# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_berry747
_database_code_depnum_ccdc_archive 'CCDC 2010323'
loop_
_audit_author_name
_audit_author_address
'Sungho V. Park'
;University of Wisconsin, Madison
United States of America
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2018-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
spark387@wisc.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H25 N8 Ru, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C32 H31 F12 N8 O P2 Ru'
_chemical_formula_weight         934.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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                   15.546(4)
_cell_length_b                   15.7344(18)
_cell_length_c                   16.911(2)
_cell_angle_alpha                99.814(10)
_cell_angle_beta                 116.882(13)
_cell_angle_gamma                96.323(13)
_cell_volume                     3552.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.073
_cell_measurement_theta_min      2.217
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 62510 reflections, Rint = 0.1296
 (8276 with I > 3sig(I), Rint = 0.0660)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.017
_exptl_transmission_factor_max   0.745371
_exptl_transmission_factor_min   0.387534
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1386
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14615
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.485
_diffrn_reflns_theta_min         1.344
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9030
_reflns_number_total             14615
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         14615
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.045
_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)+(0.0215P)²+14.0683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1499
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7966(15)
 0.2034(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C59-C60 = C59A-C60 = C60-C61 = C60-C61A
 1.47902 with sigma of 0.01
 O1-C59 = O1-C59A = O1-C61 = O1-C61A
 2.33997 with sigma of 0.015
 C59-C61 = C59A-C61A
 2.52706 with sigma of 0.015
4. Uiso/Uaniso restraints and constraints
C63 \\sim C64: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C61A)=Sof(H61D)=Sof(H61E)=
 Sof(H61F)=1-FVAR(1)
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C38(H38),
 C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C50(H50),
  C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58)
6.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C36(H36A,H36B,H36C), C48(H48A,H48B,
 H48C), C59(H59A,H59B,H59C), C59A(H59D,H59E,H59F), C61(H61A,H61B,H61C),
 C61A(H61D,H61E,H61F), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C)
;
_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 0.41761(5) 0.22477(4) 0.32834(5) 0.01732(17) Uani 1 1 d . . . . .
N1 N 0.3535(5) 0.1934(4) 0.1862(5) 0.0158(15) Uani 1 1 d . . . . .
N2 N 0.4204(5) 0.0907(4) 0.3236(4) 0.0131(14) Uani 1 1 d . . . . .
N3 N 0.5533(5) 0.2242(4) 0.3340(5) 0.0150(14) Uani 1 1 d . . . . .
N4 N 0.4108(5) 0.3552(4) 0.3233(5) 0.0201(16) Uani 1 1 d . U . . .
N5 N 0.2761(5) 0.2177(4) 0.3117(5) 0.0171(15) Uani 1 1 d . . . . .
N6 N 0.4676(5) 0.2600(4) 0.4582(5) 0.0208(16) Uani 1 1 d . . . . .
N7 N 0.5316(7) 0.2385(6) 0.5173(7) 0.047(2) Uani 1 1 d . . . . .
N8 N 0.5887(8) 0.2268(7) 0.5842(7) 0.067(3) Uani 1 1 d . . . . .
C1 C 0.3839(6) 0.1337(5) 0.1426(6) 0.0196(18) Uani 1 1 d . . . . .
C2 C 0.3373(6) 0.1092(5) 0.0483(6) 0.027(2) Uani 1 1 d . . . . .
H2 H 0.359948 0.068269 0.017987 0.032 Uiso 1 1 calc R . . . .
C3 C 0.2600(6) 0.1429(5) -0.0008(6) 0.025(2) Uani 1 1 d . . . . .
H3 H 0.226606 0.124278 -0.065752 0.030 Uiso 1 1 calc R . . . .
C4 C 0.2289(6) 0.2047(5) 0.0433(6) 0.0249(19) Uani 1 1 d . . . . .
H4 H 0.175184 0.229689 0.008875 0.030 Uiso 1 1 calc R . . . .
C5 C 0.2765(6) 0.2294(5) 0.1368(5) 0.0161(17) Uani 1 1 d . . . . .
C6 C 0.4678(6) 0.0930(5) 0.2020(6) 0.0200(18) Uani 1 1 d . . . . .
C7 C 0.4944(6) 0.0278(5) 0.1411(6) 0.024(2) Uani 1 1 d . . . . .
H7A H 0.434590 -0.015176 0.094452 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.542372 -0.003115 0.179098 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.522936 0.060606 0.111184 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.4361(6) 0.0428(5) 0.2581(5) 0.0149(17) Uani 1 1 d . . . . .
C9 C 0.4234(6) -0.0484(5) 0.2459(6) 0.022(2) Uani 1 1 d . . . . .
H9 H 0.428246 -0.083063 0.196932 0.027 Uiso 1 1 calc R . . . .
C10 C 0.4039(6) -0.0887(5) 0.3034(7) 0.027(2) Uani 1 1 d . . . . .
H10 H 0.396217 -0.150876 0.295086 0.032 Uiso 1 1 calc R . . . .
C11 C 0.3956(7) -0.0372(5) 0.3742(6) 0.026(2) Uani 1 1 d . . . . .
H11 H 0.384579 -0.062948 0.416596 0.031 Uiso 1 1 calc R . . . .
C12 C 0.4038(6) 0.0513(5) 0.3810(6) 0.0205(19) Uani 1 1 d . . . . .
H12 H 0.397492 0.086675 0.428769 0.025 Uiso 1 1 calc R . . . .
C13 C 0.5620(6) 0.1641(5) 0.2718(5) 0.0164(17) Uani 1 1 d . . . . .
