#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:14:17 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224698 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/88/7058808.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7058808
loop_
_publ_author_name
'Pal, Amlan K.'
'Adusumalli, Venkata Nanda Kishor Babu'
_publ_section_title
;
 Panchromatic Ru(ii)-polypyridyl complexes as NIR emitters
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14669
_journal_paper_doi               10.1039/C9NJ03644J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C41 H42 N10 O2 Ru, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C44 H48 F12 N10 O3 P2 Ru'
_chemical_formula_weight         1155.93
_chemical_melting_point          ?
_chemical_name_common            '[Ru(dgpy)(CO2HPh-tpy)] [(PF6)2]'
_chemical_name_systematic
'[{2,6-bis(3,4,7,8-tetrahydro-2H-pyrimido[1,2-a]pyrimidin-1(6H)-yl)pyridine}{4-([2,2':6',2''-terpyridin]-4'-yl)benzoic acid}]ruthenium(II) hexafluorophosphate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-17 deposited with the CCDC.    2019-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                97.2010(14)
_cell_angle_beta                 94.2490(15)
_cell_angle_gamma                106.8770(14)
_cell_formula_units_Z            2
_cell_length_a                   8.4554(2)
_cell_length_b                   13.7942(4)
_cell_length_c                   20.8461(5)
_cell_measurement_reflns_used    9435
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.58
_cell_measurement_theta_min      2.15
_cell_volume                     2292.64(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9721
_diffrn_measured_fraction_theta_max 0.9721
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47548
_diffrn_reflns_theta_full        70.8587
_diffrn_reflns_theta_max         70.86
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.350
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.6743
_exptl_crystal_description       plate
_exptl_crystal_F_000             1181.6639
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Vapour diffusion of diethyl ether into a concentrated acetone+acetonitrile solution of the title compound'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.6677
_refine_diff_density_min         -1.0277
_refine_diff_density_rms         0.0954
_refine_ls_d_res_high            0.8160
_refine_ls_d_res_low             20.5412
_refine_ls_goodness_of_fit_ref   1.0486
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    80
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0486
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0617P)²+5.7179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                8426
_reflns_number_total             8587
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9nj03644j2.cif
_cod_data_source_block           Amn116
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'Not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058808.cif.
;
_cod_database_code               7058808
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C29(H29a,H29b), C30(H30a,H30b), C31(H31a,H31b), C32(H32a,
 H32b), C33(H33a,H33b), C35(H35a,H35b), C36(H36a,H36b), C37(H37a,H37b),
 C38(H38a,H38b), C39(H39a,H39b), C40(H40a,H40b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C42(H42a,H42b,H42c), C44(H44a,H44b,H44c)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.58307(3) 0.751779(16) 0.784802(10) 0.01810(8) Uani 1.000000 1 . . .
P1 P 0.27220(11) 0.65626(7) 0.14122(4) 0.02834(19) Uani 1.000000 1 . . .
P2 P 0.0 1.0 0.5 0.0356(3) Uani 1.000000 2 S T P
P3 P 1.0 1.0 1.0 0.0240(2) Uani 1.000000 2 S T P
F1 F 0.2393(3) 0.60201(18) 0.06669(11) 0.0448(5) Uani 1.000000 1 . . .
F2 F 0.2550(3) 0.75911(16) 0.11755(10) 0.0377(5) Uani 1.000000 1 . . .
F3 F 0.0763(3) 0.6188(2) 0.14587(16) 0.0589(7) Uani 1.000000 1 . . .
F4 F 0.3035(4) 0.7106(2) 0.21528(11) 0.0583(7) Uani 1.000000 1 . . .
F5 F 0.2899(3) 0.55345(17) 0.16386(12) 0.0434(5) Uani 1.000000 1 . . .
F6 F 0.4668(3) 0.69396(19) 0.13522(12) 0.0444(5) Uani 1.000000 1 . . .
F7 F -0.0448(3) 0.93176(19) 0.42932(11) 0.0455(6) Uani 1.000000 1 . . .
F8 F 0.0452(3) 0.90867(19) 0.52965(11) 0.0456(6) Uani 1.000000 1 . . .
F9 F 0.1900(3) 1.04564(19) 0.48576(11) 0.0424(5) Uani 1.000000 1 . . .
F10 F 0.9883(4) 0.8910(3) 0.9676(3) 0.135(2) Uani 1.000000 1 . . .
