# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_q
_database_code_depnum_ccdc_archive 'CCDC 2327677'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2022-12-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H31 N9 Ru, 2(F6 P), 0.5(C H4 O)'
_chemical_formula_sum            'C42.50 H33 F12 N9 O0.50 P2 Ru'
_chemical_formula_weight         1068.79
_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      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                   10.1007(8)
_cell_length_b                   13.3932(16)
_cell_length_c                   17.7896(19)
_cell_angle_alpha                70.753(5)
_cell_angle_beta                 76.873(4)
_cell_angle_gamma                69.270(4)
_cell_volume                     2108.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4627
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.546
_cell_measurement_theta_min      2.173
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.5645
_exptl_absorpt_correction_T_min  0.4604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1150 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.8156.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_unetI/netI     0.1541
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11747
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.690
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  
'Bruker SMART APEX II diffractometer with CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4517
_reflns_number_total             7207
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.317
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         7207
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.1009
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2775
_refine_ls_wR_factor_ref         0.3136
# start Validation Reply Form
_vrf_PLAT342_q                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02011 Ang.  
RESPONSE: This is due to low crystal quality leading to low mean I/sigma
;
# end Validation Reply Form
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.812(3)
 0.188(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(N7) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O1S) \\sim Ueq, Uanis(C1S) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C14) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C16) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Fixed Sof: O1S(0.5) H1S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5)
5.a Riding coordinates:
 O1S(H1S)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C3(H3), C2(H2), C6(H6), C1(H1), C26(H26), C16(H16), C9(H9),
 C10(H10), C23(H23), C42(H42), C19(H19), C36(H36), C29(H29), C20(H20), C25(H25),
  C8(H8), C30(H30), C32(H32), C33(H33), C17(H17), C31(H31), C41(H41), C34(H34),
 C24(H24), C21(H21), C35(H35), C22(H22), C15(H15), C39(H39), C40(H40)
5.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.48131(11) 0.26917(8) 0.74088(6) 0.0230(3) Uani 1 1 d . . . . .
P2 P 0.1191(4) 0.2314(3) 0.5221(2) 0.0380(9) Uani 1 1 d . . . . .
P1 P 0.8967(5) 0.2565(3) 0.9870(3) 0.0472(10) Uani 1 1 d . . . . .
N9 N 0.2705(11) 0.3649(8) 0.7331(6) 0.030(2) Uani 1 1 d . . . . .
C14 C 0.6730(15) 0.1735(11) 0.2598(8) 0.036(3) Uani 1 1 d . U . . .
H14 H 0.769052 0.139240 0.245709 0.043 Uiso 1 1 calc R U . . .
F10 F -0.0011(10) 0.1867(9) 0.5172(7) 0.072(3) Uani 1 1 d . . . . .
C4 C 0.6086(12) 0.1954(9) 0.5140(7) 0.023(3) Uani 1 1 d . . . . .
F8 F 0.2434(9) 0.2754(7) 0.5300(6) 0.055(2) Uani 1 1 d . . . . .
N2 N 0.5571(10) 0.3765(8) 0.6419(6) 0.025(2) Uani 1 1 d . . . . .
N4 N 0.4958(11) 0.2651(9) 0.3470(6) 0.035(3) Uani 1 1 d . . . . .
N3 N 0.7286(10) 0.2045(9) 0.3745(6) 0.029(2) Uani 1 1 d . . . . .
F7 F 0.0799(10) 0.3282(8) 0.4450(6) 0.066(3) Uani 1 1 d . . . . .
F12 F 0.2317(11) 0.1543(8) 0.4709(6) 0.071(3) Uani 1 1 d . . . . .
N6 N 0.6826(10) 0.1686(8) 0.7683(6) 0.023(2) Uani 1 1 d . . . . .
N1 N 0.5060(10) 0.1918(8) 0.6517(6) 0.027(2) Uani 1 1 d . . . . .
N7 N 0.4368(12) 0.1396(9) 0.8325(6) 0.034(3) Uani 1 1 d . U . . .
N8 N 0.4543(12) 0.3696(8) 0.8147(6) 0.032(3) Uani 1 1 d . . . . .
F1 F 0.8900(13) 0.2650(9) 0.8982(6) 0.082(3) Uani 1 1 d . . . . .
F6 F 0.9462(12) 0.1254(8) 1.0064(7) 0.079(3) Uani 1 1 d . . . . .
C3 C 0.5811(13) 0.0974(10) 0.5243(7) 0.027(3) Uani 1 1 d . . . . .
H3 H 0.607269 0.064378 0.482453 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5145(13) 0.0488(11) 0.5971(8) 0.030(3) Uani 1 1 d . . . . .
H2 H 0.495103 -0.016993 0.604589 0.036 Uiso 1 1 calc R U . . .
F3 F 0.9048(13) 0.2454(10) 1.0778(6) 0.085(4) Uani 1 1 d . . . . .
F9 F 0.1629(10) 0.1317(8) 0.6001(6) 0.063(3) Uani 1 1 d . . . . .
C13 C 0.6341(12) 0.2143(10) 0.3264(7) 0.024(3) Uani 1 1 d . . . . .
F5 F 0.8479(12) 0.3868(8) 0.9706(7) 0.081(3) Uani 1 1 d . . . . .
F4 F 0.7348(10) 0.2616(8) 1.0095(6) 0.069(3) Uani 1 1 d . . . . .
C6 C 0.7161(13) 0.3418(10) 0.4389(8) 0.029(3) Uani 1 1 d . . . . .
H6 H 0.766023 0.374783 0.392207 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6785(12) 0.3869(9) 0.5061(7) 0.022(3) Uani 1 1 d . . . . .
F11 F 0.0074(10) 0.3056(9) 0.5769(7) 0.074(3) Uani 1 1 d . . . . .
F2 F 1.0601(11) 0.2538(10) 0.9665(7) 0.083(3) Uani 1 1 d . . . . .
C38 C 0.2235(14) 0.4394(10) 0.7744(7) 0.032(3) Uani 1 1 d . . . . .
C12 C 0.5709(12) 0.2400(9) 0.5807(6) 0.020(2) Uani 1 1 d . . . . .
C5 C 0.6797(12) 0.2500(10) 0.4421(7) 0.024(3) Uani 1 1 d . . . . .
C1 C 0.4773(13) 0.0987(11) 0.6582(8) 0.031(3) Uani 1 1 d . . . . .
H1 H 0.430015 0.066484 0.706408 0.037 Uiso 1 1 calc R U . . .
C26 C 0.8141(15) 0.0034(11) 0.8579(8) 0.037(3) Uani 1 1 d . . . . .
H26 H 0.813596 -0.059171 0.900835 0.045 Uiso 1 1 calc R U . . .
C18 C 0.8774(12) 0.1684(10) 0.3522(7) 0.025(3) Uani 1 1 d . . . . .
C16 C 0.4291(13) 0.2349(10) 0.2404(8) 0.031(3) Uani 1 1 d . U . . .
H16 H 0.357581 0.242438 0.212155 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6020(11) 0.3384(9) 0.5755(7) 0.023(3) Uani 1 1 d . . . . .
C9 C 0.6587(14) 0.5247(10) 0.5721(8) 0.033(3) Uani 1 1 d . . . . .
H9 H 0.677023 0.587875 0.572509 0.040 Uiso 1 1 calc R U . . .
N5 N 0.9330(12) 0.2345(10) 0.2891(7) 0.046(3) Uani 1 1 d . . . . .
C28 C 0.5519(14) 0.0525(10) 0.8623(7) 0.031(3) Uani 1 1 d . U . . .
C27 C 0.6895(14) 0.0722(11) 0.8288(7) 0.030(3) Uani 1 1 d . . . . .
C10 C 0.5870(14) 0.4710(11) 0.6370(8) 0.033(3) Uani 1 1 d . . . . .
H10 H 0.555821 0.499750 0.681122 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8052(14) 0.1885(10) 0.7340(8) 0.033(3) Uani 1 1 d . . . . .
H23 H 0.804296 0.250137 0.690045 0.040 Uiso 1 1 calc R U . . .
C42 C 0.1788(15) 0.3525(11) 0.6952(8) 0.037(3) Uani 1 1 d . . . . .
H42 H 0.212502 0.300084 0.666183 0.044 Uiso 1 1 calc R U . . .
C19 C 0.9584(14) 0.0671(13) 0.3925(9) 0.042(4) Uani 1 1 d . . . . .
H19 H 0.915817 0.022179 0.435616 0.051 Uiso 1 1 calc R U . . .
C36 C 0.3069(17) 0.5389(12) 0.8470(9) 0.046(4) Uani 1 1 d . . . . .
H36 H 0.220449 0.595278 0.845875 0.055 Uiso 1 1 calc R U . . .
C29 C 0.5348(17) -0.0425(12) 0.9164(8) 0.041(4) Uani 1 1 d . . . . .
H29 H 0.613750 -0.101135 0.934733 0.049 Uiso 1 1 calc R U . . .
C20 C 1.1026(16) 0.0316(13) 0.3694(9) 0.048(4) Uani 1 1 d . . . . .
H20 H 1.158301 -0.037780 0.396090 0.057 Uiso 1 1 calc R U . . .
C25 C 0.9413(16) 0.0265(12) 0.8238(8) 0.043(4) Uani 1 1 d . . . . .
H25 H 1.027432 -0.019708 0.842487 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7050(14) 0.4851(10) 0.5048(8) 0.030(3) Uani 1 1 d . . . . .
H8 H 0.752965 0.522229 0.459326 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3953(18) -0.0511(13) 0.9445(8) 0.045(4) Uani 1 1 d . . . . .
H30 H 0.382462 -0.116130 0.980846 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3012(15) 0.1295(12) 0.8637(8) 0.037(3) Uani 1 1 d . . . . .
H32 H 0.222041 0.188938 0.846759 0.044 Uiso 1 1 calc R U . . .
C33 C 0.5576(16) 0.3716(12) 0.8498(8) 0.043(4) Uani 1 1 d . . . . .
H33 H 0.644047 0.315152 0.850212 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4008(16) 0.2701(13) 0.3015(9) 0.045(4) Uani 1 1 d . . . . .
H17 H 0.305019 0.303105 0.317054 0.054 Uiso 1 1 calc R U . . .
C31 C 0.2805(16) 0.0352(12) 0.9185(8) 0.041(4) Uani 1 1 d . . . . .
H31 H 0.188679 0.030312 0.937741 0.049 Uiso 1 1 calc R U . . .
C41 C 0.0348(16) 0.4153(12) 0.6975(9) 0.045(4) Uani 1 1 d . . . . .
H41 H -0.026696 0.406249 0.670185 0.055 Uiso 1 1 calc R U . . .
C34 C 0.542(2) 0.4538(14) 0.8853(10) 0.060(5) Uani 1 1 d . . . . .
H34 H 0.613129 0.450617 0.911743 0.072 Uiso 1 1 calc R U . . .
C24 C 0.9346(14) 0.1208(12) 0.7610(8) 0.041(4) Uani 1 1 d . . . . .
H24 H 1.017641 0.139401 0.736574 0.049 Uiso 1 1 calc R U . . .
C21 C 1.1606(15) 0.0968(13) 0.3092(9) 0.044(4) Uani 1 1 d . . . . .
H21 H 1.258494 0.075400 0.293579 0.053 Uiso 1 1 calc R U . . .
C37 C 0.3262(15) 0.4509(12) 0.8142(8) 0.039(3) Uani 1 1 d . . . . .
C35 C 0.4148(17) 0.5413(12) 0.8801(9) 0.049(4) Uani 1 1 d . . . . .
H35 H 0.403659 0.600993 0.899130 0.059 Uiso 1 1 calc R U . . .
C22 C 1.0729(15) 0.1992(13) 0.2688(10) 0.054(4) Uani 1 1 d . . . . .
H22 H 1.114869 0.244635 0.225623 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5795(17) 0.1814(13) 0.2159(9) 0.047(4) Uani 1 1 d . U . . .
H15 H 0.607569 0.154210 0.171091 0.056 Uiso 1 1 calc R U . . .
C39 C 0.0825(16) 0.5066(12) 0.7809(9) 0.045(4) Uani 1 1 d . U . . .
H39 H 0.052527 0.559131 0.809627 0.054 Uiso 1 1 calc R U . . .
C40 C -0.0125(16) 0.4916(13) 0.7420(9) 0.047(4) Uani 1 1 d . U . . .
H40 H -0.108272 0.533252 0.746224 0.057 Uiso 1 1 calc R U . . .
O1S O 0.198(2) 0.2797(16) 1.0842(11) 0.044(5) Uani 0.5 1 d . U P . .
H1S H 0.111242 0.305062 1.086231 0.067 Uiso 0.5 1 d R U P . .
C1S C 0.260(4) 0.355(3) 1.029(2) 0.056(8) Uani 0.5 1 d . U P . .
H1SA H 0.359982 0.319025 1.016965 0.084 Uiso 0.5 1 calc R U P . .
H1SB H 0.246899 0.415383 1.049645 0.084 Uiso 0.5 1 calc R U P . .
H1SC H 0.215810 0.382112 0.980276 0.084 Uiso 0.5 1 calc R U P . .


_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 N9 2.069(11) . ?
Ru1 N2 2.062(10) . ?
Ru1 N6 2.065(10) . ?
Ru1 N1 2.092(10) . ?
Ru1 N7 2.055(11) . ?
Ru1 N8 2.085(10) . ?
P2 F10 1.561(10) . ?
P2 F8 1.614(9) . ?
P2 F7 1.559(10) . ?
P2 F12 1.583(9) . ?
P2 F9 1.595(10) . ?
P2 F11 1.599(10) . ?
P1 F1 1.560(10) . ?
P1 F6 1.583(10) . ?
P1 F3 1.593(10) . ?
P1 F5 1.579(10) . ?
P1 F4 1.575(11) . ?
P1 F2 1.598(11) . ?
N9 C38 1.323(16) . ?
N9 C42 1.345(17) . ?
C14 H14 0.9300 . ?
C14 C13 1.385(17) . ?
C14 C15 1.313(19) . ?
C4 C3 1.381(16) . ?
C4 C12 1.418(15) . ?
C4 C5 1.423(17) . ?
N2 C11 1.361(14) . ?
N2 C10 1.373(16) . ?
N4 C13 1.344(16) . ?
N4 C17 1.361(18) . ?
N3 C13 1.367(15) . ?
N3 C5 1.437(14) . ?
N3 C18 1.411(15) . ?
N6 C27 1.372(16) . ?
N6 C23 1.327(17) . ?
N1 C12 1.351(15) . ?
N1 C1 1.341(15) . ?
N7 C28 1.381(16) . ?
N7 C32 1.392(17) . ?
N8 C33 1.343(17) . ?
N8 C37 1.365(17) . ?
C3 H3 0.9300 . ?
C3 C2 1.383(18) . ?
C2 H2 0.9300 . ?
C2 C1 1.374(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.429(16) . ?
C6 C5 1.383(16) . ?
C7 C11 1.392(17) . ?
C7 C8 1.425(16) . ?
C38 C37 1.456(19) . ?
C38 C39 1.392(19) . ?
C12 C11 1.429(16) . ?
