# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_Turro_SJS-1-128
_database_code_depnum_ccdc_archive 'CCDC 2108338'
loop_
_audit_author_name
_audit_author_address
'Curtis Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2019-01-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ru(phen)2(PPh3)(CH3CN)
_chemical_formula_moiety         'C44 H34 N5 P Ru, 2(F6 P), C7 H8'
_chemical_formula_sum            'C51 H42 F12 N5 P3 Ru'
_chemical_formula_weight         1146.87
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   17.6755(7)
_cell_length_b                   13.6841(5)
_cell_length_c                   21.4460(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.9850(10)
_cell_angle_gamma                90
_cell_volume                     4810.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.364
_cell_measurement_theta_min      2.851
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0590 before and 0.0526 after correction. The Ratio of minimum to maximum transmission is 0.6856. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_colour_modifier   Dark
_exptl_crystal_colour_primary    Red
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2320
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.148
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47844
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         2.851
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7229
_reflns_number_total             9818
_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       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_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         0.722
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         9818
_refine_ls_number_restraints     563
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+5.4750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0988
_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. Restrained distances
 C2S-C1S = C2SB-C1SB
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7SB) = Uanis(C7S)
Uanis(N3B) = Uanis(N3)
Uanis(N4) = Uanis(N4B)
Uanis(C3SB) = Uanis(C4S)
Uanis(C5S) = Uanis(C4SB)
4. Rigid body (RIGU) restrains
 P1, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C31B, C32B,
 C33B, C34B, C35B, C36B, C37B, C38B, C39B, C40B, C41B, C42B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Ru1, N3, N4, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, N3B,
 N4B, C13B, C14B, C15B, C16B, C17B, C18B, C19B, C20B, C21B, C22B, C23B, C24B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C4SB, C5SB, C6SB, C6S, C5S, C3SB, C4S, C2SB, C7SB, C7S, C3S, C2S, C1SB, C1S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{N3, N4, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24} sigma for
1-2: 0.02, 1-3: 0.04
as
{N3B, N4B, C13B, C14B, C15B, C16B, C17B, C18B, C19B, C20B, C21B, C22B, C23B,
C24B}
6. Others
 Sof(C1SB)=Sof(H1SD)=Sof(H1SE)=Sof(H1SF)=Sof(C2SB)=Sof(C7SB)=Sof(H7SB)=
 Sof(C6SB)=Sof(H6SB)=Sof(C5SB)=Sof(H5SB)=Sof(C4SB)=Sof(H4SB)=Sof(C3SB)=
 Sof(H3SB)=1-FVAR(1)
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2S)=Sof(C7S)=Sof(H7S)=Sof(C6S)=
 Sof(H6S)=Sof(C5S)=Sof(H5S)=Sof(C4S)=Sof(H4S)=Sof(C3S)=Sof(H3S)=FVAR(1)
 Sof(N3B)=Sof(N4B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=
 Sof(C16B)=Sof(C17B)=Sof(C18B)=Sof(C19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=
 Sof(H21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=1-FVAR(2)
 Sof(N3)=Sof(N4)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(C17)=Sof(C18)=Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=FVAR(2)
 Sof(C37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=Sof(H39B)=Sof(C40B)=Sof(H40B)=
 Sof(C41B)=Sof(H41B)=Sof(C42B)=Sof(H42B)=1-FVAR(3)
 Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=
 Sof(H41)=Sof(C42)=Sof(H42)=FVAR(3)
 Sof(C31B)=Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34B)=
 Sof(C35B)=Sof(H35B)=Sof(C36B)=Sof(H36B)=1-FVAR(4)
 Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=FVAR(4)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C13(H13), C14(H14), C15(H15),
  C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C13B(H13B), C14B(H14B), C15B(H15B), C20B(H20B), C21B(H21B), C22B(H22B),
 C23B(H23B), C24B(H24B), C32B(H32B), C33B(H33B), C34B(H34B), C35B(H35B),
 C36B(H36B), C38B(H38B), C39B(H39B), C40B(H40B), C41B(H41B), C42B(H42B),
 C7S(H7S), C6S(H6S), C5S(H5S), C4S(H4S), C3S(H3S), C7SB(H7SB), C6SB(H6SB),
 C5SB(H5SB), C4SB(H4SB), C3SB(H3SB)
7.b Fitted hexagon refined as free rotating group:
 C2S(C7S,C6S,C5S,C4S,C3S), C2SB(C7SB,C6SB,C5SB,C4SB,C3SB)
7.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C1S(H1SA,H1SB,H1SC), C1SB(H1SD,H1SE,H1SF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Ru1 Ru 0.50520(2) 0.38496(2) 0.73579(2) 0.02627(8) Uani 1 1 d . U . . .
P1 P 0.60319(5) 0.38678(6) 0.68647(4) 0.02815(18) Uani 1 1 d . U . . .
N1 N 0.47973(15) 0.53225(19) 0.71948(13) 0.0323(6) Uani 1 1 d . . . . .
N2 N 0.58449(17) 0.44025(19) 0.82564(12) 0.0346(6) Uani 1 1 d . . . . .
N5 N 0.41422(15) 0.34192(19) 0.64965(13) 0.0308(6) Uani 1 1 d . . . . .
C1 C 0.4235(2) 0.5776(3) 0.66757(17) 0.0396(8) Uani 1 1 d . . . . .
H1 H 0.390104 0.539450 0.630485 0.048 Uiso 1 1 calc R . . . .
C2 C 0.4117(2) 0.6785(3) 0.66537(19) 0.0477(10) Uani 1 1 d . . . . .
H2 H 0.371272 0.707473 0.627082 0.057 Uiso 1 1 calc R . . . .
C3 C 0.4576(2) 0.7355(3) 0.71772(19) 0.0479(10) Uani 1 1 d . . . . .
H3 H 0.450596 0.804453 0.715954 0.058 Uiso 1 1 calc R . . . .
C4 C 0.5158(2) 0.6907(2) 0.77465(18) 0.0410(9) Uani 1 1 d . . . . .
C5 C 0.52462(19) 0.5893(2) 0.77335(16) 0.0329(7) Uani 1 1 d . . . . .
C6 C 0.5803(2) 0.5395(2) 0.83055(16) 0.0348(8) Uani 1 1 d . . . . .
C7 C 0.6272(2) 0.5921(3) 0.88823(17) 0.0456(10) Uani 1 1 d . . . . .
C8 C 0.6799(3) 0.5393(3) 0.94268(19) 0.0647(14) Uani 1 1 d . . . . .
H8 H 0.713119 0.571900 0.982682 0.078 Uiso 1 1 calc R . . . .
C9 C 0.6833(3) 0.4404(3) 0.93783(19) 0.0735(16) Uani 1 1 d . . . . .
H9 H 0.718773 0.403611 0.974753 0.088 Uiso 1 1 calc R . . . .
C10 C 0.6348(3) 0.3928(3) 0.87888(17) 0.0548(11) Uani 1 1 d . . . . .
H10 H 0.637967 0.323627 0.876820 0.066 Uiso 1 1 calc R . . . .
C11 C 0.5659(2) 0.7427(3) 0.8341(2) 0.0527(11) Uani 1 1 d . . . . .
H11 H 0.561555 0.811829 0.835303 0.063 Uiso 1 1 calc R . . . .
C12 C 0.6186(2) 0.6959(3) 0.88784(19) 0.0546(11) Uani 1 1 d . . . . .
H12 H 0.650732 0.732427 0.926289 0.066 Uiso 1 1 calc R . . . .
C25 C 0.59827(18) 0.2906(2) 0.62529(16) 0.0305(7) Uani 1 1 d . . . . .
C26 C 0.5418(2) 0.2146(2) 0.61084(17) 0.0365(8) Uani 1 1 d . . . . .
H26 H 0.506543 0.209406 0.634933 0.044 Uiso 1 1 calc R . . . .
C27 C 0.5368(2) 0.1465(3) 0.5615(2) 0.0451(9) Uani 1 1 d . . . . .
H27 H 0.497964 0.095151 0.551931 0.054 Uiso 1 1 calc R . . . .
C28 C 0.5878(2) 0.1529(3) 0.5264(2) 0.0470(9) Uani 1 1 d . . . . .
H28 H 0.583656 0.106541 0.492251 0.056 Uiso 1 1 calc R . . . .
C29 C 0.6452(2) 0.2272(3) 0.54101(19) 0.0425(9) Uani 1 1 d . . . . .
H29 H 0.681116 0.231006 0.517447 0.051 Uiso 1 1 calc R . . . .
C30 C 0.6502(2) 0.2958(2) 0.58978(17) 0.0359(8) Uani 1 1 d . . . . .
H30 H 0.689353 0.346816 0.599214 0.043 Uiso 1 1 calc R . . . .
C43 C 0.3584(2) 0.3130(2) 0.60718(16) 0.0363(8) Uani 1 1 d . . . . .
C44 C 0.2874(2) 0.2710(3) 0.55485(19) 0.0614(13) Uani 1 1 d . . . . .
H44A H 0.268630 0.315084 0.516012 0.092 Uiso 1 1 calc GR . . . .
H44B H 0.243748 0.261975 0.572041 0.092 Uiso 1 1 calc GR . . . .
H44C H 0.302028 0.207690 0.541189 0.092 Uiso 1 1 calc GR . . . .
N3 N 0.4109(4) 0.3773(5) 0.7732(4) 0.0316(12) Uani 0.701(14) 1 d D U P A 1
N4 N 0.5204(9) 0.2430(8) 0.7702(10) 0.0273(10) Uani 0.701(14) 1 d D U P A 1
C13 C 0.3551(5) 0.4434(5) 0.7709(4) 0.0456(17) Uani 0.701(14) 1 d D U P A 1
H13 H 0.357795 0.506215 0.753027 0.055 Uiso 0.701(14) 1 calc R . P A 1
C14 C 0.2925(6) 0.4239(5) 0.7939(5) 0.062(2) Uani 0.701(14) 1 d D U P A 1
H14 H 0.253995 0.473348 0.792025 0.074 Uiso 0.701(14) 1 calc R . P A 1
C15 C 0.2865(6) 0.3334(5) 0.8191(5) 0.064(2) Uani 0.701(14) 1 d D U P A 1
H15 H 0.244724 0.320306 0.835791 0.076 Uiso 0.701(14) 1 calc R . P A 1
C16 C 0.3420(6) 0.2609(5) 0.8200(4) 0.0518(19) Uani 0.701(14) 1 d D U P A 1
C17 C 0.4043(5) 0.2875(5) 0.7970(5) 0.0385(16) Uani 0.701(14) 1 d D U P A 1
C18 C 0.4635(6) 0.2158(6) 0.7969(6) 0.0305(15) Uani 0.701(14) 1 d D U P A 1
C19 C 0.4636(6) 0.1230(5) 0.8246(5) 0.0385(17) Uani 0.701(14) 1 d D U P A 1
C20 C 0.5257(6) 0.0575(6) 0.8271(5) 0.0384(17) Uani 0.701(14) 1 d D U P A 1
H20 H 0.528186 -0.005253 0.846665 0.046 Uiso 0.701(14) 1 calc R . P A 1
C21 C 0.5818(7) 0.0839(7) 0.8015(6) 0.0380(19) Uani 0.701(14) 1 d D U P A 1
H21 H 0.623766 0.039990 0.802272 0.046 Uiso 0.701(14) 1 calc R . P A 1
C22 C 0.5768(10) 0.1773(8) 0.7740(9) 0.034(2) Uani 0.701(14) 1 d D U P A 1
H22 H 0.617020 0.194970 0.756601 0.041 Uiso 0.701(14) 1 calc R . P A 1
C23 C 0.3422(6) 0.1646(5) 0.8463(5) 0.066(2) Uani 0.701(14) 1 d D U P A 1
H23 H 0.300473 0.146269 0.861880 0.079 Uiso 0.701(14) 1 calc R . P A 1
C24 C 0.4011(6) 0.0994(5) 0.8494(4) 0.0563(19) Uani 0.701(14) 1 d D U P A 1
H24 H 0.400927 0.036792 0.868456 0.068 Uiso 0.701(14) 1 calc R . P A 1
C31 C 0.6081(6) 0.4948(12) 0.6385(8) 0.030(2) Uani 0.72(3) 1 d . U P B 1
C32 C 0.6793(6) 0.5447(8) 0.6449(7) 0.042(2) Uani 0.72(3) 1 d . U P B 1
H32 H 0.729972 0.522860 0.676821 0.050 Uiso 0.72(3) 1 calc R . P B 1
C33 C 0.6777(8) 0.6253(6) 0.6057(7) 0.051(2) Uani 0.72(3) 1 d . U P B 1
H33 H 0.727104 0.658077 0.610901 0.062 Uiso 0.72(3) 1 calc R . P B 1
C34 C 0.6050(10) 0.6583(6) 0.5591(5) 0.042(2) Uani 0.72(3) 1 d . U P B 1
H34 H 0.604266 0.714847 0.533220 0.051 Uiso 0.72(3) 1 calc R . P B 1
C35 C 0.5337(8) 0.6103(8) 0.5498(4) 0.0376(19) Uani 0.72(3) 1 d . U P B 1
H35 H 0.483420 0.632698 0.517447 0.045 Uiso 0.72(3) 1 calc R . P B 1
C36 C 0.5362(7) 0.5271(9) 0.5891(7) 0.036(2) Uani 0.72(3) 1 d . U P B 1
H36 H 0.487170 0.492029 0.581657 0.043 Uiso 0.72(3) 1 calc R . P B 1
C37 C 0.7105(6) 0.3710(8) 0.7457(6) 0.033(2) Uani 0.64(3) 1 d . U P B 1
C38 C 0.7591(6) 0.2900(8) 0.7469(5) 0.0325(19) Uani 0.64(3) 1 d . U P B 1
H38 H 0.737520 0.237765 0.716181 0.039 Uiso 0.64(3) 1 calc R . P B 1
C39 C 0.8384(4) 0.2859(10) 0.7927(5) 0.042(2) Uani 0.64(3) 1 d . U P B 1
H39 H 0.871005 0.230509 0.793121 0.050 Uiso 0.64(3) 1 calc R . P B 1
C40 C 0.8716(5) 0.3612(12) 0.8383(5) 0.053(3) Uani 0.64(3) 1 d . U P B 1
H40 H 0.926181 0.356892 0.869795 0.063 Uiso 0.64(3) 1 calc R . P B 1
C41 C 0.8251(7) 0.4418(12) 0.8374(5) 0.062(3) Uani 0.64(3) 1 d . U P B 1
H41 H 0.847363 0.493804 0.868204 0.074 Uiso 0.64(3) 1 calc R . P B 1
C42 C 0.7447(6) 0.4472(9) 0.7911(5) 0.049(2) Uani 0.64(3) 1 d . U P B 1
H42 H 0.712884 0.503363 0.790376 0.058 Uiso 0.64(3) 1 calc R . P B 1
N3B N 0.4283(10) 0.3615(12) 0.7903(9) 0.0316(12) Uani 0.299(14) 1 d D U P A 2
N4B N 0.533(2) 0.2349(19) 0.770(2) 0.0273(10) Uani 0.299(14) 1 d D U P A 2
C13B C 0.3784(12) 0.4286(13) 0.7999(12) 0.061(5) Uani 0.299(14) 1 d D U P A 2
H13B H 0.376668 0.492927 0.782753 0.073 Uiso 0.299(14) 1 calc R . P A 2
C14B C 0.3288(13) 0.4033(15) 0.8352(13) 0.075(5) Uani 0.299(14) 1 d D U P A 2
H14B H 0.294446 0.451368 0.842855 0.090 Uiso 0.299(14) 1 calc R . P A 2
C15B C 0.3291(15) 0.3124(14) 0.8583(12) 0.083(6) Uani 0.299(14) 1 d D U P A 2
H15B H 0.294386 0.296242 0.881485 0.099 Uiso 0.299(14) 1 calc R . P A 2
C16B C 0.3796(13) 0.2417(13) 0.8486(10) 0.062(4) Uani 0.299(14) 1 d D U P A 2
C17B C 0.4273(13) 0.2679(13) 0.8111(12) 0.043(4) Uani 0.299(14) 1 d D U P A 2
C18B C 0.4857(14) 0.2015(14) 0.8041(14) 0.034(4) Uani 0.299(14) 1 d D U P A 2
C19B C 0.4906(14) 0.1061(14) 0.8300(12) 0.045(4) Uani 0.299(14) 1 d D U P A 2
C20B C 0.5473(15) 0.0436(16) 0.8191(14) 0.042(4) Uani 0.299(14) 1 d D U P A 2
H20B H 0.553273 -0.021619 0.835488 0.050 Uiso 0.299(14) 1 calc R . P A 2
C21B C 0.5928(17) 0.0755(17) 0.7858(15) 0.039(4) Uani 0.299(14) 1 d D U P A 2
H21B H 0.630875 0.032911 0.778209 0.046 Uiso 0.299(14) 1 calc R . P A 2
C22B C 0.5844(19) 0.1717(17) 0.762(2) 0.030(4) Uani 0.299(14) 1 d D U P A 2
H22B H 0.617747 0.192515 0.738561 0.035 Uiso 0.299(14) 1 calc R . P A 2
C23B C 0.3851(18) 0.1435(15) 0.8729(15) 0.097(8) Uani 0.299(14) 1 d D U P A 2
H23B H 0.350708 0.122999 0.895417 0.117 Uiso 0.299(14) 1 calc R . P A 2
C24B C 0.4384(16) 0.0797(16) 0.8641(13) 0.088(8) Uani 0.299(14) 1 d D U P A 2
H24B H 0.441201 0.015194 0.881239 0.106 Uiso 0.299(14) 1 calc R . P A 2
C31B C 0.590(2) 0.496(3) 0.632(2) 0.033(5) Uani 0.28(3) 1 d . U P B 2
C32B C 0.654(2) 0.546(2) 0.6291(17) 0.048(6) Uani 0.28(3) 1 d . U P B 2
H32B H 0.707171 0.527015 0.657058 0.058 Uiso 0.28(3) 1 calc R . P B 2
C33B C 0.644(3) 0.6285(17) 0.5859(14) 0.046(5) Uani 0.28(3) 1 d . U P B 2
H33B H 0.688938 0.663541 0.583852 0.055 Uiso 0.28(3) 1 calc R . P B 2
C34B C 0.568(3) 0.6531(17) 0.5489(11) 0.043(5) Uani 0.28(3) 1 d . U P B 2
H34B H 0.558140 0.710564 0.522163 0.052 Uiso 0.28(3) 1 calc R . P B 2
C35B C 0.502(2) 0.5982(18) 0.5479(12) 0.042(5) Uani 0.28(3) 1 d . U P B 2
H35B H 0.448584 0.614444 0.517561 0.050 Uiso 0.28(3) 1 calc R . P B 2
C36B C 0.513(2) 0.521(2) 0.5901(15) 0.031(5) Uani 0.28(3) 1 d . U P B 2
H36B H 0.467519 0.484630 0.590699 0.037 Uiso 0.28(3) 1 calc R . P B 2
C37B C 0.7057(12) 0.4019(17) 0.7474(11) 0.034(4) Uani 0.36(3) 1 d . U P B 2
C38B C 0.7602(12) 0.3259(19) 0.7580(10) 0.042(4) Uani 0.36(3) 1 d . U P B 2
H38B H 0.744519 0.266703 0.733295 0.051 Uiso 0.36(3) 1 calc R . P B 2
C39B C 0.8424(10) 0.338(3) 0.8080(10) 0.056(5) Uani 0.36(3) 1 d . U P B 2
H39B H 0.882054 0.288368 0.814439 0.067 Uiso 0.36(3) 1 calc R . P B 2
C40B C 0.8615(11) 0.418(3) 0.8439(9) 0.065(6) Uani 0.36(3) 1 d . U P B 2
H40B H 0.914640 0.423339 0.877587 0.078 Uiso 0.36(3) 1 calc R . P B 2
C41B C 0.8068(10) 0.495(2) 0.8346(7) 0.062(5) Uani 0.36(3) 1 d . U P B 2
H41B H 0.822733 0.552256 0.861228 0.074 Uiso 0.36(3) 1 calc R . P B 2
C42B C 0.7285(10) 0.4868(18) 0.7858(9) 0.050(4) Uani 0.36(3) 1 d . U P B 2
H42B H 0.690811 0.539045 0.778698 0.060 Uiso 0.36(3) 1 calc R . P B 2
P2 P 0.20666(5) 0.54481(6) 0.49658(4) 0.0333(2) Uani 1 1 d . . . . .