F11 F 1.0796(5) 1.0360(4) 0.9386(2) 0.1165(18) Uani 1.000000 1 . . .
F12 F 0.8187(3) 0.9876(3) 0.96625(13) 0.0620(8) Uani 1.000000 1 . . .
O1 O 1.0617(4) 0.6600(2) 0.31132(13) 0.0432(7) Uani 1.000000 1 . . .
H1 H 1.113(6) 0.6466(14) 0.2801(17) 0.0648(10) Uiso 1.000000 1 GR . .
O2 O 1.0436(4) 0.4989(2) 0.32560(14) 0.0476(7) Uani 1.000000 1 . . .
O3 O 0.3850(5) 0.6738(3) 0.42330(19) 0.0645(9) Uani 1.000000 1 . . .
N1 N 0.7237(3) 0.8925(2) 0.76547(13) 0.0216(5) Uani 1.000000 1 . . .
N2 N 0.6417(3) 0.7107(2) 0.69967(12) 0.0209(5) Uani 1.000000 1 . . .
N3 N 0.4663(3) 0.5938(2) 0.77143(12) 0.0219(5) Uani 1.000000 1 . . .
N4 N 0.5119(3) 0.79901(19) 0.87333(12) 0.0196(5) Uani 1.000000 1 . . .
N5 N 0.6227(3) 0.6835(2) 0.92208(12) 0.0212(5) Uani 1.000000 1 . . .
N6 N 0.8874(3) 0.6631(2) 0.92265(13) 0.0239(5) Uani 1.000000 1 . . .
N7 N 0.7845(3) 0.7341(2) 0.83850(13) 0.0208(5) Uani 1.000000 1 . . .
N8 N 0.4144(3) 0.9210(2) 0.82290(13) 0.0247(6) Uani 1.000000 1 . . .
N9 N 0.2592(4) 0.9129(3) 0.72372(15) 0.0386(7) Uani 1.000000 1 . . .
N10 N 0.3747(3) 0.7815(2) 0.74148(13) 0.0229(5) Uani 1.000000 1 . . .
C1 C 0.7488(4) 0.8891(3) 0.70091(15) 0.0246(6) Uani 1.000000 1 . . .
C2 C 0.8107(4) 0.9788(3) 0.67464(17) 0.0300(7) Uani 1.000000 1 . . .
H2 H 0.8212(4) 0.9756(3) 0.62943(17) 0.0360(9) Uiso 1.000000 1 R . .
C3 C 0.8568(5) 1.0726(3) 0.71495(19) 0.0330(8) Uani 1.000000 1 . . .
H3 H 0.8950(5) 1.1345(3) 0.69747(19) 0.0396(9) Uiso 1.000000 1 R . .
C4 C 0.8465(4) 1.0748(3) 0.78126(18) 0.0298(7) Uani 1.000000 1 . . .
H4 H 0.8854(4) 1.1379(3) 0.81020(18) 0.0358(9) Uiso 1.000000 1 R . .
C5 C 0.7787(4) 0.9839(2) 0.80463(16) 0.0251(6) Uani 1.000000 1 . . .
H5 H 0.7707(4) 0.9859(2) 0.84997(16) 0.0301(8) Uiso 1.000000 1 R . .
C6 C 0.7110(4) 0.7851(2) 0.66412(15) 0.0236(6) Uani 1.000000 1 . . .
C7 C 0.7459(4) 0.7589(3) 0.60190(16) 0.0260(7) Uani 1.000000 1 . . .
H7 H 0.7933(4) 0.8112(3) 0.57722(16) 0.0312(8) Uiso 1.000000 1 R . .
C8 C 0.7119(4) 0.6558(3) 0.57476(16) 0.0264(7) Uani 1.000000 1 . . .
C9 C 0.6357(4) 0.5806(3) 0.61188(16) 0.0261(7) Uani 1.000000 1 . . .
H9 H 0.6085(4) 0.5100(3) 0.59449(16) 0.0313(8) Uiso 1.000000 1 R . .
C10 C 0.6005(4) 0.6099(2) 0.67406(15) 0.0232(6) Uani 1.000000 1 . . .
C11 C 0.5070(4) 0.5433(2) 0.71697(15) 0.0238(6) Uani 1.000000 1 . . .
C12 C 0.4535(4) 0.4370(3) 0.70275(17) 0.0294(7) Uani 1.000000 1 . . .
H12 H 0.4870(4) 0.4032(3) 0.66604(17) 0.0353(8) Uiso 1.000000 1 R . .
