# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_RudqpyMe2bpyACN_P2F12
_database_code_depnum_ccdc_archive 'CCDC 1841086'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H30 N6 Ru, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C39 H33 F12 N7 P2 Ru'
_chemical_formula_weight         990.73
_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                   11.0216(4)
_cell_length_b                   14.4762(5)
_cell_length_c                   14.5765(6)
_cell_angle_alpha                83.8040(10)
_cell_angle_beta                 85.8510(10)
_cell_angle_gamma                69.7480(10)
_cell_volume                     2167.65(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016-2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             996
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            98530
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         2.813
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9997
_reflns_number_total             10322
_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         1.025
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         10322
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.028
_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)+(0.0431P)²+2.1610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0813
_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
F11 \\sim F11A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
3. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F3A)=1-FVAR(1)
 Sof(F6)=Sof(F5)=Sof(F4)=Sof(F3)=FVAR(1)
 Sof(F10)=1-FVAR(2)
 Sof(F10A)=FVAR(2)
 Sof(F9A)=1-FVAR(3)
 Sof(F9)=FVAR(3)
 Sof(F11A)=1-FVAR(4)
 Sof(F11)=FVAR(4)
4.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C37(H37), C4(H4), C13(H13), C14(H14), C24(H24), C26(H26), C15(H15),
 C36(H36), C5(H5), C27(H27), C10(H10), C18(H18), C7(H7), C30(H30), C19(H19),
 C6(H6), C21(H21), C22(H22), C9(H9), C23(H23)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C35(H35A,H35B,H35C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.30033(2) 0.68113(2) 0.68627(2) 0.01654(5) Uani 1 1 d . . . . .
P2 P 0.03047(5) 0.73954(4) 0.33348(3) 0.03047(11) Uani 1 1 d . . . . .
P1 P 0.39686(6) 0.32705(5) 0.94241(4) 0.04134(14) Uani 1 1 d . . . . .
F7 F 0.12655(13) 0.76597(12) 0.39421(9) 0.0452(3) Uani 1 1 d . . . . .
F8 F 0.06233(14) 0.80693(10) 0.24671(9) 0.0430(3) Uani 1 1 d . . . . .
N6 N 0.13273(13) 0.79096(10) 0.64536(9) 0.0181(3) Uani 1 1 d . . . . .
F10A F 0.007(4) 0.668(3) 0.4187(15) 0.049(3) Uani 0.60(11) 1 d . . P A 1
N3 N 0.26519(14) 0.58036(10) 0.62136(10) 0.0202(3) Uani 1 1 d . . . . .
N5 N 0.31167(14) 0.80174(10) 0.74882(10) 0.0201(3) Uani 1 1 d . . . . .
N4 N 0.39743(13) 0.69251(10) 0.55249(10) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.18888(14) 0.62627(10) 0.78896(9) 0.0200(3) Uani 1 1 d . . . . .
F12 F -0.08418(14) 0.83521(12) 0.36452(10) 0.0509(4) Uani 1 1 d . . . . .
N1 N 0.46538(14) 0.58451(10) 0.74394(10) 0.0212(3) Uani 1 1 d . . . . .
F9 F -0.082(2) 0.7228(16) 0.2765(15) 0.051(2) Uani 0.50(10) 1 d . . P A 1
C31 C 0.21106(17) 0.88713(12) 0.73360(12) 0.0235(3) Uani 1 1 d . . . . .
C32 C 0.11037(16) 0.88134(12) 0.67560(12) 0.0215(3) Uani 1 1 d . . . . .
C33 C 0.00047(18) 0.96128(13) 0.65184(15) 0.0293(4) Uani 1 1 d . . . . .
H33 H -0.012314 1.023715 0.673411 0.035 Uiso 1 1 calc R . . . .
C17 C 0.38143(17) 0.63079(12) 0.49569(12) 0.0234(3) Uani 1 1 d . . . . .
C3 C 0.14936(17) 0.65342(13) 0.87757(11) 0.0229(3) Uani 1 1 d . . . . .
C25 C 0.47022(16) 0.75115(13) 0.51808(12) 0.0232(3) Uani 1 1 d . . . . .
C37 C 0.04262(17) 0.78047(13) 0.59409(12) 0.0237(3) Uani 1 1 d . . . . .
H37 H 0.056155 0.717397 0.573662 0.028 Uiso 1 1 calc R . . . .
C16 C 0.30630(17) 0.56795(12) 0.53252(12) 0.0229(3) Uani 1 1 d . . . . .
C4 C 0.21492(19) 0.70233(14) 0.92256(12) 0.0284(4) Uani 1 1 d . . . . .
H4 H 0.289164 0.713566 0.893508 0.034 Uiso 1 1 calc R . . . .
C12 C 0.18704(18) 0.53303(13) 0.66359(12) 0.0247(3) Uani 1 1 d . . . . .
C8 C 0.04546(18) 0.63002(14) 0.92549(13) 0.0291(4) Uani 1 1 d . . . . .
C13 C 0.1532(2) 0.46666(15) 0.61814(15) 0.0342(4) Uani 1 1 d . . . . .
H13 H 0.100056 0.432338 0.648470 0.041 Uiso 1 1 calc R . . . .
C1 C 0.54841(17) 0.53580(13) 0.78826(12) 0.0248(3) Uani 1 1 d . . . . .
C34 C -0.09119(17) 0.95073(14) 0.59666(14) 0.0281(4) Uani 1 1 d . . . . .
C14 C 0.1981(2) 0.45108(15) 0.52791(15) 0.0362(4) Uani 1 1 d . . . . .
H14 H 0.176731 0.405116 0.496182 0.043 Uiso 1 1 calc R . . . .
C24 C 0.49316(18) 0.81608(15) 0.57398(14) 0.0296(4) Uani 1 1 d . . . . .
H24 H 0.458524 0.819731 0.635619 0.036 Uiso 1 1 calc R . . . .
C26 C 0.40602(18) 0.80326(13) 0.80207(12) 0.0250(3) Uani 1 1 d . . . . .
H26 H 0.477225 0.743964 0.813570 0.030 Uiso 1 1 calc R . . . .
C15 C 0.2740(2) 0.50249(14) 0.48400(13) 0.0310(4) Uani 1 1 d . . . . .
H15 H 0.303585 0.493280 0.421684 0.037 Uiso 1 1 calc R . . . .
C36 C -0.06899(17) 0.85757(14) 0.56977(13) 0.0274(4) Uani 1 1 d . . . . .
H36 H -0.130764 0.846337 0.534337 0.033 Uiso 1 1 calc R . . . .
F1 F 0.4938(2) 0.3375(2) 1.00819(15) 0.0942(7) Uani 1 1 d . . . . .
C5 C 0.1720(2) 0.73389(17) 1.00831(14) 0.0373(4) Uani 1 1 d . . . . .
H5 H 0.217557 0.766128 1.038527 0.045 Uiso 1 1 calc R . . . .
C20 C 0.52337(19) 0.74719(15) 0.42603(14) 0.0312(4) Uani 1 1 d . . . . .
C27 C 0.4041(2) 0.88681(15) 0.84070(14) 0.0309(4) Uani 1 1 d . . . . .
H27 H 0.472603 0.883868 0.878208 0.037 Uiso 1 1 calc R . . . .
C11 C 0.14039(17) 0.56313(13) 0.75656(12) 0.0238(3) Uani 1 1 d . . . . .