C1 H1 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.365(18) . ?
C26 C25 1.39(2) . ?
C18 N5 1.330(17) . ?
C18 C19 1.365(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.259(19) . ?
C16 C15 1.46(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.347(19) . ?
C9 C8 1.387(17) . ?
N5 C22 1.327(18) . ?
C28 C27 1.461(18) . ?
C28 C29 1.360(19) . ?
C10 H10 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.386(18) . ?
C42 H42 0.9300 . ?
C42 C41 1.40(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.37(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.415(18) . ?
C36 C35 1.37(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.42(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.31(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.37(2) . ?
C8 H8 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.35(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.37(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.39(2) . ?
C17 H17 0.9300 . ?
C31 H31 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.38(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.39(2) . ?
C24 H24 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.40(2) . ?
C35 H35 0.9300 . ?
C22 H22 0.9300 . ?
C15 H15 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.40(2) . ?
C40 H40 0.9300 . ?
O1S H1S 0.8199 . ?
O1S C1S 1.37(4) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?

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
N9 Ru1 N1 98.1(4) . . ?
N9 Ru1 N8 78.6(4) . . ?
N2 Ru1 N9 93.5(4) . . ?
N2 Ru1 N6 93.8(4) . . ?
N2 Ru1 N1 79.1(4) . . ?
N2 Ru1 N8 92.4(4) . . ?
N6 Ru1 N9 170.8(4) . . ?
N6 Ru1 N1 88.7(4) . . ?
N6 Ru1 N8 95.6(4) . . ?
N7 Ru1 N9 95.3(4) . . ?
N7 Ru1 N2 169.4(4) . . ?
N7 Ru1 N6 78.0(4) . . ?
N7 Ru1 N1 93.8(4) . . ?
N7 Ru1 N8 95.1(4) . . ?
N8 Ru1 N1 170.8(4) . . ?
F10 P2 F8 178.2(6) . . ?
F10 P2 F12 91.0(6) . . ?
F10 P2 F9 90.1(6) . . ?
F10 P2 F11 89.2(6) . . ?
F7 P2 F10 90.7(6) . . ?
F7 P2 F8 91.0(5) . . ?
F7 P2 F12 91.6(6) . . ?
F7 P2 F9 178.7(6) . . ?
F7 P2 F11 90.6(6) . . ?
F12 P2 F8 89.6(5) . . ?
F12 P2 F9 87.4(6) . . ?
F12 P2 F11 177.7(6) . . ?
F9 P2 F8 88.2(5) . . ?
F9 P2 F11 90.4(6) . . ?
F11 P2 F8 90.2(5) . . ?
F1 P1 F6 89.5(6) . . ?
F1 P1 F3 179.0(6) . . ?
F1 P1 F5 92.5(6) . . ?
F1 P1 F4 90.5(7) . . ?
F1 P1 F2 91.3(7) . . ?
F6 P1 F3 89.5(6) . . ?
F6 P1 F2 89.4(6) . . ?
F3 P1 F2 88.6(7) . . ?
F5 P1 F6 178.0(7) . . ?
F5 P1 F3 88.5(6) . . ?
F5 P1 F2 90.4(6) . . ?
F4 P1 F6 91.8(6) . . ?
F4 P1 F3 89.6(6) . . ?
F4 P1 F5 88.3(6) . . ?
F4 P1 F2 177.8(6) . . ?
C38 N9 Ru1 114.8(9) . . ?
C38 N9 C42 119.1(11) . . ?
C42 N9 Ru1 126.0(8) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C15 C14 C13 122.5(13) . . ?
C3 C4 C12 117.7(11) . . ?
C3 C4 C5 123.7(10) . . ?
C12 C4 C5 118.5(10) . . ?
C11 N2 Ru1 113.8(8) . . ?
C11 N2 C10 116.2(11) . . ?
C10 N2 Ru1 129.2(8) . . ?
C13 N4 C17 116.9(12) . . ?
C13 N3 C5 120.3(10) . . ?
C13 N3 C18 121.6(9) . . ?
C18 N3 C5 117.1(9) . . ?
C27 N6 Ru1 116.5(8) . . ?
C23 N6 Ru1 126.5(8) . . ?
C23 N6 C27 117.0(10) . . ?
C12 N1 Ru1 112.9(7) . . ?
C1 N1 Ru1 128.7(9) . . ?
C1 N1 C12 118.1(10) . . ?
C28 N7 Ru1 116.9(9) . . ?
C28 N7 C32 117.4(12) . . ?
C32 N7 Ru1 125.6(9) . . ?
C33 N8 Ru1 125.5(9) . . ?
C33 N8 C37 119.3(11) . . ?
C37 N8 Ru1 114.2(8) . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.7(11) . . ?
C2 C3 H3 120.2 . . ?
C3 C2 H2 120.4 . . ?
C1 C2 C3 119.2(12) . . ?
C1 C2 H2 120.4 . . ?
N4 C13 C14 119.4(11) . . ?
N4 C13 N3 116.8(10) . . ?
N3 C13 C14 123.7(11) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(12) . . ?
C11 C7 C6 119.3(10) . . ?
C11 C7 C8 116.7(10) . . ?
C8 C7 C6 123.8(11) . . ?
N9 C38 C37 117.5(11) . . ?
N9 C38 C39 123.2(13) . . ?
C39 C38 C37 119.3(12) . . ?
C4 C12 C11 120.8(11) . . ?
N1 C12 C4 122.2(11) . . ?
N1 C12 C11 117.1(10) . . ?
C4 C5 N3 120.8(10) . . ?
C6 C5 C4 120.4(11) . . ?
C6 C5 N3 118.4(11) . . ?
N1 C1 C2 123.0(13) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.2(13) . . ?
C25 C26 H26 119.9 . . ?
N5 C18 N3 117.4(11) . . ?
N5 C18 C19 122.2(12) . . ?
C19 C18 N3 120.4(12) . . ?
C17 C16 H16 121.4 . . ?
C17 C16 C15 117.1(12) . . ?
C15 C16 H16 121.4 . . ?
N2 C11 C7 124.1(10) . . ?
N2 C11 C12 116.2(11) . . ?
C7 C11 C12 119.7(10) . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.5(12) . . ?
C8 C9 H9 120.3 . . ?
C22 N5 C18 116.7(13) . . ?
N7 C28 C27 113.7(11) . . ?
C29 C28 N7 121.6(13) . . ?
C29 C28 C27 124.7(12) . . ?
N6 C27 C28 114.6(11) . . ?
C26 C27 N6 122.5(12) . . ?
C26 C27 C28 122.8(13) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 N2 124.0(12) . . ?
C9 C10 H10 118.0 . . ?
N6 C23 H23 118.8 . . ?
N6 C23 C24 122.5(13) . . ?
C24 C23 H23 118.8 . . ?
N9 C42 H42 118.7 . . ?
N9 C42 C41 122.7(12) . . ?
C41 C42 H42 118.7 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(15) . . ?
C20 C19 H19 120.0 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(13) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(14) . . ?
C30 C29 H29 120.4 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(15) . . ?
C21 C20 H20 120.5 . . ?
C26 C25 H25 121.5 . . ?
C24 C25 C26 117.0(13) . . ?
C24 C25 H25 121.5 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(12) . . ?
C9 C8 H8 120.3 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(14) . . ?
C31 C30 H30 119.9 . . ?
N7 C32 H32 118.9 . . ?
C31 C32 N7 122.3(13) . . ?
C31 C32 H32 118.9 . . ?
N8 C33 H33 118.4 . . ?
N8 C33 C34 123.1(14) . . ?
C34 C33 H33 118.4 . . ?
N4 C17 H17 116.6 . . ?
C16 C17 N4 126.8(14) . . ?
C16 C17 H17 116.6 . . ?
C30 C31 C32 119.2(14) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C42 C41 H41 121.4 . . ?
C40 C41 C42 117.2(13) . . ?
C40 C41 H41 121.4 . . ?
C33 C34 H34 121.1 . . ?
C33 C34 C35 117.8(15) . . ?
C35 C34 H34 121.1 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(14) . . ?
C25 C24 H24 119.7 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(14) . . ?
C22 C21 H21 120.5 . . ?
N8 C37 C38 114.0(11) . . ?
N8 C37 C36 119.5(13) . . ?
C36 C37 C38 126.4(12) . . ?
C36 C35 C34 119.7(13) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
N5 C22 C21 123.1(14) . . ?
N5 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C14 C15 C16 117.3(13) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
C38 C39 H39 121.5 . . ?
C38 C39 C40 117.1(14) . . ?
C40 C39 H39 121.5 . . ?
C41 C40 C39 120.7(14) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 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 N9 C38 C37 4.6(15) . . . . ?
Ru1 N9 C38 C39 -175.8(10) . . . . ?
Ru1 N9 C42 C41 175.2(10) . . . . ?
Ru1 N2 C11 C7 -168.9(9) . . . . ?
Ru1 N2 C11 C12 8.8(12) . . . . ?
Ru1 N2 C10 C9 168.2(10) . . . . ?
Ru1 N6 C27 C26 -173.8(9) . . . . ?
Ru1 N6 C27 C28 3.0(12) . . . . ?
Ru1 N6 C23 C24 174.2(9) . . . . ?
Ru1 N1 C12 C4 174.8(8) . . . . ?
Ru1 N1 C12 C11 -4.5(13) . . . . ?
Ru1 N1 C1 C2 -171.8(9) . . . . ?
Ru1 N7 C28 C27 6.1(12) . . . . ?
Ru1 N7 C28 C29 -172.5(9) . . . . ?
Ru1 N7 C32 C31 172.5(9) . . . . ?
Ru1 N8 C33 C34 167.1(13) . . . . ?
Ru1 N8 C37 C38 10.8(15) . . . . ?
Ru1 N8 C37 C36 -166.0(11) . . . . ?
N9 C38 C37 N8 -10.4(18) . . . . ?
N9 C38 C37 C36 166.1(14) . . . . ?
N9 C38 C39 C40 1(2) . . . . ?
N9 C42 C41 C40 -1(2) . . . . ?
C4 C3 C2 C1 -0.3(18) . . . . ?
C4 C12 C11 N2 177.9(10) . . . . ?
C4 C12 C11 C7 -4.3(16) . . . . ?
N3 C18 N5 C22 -179.8(13) . . . . ?
N3 C18 C19 C20 178.7(12) . . . . ?
N6 C23 C24 C25 2.5(19) . . . . ?
N1 C12 C11 N2 -2.8(15) . . . . ?
N1 C12 C11 C7 175.0(10) . . . . ?
N7 C28 C27 N6 -5.8(14) . . . . ?
N7 C28 C27 C26 170.9(11) . . . . ?
N7 C28 C29 C30 -1.8(18) . . . . ?
N7 C32 C31 C30 1.0(19) . . . . ?
N8 C33 C34 C35 -4(3) . . . . ?
C3 C4 C12 N1 -2.1(17) . . . . ?
C3 C4 C12 C11 177.2(10) . . . . ?
C3 C4 C5 N3 -0.2(18) . . . . ?
C3 C4 C5 C6 -173.6(11) . . . . ?
C3 C2 C1 N1 -1.9(19) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C13 N4 C17 C16 -2(2) . . . . ?
C13 N3 C5 C4 76.5(15) . . . . ?
C13 N3 C5 C6 -110.0(13) . . . . ?
C13 N3 C18 N5 66.7(15) . . . . ?
C13 N3 C18 C19 -110.6(14) . . . . ?
C6 C7 C11 N2 -178.0(10) . . . . ?
C6 C7 C11 C12 4.3(17) . . . . ?
C6 C7 C8 C9 177.2(12) . . . . ?
C7 C6 C5 C4 -2.6(17) . . . . ?
C7 C6 C5 N3 -176.1(10) . . . . ?
C38 N9 C42 C41 0(2) . . . . ?
C38 C39 C40 C41 -2(2) . . . . ?
C12 C4 C3 C2 2.1(17) . . . . ?
C12 C4 C5 N3 176.0(10) . . . . ?
C12 C4 C5 C6 2.6(17) . . . . ?
C12 N1 C1 C2 2.0(18) . . . . ?
C5 C4 C3 C2 178.3(11) . . . . ?
C5 C4 C12 N1 -178.5(10) . . . . ?
C5 C4 C12 C11 0.8(16) . . . . ?
C5 N3 C13 C14 179.5(12) . . . . ?
C5 N3 C13 N4 -1.8(17) . . . . ?
C5 N3 C18 N5 -102.1(13) . . . . ?
C5 N3 C18 C19 80.6(14) . . . . ?
C5 C6 C7 C11 -1.0(17) . . . . ?
C5 C6 C7 C8 -176.0(11) . . . . ?
C1 N1 C12 C4 0.0(17) . . . . ?
C1 N1 C12 C11 -179.2(10) . . . . ?
C26 C25 C24 C23 -0.2(19) . . . . ?
C18 N3 C13 C14 11.0(19) . . . . ?
C18 N3 C13 N4 -170.2(11) . . . . ?
C18 N3 C5 C4 -114.6(13) . . . . ?
C18 N3 C5 C6 58.9(15) . . . . ?
C18 N5 C22 C21 1(2) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C11 N2 C10 C9 -1.3(18) . . . . ?
C11 C7 C8 C9 2.1(18) . . . . ?
N5 C18 C19 C20 1(2) . . . . ?
C28 N7 C32 C31 -3.7(17) . . . . ?
C28 C29 C30 C31 -1.0(18) . . . . ?
C27 N6 C23 C24 -5.0(16) . . . . ?
C27 C26 C25 C24 0.6(18) . . . . ?
C27 C28 C29 C30 179.8(11) . . . . ?
C10 N2 C11 C7 2.2(16) . . . . ?
C10 N2 C11 C12 180.0(10) . . . . ?
C10 C9 C8 C7 -1.3(19) . . . . ?
C23 N6 C27 C26 5.5(16) . . . . ?
C23 N6 C27 C28 -177.8(10) . . . . ?
C42 N9 C38 C37 -179.5(12) . . . . ?
C42 N9 C38 C39 0.0(19) . . . . ?
C42 C41 C40 C39 2(2) . . . . ?
C19 C18 N5 C22 -3(2) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C29 C28 C27 N6 172.7(11) . . . . ?
C29 C28 C27 C26 -10.6(18) . . . . ?
C29 C30 C31 C32 1.4(19) . . . . ?
C20 C21 C22 N5 1(3) . . . . ?
C25 C26 C27 N6 -3.3(18) . . . . ?
C25 C26 C27 C28 -179.8(11) . . . . ?
C8 C7 C11 N2 -2.7(17) . . . . ?
C8 C7 C11 C12 179.7(10) . . . . ?
C8 C9 C10 N2 1(2) . . . . ?
C32 N7 C28 C27 -177.4(10) . . . . ?
C32 N7 C28 C29 4.0(16) . . . . ?
C33 N8 C37 C38 180.0(12) . . . . ?
C33 N8 C37 C36 3(2) . . . . ?
C33 C34 C35 C36 6(3) . . . . ?
C17 N4 C13 C14 1.9(18) . . . . ?
C17 N4 C13 N3 -176.9(11) . . . . ?