C14 C 0.6524(6) 0.1631(5) 0.2750(6) 0.0204(19) Uani 1 1 d . . . . .
H14 H 0.656536 0.121971 0.229354 0.024 Uiso 1 1 calc R . . . .
C15 C 0.7363(6) 0.2210(5) 0.3438(6) 0.025(2) Uani 1 1 d . . . . .
H15 H 0.798290 0.220854 0.345722 0.030 Uiso 1 1 calc R . . . .
C16 C 0.7286(6) 0.2789(5) 0.4094(6) 0.024(2) Uani 1 1 d . . . . .
H16 H 0.785874 0.317445 0.459552 0.029 Uiso 1 1 calc R . . . .
C17 C 0.6364(6) 0.2805(5) 0.4015(6) 0.0196(18) Uani 1 1 d . . . . .
H17 H 0.631252 0.322988 0.445484 0.024 Uiso 1 1 calc R . . . .
C18 C 0.2441(6) 0.2964(5) 0.1896(6) 0.0219(19) Uani 1 1 d . . . . .
C19 C 0.1605(6) 0.3316(6) 0.1228(6) 0.028(2) Uani 1 1 d . . . . .
H19A H 0.183804 0.362555 0.088268 0.042 Uiso 1 1 calc GR . . . .
H19B H 0.138625 0.372506 0.156832 0.042 Uiso 1 1 calc GR . . . .
H19C H 0.105288 0.282255 0.080442 0.042 Uiso 1 1 calc GR . . . .
C20 C 0.3315(6) 0.3733(5) 0.2564(6) 0.0168(18) Uani 1 1 d . . . . .
C21 C 0.3294(7) 0.4606(6) 0.2501(6) 0.026(2) Uani 1 1 d . . . . .
H21 H 0.274536 0.473058 0.201234 0.031 Uiso 1 1 calc R . . . .
C22 C 0.4067(7) 0.5292(5) 0.3146(7) 0.028(2) Uani 1 1 d . . . . .
H22 H 0.406452 0.588411 0.309702 0.034 Uiso 1 1 calc R . . . .
C23 C 0.4822(7) 0.5095(5) 0.3846(7) 0.029(2) Uani 1 1 d . . . . .
H23 H 0.534357 0.555343 0.431733 0.035 Uiso 1 1 calc R . . . .
C24 C 0.4832(6) 0.4227(5) 0.3873(6) 0.022(2) Uani 1 1 d . . . . .
H24 H 0.537377 0.409872 0.436462 0.026 Uiso 1 1 calc R . . . .
C25 C 0.2081(6) 0.2483(5) 0.2460(6) 0.023(2) Uani 1 1 d . . . . .
C26 C 0.1127(6) 0.2373(5) 0.2304(6) 0.025(2) Uani 1 1 d . . . . .
H26 H 0.065601 0.257920 0.182562 0.030 Uiso 1 1 calc R . . . .
C27 C 0.0840(7) 0.1962(6) 0.2839(7) 0.032(2) Uani 1 1 d . . . . .
H27 H 0.017613 0.187328 0.272646 0.039 Uiso 1 1 calc R . . . .
C28 C 0.1547(7) 0.1690(6) 0.3536(7) 0.030(2) Uani 1 1 d . . . . .
H28 H 0.138443 0.142013 0.392609 0.036 Uiso 1 1 calc R . . . .
C29 C 0.2489(6) 0.1812(5) 0.3659(6) 0.023(2) Uani 1 1 d . . . . .
H29 H 0.297610 0.163104 0.415029 0.027 Uiso 1 1 calc R . . . .
Ru2 Ru 0.09394(5) 0.30934(4) 0.67209(5) 0.01690(17) Uani 1 1 d . . . . .
N9 N 0.1818(5) 0.3434(4) 0.8127(4) 0.0158(15) Uani 1 1 d . . . . .
N10 N 0.2216(5) 0.3061(4) 0.6582(5) 0.0165(15) Uani 1 1 d . . . . .
N11 N 0.1012(5) 0.1785(4) 0.6736(5) 0.0164(15) Uani 1 1 d . . . . .
N12 N -0.0274(5) 0.3087(4) 0.6929(5) 0.0182(15) Uani 1 1 d . . . . .
N13 N 0.0930(5) 0.4439(4) 0.6810(5) 0.0186(16) Uani 1 1 d . . . . .
N14 N 0.0061(5) 0.2865(4) 0.5409(5) 0.0215(16) Uani 1 1 d . . . . .
N15 N 0.0087(6) 0.2343(6) 0.4824(6) 0.036(2) Uani 1 1 d . . . . .
N16 N 0.0039(7) 0.1871(6) 0.4211(7) 0.050(3) Uani 1 1 d . . . . .
C30 C 0.2626(5) 0.3069(5) 0.8523(6) 0.0149(17) Uani 1 1 d . . . . .
C31 C 0.3269(6) 0.3343(5) 0.9440(6) 0.0226(19) Uani 1 1 d . . . . .
H31 H 0.383237 0.309446 0.970681 0.027 Uiso 1 1 calc R . . . .
C32 C 0.3084(7) 0.3994(5) 0.9977(6) 0.028(2) Uani 1 1 d . . . . .
H32 H 0.352516 0.419591 1.061491 0.034 Uiso 1 1 calc R . . . .
C33 C 0.2275(6) 0.4337(5) 0.9588(6) 0.0224(19) Uani 1 1 d . . . . .
H33 H 0.214361 0.477653 0.995419 0.027 Uiso 1 1 calc R . . . .