C2 C 0.6543(2) 0.47481(17) 0.84625(15) 0.0378(5) Uani 1 1 d . . . . .
H2A H 0.736985 0.473048 0.815453 0.057 Uiso 1 1 calc GR . . . .
H2B H 0.651521 0.407532 0.856649 0.057 Uiso 1 1 calc GR . . . .
H2C H 0.645504 0.502844 0.905659 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.0448(2) 0.53083(15) 0.80483(14) 0.0323(4) Uani 1 1 d . . . . .
H10 H 0.016473 0.483754 0.780562 0.039 Uiso 1 1 calc R . . . .
C18 C 0.4319(2) 0.62486(16) 0.40383(13) 0.0335(4) Uani 1 1 d . . . . .
H18 H 0.417194 0.580379 0.366222 0.040 Uiso 1 1 calc R . . . .
C7 C 0.0005(2) 0.66716(17) 1.01228(14) 0.0381(5) Uani 1 1 d . . . . .
H7 H -0.072708 0.655720 1.042943 0.046 Uiso 1 1 calc R . . . .
C30 C 0.2048(2) 0.97358(14) 0.77022(16) 0.0345(4) Uani 1 1 d . . . . .
H30 H 0.132975 1.032260 0.757819 0.041 Uiso 1 1 calc R . . . .
C19 C 0.5016(2) 0.68300(17) 0.36927(15) 0.0392(5) Uani 1 1 d . . . . .
H19 H 0.535082 0.679995 0.307320 0.047 Uiso 1 1 calc R . . . .
C6 C 0.0613(2) 0.71905(18) 1.05200(14) 0.0417(5) Uani 1 1 d . . . . .
H6 H 0.029060 0.745342 1.109360 0.050 Uiso 1 1 calc R . . . .
C21 C 0.5982(2) 0.80807(17) 0.39458(16) 0.0405(5) Uani 1 1 d . . . . .
H21 H 0.634724 0.805174 0.333451 0.049 Uiso 1 1 calc R . . . .
C22 C 0.6181(2) 0.87011(17) 0.45049(17) 0.0400(5) Uani 1 1 d . . . . .
H22 H 0.667930 0.910475 0.428404 0.048 Uiso 1 1 calc R . . . .
C9 C -0.0065(2) 0.56759(16) 0.88636(14) 0.0345(4) Uani 1 1 d . . . . .
H9 H -0.076664 0.551380 0.916687 0.041 Uiso 1 1 calc R . . . .
F2 F 0.3025(3) 0.3096(2) 0.8719(2) 0.1125(9) Uani 1 1 d . . . . .
C28 C 0.3023(2) 0.97510(15) 0.82473(16) 0.0365(4) Uani 1 1 d . . . . .
C23 C 0.5650(2) 0.87454(16) 0.54103(16) 0.0363(4) Uani 1 1 d . . . . .
H23 H 0.578678 0.918314 0.579943 0.044 Uiso 1 1 calc R . . . .
C35 C -0.2078(2) 1.03715(16) 0.5664(2) 0.0463(6) Uani 1 1 d . . . . .
H35A H -0.282351 1.037494 0.607414 0.069 Uiso 1 1 calc GR . . . .
H35B H -0.226589 1.031542 0.502926 0.069 Uiso 1 1 calc GR . . . .
H35C H -0.190334 1.098738 0.569017 0.069 Uiso 1 1 calc GR . . . .
N7 N 0.7583(3) 0.6369(2) 0.6841(2) 0.0743(8) Uani 1 1 d . . . . .
C38 C 0.7650(3) 0.6981(2) 0.7234(2) 0.0512(6) Uani 1 1 d . . . . .
C29 C 0.2960(3) 1.06838(19) 0.8649(2) 0.0566(7) Uani 1 1 d . . . . .
H29A H 0.250007 1.072216 0.925210 0.085 Uiso 1 1 calc GR . . . .
H29B H 0.249923 1.125842 0.823277 0.085 Uiso 1 1 calc GR . . . .
H29C H 0.383968 1.067759 0.872192 0.085 Uiso 1 1 calc GR . . . .
C39 C 0.7741(3) 0.7752(2) 0.7751(2) 0.0644(8) Uani 1 1 d . . . . .
H39A H 0.714284 0.839228 0.750777 0.097 Uiso 1 1 calc GR . . . .
H39B H 0.862764 0.776193 0.769356 0.097 Uiso 1 1 calc GR . . . .
H39C H 0.751378 0.762242 0.840333 0.097 Uiso 1 1 calc GR . . . .
F6 F 0.4012(7) 0.2227(3) 0.9780(4) 0.101(2) Uani 0.559(8) 1 d . . P B 1
F5 F 0.2796(4) 0.3688(7) 1.0061(5) 0.123(4) Uani 0.559(8) 1 d . . P B 1
F4 F 0.3836(5) 0.4358(4) 0.9045(6) 0.135(3) Uani 0.559(8) 1 d . . P B 1
F3 F 0.5166(5) 0.2831(8) 0.8716(4) 0.139(3) Uani 0.559(8) 1 d . . P B 1
F4A F 0.2860(8) 0.4262(5) 0.9475(5) 0.115(4) Uani 0.441(8) 1 d . . P B 2
F5A F 0.3432(8) 0.3038(8) 1.0448(6) 0.187(6) Uani 0.441(8) 1 d . . P B 2
F6A F 0.4949(11) 0.2190(6) 0.9509(6) 0.160(5) Uani 0.441(8) 1 d . . P B 2
F3A F 0.4547(7) 0.3581(6) 0.8541(3) 0.076(2) Uani 0.441(8) 1 d . . P B 2
F11 F 0.095(4) 0.657(5) 0.306(4) 0.039(12) Uani 0.05(3) 1 d . U P A 2
F10 F -0.019(3) 0.686(2) 0.4243(16) 0.037(3) Uani 0.40(11) 1 d . . P A 2
F9A F -0.050(5) 0.705(3) 0.2689(14) 0.057(5) Uani 0.50(10) 1 d . . P A 2
F11A F 0.1459(12) 0.6456(2) 0.30214(19) 0.0757(18) Uani 0.95(3) 1 d . U P A 3


_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 N6 2.0536(13) . ?
Ru1 N3 1.9788(14) . ?
Ru1 N5 2.0992(14) . ?
Ru1 N4 2.1738(14) . ?
Ru1 N2 2.1291(14) . ?
Ru1 N1 2.0440(14) . ?
P2 F7 1.5940(13) . ?
P2 F8 1.6066(13) . ?
P2 F10A 1.596(16) . ?
P2 F12 1.6002(15) . ?
P2 F9 1.637(19) . ?
P2 F11 1.25(7) . ?
P2 F10 1.62(2) . ?
P2 F9A 1.56(2) . ?
P2 F11A 1.590(7) . ?
P1 F1 1.541(2) . ?
P1 F2 1.611(2) . ?
P1 F6 1.530(4) . ?
P1 F5 1.518(4) . ?
P1 F4 1.572(4) . ?
P1 F3 1.604(4) . ?
P1 F4A 1.535(5) . ?
P1 F5A 1.610(6) . ?
P1 F6A 1.562(6) . ?
P1 F3A 1.490(4) . ?
N6 C32 1.361(2) . ?
N6 C37 1.343(2) . ?