F1 F 0.19101(12) 0.58631(14) 0.42311(9) 0.0416(5) Uani 1 1 d . . . . .
F2 F 0.11394(12) 0.56547(17) 0.48528(11) 0.0553(6) Uani 1 1 d . . . . .
F3 F 0.18233(14) 0.43789(14) 0.46574(10) 0.0526(6) Uani 1 1 d . . . . .
F4 F 0.23086(13) 0.65234(14) 0.52731(10) 0.0457(5) Uani 1 1 d . . . . .
F5 F 0.22322(13) 0.50344(15) 0.57049(10) 0.0499(5) Uani 1 1 d . . . . .
F6 F 0.29967(12) 0.52442(17) 0.50812(10) 0.0519(6) Uani 1 1 d . . . . .
P3 P 0.36796(5) 0.00129(6) 0.62664(4) 0.02756(18) Uani 1 1 d . . . . .
F7 F 0.27588(11) 0.03627(14) 0.60871(9) 0.0390(5) Uani 1 1 d . . . . .
F8 F 0.33512(12) -0.10398(13) 0.59475(9) 0.0424(5) Uani 1 1 d . . . . .
F9 F 0.36277(11) 0.03921(13) 0.55435(8) 0.0345(4) Uani 1 1 d . . . . .
F10 F 0.40006(12) 0.10597(13) 0.65799(9) 0.0396(5) Uani 1 1 d . . . . .
F11 F 0.37288(12) -0.03691(14) 0.69838(9) 0.0401(5) Uani 1 1 d . . . . .
F12 F 0.45925(11) -0.03365(15) 0.64334(10) 0.0479(5) Uani 1 1 d . . . . .
C1S C 0.4999(11) 0.5849(10) 1.0131(7) 0.199(8) Uani 0.621(6) 1 d D U P C 1
H1SA H 0.479574 0.581484 1.049769 0.298 Uiso 0.621(6) 1 calc GR . P C 1
H1SB H 0.558823 0.597359 1.031823 0.298 Uiso 0.621(6) 1 calc GR . P C 1
H1SC H 0.489165 0.522828 0.988588 0.298 Uiso 0.621(6) 1 calc GR . P C 1
C2S C 0.4584(5) 0.6645(5) 0.9671(4) 0.109(3) Uani 0.621(6) 1 d D U P C 1
C7S C 0.4070(6) 0.6345(4) 0.9033(4) 0.112(3) Uani 0.621(6) 1 d G U P C 1
H7S H 0.402350 0.567020 0.892042 0.134 Uiso 0.621(6) 1 calc R . P C 1
C6S C 0.3624(6) 0.7032(6) 0.8562(4) 0.123(4) Uani 0.621(6) 1 d G U P C 1
H6S H 0.327245 0.682659 0.812600 0.147 Uiso 0.621(6) 1 calc R . P C 1
C5S C 0.3692(6) 0.8018(5) 0.8727(4) 0.143(4) Uani 0.621(6) 1 d G U P C 1
H5S H 0.338662 0.848796 0.840442 0.172 Uiso 0.621(6) 1 calc R . P C 1
C4S C 0.4205(6) 0.8318(4) 0.9364(5) 0.122(4) Uani 0.621(6) 1 d G U P C 1
H4S H 0.425184 0.899296 0.947726 0.146 Uiso 0.621(6) 1 calc R . P C 1
C3S C 0.4652(5) 0.7632(6) 0.9836(3) 0.108(3) Uani 0.621(6) 1 d G U P C 1
H3S H 0.500290 0.783658 1.027169 0.129 Uiso 0.621(6) 1 calc R . P C 1
C1SB C 0.4949(18) 0.7097(18) 1.0080(10) 0.200(14) Uani 0.379(6) 1 d D U P C 2
H1SD H 0.478830 0.651731 1.026903 0.301 Uiso 0.379(6) 1 calc GR . P C 2
H1SE H 0.499383 0.765857 1.037577 0.301 Uiso 0.379(6) 1 calc GR . P C 2
H1SF H 0.547707 0.697949 1.004249 0.301 Uiso 0.379(6) 1 calc GR . P C 2
C2SB C 0.4308(8) 0.7309(9) 0.9386(6) 0.112(5) Uani 0.379(6) 1 d D U P C 2
C7SB C 0.3842(10) 0.6559(7) 0.8989(7) 0.112(3) Uani 0.379(6) 1 d G U P C 2
H7SB H 0.390238 0.591002 0.915864 0.134 Uiso 0.379(6) 1 calc R . P C 2
C6SB C 0.3287(9) 0.6757(9) 0.8344(6) 0.110(5) Uani 0.379(6) 1 d G U P C 2
H6SB H 0.296819 0.624450 0.807338 0.131 Uiso 0.379(6) 1 calc R . P C 2
C5SB C 0.3198(8) 0.7707(10) 0.8096(6) 0.128(6) Uani 0.379(6) 1 d G U P C 2
H5SB H 0.281862 0.784235 0.765578 0.153 Uiso 0.379(6) 1 calc R . P C 2
C4SB C 0.3664(10) 0.8457(7) 0.8493(8) 0.143(4) Uani 0.379(6) 1 d G U P C 2
H4SB H 0.360324 0.910574 0.832342 0.172 Uiso 0.379(6) 1 calc R . P C 2
C3SB C 0.4219(10) 0.8258(8) 0.9138(8) 0.122(4) Uani 0.379(6) 1 d G U P C 2
H3SB H 0.453743 0.877128 0.940868 0.146 Uiso 0.379(6) 1 calc R . P C 2


_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
Ru1 P1 2.3433(9) . ?
Ru1 N1 2.066(3) . ?
Ru1 N2 2.056(2) . ?
Ru1 N5 2.030(3) . ?
Ru1 N3 2.106(6) . ?
Ru1 N4 2.060(8) . ?
Ru1 N3B 2.122(15) . ?
Ru1 N4B 2.18(2) . ?
P1 C25 1.837(3) . ?
P1 C31 1.821(12) . ?
P1 C37 1.859(10) . ?
P1 C31B 1.86(3) . ?
P1 C37B 1.80(2) . ?
N1 C1 1.336(4) . ?
N1 C5 1.374(4) . ?
N2 C6 1.366(4) . ?
N2 C10 1.325(4) . ?
N5 C43 1.135(4) . ?
C1 C2 1.394(5) . ?
C2 C3 1.359(5) . ?
C3 C4 1.409(5) . ?
C4 C5 1.397(5) . ?
C4 C11 1.438(5) . ?
C5 C6 1.427(4) . ?
C6 C7 1.402(4) . ?
C7 C8 1.392(5) . ?
C7 C12 1.428(5) . ?
C8 C9 1.360(5) . ?
C9 C10 1.395(5) . ?
C11 C12 1.344(5) . ?
C25 C26 1.393(4) . ?
C25 C30 1.397(4) . ?
C26 C27 1.388(5) . ?
C27 C28 1.377(5) . ?
C28 C29 1.387(5) . ?
C29 C30 1.383(5) . ?
C43 C44 1.452(4) . ?
N3 C13 1.326(6) . ?
N3 C17 1.353(7) . ?
N4 C18 1.381(7) . ?
N4 C22 1.322(7) . ?
C13 C14 1.394(7) . ?
C14 C15 1.372(9) . ?
C15 C16 1.390(8) . ?
C16 C17 1.412(7) . ?
C16 C23 1.433(9) . ?
C17 C18 1.436(7) . ?
C18 C19 1.402(7) . ?
C19 C20 1.401(8) . ?
C19 C24 1.432(8) . ?
C20 C21 1.350(8) . ?
C21 C22 1.396(7) . ?
C23 C24 1.353(9) . ?
C31 C32 1.393(10) . ?
C31 C36 1.388(10) . ?
C32 C33 1.380(10) . ?
C33 C34 1.376(9) . ?
C34 C35 1.368(9) . ?
C35 C36 1.408(11) . ?
C37 C38 1.397(9) . ?
C37 C42 1.399(10) . ?
C38 C39 1.379(10) . ?
C39 C40 1.390(11) . ?
C40 C41 1.372(12) . ?
C41 C42 1.397(11) . ?
N3B C13B 1.341(13) . ?
N3B C17B 1.359(13) . ?
N4B C18B 1.370(14) . ?
N4B C22B 1.318(13) . ?
C13B C14B 1.399(15) . ?
C14B C15B 1.339(16) . ?
C15B C16B 1.383(15) . ?
C16B C17B 1.412(13) . ?
C16B C23B 1.431(16) . ?
C17B C18B 1.424(13) . ?
C18B C19B 1.409(14) . ?
C19B C20B 1.402(15) . ?
C19B C24B 1.421(15) . ?
C20B C21B 1.334(15) . ?
C21B C22B 1.399(14) . ?
C23B C24B 1.349(17) . ?
C31B C32B 1.34(3) . ?
C31B C36B 1.36(3) . ?
C32B C33B 1.42(3) . ?
C33B C34B 1.32(3) . ?
C34B C35B 1.38(2) . ?
C35B C36B 1.36(3) . ?
C37B C38B 1.378(18) . ?
C37B C42B 1.39(2) . ?
C38B C39B 1.46(2) . ?
C39B C40B 1.30(2) . ?
C40B C41B 1.40(2) . ?
C41B C42B 1.391(17) . ?
P2 F1 1.599(2) . ?
P2 F2 1.590(2) . ?
P2 F3 1.597(2) . ?
P2 F4 1.604(2) . ?
P2 F5 1.603(2) . ?
P2 F6 1.593(2) . ?
P3 F7 1.5990(19) . ?
P3 F8 1.607(2) . ?
P3 F9 1.6045(18) . ?
P3 F10 1.5939(19) . ?
P3 F11 1.5963(19) . ?
P3 F12 1.590(2) . ?
C1S C2S 1.469(12) . ?
C2S C7S 1.3900 . ?
C2S C3S 1.3900 . ?
C7S C6S 1.3900 . ?
C6S C5S 1.3900 . ?
C5S C4S 1.3900 . ?
C4S C3S 1.3900 . ?
C1SB C2SB 1.524(16) . ?
C2SB C7SB 1.3900 . ?
C2SB C3SB 1.3900 . ?
C7SB C6SB 1.3900 . ?
C6SB C5SB 1.3900 . ?
C5SB C4SB 1.3900 . ?
C4SB C3SB 1.3900 . ?

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 93.68(8) . . ?
N1 Ru1 N3 87.69(19) . . ?
N1 Ru1 N3B 95.5(4) . . ?
N1 Ru1 N4B 170.1(11) . . ?
N2 Ru1 P1 93.40(8) . . ?
N2 Ru1 N1 80.13(10) . . ?
N2 Ru1 N3 91.1(2) . . ?
N2 Ru1 N4 93.4(6) . . ?
N2 Ru1 N3B 83.8(5) . . ?
N2 Ru1 N4B 92.3(14) . . ?
N5 Ru1 P1 93.44(8) . . ?
N5 Ru1 N1 94.63(10) . . ?
N5 Ru1 N2 171.64(11) . . ?
N5 Ru1 N3 82.1(2) . . ?
N5 Ru1 N4 90.3(6) . . ?
N5 Ru1 N3B 90.3(5) . . ?
N5 Ru1 N4B 92.1(15) . . ?
N3 Ru1 P1 175.4(2) . . ?
N4 Ru1 P1 98.76(19) . . ?
N4 Ru1 N1 166.3(3) . . ?
N4 Ru1 N3 80.3(2) . . ?
N3B Ru1 P1 169.7(4) . . ?
N3B Ru1 N4B 77.2(5) . . ?
N4B Ru1 P1 93.1(4) . . ?
C25 P1 Ru1 117.99(11) . . ?
C25 P1 C37 99.7(4) . . ?
C25 P1 C31B 99.3(16) . . ?
C31 P1 Ru1 117.6(5) . . ?
C31 P1 C25 100.2(6) . . ?
C31 P1 C37 103.2(5) . . ?
C37 P1 Ru1 115.3(4) . . ?
C31B P1 Ru1 110.7(14) . . ?
C37B P1 Ru1 112.7(7) . . ?
C37B P1 C25 111.4(8) . . ?
C37B P1 C31B 102.8(14) . . ?
C1 N1 Ru1 129.9(2) . . ?
C1 N1 C5 116.9(3) . . ?
C5 N1 Ru1 113.1(2) . . ?
C6 N2 Ru1 113.61(19) . . ?
C10 N2 Ru1 129.0(2) . . ?
C10 N2 C6 117.3(3) . . ?