C13 C 0.3512(5) 0.3808(3) 0.74239(17) 0.0322(7) Uani 1.000000 1 . . .
H13 H 0.3152(5) 0.3080(3) 0.73360(17) 0.0387(9) Uiso 1.000000 1 R . .
C14 C 0.3017(4) 0.4317(3) 0.79516(17) 0.0301(7) Uani 1.000000 1 . . .
H14 H 0.2268(4) 0.3947(3) 0.82166(17) 0.0361(9) Uiso 1.000000 1 R . .
C15 C 0.3635(4) 0.5373(3) 0.80843(15) 0.0246(6) Uani 1.000000 1 . . .
H15 H 0.3319(4) 0.5717(3) 0.84540(15) 0.0295(8) Uiso 1.000000 1 R . .
C16 C 0.7675(4) 0.6296(3) 0.51031(16) 0.0288(7) Uani 1.000000 1 . . .
C17 C 0.8020(5) 0.7015(3) 0.46778(17) 0.0330(8) Uani 1.000000 1 . . .
H17 H 0.7718(5) 0.7626(3) 0.47656(17) 0.0396(9) Uiso 1.000000 1 R . .
C18 C 0.8798(5) 0.6853(3) 0.41281(17) 0.0352(8) Uani 1.000000 1 . . .
H18 H 0.9056(5) 0.7362(3) 0.38521(17) 0.0423(9) Uiso 1.000000 1 R . .
C19 C 0.9197(5) 0.5956(3) 0.39810(16) 0.0330(8) Uani 1.000000 1 . . .
C20 C 0.8722(5) 0.5196(3) 0.43678(18) 0.0355(8) Uani 1.000000 1 . . .
H20 H 0.8914(5) 0.4555(3) 0.42499(18) 0.0426(10) Uiso 1.000000 1 R . .
C21 C 0.7966(5) 0.5359(3) 0.49276(18) 0.0341(8) Uani 1.000000 1 . . .
H21 H 0.7651(5) 0.4833(3) 0.51886(18) 0.0410(9) Uiso 1.000000 1 R . .
C22 C 1.0135(5) 0.5777(3) 0.34161(18) 0.0370(8) Uani 1.000000 1 . . .
C23 C 0.4294(4) 0.8708(2) 0.87740(15) 0.0225(6) Uani 1.000000 1 . . .
C24 C 0.3637(4) 0.8976(3) 0.93332(16) 0.0262(7) Uani 1.000000 1 . . .
H24 H 0.3028(4) 0.9457(3) 0.93452(16) 0.0314(8) Uiso 1.000000 1 R . .
C25 C 0.3883(4) 0.8528(3) 0.98752(16) 0.0273(7) Uani 1.000000 1 . . .
H25 H 0.3426(4) 0.8695(3) 1.02618(16) 0.0328(8) Uiso 1.000000 1 R . .
C26 C 0.4786(4) 0.7844(3) 0.98556(15) 0.0253(6) Uani 1.000000 1 . . .
H26 H 0.4998(4) 0.7556(3) 1.02314(15) 0.0303(8) Uiso 1.000000 1 R . .
C27 C 0.5386(4) 0.7580(2) 0.92734(15) 0.0213(6) Uani 1.000000 1 . . .
C28 C 0.5992(4) 0.6115(2) 0.96961(16) 0.0262(7) Uani 1.000000 1 . . .
H28a H 0.4940(4) 0.6073(2) 0.98866(16) 0.0314(8) Uiso 1.000000 1 R . .
H28b H 0.5926(4) 0.5422(2) 0.94773(16) 0.0314(8) Uiso 1.000000 1 R . .
C29 C 0.7448(5) 0.6491(3) 1.02278(16) 0.0320(7) Uani 1.000000 1 . . .
H29a H 0.7534(5) 0.7190(3) 1.04406(16) 0.0384(9) Uiso 1.000000 1 R . .
H29b H 0.7290(5) 0.6031(3) 1.05619(16) 0.0384(9) Uiso 1.000000 1 R . .
C30 C 0.9015(5) 0.6497(3) 0.99163(16) 0.0311(7) Uani 1.000000 1 . . .
H30a H 0.9254(5) 0.5843(3) 0.99502(16) 0.0374(9) Uiso 1.000000 1 R . .
H30b H 0.9962(5) 0.7060(3) 1.01588(16) 0.0374(9) Uiso 1.000000 1 R . .