N3 C16 1.350(2) . ?
N3 C12 1.353(2) . ?
N5 C31 1.354(2) . ?
N5 C26 1.349(2) . ?
N4 C17 1.343(2) . ?
N4 C25 1.392(2) . ?
N2 C3 1.386(2) . ?
N2 C11 1.346(2) . ?
N1 C1 1.137(2) . ?
C31 C32 1.473(2) . ?
C31 C30 1.391(2) . ?
C32 C33 1.389(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(3) . ?
C17 C16 1.467(2) . ?
C17 C18 1.412(2) . ?
C3 C4 1.406(3) . ?
C3 C8 1.420(3) . ?
C25 C24 1.404(3) . ?
C25 C20 1.424(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.383(2) . ?
C16 C15 1.393(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(3) . ?
C12 C13 1.386(2) . ?
C12 C11 1.470(2) . ?
C8 C7 1.417(3) . ?
C8 C9 1.409(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C1 C2 1.457(3) . ?
C34 C36 1.380(3) . ?
C34 C35 1.504(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.376(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(2) . ?
C15 H15 0.9500 . ?
C36 H36 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.407(3) . ?
C20 C19 1.398(3) . ?
C20 C21 1.424(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C11 C10 1.409(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.359(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.361(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.359(3) . ?
C30 H30 0.9500 . ?
C30 C28 1.389(3) . ?
C19 H19 0.9500 . ?
C6 H6 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.356(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(3) . ?
C9 H9 0.9500 . ?
C28 C29 1.507(3) . ?
C23 H23 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N7 C38 1.132(4) . ?
C38 C39 1.446(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
F11 F9A 1.61(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ru1 N5 78.34(5) . . ?
N6 Ru1 N4 92.56(5) . . ?
N6 Ru1 N2 88.60(5) . . ?
N3 Ru1 N6 93.46(6) . . ?
N3 Ru1 N5 171.79(6) . . ?
N3 Ru1 N4 77.93(6) . . ?
N3 Ru1 N2 78.61(6) . . ?
N3 Ru1 N1 94.66(6) . . ?
N5 Ru1 N4 102.67(5) . . ?
N5 Ru1 N2 100.51(5) . . ?
N2 Ru1 N4 156.54(6) . . ?
N1 Ru1 N6 171.04(5) . . ?
N1 Ru1 N5 93.49(6) . . ?
N1 Ru1 N4 92.83(5) . . ?
N1 Ru1 N2 89.30(6) . . ?
F7 P2 F8 90.09(8) . . ?
F7 P2 F10A 89.0(6) . . ?
F7 P2 F12 89.16(8) . . ?
F7 P2 F9 173.3(10) . . ?
F7 P2 F10 90.3(9) . . ?
F8 P2 F9 90.6(6) . . ?
F8 P2 F10 171.8(10) . . ?
F10A P2 F8 176.6(17) . . ?
F10A P2 F12 94.7(17) . . ?
F10A P2 F9 90.7(10) . . ?
F12 P2 F8 88.61(8) . . ?
F12 P2 F9 84.2(10) . . ?
F12 P2 F10 83.2(10) . . ?
F11 P2 F7 104.8(19) . . ?
F11 P2 F8 97.4(18) . . ?
F11 P2 F12 164.7(16) . . ?
F11 P2 F10 90(2) . . ?
F11 P2 F9A 69(3) . . ?
F9A P2 F7 173(2) . . ?
F9A P2 F8 88.8(6) . . ?
F9A P2 F12 97(2) . . ?
F9A P2 F10 91.8(11) . . ?
F11A P2 F7 90.2(4) . . ?
F11A P2 F8 90.6(2) . . ?
F11A P2 F12 179.0(4) . . ?
F1 P1 F2 176.32(16) . . ?
F1 P1 F4 84.6(3) . . ?
F1 P1 F3 88.0(2) . . ?
F1 P1 F5A 74.7(4) . . ?
F1 P1 F6A 79.5(5) . . ?
F6 P1 F1 98.3(2) . . ?
F6 P1 F2 79.5(2) . . ?
F6 P1 F4 176.6(3) . . ?
F6 P1 F3 90.8(4) . . ?
F5 P1 F1 94.5(2) . . ?
F5 P1 F2 88.5(2) . . ?
F5 P1 F6 89.3(5) . . ?
F5 P1 F4 88.6(4) . . ?
F5 P1 F3 177.5(3) . . ?
F4 P1 F2 97.7(3) . . ?
F4 P1 F3 91.2(5) . . ?
F3 P1 F2 89.1(2) . . ?
F4A P1 F1 101.7(3) . . ?
F4A P1 F2 82.0(3) . . ?
F4A P1 F5A 83.2(4) . . ?
F4A P1 F6A 169.6(6) . . ?
F5A P1 F2 106.4(5) . . ?
F6A P1 F2 97.0(5) . . ?
F6A P1 F5A 87.2(5) . . ?
F3A P1 F1 97.9(2) . . ?
F3A P1 F2 81.3(2) . . ?
F3A P1 F4A 94.5(5) . . ?
F3A P1 F5A 171.5(5) . . ?
F3A P1 F6A 95.5(4) . . ?
C32 N6 Ru1 116.42(11) . . ?
C37 N6 Ru1 125.79(11) . . ?
C37 N6 C32 117.75(14) . . ?
C16 N3 Ru1 119.97(12) . . ?
C16 N3 C12 120.73(15) . . ?
C12 N3 Ru1 118.85(11) . . ?
C31 N5 Ru1 115.08(11) . . ?
C26 N5 Ru1 127.63(12) . . ?
C26 N5 C31 117.28(15) . . ?
C17 N4 Ru1 111.53(11) . . ?
C17 N4 C25 117.17(15) . . ?
C25 N4 Ru1 131.30(12) . . ?
C3 N2 Ru1 130.06(12) . . ?
C11 N2 Ru1 112.31(11) . . ?
C11 N2 C3 117.23(15) . . ?
C1 N1 Ru1 169.66(14) . . ?
N5 C31 C32 115.12(15) . . ?
N5 C31 C30 121.88(16) . . ?
C30 C31 C32 123.00(16) . . ?
N6 C32 C31 115.03(14) . . ?
N6 C32 C33 121.44(16) . . ?
C33 C32 C31 123.53(16) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.62(17) . . ?
C34 C33 H33 119.7 . . ?
N4 C17 C16 117.11(15) . . ?
N4 C17 C18 123.29(17) . . ?
C18 C17 C16 119.60(17) . . ?
N2 C3 C4 120.03(16) . . ?
N2 C3 C8 121.09(16) . . ?
C4 C3 C8 118.85(16) . . ?
N4 C25 C24 120.42(16) . . ?
N4 C25 C20 121.37(17) . . ?
C24 C25 C20 118.21(17) . . ?
N6 C37 H37 118.6 . . ?
N6 C37 C36 122.79(16) . . ?
C36 C37 H37 118.6 . . ?
N3 C16 C17 113.37(15) . . ?
N3 C16 C15 120.50(17) . . ?
C15 C16 C17 126.11(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.20(19) . . ?
C5 C4 H4 119.9 . . ?
N3 C12 C13 120.64(17) . . ?
N3 C12 C11 113.45(15) . . ?
C13 C12 C11 125.85(17) . . ?
C7 C8 C3 119.11(19) . . ?