C43 N5 Ru1 170.5(3) . . ?
N1 C1 C2 122.9(3) . . ?
C3 C2 C1 120.3(3) . . ?
C2 C3 C4 118.8(3) . . ?
C3 C4 C11 124.0(3) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C11 118.2(3) . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 C6 116.5(3) . . ?
C4 C5 C6 120.2(3) . . ?
N2 C6 C5 116.7(3) . . ?
N2 C6 C7 123.1(3) . . ?
C7 C6 C5 120.2(3) . . ?
C6 C7 C12 118.6(3) . . ?
C8 C7 C6 117.6(3) . . ?
C8 C7 C12 123.9(3) . . ?
C9 C8 C7 119.1(3) . . ?
C8 C9 C10 120.3(3) . . ?
N2 C10 C9 122.6(3) . . ?
C12 C11 C4 121.6(3) . . ?
C11 C12 C7 121.2(3) . . ?
C26 C25 P1 122.1(2) . . ?
C26 C25 C30 118.6(3) . . ?
C30 C25 P1 119.2(2) . . ?
C27 C26 C25 120.5(3) . . ?
C28 C27 C26 120.5(3) . . ?
C27 C28 C29 119.7(3) . . ?
C30 C29 C28 120.2(3) . . ?
C29 C30 C25 120.6(3) . . ?
N5 C43 C44 176.8(4) . . ?
C13 N3 Ru1 129.5(4) . . ?
C13 N3 C17 117.7(5) . . ?
C17 N3 Ru1 112.4(4) . . ?
C18 N4 Ru1 112.6(4) . . ?
C22 N4 Ru1 131.2(5) . . ?
C22 N4 C18 116.1(6) . . ?
N3 C13 C14 122.3(6) . . ?
C15 C14 C13 120.1(6) . . ?
C14 C15 C16 119.4(5) . . ?
C15 C16 C17 116.8(5) . . ?
C15 C16 C23 124.0(6) . . ?
C17 C16 C23 119.1(6) . . ?
N3 C17 C16 123.7(5) . . ?
N3 C17 C18 116.9(5) . . ?
C16 C17 C18 119.3(5) . . ?
N4 C18 C17 117.5(5) . . ?
N4 C18 C19 122.3(6) . . ?
C19 C18 C17 120.2(5) . . ?
C18 C19 C24 118.9(6) . . ?
C20 C19 C18 118.2(5) . . ?
C20 C19 C24 122.9(6) . . ?
C21 C20 C19 119.8(5) . . ?
C20 C21 C22 118.4(6) . . ?
N4 C22 C21 125.2(7) . . ?
C24 C23 C16 120.9(6) . . ?
C23 C24 C19 121.3(6) . . ?
C32 C31 P1 125.1(6) . . ?
C36 C31 P1 117.7(8) . . ?
C36 C31 C32 117.0(9) . . ?
C33 C32 C31 121.4(7) . . ?
C34 C33 C32 120.3(6) . . ?
C35 C34 C33 120.5(7) . . ?
C34 C35 C36 118.7(6) . . ?
C31 C36 C35 122.0(7) . . ?
C38 C37 P1 124.6(6) . . ?
C38 C37 C42 118.4(7) . . ?
C42 C37 P1 117.0(6) . . ?
C39 C38 C37 119.9(7) . . ?
C38 C39 C40 121.3(7) . . ?
C41 C40 C39 119.6(7) . . ?
C40 C41 C42 119.7(8) . . ?
C41 C42 C37 121.0(7) . . ?
C13B N3B Ru1 125.1(11) . . ?
C13B N3B C17B 120.3(13) . . ?
C17B N3B Ru1 114.4(9) . . ?
C18B N4B Ru1 113.1(10) . . ?
C22B N4B Ru1 130.7(12) . . ?
C22B N4B C18B 116.2(14) . . ?
N3B C13B C14B 119.7(14) . . ?
C15B C14B C13B 120.9(14) . . ?
C14B C15B C16B 120.5(14) . . ?
C15B C16B C17B 117.7(13) . . ?
C15B C16B C23B 124.2(13) . . ?
C17B C16B C23B 118.2(13) . . ?
N3B C17B C16B 120.7(13) . . ?
N3B C17B C18B 117.9(11) . . ?
C16B C17B C18B 120.5(12) . . ?
N4B C18B C17B 116.7(11) . . ?
N4B C18B C19B 123.9(13) . . ?
C19B C18B C17B 119.3(12) . . ?
C18B C19B C24B 118.8(14) . . ?
C20B C19B C18B 116.2(12) . . ?
C20B C19B C24B 124.9(14) . . ?
C21B C20B C19B 120.1(14) . . ?
C20B C21B C22B 120.1(15) . . ?
N4B C22B C21B 123.5(15) . . ?
C24B C23B C16B 120.9(15) . . ?
C23B C24B C19B 121.9(16) . . ?
C32B C31B P1 122(2) . . ?
C32B C31B C36B 119(2) . . ?
C36B C31B P1 118(2) . . ?
C31B C32B C33B 122(2) . . ?
C34B C33B C32B 116.3(19) . . ?
C33B C34B C35B 122.0(19) . . ?
C36B C35B C34B 120.2(19) . . ?
C35B C36B C31B 120(2) . . ?
C38B C37B P1 118.9(14) . . ?
C38B C37B C42B 120.1(15) . . ?
C42B C37B P1 120.9(12) . . ?
C37B C38B C39B 118.5(15) . . ?
C40B C39B C38B 119.9(16) . . ?
C39B C40B C41B 122.4(16) . . ?
C42B C41B C40B 119.2(15) . . ?
C41B C42B C37B 119.8(15) . . ?
F1 P2 F4 90.01(11) . . ?
F1 P2 F5 179.47(13) . . ?
F2 P2 F1 89.92(12) . . ?
F2 P2 F3 89.85(13) . . ?
F2 P2 F4 90.04(12) . . ?
F2 P2 F5 90.56(13) . . ?
F2 P2 F6 179.79(16) . . ?
F3 P2 F1 89.82(11) . . ?
F3 P2 F4 179.80(15) . . ?
F3 P2 F5 90.40(11) . . ?
F5 P2 F4 89.76(11) . . ?
F6 P2 F1 90.17(12) . . ?
F6 P2 F3 90.35(13) . . ?
F6 P2 F4 89.77(12) . . ?
F6 P2 F5 89.35(12) . . ?
F7 P3 F8 89.60(11) . . ?
F7 P3 F9 89.20(10) . . ?
F9 P3 F8 89.88(10) . . ?
F10 P3 F7 90.12(11) . . ?
F10 P3 F8 179.68(14) . . ?
F10 P3 F9 89.97(10) . . ?
F10 P3 F11 90.30(10) . . ?
F11 P3 F7 90.75(11) . . ?
F11 P3 F8 89.85(10) . . ?
F11 P3 F9 179.72(12) . . ?
F12 P3 F7 179.18(12) . . ?
F12 P3 F8 90.04(12) . . ?
F12 P3 F9 90.05(11) . . ?
F12 P3 F10 90.24(11) . . ?
F12 P3 F11 89.99(11) . . ?
C7S C2S C1S 114.9(9) . . ?
C7S C2S C3S 120.0 . . ?
C3S C2S C1S 125.1(9) . . ?
C6S C7S C2S 120.0 . . ?
C5S C6S C7S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C7SB C2SB C1SB 120.7(13) . . ?
C7SB C2SB C3SB 120.0 . . ?
C3SB C2SB C1SB 119.2(14) . . ?
C6SB C7SB C2SB 120.0 . . ?
C7SB C6SB C5SB 120.0 . . ?
C6SB C5SB C4SB 120.0 . . ?
C5SB C4SB C3SB 120.0 . . ?
C4SB C3SB C2SB 120.0 . . ?

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

data_Turro_SJS-1-148
_database_code_depnum_ccdc_archive 'CCDC 2108340'
loop_
_audit_author_name
_audit_author_address
'Curtis Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2019-01-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ru(biq)(phen)(CH3CN)2
_chemical_formula_moiety         'C34 H26 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C34 H26 F12 N6 P2 Ru'
_chemical_formula_weight         909.62
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2271(12)
_cell_length_b                   11.7137(12)
_cell_length_c                   14.9235(19)
_cell_angle_alpha                97.547(4)
_cell_angle_beta                 100.062(4)
_cell_angle_gamma                97.284(3)
_cell_volume                     1724.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9294
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.407
_cell_measurement_theta_min      2.804
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0561 before and 0.0449 after correction. The Ratio of minimum to maximum transmission is 0.7339. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_colour_primary    Orange
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             908
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.411
_diffrn_reflns_theta_min         2.804
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6447
_reflns_number_total             7076
_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       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_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         0.537
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7076
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.064
_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)+(0.0317P)²+1.6476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0707
_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. Restrained distances
 C33B-C34B
 1.45 with sigma of 0.02
 N6-C33B
 1.15 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C34B) = Uanis(C34)
Uanis(C33B) = Uanis(C33)
Uanis(P2) = Uanis(P2B)
Uanis(F8B) = Uanis(F8)
Uanis(F7) = Uanis(F7B)
Uanis(F9B) = Uanis(F9)
Uanis(F10B) = Uanis(F10)
Uanis(F12B) = Uanis(F12)
Uanis(F11B) = Uanis(F11)
4. Rigid body (RIGU) restrains
 P2, F7, F8, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{P2, F7, F8, F9, F10, F11, F12} sigma for 1-2: 0.02, 1-3: 0.04
as
{P2B, F7B, F8B, F9B, F10B, F11B, F12B}
6. Others
 Sof(C33B)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(C33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Sof(P2B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(2)
 Sof(P2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
7.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C34B(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Ru1 Ru 0.43518(2) 0.69792(2) 0.73258(2) 0.02031(6) Uani 1 1 d . . . . .
N1 N 0.35344(17) 0.59967(15) 0.60359(11) 0.0219(3) Uani 1 1 d . . . . .
N2 N 0.57653(17) 0.58916(15) 0.71473(12) 0.0222(3) Uani 1 1 d . . . . .
N3 N 0.34680(17) 0.57542(15) 0.80125(12) 0.0224(3) Uani 1 1 d . . . . .
N4 N 0.50885(17) 0.77573(15) 0.86893(12) 0.0242(4) Uani 1 1 d . . . . .
N5 N 0.53165(17) 0.82851(15) 0.67845(12) 0.0231(4) Uani 1 1 d . . . . .
N6 N 0.28254(18) 0.78964(15) 0.74850(12) 0.0257(4) Uani 1 1 d D . . . .
C1 C 0.2473(2) 0.61850(18) 0.53903(14) 0.0230(4) Uani 1 1 d . . . . .
C2 C 0.2111(2) 0.73128(19) 0.54051(15) 0.0269(4) Uani 1 1 d . . . . .
H2 H 0.261215 0.794195 0.584944 0.032 Uiso 1 1 calc R . . . .
C3 C 0.1039(2) 0.7499(2) 0.47799(16) 0.0313(5) Uani 1 1 d . . . . .
H3 H 0.080678 0.825943 0.479014 0.038 Uiso 1 1 calc R . . . .
C4 C 0.0280(2) 0.6575(2) 0.41226(15) 0.0310(5) Uani 1 1 d . . . . .
H4 H -0.048029 0.671074 0.370754 0.037 Uiso 1 1 calc R . . . .
C5 C 0.0625(2) 0.5492(2) 0.40772(15) 0.0296(5) Uani 1 1 d . . . . .
H5 H 0.010495 0.487590 0.362861 0.036 Uiso 1 1 calc R . . . .
C6 C 0.1754(2) 0.52678(19) 0.46929(14) 0.0255(4) Uani 1 1 d . . . . .
C7 C 0.2230(2) 0.41936(19) 0.46204(15) 0.0281(5) Uani 1 1 d . . . . .
H7 H 0.175300 0.355690 0.417329 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3378(2) 0.40659(19) 0.51929(15) 0.0269(4) Uani 1 1 d . . . . .
H8 H 0.375170 0.336614 0.511105 0.032 Uiso 1 1 calc R . . . .
C9 C 0.4005(2) 0.49829(18) 0.59081(14) 0.0237(4) Uani 1 1 d . . . . .
C10 C 0.5243(2) 0.49104(18) 0.65504(14) 0.0240(4) Uani 1 1 d . . . . .
C11 C 0.5864(2) 0.39016(19) 0.65232(16) 0.0286(5) Uani 1 1 d . . . . .
H11 H 0.545358 0.321526 0.610539 0.034 Uiso 1 1 calc R . . . .
C12 C 0.7056(2) 0.3920(2) 0.71013(17) 0.0312(5) Uani 1 1 d . . . . .
H12 H 0.744895 0.322929 0.712385 0.037 Uiso 1 1 calc R . . . .
C13 C 0.7702(2) 0.4963(2) 0.76633(15) 0.0292(5) Uani 1 1 d . . . . .
C14 C 0.7044(2) 0.59598(19) 0.76624(14) 0.0254(4) Uani 1 1 d . . . . .
C15 C 0.7704(2) 0.7027(2) 0.81891(15) 0.0284(5) Uani 1 1 d . . . . .
H15 H 0.729234 0.770811 0.816280 0.034 Uiso 1 1 calc R . . . .
C16 C 0.8943(2) 0.7088(2) 0.87412(16) 0.0344(5) Uani 1 1 d . . . . .
H16 H 0.937590 0.780732 0.910539 0.041 Uiso 1 1 calc R . . . .
C17 C 0.9578(2) 0.6085(3) 0.87705(17) 0.0386(6) Uani 1 1 d . . . . .
H17 H 1.042761 0.613065 0.916308 0.046 Uiso 1 1 calc R . . . .
C18 C 0.8981(2) 0.5061(2) 0.82418(17) 0.0369(6) Uani 1 1 d . . . . .
H18 H 0.942624 0.439776 0.825832 0.044 Uiso 1 1 calc R . . . .
C19 C 0.2645(2) 0.47624(18) 0.76674(15) 0.0252(4) Uani 1 1 d . . . . .
H19 H 0.239928 0.455372 0.701679 0.030 Uiso 1 1 calc R . . . .
C20 C 0.2122(2) 0.40095(19) 0.82201(16) 0.0279(5) Uani 1 1 d . . . . .
H20 H 0.155060 0.330146 0.794420 0.033 Uiso 1 1 calc R . . . .
C21 C 0.2440(2) 0.4300(2) 0.91540(16) 0.0290(5) Uani 1 1 d . . . . .
H21 H 0.207994 0.380317 0.953473 0.035 Uiso 1 1 calc R . . . .
C22 C 0.3305(2) 0.5343(2) 0.95499(15) 0.0263(4) Uani 1 1 d . . . . .
C23 C 0.3799(2) 0.60429(19) 0.89508(14) 0.0232(4) Uani 1 1 d . . . . .
C24 C 0.4673(2) 0.71127(19) 0.93159(14) 0.0246(4) Uani 1 1 d . . . . .
C25 C 0.5041(2) 0.7476(2) 1.02727(15) 0.0300(5) Uani 1 1 d . . . . .
C26 C 0.5874(3) 0.8552(2) 1.05867(17) 0.0385(6) Uani 1 1 d . . . . .
H26 H 0.616977 0.882175 1.122799 0.046 Uiso 1 1 calc R . . . .
C27 C 0.6253(3) 0.9206(2) 0.99557(17) 0.0396(6) Uani 1 1 d . . . . .
H27 H 0.680421 0.994302 1.015869 0.048 Uiso 1 1 calc R . . . .
C28 C 0.5835(2) 0.8797(2) 0.90130(16) 0.0316(5) Uani 1 1 d . . . . .
H28 H 0.609158 0.927584 0.858714 0.038 Uiso 1 1 calc R . . . .
C29 C 0.3713(2) 0.5726(2) 1.05203(16) 0.0329(5) Uani 1 1 d . . . . .
H29 H 0.339251 0.525397 1.093153 0.039 Uiso 1 1 calc R . . . .
C30 C 0.4537(2) 0.6736(2) 1.08686(16) 0.0334(5) Uani 1 1 d . . . . .
H30 H 0.478877 0.696142 1.151761 0.040 Uiso 1 1 calc R . . . .
C31 C 0.5872(2) 0.90526(19) 0.65473(14) 0.0255(4) Uani 1 1 d . . . . .
C32 C 0.6598(3) 1.0052(2) 0.62633(16) 0.0342(5) Uani 1 1 d . . . . .
H32A H 0.618316 1.012392 0.563370 0.051 Uiso 1 1 calc GR . . . .