C31 C 1.0273(4) 0.6471(3) 0.88945(17) 0.0278(7) Uani 1.000000 1 . . .
H31a H 1.1328(4) 0.6953(3) 0.91249(17) 0.0334(8) Uiso 1.000000 1 R . .
H31b H 1.0312(4) 0.5765(3) 0.89124(17) 0.0334(8) Uiso 1.000000 1 R . .
C32 C 1.0119(4) 0.6635(3) 0.81916(17) 0.0285(7) Uani 1.000000 1 . . .
H32a H 1.1214(4) 0.6756(3) 0.80233(17) 0.0342(8) Uiso 1.000000 1 R . .
H32b H 0.9324(4) 0.6021(3) 0.79215(17) 0.0342(8) Uiso 1.000000 1 R . .
C33 C 0.9502(4) 0.7561(3) 0.81630(16) 0.0254(7) Uani 1.000000 1 . . .
H33a H 0.9445(4) 0.7712(3) 0.77114(16) 0.0305(8) Uiso 1.000000 1 R . .
H33b H 1.0282(4) 0.8169(3) 0.84450(16) 0.0305(8) Uiso 1.000000 1 R . .
C34 C 0.7704(4) 0.6962(2) 0.89307(15) 0.0201(6) Uani 1.000000 1 . . .
C35 C 0.4279(5) 1.0314(3) 0.83681(18) 0.0320(7) Uani 1.000000 1 . . .
H35a H 0.4596(5) 1.0561(3) 0.88402(18) 0.0385(9) Uiso 1.000000 1 R . .
H35b H 0.5161(5) 1.0711(3) 0.81330(18) 0.0385(9) Uiso 1.000000 1 R . .
C36 C 0.2678(8) 1.0483(5) 0.8164(3) 0.0704(15) Uani 1.000000 1 . . .
H36a H 0.1797(8) 1.0115(5) 0.8410(3) 0.0845(18) Uiso 1.000000 1 R . .
H36b H 0.2784(8) 1.1223(5) 0.8246(3) 0.0845(18) Uiso 1.000000 1 R . .
C37 C 0.2244(6) 1.0076(3) 0.7439(2) 0.0502(11) Uani 1.000000 1 . . .
H37a H 0.2873(6) 1.0602(3) 0.7194(2) 0.0602(13) Uiso 1.000000 1 R . .
H37b H 0.1044(6) 0.9973(3) 0.7321(2) 0.0602(13) Uiso 1.000000 1 R . .
C38 C 0.2051(7) 0.8670(4) 0.65585(19) 0.0505(12) Uani 1.000000 1 . . .
H38a H 0.1143(7) 0.8918(4) 0.63838(19) 0.0606(14) Uiso 1.000000 1 R . .
H38b H 0.2988(7) 0.8866(4) 0.62953(19) 0.0606(14) Uiso 1.000000 1 R . .
C39 C 0.1446(6) 0.7523(4) 0.6521(2) 0.0516(11) Uani 1.000000 1 . . .
H39a H 0.0468(6) 0.7326(4) 0.6764(2) 0.0619(14) Uiso 1.000000 1 R . .
H39b H 0.1106(6) 0.7194(4) 0.6062(2) 0.0619(14) Uiso 1.000000 1 R . .
C40 C 0.2817(4) 0.7170(3) 0.68090(16) 0.0296(7) Uani 1.000000 1 . . .
H40a H 0.3606(4) 0.7151(3) 0.64833(16) 0.0355(8) Uiso 1.000000 1 R . .
H40b H 0.2336(4) 0.6462(3) 0.68976(16) 0.0355(8) Uiso 1.000000 1 R . .
C41 C 0.3479(4) 0.8684(3) 0.76104(16) 0.0250(6) Uani 1.000000 1 . . .
C42 C 0.4757(10) 0.8326(5) 0.3849(4) 0.091(2) Uani 1.000000 1 . . .
H42a H 0.5947(18) 0.866(3) 0.3982(15) 0.136(3) Uiso 1.000000 1 GR . .
H42b H 0.460(6) 0.7911(8) 0.3418(7) 0.136(3) Uiso 1.000000 1 GR . .
H42c H 0.418(5) 0.885(3) 0.383(2) 0.136(3) Uiso 1.000000 1 GR . .
C43 C 0.4049(6) 0.7642(4) 0.4337(2) 0.0492(10) Uani 1.000000 1 . . .