C9 C8 C3 118.67(17) . . ?
C9 C8 C7 122.18(19) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.07(19) . . ?
C14 C13 H13 120.5 . . ?
N1 C1 C2 178.9(2) . . ?
C33 C34 C35 121.61(18) . . ?
C36 C34 C33 116.92(16) . . ?
C36 C34 C35 121.46(18) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.97(18) . . ?
C15 C14 H14 120.0 . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.15(19) . . ?
C23 C24 H24 119.4 . . ?
N5 C26 H26 118.4 . . ?
N5 C26 C27 123.22(17) . . ?
C27 C26 H26 118.4 . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 119.01(18) . . ?
C14 C15 H15 120.5 . . ?
C37 C36 H36 119.8 . . ?
C34 C36 C37 120.41(17) . . ?
C34 C36 H36 119.8 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C25 C20 C21 119.1(2) . . ?
C19 C20 C25 119.08(18) . . ?
C19 C20 C21 121.83(19) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.05(17) . . ?
C28 C27 H27 120.0 . . ?
N2 C11 C12 116.14(15) . . ?
N2 C11 C10 123.29(17) . . ?
C10 C11 C12 120.47(16) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.45(18) . . ?
C9 C10 H10 120.3 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.87(19) . . ?
C19 C18 H18 120.1 . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H7 119.8 . . ?
C31 C30 H30 119.6 . . ?
C28 C30 C31 120.75(18) . . ?
C28 C30 H30 119.6 . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.20(18) . . ?
C18 C19 H19 120.4 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.12(19) . . ?
C7 C6 H6 119.9 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.84(19) . . ?
C23 C22 H22 120.1 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.33(18) . . ?
C10 C9 H9 120.3 . . ?
C27 C28 C30 116.81(17) . . ?
C27 C28 C29 122.1(2) . . ?
C30 C28 C29 121.1(2) . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N7 C38 C39 178.9(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P2 F11 F9A 65(3) . . ?
P2 F9A F11 46(3) . . ?

_olex2_submission_original_sample_id RudqpyMe2bpyACN
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RudqpyphenACN_sqd
_database_code_depnum_ccdc_archive 'CCDC 1841087'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H26 N6 Ru, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C39 H29 F12 N7 P2 Ru'
_chemical_formula_weight         986.70
_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                   11.9502(4)
_cell_length_b                   13.3979(4)
_cell_length_c                   13.5014(4)
_cell_angle_alpha                82.9040(10)
_cell_angle_beta                 83.4370(10)
_cell_angle_gamma                79.2130(10)
_cell_volume                     2097.98(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             988
_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  0.0320
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            88529
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.799
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9018
_reflns_number_total             9651
_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         1.880
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.064
_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)+(0.0688P)²+5.0347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1296
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C24(H24), C21(H21), C35(H35), C23(H23), C22(H22), C15(H15),
 C31(H31), C18(H18), C19(H19), C28(H28), C34(H34), C27(H27), C26(H26), C10(H10),
  C13(H13), C33(H33), C14(H14), C5(H5), C4(H4), C7(H7), C9(H9), C6(H6)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.58033(2) 0.76039(2) 0.27991(2) 0.01642(8) Uani 1 1 d . . . . .
P1 P 0.77425(8) 0.52108(8) 0.61091(8) 0.0386(2) Uani 1 1 d . . . . .
P2 P 0.94954(8) 1.07533(9) 0.19577(8) 0.0404(2) Uani 1 1 d . . . . .
N4 N 0.5645(2) 0.90313(17) 0.34144(16) 0.0173(4) Uani 1 1 d . . . . .
N3 N 0.7317(2) 0.74786(19) 0.32952(18) 0.0214(5) Uani 1 1 d . . . . .
N1 N 0.5081(2) 0.69662(18) 0.41080(18) 0.0202(5) Uani 1 1 d . . . . .
N6 N 0.6396(2) 0.82367(18) 0.14161(18) 0.0203(5) Uani 1 1 d . . . . .
N5 N 0.4316(2) 0.78477(18) 0.20433(18) 0.0198(5) Uani 1 1 d . . . . .
N2 N 0.6608(2) 0.60947(19) 0.24342(18) 0.0229(5) Uani 1 1 d . . . . .
F9 F 0.9551(2) 1.0469(2) 0.31442(19) 0.0560(7) Uani 1 1 d . . . . .
F5 F 0.6984(3) 0.5912(2) 0.6895(3) 0.0711(9) Uani 1 1 d . . . . .
C16 C 0.7598(3) 0.8296(2) 0.3634(2) 0.0234(6) Uani 1 1 d . . . . .
C36 C 0.5612(3) 0.8426(2) 0.0723(2) 0.0212(5) Uani 1 1 d . . . . .
C17 C 0.6648(2) 0.9172(2) 0.3681(2) 0.0206(5) Uani 1 1 d . . . . .
C25 C 0.4722(2) 0.9823(2) 0.3505(2) 0.0193(5) Uani 1 1 d . . . . .
C1 C 0.4697(3) 0.6594(2) 0.4834(2) 0.0233(6) Uani 1 1 d . . . . .
C12 C 0.8107(3) 0.6635(2) 0.3142(3) 0.0288(6) Uani 1 1 d . . . . .
C20 C 0.4866(3) 1.0794(2) 0.3752(2) 0.0233(6) Uani 1 1 d . . . . .
C37 C 0.4491(3) 0.8228(2) 0.1064(2) 0.0208(5) Uani 1 1 d . . . . .
C30 C 0.3920(3) 0.8803(2) -0.0626(2) 0.0332(7) Uani 1 1 d . . . . .
H30 H 0.335058 0.893217 -0.108469 0.040 Uiso 1 1 calc R . . . .
C11 C 0.7690(3) 0.5859(2) 0.2686(3) 0.0295(7) Uani 1 1 d . . . . .
C24 C 0.3616(3) 0.9676(2) 0.3372(2) 0.0234(6) Uani 1 1 d . . . . .
H24 H 0.349563 0.901935 0.326078 0.028 Uiso 1 1 calc R . . . .
C21 C 0.3915(3) 1.1605(2) 0.3760(3) 0.0307(7) Uani 1 1 d . . . . .
H21 H 0.400944 1.225974 0.390185 0.037 Uiso 1 1 calc R . . . .
F2 F 0.8819(3) 0.5664(3) 0.6219(4) 0.0942(13) Uani 1 1 d . . . . .
C29 C 0.3635(3) 0.8425(2) 0.0398(2) 0.0265(6) Uani 1 1 d . . . . .
F8 F 0.8595(3) 1.0060(3) 0.1964(2) 0.0788(10) Uani 1 1 d . . . . .
C35 C 0.7440(3) 0.8454(2) 0.1120(2) 0.0264(6) Uani 1 1 d . . . . .
H35 H 0.798941 0.834209 0.159584 0.032 Uiso 1 1 calc R . . . .
C23 C 0.2708(3) 1.0475(3) 0.3400(2) 0.0285(6) Uani 1 1 d . . . . .
H23 H 0.196584 1.036580 0.330597 0.034 Uiso 1 1 calc R . . . .
F3 F 0.8096(3) 0.4348(3) 0.6994(3) 0.0892(12) Uani 1 1 d . . . . .
C3 C 0.6199(3) 0.5362(2) 0.1998(2) 0.0264(6) Uani 1 1 d . . . . .