C17 C16 C15 C14 1(2) . . . . ?
C37 N8 C33 C34 -1(2) . . . . ?
C37 C38 C39 C40 -179.5(13) . . . . ?
C37 C36 C35 C34 -3(3) . . . . ?
C35 C36 C37 N8 -1(2) . . . . ?
C35 C36 C37 C38 -177.6(14) . . . . ?
C15 C14 C13 N4 -1(2) . . . . ?
C15 C14 C13 N3 178.1(13) . . . . ?
C15 C16 C17 N4 1(2) . . . . ?
C39 C38 C37 N8 170.0(12) . . . . ?
C39 C38 C37 C36 -13(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.812(3)
2 0.188(3)

####################################################################### 
# 
# 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_q_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2327679'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2022-11-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H15 Cl2 N3 O Pd'
_chemical_formula_sum            'C13 H15 Cl2 N3 O Pd'
_chemical_formula_weight         406.58
_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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.0324(10)
_cell_length_b                   15.1880(13)
_cell_length_c                   16.2973(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2978.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5156
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.4555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1743 before and 0.0856 after correction.
The Ratio of minimum to maximum transmission is 0.7031.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.495
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'phi and omega shutterless scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2172
_reflns_number_total             2618
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.392
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2618
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.041
_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)+(0.0691P)²+2.2266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C9(H9), C1(H1), C2(H2), C7(H7), C3(H3), C8(H8)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_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
Pd1 Pd 0.56527(3) 0.18890(2) 0.30562(2) 0.01503(16) Uani 1 1 d . . . . .
Cl1 Cl 0.55787(9) 0.06801(7) 0.22242(7) 0.0221(3) Uani 1 1 d . . . . .
Cl2 Cl 0.64792(10) 0.10788(8) 0.40789(7) 0.0246(3) Uani 1 1 d . . . . .
N2 N 0.4922(3) 0.2639(2) 0.2186(2) 0.0172(8) Uani 1 1 d . . . . .
N1 N 0.5738(3) 0.2996(2) 0.3735(2) 0.0153(8) Uani 1 1 d . . . . .
O1 O 0.8236(3) 0.3383(3) 0.1517(2) 0.0404(10) Uani 1 1 d . . . . .
N3 N 0.6199(3) 0.3751(2) 0.2527(2) 0.0174(8) Uani 1 1 d . . . . .
C10 C 0.5312(4) 0.3448(3) 0.2034(3) 0.0150(9) Uani 1 1 d . . . . .
C5 C 0.6068(3) 0.3743(3) 0.3379(3) 0.0155(9) Uani 1 1 d . . . . .
C11 C 0.6965(4) 0.4404(3) 0.2175(3) 0.0217(10) Uani 1 1 d . . . . .
H11A H 0.754353 0.454445 0.258612 0.026 Uiso 1 1 calc R U . . .
H11B H 0.654699 0.495166 0.206006 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4050(4) 0.2337(3) 0.1749(3) 0.0191(10) Uani 1 1 d . . . . .
H6 H 0.375094 0.177459 0.187751 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6297(4) 0.4489(3) 0.3853(3) 0.0214(10) Uani 1 1 d . . . . .
H4 H 0.655976 0.501287 0.360124 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4864(4) 0.3971(3) 0.1414(3) 0.0175(9) Uani 1 1 d . . . . .
H9 H 0.515319 0.454260 0.131090 0.021 Uiso 1 1 calc R U . . .
C1 C 0.5544(4) 0.2979(3) 0.4554(3) 0.0213(11) Uani 1 1 d . . . . .
H1 H 0.526900 0.245267 0.479585 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5732(4) 0.3698(3) 0.5047(3) 0.0240(11) Uani 1 1 d . . . . .
H2 H 0.558688 0.367586 0.561909 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3581(4) 0.2819(3) 0.1124(3) 0.0208(10) Uani 1 1 d . . . . .
H7 H 0.298031 0.258695 0.081308 0.025 Uiso 1 1 calc R U . . .
C3 C 0.6139(4) 0.4454(3) 0.4686(3) 0.0254(11) Uani 1 1 d . . . . .
H3 H 0.630918 0.495249 0.501527 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4001(4) 0.3650(3) 0.0955(3) 0.0216(10) Uani 1 1 d . . . . .
H8 H 0.369315 0.399348 0.052435 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7521(4) 0.4103(4) 0.1398(3) 0.0308(12) Uani 1 1 d . . . . .
H12A H 0.694383 0.393832 0.099364 0.037 Uiso 1 1 calc R U . . .
H12B H 0.795205 0.459941 0.116543 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7792(5) 0.2560(4) 0.1290(4) 0.0389(14) Uani 1 1 d . . . . .
H13A H 0.755343 0.258129 0.071561 0.058 Uiso 1 1 calc R U . . .
H13B H 0.715257 0.242316 0.164024 0.058 Uiso 1 1 calc R U . . .
H13C H 0.836063 0.210403 0.135690 0.058 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
Pd1 Cl1 2.2843(12) . ?
Pd1 Cl2 2.2981(11) . ?
Pd1 N2 2.020(4) . ?
Pd1 N1 2.016(4) . ?
N2 C10 1.338(6) . ?
N2 C6 1.348(6) . ?
N1 C5 1.334(6) . ?
N1 C1 1.356(6) . ?
O1 C12 1.405(7) . ?
O1 C13 1.409(7) . ?
N3 C10 1.413(6) . ?
N3 C5 1.398(6) . ?
N3 C11 1.470(5) . ?
C10 C9 1.395(6) . ?
C5 C4 1.399(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.503(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.372(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.369(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(7) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
Cl1 Pd1 Cl2 90.97(4) . . ?
N2 Pd1 Cl1 91.10(11) . . ?
N2 Pd1 Cl2 177.91(11) . . ?
N1 Pd1 Cl1 176.82(11) . . ?
N1 Pd1 Cl2 91.52(11) . . ?
N1 Pd1 N2 86.41(15) . . ?
C10 N2 Pd1 119.6(3) . . ?
C10 N2 C6 119.2(4) . . ?
C6 N2 Pd1 121.1(3) . . ?
C5 N1 Pd1 119.1(3) . . ?
C5 N1 C1 119.8(4) . . ?
C1 N1 Pd1 121.0(3) . . ?
C12 O1 C13 115.0(4) . . ?
C10 N3 C11 118.2(4) . . ?
C5 N3 C10 118.4(3) . . ?
C5 N3 C11 117.7(3) . . ?
N2 C10 N3 117.4(4) . . ?
N2 C10 C9 121.4(4) . . ?
C9 C10 N3 121.2(4) . . ?
N1 C5 N3 118.3(4) . . ?
N1 C5 C4 120.4(4) . . ?
N3 C5 C4 121.2(4) . . ?
N3 C11 H11A 108.8 . . ?
N3 C11 H11B 108.8 . . ?
N3 C11 C12 113.8(4) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
N2 C6 H6 119.0 . . ?
N2 C6 C7 121.9(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 119.1(4) . . ?
C8 C9 H9 120.5 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(4) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(5) . . ?
C3 C2 H2 120.9 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.7(4) . . ?
C8 C7 H7 120.6 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
O1 C12 C11 113.1(4) . . ?
O1 C12 H12A 109.0 . . ?
O1 C12 H12B 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
Pd1 N2 C10 N3 -2.8(5) . . . . ?
Pd1 N2 C10 C9 177.1(3) . . . . ?
Pd1 N2 C6 C7 -176.4(3) . . . . ?
Pd1 N1 C5 N3 8.3(5) . . . . ?
Pd1 N1 C5 C4 -170.3(3) . . . . ?
Pd1 N1 C1 C2 171.7(3) . . . . ?
N2 C10 C9 C8 0.5(7) . . . . ?
N2 C6 C7 C8 -1.8(7) . . . . ?
N1 C5 C4 C3 -2.5(6) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
N3 C10 C9 C8 -179.7(4) . . . . ?
N3 C5 C4 C3 178.9(4) . . . . ?
N3 C11 C12 O1 -65.2(5) . . . . ?
C10 N2 C6 C7 3.3(7) . . . . ?
C10 N3 C5 N1 51.7(5) . . . . ?
C10 N3 C5 C4 -129.7(4) . . . . ?
C10 N3 C11 C12 -57.7(6) . . . . ?
C10 C9 C8 C7 1.0(7) . . . . ?
C5 N1 C1 C2 -3.6(6) . . . . ?
C5 N3 C10 N2 -54.8(5) . . . . ?
C5 N3 C10 C9 125.4(4) . . . . ?
C5 N3 C11 C12 149.3(4) . . . . ?
C5 C4 C3 C2 -1.5(7) . . . . ?
C11 N3 C10 N2 152.4(4) . . . . ?
C11 N3 C10 C9 -27.5(6) . . . . ?
C11 N3 C5 N1 -155.4(4) . . . . ?
C11 N3 C5 C4 23.2(6) . . . . ?
C6 N2 C10 N3 177.6(4) . . . . ?
C6 N2 C10 C9 -2.6(6) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?
C1 N1 C5 N3 -176.4(4) . . . . ?
C1 N1 C5 C4 5.0(6) . . . . ?
C1 C2 C3 C4 2.9(7) . . . . ?
C13 O1 C12 C11 100.8(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_q_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2327678'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H31 Cl2 N9 Pd Ru, 2(F6 P)'
_chemical_formula_sum            'C42 H31 Cl2 F12 N9 P2 Pd Ru'
_chemical_formula_weight         1230.07
_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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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                   12.689(8)
_cell_length_b                   14.266(9)
_cell_length_c                   14.621(9)
_cell_angle_alpha                84.687(11)
_cell_angle_beta                 88.882(11)
_cell_angle_gamma                83.021(11)
_cell_volume                     2616(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2448
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      19.369
_cell_measurement_theta_min      2.294
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.6465
_exptl_absorpt_correction_T_min  0.4516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1272 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.6985.
The λ/2 correction factor is Not present.
;
_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       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_unetI/netI     0.2014
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22515
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.617
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'omega and phi shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.41
_diffrn_source_power             0.0705
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3821
_reflns_number_total             9206
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9206
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0008P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.2142
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Ru1-N6 \\sim Ru1-N6A
 with sigma of 0.02
 Ru1-N7 \\sim Ru1-N7A
 with sigma of 0.02
 N6-C27 \\sim N6A-C27A
 with sigma of 0.02
 N6-C23 \\sim N6A-C23A
 with sigma of 0.02
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C26-C25 \\sim C26A-C25A
 with sigma of 0.02
 C32-C30 \\sim C32A-C30A
 with sigma of 0.04
 C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 C28-C32 \\sim C28A-C32A
 with sigma of 0.04
 N7-C29 \\sim N7A-C29A
 with sigma of 0.04
 C28-N7 \\sim C28A-N7A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 N7-C32 \\sim N7A-C32A
 with sigma of 0.02
 C26-C24 \\sim C26A-C24A
 with sigma of 0.04
 C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 C25-C23 \\sim C25A-C23A
 with sigma of 0.04
 C31-C30 \\sim C31A-C30A
 with sigma of 0.02
 C30-C29 \\sim C30A-C29A
 with sigma of 0.02
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 Ru1-C27 \\sim Ru1-C27A
 with sigma of 0.04
 Ru1-C23 \\sim Ru1-C23A
 with sigma of 0.04
 N7-C31 \\sim N7A-C31A
 with sigma of 0.04
 Ru1-C28 \\sim Ru1-C28A
 with sigma of 0.04
 Ru1-C32 \\sim Ru1-C32A
 with sigma of 0.04
 N6-C26 \\sim N6A-C26A
 with sigma of 0.04
 N6-C24 \\sim N6A-C24A
 with sigma of 0.04
 N6-C28 \\sim N6A-C28A
 with sigma of 0.04
 C31-C29 \\sim C31A-C29A
 with sigma of 0.04
 C27-C25 \\sim C27A-C25A
 with sigma of 0.04
 C27-C23 \\sim C27A-C23A
 with sigma of 0.04
 C27-N7 \\sim C27A-N7A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(N6) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C23A) \\sim Ueq, Uanis(N6A) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C25A)
\\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C23A) = Uanis(C23)
Uanis(C24A) = Uanis(C24)
Uanis(N6A) = Uanis(N6)
Uanis(N7A) = Uanis(N7)
Uanis(C32A) = Uanis(C32)
4. Others
 Fixed Sof: Pd1(0.7) Cl1(0.7) Cl2(0.7) N6(0.6) C27(0.6) C26(0.6) H26(0.6)
 C25(0.6) H25(0.6) C24(0.6) H24(0.6) C23(0.6) H23(0.6) C28(0.6) N7(0.6)
 C32(0.6) H32(0.6) C31(0.6) H31(0.6) C30(0.6) H30(0.6) C29(0.6) H29(0.6)
 Cl2A(0.3) Pd1A(0.3) Cl1A(0.3) N6A(0.4) C27A(0.4) C26A(0.4) H26A(0.4) C25A(0.4)
 H25A(0.4) C24A(0.4) H24A(0.4) C23A(0.4) H23A(0.4) C28A(0.4) N7A(0.4) C32A(0.4)
 H32A(0.4) C31A(0.4) H31A(0.4) C30A(0.4) H30A(0.4) C29A(0.4) H29A(0.4)
5.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C26(H26), C25(H25), C24(H24), C23(H23), C4(H4), C3(H3),
 C6(H6), C9(H9), C42(H42), C7(H7), C39(H39), C33(H33), C15(H15), C41(H41),
 C16(H16), C40(H40), C1(H1), C2(H2), C36(H36), C32(H32), C31(H31), C30(H30),
 C29(H29), C35(H35), C8(H8), C20(H20), C34(H34), C19(H19), C18(H18), C26A(H26A),
  C25A(H25A), C24A(H24A), C23A(H23A), C32A(H32A), C31A(H31A), C30A(H30A),
 C29A(H29A)
5.b Fitted hexagon refined as free rotating group:
 N6(C27,C26,C25,C24,C23), C28(N7,C32,C31,C30,C29), N6A(C27A,C26A,C25A,C24A,
 C23A), C28A(N7A,C32A,C31A,C30A,C29A)
;
_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 0.13851(6) 0.24028(7) 0.09593(6) 0.0795(3) Uani 1 1 d D . . . .
Pd1 Pd 0.34095(12) 0.29323(10) 0.65972(11) 0.0574(4) Uani 0.7 1 d . . P A 1
P2 P 0.3740(2) 0.76152(19) -0.12517(19) 0.0688(8) Uani 1 1 d . . . . .
P1 P 0.6572(3) 0.1175(2) 0.7140(3) 0.0881(10) Uani 1 1 d . . . . .
Cl1 Cl 0.2038(3) 0.2711(3) 0.7575(2) 0.0719(11) Uani 0.7 1 d . . P A 1
Cl2 Cl 0.3327(3) 0.4471(3) 0.6932(3) 0.0735(11) Uani 0.7 1 d . . P A 1
F4 F 0.5672(5) 0.1898(4) 0.7549(4) 0.102(2) Uani 1 1 d . . . . .
F12 F 0.2849(5) 0.8459(4) -0.1468(4) 0.101(2) Uani 1 1 d . . . . .