C34 C 0.1635(6) 0.4045(5) 0.8653(6) 0.0208(19) Uani 1 1 d . . . . .
C35 C 0.2786(6) 0.2351(5) 0.7882(5) 0.0155(17) Uani 1 1 d . . . . .
C36 C 0.3677(6) 0.1973(5) 0.8447(6) 0.0219(19) Uani 1 1 d . . . . .
H36A H 0.427949 0.243538 0.873498 0.033 Uiso 1 1 calc GR . . . .
H36B H 0.373468 0.148211 0.804353 0.033 Uiso 1 1 calc GR . . . .
H36C H 0.358462 0.176056 0.892076 0.033 Uiso 1 1 calc GR . . . .
C37 C 0.2940(6) 0.2710(5) 0.7165(5) 0.0170(17) Uani 1 1 d . . . . .
C38 C 0.3768(6) 0.2656(5) 0.7062(5) 0.0196(19) Uani 1 1 d . . . . .
H38 H 0.429203 0.244325 0.748611 0.023 Uiso 1 1 calc R . . . .
C39 C 0.3836(6) 0.2908(5) 0.6350(6) 0.0190(18) Uani 1 1 d . . . . .
H39 H 0.439627 0.285370 0.627061 0.023 Uiso 1 1 calc R . . . .
C40 C 0.3081(6) 0.3242(5) 0.5746(6) 0.0177(18) Uani 1 1 d . . . . .
H40 H 0.310945 0.341865 0.524684 0.021 Uiso 1 1 calc R . . . .
C41 C 0.2295(6) 0.3306(5) 0.5898(6) 0.0207(19) Uani 1 1 d . . . . .
H41 H 0.177680 0.353826 0.549246 0.025 Uiso 1 1 calc R . . . .
C42 C 0.1847(6) 0.1590(5) 0.7341(5) 0.0155(17) Uani 1 1 d . . . . .
C43 C 0.1883(6) 0.0737(5) 0.7440(6) 0.0203(19) Uani 1 1 d . . . . .
H43 H 0.246347 0.061556 0.789445 0.024 Uiso 1 1 calc R . . . .
C44 C 0.1057(6) 0.0057(5) 0.6862(6) 0.0224(19) Uani 1 1 d . . . . .
H44 H 0.106118 -0.053095 0.692691 0.027 Uiso 1 1 calc R . . . .
C45 C 0.0248(6) 0.0252(5) 0.6205(6) 0.022(2) Uani 1 1 d . . . . .
H45 H -0.030689 -0.020506 0.578220 0.026 Uiso 1 1 calc R . . . .
C46 C 0.0238(6) 0.1112(5) 0.6157(6) 0.0168(18) Uani 1 1 d . . . . .
H46 H -0.033437 0.123976 0.569866 0.020 Uiso 1 1 calc R . . . .
C47 C 0.0716(6) 0.4424(5) 0.8174(6) 0.0176(18) Uani 1 1 d . . . . .
C48 C 0.0597(6) 0.5076(5) 0.8891(6) 0.026(2) Uani 1 1 d . . . . .
H48A H 0.048820 0.476150 0.930110 0.040 Uiso 1 1 calc GR . . . .
H48B H 0.003016 0.533969 0.857897 0.040 Uiso 1 1 calc GR . . . .
H48C H 0.119596 0.554271 0.924712 0.040 Uiso 1 1 calc GR . . . .
C49 C -0.0227(6) 0.3692(5) 0.7632(6) 0.0189(18) Uani 1 1 d . . . . .
C50 C -0.1005(6) 0.3661(5) 0.7827(6) 0.026(2) Uani 1 1 d . . . . .
H50 H -0.095850 0.408313 0.832648 0.031 Uiso 1 1 calc R . . . .
C51 C -0.1854(7) 0.3005(5) 0.7283(7) 0.029(2) Uani 1 1 d . . . . .
H51 H -0.238760 0.296715 0.741480 0.034 Uiso 1 1 calc R . . . .
C52 C -0.1914(6) 0.2409(5) 0.6551(7) 0.030(2) Uani 1 1 d . . . . .
H52 H -0.248999 0.195953 0.616816 0.035 Uiso 1 1 calc R . . . .
C53 C -0.1119(6) 0.2479(5) 0.6384(6) 0.0208(19) Uani 1 1 d . . . . .
H53 H -0.117016 0.208377 0.586546 0.025 Uiso 1 1 calc R . . . .
C54 C 0.0863(6) 0.4920(5) 0.7511(6) 0.022(2) Uani 1 1 d . . . . .
C55 C 0.0895(6) 0.5817(5) 0.7612(6) 0.025(2) Uani 1 1 d . . . . .
H55 H 0.087039 0.615662 0.811984 0.030 Uiso 1 1 calc R . . . .
C56 C 0.0964(6) 0.6215(5) 0.6965(7) 0.028(2) Uani 1 1 d . U . . .
H56 H 0.099001 0.683005 0.702623 0.034 Uiso 1 1 calc R . . . .
C57 C 0.0995(6) 0.5706(5) 0.6230(7) 0.028(2) Uani 1 1 d . . . . .
H57 H 0.103223 0.596373 0.577410 0.034 Uiso 1 1 calc R . . . .
C58 C 0.0972(6) 0.4817(6) 0.6171(6) 0.023(2) Uani 1 1 d . . . . .
H58 H 0.098578 0.446286 0.566405 0.028 Uiso 1 1 calc R . . . .
P1 P 0.66820(17) 0.32611(15) 0.88345(16) 0.0236(5) Uani 1 1 d . . . . .