C22 C 0.2869(3) 1.1455(3) 0.3568(3) 0.0333(7) Uani 1 1 d . . . . .
H22 H 0.224628 1.201162 0.354595 0.040 Uiso 1 1 calc R . . . .
C15 C 0.8706(3) 0.8283(3) 0.3853(3) 0.0339(7) Uani 1 1 d . . . . .
H15 H 0.890603 0.885461 0.409877 0.041 Uiso 1 1 calc R . . . .
C32 C 0.5872(3) 0.8805(2) -0.0280(2) 0.0272(6) Uani 1 1 d . . . . .
C31 C 0.4989(3) 0.8979(2) -0.0947(2) 0.0334(7) Uani 1 1 d . . . . .
H31 H 0.515580 0.922270 -0.162923 0.040 Uiso 1 1 calc R . . . .
C18 C 0.6821(3) 1.0100(2) 0.3979(2) 0.0262(6) Uani 1 1 d . . . . .
H18 H 0.754269 1.015859 0.417451 0.031 Uiso 1 1 calc R . . . .
C19 C 0.5950(3) 1.0907(2) 0.3986(2) 0.0285(6) Uani 1 1 d . . . . .
H19 H 0.607004 1.154663 0.414673 0.034 Uiso 1 1 calc R . . . .
F4 F 0.6623(3) 0.4681(3) 0.6105(3) 0.0948(13) Uani 1 1 d . . . . .
C2 C 0.4210(3) 0.6116(3) 0.5778(2) 0.0334(7) Uani 1 1 d . . . . .
H2A H 0.390735 0.551785 0.564783 0.050 Uiso 1 1 calc GR . . . .
H2B H 0.358983 0.660738 0.607653 0.050 Uiso 1 1 calc GR . . . .
H2C H 0.480555 0.590173 0.624030 0.050 Uiso 1 1 calc GR . . . .
C28 C 0.2541(3) 0.8237(3) 0.0778(3) 0.0322(7) Uani 1 1 d . . . . .
H28 H 0.193140 0.837388 0.035967 0.039 Uiso 1 1 calc R . . . .
F7 F 0.9451(3) 1.1021(4) 0.0777(3) 0.1085(17) Uani 1 1 d . . . . .
C34 C 0.7755(3) 0.8839(3) 0.0135(2) 0.0319(7) Uani 1 1 d . . . . .
H34 H 0.850340 0.898601 -0.004523 0.038 Uiso 1 1 calc R . . . .
C27 C 0.2368(3) 0.7855(3) 0.1761(3) 0.0312(7) Uani 1 1 d . . . . .
H27 H 0.163342 0.772175 0.202744 0.037 Uiso 1 1 calc R . . . .
C26 C 0.3268(3) 0.7660(2) 0.2374(2) 0.0243(6) Uani 1 1 d . . . . .
H26 H 0.313087 0.738301 0.305011 0.029 Uiso 1 1 calc R . . . .
C8 C 0.6924(3) 0.4420(3) 0.1785(3) 0.0351(8) Uani 1 1 d . . . . .
C10 C 0.8418(3) 0.4928(3) 0.2500(4) 0.0464(10) Uani 1 1 d . . . . .
H10 H 0.917321 0.478949 0.270082 0.056 Uiso 1 1 calc R . . . .
C13 C 0.9220(3) 0.6581(3) 0.3356(3) 0.0404(8) Uani 1 1 d . . . . .
H13 H 0.977203 0.598157 0.326492 0.048 Uiso 1 1 calc R . . . .
C33 C 0.6984(3) 0.9004(3) -0.0565(2) 0.0323(7) Uani 1 1 d . . . . .
H33 H 0.719611 0.925041 -0.123767 0.039 Uiso 1 1 calc R . . . .
C14 C 0.9520(3) 0.7410(3) 0.3705(3) 0.0444(9) Uani 1 1 d . . . . .
H14 H 1.028656 0.738630 0.384478 0.053 Uiso 1 1 calc R . . . .
F1 F 0.7334(4) 0.6043(4) 0.5271(3) 0.144(2) Uani 1 1 d . . . . .
F11 F 1.0577(4) 0.9978(4) 0.1753(3) 0.128(2) Uani 1 1 d . . . . .
F10 F 1.0361(4) 1.1531(4) 0.1978(3) 0.1060(15) Uani 1 1 d . . . . .
C5 C 0.4651(4) 0.4801(3) 0.1342(3) 0.0481(10) Uani 1 1 d . . . . .
H5 H 0.387601 0.492547 0.119152 0.058 Uiso 1 1 calc R . . . .
F6 F 0.8453(4) 0.4510(3) 0.5341(3) 0.1079(15) Uani 1 1 d . . . . .
N7 N 0.7867(4) 0.1978(4) 0.5099(4) 0.0719(13) Uani 1 1 d . . . . .
C4 C 0.5059(3) 0.5517(3) 0.1780(3) 0.0380(8) Uani 1 1 d . . . . .
H4 H 0.455777 0.612674 0.193793 0.046 Uiso 1 1 calc R . . . .
C38 C 0.8611(4) 0.2239(4) 0.4633(4) 0.0492(10) Uani 1 1 d . . . . .
C7 C 0.6463(4) 0.3702(3) 0.1327(3) 0.0451(9) Uani 1 1 d . . . . .
H7 H 0.694024 0.308008 0.117059 0.054 Uiso 1 1 calc R . . . .
C9 C 0.8038(4) 0.4234(3) 0.2034(4) 0.0479(10) Uani 1 1 d . . . . .
H9 H 0.853610 0.362164 0.187992 0.058 Uiso 1 1 calc R . . . .
C6 C 0.5374(5) 0.3885(3) 0.1113(3) 0.0508(11) Uani 1 1 d . . . . .
H6 H 0.508626 0.339530 0.080696 0.061 Uiso 1 1 calc R . . . .
F12 F 0.8468(4) 1.1666(3) 0.2209(5) 0.1269(19) Uani 1 1 d . . . . .
C39 C 0.9566(5) 0.2609(5) 0.4029(4) 0.0659(14) Uani 1 1 d . . . . .
H39A H 0.936538 0.281443 0.334062 0.099 Uiso 1 1 calc GR . . . .
H39B H 1.023874 0.206365 0.402835 0.099 Uiso 1 1 calc GR . . . .
H39C H 0.973660 0.319684 0.431139 0.099 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.146(2) . ?
Ru1 N3 1.971(2) . ?
Ru1 N1 2.038(2) . ?
Ru1 N6 2.059(2) . ?
Ru1 N5 2.102(2) . ?
Ru1 N2 2.160(2) . ?
P1 F5 1.593(3) . ?
P1 F2 1.550(3) . ?
P1 F3 1.591(3) . ?
P1 F4 1.629(4) . ?
P1 F1 1.540(3) . ?
P1 F6 1.556(3) . ?
P2 F9 1.606(3) . ?
P2 F8 1.546(3) . ?
P2 F7 1.595(3) . ?
P2 F11 1.521(4) . ?
P2 F10 1.605(4) . ?
P2 F12 1.601(4) . ?
N4 C17 1.343(4) . ?
N4 C25 1.385(3) . ?
N3 C16 1.348(4) . ?
N3 C12 1.351(4) . ?
N1 C1 1.133(4) . ?
