00K P3 F00A 89.30(7) . . ?
F00K P3 F00G 90.15(7) . . ?
F00K P3 F00H 90.24(7) . . ?
C1 N1 Ru01 166.39(11) . . ?
C8 N3 Ru01 115.44(9) . . ?
C12 N3 Ru01 126.43(10) . . ?
C12 N3 C8 118.06(12) . . ?
C17 N4 Ru01 114.64(9) . . ?
C13 N4 Ru01 127.51(9) . . ?
C13 N4 C17 117.40(11) . . ?
C7 N2 Ru01 115.22(9) . . ?
C3 N2 Ru01 126.39(10) . . ?
C3 N2 C7 118.03(12) . . ?
C18 N5 Ru01 114.24(9) . . ?
C22 N5 Ru01 125.90(10) . . ?
C22 N5 C18 118.50(12) . . ?
C18 C17 N4 116.12(12) . . ?
C16 C17 N4 122.28(12) . . ?
C16 C17 C18 121.43(12) . . ?
C01S O00N C01R 111.8(2) . . ?
C30 C29 P1 121.59(10) . . ?
C34 C29 P1 118.80(10) . . ?
C34 C29 C30 119.40(12) . . ?
C17 C18 N5 114.60(12) . . ?
C19 C18 N5 121.64(13) . . ?
C19 C18 C17 123.74(13) . . ?
C7 C8 N3 115.02(11) . . ?
C9 C8 N3 121.63(13) . . ?
C9 C8 C7 123.34(14) . . ?
C31 C30 C29 120.22(12) . . ?
H30 C30 C29 119.89(7) . . ?
H30 C30 C31 119.89(8) . . ?
C8 C7 N2 114.85(12) . . ?
C6 C7 N2 121.48(13) . . ?
C6 C7 C8 123.65(13) . . ?
C33 C34 C29 120.31(12) . . ?
H34 C34 C29 119.85(8) . . ?
H34 C34 C33 119.85(8) . . ?
C2 C1 N1 177.62(15) . . ?
C36 C35 P1 117.52(10) . . ?
C40 C35 P1 123.61(10) . . ?
C40 C35 C36 118.75(13) . . ?
C11 C12 N3 122.67(15) . . ?
H12 C12 N3 118.67(8) . . ?
H12 C12 C11 118.67(9) . . ?
C32 C31 C30 119.90(12) . . ?
H31 C31 C30 120.05(8) . . ?
H31 C31 C32 120.05(8) . . ?
C4 C3 N2 123.40(14) . . ?
H3 C3 N2 118.30(8) . . ?
H3 C3 C4 118.30(9) . . ?
C24 C23 P1 117.38(10) . . ?
C28 C23 P1 123.47(10) . . ?
C28 C23 C24 119.06(13) . . ?
C25 C24 C23 120.81(14) . . ?
H24 C24 C23 119.60(8) . . ?
H24 C24 C25 119.60(9) . . ?
C37 C36 C35 120.73(14) . . ?
H36 C36 C35 119.64(8) . . ?
H36 C36 C37 119.64(9) . . ?
C15 C16 C17 119.25(13) . . ?
H16 C16 C17 120.38(8) . . ?
H16 C16 C15 120.38(9) . . ?
C10 C9 C8 119.59(15) . . ?
H9 C9 C8 120.21(9) . . ?
H9 C9 C10 120.21(9) . . ?
C14 C13 N4 123.25(13) . . ?
H13 C13 N4 118.38(7) . . ?
H13 C13 C14 118.38(9) . . ?
C26 C25 C24 119.63(14) . . ?
H25 C25 C24 120.18(9) . . ?
H25 C25 C26 120.18(9) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C5 C4 C3 118.16(14) . . ?
H4 C4 C3 120.92(9) . . ?
H4 C4 C5 120.92(9) . . ?
C32 C33 C34 119.87(13) . . ?
H33 C33 C34 118.2(11) . . ?