C44 C 0.3728(10) 0.8133(6) 0.4948(4) 0.109(3) Uani 1.000000 1 . . .
H44a H 0.288(6) 0.847(4) 0.4864(5) 0.163(4) Uiso 1.000000 1 GR . .
H44b H 0.333(8) 0.7617(10) 0.5230(13) 0.163(4) Uiso 1.000000 1 GR . .
H44c H 0.476(2) 0.864(4) 0.5162(16) 0.163(4) Uiso 1.000000 1 GR . .
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 0.07487 3.26765 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 0.01920 0.00962 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 0.07536 0.05506 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 0.05239 0.03376 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 0.03256 0.01839 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 0.30359 0.43700 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'
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
N2 Ru1 N1 80.02(10) . .
N3 Ru1 N1 159.07(10) . .
N3 Ru1 N2 79.06(10) . .
N4 Ru1 N1 99.12(10) . .
N4 Ru1 N2 176.99(10) . .
N4 Ru1 N3 101.81(10) . .
N7 Ru1 N1 91.43(10) . .
N7 Ru1 N2 96.91(10) . .
N7 Ru1 N3 90.56(10) . .
N7 Ru1 N4 85.98(10) . .
N10 Ru1 N1 87.57(10) . .
N10 Ru1 N2 90.34(10) . .
N10 Ru1 N3 93.06(10) . .
N10 Ru1 N4 86.74(10) . .
N10 Ru1 N7 172.40(10) . .
F2 P1 F1 89.30(12) . .
F3 P1 F1 89.67(16) . .
F3 P1 F2 89.75(13) . .
F4 P1 F1 179.47(15) . .
F4 P1 F2 90.35(13) . .
F4 P1 F3 89.93(17) . .
F5 P1 F1 90.02(13) . .
F5 P1 F2 179.26(13) . .
F5 P1 F3 90.53(13) . .
F5 P1 F4 90.34(14) . .
F6 P1 F1 89.48(14) . .
F6 P1 F2 89.60(12) . .
F6 P1 F3 178.93(15) . .
F6 P1 F4 90.92(15) . .
F6 P1 F5 90.11(13) . .
F7 P2 F7 180.0 . 2_576
F8 P2 F7 89.90(13) . 2_576
F8 P2 F7 90.10(13) . .
F8 P2 F7 90.10(13) 2_576 2_576
F8 P2 F7 89.90(13) 2_576 .
F8 P2 F8 180.0 2_576 .
F9 P2 F7 90.17(12) 2_576 2_576
F9 P2 F7 89.83(12) 2_576 .
F9 P2 F7 90.17(12) . .
F9 P2 F7 89.83(12) . 2_576
F9 P2 F8 90.12(12) . .
F9 P2 F8 89.88(12) 2_576 .
F9 P2 F8 89.88(12) . 2_576
F9 P2 F8 90.12(12) 2_576 2_576
F9 P2 F9 180.0 2_576 .
F10 P3 F10 180.0 . 2_777
F11 P3 F10 94.4(3) . 2_777
F11 P3 F10 85.6(3) 2_777 2_777
F11 P3 F10 85.6(3) . .
F11 P3 F10 94.4(3) 2_777 .
F11 P3 F11 180.0 2_777 .
F12 P3 F10 90.44(18) . .
F12 P3 F10 89.56(18) 2_777 .
F12 P3 F10 89.56(18) . 2_777
F12 P3 F10 90.44(18) 2_777 2_777
F12 P3 F11 91.29(19) 2_777 2_777
F12 P3 F11 91.29(19) . .
F12 P3 F11 88.71(19) . 2_777
F12 P3 F11 88.71(19) 2_777 .
F12 P3 F12 180.0 . 2_777
C22 O1 H1 109.5 . .
C1 N1 Ru1 111.7(2) . .
C5 N1 Ru1 129.7(2) . .
C5 N1 C1 118.3(3) . .
C6 N2 Ru1 118.3(2) . .
C10 N2 Ru1 120.4(2) . .
C10 N2 C6 121.0(3) . .
C11 N3 Ru1 112.6(2) . .
C15 N3 Ru1 129.6(2) . .
C15 N3 C11 117.8(3) . .
C23 N4 Ru1 119.5(2) . .
C27 N4 Ru1 122.1(2) . .
C27 N4 C23 118.4(3) . .
C28 N5 C27 118.1(2) . .
C34 N5 C27 123.1(2) . .
C34 N5 C28 114.2(2) . .