F1 F 0.7463(5) 0.0427(4) 0.6736(5) 0.108(2) Uani 1 1 d . . . . .
N8 N 0.2185(6) 0.3491(6) 0.0419(5) 0.070(2) Uani 1 1 d . . . . .
N3 N 0.3723(6) 0.2101(6) 0.4710(5) 0.067(2) Uani 1 1 d . . . . .
F5 F 0.7041(5) 0.0902(4) 0.8140(5) 0.112(2) Uani 1 1 d . . . . .
F2 F 0.6100(6) 0.1416(5) 0.6141(5) 0.127(3) Uani 1 1 d . . . . .
F3 F 0.5830(5) 0.0362(4) 0.7317(5) 0.119(2) Uani 1 1 d . . . . .
F10 F 0.2865(5) 0.6947(4) -0.1140(5) 0.122(2) Uani 1 1 d . U . . .
N2 N 0.3465(5) 0.1490(6) 0.6242(5) 0.070(2) Uani 1 1 d . . . . .
N4 N 0.2282(6) 0.2251(5) 0.2117(5) 0.066(2) Uani 1 1 d . . . . .
N1 N 0.4497(7) 0.3089(6) 0.5685(5) 0.074(2) Uani 1 1 d . . . . .
N9 N 0.2571(6) 0.1671(6) 0.0204(6) 0.072(2) Uani 1 1 d . . . . .
F8 F 0.4609(5) 0.8337(5) -0.1326(5) 0.121(2) Uani 1 1 d . . . . .
F7 F 0.3629(5) 0.7793(6) -0.0212(4) 0.131(3) Uani 1 1 d . . . . .
F6 F 0.7294(6) 0.1973(5) 0.6977(6) 0.150(3) Uani 1 1 d . . . . .
C5 C 0.4436(9) 0.2748(7) 0.4845(7) 0.070(3) Uani 1 1 d . . . . .
C14 C 0.2270(7) 0.2710(6) 0.3691(7) 0.069(3) Uani 1 1 d . . . . .
C13 C 0.3280(7) 0.2154(6) 0.3829(6) 0.058(2) Uani 1 1 d . . . . .
C12 C 0.3724(7) 0.1698(6) 0.3128(6) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.438921 0.131761 0.321507 0.074 Uiso 1 1 calc R U . . .
N5 N 0.0397(6) 0.3226(6) 0.1784(6) 0.090(3) Uani 1 1 d . . . . .
C22 C 0.1807(7) 0.2733(7) 0.2830(7) 0.068(3) Uani 1 1 d . . . . .
F9 F 0.3855(7) 0.7505(7) -0.2283(6) 0.173(3) Uani 1 1 d . U . . .
F11 F 0.4633(6) 0.6797(5) -0.1018(8) 0.185(4) Uani 1 1 d . . . . .
C11 C 0.3235(7) 0.1770(6) 0.2282(7) 0.066(3) Uani 1 1 d . . . . .
H11 H 0.359648 0.146274 0.179687 0.079 Uiso 1 1 calc R U . . .
N6 N 0.0635(8) 0.1167(7) 0.1457(8) 0.066(3) Uani 0.6 1 d DG U P B 1
C27 C -0.0243(9) 0.1064(8) 0.0938(7) 0.080(5) Uani 0.6 1 d DG U P B 1
C26 C -0.0818(9) 0.0303(10) 0.1156(9) 0.088(6) Uani 0.6 1 d DG U P B 1
H26 H -0.141856 0.023325 0.080144 0.105 Uiso 0.6 1 calc R U P B 1
C25 C -0.0515(11) -0.0356(8) 0.1893(10) 0.119(7) Uani 0.6 1 d DG U P B 1
H25 H -0.090768 -0.087564 0.204152 0.142 Uiso 0.6 1 calc R U P B 1
C24 C 0.0364(11) -0.0253(8) 0.2411(8) 0.103(5) Uani 0.6 1 d DG U P B 1
H24 H 0.057128 -0.070340 0.291462 0.123 Uiso 0.6 1 calc R U P B 1
C23 C 0.0939(9) 0.0508(8) 0.2193(8) 0.111(5) Uani 0.6 1 d DG U P B 1
H23 H 0.153937 0.057773 0.254762 0.133 Uiso 0.6 1 calc R U P B 1
C10 C 0.3599(8) 0.1307(8) 0.5331(6) 0.073(3) Uani 1 1 d . . . . .
C4 C 0.5129(8) 0.3063(7) 0.4171(7) 0.070(3) Uani 1 1 d . . . . .
H4 H 0.510700 0.285298 0.357423 0.084 Uiso 1 1 calc R U . . .
C38 C 0.3260(9) 0.2227(9) -0.0274(7) 0.079(3) Uani 1 1 d . . . . .
C37 C 0.3008(9) 0.3237(9) -0.0151(7) 0.079(3) Uani 1 1 d . . . . .
C21 C 0.0805(7) 0.3268(7) 0.2620(8) 0.082(3) Uani 1 1 d . . . . .
C3 C 0.5840(10) 0.3666(8) 0.4345(8) 0.090(3) Uani 1 1 d . . . . .
H3 H 0.629659 0.388823 0.387184 0.108 Uiso 1 1 calc R U . . .
C6 C 0.3391(9) 0.0752(10) 0.6836(8) 0.096(4) Uani 1 1 d . . . . .
H6 H 0.335019 0.085769 0.746862 0.115 Uiso 1 1 calc R U . A 1
C9 C 0.3604(9) 0.0434(8) 0.5053(7) 0.086(3) Uani 1 1 d . . . . .
H9 H 0.368327 0.033088 0.442117 0.103 Uiso 1 1 calc R U . . .
C42 C 0.2715(8) 0.0728(9) 0.0183(8) 0.095(4) Uani 1 1 d . . . . .
H42 H 0.224158 0.035252 0.051501 0.114 Uiso 1 1 calc R U . . .
C7 C 0.3368(9) -0.0132(10) 0.6623(8) 0.098(4) Uani 1 1 d . . . . .
H7 H 0.327034 -0.062869 0.708459 0.117 Uiso 1 1 calc R U . . .
C39 C 0.4089(8) 0.1828(8) -0.0785(7) 0.087(3) Uani 1 1 d . . . . .
H39 H 0.455653 0.220924 -0.111684 0.104 Uiso 1 1 calc R U . . .
C33 C 0.1985(9) 0.4400(9) 0.0551(8) 0.088(4) Uani 1 1 d . . . . .
H33 H 0.143091 0.459384 0.096367 0.105 Uiso 1 1 calc R U . . .
C15 C 0.1720(7) 0.3278(7) 0.4351(7) 0.086(3) Uani 1 1 d . . . . .
H15 H 0.202652 0.329069 0.493654 0.103 Uiso 1 1 calc R U . . .
C41 C 0.3554(8) 0.0287(8) -0.0322(9) 0.092(4) Uani 1 1 d . . . . .
H41 H 0.366348 -0.038235 -0.033454 0.111 Uiso 1 1 calc R U . . .
C16 C 0.0791(8) 0.3787(8) 0.4160(7) 0.088(3) Uani 1 1 d . . . . .
H16 H 0.044509 0.413936 0.462404 0.106 Uiso 1 1 calc R U . . .
C17 C 0.0287(8) 0.3829(9) 0.3291(7) 0.098(4) Uani 1 1 d . . . . .
C40 C 0.4216(9) 0.0868(9) -0.0801(8) 0.096(4) Uani 1 1 d . . . . .
H40 H 0.478320 0.058394 -0.115476 0.115 Uiso 1 1 calc R U . . .
C1 C 0.5192(13) 0.3664(8) 0.5868(9) 0.102(4) Uani 1 1 d . . . . .
H1 H 0.520423 0.388044 0.646218 0.122 Uiso 1 1 calc R U . . .
C2 C 0.5887(12) 0.3947(8) 0.5213(10) 0.106(4) Uani 1 1 d . . . . .
H2 H 0.640424 0.433827 0.535625 0.127 Uiso 1 1 calc R U . . .
C36 C 0.3572(10) 0.3892(9) -0.0605(8) 0.103(4) Uani 1 1 d . . . . .
H36 H 0.412722 0.370311 -0.101842 0.123 Uiso 1 1 calc R U . . .
C28 C -0.0458(8) 0.1730(6) 0.0117(6) 0.054(4) Uani 0.6 1 d DG U P B 1
N7 N 0.0297(7) 0.2361(7) -0.0009(6) 0.063(3) Uani 0.6 1 d DG U P B 1
C32 C 0.0233(7) 0.3035(6) -0.0762(7) 0.058(3) Uani 0.6 1 d DG U P B 1
H32 H 0.074865 0.346631 -0.084771 0.070 Uiso 0.6 1 calc R U P B 1
C31 C -0.0586(9) 0.3080(7) -0.1388(6) 0.064(5) Uani 0.6 1 d DG U P B 1
H31 H -0.062922 0.354070 -0.190231 0.077 Uiso 0.6 1 calc R U P B 1
C30 C -0.1340(8) 0.2449(9) -0.1262(7) 0.065(5) Uani 0.6 1 d DG U P B 1
H30 H -0.189979 0.247922 -0.169004 0.078 Uiso 0.6 1 calc R U P B 1
C29 C -0.1277(7) 0.1774(8) -0.0509(8) 0.076(5) Uani 0.6 1 d DG U P B 1
H29 H -0.179249 0.134335 -0.042316 0.091 Uiso 0.6 1 calc R U P B 1
C35 C 0.3326(10) 0.4830(8) -0.0455(8) 0.104(4) Uani 1 1 d . . . . .
H35 H 0.371462 0.529734 -0.075927 0.125 Uiso 1 1 calc R U . . .
C8 C 0.3492(8) -0.0308(8) 0.5706(9) 0.098(4) Uani 1 1 d . . . . .
H8 H 0.349937 -0.093393 0.553134 0.117 Uiso 1 1 calc R U . . .
C20 C -0.0541(9) 0.3675(10) 0.1618(8) 0.132(6) Uani 1 1 d . . . . .
H20 H -0.086558 0.359186 0.105607 0.158 Uiso 1 1 calc R U . . .
C34 C 0.2549(12) 0.5074(9) 0.0111(8) 0.107(5) Uani 1 1 d . . . . .
H34 H 0.237571 0.572147 0.021872 0.128 Uiso 1 1 calc R U . . .
C19 C -0.1113(9) 0.4277(11) 0.2215(9) 0.150(6) Uani 1 1 d . . . . .
H19 H -0.177066 0.463278 0.203689 0.180 Uiso 1 1 calc R U . . .
C18 C -0.0706(8) 0.4330(10) 0.3029(9) 0.133(6) Uani 1 1 d . . . . .
H18 H -0.108955 0.471534 0.344946 0.160 Uiso 1 1 calc R U . . .
Cl2A Cl 0.2703(9) 0.4012(7) 0.7114(7) 0.082(3) Uani 0.3 1 d . . P A 2
Pd1A Pd 0.3079(3) 0.2514(2) 0.6660(2) 0.0521(9) Uani 0.3 1 d . . P A 2
Cl1A Cl 0.1803(7) 0.2019(7) 0.7616(6) 0.067(2) Uani 0.3 1 d . . P A 2
N6A N 0.0502(11) 0.1381(10) 0.1117(11) 0.066(3) Uani 0.4 1 d DG U P B 2
C27A C -0.0330(12) 0.1422(9) 0.0504(10) 0.061(6) Uani 0.4 1 d DG U P B 2
C26A C -0.1007(12) 0.0722(12) 0.0582(12) 0.091(8) Uani 0.4 1 d DG U P B 2
H26A H -0.157571 0.074936 0.016316 0.109 Uiso 0.4 1 calc R U P B 2
C25A C -0.0852(15) -0.0019(11) 0.1271(14) 0.101(10) Uani 0.4 1 d DG U P B 2
H25A H -0.131466 -0.049764 0.132422 0.121 Uiso 0.4 1 calc R U P B 2
C24A C -0.0020(16) -0.0060(11) 0.1884(12) 0.103(5) Uani 0.4 1 d DG U P B 2
H24A H 0.008602 -0.056602 0.235512 0.123 Uiso 0.4 1 calc R U P B 2
C23A C 0.0657(13) 0.0640(12) 0.1806(11) 0.111(5) Uani 0.4 1 d DG U P B 2
H23A H 0.122567 0.061260 0.222496 0.133 Uiso 0.4 1 calc R U P B 2
C28A C -0.0415(11) 0.2252(9) -0.0227(9) 0.062(6) Uani 0.4 1 d DG U P B 2
N7A N 0.0419(10) 0.2800(10) -0.0230(8) 0.063(3) Uani 0.4 1 d DG . P B 2
C32A C 0.0513(10) 0.3509(9) -0.0936(9) 0.058(3) Uani 0.4 1 d DG . P B 2
H32A H 0.108339 0.388309 -0.093864 0.070 Uiso 0.4 1 calc R U P B 2
C31A C -0.0227(12) 0.3669(10) -0.1639(8) 0.058(6) Uani 0.4 1 d DG . P B 2
H31A H -0.016289 0.415298 -0.212149 0.069 Uiso 0.4 1 calc R U P B 2
C30A C -0.1061(10) 0.3121(12) -0.1636(9) 0.068(8) Uani 0.4 1 d DG . P B 2
H30A H -0.156742 0.323055 -0.211576 0.082 Uiso 0.4 1 calc R U P B 2
C29A C -0.1155(10) 0.2413(11) -0.0929(11) 0.083(9) Uani 0.4 1 d DG . P B 2
H29A H -0.172569 0.203822 -0.092716 0.100 Uiso 0.4 1 calc R U 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 N8 2.047(9) . ?
Ru1 N4 2.038(7) . ?
Ru1 N9 2.084(8) . ?
Ru1 N5 2.061(8) . ?
Ru1 N6 2.165(7) . ?
Ru1 N7 2.007(7) . ?
Ru1 N6A 1.939(10) . ?
Ru1 N7A 2.140(9) . ?
Pd1 Cl1 2.264(4) . ?
Pd1 Cl2 2.282(4) . ?
Pd1 N2 2.161(9) . ?
Pd1 N1 1.918(9) . ?
P2 F12 1.562(6) . ?
P2 F10 1.546(7) . ?
P2 F8 1.594(7) . ?
P2 F7 1.565(7) . ?
P2 F9 1.533(8) . ?
P2 F11 1.544(7) . ?
P1 F4 1.589(6) . ?
P1 F1 1.602(6) . ?
P1 F5 1.586(7) . ?
P1 F2 1.582(7) . ?
P1 F3 1.581(7) . ?
P1 F6 1.544(7) . ?
N8 C37 1.359(12) . ?
N8 C33 1.322(12) . ?
N3 C5 1.397(12) . ?
N3 C13 1.408(10) . ?
N3 C10 1.406(11) . ?
N2 C10 1.384(11) . ?
N2 C6 1.312(12) . ?
N2 Pd1A 1.652(9) . ?
N4 C22 1.389(11) . ?
N4 C11 1.330(10) . ?
N1 C5 1.369(12) . ?
N1 C1 1.322(14) . ?
N1 Pd1A 2.446(10) . ?