H32B H 0.753693 0.994373 0.628374 0.051 Uiso 1 1 calc GR . . . .
H32C H 0.656326 1.076179 0.668139 0.051 Uiso 1 1 calc GR . . . .
C33 C 0.2028(4) 0.8444(4) 0.7663(3) 0.0285(9) Uani 0.833(12) 1 d . . P A 1
C34 C 0.0982(4) 0.9119(3) 0.7847(4) 0.0407(11) Uani 0.833(12) 1 d . . P A 1
H34A H 0.010098 0.866817 0.755745 0.061 Uiso 0.833(12) 1 calc GR . P A 1
H34B H 0.110269 0.984658 0.759282 0.061 Uiso 0.833(12) 1 calc GR . P A 1
H34C H 0.103582 0.929699 0.851352 0.061 Uiso 0.833(12) 1 calc GR . P A 1
C33B C 0.185(2) 0.829(2) 0.7395(17) 0.0285(9) Uani 0.167(12) 1 d D . P A 2
C34B C 0.069(2) 0.8911(17) 0.738(2) 0.0407(11) Uani 0.167(12) 1 d D . P A 2
H34D H 0.037514 0.906514 0.675491 0.061 Uiso 0.167(12) 1 calc GR . P A 2
H34E H 0.094502 0.965108 0.780442 0.061 Uiso 0.167(12) 1 calc GR . P A 2
H34F H -0.003955 0.843050 0.757267 0.061 Uiso 0.167(12) 1 calc GR . P A 2
P1 P 0.88059(6) 0.14460(5) 0.87547(5) 0.03331(14) Uani 1 1 d . . . . .
F1 F 0.9009(2) 0.27963(14) 0.91675(13) 0.0582(5) Uani 1 1 d . . . . .
F2 F 0.72234(16) 0.14264(14) 0.84662(12) 0.0515(4) Uani 1 1 d . . . . .
F3 F 0.89838(18) 0.17814(15) 0.77717(11) 0.0544(4) Uani 1 1 d . . . . .
F4 F 0.85830(16) 0.00932(13) 0.83343(12) 0.0490(4) Uani 1 1 d . . . . .
F5 F 1.03755(16) 0.14604(16) 0.90315(13) 0.0554(4) Uani 1 1 d . . . . .
F6 F 0.86116(18) 0.11355(16) 0.97346(12) 0.0585(5) Uani 1 1 d . . . . .
P2 P 0.27128(13) 0.12409(11) 0.62309(9) 0.0332(2) Uani 0.875(4) 1 d D U P B 1
F7 F 0.3116(3) 0.2580(2) 0.66662(19) 0.0516(7) Uani 0.875(4) 1 d D U P B 1
F8 F 0.1946(2) 0.15999(18) 0.53031(18) 0.0508(5) Uani 0.875(4) 1 d D U P B 1
F9 F 0.4053(3) 0.1308(3) 0.5808(2) 0.0448(7) Uani 0.875(4) 1 d D U P B 1
F10 F 0.3492(3) 0.08491(19) 0.71364(14) 0.0598(6) Uani 0.875(4) 1 d D U P B 1
F11 F 0.1380(3) 0.11943(18) 0.6644(2) 0.0652(7) Uani 0.875(4) 1 d D U P B 1
F12 F 0.2292(3) -0.00876(16) 0.57850(17) 0.0537(6) Uani 0.875(4) 1 d D U P B 1
P2B P 0.2988(11) 0.1248(9) 0.6438(7) 0.0332(2) Uani 0.125(4) 1 d D . P B 2
F7B F 0.347(3) 0.2583(14) 0.6894(16) 0.0516(7) Uani 0.125(4) 1 d D . P B 2
F8B F 0.1854(15) 0.1680(14) 0.5735(12) 0.0508(5) Uani 0.125(4) 1 d D . P B 2
F9B F 0.391(3) 0.146(3) 0.5674(17) 0.0448(7) Uani 0.125(4) 1 d D . P B 2
F10B F 0.4250(18) 0.1089(15) 0.7151(10) 0.0598(6) Uani 0.125(4) 1 d D . P B 2
F11B F 0.2067(18) 0.1132(13) 0.7173(13) 0.0652(7) Uani 0.125(4) 1 d D . P B 2
F12B F 0.2800(19) -0.0067(11) 0.6041(12) 0.0537(6) Uani 0.125(4) 1 d D . P B 2


_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
Ru1 N1 2.0835(17) . ?
Ru1 N2 2.0727(17) . ?
Ru1 N3 2.0754(17) . ?
Ru1 N4 2.0836(18) . ?
Ru1 N5 2.0460(18) . ?
Ru1 N6 2.0336(18) . ?
N1 C1 1.381(3) . ?
N1 C9 1.340(3) . ?
N2 C10 1.345(3) . ?
N2 C14 1.383(3) . ?
N3 C19 1.329(3) . ?
N3 C23 1.368(3) . ?
N4 C24 1.367(3) . ?
N4 C28 1.334(3) . ?
N5 C31 1.132(3) . ?
N6 C33 1.144(4) . ?
N6 C33B 1.142(15) . ?
C1 C2 1.415(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.370(3) . ?
C3 C4 1.407(3) . ?
C4 C5 1.355(3) . ?
C5 C6 1.420(3) . ?
C6 C7 1.404(3) . ?
C7 C8 1.363(3) . ?
C8 C9 1.410(3) . ?
C9 C10 1.468(3) . ?
C10 C11 1.410(3) . ?
C11 C12 1.361(3) . ?
C12 C13 1.402(3) . ?
C13 C14 1.420(3) . ?
C13 C18 1.418(3) . ?
C14 C15 1.407(3) . ?
C15 C16 1.373(3) . ?
C16 C17 1.414(4) . ?
C17 C18 1.353(4) . ?
C19 C20 1.403(3) . ?
C20 C21 1.361(3) . ?
C21 C22 1.406(3) . ?
C22 C23 1.405(3) . ?
C22 C29 1.429(3) . ?
C23 C24 1.426(3) . ?
C24 C25 1.405(3) . ?
C25 C26 1.403(4) . ?
C25 C30 1.434(3) . ?
C26 C27 1.366(4) . ?
C27 C28 1.397(3) . ?
C29 C30 1.347(4) . ?
C31 C32 1.457(3) . ?
C33 C34 1.451(4) . ?
C33B C34B 1.474(16) . ?
P1 F1 1.5938(17) . ?
P1 F2 1.5968(16) . ?
P1 F3 1.6018(18) . ?
P1 F4 1.5981(15) . ?
P1 F5 1.5834(17) . ?
P1 F6 1.5917(18) . ?
P2 F7 1.589(2) . ?
P2 F8 1.602(2) . ?
P2 F9 1.603(3) . ?
P2 F10 1.597(2) . ?
P2 F11 1.589(2) . ?
P2 F12 1.584(2) . ?
P2B F7B 1.599(14) . ?
P2B F8B 1.602(12) . ?
P2B F9B 1.628(15) . ?
P2B F10B 1.570(13) . ?
P2B F11B 1.574(13) . ?
P2B F12B 1.552(13) . ?

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 N4 172.15(7) . . ?
N2 Ru1 N1 77.54(7) . . ?
N2 Ru1 N3 87.52(6) . . ?
N2 Ru1 N4 100.22(7) . . ?
N3 Ru1 N1 92.81(7) . . ?
N3 Ru1 N4 79.54(7) . . ?
N5 Ru1 N1 93.30(7) . . ?
N5 Ru1 N2 93.52(7) . . ?
N5 Ru1 N3 173.88(7) . . ?
N5 Ru1 N4 94.34(7) . . ?
N6 Ru1 N1 99.31(7) . . ?
N6 Ru1 N2 174.14(7) . . ?
N6 Ru1 N3 87.70(7) . . ?
N6 Ru1 N4 82.24(7) . . ?
N6 Ru1 N5 91.59(7) . . ?
C1 N1 Ru1 128.17(14) . . ?
C9 N1 Ru1 112.78(14) . . ?
C9 N1 C1 118.30(18) . . ?
C10 N2 Ru1 112.47(14) . . ?
C10 N2 C14 118.16(18) . . ?
C14 N2 Ru1 128.34(14) . . ?
C19 N3 Ru1 129.17(15) . . ?
C19 N3 C23 117.52(18) . . ?
C23 N3 Ru1 113.31(14) . . ?
C24 N4 Ru1 113.46(14) . . ?
C28 N4 Ru1 128.89(15) . . ?
C28 N4 C24 117.56(19) . . ?
C31 N5 Ru1 175.04(17) . . ?
C33 N6 Ru1 173.2(3) . . ?
C33B N6 Ru1 165.8(12) . . ?
N1 C1 C2 119.85(19) . . ?
N1 C1 C6 121.00(19) . . ?
C2 C1 C6 119.13(19) . . ?
C3 C2 C1 120.1(2) . . ?
C2 C3 C4 120.7(2) . . ?
C5 C4 C3 120.5(2) . . ?
C4 C5 C6 120.7(2) . . ?
C5 C6 C1 118.7(2) . . ?
C7 C6 C1 118.2(2) . . ?
C7 C6 C5 123.0(2) . . ?
C8 C7 C6 119.8(2) . . ?
C7 C8 C9 119.3(2) . . ?
N1 C9 C8 122.5(2) . . ?
N1 C9 C10 115.03(18) . . ?
C8 C9 C10 122.47(19) . . ?
N2 C10 C9 114.94(18) . . ?
N2 C10 C11 122.5(2) . . ?
C11 C10 C9 122.5(2) . . ?
C12 C11 C10 119.4(2) . . ?
C11 C12 C13 119.7(2) . . ?
C12 C13 C14 118.7(2) . . ?
C12 C13 C18 122.7(2) . . ?
C18 C13 C14 118.6(2) . . ?
N2 C14 C13 120.7(2) . . ?
N2 C14 C15 119.84(19) . . ?
C15 C14 C13 119.5(2) . . ?
C16 C15 C14 120.2(2) . . ?
C15 C16 C17 120.4(2) . . ?
C18 C17 C16 120.3(2) . . ?
C17 C18 C13 121.0(2) . . ?
N3 C19 C20 123.0(2) . . ?
C21 C20 C19 119.6(2) . . ?
C20 C21 C22 119.4(2) . . ?
C21 C22 C29 124.0(2) . . ?
C23 C22 C21 117.6(2) . . ?
C23 C22 C29 118.4(2) . . ?
N3 C23 C22 122.9(2) . . ?
N3 C23 C24 117.20(18) . . ?
C22 C23 C24 119.9(2) . . ?
N4 C24 C23 116.48(19) . . ?
N4 C24 C25 123.1(2) . . ?
C25 C24 C23 120.4(2) . . ?
C24 C25 C30 118.4(2) . . ?
C26 C25 C24 117.6(2) . . ?
C26 C25 C30 123.9(2) . . ?
C27 C26 C25 119.0(2) . . ?
C26 C27 C28 120.3(2) . . ?
N4 C28 C27 122.4(2) . . ?
C30 C29 C22 121.9(2) . . ?
C29 C30 C25 120.9(2) . . ?
N5 C31 C32 178.7(2) . . ?
N6 C33 C34 177.3(4) . . ?
N6 C33B C34B 173(2) . . ?
F1 P1 F2 90.72(10) . . ?
F1 P1 F3 89.66(10) . . ?
F1 P1 F4 179.27(10) . . ?
F2 P1 F3 89.42(10) . . ?
F2 P1 F4 88.57(9) . . ?
F4 P1 F3 90.16(10) . . ?
F5 P1 F1 89.60(10) . . ?
F5 P1 F2 179.48(11) . . ?
F5 P1 F3 90.17(10) . . ?
F5 P1 F4 91.11(9) . . ?
F5 P1 F6 90.58(10) . . ?
F6 P1 F1 89.38(10) . . ?
F6 P1 F2 89.83(10) . . ?
F6 P1 F3 178.77(11) . . ?
F6 P1 F4 90.79(10) . . ?
F7 P2 F8 89.81(13) . . ?
F7 P2 F9 89.68(18) . . ?
F7 P2 F10 91.69(13) . . ?
F8 P2 F9 88.66(14) . . ?
F10 P2 F8 178.16(15) . . ?
F10 P2 F9 90.27(15) . . ?
F11 P2 F7 89.66(16) . . ?
F11 P2 F8 90.69(13) . . ?
F11 P2 F9 179.07(16) . . ?
F11 P2 F10 90.40(15) . . ?
F12 P2 F7 179.05(13) . . ?
F12 P2 F8 89.30(12) . . ?
F12 P2 F9 90.62(18) . . ?
F12 P2 F10 89.21(12) . . ?
F12 P2 F11 90.04(14) . . ?
F7B P2B F8B 87.6(10) . . ?
F7B P2B F9B 88.6(13) . . ?
F8B P2B F9B 84.5(11) . . ?
F10B P2B F7B 81.5(11) . . ?
F10B P2B F8B 168.2(11) . . ?
F10B P2B F9B 90.8(12) . . ?
F10B P2B F11B 91.2(10) . . ?
F11B P2B F7B 88.3(12) . . ?
F11B P2B F8B 92.9(10) . . ?
F11B P2B F9B 176.1(13) . . ?
F12B P2B F7B 169.5(13) . . ?
F12B P2B F8B 101.1(10) . . ?
F12B P2B F9B 86.5(13) . . ?
F12B P2B F10B 89.4(9) . . ?
F12B P2B F11B 97.0(11) . . ?

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

data_Turro_SJS-1-64
_database_code_depnum_ccdc_archive 'CCDC 2109146'
loop_
_audit_author_name
_audit_author_address
'Curtis Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-09-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ru(biq)(phen)(PPh3)(CH3CN)
_chemical_formula_moiety         'C50 H38 N5 P Ru, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C52 H41 F12 N6 P3 Ru'
_chemical_formula_weight         1171.89
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2183(5)
_cell_length_b                   13.9009(6)
_cell_length_c                   15.8262(6)
_cell_angle_alpha                101.454(2)
_cell_angle_beta                 103.216(2)
_cell_angle_gamma                91.967(2)
_cell_volume                     2555.73(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.285
_cell_measurement_theta_min      3.074
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0453 before and 0.0410 after correction.
The Ratio of minimum to maximum transmission is 0.6674.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_colour_primary    Red
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1184
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63494
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         3.001
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              fine-focus
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11429
_reflns_number_total             12678
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         12678
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+2.0687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0804
_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. Uiso/Uaniso restraints and constraints
Uanis(P2B) = Uanis(P2A)
Uanis(F8) = Uanis(F2B)
Uanis(P2A) = Uanis(P2C) = Uanis(P2B)
Uanis(F12) = Uanis(F2C)
Uanis(F10) = Uanis(F1C)
3. Rigid body (RIGU) restrains
 P2A, F7, F8, F9, F10, F11, F12, P2B, F1B, F2B, F3B, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P2A, F7, F8, F9, F10, F11, F12, P2B, F1B, F2B, F3B, F4B, F5B, F6B, P2C, F1C,
 F2C, F3C, F4C, F5C, F6C
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Same fragment restrains
{P2B, F1B, F2B, F3B, F4B, F5B, F6B} sigma for 1-2: 0.02, 1-3: 0.02
{P2C, F5C, F6C, F3C, F1C, F4C, F2C} sigma for 1-2: 0.02, 1-3: 0.02
as in
{P2A, F7, F8, F9, F10, F11, F12}
5. Others
 1*[Sof(P2A)+Sof(F7)+Sof(F8)+Sof(F9)+Sof(F10)+Sof(F11)+Sof(F12)]+1*[Sof(P2B)+
 Sof(F1B)+Sof(F2B)+Sof(F3B)+Sof(F4B)+Sof(F5B)+Sof(F6B)]+1*[Sof(P2C)+Sof(F5C)+
 Sof(F6C)+Sof(F3C)+Sof(F1C)+Sof(F4C)+Sof(F2C)]=1 with esd of 0
 Sof(P2A)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(P2B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=FVAR(2)
 Sof(P2C)=Sof(F5C)=Sof(F6C)=Sof(F3C)=Sof(F1C)=Sof(F4C)=Sof(F2C)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50)
6.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Ru1 Ru 0.76458(2) 0.29481(2) 0.30080(2) 0.01956(4) Uani 1 1 d . . . . .
P1 P 0.65391(4) 0.17753(3) 0.17921(3) 0.02033(8) Uani 1 1 d . . . . .
N1 N 0.84314(12) 0.40223(11) 0.41886(10) 0.0242(3) Uani 1 1 d . . . . .