F1 F 0.6125(3) 0.2997(3) 0.7729(3) 0.0264(12) Uani 1 1 d . . . . .
F2 F 0.7459(4) 0.4024(3) 0.8829(3) 0.0318(12) Uani 1 1 d . . . . .
F3 F 0.7371(4) 0.2591(3) 0.8834(4) 0.0363(13) Uani 1 1 d . . . . .
F4 F 0.7230(4) 0.3539(3) 0.9918(3) 0.0385(14) Uani 1 1 d . . . . .
F5 F 0.5987(4) 0.3944(3) 0.8809(4) 0.0429(15) Uani 1 1 d . . . . .
F6 F 0.5901(4) 0.2496(3) 0.8820(4) 0.0356(13) Uani 1 1 d . . . . .
P2 P 0.21125(18) 0.87000(15) 0.88957(16) 0.0261(5) Uani 1 1 d . . . . .
F7 F 0.2606(4) 0.9029(4) 0.9975(4) 0.0438(15) Uani 1 1 d . . . . .
F8 F 0.1306(4) 0.7956(3) 0.8864(4) 0.0399(14) Uani 1 1 d . . . . .
F9 F 0.1398(4) 0.9382(3) 0.8777(4) 0.0381(14) Uani 1 1 d . . . . .
F10 F 0.1624(4) 0.8393(3) 0.7795(3) 0.0301(12) Uani 1 1 d . . . . .
F11 F 0.2823(4) 0.8032(4) 0.8978(4) 0.0527(16) Uani 1 1 d . . . . .
F12 F 0.2910(4) 0.9451(3) 0.8884(3) 0.0326(12) Uani 1 1 d . . . . .
P3 P 0.20364(17) 0.48443(15) 0.41203(13) 0.0174(4) Uani 1 1 d . . . . .
F13 F 0.2610(4) 0.5086(3) 0.5224(3) 0.0235(9) Uani 1 1 d . . . . .
F14 F 0.1329(3) 0.4015(3) 0.4117(3) 0.0227(11) Uani 1 1 d . . . . .
F15 F 0.1278(3) 0.5460(3) 0.4137(3) 0.0250(11) Uani 1 1 d . . . . .
F16 F 0.1466(4) 0.4598(3) 0.3030(3) 0.0244(10) Uani 1 1 d . . . . .
F17 F 0.2794(4) 0.4233(3) 0.4110(3) 0.0260(11) Uani 1 1 d . . . . .
F18 F 0.2750(3) 0.5669(3) 0.4133(3) 0.0247(11) Uani 1 1 d . . . . .
P4 P 0.72173(18) 0.99165(16) 0.44840(13) 0.0201(4) Uani 1 1 d . . . . .
F19 F 0.6646(4) 0.9656(4) 0.3387(3) 0.0270(9) Uani 1 1 d . . . . .
F20 F 0.8008(3) 1.0656(3) 0.4485(3) 0.0267(11) Uani 1 1 d . . . . .
F21 F 0.7889(4) 0.9202(3) 0.4486(3) 0.0280(12) Uani 1 1 d . . . . .
F22 F 0.7797(4) 1.0175(4) 0.5590(3) 0.0302(10) Uani 1 1 d . . . . .
F23 F 0.6550(4) 1.0626(3) 0.4488(3) 0.0293(12) Uani 1 1 d . . . . .
F24 F 0.6423(4) 0.9174(3) 0.4490(3) 0.0289(12) Uani 1 1 d . . . . .
O1 O 0.4864(5) 0.3417(5) 0.1590(5) 0.056(2) Uani 1 1 d D . . . .
C59 C 0.6142(15) 0.4665(11) 0.239(2) 0.062(7) Uani 0.81(6) 1 d D . P A 1
H59A H 0.565976 0.494099 0.250188 0.094 Uiso 0.81(6) 1 calc GR . P A 1
H59B H 0.646485 0.505560 0.216315 0.094 Uiso 0.81(6) 1 calc GR . P A 1
H59C H 0.663857 0.456238 0.295922 0.094 Uiso 0.81(6) 1 calc GR . P A 1
C59A C 0.589(5) 0.4786(10) 0.194(8) 0.07(3) Uiso 0.19(6) 1 d D . P A 2
H59D H 0.529401 0.501623 0.164295 0.100 Uiso 0.19(6) 1 calc GR . P A 2
H59E H 0.635933 0.498207 0.173415 0.100 Uiso 0.19(6) 1 calc GR . P A 2
H59F H 0.619482 0.500774 0.260548 0.100 Uiso 0.19(6) 1 calc GR . P A 2
C60 C 0.5631(7) 0.3812(5) 0.1695(6) 0.035(2) Uani 1 1 d D . . . .
C61 C 0.6082(13) 0.3502(16) 0.1126(18) 0.086(7) Uani 0.81(6) 1 d D U P A 1
H61A H 0.576272 0.288590 0.078821 0.129 Uiso 0.81(6) 1 calc GR . P A 1
H61B H 0.678796 0.354450 0.152003 0.129 Uiso 0.81(6) 1 calc GR . P A 1
H61C H 0.599394 0.386859 0.069280 0.129 Uiso 0.81(6) 1 calc GR . P A 1
C61A C 0.628(4) 0.333(2) 0.146(6) 0.05(2) Uiso 0.19(6) 1 d D . P A 2
H61D H 0.686801 0.331812 0.201659 0.077 Uiso 0.19(6) 1 calc GR . P A 2
H61E H 0.648167 0.362804 0.108291 0.077 Uiso 0.19(6) 1 calc GR . P A 2
H61F H 0.592310 0.272373 0.110751 0.077 Uiso 0.19(6) 1 calc GR . P A 2
O2 O -0.0278(9) 0.7973(8) 0.1327(8) 0.128(5) Uani 1 1 d . U . . .