N6 C36 1.368(4) . ?
N6 C35 1.339(4) . ?
N5 C37 1.365(4) . ?
N5 C26 1.340(4) . ?
N2 C11 1.345(4) . ?
N2 C3 1.392(4) . ?
C16 C17 1.474(4) . ?
C16 C15 1.386(4) . ?
C36 C37 1.428(4) . ?
C36 C32 1.408(4) . ?
C17 C18 1.411(4) . ?
C25 C20 1.428(4) . ?
C25 C24 1.407(4) . ?
C1 C2 1.463(4) . ?
C12 C11 1.459(5) . ?
C12 C13 1.381(5) . ?
C20 C21 1.417(4) . ?
C20 C19 1.406(5) . ?
C37 C29 1.405(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.439(5) . ?
C30 C31 1.354(6) . ?
C11 C10 1.413(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.375(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(5) . ?
C29 C28 1.404(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.402(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.411(5) . ?
C3 C8 1.432(4) . ?
C3 C4 1.400(5) . ?
C22 H22 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.393(5) . ?
C32 C31 1.433(5) . ?
C32 C33 1.405(5) . ?
C31 H31 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.353(5) . ?
C19 H19 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.370(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.364(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.398(4) . ?
C26 H26 0.9500 . ?
C8 C7 1.426(5) . ?
C8 C9 1.380(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.354(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(6) . ?
C33 H33 0.9500 . ?
C14 H14 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.374(5) . ?
C5 C6 1.409(6) . ?
N7 C38 1.115(6) . ?
C4 H4 0.9500 . ?
C38 C39 1.452(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.337(7) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
N4 Ru1 N2 156.92(10) . . ?
N3 Ru1 N4 78.49(10) . . ?
N3 Ru1 N1 94.34(10) . . ?
N3 Ru1 N6 90.97(10) . . ?
N3 Ru1 N5 170.34(9) . . ?
N3 Ru1 N2 78.48(10) . . ?
N1 Ru1 N4 90.94(9) . . ?
N1 Ru1 N6 174.58(10) . . ?
N1 Ru1 N5 95.32(9) . . ?
N1 Ru1 N2 89.31(9) . . ?
N6 Ru1 N4 91.13(9) . . ?
N6 Ru1 N5 79.36(10) . . ?
N6 Ru1 N2 90.75(9) . . ?
N5 Ru1 N4 101.35(9) . . ?
N5 Ru1 N2 101.60(10) . . ?
F5 P1 F4 86.26(19) . . ?
F2 P1 F5 91.8(2) . . ?
F2 P1 F3 89.1(2) . . ?
F2 P1 F4 174.4(2) . . ?
F2 P1 F6 89.8(2) . . ?
F3 P1 F5 90.4(2) . . ?
F3 P1 F4 85.7(2) . . ?
F1 P1 F5 88.0(2) . . ?
F1 P1 F2 93.5(3) . . ?
F1 P1 F3 177.0(2) . . ?
F1 P1 F4 91.7(3) . . ?
F1 P1 F6 92.1(3) . . ?
F6 P1 F5 178.3(2) . . ?
F6 P1 F3 89.5(2) . . ?
F6 P1 F4 92.1(2) . . ?
F8 P2 F9 90.44(16) . . ?
F8 P2 F7 89.41(19) . . ?
F8 P2 F10 176.1(3) . . ?
F8 P2 F12 88.2(2) . . ?
F7 P2 F9 179.2(3) . . ?
F7 P2 F10 91.3(2) . . ?
F7 P2 F12 93.0(3) . . ?
F11 P2 F9 90.56(19) . . ?
F11 P2 F8 99.3(3) . . ?
F11 P2 F7 88.7(2) . . ?
F11 P2 F10 84.6(3) . . ?
F11 P2 F12 172.3(3) . . ?
F10 P2 F9 88.91(18) . . ?
F12 P2 F9 87.7(3) . . ?
F12 P2 F10 87.9(3) . . ?
C17 N4 Ru1 111.70(18) . . ?
C17 N4 C25 117.4(2) . . ?
C25 N4 Ru1 130.69(19) . . ?
C16 N3 Ru1 119.1(2) . . ?
C16 N3 C12 121.2(3) . . ?
C12 N3 Ru1 118.9(2) . . ?
C1 N1 Ru1 178.5(3) . . ?
C36 N6 Ru1 114.15(19) . . ?
C35 N6 Ru1 128.2(2) . . ?
C35 N6 C36 117.6(3) . . ?
C37 N5 Ru1 112.86(19) . . ?
C26 N5 Ru1 129.7(2) . . ?
C26 N5 C37 117.4(3) . . ?
C11 N2 Ru1 111.6(2) . . ?
C11 N2 C3 117.2(3) . . ?
C3 N2 Ru1 131.2(2) . . ?
N3 C16 C17 113.5(3) . . ?
N3 C16 C15 120.6(3) . . ?
C15 C16 C17 125.8(3) . . ?
N6 C36 C37 116.7(2) . . ?
N6 C36 C32 122.8(3) . . ?
C32 C36 C37 120.5(3) . . ?
N4 C17 C16 116.3(3) . . ?
N4 C17 C18 123.3(3) . . ?
C18 C17 C16 120.3(3) . . ?
N4 C25 C20 121.1(3) . . ?
N4 C25 C24 120.3(3) . . ?
C24 C25 C20 118.6(3) . . ?
N1 C1 C2 179.4(4) . . ?
N3 C12 C11 114.3(3) . . ?
N3 C12 C13 120.4(3) . . ?
C13 C12 C11 125.2(3) . . ?
C21 C20 C25 119.1(3) . . ?
C19 C20 C25 118.4(3) . . ?
C19 C20 C21 122.5(3) . . ?
N5 C37 C36 116.7(3) . . ?
N5 C37 C29 123.4(3) . . ?
C29 C37 C36 119.9(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
N2 C11 C12 116.6(3) . . ?
N2 C11 C10 123.0(3) . . ?
C10 C11 C12 120.4(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.6 . . ?
C37 C29 C30 118.7(3) . . ?
C28 C29 C37 117.6(3) . . ?
C28 C29 C30 123.7(3) . . ?
N6 C35 H35 118.7 . . ?
N6 C35 C34 122.6(3) . . ?
C34 C35 H35 118.7 . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
N2 C3 C8 121.0(3) . . ?
N2 C3 C4 120.8(3) . . ?
C4 C3 C8 118.2(3) . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C16 C15 H15 120.8 . . ?
C16 C15 C14 118.3(3) . . ?
C14 C15 H15 120.8 . . ?
C36 C32 C31 118.4(3) . . ?
C33 C32 C36 117.8(3) . . ?
C33 C32 C31 123.8(3) . . ?
C30 C31 C32 121.4(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C29 C28 H28 120.5 . . ?
C27 C28 C29 118.9(3) . . ?
C27 C28 H28 120.5 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.0 . . ?
C28 C27 H27 119.9 . . ?
C28 C27 C26 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
N5 C26 C27 122.5(3) . . ?
N5 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C7 C8 C3 118.5(4) . . ?
C9 C8 C3 119.1(3) . . ?
C9 C8 C7 122.3(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.1 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.3(3) . . ?