H33 C33 C32 121.9(11) . . ?
C11 C10 C9 118.98(14) . . ?
H10 C10 C9 120.51(9) . . ?
H10 C10 C11 120.51(9) . . ?
C39 C40 C35 120.54(14) . . ?
H40 C40 C35 119.73(8) . . ?
H40 C40 C39 119.73(10) . . ?
C27 C28 C23 119.86(14) . . ?
H28 C28 C23 120.07(8) . . ?
H28 C28 C27 120.07(9) . . ?
C20 C19 C18 119.64(15) . . ?
H19 C19 C18 120.18(9) . . ?
H19 C19 C20 120.18(10) . . ?
C33 C32 C31 120.29(13) . . ?
H32 C32 C31 119.85(8) . . ?
H32 C32 C33 119.85(8) . . ?
C15 C14 C13 119.24(14) . . ?
H14 C14 C13 120.38(9) . . ?
H14 C14 C15 120.38(8) . . ?
C21 C20 C19 118.48(15) . . ?
H20 C20 C19 120.76(10) . . ?
H20 C20 C21 120.76(10) . . ?
C21 C22 N5 122.37(14) . . ?
H22 C22 N5 118.81(8) . . ?
H22 C22 C21 118.81(10) . . ?
C5 C6 C7 119.37(15) . . ?
H6 C6 C7 120.31(9) . . ?
H6 C6 C5 120.31(9) . . ?
C38 C37 C36 119.81(14) . . ?
H37 C37 C36 120.09(9) . . ?
H37 C37 C38 120.09(9) . . ?
C14 C15 C16 118.55(13) . . ?
H15 C15 C16 120.72(9) . . ?
H15 C15 C14 120.72(8) . . ?
C22 C21 C20 119.22(15) . . ?
H21 C21 C20 120.39(10) . . ?
H21 C21 C22 120.39(10) . . ?
C10 C11 C12 119.07(15) . . ?
H11 C11 C12 120.47(9) . . ?
H11 C11 C10 120.47(9) . . ?
C27 C26 C25 119.85(14) . . ?
H26 C26 C25 120.07(9) . . ?
H26 C26 C27 120.07(9) . . ?
C39 C38 C37 119.98(14) . . ?
H38 C38 C37 120.01(9) . . ?
H38 C38 C39 120.01(9) . . ?
C38 C39 C40 120.09(15) . . ?
H39 C39 C40 119.96(10) . . ?
H39 C39 C38 119.96(9) . . ?
C26 C27 C28 120.77(15) . . ?
H27 C27 C28 119.61(9) . . ?
H27 C27 C26 119.61(9) . . ?
C6 C5 C4 119.53(14) . . ?
H5 C5 C4 120.24(9) . . ?
H5 C5 C6 120.24(9) . . ?
C01T C01R O00N 108.07(19) . . ?
H01a C01R O00N 110.09(12) . . ?
H01a C01R C01T 110.09(13) . . ?
H01b C01R O00N 110.09(11) . . ?
H01b C01R C01T 110.09(13) . . ?
H01b C01R H01a 108.4 . . ?
C01U C01S O00N 108.2(2) . . ?
H01c C01S O00N 110.07(15) . . ?
H01c C01S C01U 110.07(17) . . ?
H01d C01S O00N 110.07(13) . . ?
H01d C01S C01U 110.07(15) . . ?
H01d C01S H01c 108.4 . . ?
H01e C01T C01R 109.5 . . ?
H01f C01T C01R 109.5 . . ?
H01f C01T H01e 109.5 . . ?
H01g C01T C01R 109.5 . . ?
H01g C01T H01e 109.5 . . ?
H01g C01T H01f 109.5 . . ?
H01h C01U C01S 109.5 . . ?
H01i C01U C01S 109.5 . . ?
H01i C01U H01h 109.5 . . ?
H01j C01U C01S 109.5 . . ?
H01j C01U H01h 109.5 . . ?
H01j C01U H01i 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