C62 C 0.0642(12) 0.9395(10) 0.2043(10) 0.107(6) Uani 1 1 d . . . . .
H62A H 0.004045 0.954055 0.203273 0.160 Uiso 1 1 calc GR . . . .
H62B H 0.094216 0.984972 0.185841 0.160 Uiso 1 1 calc GR . . . .
H62C H 0.110876 0.936981 0.266252 0.160 Uiso 1 1 calc GR . . . .
C63 C 0.0398(12) 0.8553(12) 0.1418(10) 0.087(5) Uani 1 1 d . U . . .
C64 C 0.0942(13) 0.8411(13) 0.0924(12) 0.137(6) Uani 1 1 d . U . . .
H64A H 0.073979 0.779384 0.057583 0.205 Uiso 1 1 calc GR . . . .
H64B H 0.165032 0.854678 0.135861 0.205 Uiso 1 1 calc GR . . . .
H64C H 0.080672 0.879746 0.050318 0.205 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.082(7) . ?
Ru1 N2 2.103(6) . ?
Ru1 N3 2.069(6) . ?
Ru1 N4 2.080(6) . ?
Ru1 N5 2.076(7) . ?
Ru1 N6 1.919(7) . ?
N1 C1 1.351(10) . ?
N1 C5 1.364(10) . ?
N2 C8 1.362(9) . ?
N2 C12 1.336(10) . ?
N3 C13 1.356(9) . ?
N3 C17 1.352(10) . ?
N4 C20 1.345(10) . ?
N4 C24 1.345(10) . ?
N5 C25 1.348(11) . ?
N5 C29 1.351(10) . ?
N6 N7 1.181(11) . ?
N7 N8 1.140(12) . ?
C1 C2 1.378(11) . ?
C1 C6 1.529(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.343(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(11) . ?
C5 C18 1.538(11) . ?
C6 C7 1.549(10) . ?
C6 C8 1.537(11) . ?
C6 C13 1.554(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.392(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.521(11) . ?
C18 C20 1.540(11) . ?
C18 C25 1.560(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.398(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.351(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(12) . ?
C29 H29 0.9500 . ?
Ru2 N9 2.068(7) . ?
Ru2 N10 2.106(7) . ?
Ru2 N11 2.078(6) . ?
Ru2 N12 2.069(7) . ?
Ru2 N13 2.098(6) . ?
Ru2 N14 1.949(7) . ?
N9 C30 1.373(9) . ?
N9 C34 1.339(10) . ?
N10 C37 1.365(10) . ?
N10 C41 1.332(10) . ?
N11 C42 1.349(10) . ?
N11 C46 1.352(10) . ?
N12 C49 1.358(10) . ?
N12 C53 1.347(10) . ?
N13 C54 1.346(11) . ?
N13 C58 1.342(11) . ?
N14 N15 1.191(10) . ?
N15 N16 1.135(11) . ?
C30 C31 1.366(11) . ?
C30 C35 1.549(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.352(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(12) . ?
C34 C47 1.535(11) . ?
C35 C36 1.537(10) . ?
C35 C37 1.520(11) . ?
C35 C42 1.561(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.385(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.374(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.368(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.359(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.542(10) . ?
C47 C49 1.538(11) . ?
C47 C54 1.552(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.389(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(12) . ?
C56 H56 0.9500 . ?
C56 C57 1.382(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(11) . ?
C58 H58 0.9500 . ?
P1 F1 1.615(5) . ?
P1 F2 1.611(5) . ?
P1 F3 1.584(5) . ?
P1 F4 1.584(6) . ?
P1 F5 1.597(5) . ?
P1 F6 1.602(5) . ?
P2 F7 1.585(6) . ?
P2 F8 1.593(6) . ?
P2 F9 1.600(5) . ?
P2 F10 1.616(5) . ?
P2 F11 1.585(6) . ?
P2 F12 1.625(5) . ?
P3 F13 1.613(4) . ?
P3 F14 1.609(5) . ?
P3 F15 1.613(5) . ?
P3 F16 1.594(4) . ?
P3 F17 1.605(5) . ?
P3 F18 1.602(5) . ?
P4 F19 1.602(4) . ?
P4 F20 1.596(5) . ?
P4 F21 1.616(5) . ?
P4 F22 1.616(4) . ?
P4 F23 1.606(5) . ?
P4 F24 1.609(6) . ?
O1 C60 1.203(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C60 1.481(12) . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C59A C60 1.477(14) . ?
C60 C61 1.476(12) . ?
C60 C61A 1.482(14) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
O2 C63 1.248(19) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C63 1.44(2) . ?
C63 C64 1.44(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 88.7(2) . . ?
N3 Ru1 N1 88.3(3) . . ?
N3 Ru1 N2 80.7(2) . . ?
N3 Ru1 N4 99.0(2) . . ?
N3 Ru1 N5 175.1(3) . . ?
N4 Ru1 N1 87.4(3) . . ?
N4 Ru1 N2 176.1(3) . . ?
N5 Ru1 N1 87.3(3) . . ?
N5 Ru1 N2 96.9(2) . . ?
N5 Ru1 N4 83.0(2) . . ?
N6 Ru1 N1 174.7(3) . . ?
N6 Ru1 N2 95.0(3) . . ?
N6 Ru1 N3 96.0(3) . . ?
N6 Ru1 N4 88.9(3) . . ?