N2 N 0.73275(12) 0.43082(10) 0.26361(10) 0.0230(3) Uani 1 1 d . . . . .
N3 N 0.79853(12) 0.17587(11) 0.36069(9) 0.0228(3) Uani 1 1 d . . . . .
N4 N 0.63422(12) 0.29564(10) 0.36520(9) 0.0210(3) Uani 1 1 d . . . . .
N5 N 0.90326(12) 0.29730(10) 0.25004(10) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.90785(15) 0.38506(14) 0.49704(12) 0.0284(4) Uani 1 1 d . . . . .
C2 C 0.98164(16) 0.30955(15) 0.49471(13) 0.0320(4) Uani 1 1 d . . . . .
H2 H 0.989942 0.273119 0.439338 0.038 Uiso 1 1 calc R U . . .
C3 C 1.04154(18) 0.28868(18) 0.57250(15) 0.0403(5) Uani 1 1 d . . . . .
H3 H 1.090321 0.236931 0.570794 0.048 Uiso 1 1 calc R U . . .
C4 C 1.03120(19) 0.3437(2) 0.65537(15) 0.0471(6) Uani 1 1 d . . . . .
H4 H 1.071023 0.327044 0.708795 0.056 Uiso 1 1 calc R U . . .
C5 C 0.96504(19) 0.4198(2) 0.65912(14) 0.0437(5) Uani 1 1 d . . . . .
H5 H 0.960260 0.457090 0.715190 0.052 Uiso 1 1 calc R U . . .
C6 C 0.90283(17) 0.44449(16) 0.58019(13) 0.0347(4) Uani 1 1 d . . . . .
C7 C 0.83709(18) 0.52535(16) 0.58027(14) 0.0378(5) Uani 1 1 d . . . . .
H7 H 0.829372 0.564277 0.634834 0.045 Uiso 1 1 calc R U . . .
C8 C 0.78447(17) 0.54775(15) 0.50188(13) 0.0337(4) Uani 1 1 d . . . . .
H8 H 0.745617 0.605747 0.501362 0.040 Uiso 1 1 calc R U . . .
C9 C 0.78817(15) 0.48399(13) 0.42138(12) 0.0261(3) Uani 1 1 d . . . . .
C10 C 0.73528(15) 0.50402(13) 0.33389(12) 0.0253(3) Uani 1 1 d . . . . .
C11 C 0.69718(16) 0.59678(13) 0.32460(14) 0.0310(4) Uani 1 1 d . . . . .
H11 H 0.695909 0.645580 0.375674 0.037 Uiso 1 1 calc R U . . .
C12 C 0.66232(17) 0.61601(14) 0.24231(15) 0.0352(4) Uani 1 1 d . . . . .
H12 H 0.632883 0.677087 0.235318 0.042 Uiso 1 1 calc R U . . .
C13 C 0.66996(17) 0.54531(15) 0.16762(14) 0.0333(4) Uani 1 1 d . . . . .
C14 C 0.70730(15) 0.45248(13) 0.18029(12) 0.0261(3) Uani 1 1 d . . . . .
C15 C 0.71843(17) 0.38214(14) 0.10607(12) 0.0306(4) Uani 1 1 d . . . . .
H15 H 0.745342 0.320392 0.113787 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6907(2) 0.40209(17) 0.02263(14) 0.0422(5) Uani 1 1 d . . . . .
H16 H 0.698968 0.354160 -0.026928 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6502(3) 0.4926(2) 0.00987(17) 0.0558(7) Uani 1 1 d . . . . .
H17 H 0.629177 0.504886 -0.048388 0.067 Uiso 1 1 calc R U . . .
C18 C 0.6411(2) 0.56263(18) 0.08026(17) 0.0495(6) Uani 1 1 d . . . . .
H18 H 0.614942 0.624160 0.070945 0.059 Uiso 1 1 calc R U . . .
C19 C 0.87865(15) 0.11378(13) 0.35451(12) 0.0270(3) Uani 1 1 d . . . . .
H19 H 0.927840 0.121849 0.317364 0.032 Uiso 1 1 calc R U . . .
C20 C 0.89297(17) 0.03739(15) 0.40053(14) 0.0327(4) Uani 1 1 d . . . . .
H20 H 0.951309 -0.005049 0.394578 0.039 Uiso 1 1 calc R U . . .
C21 C 0.82306(17) 0.02359(15) 0.45419(14) 0.0341(4) Uani 1 1 d . . . . .
H21 H 0.832171 -0.028536 0.485331 0.041 Uiso 1 1 calc R U . . .
C22 C 0.73772(16) 0.08736(14) 0.46270(12) 0.0289(4) Uani 1 1 d . . . . .
C23 C 0.72861(14) 0.16254(13) 0.41431(11) 0.0232(3) Uani 1 1 d . . . . .
C24 C 0.64167(14) 0.22784(12) 0.41804(11) 0.0227(3) Uani 1 1 d . . . . .
C25 C 0.56763(16) 0.21968(14) 0.47236(12) 0.0269(3) Uani 1 1 d . . . . .
C26 C 0.48496(16) 0.28762(15) 0.47439(13) 0.0307(4) Uani 1 1 d . . . . .
H26 H 0.434185 0.285939 0.511550 0.037 Uiso 1 1 calc R U . . .
C27 C 0.47822(16) 0.35590(14) 0.42265(13) 0.0292(4) Uani 1 1 d . . . . .
H27 H 0.422706 0.402047 0.423539 0.035 Uiso 1 1 calc R U . . .
C28 C 0.55365(15) 0.35752(13) 0.36824(12) 0.0245(3) Uani 1 1 d . . . . .
H28 H 0.547084 0.404829 0.331894 0.029 Uiso 1 1 calc R U . . .
C29 C 0.65937(18) 0.07931(15) 0.51628(13) 0.0346(4) Uani 1 1 d . . . . .
H29 H 0.664256 0.028537 0.548928 0.042 Uiso 1 1 calc R U . . .
C30 C 0.57868(18) 0.14270(16) 0.52115(13) 0.0343(4) Uani 1 1 d . . . . .
H30 H 0.528232 0.136107 0.557676 0.041 Uiso 1 1 calc R U . . .
C31 C 0.97670(15) 0.30515(13) 0.21827(12) 0.0271(3) Uani 1 1 d . . . . .
C32 C 1.06758(18) 0.31360(17) 0.17364(15) 0.0373(4) Uani 1 1 d . . . . .
H32A H 1.052058 0.264177 0.117883 0.056 Uiso 1 1 calc R U . . .
H32B H 1.139142 0.302715 0.212111 0.056 Uiso 1 1 calc R U . . .
H32C H 1.072585 0.379585 0.160945 0.056 Uiso 1 1 calc R U . . .
C33 C 0.72144(15) 0.13563(12) 0.08739(12) 0.0244(3) Uani 1 1 d . . . . .
C34 C 0.67166(16) 0.13763(14) -0.00086(12) 0.0303(4) Uani 1 1 d . . . . .
H34 H 0.597916 0.158751 -0.015892 0.036 Uiso 1 1 calc R U . . .
C35 C 0.72897(19) 0.10902(17) -0.06682(13) 0.0384(5) Uani 1 1 d . . . . .
H35 H 0.693693 0.109956 -0.126697 0.046 Uiso 1 1 calc R U . . .
C36 C 0.83692(19) 0.07915(17) -0.04624(14) 0.0399(5) Uani 1 1 d . . . . .
H36 H 0.875662 0.059709 -0.091717 0.048 Uiso 1 1 calc R U . . .
C37 C 0.88817(17) 0.07776(15) 0.04105(14) 0.0339(4) Uani 1 1 d . . . . .
H37 H 0.962357 0.057422 0.055573 0.041 Uiso 1 1 calc R U . . .
C38 C 0.83128(15) 0.10606(13) 0.10746(12) 0.0272(3) Uani 1 1 d . . . . .
H38 H 0.867291 0.105364 0.167241 0.033 Uiso 1 1 calc R U . . .
C39 C 0.61599(15) 0.06274(12) 0.21101(11) 0.0234(3) Uani 1 1 d . . . . .
C40 C 0.67724(17) -0.01971(13) 0.20055(14) 0.0312(4) Uani 1 1 d . . . . .
H40 H 0.740207 -0.018305 0.174875 0.037 Uiso 1 1 calc R U . . .
C41 C 0.6468(2) -0.10403(15) 0.22744(16) 0.0405(5) Uani 1 1 d . . . . .
H41 H 0.688897 -0.159969 0.219654 0.049 Uiso 1 1 calc R U . . .
C42 C 0.5559(2) -0.10707(15) 0.26538(16) 0.0400(5) Uani 1 1 d . . . . .
H42 H 0.535086 -0.165113 0.283078 0.048 Uiso 1 1 calc R U . . .
C43 C 0.49523(17) -0.02517(15) 0.27753(13) 0.0324(4) Uani 1 1 d . . . . .
H43 H 0.433595 -0.026627 0.304685 0.039 Uiso 1 1 calc R U . . .
C44 C 0.52438(15) 0.05934(13) 0.25002(12) 0.0262(3) Uani 1 1 d . . . . .
H44 H 0.481835 0.114975 0.257776 0.031 Uiso 1 1 calc R U . . .
C45 C 0.51241(14) 0.20372(13) 0.12495(11) 0.0230(3) Uani 1 1 d . . . . .
C46 C 0.47149(15) 0.29551(13) 0.14478(12) 0.0256(3) Uani 1 1 d . . . . .
H46 H 0.519932 0.348763 0.183944 0.031 Uiso 1 1 calc R U . . .
C47 C 0.36009(16) 0.31000(14) 0.10770(13) 0.0316(4) Uani 1 1 d . . . . .
H47 H 0.332249 0.372445 0.123025 0.038 Uiso 1 1 calc R U . . .
C48 C 0.29010(17) 0.23396(16) 0.04882(14) 0.0346(4) Uani 1 1 d . . . . .
H48 H 0.214639 0.244532 0.022607 0.042 Uiso 1 1 calc R U . . .
C49 C 0.32953(16) 0.14217(15) 0.02777(13) 0.0339(4) Uani 1 1 d . . . . .
H49 H 0.281268 0.089858 -0.012954 0.041 Uiso 1 1 calc R U . . .
C50 C 0.43954(16) 0.12681(14) 0.06624(12) 0.0292(4) Uani 1 1 d . . . . .
H50 H 0.465826 0.063380 0.052636 0.035 Uiso 1 1 calc R U . . .
P2A P 1.2028(4) 0.1269(3) 0.3203(3) 0.0342(3) Uani 0.627(3) 1 d D . P A 1
F7 F 1.2729(4) 0.1962(4) 0.2803(4) 0.0719(16) Uani 0.627(3) 1 d D . P A 1
F8 F 1.1334(5) 0.0570(3) 0.3616(4) 0.0534(8) Uani 0.627(3) 1 d D . P A 1
F9 F 1.1646(6) 0.2205(3) 0.3762(4) 0.0917(18) Uani 0.627(3) 1 d D . P A 1
F10 F 1.0931(4) 0.1260(5) 0.2426(4) 0.0581(9) Uani 0.627(3) 1 d D . P A 1
F11 F 1.2378(4) 0.0324(3) 0.2623(3) 0.0729(11) Uani 0.627(3) 1 d D . P A 1
F12 F 1.3110(5) 0.1240(5) 0.3973(4) 0.0648(7) Uani 0.627(3) 1 d D . P A 1
P2B P 1.2061(5) 0.1491(5) 0.3456(4) 0.0342(3) Uani 0.150(2) 1 d D . P B 2
F1B F 1.2716(11) 0.2340(9) 0.3200(8) 0.055(3) Uani 0.150(2) 1 d D . P B 2
F2B F 1.1301(15) 0.0661(12) 0.3675(13) 0.0534(8) Uani 0.150(2) 1 d D . P B 2
F3B F 1.1051(10) 0.2171(9) 0.3446(10) 0.069(4) Uani 0.150(2) 1 d D . P B 2
F4B F 1.1507(14) 0.1057(9) 0.2405(6) 0.081(4) Uani 0.150(2) 1 d D . P B 2
F5B F 1.2983(12) 0.0760(12) 0.3402(12) 0.119(6) Uani 0.150(2) 1 d D . P B 2
F6B F 1.2591(11) 0.1900(11) 0.4459(6) 0.095(4) Uani 0.150(2) 1 d D . P B 2
P2C P 1.1979(11) 0.1203(9) 0.3198(9) 0.0342(3) Uani 0.223(3) 1 d D . P C 3
F5C F 1.2674(12) 0.1490(11) 0.2552(10) 0.089(4) Uani 0.223(3) 1 d D . P C 3
F6C F 1.1257(13) 0.0943(12) 0.3847(10) 0.102(5) Uani 0.223(3) 1 d D . P C 3
F3C F 1.1861(15) 0.2318(8) 0.3548(9) 0.082(4) Uani 0.223(3) 1 d D . P C 3
F1C F 1.0831(12) 0.1148(14) 0.2447(11) 0.0581(9) Uani 0.223(3) 1 d D . P C 3
F4C F 1.2048(12) 0.0072(7) 0.2855(10) 0.103(4) Uani 0.223(3) 1 d D . P C 3
F2C F 1.3103(13) 0.1217(15) 0.3937(12) 0.0648(7) Uani 0.223(3) 1 d D . P C 3
P1A P 0.34991(5) 0.59767(4) 0.27356(4) 0.03390(11) Uani 1 1 d . . . . .
F1 F 0.45197(12) 0.68100(10) 0.31409(10) 0.0512(4) Uani 1 1 d . . . . .
F2 F 0.27599(13) 0.65878(12) 0.33130(12) 0.0624(4) Uani 1 1 d . . . . .
F3 F 0.24832(15) 0.51436(14) 0.23330(14) 0.0840(6) Uani 1 1 d . . . . .
F4 F 0.42468(13) 0.53429(13) 0.21644(12) 0.0701(5) Uani 1 1 d . . . . .
F5 F 0.3965(2) 0.54527(13) 0.35242(13) 0.0841(6) Uani 1 1 d . . . . .
F6 F 0.3055(2) 0.65090(19) 0.19484(13) 0.0984(7) Uani 1 1 d . . . . .
N1S N 0.9271(4) -0.1303(4) 0.1904(3) 0.1336(17) Uani 1 1 d . . . . .
C1S C 1.0125(4) -0.1520(4) 0.2179(4) 0.1020(15) Uani 1 1 d . . . . .
C2S C 1.1244(4) -0.1783(4) 0.2575(4) 0.1129(17) Uani 1 1 d . . . . .
H2SA H 1.139413 -0.240544 0.222178 0.169 Uiso 1 1 calc R U . . .
H2SB H 1.127691 -0.185695 0.318268 0.169 Uiso 1 1 calc R U . . .
H2SC H 1.181168 -0.126281 0.258463 0.169 Uiso 1 1 calc R U . . .


_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
Ru1 P1 2.3669(5) . ?
Ru1 N1 2.1484(14) . ?
Ru1 N2 2.1118(14) . ?
Ru1 N3 2.0721(14) . ?
Ru1 N4 2.0772(14) . ?
Ru1 N5 2.0365(15) . ?
P1 C33 1.8376(17) . ?
P1 C39 1.8409(17) . ?
P1 C45 1.8297(17) . ?
N1 C1 1.377(2) . ?
N1 C9 1.338(2) . ?
N2 C10 1.344(2) . ?
N2 C14 1.379(2) . ?
N3 C19 1.335(2) . ?
N3 C23 1.367(2) . ?
N4 C24 1.371(2) . ?
N4 C28 1.332(2) . ?
N5 C31 1.136(2) . ?
C1 C2 1.407(3) . ?
C1 C6 1.424(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.354(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(3) . ?
C6 C7 1.404(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.411(3) . ?
C9 C10 1.473(3) . ?
C10 C11 1.409(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(3) . ?
C13 C14 1.419(3) . ?
C13 C18 1.417(3) . ?
C14 C15 1.407(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.354(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.397(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(3) . ?
C22 C23 1.406(2) . ?
C22 C29 1.432(3) . ?
C23 C24 1.425(2) . ?
C24 C25 1.399(2) . ?
C25 C26 1.408(3) . ?
C25 C30 1.432(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.364(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.350(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.459(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.396(3) . ?
C33 C38 1.402(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(2) . ?
C39 C44 1.400(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(2) . ?
C45 C50 1.400(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(3) . ?
C50 H50 0.9500 . ?
P2A F7 1.580(5) . ?
P2A F8 1.593(5) . ?