C31 N6 C30 112.8(3) . .
C34 N6 C30 125.2(3) . .
C34 N6 C31 121.7(3) . .
C33 N7 Ru1 122.6(2) . .
C34 N7 Ru1 121.8(2) . .
C34 N7 C33 115.4(3) . .
C35 N8 C23 116.8(3) . .
C41 N8 C23 122.9(3) . .
C41 N8 C35 118.3(3) . .
C38 N9 C37 116.0(3) . .
C41 N9 C37 125.4(3) . .
C41 N9 C38 118.4(3) . .
C40 N10 Ru1 120.2(2) . .
C41 N10 Ru1 118.8(2) . .
C41 N10 C40 119.6(3) . .
C2 C1 N1 121.1(3) . .
C6 C1 N1 114.7(3) . .
C6 C1 C2 124.2(3) . .
H2 C2 C1 120.3(2) . .
C3 C2 C1 119.5(3) . .
C3 C2 H2 120.3(2) . .
H3 C3 C2 120.5(2) . .
C4 C3 C2 119.1(3) . .
C4 C3 H3 120.5(2) . .
H4 C4 C3 120.4(2) . .
C5 C4 C3 119.1(3) . .
C5 C4 H4 120.4(2) . .
C4 C5 N1 122.5(3) . .
H5 C5 N1 118.76(18) . .
H5 C5 C4 118.8(2) . .
C1 C6 N2 112.6(3) . .
C7 C6 N2 120.2(3) . .
C7 C6 C1 127.1(3) . .
H7 C7 C6 119.72(19) . .
C8 C7 C6 120.6(3) . .
C8 C7 H7 119.72(19) . .
C9 C8 C7 118.0(3) . .
C16 C8 C7 119.5(3) . .
C16 C8 C9 122.4(3) . .
H9 C9 C8 120.12(19) . .
C10 C9 C8 119.8(3) . .
C10 C9 H9 120.12(19) . .
C9 C10 N2 120.5(3) . .
C11 C10 N2 112.1(3) . .
C11 C10 C9 127.3(3) . .
C10 C11 N3 115.1(3) . .
C12 C11 N3 121.3(3) . .
C12 C11 C10 123.5(3) . .
H12 C12 C11 120.24(19) . .
C13 C12 C11 119.5(3) . .
C13 C12 H12 120.2(2) . .
H13 C13 C12 120.3(2) . .
C14 C13 C12 119.3(3) . .
C14 C13 H13 120.3(2) . .
H14 C14 C13 120.6(2) . .
C15 C14 C13 118.7(3) . .
C15 C14 H14 120.6(2) . .
C14 C15 N3 123.1(3) . .
H15 C15 N3 118.45(18) . .
H15 C15 C14 118.4(2) . .
C17 C16 C8 120.4(3) . .
C21 C16 C8 121.2(3) . .
C21 C16 C17 118.3(3) . .
H17 C17 C16 119.4(2) . .
C18 C17 C16 121.1(3) . .
C18 C17 H17 119.4(2) . .
H18 C18 C17 119.8(2) . .
C19 C18 C17 120.3(4) . .
C19 C18 H18 119.8(2) . .
C20 C19 C18 119.0(3) . .
C22 C19 C18 122.1(3) . .
C22 C19 C20 118.9(3) . .
H20 C20 C19 119.5(2) . .
C21 C20 C19 120.9(3) . .
C21 C20 H20 119.5(2) . .
C20 C21 C16 119.9(3) . .
H21 C21 C16 120.0(2) . .
H21 C21 C20 120.0(2) . .
O2 C22 O1 123.6(3) . .
C19 C22 O1 112.6(3) . .
C19 C22 O2 123.8(4) . .
N8 C23 N4 118.7(3) . .
C24 C23 N4 122.1(3) . .
C24 C23 N8 119.2(3) . .
H24 C24 C23 120.67(19) . .
C25 C24 C23 118.7(3) . .
C25 C24 H24 120.67(19) . .
H25 C25 C24 119.90(19) . .
C26 C25 C24 120.2(3) . .
C26 C25 H25 119.90(19) . .
H26 C26 C25 120.60(19) . .
C27 C26 C25 118.8(3) . .
C27 C26 H26 120.60(19) . .
N5 C27 N4 117.6(3) . .
C26 C27 N4 121.8(3) . .
C26 C27 N5 120.6(3) . .
H28a C28 N5 109.91(17) . .
H28b C28 N5 109.91(16) . .