N6 Ru1 N5 88.5(3) . . ?
C1 N1 Ru1 120.4(5) . . ?
C1 N1 C5 119.9(7) . . ?
C5 N1 Ru1 119.6(5) . . ?
C8 N2 Ru1 118.6(5) . . ?
C12 N2 Ru1 121.6(5) . . ?
C12 N2 C8 119.7(6) . . ?
C13 N3 Ru1 120.5(5) . . ?
C17 N3 Ru1 121.6(5) . . ?
C17 N3 C13 117.8(7) . . ?
C20 N4 Ru1 119.9(5) . . ?
C20 N4 C24 118.7(7) . . ?
C24 N4 Ru1 121.4(6) . . ?
C25 N5 Ru1 121.2(6) . . ?
C25 N5 C29 117.9(7) . . ?
C29 N5 Ru1 120.9(5) . . ?
N7 N6 Ru1 129.5(7) . . ?
N8 N7 N6 167.9(13) . . ?
N1 C1 C2 120.2(8) . . ?
N1 C1 C6 117.2(7) . . ?
C2 C1 C6 122.5(7) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(8) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(8) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.4(7) . . ?
N1 C5 C18 118.0(7) . . ?
C4 C5 C18 121.7(7) . . ?
C1 C6 C7 110.3(7) . . ?
C1 C6 C8 109.8(6) . . ?
C1 C6 C13 112.2(6) . . ?
C7 C6 C13 108.9(7) . . ?
C8 C6 C7 108.9(6) . . ?
C8 C6 C13 106.6(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C6 117.8(6) . . ?
N2 C8 C9 118.7(7) . . ?
C9 C8 C6 123.5(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(8) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(8) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.1(8) . . ?
C12 C11 H11 120.9 . . ?
N2 C12 C11 123.1(8) . . ?
N2 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N3 C13 C6 116.8(7) . . ?
N3 C13 C14 121.0(7) . . ?
C14 C13 C6 122.0(7) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(8) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.7(8) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(8) . . ?
C17 C16 H16 120.5 . . ?
N3 C17 C16 122.8(8) . . ?
N3 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C5 C18 C20 110.6(7) . . ?
C5 C18 C25 108.0(6) . . ?
C19 C18 C5 110.0(7) . . ?
C19 C18 C20 109.9(7) . . ?
C19 C18 C25 109.8(7) . . ?
C20 C18 C25 108.5(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C18 118.4(7) . . ?
N4 C20 C21 119.8(8) . . ?
C21 C20 C18 121.8(8) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(9) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.3(8) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(8) . . ?
C24 C23 H23 120.2 . . ?
N4 C24 C23 122.9(9) . . ?
N4 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
N5 C25 C18 116.5(7) . . ?
N5 C25 C26 121.1(8) . . ?
C26 C25 C18 122.4(8) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(9) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.9(8) . . ?
C28 C27 H27 121.1 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.1(9) . . ?
C29 C28 H28 120.5 . . ?
N5 C29 C28 123.2(8) . . ?
N5 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
N9 Ru2 N10 89.1(3) . . ?
N9 Ru2 N11 88.5(3) . . ?
N9 Ru2 N12 88.0(3) . . ?
N9 Ru2 N13 87.2(3) . . ?
N11 Ru2 N10 81.1(2) . . ?
N11 Ru2 N13 175.8(3) . . ?
N12 Ru2 N10 176.2(3) . . ?
N12 Ru2 N11 96.4(2) . . ?
N12 Ru2 N13 83.4(3) . . ?
N13 Ru2 N10 98.9(3) . . ?
N14 Ru2 N9 174.8(3) . . ?
N14 Ru2 N10 94.0(3) . . ?
N14 Ru2 N11 96.0(3) . . ?
N14 Ru2 N12 89.1(3) . . ?
N14 Ru2 N13 88.2(3) . . ?
C30 N9 Ru2 120.0(5) . . ?
C34 N9 Ru2 120.4(5) . . ?
C34 N9 C30 119.6(7) . . ?
C37 N10 Ru2 118.6(5) . . ?
C41 N10 Ru2 121.6(5) . . ?
C41 N10 C37 119.6(7) . . ?
C42 N11 Ru2 119.9(5) . . ?
C42 N11 C46 118.2(7) . . ?
C46 N11 Ru2 121.9(5) . . ?
C49 N12 Ru2 120.2(5) . . ?
C53 N12 Ru2 121.1(5) . . ?
C53 N12 C49 118.7(7) . . ?
C54 N13 Ru2 119.2(6) . . ?
C58 N13 Ru2 120.9(6) . . ?
C58 N13 C54 120.0(7) . . ?
N15 N14 Ru2 126.2(7) . . ?
N16 N15 N14 173.6(11) . . ?
N9 C30 C35 117.2(7) . . ?
C31 C30 N9 121.1(7) . . ?
C31 C30 C35 121.7(7) . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(8) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(8) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.9(8) . . ?
C34 C33 H33 120.0 . . ?
N9 C34 C33 120.6(8) . . ?
N9 C34 C47 117.3(7) . . ?
C33 C34 C47 122.1(7) . . ?
C30 C35 C42 109.9(6) . . ?
C36 C35 C30 110.1(6) . . ?
C36 C35 C42 109.2(6) . . ?
C37 C35 C30 111.8(6) . . ?
C37 C35 C36 109.8(7) . . ?
C37 C35 C42 106.0(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N10 C37 C35 118.6(7) . . ?
N10 C37 C38 119.3(7) . . ?
C38 C37 C35 122.1(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.3(8) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.7(8) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 121.3 . . ?