N9 C38 1.387(13) . ?
N9 C42 1.338(12) . ?
C5 C4 1.389(13) . ?
C14 C13 1.430(11) . ?
C14 C22 1.396(12) . ?
C14 C15 1.434(12) . ?
C13 C12 1.343(11) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(11) . ?
N5 C21 1.346(12) . ?
N5 C20 1.297(12) . ?
C22 C21 1.424(12) . ?
C11 H11 0.9500 . ?
N6 C27 1.3900 . ?
N6 C23 1.3900 . ?
C27 C26 1.3900 . ?
C27 C28 1.468(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 H23 0.9500 . ?
C10 C9 1.346(13) . ?
C4 H4 0.9500 . ?
C4 C3 1.363(13) . ?
C38 C37 1.465(14) . ?
C38 C39 1.375(13) . ?
C37 C36 1.361(15) . ?
C21 C17 1.423(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.371(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.331(15) . ?
C6 Pd1A 2.487(14) . ?
C9 H9 0.9500 . ?
C9 C8 1.377(13) . ?
C42 H42 0.9500 . ?
C42 C41 1.402(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.361(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.327(12) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.427(13) . ?
C17 C18 1.413(13) . ?
C40 H40 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.356(16) . ?
C2 H2 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.373(14) . ?
C28 N7 1.3900 . ?
C28 C29 1.3900 . ?
N7 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.310(15) . ?
C8 H8 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.410(14) . ?
C34 H34 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.319(14) . ?
C18 H18 0.9500 . ?
Cl2A Pd1A 2.288(9) . ?
Pd1A Cl1A 2.254(9) . ?
N6A C27A 1.3900 . ?
N6A C23A 1.3900 . ?
C27A C26A 1.3900 . ?
C27A C28A 1.516(13) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C28A N7A 1.3900 . ?
C28A C29A 1.3900 . ?
N7A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C29A 1.3900 . ?
C29A H29A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Ru1 N9 79.1(3) . . ?
N8 Ru1 N5 94.9(3) . . ?
N8 Ru1 N6 174.7(4) . . ?
N8 Ru1 N7A 82.9(4) . . ?
N4 Ru1 N8 90.8(3) . . ?
N4 Ru1 N9 93.1(3) . . ?
N4 Ru1 N5 80.4(3) . . ?
N4 Ru1 N6 89.9(4) . . ?
N4 Ru1 N7A 170.8(4) . . ?
N9 Ru1 N6 95.6(4) . . ?
N9 Ru1 N7A 92.2(4) . . ?
N5 Ru1 N9 171.2(3) . . ?
N5 Ru1 N6 90.3(4) . . ?
N5 Ru1 N7A 93.5(5) . . ?
N7 Ru1 N8 101.9(3) . . ?
N7 Ru1 N4 167.0(4) . . ?
N7 Ru1 N9 92.1(4) . . ?
N7 Ru1 N5 95.4(4) . . ?
N7 Ru1 N6 77.7(4) . . ?
N6A Ru1 N8 163.9(5) . . ?
N6A Ru1 N4 104.8(5) . . ?
N6A Ru1 N9 95.5(6) . . ?
N6A Ru1 N5 92.0(6) . . ?
N6A Ru1 N7A 82.2(6) . . ?
Cl1 Pd1 Cl2 90.19(16) . . ?
N2 Pd1 Cl1 90.2(2) . . ?
N2 Pd1 Cl2 178.3(2) . . ?
N1 Pd1 Cl1 175.0(3) . . ?
N1 Pd1 Cl2 92.4(3) . . ?
N1 Pd1 N2 87.1(3) . . ?
F12 P2 F8 90.0(4) . . ?
F12 P2 F7 88.6(4) . . ?
F10 P2 F12 88.3(3) . . ?
F10 P2 F8 176.9(4) . . ?
F10 P2 F7 90.4(4) . . ?
F7 P2 F8 86.9(4) . . ?
F9 P2 F12 89.2(4) . . ?
F9 P2 F10 92.2(5) . . ?
F9 P2 F8 90.4(4) . . ?
F9 P2 F7 176.6(5) . . ?
F9 P2 F11 92.0(6) . . ?
F11 P2 F12 178.4(5) . . ?
F11 P2 F10 92.8(4) . . ?
F11 P2 F8 88.9(4) . . ?
F11 P2 F7 90.1(5) . . ?
F4 P1 F1 178.7(4) . . ?
F5 P1 F4 89.7(4) . . ?
F5 P1 F1 90.1(4) . . ?
F2 P1 F4 91.2(4) . . ?
F2 P1 F1 89.0(4) . . ?
F2 P1 F5 178.3(4) . . ?
F3 P1 F4 89.6(3) . . ?
F3 P1 F1 89.1(3) . . ?
F3 P1 F5 89.1(4) . . ?
F3 P1 F2 89.5(4) . . ?
F6 P1 F4 90.1(4) . . ?
F6 P1 F1 91.3(4) . . ?
F6 P1 F5 90.5(4) . . ?
F6 P1 F2 90.9(5) . . ?
F6 P1 F3 179.5(5) . . ?
C37 N8 Ru1 115.2(7) . . ?
C33 N8 Ru1 127.7(8) . . ?
C33 N8 C37 117.1(10) . . ?
C5 N3 C13 116.6(8) . . ?
C5 N3 C10 123.3(9) . . ?
C10 N3 C13 118.9(9) . . ?
C10 N2 Pd1 119.2(7) . . ?
C10 N2 Pd1A 128.2(7) . . ?
C6 N2 Pd1 124.6(8) . . ?
C6 N2 C10 116.2(10) . . ?
C6 N2 Pd1A 113.6(8) . . ?
C22 N4 Ru1 113.5(6) . . ?
C11 N4 Ru1 129.9(7) . . ?
C11 N4 C22 116.6(8) . . ?
C5 N1 Pd1 120.7(9) . . ?
C5 N1 Pd1A 107.9(8) . . ?
C1 N1 Pd1 115.6(9) . . ?
C1 N1 C5 122.9(10) . . ?
C1 N1 Pd1A 129.2(8) . . ?
C38 N9 Ru1 115.4(7) . . ?
C42 N9 Ru1 124.5(8) . . ?
C42 N9 C38 120.0(9) . . ?
N1 C5 N3 120.1(10) . . ?
N1 C5 C4 116.3(11) . . ?
C4 C5 N3 123.6(10) . . ?
C13 C14 C15 125.3(9) . . ?
C22 C14 C13 117.2(8) . . ?
C22 C14 C15 117.5(8) . . ?
N3 C13 C14 117.0(8) . . ?
C12 C13 N3 124.5(8) . . ?
C12 C13 C14 118.5(8) . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C11 121.4(9) . . ?
C11 C12 H12 119.3 . . ?
C21 N5 Ru1 113.0(6) . . ?
C20 N5 Ru1 129.7(8) . . ?
C20 N5 C21 117.3(9) . . ?
N4 C22 C14 123.2(8) . . ?
N4 C22 C21 115.2(9) . . ?
C14 C22 C21 121.6(9) . . ?
N4 C11 C12 123.0(9) . . ?
N4 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C27 N6 Ru1 112.2(6) . . ?
C27 N6 C23 120.0 . . ?
C23 N6 Ru1 127.8(6) . . ?
N6 C27 C26 120.0 . . ?
N6 C27 C28 117.2(8) . . ?
C26 C27 C28 122.6(8) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
N6 C23 H23 120.0 . . ?
C24 C23 N6 120.0 . . ?
C24 C23 H23 120.0 . . ?
N2 C10 N3 115.4(10) . . ?
C9 C10 N3 122.0(9) . . ?
C9 C10 N2 122.6(9) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.5(11) . . ?
C3 C4 H4 119.2 . . ?
N9 C38 C37 112.8(10) . . ?
C39 C38 N9 121.1(10) . . ?
C39 C38 C37 126.0(12) . . ?
N8 C37 C38 117.4(11) . . ?
N8 C37 C36 121.7(10) . . ?
C36 C37 C38 120.9(11) . . ?
N5 C21 C22 117.9(9) . . ?
N5 C21 C17 123.0(9) . . ?
C17 C21 C22 119.1(10) . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.0(12) . . ?
C2 C3 H3 120.5 . . ?
N2 C6 H6 117.4 . . ?
N2 C6 C7 125.2(12) . . ?
N2 C6 Pd1A 37.5(6) . . ?
C7 C6 H6 117.4 . . ?
C7 C6 Pd1A 158.0(10) . . ?
C10 C9 H9 120.8 . . ?
C10 C9 C8 118.4(11) . . ?
C8 C9 H9 120.8 . . ?
N9 C42 H42 119.5 . . ?
N9 C42 C41 121.0(11) . . ?
C41 C42 H42 119.5 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.1(11) . . ?
C8 C7 H7 121.0 . . ?
C38 C39 H39 121.1 . . ?
C40 C39 C38 117.8(12) . . ?
C40 C39 H39 121.1 . . ?
N8 C33 H33 118.8 . . ?
N8 C33 C34 122.3(12) . . ?
C34 C33 H33 118.8 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(10) . . ?
C16 C15 H15 119.3 . . ?
C42 C41 H41 121.4 . . ?
C40 C41 C42 117.3(11) . . ?
C40 C41 H41 121.4 . . ?
C15 C16 H16 118.5 . . ?
C15 C16 C17 123.0(9) . . ?
C17 C16 H16 118.5 . . ?
C21 C17 C16 117.3(9) . . ?
C18 C17 C21 115.4(10) . . ?
C18 C17 C16 127.2(10) . . ?
C39 C40 C41 122.7(11) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.5(12) . . ?
C2 C1 H1 119.7 . . ?
C3 C2 H2 120.1 . . ?
C1 C2 C3 119.8(14) . . ?
C1 C2 H2 120.1 . . ?
C37 C36 H36 120.5 . . ?
C37 C36 C35 119.0(12) . . ?
C35 C36 H36 120.5 . . ?
N7 C28 C27 111.8(7) . . ?
N7 C28 C29 120.0 . . ?
C29 C28 C27 128.2(7) . . ?
C28 N7 Ru1 120.4(5) . . ?
C28 N7 C32 120.0 . . ?
C32 N7 Ru1 119.2(5) . . ?
N7 C32 H32 120.0 . . ?
C31 C32 N7 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C36 C35 H35 120.3 . . ?
C34 C35 C36 119.4(13) . . ?
C34 C35 H35 120.3 . . ?
C9 C8 C7 119.3(12) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
N5 C20 H20 117.7 . . ?
N5 C20 C19 124.6(10) . . ?
C19 C20 H20 117.7 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(12) . . ?
C35 C34 H34 119.8 . . ?
C20 C19 H19 121.1 . . ?
C18 C19 C20 117.8(11) . . ?
C18 C19 H19 121.1 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(11) . . ?
C19 C18 H18 119.2 . . ?
N2 Pd1A N1 84.4(4) . . ?
N2 Pd1A C6 28.9(4) . . ?
N2 Pd1A Cl2A 172.6(4) . . ?
N2 Pd1A Cl1A 97.5(4) . . ?
N1 Pd1A C6 108.0(3) . . ?
Cl2A Pd1A N1 88.2(4) . . ?
Cl2A Pd1A C6 157.1(4) . . ?
Cl1A Pd1A N1 177.2(4) . . ?
Cl1A Pd1A C6 73.3(4) . . ?
Cl1A Pd1A Cl2A 89.9(4) . . ?
C27A N6A Ru1 116.7(9) . . ?
C27A N6A C23A 120.0 . . ?
C23A N6A Ru1 123.3(9) . . ?
N6A C27A C26A 120.0 . . ?
N6A C27A C28A 115.5(11) . . ?
C26A C27A C28A 124.5(11) . . ?
C27A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
N6A C23A H23A 120.0 . . ?
C24A C23A N6A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
N7A C28A C27A 114.1(10) . . ?
N7A C28A C29A 120.0 . . ?
C29A C28A C27A 125.3(10) . . ?
C28A N7A Ru1 110.7(7) . . ?
C28A N7A C32A 120.0 . . ?
C32A N7A Ru1 129.3(7) . . ?
N7A C32A H32A 120.0 . . ?
N7A C32A C31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?

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 N8 C37 C38 -3.1(10) . . . . ?
Ru1 N8 C37 C36 176.0(8) . . . . ?
Ru1 N8 C33 C34 -176.7(8) . . . . ?
Ru1 N4 C22 C14 178.6(7) . . . . ?
Ru1 N4 C22 C21 -1.9(11) . . . . ?
Ru1 N4 C11 C12 -176.8(7) . . . . ?
Ru1 N9 C38 C37 -0.2(10) . . . . ?
Ru1 N9 C38 C39 178.8(7) . . . . ?
Ru1 N9 C42 C41 -178.0(7) . . . . ?
Ru1 N5 C21 C22 -2.1(13) . . . . ?
Ru1 N5 C21 C17 177.0(9) . . . . ?
Ru1 N5 C20 C19 -175.1(12) . . . . ?
Ru1 N6 C27 C26 179.5(8) . . . . ?
Ru1 N6 C27 C28 5.4(10) . . . . ?
Ru1 N6 C23 C24 -179.5(9) . . . . ?
Ru1 N7 C32 C31 -173.2(7) . . . . ?
Ru1 N6A C27A C26A -179.1(12) . . . . ?
Ru1 N6A C27A C28A 1.7(15) . . . . ?
Ru1 N6A C23A C24A 179.0(13) . . . . ?
Ru1 N7A C32A C31A -178.0(11) . . . . ?
Pd1 N2 C10 N3 2.0(11) . . . . ?
Pd1 N2 C10 C9 -177.6(8) . . . . ?
Pd1 N2 C6 C7 176.3(9) . . . . ?
Pd1 N1 C5 N3 -14.6(10) . . . . ?
Pd1 N1 C5 C4 167.0(6) . . . . ?
Pd1 N1 C1 C2 -169.4(9) . . . . ?
N8 C37 C36 C35 2.4(17) . . . . ?
N8 C33 C34 C35 -0.7(18) . . . . ?
N3 C5 C4 C3 -177.3(8) . . . . ?
N3 C13 C12 C11 178.9(8) . . . . ?
N3 C10 C9 C8 179.1(9) . . . . ?
N2 C10 C9 C8 -1.3(17) . . . . ?
N2 C6 C7 C8 4(2) . . . . ?
N4 C22 C21 N5 2.7(14) . . . . ?
N4 C22 C21 C17 -176.4(10) . . . . ?
N1 C5 C4 C3 1.0(13) . . . . ?
N1 C1 C2 C3 2.7(18) . . . . ?
N9 C38 C37 N8 2.1(12) . . . . ?
N9 C38 C37 C36 -176.9(9) . . . . ?
N9 C38 C39 C40 -0.6(14) . . . . ?
N9 C42 C41 C40 -0.6(16) . . . . ?
C5 N3 C13 C14 -94.6(10) . . . . ?
C5 N3 C13 C12 87.5(11) . . . . ?
C5 N3 C10 N2 49.1(12) . . . . ?
C5 N3 C10 C9 -131.2(11) . . . . ?
C5 N1 C1 C2 0.2(16) . . . . ?
C5 C4 C3 C2 1.7(15) . . . . ?