C34 C33 H33 120.4 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
N7 C38 C39 178.4(6) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.5(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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

data_RudqpyacacACN_sqd
_database_code_depnum_ccdc_archive 'CCDC 1841088'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2018-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H25 N4 O2 Ru, F3 P0.5'
_chemical_formula_sum            'C30 H25 F3 N4 O2 P0.50 Ru'
_chemical_formula_weight         647.09
_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'
O O 0.0106 0.0060 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.5470(4)
_cell_length_b                   23.5958(6)
_cell_length_c                   17.8330(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.9750(10)
_cell_angle_gamma                90
_cell_volume                     6760.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            77031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.901
_diffrn_reflns_theta_min         2.883
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7161
_reflns_number_total             8270
_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         1.266
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         8270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+20.9780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1020
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C4(H4), C24(H24), C23(H23), C18(H18), C22(H22), C5(H5), C13(H13),
 C21(H21), C14(H14), C15(H15), C7(H7), C10(H10), C27(H27), C6(H6), C9(H9)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.79856(2) 0.70877(2) 0.26130(2) 0.02136(7) Uani 1 1 d . . . . .
P1 P 0.40225(7) 0.500000 0.15425(7) 0.0364(2) Uani 1 2 d S T P . .
O2 O 0.69278(10) 0.75757(7) 0.20514(11) 0.0275(3) Uani 1 1 d . . . . .
O1 O 0.86973(11) 0.78100(7) 0.32050(11) 0.0263(3) Uani 1 1 d . . . . .
N3 N 0.72138(12) 0.64759(8) 0.20086(12) 0.0234(4) Uani 1 1 d . . . . .
F1 F 0.44454(18) 0.500000 0.0941(2) 0.0579(7) Uani 1 2 d S T P . .
N4 N 0.80602(12) 0.70441(8) 0.14641(12) 0.0229(4) Uani 1 1 d . . . . .
N2 N 0.76898(12) 0.68403(9) 0.35563(13) 0.0249(4) Uani 1 1 d . . . . .
N1 N 0.90126(12) 0.65979(9) 0.31826(13) 0.0269(4) Uani 1 1 d . . . . .
F2 F 0.49296(19) 0.500000 0.2367(2) 0.0702(9) Uani 1 2 d S T P . .
F3 F 0.3625(2) 0.500000 0.2143(2) 0.0667(9) Uani 1 2 d S T P . .
F5 F 0.40259(18) 0.56698(9) 0.15135(17) 0.0775(7) Uani 1 1 d . . . . .
F4 F 0.31339(19) 0.500000 0.0678(2) 0.0755(10) Uani 1 2 d S T P . .
C16 C 0.70267(15) 0.63426(10) 0.11926(15) 0.0264(5) Uani 1 1 d . . . . .
C17 C 0.75477(15) 0.66416(10) 0.09146(15) 0.0255(5) Uani 1 1 d . . . . .
C12 C 0.67649(14) 0.62666(10) 0.23555(15) 0.0260(5) Uani 1 1 d . . . . .
C20 C 0.85605(15) 0.72076(11) 0.04431(16) 0.0273(5) Uani 1 1 d . . . . .
C19 C 0.80027(16) 0.67953(12) -0.01121(16) 0.0322(5) Uani 1 1 d . . . . .
H19 H 0.797024 0.671643 -0.065050 0.039 Uiso 1 1 calc R . . . .
C25 C 0.85826(14) 0.73157(10) 0.12385(15) 0.0240(4) Uani 1 1 d . . . . .
C4 C 0.87948(15) 0.73083(11) 0.48116(16) 0.0289(5) Uani 1 1 d . . . . .
H4 H 0.902154 0.744325 0.447104 0.035 Uiso 1 1 calc R . . . .
C24 C 0.91573(15) 0.77195(12) 0.18174(16) 0.0297(5) Uani 1 1 d . . . . .
H24 H 0.918835 0.779111 0.235697 0.036 Uiso 1 1 calc R . . . .
C23 C 0.96682(16) 0.80066(12) 0.15981(17) 0.0321(5) Uani 1 1 d . . . . .
H23 H 1.005462 0.827422 0.199178 0.038 Uiso 1 1 calc R . . . .
C11 C 0.70574(15) 0.64653(10) 0.32408(16) 0.0271(5) Uani 1 1 d . . . . .
C18 C 0.75083(17) 0.65087(11) 0.01222(16) 0.0310(5) Uani 1 1 d . . . . .
H18 H 0.714058 0.622233 -0.024344 0.037 Uiso 1 1 calc R . . . .
C22 C 0.96301(16) 0.79118(12) 0.08002(17) 0.0320(5) Uani 1 1 d . . . . .
H22 H 0.998010 0.812072 0.065348 0.038 Uiso 1 1 calc R . . . .
C5 C 0.91790(16) 0.74388(12) 0.56792(16) 0.0328(5) Uani 1 1 d . . . . .
H5 H 0.967308 0.766000 0.593385 0.039 Uiso 1 1 calc R . . . .
C26 C 0.69030(16) 0.81103(11) 0.21495(16) 0.0281(5) Uani 1 1 d . . . . .
C13 C 0.61158(15) 0.58904(11) 0.18807(17) 0.0307(5) Uani 1 1 d . . . . .
H13 H 0.580136 0.573806 0.212089 0.037 Uiso 1 1 calc R . . . .
C21 C 0.90908(16) 0.75199(12) 0.02375(16) 0.0311(5) Uani 1 1 d . . . . .
H21 H 0.907064 0.745569 -0.029863 0.037 Uiso 1 1 calc R . . . .
C3 C 0.80682(15) 0.69762(11) 0.44272(15) 0.0269(5) Uani 1 1 d . . . . .
C14 C 0.59351(16) 0.57418(11) 0.10584(17) 0.0339(5) Uani 1 1 d . . . . .
H14 H 0.549753 0.548116 0.073351 0.041 Uiso 1 1 calc R . . . .
C15 C 0.63856(16) 0.59686(11) 0.06969(17) 0.0325(5) Uani 1 1 d . . . . .
H15 H 0.625751 0.586999 0.012692 0.039 Uiso 1 1 calc R . . . .
C28 C 0.84134(17) 0.83131(11) 0.31013(16) 0.0300(5) Uani 1 1 d . . . . .
C7 C 0.81530(18) 0.69224(14) 0.58392(17) 0.0376(6) Uani 1 1 d . . . . .
H7 H 0.793426 0.679486 0.619084 0.045 Uiso 1 1 calc R . . . .
C10 C 0.67135(17) 0.62516(12) 0.37347(18) 0.0347(6) Uani 1 1 d . . . . .
H10 H 0.625093 0.600105 0.347951 0.042 Uiso 1 1 calc R . . . .
C1 C 0.95669(16) 0.63038(12) 0.34952(19) 0.0359(6) Uani 1 1 d . . . . .
C27 C 0.75741(17) 0.84688(11) 0.26135(17) 0.0317(5) Uani 1 1 d . . . . .
H27 H 0.745221 0.886104 0.259922 0.038 Uiso 1 1 calc R . . . .
C6 C 0.88487(18) 0.72485(13) 0.61932(17) 0.0369(6) Uani 1 1 d . . . . .
H6 H 0.911269 0.734824 0.678845 0.044 Uiso 1 1 calc R . . . .
C9 C 0.70493(18) 0.64072(13) 0.45759(18) 0.0380(6) Uani 1 1 d . . . . .
H9 H 0.681511 0.627286 0.490991 0.046 Uiso 1 1 calc R . . . .