C41 C40 C39 117.4(8) . . ?
C41 C40 H40 121.3 . . ?
N10 C41 C40 123.6(8) . . ?
N10 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
N11 C42 C35 117.4(6) . . ?
N11 C42 C43 121.2(7) . . ?
C43 C42 C35 121.3(7) . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.3(8) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.8(8) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(8) . . ?
C46 C45 H45 120.2 . . ?
N11 C46 C45 122.6(8) . . ?
N11 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C34 C47 C48 109.9(7) . . ?
C34 C47 C49 111.7(6) . . ?
C34 C47 C54 107.9(6) . . ?
C48 C47 C54 109.3(7) . . ?
C49 C47 C48 108.5(6) . . ?
C49 C47 C54 109.5(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N12 C49 C47 116.5(7) . . ?
N12 C49 C50 121.2(7) . . ?
C50 C49 C47 122.3(7) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.3(8) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 120.3 . . ?
C52 C51 C50 119.4(8) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.8(8) . . ?
C53 C52 H52 120.6 . . ?
N12 C53 C52 122.5(8) . . ?
N12 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
N13 C54 C47 117.4(7) . . ?
N13 C54 C55 120.7(8) . . ?
C55 C54 C47 121.9(8) . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.4(9) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 120.4 . . ?
C57 C56 C55 119.3(8) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 120.6 . . ?
C58 C57 C56 118.7(9) . . ?
C58 C57 H57 120.6 . . ?
N13 C58 C57 121.8(9) . . ?
N13 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
F2 P1 F1 89.1(3) . . ?
F3 P1 F1 89.3(3) . . ?
F3 P1 F2 89.3(3) . . ?
F3 P1 F4 91.4(3) . . ?
F3 P1 F5 178.3(3) . . ?
F3 P1 F6 90.5(3) . . ?
F4 P1 F1 178.9(3) . . ?
F4 P1 F2 90.1(3) . . ?
F4 P1 F5 89.9(3) . . ?
F4 P1 F6 90.9(3) . . ?
F5 P1 F1 89.3(3) . . ?
F5 P1 F2 89.7(3) . . ?
F5 P1 F6 90.4(3) . . ?
F6 P1 F1 89.9(3) . . ?
F6 P1 F2 178.9(3) . . ?
F7 P2 F8 91.6(3) . . ?
F7 P2 F9 90.4(3) . . ?
F7 P2 F10 178.3(3) . . ?
F7 P2 F12 90.6(3) . . ?
F8 P2 F9 90.5(3) . . ?
F8 P2 F10 89.9(3) . . ?
F8 P2 F12 177.8(3) . . ?
F9 P2 F10 88.9(3) . . ?
F9 P2 F12 89.1(3) . . ?
F10 P2 F12 87.9(3) . . ?
F11 P2 F7 91.5(3) . . ?
F11 P2 F8 90.9(3) . . ?
F11 P2 F9 177.6(4) . . ?
F11 P2 F10 89.2(3) . . ?
F11 P2 F12 89.4(3) . . ?
F13 P3 F15 90.1(3) . . ?
F14 P3 F13 89.3(3) . . ?
F14 P3 F15 90.0(3) . . ?
F16 P3 F13 179.5(4) . . ?
F16 P3 F14 90.3(3) . . ?
F16 P3 F15 90.1(3) . . ?
F16 P3 F17 90.2(3) . . ?
F16 P3 F18 90.2(3) . . ?
F17 P3 F13 89.6(3) . . ?
F17 P3 F14 89.9(3) . . ?
F17 P3 F15 179.7(2) . . ?
F18 P3 F13 90.2(3) . . ?
F18 P3 F14 179.4(3) . . ?
F18 P3 F15 90.3(3) . . ?
F18 P3 F17 89.7(3) . . ?
F19 P4 F21 90.3(3) . . ?
F19 P4 F22 179.7(4) . . ?
F19 P4 F23 90.0(3) . . ?
F19 P4 F24 90.3(3) . . ?
F20 P4 F19 90.0(3) . . ?
F20 P4 F21 90.2(3) . . ?
F20 P4 F22 90.0(3) . . ?
F20 P4 F23 90.0(3) . . ?
F20 P4 F24 179.6(3) . . ?
F21 P4 F22 89.3(3) . . ?
F23 P4 F21 179.7(3) . . ?
F23 P4 F22 90.4(3) . . ?
F23 P4 F24 89.9(3) . . ?
F24 P4 F21 89.9(3) . . ?
F24 P4 F22 89.7(3) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C60 C59A H59D 109.5 . . ?
C60 C59A H59E 109.5 . . ?
C60 C59A H59F 109.5 . . ?
O1 C60 C59 120.2(9) . . ?
O1 C60 C59A 121.7(13) . . ?
O1 C60 C61 122.6(9) . . ?
O1 C60 C61A 120.2(13) . . ?
C59A C60 C61A 117.6(16) . . ?
C61 C60 C59 117.1(10) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C61A H61D 109.5 . . ?
C60 C61A H61E 109.5 . . ?
C60 C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
O2 C63 C62 118.4(17) . . ?
O2 C63 C64 122.7(17) . . ?
C62 C63 C64 118.9(17) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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 N1 C1 C2 176.1(6) . . . . ?
Ru1 N1 C1 C6 -1.5(9) . . . . ?
Ru1 N1 C5 C4 -175.3(6) . . . . ?
Ru1 N1 C5 C18 3.5(9) . . . . ?
Ru1 N2 C8 C6 9.9(9) . . . . ?
Ru1 N2 C8 C9 -170.5(6) . . . . ?