C14 C13 C12 C11 1.1(14) . . . . ?
C14 C22 C21 N5 -177.8(10) . . . . ?
C14 C22 C21 C17 3.1(16) . . . . ?
C14 C15 C16 C17 -1.7(18) . . . . ?
C13 N3 C5 N1 147.2(8) . . . . ?
C13 N3 C5 C4 -34.5(11) . . . . ?
C13 N3 C10 N2 -144.1(8) . . . . ?
C13 N3 C10 C9 35.5(14) . . . . ?
C13 C14 C22 N4 -0.3(14) . . . . ?
C13 C14 C22 C21 -179.8(9) . . . . ?
C13 C14 C15 C16 178.8(10) . . . . ?
C13 C12 C11 N4 -3.3(14) . . . . ?
N5 C21 C17 C16 178.1(11) . . . . ?
N5 C21 C17 C18 1.3(19) . . . . ?
N5 C20 C19 C18 -6(3) . . . . ?
C22 N4 C11 C12 3.5(13) . . . . ?
C22 C14 C13 N3 -177.4(8) . . . . ?
C22 C14 C13 C12 0.6(13) . . . . ?
C22 C14 C15 C16 1.8(16) . . . . ?
C22 C21 C17 C16 -2.8(17) . . . . ?
C22 C21 C17 C18 -179.5(11) . . . . ?
C11 N4 C22 C14 -1.7(14) . . . . ?
C11 N4 C22 C21 177.8(9) . . . . ?
N6 C27 C26 C25 0.0 . . . . ?
N6 C27 C28 N7 1.0(10) . . . . ?
N6 C27 C28 C29 179.9(7) . . . . ?
C27 N6 C23 C24 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C27 C28 N7 Ru1 -7.9(8) . . . . ?
C27 C28 N7 C32 178.9(9) . . . . ?
C27 C28 C29 C30 -178.7(11) . . . . ?
C26 C27 C28 N7 -173.0(7) . . . . ?
C26 C27 C28 C29 5.8(12) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C25 C24 C23 N6 0.0 . . . . ?
C23 N6 C27 C26 0.0 . . . . ?
C23 N6 C27 C28 -174.2(10) . . . . ?
C10 N3 C5 N1 -45.8(12) . . . . ?
C10 N3 C5 C4 132.5(9) . . . . ?
C10 N3 C13 C14 97.7(10) . . . . ?
C10 N3 C13 C12 -80.1(12) . . . . ?
C10 N2 C6 C7 -4.4(17) . . . . ?
C10 N2 C6 Pd1A -165.1(12) . . . . ?
C10 N2 Pd1A N1 -52.1(9) . . . . ?
C10 N2 Pd1A C6 162.9(14) . . . . ?
C10 N2 Pd1A Cl1A 130.0(9) . . . . ?
C10 C9 C8 C7 0.6(17) . . . . ?
C4 C3 C2 C1 -3.5(17) . . . . ?
C38 N9 C42 C41 -0.3(15) . . . . ?
C38 C37 C36 C35 -178.6(10) . . . . ?
C38 C39 C40 C41 -0.4(16) . . . . ?
C37 N8 C33 C34 2.3(14) . . . . ?
C37 C38 C39 C40 178.3(9) . . . . ?
C37 C36 C35 C34 -0.7(19) . . . . ?
C21 N5 C20 C19 7(2) . . . . ?
C21 C17 C18 C19 0(2) . . . . ?
C6 N2 C10 N3 -177.3(9) . . . . ?
C6 N2 C10 C9 3.0(15) . . . . ?
C6 N2 Pd1A N1 145.0(8) . . . . ?
C6 N2 Pd1A Cl1A -32.9(9) . . . . ?
C6 C7 C8 C9 -1.7(18) . . . . ?
C42 N9 C38 C37 -178.1(8) . . . . ?
C42 N9 C38 C39 0.9(14) . . . . ?
C42 C41 C40 C39 1.0(17) . . . . ?
C39 C38 C37 N8 -176.8(9) . . . . ?
C39 C38 C37 C36 4.1(16) . . . . ?
C33 N8 C37 C38 177.8(8) . . . . ?
C33 N8 C37 C36 -3.2(14) . . . . ?
C15 C14 C13 N3 5.6(14) . . . . ?
C15 C14 C13 C12 -176.5(9) . . . . ?
C15 C14 C22 N4 177.0(9) . . . . ?
C15 C14 C22 C21 -2.5(15) . . . . ?
C15 C16 C17 C21 2.2(19) . . . . ?
C15 C16 C17 C18 178.5(13) . . . . ?
C16 C17 C18 C19 -176.6(15) . . . . ?
C1 N1 C5 N3 176.4(9) . . . . ?
C1 N1 C5 C4 -2.0(13) . . . . ?
C36 C35 C34 C33 -0.1(19) . . . . ?
C28 C27 C26 C25 173.9(11) . . . . ?
C28 N7 C32 C31 0.0 . . . . ?
N7 C28 C29 C30 0.0 . . . . ?
N7 C32 C31 C30 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C29 C28 N7 Ru1 173.1(7) . . . . ?
C29 C28 N7 C32 0.0 . . . . ?
C20 N5 C21 C22 176.4(11) . . . . ?
C20 N5 C21 C17 -4.5(19) . . . . ?
C20 C19 C18 C17 2(3) . . . . ?
Pd1A N2 C10 N3 20.1(13) . . . . ?
Pd1A N2 C10 C9 -159.5(9) . . . . ?
Pd1A N2 C6 C7 160.7(11) . . . . ?
Pd1A N1 C5 N3 -6.5(9) . . . . ?
Pd1A N1 C5 C4 175.1(6) . . . . ?
Pd1A N1 C1 C2 -176.2(8) . . . . ?
Pd1A C6 C7 C8 36(3) . . . . ?
N6A C27A C26A C25A 0.0 . . . . ?
N6A C27A C28A N7A 6.0(15) . . . . ?
N6A C27A C28A C29A 177.3(10) . . . . ?
C27A N6A C23A C24A 0.0 . . . . ?
C27A C26A C25A C24A 0.0 . . . . ?
C27A C28A N7A Ru1 -9.9(11) . . . . ?
C27A C28A N7A C32A 171.7(13) . . . . ?
C27A C28A C29A C30A -170.7(14) . . . . ?
C26A C27A C28A N7A -173.1(10) . . . . ?
C26A C27A C28A C29A -1.9(17) . . . . ?
C26A C25A C24A C23A 0.0 . . . . ?
C25A C24A C23A N6A 0.0 . . . . ?
C23A N6A C27A C26A 0.0 . . . . ?
C23A N6A C27A C28A -179.2(15) . . . . ?
C28A C27A C26A C25A 179.1(16) . . . . ?
C28A N7A C32A C31A 0.0 . . . . ?
N7A C28A C29A C30A 0.0 . . . . ?
N7A C32A C31A C30A 0.0 . . . . ?
C32A C31A C30A C29A 0.0 . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C29A C28A N7A Ru1 178.4(9) . . . . ?
C29A C28A N7A C32A 0.0 . . . . ?

_smtbx_masks_special_details     ?
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 0.500 572.1 180.7 '2 CH2Cl2,2 C7H8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_q_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2327680'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2022-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H31 Cl2 N9 Pd Ru, 2(F6 P)'
_chemical_formula_sum            'C42 H31 Cl2 F12 N9 P2 Pd Ru'
_chemical_formula_weight         1230.07
_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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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                   12.8044(11)
_cell_length_b                   12.9789(12)
_cell_length_c                   17.6396(14)
_cell_angle_alpha                86.755(3)
_cell_angle_beta                 71.875(2)
_cell_angle_gamma                76.129(3)
_cell_volume                     2704.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5438
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0859 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.8640.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28555
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.721
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'phi and omega shutterless scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7223
_reflns_number_total             9481
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.012
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.133
_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     646
_refine_ls_number_reflns         9481
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.104
_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)+(0.0773P)²+13.5476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P2-F7 = P2_$1-F11_$1 = P2-F8 = P2-F11_$1 = P2-F11 = P2-F9 = P2-F10_$1 = P2_$1-
 F11 = P2_$1-F8_$1 = P2_$1-F9_$1 = P2_$1-F10 = P2_$1-F7_$1
 1.55 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F14) \\sim Ueq, Uanis(P3) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F13) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F12) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F13) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(F9) \\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F7) \\sim
Ueq, Uanis(F8) \\sim Ueq, Uanis(F10) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.01
4. Others
 Fixed Sof: P2(0.5) F7(0.5) F10(0.5) F8(0.5) F9(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C32(H32), C33(H33), C6(H6), C20(H20), C9(H9), C31(H31),
 C36(H36), C41(H41), C39(H39), C40(H40), C19(H19), C42(H42), C35(H35), C8(H8),
 C18(H18), C16(H16), C1(H1), C4(H4), C7(H7), C15(H15), C34(H34), C2(H2),
 C23(H23), C3(H3), C30(H30), C29(H29), C24(H24), C26(H26), C25(H25)
;
_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 0.61859(4) 0.65524(4) 0.27100(3) 0.02757(15) Uani 1 1 d . . . . .
Pd1 Pd 0.17700(4) 0.43443(5) 0.43038(3) 0.03783(17) Uani 1 1 d . . . . .
Cl1 Cl 0.20287(16) 0.30048(19) 0.51676(12) 0.0539(5) Uani 1 1 d . . . . .
Cl2 Cl 0.14978(19) 0.5579(2) 0.52511(14) 0.0643(6) Uani 1 1 d . . . . .
P1 P 0.0847(2) 1.0201(3) 0.11190(16) 0.0714(8) Uani 1 1 d . . . . .
N4 N 0.5585(4) 0.5262(4) 0.2588(3) 0.0258(11) Uani 1 1 d . . . . .
N8 N 0.5329(4) 0.6573(4) 0.3911(3) 0.0272(11) Uani 1 1 d . . . . .
P3 P 0.500000 0.500000 0.000000 0.144(3) Uani 1 2 d S U P A 1
N5 N 0.7579(4) 0.5338(4) 0.2692(3) 0.0293(12) Uani 1 1 d . . . . .
F3 F 0.2098(4) 1.0214(4) 0.1018(3) 0.0676(14) Uani 1 1 d . . . . .
N2 N 0.2014(4) 0.3273(4) 0.3435(3) 0.0328(13) Uani 1 1 d . . . . .
N3 N 0.3098(4) 0.4350(4) 0.2581(3) 0.0306(12) Uani 1 1 d . . . . .
N6 N 0.6955(5) 0.6738(5) 0.1522(4) 0.0406(15) Uani 1 1 d . . . . .
N1 N 0.1572(4) 0.5489(5) 0.3502(4) 0.0379(14) Uani 1 1 d . . . . .
N9 N 0.4687(4) 0.7582(4) 0.2749(3) 0.0318(12) Uani 1 1 d . . . . .
N7 N 0.6923(5) 0.7774(4) 0.2762(3) 0.0341(13) Uani 1 1 d . . . . .
C11 C 0.4544(5) 0.5237(5) 0.2591(4) 0.0259(13) Uani 1 1 d . . . . .
H11 H 0.400051 0.588907 0.262410 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4222(5) 0.4285(5) 0.2547(4) 0.0308(14) Uani 1 1 d . . . . .
F2 F 0.1159(6) 1.0184(6) 0.0186(3) 0.102(2) Uani 1 1 d . . . . .
F4 F 0.0606(5) 1.1511(5) 0.1157(4) 0.090(2) Uani 1 1 d . . . . .
F5 F 0.0569(5) 1.0184(6) 0.2050(3) 0.098(2) Uani 1 1 d . . . . .
C13 C 0.5008(5) 0.3327(5) 0.2474(4) 0.0331(15) Uani 1 1 d . . . . .
H13 H 0.480708 0.267677 0.243898 0.040 Uiso 1 1 calc R U . . .
C21 C 0.7434(5) 0.4364(5) 0.2573(4) 0.0286(14) Uani 1 1 d . . . . .
C22 C 0.6363(5) 0.4311(5) 0.2532(4) 0.0287(14) Uani 1 1 d . . . . .
C14 C 0.6108(5) 0.3340(5) 0.2454(4) 0.0333(15) Uani 1 1 d . . . . .
C10 C 0.2674(5) 0.3410(5) 0.2699(4) 0.0315(15) Uani 1 1 d . . . . .
F1 F -0.0476(6) 1.0408(6) 0.1246(4) 0.097(2) Uani 1 1 d . . . . .
C5 C 0.2272(5) 0.5324(5) 0.2744(4) 0.0339(15) Uani 1 1 d . . . . .
C32 C 0.6934(6) 0.8213(5) 0.3422(5) 0.0380(16) Uani 1 1 d . . . . .
H32 H 0.654683 0.796613 0.392327 0.046 Uiso 1 1 calc R U . . .
C33 C 0.5742(6) 0.6114(5) 0.4480(4) 0.0341(15) Uani 1 1 d . . . . .
H33 H 0.651142 0.573533 0.433129 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1539(6) 0.2434(6) 0.3563(5) 0.0452(19) Uani 1 1 d . . . . .
H6 H 0.105273 0.233874 0.407887 0.054 Uiso 1 1 calc R U . . .
C37 C 0.4227(6) 0.7120(5) 0.4114(4) 0.0331(15) Uani 1 1 d . . . . .
C17 C 0.8273(6) 0.3432(6) 0.2504(4) 0.0390(17) Uani 1 1 d . . . . .
C20 C 0.8568(6) 0.5410(6) 0.2756(4) 0.0414(17) Uani 1 1 d . . . . .
H20 H 0.867067 0.608320 0.286071 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2889(6) 0.2720(6) 0.2079(5) 0.0412(17) Uani 1 1 d . . . . .
H9 H 0.335127 0.283739 0.155969 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3855(5) 0.7664(6) 0.3463(4) 0.0344(15) Uani 1 1 d . . . . .
C31 C 0.7478(7) 0.9006(6) 0.3412(6) 0.049(2) Uani 1 1 d . . . . .
H31 H 0.747164 0.930611 0.389301 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3542(6) 0.7154(6) 0.4895(4) 0.0430(18) Uani 1 1 d . . . . .
H36 H 0.276540 0.750777 0.503202 0.052 Uiso 1 1 calc R U . . .
C41 C 0.3345(6) 0.8661(6) 0.2171(5) 0.0423(18) Uani 1 1 d . . . . .
H41 H 0.319054 0.900847 0.171586 0.051 Uiso 1 1 calc R U . . .
C39 C 0.2751(6) 0.8230(5) 0.3552(5) 0.0390(17) Uani 1 1 d . . . . .
H39 H 0.217889 0.827255 0.405207 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2510(6) 0.8731(5) 0.2886(5) 0.0450(19) Uani 1 1 d . . . . .
H40 H 0.176364 0.912106 0.292819 0.054 Uiso 1 1 calc R U . . .
C19 C 0.9462(6) 0.4511(7) 0.2671(5) 0.050(2) Uani 1 1 d . . . . .
H19 H 1.016496 0.458637 0.270705 0.060 Uiso 1 1 calc R U . . .