C8 C 0.77482(16) 0.67694(12) 0.49530(17) 0.0315(5) Uani 1 1 d . . . . .
C30 C 0.60331(18) 0.83552(13) 0.17144(19) 0.0389(6) Uani 1 1 d . . . . .
H30A H 0.583718 0.841504 0.109820 0.058 Uiso 1 1 calc GR . . . .
H30B H 0.603966 0.871788 0.198540 0.058 Uiso 1 1 calc GR . . . .
H30C H 0.565893 0.809119 0.177755 0.058 Uiso 1 1 calc GR . . . .
C29 C 0.9058(2) 0.87676(13) 0.3557(2) 0.0462(7) Uani 1 1 d . . . . .
H29A H 0.943764 0.865166 0.415597 0.069 Uiso 1 1 calc GR . . . .
H29B H 0.878209 0.912245 0.355366 0.069 Uiso 1 1 calc GR . . . .
H29C H 0.937432 0.882440 0.325714 0.069 Uiso 1 1 calc GR . . . .
C2 C 1.0272(2) 0.59194(16) 0.3895(3) 0.0657(11) Uani 1 1 d . . . . .
H2A H 1.007153 0.552733 0.380005 0.099 Uiso 1 1 calc GR . . . .
H2B H 1.059590 0.599549 0.451798 0.099 Uiso 1 1 calc GR . . . .
H2C H 1.062531 0.597625 0.363662 0.099 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O2 2.0529(17) . ?
Ru1 O1 2.0902(17) . ?
Ru1 N3 1.9373(19) . ?
Ru1 N4 2.1238(19) . ?
Ru1 N2 2.0961(19) . ?
Ru1 N1 2.016(2) . ?
P1 F1 1.615(3) . ?
P1 F2 1.587(3) . ?
P1 F3 1.574(3) . ?
P1 F5 1.581(2) 6_565 ?
P1 F5 1.582(2) . ?
P1 F4 1.598(3) . ?
O2 C26 1.277(3) . ?
O1 C28 1.274(3) . ?
N3 C16 1.354(3) . ?
N3 C12 1.354(3) . ?
N4 C17 1.355(3) . ?
N4 C25 1.379(3) . ?
N2 C11 1.348(3) . ?
N2 C3 1.385(3) . ?
N1 C1 1.130(3) . ?
C16 C17 1.468(3) . ?
C16 C15 1.387(3) . ?
C17 C18 1.413(3) . ?
C12 C11 1.466(3) . ?
C12 C13 1.391(3) . ?
C20 C19 1.405(4) . ?
C20 C25 1.422(3) . ?
C20 C21 1.416(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.362(4) . ?
C25 C24 1.418(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
C4 C3 1.406(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.371(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.407(4) . ?
C11 C10 1.414(3) . ?
C18 H18 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.364(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(4) . ?
C26 C27 1.386(4) . ?
C26 C30 1.512(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(4) . ?
C21 H21 0.9500 . ?
C3 C8 1.423(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(4) . ?
C15 H15 0.9500 . ?
C28 C27 1.401(4) . ?
C28 C29 1.506(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.357(4) . ?
C7 C8 1.416(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.356(4) . ?
C1 C2 1.453(4) . ?
C27 H27 0.9500 . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.411(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
O2 Ru1 O1 89.86(7) . . ?
O2 Ru1 N4 93.64(7) . . ?
O2 Ru1 N2 88.76(7) . . ?
O1 Ru1 N4 101.40(7) . . ?
O1 Ru1 N2 100.04(7) . . ?
N3 Ru1 O2 83.46(8) . . ?
N3 Ru1 O1 173.32(7) . . ?
N3 Ru1 N4 79.24(8) . . ?
N3 Ru1 N2 79.75(8) . . ?
N3 Ru1 N1 95.89(8) . . ?
N2 Ru1 N4 158.43(8) . . ?
N1 Ru1 O2 178.49(7) . . ?
N1 Ru1 O1 90.78(8) . . ?
N1 Ru1 N4 87.58(8) . . ?
N1 Ru1 N2 89.79(8) . . ?
F2 P1 F1 88.48(17) . . ?
F2 P1 F4 176.65(18) . . ?
F3 P1 F1 179.05(19) . . ?
F3 P1 F2 90.58(18) . . ?
F3 P1 F5 91.89(10) . 6_565 ?
F3 P1 F5 91.89(10) . . ?
F3 P1 F4 92.77(18) . . ?
F5 P1 F1 88.12(10) 6_565 . ?
F5 P1 F1 88.12(10) . . ?
F5 P1 F2 90.60(11) . . ?
F5 P1 F2 90.60(11) 6_565 . ?
F5 P1 F5 176.0(2) 6_565 . ?
F5 P1 F4 89.29(11) . . ?
F5 P1 F4 89.29(11) 6_565 . ?
F4 P1 F1 88.17(17) . . ?
C26 O2 Ru1 125.32(16) . . ?
C28 O1 Ru1 125.13(16) . . ?
C16 N3 Ru1 119.51(16) . . ?
C16 N3 C12 121.4(2) . . ?
C12 N3 Ru1 118.00(16) . . ?
C17 N4 Ru1 111.81(15) . . ?
C17 N4 C25 117.1(2) . . ?
C25 N4 Ru1 130.76(16) . . ?
C11 N2 Ru1 111.72(16) . . ?
C11 N2 C3 117.9(2) . . ?
C3 N2 Ru1 130.26(16) . . ?
C1 N1 Ru1 177.1(2) . . ?
N3 C16 C17 113.1(2) . . ?
N3 C16 C15 120.7(2) . . ?
C15 C16 C17 126.1(2) . . ?
N4 C17 C16 115.8(2) . . ?
N4 C17 C18 123.1(2) . . ?
C18 C17 C16 121.1(2) . . ?
N3 C12 C11 113.2(2) . . ?
N3 C12 C13 119.8(2) . . ?
C13 C12 C11 127.0(2) . . ?
C19 C20 C25 118.1(2) . . ?
C19 C20 C21 122.7(2) . . ?
C21 C20 C25 119.2(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
N4 C25 C20 122.2(2) . . ?
N4 C25 C24 118.8(2) . . ?
C24 C25 C20 118.9(2) . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.1(2) . . ?
C22 C23 H23 119.4 . . ?
N2 C11 C12 115.9(2) . . ?
N2 C11 C10 122.9(2) . . ?
C10 C11 C12 121.2(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H18 120.3 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
O2 C26 C27 127.0(2) . . ?
O2 C26 C30 114.2(2) . . ?
C27 C26 C30 118.9(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.6 . . ?
N2 C3 C4 120.1(2) . . ?
N2 C3 C8 121.0(2) . . ?
C4 C3 C8 118.9(2) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 118.1(2) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
O1 C28 C27 125.8(2) . . ?
O1 C28 C29 115.2(2) . . ?
C27 C28 C29 119.0(2) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.3 . . ?
N1 C1 C2 179.3(3) . . ?
C26 C27 C28 126.8(2) . . ?
C26 C27 H27 116.6 . . ?
C28 C27 H27 116.6 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.7(2) . . ?
C8 C9 H9 120.1 . . ?
C7 C8 C3 119.0(2) . . ?
C9 C8 C3 118.7(2) . . ?
C9 C8 C7 122.3(2) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