P2A F9 1.570(5) . ?
P2A F10 1.596(4) . ?
P2A F11 1.579(5) . ?
P2A F12 1.588(4) . ?
P2B F1B 1.572(9) . ?
P2B F2B 1.595(10) . ?
P2B F3B 1.579(9) . ?
P2B F4B 1.626(9) . ?
P2B F5B 1.549(9) . ?
P2B F6B 1.552(9) . ?
P2C F5C 1.570(11) . ?
P2C F6C 1.581(11) . ?
P2C F3C 1.563(11) . ?
P2C F1C 1.606(11) . ?
P2C F4C 1.569(11) . ?
P2C F2C 1.584(11) . ?
P1A F1 1.5963(14) . ?
P1A F2 1.5793(15) . ?
P1A F3 1.5920(16) . ?
P1A F4 1.5951(15) . ?
P1A F5 1.5736(18) . ?
P1A F6 1.5745(19) . ?
N1S C1S 1.111(5) . ?
C1S C2S 1.458(6) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 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 Ru1 P1 171.52(4) . . ?
N2 Ru1 P1 103.64(4) . . ?
N2 Ru1 N1 76.28(6) . . ?
N3 Ru1 P1 85.23(4) . . ?
N3 Ru1 N1 94.12(6) . . ?
N3 Ru1 N2 169.52(6) . . ?
N3 Ru1 N4 79.60(6) . . ?
N4 Ru1 P1 89.61(4) . . ?
N4 Ru1 N1 81.96(5) . . ?
N4 Ru1 N2 94.71(5) . . ?
N5 Ru1 P1 95.42(4) . . ?
N5 Ru1 N1 93.05(6) . . ?
N5 Ru1 N2 86.91(6) . . ?
N5 Ru1 N3 97.91(6) . . ?
N5 Ru1 N4 174.21(6) . . ?
C33 P1 Ru1 115.47(6) . . ?
C33 P1 C39 103.67(8) . . ?
C39 P1 Ru1 112.46(6) . . ?
C45 P1 Ru1 119.79(6) . . ?
C45 P1 C33 104.51(8) . . ?
C45 P1 C39 98.56(8) . . ?
C1 N1 Ru1 127.33(12) . . ?
C9 N1 Ru1 109.69(12) . . ?
C9 N1 C1 118.66(16) . . ?
C10 N2 Ru1 112.22(11) . . ?
C10 N2 C14 118.02(15) . . ?
C14 N2 Ru1 129.73(12) . . ?
C19 N3 Ru1 128.88(12) . . ?
C19 N3 C23 117.62(15) . . ?
C23 N3 Ru1 113.49(11) . . ?
C24 N4 Ru1 113.10(11) . . ?
C28 N4 Ru1 129.14(12) . . ?
C28 N4 C24 117.43(14) . . ?
C31 N5 Ru1 173.94(15) . . ?
N1 C1 C2 119.74(17) . . ?
N1 C1 C6 120.62(18) . . ?
C2 C1 C6 119.62(18) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 118.6(2) . . ?
C7 C6 C1 118.46(18) . . ?
C7 C6 C5 123.0(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.73(19) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
N1 C9 C8 122.41(18) . . ?
N1 C9 C10 114.92(15) . . ?
C8 C9 C10 122.64(17) . . ?
N2 C10 C9 115.82(15) . . ?
N2 C10 C11 122.35(17) . . ?
C11 C10 C9 121.68(17) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.64(18) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.70(18) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 118.45(18) . . ?
C12 C13 C18 122.66(19) . . ?
C18 C13 C14 118.9(2) . . ?
N2 C14 C13 121.11(17) . . ?
N2 C14 C15 120.05(16) . . ?
C15 C14 C13 118.85(17) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.49(19) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.9(2) . . ?
C17 C18 H18 119.6 . . ?
N3 C19 H19 118.7 . . ?
N3 C19 C20 122.54(17) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.08(18) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.23(17) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 117.38(17) . . ?
C21 C22 C29 123.98(17) . . ?
C23 C22 C29 118.63(17) . . ?
N3 C23 C22 123.14(16) . . ?
N3 C23 C24 116.74(15) . . ?
C22 C23 C24 120.10(16) . . ?
N4 C24 C23 116.71(15) . . ?
N4 C24 C25 123.17(16) . . ?
C25 C24 C23 120.11(16) . . ?
C24 C25 C26 117.33(16) . . ?
C24 C25 C30 118.76(17) . . ?
C26 C25 C30 123.90(17) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.57(17) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.58(17) . . ?
C28 C27 H27 120.2 . . ?
N4 C28 C27 122.88(16) . . ?
N4 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C22 C29 H29 119.5 . . ?
C30 C29 C22 121.07(17) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.29(17) . . ?
C29 C30 H30 119.4 . . ?
N5 C31 C32 177.5(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P1 123.24(14) . . ?
C34 C33 C38 118.17(16) . . ?
C38 C33 P1 118.46(14) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.58(18) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.66(19) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.59(18) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.11(18) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.87(18) . . ?
C37 C38 H38 119.6 . . ?
C40 C39 P1 122.55(13) . . ?
C40 C39 C44 118.73(16) . . ?
C44 C39 P1 118.69(13) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.45(18) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.51(19) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.76(18) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.15(18) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.40(17) . . ?
C43 C44 H44 119.8 . . ?
C46 C45 P1 122.38(13) . . ?
C46 C45 C50 118.54(16) . . ?
C50 C45 P1 118.90(13) . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.53(17) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.15(18) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.15(18) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.84(18) . . ?
C50 C49 H49 120.1 . . ?
C45 C50 H50 119.6 . . ?
C49 C50 C45 120.74(17) . . ?
C49 C50 H50 119.6 . . ?
F7 P2A F8 179.3(4) . . ?
F7 P2A F10 91.3(3) . . ?
F7 P2A F12 90.1(3) . . ?
F8 P2A F10 89.4(3) . . ?
F9 P2A F7 89.4(3) . . ?
F9 P2A F8 90.6(3) . . ?
F9 P2A F10 89.1(3) . . ?
F9 P2A F11 178.4(4) . . ?
F9 P2A F12 92.2(4) . . ?
F11 P2A F7 90.9(3) . . ?
F11 P2A F8 89.1(3) . . ?
F11 P2A F10 89.3(3) . . ?
F11 P2A F12 89.3(3) . . ?
F12 P2A F8 89.2(3) . . ?
F12 P2A F10 178.1(4) . . ?
F1B P2B F2B 175.2(9) . . ?
F1B P2B F3B 87.1(6) . . ?
F1B P2B F4B 89.0(6) . . ?
F2B P2B F4B 88.6(7) . . ?
F3B P2B F2B 88.7(8) . . ?
F3B P2B F4B 87.2(7) . . ?
F5B P2B F1B 95.2(7) . . ?
F5B P2B F2B 88.8(8) . . ?
F5B P2B F3B 175.2(10) . . ?
F5B P2B F4B 88.6(8) . . ?
F5B P2B F6B 91.2(8) . . ?
F6B P2B F1B 91.2(6) . . ?
F6B P2B F2B 91.2(7) . . ?
F6B P2B F3B 93.0(8) . . ?
F6B P2B F4B 179.7(8) . . ?
F5C P2C F6C 178.2(10) . . ?
F5C P2C F1C 90.1(8) . . ?
F5C P2C F2C 90.8(8) . . ?
F6C P2C F1C 89.0(8) . . ?
F6C P2C F2C 90.2(8) . . ?
F3C P2C F5C 89.6(8) . . ?
F3C P2C F6C 88.9(8) . . ?
F3C P2C F1C 89.7(8) . . ?
F3C P2C F4C 177.6(10) . . ?
F3C P2C F2C 92.1(9) . . ?
F4C P2C F5C 92.5(8) . . ?
F4C P2C F6C 89.1(8) . . ?
F4C P2C F1C 89.1(8) . . ?
F4C P2C F2C 89.1(8) . . ?
F2C P2C F1C 178.0(11) . . ?
F2 P1A F1 90.07(8) . . ?
F2 P1A F3 89.98(9) . . ?
F2 P1A F4 178.83(11) . . ?
F3 P1A F1 179.85(14) . . ?
F3 P1A F4 89.59(9) . . ?
F4 P1A F1 90.36(8) . . ?
F5 P1A F1 89.06(10) . . ?
F5 P1A F2 89.33(11) . . ?
F5 P1A F3 90.79(13) . . ?
F5 P1A F4 89.59(12) . . ?
F5 P1A F6 178.98(14) . . ?
F6 P1A F1 90.03(12) . . ?
F6 P1A F2 91.13(12) . . ?
F6 P1A F3 90.12(14) . . ?
F6 P1A F4 89.96(12) . . ?
N1S C1S C2S 177.7(6) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C33 C34 -127.30(14) . . . . ?
Ru1 P1 C33 C38 48.50(15) . . . . ?
Ru1 P1 C39 C40 -96.09(16) . . . . ?
Ru1 P1 C39 C44 81.66(14) . . . . ?
Ru1 P1 C45 C46 8.36(17) . . . . ?
Ru1 P1 C45 C50 -166.77(12) . . . . ?
Ru1 N1 C1 C2 36.9(2) . . . . ?
Ru1 N1 C1 C6 -144.58(14) . . . . ?
Ru1 N1 C9 C8 151.57(15) . . . . ?
Ru1 N1 C9 C10 -30.42(17) . . . . ?
Ru1 N2 C10 C9 15.87(18) . . . . ?
Ru1 N2 C10 C11 -168.49(14) . . . . ?
Ru1 N2 C14 C13 169.20(13) . . . . ?
Ru1 N2 C14 C15 -10.9(2) . . . . ?
Ru1 N3 C19 C20 178.68(14) . . . . ?
Ru1 N3 C23 C22 -178.87(14) . . . . ?
Ru1 N3 C23 C24 2.66(19) . . . . ?
Ru1 N4 C24 C23 -5.75(18) . . . . ?
Ru1 N4 C24 C25 175.55(14) . . . . ?
Ru1 N4 C28 C27 -172.60(13) . . . . ?
P1 C33 C34 C35 177.16(16) . . . . ?
P1 C33 C38 C37 -177.21(15) . . . . ?
P1 C39 C40 C41 178.53(17) . . . . ?
P1 C39 C44 C43 -178.00(14) . . . . ?
P1 C45 C46 C47 -174.43(14) . . . . ?
P1 C45 C50 C49 176.21(15) . . . . ?
N1 C1 C2 C3 -176.41(17) . . . . ?
N1 C1 C6 C5 175.73(17) . . . . ?
N1 C1 C6 C7 -4.7(3) . . . . ?
N1 C9 C10 N2 10.5(2) . . . . ?
N1 C9 C10 C11 -165.22(16) . . . . ?
N2 C10 C11 C12 -3.8(3) . . . . ?
N2 C14 C15 C16 178.40(19) . . . . ?
N3 C19 C20 C21 0.3(3) . . . . ?
N3 C23 C24 N4 2.1(2) . . . . ?
N3 C23 C24 C25 -179.15(16) . . . . ?
N4 C24 C25 C26 -2.5(3) . . . . ?
N4 C24 C25 C30 176.48(17) . . . . ?
C1 N1 C9 C8 -6.8(3) . . . . ?
C1 N1 C9 C10 171.21(15) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C1 C6 C7 C8 -3.1(3) . . . . ?
C2 C1 C6 C5 -5.8(3) . . . . ?
C2 C1 C6 C7 173.77(17) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C4 C5 C6 C1 2.5(3) . . . . ?
C4 C5 C6 C7 -177.0(2) . . . . ?
C5 C6 C7 C8 176.46(19) . . . . ?
C6 C1 C2 C3 5.1(3) . . . . ?
C6 C7 C8 C9 5.8(3) . . . . ?
C7 C8 C9 N1 -0.9(3) . . . . ?
C7 C8 C9 C10 -178.79(17) . . . . ?
C8 C9 C10 N2 -171.54(16) . . . . ?
C8 C9 C10 C11 12.8(3) . . . . ?
C9 N1 C1 C2 -168.95(16) . . . . ?
C9 N1 C1 C6 9.5(2) . . . . ?
C9 C10 C11 C12 171.59(17) . . . . ?
C10 N2 C14 C13 -8.4(2) . . . . ?
C10 N2 C14 C15 171.43(17) . . . . ?
C10 C11 C12 C13 -3.3(3) . . . . ?
C11 C12 C13 C14 4.2(3) . . . . ?
C11 C12 C13 C18 -176.4(2) . . . . ?
C12 C13 C14 N2 1.7(3) . . . . ?
C12 C13 C14 C15 -178.13(18) . . . . ?
C12 C13 C18 C17 179.6(2) . . . . ?
C13 C14 C15 C16 -1.8(3) . . . . ?
C14 N2 C10 C9 -166.11(15) . . . . ?
C14 N2 C10 C11 9.5(2) . . . . ?
C14 C13 C18 C17 -0.9(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C18 1.9(4) . . . . ?
C16 C17 C18 C13 -1.2(4) . . . . ?
C18 C13 C14 N2 -177.78(19) . . . . ?
C18 C13 C14 C15 2.4(3) . . . . ?
C19 N3 C23 C22 0.2(3) . . . . ?
C19 N3 C23 C24 -178.28(15) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C20 C21 C22 C29 179.5(2) . . . . ?
C21 C22 C23 N3 -0.3(3) . . . . ?
C21 C22 C23 C24 178.14(17) . . . . ?
C21 C22 C29 C30 -179.5(2) . . . . ?
C22 C23 C24 N4 -176.41(16) . . . . ?
C22 C23 C24 C25 2.3(3) . . . . ?
C22 C29 C30 C25 0.6(3) . . . . ?
C23 N3 C19 C20 -0.2(3) . . . . ?
C23 C22 C29 C30 -0.5(3) . . . . ?
C23 C24 C25 C26 178.81(16) . . . . ?
C23 C24 C25 C30 -2.2(3) . . . . ?
C24 N4 C28 C27 0.2(3) . . . . ?
C24 C25 C26 C27 1.7(3) . . . . ?
C24 C25 C30 C29 0.7(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C25 C30 C29 179.7(2) . . . . ?
C26 C27 C28 N4 -1.0(3) . . . . ?
C28 N4 C24 C23 -179.71(15) . . . . ?
C28 N4 C24 C25 1.6(2) . . . . ?
C29 C22 C23 N3 -179.40(17) . . . . ?
C29 C22 C23 C24 -1.0(3) . . . . ?
C30 C25 C26 C27 -177.28(19) . . . . ?
C33 P1 C39 C40 29.31(18) . . . . ?
C33 P1 C39 C44 -152.93(14) . . . . ?
C33 P1 C45 C46 -122.94(15) . . . . ?
C33 P1 C45 C50 61.94(16) . . . . ?
C33 C34 C35 C36 -0.8(3) . . . . ?
C34 C33 C38 C37 -1.2(3) . . . . ?
C34 C35 C36 C37 0.0(3) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C33 0.5(3) . . . . ?
C38 C33 C34 C35 1.3(3) . . . . ?
C39 P1 C33 C34 109.24(16) . . . . ?
C39 P1 C33 C38 -74.95(15) . . . . ?
C39 P1 C45 C46 130.45(15) . . . . ?
C39 P1 C45 C50 -44.67(16) . . . . ?
C39 C40 C41 C42 -0.4(3) . . . . ?
C40 C39 C44 C43 -0.2(3) . . . . ?
C40 C41 C42 C43 -0.6(4) . . . . ?
C41 C42 C43 C44 1.2(3) . . . . ?
C42 C43 C44 C39 -0.9(3) . . . . ?
C44 C39 C40 C41 0.8(3) . . . . ?
C45 P1 C33 C34 6.46(17) . . . . ?
C45 P1 C33 C38 -177.73(14) . . . . ?
C45 P1 C39 C40 136.61(16) . . . . ?
C45 P1 C39 C44 -45.63(15) . . . . ?
C45 C46 C47 C48 -1.9(3) . . . . ?
C46 C45 C50 C49 0.9(3) . . . . ?
C46 C47 C48 C49 1.4(3) . . . . ?
C47 C48 C49 C50 0.2(3) . . . . ?
C48 C49 C50 C45 -1.3(3) . . . . ?
C50 C45 C46 C47 0.7(3) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and approx. 12 electrons were 
found in a volume of 168Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.25[C4H10O] per Asymmetric Unit 
which account for 21 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 168 12 '0.5 Diethylether'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_Turro_SJS-1-64      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: Reflections blocked by Beamstop.