H28b C28 H28a 108.3 . .
C29 C28 N5 108.9(3) . .
C29 C28 H28a 109.91(18) . .
C29 C28 H28b 109.91(18) . .
H29a C29 C28 110.13(18) . .
H29b C29 C28 110.13(18) . .
H29b C29 H29a 108.4 . .
C30 C29 C28 107.9(3) . .
C30 C29 H29a 110.1(2) . .
C30 C29 H29b 110.13(18) . .
C29 C30 N6 112.6(3) . .
H30a C30 N6 109.07(17) . .
H30a C30 C29 109.07(19) . .
H30b C30 N6 109.07(18) . .
H30b C30 C29 109.1(2) . .
H30b C30 H30a 107.8 . .
H31a C31 N6 109.25(18) . .
H31b C31 N6 109.25(17) . .
H31b C31 H31a 107.9 . .
C32 C31 N6 111.8(3) . .
C32 C31 H31a 109.25(18) . .
C32 C31 H31b 109.25(18) . .
H32a C32 C31 110.14(17) . .
H32b C32 C31 110.14(19) . .
H32b C32 H32a 108.5 . .
C33 C32 C31 107.8(3) . .
C33 C32 H32a 110.14(17) . .
C33 C32 H32b 110.14(19) . .
C32 C33 N7 109.0(3) . .
H33a C33 N7 109.89(17) . .
H33a C33 C32 109.89(18) . .
H33b C33 N7 109.89(17) . .
H33b C33 C32 109.89(19) . .
H33b C33 H33a 108.3 . .
N6 C34 N5 116.4(3) . .
N7 C34 N5 119.6(3) . .
N7 C34 N6 123.9(3) . .
H35a C35 N8 109.53(18) . .
H35b C35 N8 109.53(18) . .
H35b C35 H35a 108.1 . .
C36 C35 N8 110.6(3) . .
C36 C35 H35a 109.5(3) . .
C36 C35 H35b 109.5(3) . .
H36a C36 C35 110.3(3) . .
H36b C36 C35 110.3(3) . .
H36b C36 H36a 108.5 . .
C37 C36 C35 107.2(4) . .
C37 C36 H36a 110.3(3) . .
C37 C36 H36b 110.3(3) . .
C36 C37 N9 114.7(4) . .
H37a C37 N9 108.6(3) . .
H37a C37 C36 108.6(3) . .
H37b C37 N9 108.6(2) . .
H37b C37 C36 108.6(3) . .
H37b C37 H37a 107.6 . .
H38a C38 N9 110.0(2) . .
H38b C38 N9 110.0(3) . .
H38b C38 H38a 108.4 . .
C39 C38 N9 108.6(3) . .
C39 C38 H38a 110.0(2) . .
C39 C38 H38b 110.0(3) . .
H39a C39 C38 109.9(3) . .
H39b C39 C38 109.9(2) . .
H39b C39 H39a 108.3 . .
C40 C39 C38 109.0(4) . .
C40 C39 H39a 109.9(2) . .
C40 C39 H39b 109.9(2) . .
C39 C40 N10 114.5(3) . .
H40a C40 N10 108.63(17) . .
H40a C40 C39 108.6(2) . .
H40b C40 N10 108.63(18) . .
H40b C40 C39 108.6(3) . .
H40b C40 H40a 107.6 . .
N9 C41 N8 116.7(3) . .
N10 C41 N8 119.6(3) . .
N10 C41 N9 123.8(3) . .
H42b C42 H42a 109.5 . .
H42c C42 H42a 109.5 . .
H42c C42 H42b 109.5 . .
C43 C42 H42a 109.5 . .
C43 C42 H42b 109.5 . .
C43 C42 H42c 109.5 . .
C42 C43 O3 120.9(5) . .
C44 C43 O3 121.7(6) . .
C44 C43 C42 117.2(6) . .
H44a C44 C43 109.5 . .
H44b C44 C43 109.5 . .
H44b C44 H44a 109.5 . .
H44c C44 C43 109.5 . .
H44c C44 H44a 109.5 . .
H44c C44 H44b 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N1 2.066(3) .
Ru1 N2 1.939(2) .
Ru1 N3 2.087(3) .
Ru1 N4 2.070(2) .
Ru1 N7 2.059(3) .
Ru1 N10 2.089(3) .
P1 F1 1.605(2) .
P1 F2 1.601(2) .
P1 F3 1.600(2) .