C42 C 0.4417(6) 0.8078(6) 0.2124(4) 0.0404(17) Uani 1 1 d . . . . .
H42 H 0.499211 0.802466 0.162499 0.049 Uiso 1 1 calc R U . . .
C35 C 0.3996(7) 0.6671(7) 0.5475(5) 0.050(2) Uani 1 1 d . . . . .
H35 H 0.353281 0.669351 0.601446 0.060 Uiso 1 1 calc R U . . .
C27 C 0.7464(6) 0.7568(7) 0.1357(5) 0.051(2) Uani 1 1 d . . . . .
C8 C 0.2417(7) 0.1850(6) 0.2227(6) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.256714 0.134915 0.181200 0.061 Uiso 1 1 calc R U . . .
C18 C 0.9338(6) 0.3541(6) 0.2539(5) 0.0425(18) Uani 1 1 d . . . . .
H18 H 0.995233 0.293852 0.246971 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8023(6) 0.2459(6) 0.2396(5) 0.0468(19) Uani 1 1 d . . . . .
H16 H 0.859797 0.182368 0.233056 0.056 Uiso 1 1 calc R U . . .
C1 C 0.0745(6) 0.6387(6) 0.3678(6) 0.051(2) Uani 1 1 d . . . . .
H1 H 0.025369 0.651659 0.420905 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2167(6) 0.6034(6) 0.2153(5) 0.0440(18) Uani 1 1 d . . . . .
H4 H 0.267243 0.590425 0.162558 0.053 Uiso 1 1 calc R U . . .
C7 C 0.1740(7) 0.1714(6) 0.2965(6) 0.052(2) Uani 1 1 d . . . . .
H7 H 0.140508 0.112172 0.306992 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6992(6) 0.2409(6) 0.2383(5) 0.0458(19) Uani 1 1 d . . . . .
H15 H 0.684919 0.173650 0.232573 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5121(7) 0.6155(6) 0.5273(4) 0.0442(18) Uani 1 1 d . . . . .
H34 H 0.545462 0.583881 0.566670 0.053 Uiso 1 1 calc R U . . .
C28 C 0.7468(6) 0.8118(7) 0.2043(5) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.0605(7) 0.7109(6) 0.3107(7) 0.059(3) Uani 1 1 d . . . . .
H2 H 0.001183 0.773201 0.324351 0.071 Uiso 1 1 calc R U . . .
F14 F 0.4695(8) 0.5916(9) 0.0617(5) 0.145(3) Uani 1 1 d . U . A 1
C23 C 0.6981(7) 0.6136(7) 0.0917(4) 0.049(2) Uani 1 1 d . . . . .
H23 H 0.664128 0.554712 0.104179 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1302(7) 0.6949(6) 0.2344(6) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.119986 0.745554 0.194695 0.067 Uiso 1 1 calc R U . . .
F6 F 0.1043(13) 0.8999(7) 0.1096(4) 0.217(7) Uani 1 1 d . . . . .
C30 C 0.8033(8) 0.9347(7) 0.2682(7) 0.065(3) Uani 1 1 d . . . . .
H30 H 0.842900 0.988738 0.265454 0.078 Uiso 1 1 calc R U . . .
F12 F 0.5867(9) 0.5574(9) -0.0584(5) 0.161(4) Uani 1 1 d . U . A 1
C29 C 0.8024(8) 0.8929(8) 0.2005(6) 0.065(3) Uani 1 1 d . . . . .
H29 H 0.839556 0.918547 0.150229 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7478(9) 0.6331(10) 0.0121(5) 0.073(3) Uani 1 1 d . . . . .
H24 H 0.748375 0.588595 -0.029075 0.087 Uiso 1 1 calc R U . . .
C26 C 0.7956(9) 0.7821(10) 0.0561(6) 0.084(4) Uani 1 1 d . . . . .
H26 H 0.828357 0.841750 0.044003 0.101 Uiso 1 1 calc R U . . .
C25 C 0.7957(10) 0.7181(12) -0.0053(6) 0.093(4) Uani 1 1 d . . . . .
H25 H 0.829368 0.734004 -0.059371 0.112 Uiso 1 1 calc R U . . .
F13 F 0.5929(13) 0.4412(11) 0.0410(8) 0.209(5) Uani 1 1 d . U . A 1
P2 P 0.9656(4) 1.0029(3) 0.4772(3) 0.0584(12) Uani 0.5 1 d D U P . .
F11 F 1.0800(7) 1.0050(7) 0.4385(4) 0.133(3) Uani 1 1 d D U . . .
F7 F 0.9265(9) 1.1250(7) 0.4725(6) 0.062(3) Uani 0.5 1 d D U P B -1
F10 F 0.9902(11) 1.1200(8) 0.5182(8) 0.089(4) Uani 0.5 1 d D U P B -1
F8 F 0.8428(9) 0.9896(10) 0.5065(8) 0.087(3) Uani 0.5 1 d D U P B .
F9 F 0.9812(13) 0.9801(12) 0.3912(7) 0.115(5) Uani 0.5 1 d D U P B .


_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 2.050(5) . ?
Ru1 N8 2.060(5) . ?
Ru1 N5 2.071(5) . ?
Ru1 N6 2.047(6) . ?
Ru1 N9 2.043(5) . ?
Ru1 N7 2.049(6) . ?
Pd1 Cl1 2.279(2) . ?
Pd1 Cl2 2.270(2) . ?
Pd1 N2 2.028(6) . ?
Pd1 N1 2.019(6) . ?
P1 F3 1.561(6) . ?
P1 F2 1.568(6) . ?
P1 F4 1.655(7) . ?
P1 F5 1.569(6) . ?
P1 F1 1.595(7) . ?
P1 F6 1.520(8) . ?
N4 C11 1.340(8) . ?
N4 C22 1.375(8) . ?
N8 C33 1.323(8) . ?
N8 C37 1.363(8) . ?
P3 F14 1.553(9) . ?
P3 F14 1.553(9) 2_665 ?
P3 F12 1.564(9) 2_665 ?
P3 F12 1.564(9) . ?
P3 F13 1.599(15) 2_665 ?
P3 F13 1.599(15) . ?
N5 C21 1.358(9) . ?
N5 C20 1.331(9) . ?
N2 C10 1.341(9) . ?
N2 C6 1.346(9) . ?
N3 C12 1.403(8) . ?
N3 C10 1.430(8) . ?
N3 C5 1.418(8) . ?
N6 C27 1.362(11) . ?
N6 C23 1.346(10) . ?
N1 C5 1.353(9) . ?
N1 C1 1.349(9) . ?
N9 C38 1.364(9) . ?
N9 C42 1.340(9) . ?
N7 C32 1.331(9) . ?
N7 C28 1.352(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.406(9) . ?
C12 C13 1.383(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(9) . ?
C21 C22 1.414(9) . ?
C21 C17 1.394(9) . ?
C22 C14 1.399(9) . ?
C14 C15 1.425(9) . ?
C10 C9 1.371(10) . ?
C5 C4 1.369(10) . ?
C32 H32 0.9500 . ?
C32 C31 1.370(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(12) . ?
C37 C38 1.459(10) . ?
C37 C36 1.381(10) . ?
C17 C18 1.424(10) . ?
C17 C16 1.412(11) . ?
C20 H20 0.9500 . ?
C20 C19 1.403(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(11) . ?
C38 C39 1.393(9) . ?
C31 H31 0.9500 . ?
C31 C30 1.369(13) . ?
C36 H36 0.9500 . ?
C36 C35 1.378(11) . ?
C41 H41 0.9500 . ?
C41 C40 1.367(11) . ?
C41 C42 1.379(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(11) . ?
C40 H40 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.347(12) . ?
C42 H42 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.376(11) . ?
C27 C28 1.440(12) . ?
C27 C26 1.405(12) . ?
C8 H8 0.9500 . ?
C8 C7 1.350(13) . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.345(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.360(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.391(11) . ?
C7 H7 0.9500 . ?
C15 H15 0.9500 . ?
C34 H34 0.9500 . ?
C28 C29 1.394(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.359(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(12) . ?
C3 H3 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.345(14) . ?
C29 H29 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.362(17) . ?
C26 H26 0.9500 . ?
C26 C25 1.401(17) . ?
C25 H25 0.9500 . ?
P2 P2 1.352(11) 2_776 ?
P2 F11 1.417(8) . ?
P2 F11 1.426(8) 2_776 ?
P2 F7 1.548(9) . ?
P2 F7 2.223(11) 2_776 ?
P2 F10 1.850(13) . ?
P2 F10 1.566(10) 2_776 ?
P2 F8 1.545(10) . ?
P2 F9 1.505(11) . ?
F11 F8 1.601(15) 2_776 ?
F7 F10 1.301(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru1 N8 88.0(2) . . ?
N4 Ru1 N5 79.7(2) . . ?
N8 Ru1 N5 98.7(2) . . ?
N6 Ru1 N4 97.1(2) . . ?
N6 Ru1 N8 172.7(2) . . ?
N6 Ru1 N5 87.5(2) . . ?
N6 Ru1 N7 79.4(2) . . ?
N9 Ru1 N4 92.2(2) . . ?
N9 Ru1 N8 79.1(2) . . ?
N9 Ru1 N5 171.7(2) . . ?
N9 Ru1 N6 95.4(2) . . ?
N9 Ru1 N7 91.8(2) . . ?
N7 Ru1 N4 174.8(2) . . ?
N7 Ru1 N8 95.9(2) . . ?
N7 Ru1 N5 96.3(2) . . ?
Cl2 Pd1 Cl1 91.13(9) . . ?
N2 Pd1 Cl1 90.41(17) . . ?
N2 Pd1 Cl2 178.45(17) . . ?
N1 Pd1 Cl1 177.71(18) . . ?
N1 Pd1 Cl2 91.04(19) . . ?
N1 Pd1 N2 87.4(2) . . ?
F3 P1 F2 88.1(3) . . ?
F3 P1 F4 85.3(3) . . ?
F3 P1 F5 90.7(3) . . ?
F3 P1 F1 169.9(4) . . ?
F2 P1 F4 92.2(4) . . ?
F2 P1 F5 178.0(5) . . ?
F2 P1 F1 93.4(4) . . ?
F5 P1 F4 89.3(4) . . ?
F5 P1 F1 88.1(4) . . ?
F1 P1 F4 84.6(4) . . ?
F6 P1 F3 95.6(7) . . ?
F6 P1 F2 88.5(4) . . ?
F6 P1 F4 178.8(6) . . ?
F6 P1 F5 90.0(4) . . ?
F6 P1 F1 94.4(7) . . ?
C11 N4 Ru1 128.5(4) . . ?
C11 N4 C22 117.8(5) . . ?
C22 N4 Ru1 113.7(4) . . ?
C33 N8 Ru1 126.6(4) . . ?
C33 N8 C37 118.9(6) . . ?
C37 N8 Ru1 114.5(4) . . ?
F14 P3 F14 180.0 2_665 . ?
F14 P3 F12 88.7(5) . . ?
F14 P3 F12 91.3(5) . 2_665 ?
F14 P3 F12 91.3(5) 2_665 . ?
F14 P3 F12 88.7(5) 2_665 2_665 ?
F14 P3 F13 86.7(6) 2_665 2_665 ?
F14 P3 F13 93.3(6) 2_665 . ?
F14 P3 F13 93.3(6) . 2_665 ?
F14 P3 F13 86.7(6) . . ?
F12 P3 F12 180.0 . 2_665 ?
F12 P3 F13 89.1(6) . 2_665 ?
F12 P3 F13 90.9(6) 2_665 2_665 ?
F12 P3 F13 90.9(6) . . ?
F12 P3 F13 89.1(6) 2_665 . ?
F13 P3 F13 180.0 2_665 . ?
C21 N5 Ru1 113.1(4) . . ?
C20 N5 Ru1 128.3(5) . . ?
C20 N5 C21 118.6(6) . . ?
C10 N2 Pd1 118.5(4) . . ?
C10 N2 C6 118.4(6) . . ?
C6 N2 Pd1 123.1(5) . . ?
C12 N3 C10 119.7(5) . . ?
C12 N3 C5 121.7(5) . . ?
C5 N3 C10 115.9(5) . . ?
C27 N6 Ru1 114.6(5) . . ?
C23 N6 Ru1 126.2(5) . . ?
C23 N6 C27 119.2(7) . . ?
C5 N1 Pd1 118.3(4) . . ?
C1 N1 Pd1 123.1(6) . . ?
C1 N1 C5 118.6(7) . . ?
C38 N9 Ru1 115.5(4) . . ?
C42 N9 Ru1 126.0(5) . . ?
C42 N9 C38 118.0(6) . . ?
C32 N7 Ru1 126.1(5) . . ?
C32 N7 C28 119.3(6) . . ?
C28 N7 Ru1 114.5(5) . . ?
N4 C11 H11 118.6 . . ?
N4 C11 C12 122.8(5) . . ?
C12 C11 H11 118.6 . . ?
N3 C12 C11 118.0(5) . . ?
C13 C12 N3 122.4(6) . . ?
C13 C12 C11 119.6(6) . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.4(6) . . ?
C14 C13 H13 120.8 . . ?
N5 C21 C22 117.1(5) . . ?
N5 C21 C17 123.4(6) . . ?
C17 C21 C22 119.4(6) . . ?
N4 C22 C21 116.2(6) . . ?
N4 C22 C14 122.2(6) . . ?
C14 C22 C21 121.6(6) . . ?
C13 C14 C15 123.7(7) . . ?
C22 C14 C13 119.2(6) . . ?
C22 C14 C15 117.0(6) . . ?
N2 C10 N3 116.3(6) . . ?
N2 C10 C9 122.2(6) . . ?
C9 C10 N3 121.4(6) . . ?
N1 C5 N3 116.5(6) . . ?
N1 C5 C4 122.3(6) . . ?
C4 C5 N3 121.1(7) . . ?
N7 C32 H32 118.5 . . ?
N7 C32 C31 123.1(7) . . ?
C31 C32 H32 118.5 . . ?
N8 C33 H33 118.2 . . ?
N8 C33 C34 123.7(6) . . ?
C34 C33 H33 118.2 . . ?
N2 C6 H6 119.3 . . ?
N2 C6 C7 121.5(8) . . ?
C7 C6 H6 119.3 . . ?
N8 C37 C38 115.7(6) . . ?
N8 C37 C36 120.4(6) . . ?
C36 C37 C38 124.0(6) . . ?
C21 C17 C18 116.6(7) . . ?
C21 C17 C16 118.7(6) . . ?
C16 C17 C18 124.7(6) . . ?
N5 C20 H20 119.4 . . ?
N5 C20 C19 121.2(7) . . ?
C19 C20 H20 119.4 . . ?
C10 C9 H9 120.8 . . ?
C10 C9 C8 118.4(8) . . ?
C8 C9 H9 120.8 . . ?
N9 C38 C37 114.4(6) . . ?
N9 C38 C39 121.9(7) . . ?
C39 C38 C37 123.7(6) . . ?
C32 C31 H31 121.3 . . ?
C30 C31 C32 117.4(9) . . ?
C30 C31 H31 121.3 . . ?
C37 C36 H36 120.3 . . ?
C35 C36 C37 119.4(7) . . ?