;
# end Validation Reply Form
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Turro_SJS-2-153
_database_code_depnum_ccdc_archive 'CCDC 2108925'
loop_
_audit_author_name
_audit_author_address
'Curtis Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-09-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ru(biq)(phen)(py)(CH3CN)
_chemical_formula_moiety         'C37 H28 N6 Ru, 2(F6 P1)'
_chemical_formula_sum            'C37 H28 F12 N6 P2 Ru'
_chemical_formula_weight         947.66
_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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7106(3)
_cell_length_b                   12.0600(3)
_cell_length_c                   17.6215(4)
_cell_angle_alpha                109.8470(10)
_cell_angle_beta                 92.8750(10)
_cell_angle_gamma                103.8350(10)
_cell_volume                     2057.24(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      74.934
_cell_measurement_theta_min      4.732
_shelx_estimated_absorpt_T_max   0.732
_shelx_estimated_absorpt_T_min   0.391
_exptl_absorpt_coefficient_mu    4.629
_exptl_absorpt_correction_T_max  0.1738
_exptl_absorpt_correction_T_min  0.0604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0897 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.3475.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_colour_primary    Red
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Blade
_exptl_crystal_F_000             948
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.0530
1.00 0.00 1.00 0.0700
1.00 1.00 1.00 0.0510
-1.00 0.00 0.00 0.0620
1.00 0.00 0.00 0.0580
-1.00 0.00 1.00 0.0960
1.00 0.00 -1.00 0.0780
0.00 -1.00 -1.00 0.0610
1.00 -1.00 0.00 0.0650
0.00 1.00 0.00 0.0350
0.00 -1.00 0.00 0.0350
-1.00 2.00 -1.00 0.0270
1.00 -2.00 1.00 0.0630
1.00 -1.00 -2.00 0.0740
2.00 -1.00 -1.00 0.0650
0.00 0.00 1.00 0.1000
0.00 0.00 -1.00 0.0840
2.00 1.00 -2.00 0.0700

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54578
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.926
_diffrn_reflns_theta_min         2.694
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mus'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7950
_reflns_number_total             8374
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         8374
_refine_ls_number_restraints     526
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.070
_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)+(0.0717P)²+1.0650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1114
_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. Uiso/Uaniso restraints and constraints
Uanis(P2) = Uanis(P2B)
Uanis(P2B) = Uanis(P2C) = Uanis(P2)
Uanis(P1) = Uanis(P1B)
3. Rigid body (RIGU) restrains
 P2, F7, F8, F9, F10, F11, F12, P2B, F7B, F8B, F9B, F10B, F11B, F12B, P2C, F7C,
  F8C, F9C, F10C, F11C, F12C
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P1, F1, F2, F3, F4, F5, F6, F1B, F3B, F4B, F5B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P1B, F1B, F2B, F3B, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Same fragment restrains
{P1, F4, F3, F2, F1, F6, F5} sigma for 1-2: 0.02, 1-3: 0.02
as in
{P2, F7, F8, F9, F10, F11, F12}
{P1, F4, F3, F2, F1, F6, F5} sigma for 1-2: 0.02, 1-3: 0.02
as in
{P2B, F7B, F8B, F9B, F10B, F11B, F12B}
{P1, F2, F1, F4, F3, F6, F5} sigma for 1-2: 0.02, 1-3: 0.02
as in
{P2C, F7C, F8C, F9C, F10C, F11C, F12C}
{P1, F2, F3, F4, F1, F6, F5} sigma for 1-2: 0.02, 1-3: 0.02
as in
{P1B, F1B, F2B, F3B, F4B, F5B, F6B}
5. Others
 1*[Sof(P2B)+Sof(F7B)+Sof(F8B)+Sof(F9B)+Sof(F10B)+Sof(F11B)+Sof(F12B)]+1*
 [Sof(P2)+Sof(F7)+Sof(F8)+Sof(F9)+Sof(F10)+Sof(F11)+Sof(F12)]+1*[Sof(P2C)+
 Sof(F7C)+Sof(F8C)+Sof(F9C)+Sof(F10C)+Sof(F11C)+Sof(F12C)]=1 with esd of 0
 Sof(P2C)=Sof(F7C)=Sof(F8C)=Sof(F9C)=Sof(F10C)=Sof(F11C)=Sof(F12C)=FVAR(1)
 Sof(P2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(P2B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=FVAR(3)
 Sof(P1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(4)
 Sof(P1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F1)=Sof(F6)=Sof(F5)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
6.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Ru1 Ru 0.56405(2) 0.50716(2) 0.76509(2) 0.04431(8) Uani 1 1 d . . . . .
N1 N 0.5069(2) 0.3304(2) 0.76860(16) 0.0532(5) Uani 1 1 d . . . . .
N2 N 0.4859(2) 0.5375(2) 0.87415(15) 0.0564(5) Uani 1 1 d . . . . .
N3 N 0.6185(2) 0.46138(18) 0.64950(13) 0.0455(4) Uani 1 1 d . . . . .
N4 N 0.3843(2) 0.45085(19) 0.69364(13) 0.0454(4) Uani 1 1 d . . . . .
N5 N 0.5946(2) 0.68370(19) 0.76204(12) 0.0445(4) Uani 1 1 d . . . . .
N6 N 0.7493(2) 0.5506(2) 0.82495(14) 0.0496(5) Uani 1 1 d . . . . .
C1 C 0.5246(3) 0.2250(3) 0.71356(19) 0.0576(6) Uani 1 1 d . . . . .
C2 C 0.6332(3) 0.2297(3) 0.6728(2) 0.0608(7) Uani 1 1 d . . . . .
H2 H 0.697840 0.305244 0.686104 0.073 Uiso 1 1 calc R U . . .
C3 C 0.6475(4) 0.1267(3) 0.6141(2) 0.0744(9) Uani 1 1 d . . . . .
H3 H 0.721665 0.131239 0.586679 0.089 Uiso 1 1 calc R U . . .
C4 C 0.5522(5) 0.0135(3) 0.5941(2) 0.0851(12) Uani 1 1 d . . . . .
H4 H 0.560383 -0.056844 0.551412 0.102 Uiso 1 1 calc R U . . .
C5 C 0.4500(5) 0.0051(3) 0.6351(3) 0.0861(12) Uani 1 1 d . . . . .
H5 H 0.387899 -0.071943 0.621984 0.103 Uiso 1 1 calc R U . . .
C6 C 0.4336(3) 0.1087(3) 0.6972(2) 0.0715(9) Uani 1 1 d . . . . .
C7 C 0.3333(4) 0.1044(4) 0.7460(3) 0.0868(12) Uani 1 1 d . . . . .
H7 H 0.270789 0.028688 0.736618 0.104 Uiso 1 1 calc R U . . .
C8 C 0.3252(3) 0.2072(4) 0.8062(3) 0.0815(11) Uani 1 1 d . . . . .
H8 H 0.261147 0.202977 0.841255 0.098 Uiso 1 1 calc R U . . .
C9 C 0.4134(3) 0.3210(3) 0.8163(2) 0.0627(7) Uani 1 1 d . . . . .
C10 C 0.4072(3) 0.4364(3) 0.8780(2) 0.0645(8) Uani 1 1 d . . . . .
C11 C 0.3234(4) 0.4401(5) 0.9383(3) 0.0868(12) Uani 1 1 d . . . . .
H11 H 0.271426 0.366059 0.940824 0.104 Uiso 1 1 calc R U . . .
C12 C 0.3178(5) 0.5477(5) 0.9912(3) 0.0962(15) Uani 1 1 d . . . . .
H12 H 0.255855 0.550496 1.028123 0.115 Uiso 1 1 calc R U . . .
C13 C 0.4028(5) 0.6563(5) 0.9926(2) 0.0879(13) Uani 1 1 d . . . . .
C14 C 0.4931(4) 0.6490(3) 0.93522(18) 0.0671(8) Uani 1 1 d . . . . .
C15 C 0.5899(4) 0.7535(3) 0.94231(19) 0.0754(9) Uani 1 1 d . . . . .
H15 H 0.654596 0.747501 0.907277 0.090 Uiso 1 1 calc R U . . .
C16 C 0.5929(6) 0.8660(5) 0.9999(2) 0.1025(15) Uani 1 1 d . . . . .
H16 H 0.659515 0.937009 1.004666 0.123 Uiso 1 1 calc R U . . .
C17 C 0.4960(8) 0.8745(6) 1.0517(3) 0.125(2) Uani 1 1 d . . . . .
H17 H 0.492890 0.952507 1.087924 0.150 Uiso 1 1 calc R U . . .
C18 C 0.4094(7) 0.7742(6) 1.0501(3) 0.114(2) Uani 1 1 d . . . . .
H18 H 0.349907 0.781382 1.088574 0.137 Uiso 1 1 calc R U . . .
C19 C 0.7371(3) 0.4737(2) 0.62806(18) 0.0526(6) Uani 1 1 d . . . . .
H19 H 0.810027 0.513116 0.669697 0.063 Uiso 1 1 calc R U . . .
C20 C 0.7590(3) 0.4309(3) 0.5467(2) 0.0600(7) Uani 1 1 d . . . . .
H20 H 0.845253 0.441152 0.534049 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6561(3) 0.3745(2) 0.48573(18) 0.0594(7) Uani 1 1 d . . . . .
H21 H 0.669822 0.343442 0.430505 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5297(3) 0.3629(2) 0.50551(17) 0.0540(6) Uani 1 1 d . . . . .
C23 C 0.5160(3) 0.4090(2) 0.58838(16) 0.0465(5) Uani 1 1 d . . . . .
C24 C 0.3892(3) 0.4018(2) 0.61185(16) 0.0466(5) Uani 1 1 d . . . . .
C25 C 0.2790(3) 0.3480(2) 0.55240(18) 0.0545(6) Uani 1 1 d . . . . .
C26 C 0.1574(3) 0.3441(3) 0.5792(2) 0.0626(7) Uani 1 1 d . . . . .
H26 H 0.079971 0.308457 0.541042 0.075 Uiso 1 1 calc R U . . .
C27 C 0.1516(3) 0.3920(3) 0.6607(2) 0.0624(7) Uani 1 1 d . . . . .
H27 H 0.069826 0.388865 0.679604 0.075 Uiso 1 1 calc R U . . .
C28 C 0.2659(3) 0.4457(3) 0.71613(18) 0.0537(6) Uani 1 1 d . . . . .
H28 H 0.259653 0.480261 0.772452 0.064 Uiso 1 1 calc R U . . .
C29 C 0.4160(4) 0.3080(3) 0.44651(18) 0.0623(7) Uani 1 1 d . . . . .
H29 H 0.424701 0.276030 0.390405 0.075 Uiso 1 1 calc R U . . .
C30 C 0.2958(3) 0.3000(3) 0.46813(19) 0.0624(7) Uani 1 1 d . . . . .
H30 H 0.221783 0.262357 0.427249 0.075 Uiso 1 1 calc R U . . .
C31 C 0.4952(3) 0.7356(2) 0.76605(15) 0.0491(5) Uani 1 1 d . . . . .
H31 H 0.411231 0.689451 0.768608 0.059 Uiso 1 1 calc R U . . .
C32 C 0.5107(3) 0.8528(2) 0.76658(17) 0.0533(6) Uani 1 1 d . . . . .
H32 H 0.438214 0.885779 0.768541 0.064 Uiso 1 1 calc R U . . .
C33 C 0.6326(3) 0.9217(2) 0.76422(17) 0.0546(6) Uani 1 1 d . . . . .
H33 H 0.645864 1.003316 0.765944 0.065 Uiso 1 1 calc R U . . .
C34 C 0.7347(3) 0.8694(2) 0.75929(17) 0.0533(6) Uani 1 1 d . . . . .
H34 H 0.819428 0.914465 0.757166 0.064 Uiso 1 1 calc R U . . .
C35 C 0.7124(3) 0.7510(2) 0.75749(16) 0.0491(5) Uani 1 1 d . . . . .
H35 H 0.783024 0.715239 0.752851 0.059 Uiso 1 1 calc R U . . .
C36 C 0.8504(4) 0.5755(3) 0.8549(2) 0.0650(7) Uani 1 1 d . . . . .
C37 C 0.9851(4) 0.6074(4) 0.8934(3) 0.0892(12) Uani 1 1 d . . . . .
H37A H 1.042859 0.652124 0.865785 0.134 Uiso 1 1 calc R U . . .
H37B H 1.009276 0.532318 0.889282 0.134 Uiso 1 1 calc R U . . .
H37C H 0.993292 0.658966 0.951014 0.134 Uiso 1 1 calc R U . . .
P2 P 0.9326(5) 0.2428(3) 0.8378(2) 0.0748(6) Uani 0.409(3) 1 d D . P A 1
F7 F 0.8261(7) 0.3132(6) 0.8332(4) 0.105(2) Uani 0.409(3) 1 d D . P A 1
F8 F 0.8707(7) 0.1378(6) 0.7513(4) 0.0975(19) Uani 0.409(3) 1 d D . P A 1
F9 F 1.0404(7) 0.1712(9) 0.8406(7) 0.129(3) Uani 0.409(3) 1 d D . P A 1
F10 F 1.0006(7) 0.3450(6) 0.9211(3) 0.0876(16) Uani 0.409(3) 1 d D . P A 1
F11 F 1.0254(10) 0.3169(8) 0.7954(5) 0.129(3) Uani 0.409(3) 1 d D . P A 1
F12 F 0.8468(9) 0.1660(8) 0.8826(6) 0.103(3) Uani 0.409(3) 1 d D . P A 1
P2B P 0.9615(5) 0.2207(4) 0.8578(3) 0.0748(6) Uani 0.286(2) 1 d D . P B 2
F7B F 0.9234(12) 0.3392(9) 0.9177(6) 0.075(2) Uani 0.286(2) 1 d D . P B 2
F8B F 0.8474(8) 0.1976(12) 0.7907(6) 0.115(4) Uani 0.286(2) 1 d D . P B 2
F9B F 0.9990(8) 0.1058(7) 0.7982(6) 0.101(3) Uani 0.286(2) 1 d D . P B 2
F10B F 1.0745(6) 0.2404(7) 0.9259(5) 0.0749(16) Uani 0.286(2) 1 d D . P B 2
F11B F 1.0575(8) 0.3055(9) 0.8234(6) 0.081(2) Uani 0.286(2) 1 d D . P B 2
F12B F 0.8649(10) 0.1355(10) 0.8939(7) 0.095(3) Uani 0.286(2) 1 d D . P B 2
P2C P 0.9636(5) 0.2713(4) 0.8204(3) 0.0748(6) Uani 0.305(2) 1 d D . P C 3
F7C F 0.9164(15) 0.3559(12) 0.8996(8) 0.124(5) Uani 0.305(2) 1 d D . P C 3
F8C F 0.9063(8) 0.3244(9) 0.7653(6) 0.110(3) Uani 0.305(2) 1 d D . P C 3
F9C F 1.0245(13) 0.1875(11) 0.7524(7) 0.160(5) Uani 0.305(2) 1 d D . P C 3
F10C F 1.0284(13) 0.2229(15) 0.8857(9) 0.159(6) Uani 0.305(2) 1 d D . P C 3
F11C F 1.0932(8) 0.3784(10) 0.8383(6) 0.116(3) Uani 0.305(2) 1 d D . P C 3
F12C F 0.8373(11) 0.1664(11) 0.8085(10) 0.147(5) Uani 0.305(2) 1 d D . P C 3
P1 P 0.09222(8) 0.73105(8) 0.68030(7) 0.0584(3) Uani 0.917(2) 1 d D . P D 1
F2 F 0.0353(3) 0.6174(3) 0.59874(18) 0.1256(13) Uani 0.917(2) 1 d D . P D 1
F3 F 0.2097(3) 0.6775(4) 0.6871(2) 0.1160(11) Uani 0.917(2) 1 d D . P D 1
F4 F 0.1527(5) 0.8445(3) 0.7605(2) 0.1581(19) Uani 0.917(2) 1 d D . P D 1
F1 F -0.0274(4) 0.7773(6) 0.6669(4) 0.174(2) Uani 0.917(2) 1 d D . P D 1
F6 F 0.0139(2) 0.6596(3) 0.73097(16) 0.0880(8) Uani 0.917(2) 1 d D . P D 1
F5 F 0.1717(3) 0.8010(2) 0.6285(2) 0.0956(9) Uani 0.917(2) 1 d D . P D 1
P1B P 0.1070(8) 0.7522(9) 0.7295(8) 0.0584(3) Uani 0.083(2) 1 d D . P D 2
F1B F 0.183(2) 0.8830(14) 0.7940(11) 0.086(6) Uani 0.083(2) 1 d D . P D 2
F2B F 0.032(2) 0.825(2) 0.6912(13) 0.082(6) Uani 0.083(2) 1 d D . P D 2
F3B F 0.035(2) 0.6243(14) 0.6597(13) 0.106(8) Uani 0.083(2) 1 d D . P D 2
F4B F 0.1903(16) 0.6928(18) 0.7690(13) 0.085(5) Uani 0.083(2) 1 d D . P D 2
F5B F 0.2168(15) 0.7667(16) 0.6733(11) 0.066(4) Uani 0.083(2) 1 d D . P D 2
F6B F -0.0010(16) 0.739(2) 0.7841(14) 0.095(7) Uani 0.083(2) 1 d D . P D 2


_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
Ru1 N1 2.096(2) . ?