P1 F4 1.597(2) .
P1 F5 1.593(2) .
P1 F6 1.595(2) .
P2 F7 1.601(2) .
P2 F7 1.601(2) 2_576
P2 F8 1.599(2) .
P2 F8 1.599(2) 2_576
P2 F9 1.611(2) 2_576
P2 F9 1.611(2) .
P3 F10 1.542(3) 2_777
P3 F10 1.542(3) .
P3 F11 1.559(3) 2_777
P3 F11 1.559(3) .
P3 F12 1.592(3) .
P3 F12 1.592(3) 2_777
O1 H1 0.8400 .
O1 C22 1.342(5) .
O2 C22 1.200(5) .
O3 C43 1.197(6) .
N1 C1 1.375(4) .
N1 C5 1.348(4) .
N2 C6 1.361(4) .
N2 C10 1.357(4) .
N3 C11 1.376(4) .
N3 C15 1.347(4) .
N4 C23 1.365(4) .
N4 C27 1.354(4) .
N5 C27 1.408(4) .
N5 C28 1.473(4) .
N5 C34 1.402(4) .
N6 C30 1.473(4) .
N6 C31 1.470(4) .
N6 C34 1.346(4) .
N7 C33 1.467(4) .
N7 C34 1.310(4) .
N8 C23 1.419(4) .
N8 C35 1.483(4) .
N8 C41 1.388(4) .
N9 C37 1.440(5) .
N9 C38 1.457(5) .
N9 C41 1.358(4) .
N10 C40 1.473(4) .
N10 C41 1.306(4) .
C1 C2 1.393(5) .
C1 C6 1.474(5) .
C2 H2 0.9500 .
C2 C3 1.385(5) .
C3 H3 0.9500 .
C3 C4 1.388(5) .
C4 H4 0.9500 .
C4 C5 1.385(5) .
C5 H5 0.9500 .
C6 C7 1.379(4) .
C7 H7 0.9500 .
C7 C8 1.401(5) .
C8 C9 1.406(5) .
C8 C16 1.492(4) .
C9 H9 0.9500 .
C9 C10 1.389(4) .
C10 C11 1.470(4) .
C11 C12 1.389(5) .
C12 H12 0.9500 .
C12 C13 1.382(5) .
C13 H13 0.9500 .
C13 C14 1.387(5) .
C14 H14 0.9500 .
C14 C15 1.380(5) .
C15 H15 0.9500 .
C16 C17 1.395(5) .
C16 C21 1.395(5) .
C17 H17 0.9500 .
C17 C18 1.389(5) .
C18 H18 0.9500 .
C18 C19 1.378(5) .
C19 C20 1.389(5) .
C19 C22 1.502(5) .
C20 H20 0.9500 .
C20 C21 1.396(5) .
C21 H21 0.9500 .
C23 C24 1.383(4) .
C24 H24 0.9500 .
C24 C25 1.384(5) .
C25 H25 0.9500 .
C25 C26 1.374(5) .
C26 H26 0.9500 .
C26 C27 1.397(4) .
C28 H28a 0.9900 .
C28 H28b 0.9900 .
C28 C29 1.515(5) .
C29 H29a 0.9900 .
C29 H29b 0.9900 .
C29 C30 1.516(5) .
C30 H30a 0.9900 .
C30 H30b 0.9900 .
C31 H31a 0.9900 .
C31 H31b 0.9900 .
C31 C32 1.512(5) .
C32 H32a 0.9900 .
C32 H32b 0.9900 .
C32 C33 1.520(4) .
C33 H33a 0.9900 .
C33 H33b 0.9900 .
C35 H35a 0.9900 .
C35 H35b 0.9900 .
C35 C36 1.480(7) .
C36 H36a 0.9900 .
C36 H36b 0.9900 .
C36 C37 1.522(7) .
C37 H37a 0.9900 .
C37 H37b 0.9900 .
C38 H38a 0.9900 .
C38 H38b 0.9900 .
C38 C39 1.505(7) .
C39 H39a 0.9900 .
C39 H39b 0.9900 .
C39 C40 1.496(5) .
C40 H40a 0.9900 .
C40 H40b 0.9900 .
C42 H42a 0.9800 .
C42 H42b 0.9800 .
C42 H42c 0.9800 .
C42 C43 1.513(8) .
C43 C44 1.448(8) .
C44 H44a 0.9800 .
C44 H44b 0.9800 .
C44 H44c 0.9800 .