C35 C36 H36 120.3 . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 118.7(7) . . ?
C42 C41 H41 120.7 . . ?
C38 C39 H39 120.9 . . ?
C38 C39 C40 118.1(7) . . ?
C40 C39 H39 120.9 . . ?
C41 C40 C39 120.1(7) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 120.9(7) . . ?
C18 C19 H19 119.5 . . ?
N9 C42 C41 123.3(7) . . ?
N9 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.1(7) . . ?
C34 C35 H35 120.0 . . ?
N6 C27 C28 115.3(7) . . ?
N6 C27 C26 119.9(9) . . ?
C26 C27 C28 124.8(9) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.7(8) . . ?
C7 C8 H8 120.2 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(7) . . ?
C19 C18 H18 120.4 . . ?
C17 C16 H16 119.1 . . ?
C15 C16 C17 121.7(7) . . ?
C15 C16 H16 119.1 . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 121.1(8) . . ?
C2 C1 H1 119.5 . . ?
C5 C4 H4 120.9 . . ?
C5 C4 C3 118.2(8) . . ?
C3 C4 H4 120.9 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(7) . . ?
C8 C7 H7 120.1 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(7) . . ?
C16 C15 H15 119.2 . . ?
C33 C34 C35 117.5(7) . . ?
C33 C34 H34 121.3 . . ?
C35 C34 H34 121.3 . . ?
N7 C28 C27 116.0(7) . . ?
N7 C28 C29 119.6(8) . . ?
C29 C28 C27 124.4(8) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(7) . . ?
C3 C2 H2 119.6 . . ?
N6 C23 H23 118.3 . . ?
N6 C23 C24 123.4(9) . . ?
C24 C23 H23 118.3 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(8) . . ?
C2 C3 H3 120.5 . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 121.0(8) . . ?
C29 C30 H30 119.5 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.7(8) . . ?
C30 C29 H29 120.1 . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 117.9(10) . . ?
C25 C24 H24 121.0 . . ?
C27 C26 H26 120.5 . . ?
C25 C26 C27 119.1(11) . . ?
C25 C26 H26 120.5 . . ?
C24 C25 C26 120.4(9) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
P2 P2 F11 61.3(5) 2_776 2_776 ?
P2 P2 F11 62.0(5) 2_776 . ?
P2 P2 F7 43.3(4) 2_776 2_776 ?
P2 P2 F7 99.9(6) 2_776 . ?
P2 P2 F10 56.0(5) 2_776 . ?
P2 P2 F10 78.3(7) 2_776 2_776 ?
P2 P2 F8 126.0(7) 2_776 . ?
P2 P2 F9 135.9(8) 2_776 . ?
F11 P2 F11 123.2(5) . 2_776 ?
F11 P2 F7 72.0(5) . 2_776 ?
F11 P2 F7 67.5(4) 2_776 2_776 ?
F11 P2 F7 97.4(5) 2_776 . ?
F11 P2 F7 91.9(5) . . ?
F11 P2 F10 86.1(6) . 2_776 ?
F11 P2 F10 75.7(6) 2_776 . ?
F11 P2 F10 82.9(6) 2_776 2_776 ?
F11 P2 F10 73.4(6) . . ?
F11 P2 F8 170.0(7) . . ?
F11 P2 F8 65.1(6) 2_776 . ?
F11 P2 F9 76.6(7) . . ?
F11 P2 F9 155.6(8) 2_776 . ?
F7 P2 F7 143.2(4) . 2_776 ?
F7 P2 F10 43.9(5) . . ?
F7 P2 F10 177.8(7) . 2_776 ?
F10 P2 F7 35.0(6) 2_776 2_776 ?
F10 P2 F7 99.3(5) . 2_776 ?
F10 P2 F10 134.3(5) 2_776 . ?
F8 P2 F7 109.2(6) . 2_776 ?
F8 P2 F7 92.4(7) . . ?
F8 P2 F10 89.8(7) . 2_776 ?
F8 P2 F10 115.6(6) . . ?
F9 P2 F7 95.8(8) . . ?
F9 P2 F7 111.5(7) . 2_776 ?
F9 P2 F10 84.7(8) . 2_776 ?
F9 P2 F10 127.1(8) . . ?
F9 P2 F8 94.0(8) . . ?
P2 F11 P2 56.8(5) . 2_776 ?
P2 F11 F8 117.5(7) . 2_776 ?
P2 F11 F8 61.0(5) 2_776 2_776 ?
F10 F7 P2 80.5(7) . . ?
F7 F10 P2 55.6(6) . . ?
P2 F8 F11 53.9(5) . 2_776 ?

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 N4 C11 C12 -176.2(4) . . . . ?
Ru1 N4 C22 C21 0.5(7) . . . . ?
Ru1 N4 C22 C14 179.3(5) . . . . ?
Ru1 N8 C33 C34 -179.7(6) . . . . ?
Ru1 N8 C37 C38 -4.2(7) . . . . ?
Ru1 N8 C37 C36 177.0(5) . . . . ?
Ru1 N5 C21 C22 -4.0(7) . . . . ?
Ru1 N5 C21 C17 177.2(5) . . . . ?
Ru1 N5 C20 C19 -175.1(5) . . . . ?
Ru1 N6 C27 C28 5.3(9) . . . . ?
Ru1 N6 C27 C26 -175.8(7) . . . . ?
Ru1 N6 C23 C24 177.2(7) . . . . ?
Ru1 N9 C38 C37 8.6(8) . . . . ?
Ru1 N9 C38 C39 -171.8(5) . . . . ?
Ru1 N9 C42 C41 171.7(6) . . . . ?
Ru1 N7 C32 C31 177.6(5) . . . . ?
Ru1 N7 C28 C27 -1.0(8) . . . . ?
Ru1 N7 C28 C29 -178.5(6) . . . . ?
Pd1 N2 C10 N3 -3.6(7) . . . . ?
Pd1 N2 C10 C9 179.6(5) . . . . ?
Pd1 N2 C6 C7 -178.7(5) . . . . ?
Pd1 N1 C5 N3 -0.4(8) . . . . ?
Pd1 N1 C5 C4 177.0(5) . . . . ?
Pd1 N1 C1 C2 -176.3(6) . . . . ?
N4 C11 C12 N3 177.9(6) . . . . ?
N4 C11 C12 C13 -1.9(10) . . . . ?
N4 C22 C14 C13 -3.4(10) . . . . ?
N4 C22 C14 C15 178.6(6) . . . . ?
N8 C33 C34 C35 2.5(12) . . . . ?
N8 C37 C38 N9 -2.8(9) . . . . ?
N8 C37 C38 C39 177.6(6) . . . . ?
N8 C37 C36 C35 3.0(11) . . . . ?
N5 C21 C22 N4 2.4(9) . . . . ?
N5 C21 C22 C14 -176.5(6) . . . . ?
N5 C21 C17 C18 -2.0(10) . . . . ?
N5 C21 C17 C16 178.8(7) . . . . ?
N5 C20 C19 C18 -1.4(12) . . . . ?
N2 C10 C9 C8 -0.8(10) . . . . ?
N2 C6 C7 C8 -0.9(11) . . . . ?
N3 C12 C13 C14 -179.3(6) . . . . ?
N3 C10 C9 C8 -177.5(6) . . . . ?
N3 C5 C4 C3 176.7(6) . . . . ?
N6 C27 C28 N7 -2.9(10) . . . . ?
N6 C27 C28 C29 174.5(8) . . . . ?
N6 C27 C26 C25 -2.8(15) . . . . ?
N6 C23 C24 C25 -0.4(15) . . . . ?
N1 C5 C4 C3 -0.5(11) . . . . ?
N1 C1 C2 C3 -0.7(13) . . . . ?
N9 C38 C39 C40 -0.7(11) . . . . ?
N7 C32 C31 C30 -0.1(11) . . . . ?
N7 C28 C29 C30 1.3(14) . . . . ?
C11 N4 C22 C21 -176.8(6) . . . . ?
C11 N4 C22 C14 2.1(9) . . . . ?
C11 C12 C13 C14 0.5(10) . . . . ?
C12 N3 C10 N2 102.6(7) . . . . ?
C12 N3 C10 C9 -80.6(8) . . . . ?
C12 N3 C5 N1 -99.7(7) . . . . ?
C12 N3 C5 C4 82.9(9) . . . . ?
C12 C13 C14 C22 2.0(10) . . . . ?
C12 C13 C14 C15 179.8(7) . . . . ?
C13 C14 C15 C16 -177.5(8) . . . . ?
C21 N5 C20 C19 2.5(10) . . . . ?
C21 C22 C14 C13 175.4(6) . . . . ?
C21 C22 C14 C15 -2.5(10) . . . . ?
C21 C17 C18 C19 3.0(11) . . . . ?
C21 C17 C16 C15 -2.1(12) . . . . ?
C22 N4 C11 C12 0.6(9) . . . . ?
C22 C21 C17 C18 179.2(6) . . . . ?
C22 C21 C17 C16 -0.1(10) . . . . ?
C22 C14 C15 C16 0.4(11) . . . . ?
C10 N2 C6 C7 1.7(10) . . . . ?
C10 N3 C12 C11 -167.5(6) . . . . ?
C10 N3 C12 C13 12.3(9) . . . . ?
C10 N3 C5 N1 61.6(8) . . . . ?
C10 N3 C5 C4 -115.8(7) . . . . ?
C10 C9 C8 C7 1.6(11) . . . . ?
C5 N3 C12 C11 -7.0(9) . . . . ?
C5 N3 C12 C13 172.8(6) . . . . ?
C5 N3 C10 N2 -59.1(8) . . . . ?
C5 N3 C10 C9 117.7(7) . . . . ?
C5 N1 C1 C2 0.8(11) . . . . ?
C5 C4 C3 C2 0.6(11) . . . . ?
C32 N7 C28 C27 177.0(6) . . . . ?
C32 N7 C28 C29 -0.5(11) . . . . ?
C32 C31 C30 C29 1.0(13) . . . . ?
C33 N8 C37 C38 175.9(6) . . . . ?
C33 N8 C37 C36 -2.8(10) . . . . ?
C6 N2 C10 N3 176.0(5) . . . . ?
C6 N2 C10 C9 -0.8(9) . . . . ?
C37 N8 C33 C34 0.1(10) . . . . ?
C37 C38 C39 C40 178.8(7) . . . . ?
C37 C36 C35 C34 -0.4(13) . . . . ?
C17 C21 C22 N4 -178.7(6) . . . . ?
C17 C21 C22 C14 2.4(10) . . . . ?
C17 C16 C15 C14 2.0(13) . . . . ?
C20 N5 C21 C22 178.1(6) . . . . ?
C20 N5 C21 C17 -0.7(10) . . . . ?
C20 C19 C18 C17 -1.4(12) . . . . ?
C9 C8 C7 C6 -0.8(11) . . . . ?
C38 N9 C42 C41 0.0(11) . . . . ?
C38 C37 C36 C35 -175.7(7) . . . . ?
C38 C39 C40 C41 -0.1(11) . . . . ?
C31 C30 C29 C28 -1.6(15) . . . . ?
C36 C37 C38 N9 175.9(7) . . . . ?
C36 C37 C38 C39 -3.6(11) . . . . ?
C36 C35 C34 C33 -2.3(12) . . . . ?
C40 C41 C42 N9 -0.8(12) . . . . ?
C42 N9 C38 C37 -178.8(6) . . . . ?
C42 N9 C38 C39 0.8(10) . . . . ?
C42 C41 C40 C39 0.9(11) . . . . ?
C27 N6 C23 C24 -1.8(12) . . . . ?
C27 C28 C29 C30 -175.9(9) . . . . ?
C27 C26 C25 C24 0.6(18) . . . . ?
C18 C17 C16 C15 178.7(8) . . . . ?
C16 C17 C18 C19 -177.8(8) . . . . ?
C1 N1 C5 N3 -177.6(6) . . . . ?
C1 N1 C5 C4 -0.2(10) . . . . ?
C1 C2 C3 C4 -0.1(13) . . . . ?
C28 N7 C32 C31 -0.1(10) . . . . ?
C28 C27 C26 C25 176.0(9) . . . . ?
C23 N6 C27 C28 -175.5(7) . . . . ?
C23 N6 C27 C26 3.4(12) . . . . ?
C23 C24 C25 C26 0.9(17) . . . . ?
C26 C27 C28 N7 178.3(8) . . . . ?
C26 C27 C28 C29 -4.4(14) . . . . ?
P2 P2 F11 F8 -6.3(7) 2_776 . . 2_776 ?
P2 P2 F7 F10 -1.6(8) 2_776 . . . ?
P2 P2 F10 F7 178.1(10) 2_776 . . . ?
P2 P2 F8 F11 6.9(8) 2_776 . . 2_776 ?
F11 P2 F11 P2 0.000(2) 2_776 . . 2_776 ?
F11 P2 F11 F8 -6.3(7) 2_776 . . 2_776 ?
F11 P2 F7 F10 -63.5(8) . . . . ?
F11 P2 F7 F10 60.4(8) 2_776 . . . ?
F11 P2 F10 F7 -117.2(8) 2_776 . . . ?
F11 P2 F10 F7 111.1(8) . . . . ?
F11 P2 F8 F11 148(4) . . . 2_776 ?
F7 P2 F11 P2 100.2(6) . . . 2_776 ?
F7 P2 F11 P2 -46.1(4) 2_776 . . 2_776 ?
F7 P2 F11 F8 -52.4(8) 2_776 . . 2_776 ?
F7 P2 F11 F8 93.9(9) . . . 2_776 ?
F7 P2 F7 F10 -1.6(8) 2_776 . . . ?
F7 P2 F10 F7 179.0(5) 2_776 . . . ?
F7 P2 F8 F11 -97.1(6) . . . 2_776 ?
F7 P2 F8 F11 52.5(6) 2_776 . . 2_776 ?
F10 P2 F11 P2 59.8(5) . . . 2_776 ?
F10 P2 F11 P2 -78.9(7) 2_776 . . 2_776 ?
F10 P2 F11 F8 53.5(9) . . . 2_776 ?
F10 P2 F11 F8 -85.2(9) 2_776 . . 2_776 ?
F10 P2 F10 F7 178.1(10) 2_776 . . . ?
F10 P2 F8 F11 -58.4(8) . . . 2_776 ?
F10 P2 F8 F11 82.3(7) 2_776 . . 2_776 ?
F8 P2 F11 P2 -145(4) . . . 2_776 ?
F8 P2 F11 F8 -151(4) . . . 2_776 ?
F8 P2 F7 F10 125.6(9) . . . . ?
F8 P2 F10 F7 -64.4(10) . . . . ?
F9 P2 F11 P2 -164.3(8) . . . 2_776 ?
F9 P2 F11 F8 -170.6(10) . . . 2_776 ?
F9 P2 F7 F10 -140.2(9) . . . . ?
F9 P2 F10 F7 52.9(11) . . . . ?
F9 P2 F8 F11 166.9(8) . . . 2_776 ?

_smtbx_masks_special_details     ?
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 -0.302 -0.802 -0.335 669.6 249.1 '4 CH2Cl2,2 C6H5CH3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