Ru1 N2 2.088(2) . ?
Ru1 N3 2.074(2) . ?
Ru1 N4 2.074(2) . ?
Ru1 N5 2.095(2) . ?
Ru1 N6 2.059(2) . ?
N1 C1 1.375(4) . ?
N1 C9 1.347(4) . ?
N2 C10 1.332(4) . ?
N2 C14 1.390(4) . ?
N3 C19 1.332(3) . ?
N3 C23 1.361(4) . ?
N4 C24 1.369(3) . ?
N4 C28 1.341(3) . ?
N5 C31 1.351(3) . ?
N5 C35 1.349(3) . ?
N6 C36 1.105(4) . ?
C1 C2 1.396(5) . ?
C1 C6 1.429(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.344(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(6) . ?
C6 C7 1.413(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.355(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.415(5) . ?
C9 C10 1.466(5) . ?
C10 C11 1.420(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.334(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(7) . ?
C13 C14 1.430(5) . ?
C13 C18 1.421(7) . ?
C14 C15 1.390(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.416(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.327(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.403(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.363(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(4) . ?
C22 C23 1.404(4) . ?
C22 C29 1.423(5) . ?
C23 C24 1.431(4) . ?
C24 C25 1.400(4) . ?
C25 C26 1.403(4) . ?
C25 C30 1.437(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.365(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.351(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.381(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.467(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
P2 F7 1.590(7) . ?
P2 F8 1.598(6) . ?
P2 F9 1.607(7) . ?
P2 F10 1.563(6) . ?
P2 F11 1.564(7) . ?
P2 F12 1.577(7) . ?
P2B F7B 1.619(8) . ?
P2B F8B 1.561(9) . ?
P2B F9B 1.583(8) . ?
P2B F10B 1.576(8) . ?
P2B F11B 1.565(8) . ?
P2B F12B 1.593(8) . ?
P2C F7C 1.610(9) . ?
P2C F8C 1.509(8) . ?
P2C F9C 1.567(8) . ?
P2C F10C 1.649(10) . ?
P2C F11C 1.586(8) . ?
P2C F12C 1.565(9) . ?
P1 F2 1.578(3) . ?
P1 F3 1.562(3) . ?
P1 F4 1.568(3) . ?
P1 F1 1.552(3) . ?
P1 F6 1.580(2) . ?
P1 F5 1.589(2) . ?
P1B F1B 1.588(12) . ?
P1B F2B 1.595(12) . ?
P1B F3B 1.593(12) . ?
P1B F4B 1.542(12) . ?
P1B F5B 1.590(11) . ?
P1B F6B 1.554(11) . ?

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 Ru1 N1 77.82(10) . . ?
N2 Ru1 N5 98.11(9) . . ?
N3 Ru1 N1 98.16(9) . . ?
N3 Ru1 N2 172.61(9) . . ?
N3 Ru1 N5 85.14(8) . . ?
N4 Ru1 N1 82.89(9) . . ?
N4 Ru1 N2 93.86(9) . . ?
N4 Ru1 N3 79.41(9) . . ?
N4 Ru1 N5 90.82(8) . . ?
N5 Ru1 N1 172.20(8) . . ?
N6 Ru1 N1 95.33(9) . . ?
N6 Ru1 N2 91.74(9) . . ?
N6 Ru1 N3 94.83(9) . . ?
N6 Ru1 N4 173.62(8) . . ?
N6 Ru1 N5 91.41(9) . . ?
C1 N1 Ru1 127.1(2) . . ?
C9 N1 Ru1 111.2(2) . . ?
C9 N1 C1 118.8(3) . . ?
C10 N2 Ru1 113.1(2) . . ?
C10 N2 C14 118.3(3) . . ?
C14 N2 Ru1 128.0(2) . . ?
C19 N3 Ru1 129.25(19) . . ?
C19 N3 C23 117.2(2) . . ?
C23 N3 Ru1 113.49(16) . . ?
C24 N4 Ru1 113.47(17) . . ?
C28 N4 Ru1 129.59(19) . . ?
C28 N4 C24 116.6(2) . . ?
C31 N5 Ru1 120.31(17) . . ?
C35 N5 Ru1 122.44(17) . . ?
C35 N5 C31 117.2(2) . . ?
C36 N6 Ru1 177.4(3) . . ?
N1 C1 C2 120.3(3) . . ?
N1 C1 C6 121.1(3) . . ?
C2 C1 C6 118.6(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 C7 123.7(4) . . ?
C7 C6 C1 117.5(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.3(4) . . ?
C9 C8 H8 120.4 . . ?
N1 C9 C8 122.1(3) . . ?
N1 C9 C10 115.7(3) . . ?
C8 C9 C10 122.2(3) . . ?
N2 C10 C9 115.6(3) . . ?
N2 C10 C11 122.2(4) . . ?
C11 C10 C9 122.3(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 C18 124.0(4) . . ?
C18 C13 C14 117.5(5) . . ?
N2 C14 C13 120.1(4) . . ?
N2 C14 C15 120.4(3) . . ?
C15 C14 C13 119.5(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(6) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.0 . . ?
C17 C18 C13 122.1(5) . . ?
C17 C18 H18 119.0 . . ?
N3 C19 H19 118.6 . . ?
N3 C19 C20 122.9(3) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 117.6(3) . . ?
C21 C22 C29 123.6(3) . . ?
C23 C22 C29 118.8(3) . . ?
N3 C23 C22 123.3(2) . . ?
N3 C23 C24 116.8(2) . . ?
C22 C23 C24 119.9(3) . . ?
N4 C24 C23 116.2(2) . . ?
N4 C24 C25 123.7(2) . . ?
C25 C24 C23 120.1(2) . . ?
C24 C25 C26 117.4(3) . . ?
C24 C25 C30 118.9(3) . . ?
C26 C25 C30 123.7(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
N4 C28 C27 123.0(3) . . ?
N4 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C22 C29 H29 119.1 . . ?
C30 C29 C22 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
N5 C31 H31 118.6 . . ?
N5 C31 C32 122.7(3) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.3(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.6(3) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(3) . . ?
C35 C34 H34 120.3 . . ?
N5 C35 C34 122.8(2) . . ?
N5 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
N6 C36 C37 179.1(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F7 P2 F8 92.1(4) . . ?
F7 P2 F9 178.9(5) . . ?
F8 P2 F9 87.1(5) . . ?
F10 P2 F7 90.4(4) . . ?
F10 P2 F8 176.8(5) . . ?
F10 P2 F9 90.4(5) . . ?
F10 P2 F11 87.6(5) . . ?
F10 P2 F12 91.2(5) . . ?
F11 P2 F7 91.7(5) . . ?
F11 P2 F8 90.4(5) . . ?
F11 P2 F9 87.6(5) . . ?
F11 P2 F12 176.3(6) . . ?
F12 P2 F7 91.8(5) . . ?
F12 P2 F8 90.7(5) . . ?
F12 P2 F9 88.9(5) . . ?
F8B P2B F7B 91.0(6) . . ?
F8B P2B F9B 88.6(6) . . ?
F8B P2B F10B 178.3(6) . . ?
F8B P2B F11B 91.9(6) . . ?
F8B P2B F12B 88.8(6) . . ?
F9B P2B F7B 179.2(7) . . ?
F9B P2B F12B 90.9(5) . . ?
F10B P2B F7B 89.6(5) . . ?
F10B P2B F9B 90.8(6) . . ?
F10B P2B F12B 89.6(5) . . ?
F11B P2B F7B 89.8(6) . . ?
F11B P2B F9B 89.5(5) . . ?
F11B P2B F10B 89.7(5) . . ?
F11B P2B F12B 179.2(7) . . ?
F12B P2B F7B 89.8(6) . . ?
F7C P2C F10C 84.0(6) . . ?
F8C P2C F7C 92.6(6) . . ?
F8C P2C F9C 95.1(6) . . ?
F8C P2C F10C 176.0(7) . . ?
F8C P2C F11C 88.1(6) . . ?
F8C P2C F12C 94.8(6) . . ?
F9C P2C F7C 171.6(8) . . ?
F9C P2C F10C 88.1(6) . . ?
F9C P2C F11C 88.6(6) . . ?
F11C P2C F7C 88.6(6) . . ?
F11C P2C F10C 89.6(6) . . ?
F12C P2C F7C 89.1(7) . . ?
F12C P2C F9C 93.3(7) . . ?
F12C P2C F10C 87.4(7) . . ?
F12C P2C F11C 176.4(7) . . ?
F2 P1 F6 90.68(15) . . ?
F2 P1 F5 88.67(16) . . ?
F3 P1 F2 87.7(2) . . ?
F3 P1 F4 91.2(3) . . ?
F3 P1 F6 91.95(17) . . ?
F3 P1 F5 87.39(17) . . ?
F4 P1 F2 178.4(2) . . ?
F4 P1 F6 90.54(18) . . ?
F4 P1 F5 90.10(18) . . ?
F1 P1 F2 88.1(3) . . ?
F1 P1 F3 175.7(3) . . ?
F1 P1 F4 93.0(3) . . ?
F1 P1 F6 89.02(19) . . ?
F1 P1 F5 91.6(2) . . ?
F6 P1 F5 179.09(17) . . ?
F1B P1B F2B 85.7(8) . . ?
F1B P1B F3B 175.8(10) . . ?
F1B P1B F5B 88.4(8) . . ?
F3B P1B F2B 92.2(9) . . ?
F4B P1B F1B 89.6(9) . . ?
F4B P1B F2B 174.6(10) . . ?
F4B P1B F3B 92.3(8) . . ?
F4B P1B F5B 87.2(8) . . ?
F4B P1B F6B 93.5(8) . . ?
F5B P1B F2B 90.0(8) . . ?
F5B P1B F3B 88.0(8) . . ?
F6B P1B F1B 91.3(9) . . ?
F6B P1B F2B 89.3(8) . . ?
F6B P1B F3B 92.3(9) . . ?
F6B P1B F5B 179.3(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C1 C2 31.8(4) . . . . ?
Ru1 N1 C1 C6 -148.7(2) . . . . ?
Ru1 N1 C9 C8 155.9(3) . . . . ?
Ru1 N1 C9 C10 -22.9(3) . . . . ?
Ru1 N2 C10 C9 13.7(3) . . . . ?
Ru1 N2 C10 C11 -166.7(3) . . . . ?
Ru1 N2 C14 C13 160.5(2) . . . . ?
Ru1 N2 C14 C15 -21.1(4) . . . . ?
Ru1 N3 C19 C20 175.7(2) . . . . ?
Ru1 N3 C23 C22 -175.37(19) . . . . ?
Ru1 N3 C23 C24 4.5(3) . . . . ?
Ru1 N4 C24 C23 -6.4(3) . . . . ?
Ru1 N4 C24 C25 174.2(2) . . . . ?
Ru1 N4 C28 C27 -172.2(2) . . . . ?
Ru1 N5 C31 C32 178.1(2) . . . . ?
Ru1 N5 C35 C34 -176.9(2) . . . . ?
N1 C1 C2 C3 -175.7(3) . . . . ?
N1 C1 C6 C5 174.4(3) . . . . ?
N1 C1 C6 C7 -6.8(4) . . . . ?
N1 C9 C10 N2 6.5(4) . . . . ?
N1 C9 C10 C11 -173.2(3) . . . . ?
N2 C10 C11 C12 2.9(6) . . . . ?
N2 C14 C15 C16 176.1(3) . . . . ?
N3 C19 C20 C21 0.3(4) . . . . ?
N3 C23 C24 N4 1.3(3) . . . . ?
N3 C23 C24 C25 -179.3(2) . . . . ?
N4 C24 C25 C26 -0.4(4) . . . . ?
N4 C24 C25 C30 179.6(2) . . . . ?
N5 C31 C32 C33 -1.0(4) . . . . ?
C1 N1 C9 C8 -6.1(4) . . . . ?
C1 N1 C9 C10 175.1(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C1 C6 C7 C8 -0.4(5) . . . . ?
C2 C1 C6 C5 -6.1(5) . . . . ?
C2 C1 C6 C7 172.7(3) . . . . ?
C2 C3 C4 C5 -3.1(6) . . . . ?
C3 C4 C5 C6 1.7(6) . . . . ?
C4 C5 C6 C1 2.9(5) . . . . ?
C4 C5 C6 C7 -175.7(4) . . . . ?
C5 C6 C7 C8 178.3(4) . . . . ?
C6 C1 C2 C3 4.8(5) . . . . ?
C6 C7 C8 C9 4.2(6) . . . . ?
C7 C8 C9 N1 -1.1(5) . . . . ?
C7 C8 C9 C10 177.7(3) . . . . ?
C8 C9 C10 N2 -172.3(3) . . . . ?
C8 C9 C10 C11 8.0(5) . . . . ?
C9 N1 C1 C2 -169.5(3) . . . . ?
C9 N1 C1 C6 10.0(4) . . . . ?
C9 C10 C11 C12 -177.5(4) . . . . ?
C10 N2 C14 C13 -10.1(4) . . . . ?
C10 N2 C14 C15 168.4(3) . . . . ?
C10 C11 C12 C13 -6.0(6) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C11 C12 C13 C18 -175.9(4) . . . . ?
C12 C13 C14 N2 7.0(5) . . . . ?
C12 C13 C14 C15 -171.4(4) . . . . ?
C12 C13 C18 C17 176.6(5) . . . . ?
C13 C14 C15 C16 -5.4(5) . . . . ?
C14 N2 C10 C9 -174.4(3) . . . . ?
C14 N2 C10 C11 5.3(5) . . . . ?
C14 C13 C18 C17 -0.4(7) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C15 C16 C17 C18 5.8(8) . . . . ?
C16 C17 C18 C13 -5.3(9) . . . . ?
C18 C13 C14 N2 -175.8(3) . . . . ?
C18 C13 C14 C15 5.8(5) . . . . ?
C19 N3 C23 C22 3.2(4) . . . . ?
C19 N3 C23 C24 -176.9(2) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C20 C21 C22 C29 178.7(3) . . . . ?
C21 C22 C23 N3 -1.4(4) . . . . ?
C21 C22 C23 C24 178.7(2) . . . . ?
C21 C22 C29 C30 -179.2(3) . . . . ?
C22 C23 C24 N4 -178.8(2) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C22 C29 C30 C25 0.3(5) . . . . ?
C23 N3 C19 C20 -2.6(4) . . . . ?
C23 C22 C29 C30 0.5(4) . . . . ?
C23 C24 C25 C26 -179.7(2) . . . . ?
C23 C24 C25 C30 0.3(4) . . . . ?
C24 N4 C28 C27 1.0(4) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C24 C25 C30 C29 -0.7(4) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C26 C25 C30 C29 179.3(3) . . . . ?
C26 C27 C28 N4 -1.5(5) . . . . ?
C28 N4 C24 C23 179.3(2) . . . . ?
C28 N4 C24 C25 -0.1(4) . . . . ?
C29 C22 C23 N3 178.9(2) . . . . ?
C29 C22 C23 C24 -1.0(4) . . . . ?
C30 C25 C26 C27 179.9(3) . . . . ?
C31 N5 C35 C34 2.0(4) . . . . ?
C31 C32 C33 C34 1.6(4) . . . . ?
C32 C33 C34 C35 -0.5(4) . . . . ?
C33 C34 C35 N5 -1.4(4) . . . . ?
C35 N5 C31 C32 -0.8(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 66 electrons were 
found in a volume of 255Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[C2H3N], 0.5[C5H5N] per Asymmetric Unit 
which account for 64 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 110.8 30.4 '1 Acetonitrile'
2 0.000 0.000 0.500 143.9 35.6 '1 Pyridine'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Photo-sensitive