Ru1 N2 C12 C11 173.5(7) . . . . ?
Ru1 N3 C13 C6 -4.2(9) . . . . ?
Ru1 N3 C13 C14 -179.9(6) . . . . ?
Ru1 N3 C17 C16 177.0(6) . . . . ?
Ru1 N4 C20 C18 4.7(9) . . . . ?
Ru1 N4 C20 C21 -176.5(6) . . . . ?
Ru1 N4 C24 C23 178.2(6) . . . . ?
Ru1 N5 C25 C18 -5.4(9) . . . . ?
Ru1 N5 C25 C26 174.8(6) . . . . ?
Ru1 N5 C29 C28 -175.0(6) . . . . ?
Ru1 N6 N7 N8 -177(5) . . . . ?
N1 C1 C2 C3 -1.6(13) . . . . ?
N1 C1 C6 C7 -178.8(7) . . . . ?
N1 C1 C6 C8 61.2(9) . . . . ?
N1 C1 C6 C13 -57.2(10) . . . . ?
N1 C5 C18 C19 177.7(7) . . . . ?
N1 C5 C18 C20 56.1(9) . . . . ?
N1 C5 C18 C25 -62.6(9) . . . . ?
N2 C8 C9 C10 -5.6(12) . . . . ?
N3 C13 C14 C15 2.6(12) . . . . ?
N4 C20 C21 C22 -2.7(12) . . . . ?
N5 C25 C26 C27 1.8(12) . . . . ?
C1 N1 C5 C4 0.7(12) . . . . ?
C1 N1 C5 C18 179.5(7) . . . . ?
C1 C2 C3 C4 2.2(14) . . . . ?
C1 C6 C8 N2 -66.4(9) . . . . ?
C1 C6 C8 C9 114.1(8) . . . . ?
C1 C6 C13 N3 60.9(9) . . . . ?
C1 C6 C13 C14 -123.4(8) . . . . ?
C2 C1 C6 C7 3.6(11) . . . . ?
C2 C1 C6 C8 -116.4(9) . . . . ?
C2 C1 C6 C13 125.2(9) . . . . ?
C2 C3 C4 C5 -1.3(13) . . . . ?
C3 C4 C5 N1 -0.1(13) . . . . ?
C3 C4 C5 C18 -178.9(8) . . . . ?
C4 C5 C18 C19 -3.6(11) . . . . ?
C4 C5 C18 C20 -125.2(9) . . . . ?
C4 C5 C18 C25 116.2(9) . . . . ?
C5 N1 C1 C2 0.1(12) . . . . ?
C5 N1 C1 C6 -177.5(7) . . . . ?
C5 C18 C20 N4 -61.4(9) . . . . ?
C5 C18 C20 C21 119.9(8) . . . . ?
C5 C18 C25 N5 63.6(9) . . . . ?
C5 C18 C25 C26 -116.5(8) . . . . ?
C6 C1 C2 C3 175.9(8) . . . . ?
C6 C8 C9 C10 173.9(8) . . . . ?
C6 C13 C14 C15 -172.9(8) . . . . ?
C7 C6 C8 N2 172.8(7) . . . . ?
C7 C6 C8 C9 -6.8(11) . . . . ?
C7 C6 C13 N3 -176.7(7) . . . . ?
C7 C6 C13 C14 -1.0(11) . . . . ?
C8 N2 C12 C11 -4.2(12) . . . . ?
C8 C6 C13 N3 -59.4(9) . . . . ?
C8 C6 C13 C14 116.3(8) . . . . ?
C8 C9 C10 C11 0.9(13) . . . . ?
C9 C10 C11 C12 2.3(13) . . . . ?
C10 C11 C12 N2 -0.7(13) . . . . ?
C12 N2 C8 C6 -172.3(7) . . . . ?
C12 N2 C8 C9 7.2(11) . . . . ?
C13 N3 C17 C16 0.0(12) . . . . ?
C13 C6 C8 N2 55.4(9) . . . . ?
C13 C6 C8 C9 -124.1(8) . . . . ?
C13 C14 C15 C16 0.7(13) . . . . ?
C14 C15 C16 C17 -3.5(12) . . . . ?
C15 C16 C17 N3 3.3(13) . . . . ?
C17 N3 C13 C6 172.9(7) . . . . ?
C17 N3 C13 C14 -2.9(11) . . . . ?
C18 C20 C21 C22 176.0(8) . . . . ?
C18 C25 C26 C27 -178.1(8) . . . . ?
C19 C18 C20 N4 177.0(7) . . . . ?
C19 C18 C20 C21 -1.7(11) . . . . ?
C19 C18 C25 N5 -176.5(7) . . . . ?
C19 C18 C25 C26 3.4(10) . . . . ?
C20 N4 C24 C23 -3.6(12) . . . . ?
C20 C18 C25 N5 -56.3(8) . . . . ?
C20 C18 C25 C26 123.6(8) . . . . ?
C20 C21 C22 C23 -1.8(13) . . . . ?
C21 C22 C23 C24 3.6(13) . . . . ?
C22 C23 C24 N4 -1.0(13) . . . . ?
C24 N4 C20 C18 -173.5(7) . . . . ?
C24 N4 C20 C21 5.3(11) . . . . ?
C25 N5 C29 C28 4.2(12) . . . . ?
C25 C18 C20 N4 57.0(9) . . . . ?
C25 C18 C20 C21 -121.8(8) . . . . ?
C25 C26 C27 C28 1.3(13) . . . . ?
C26 C27 C28 C29 -1.6(13) . . . . ?
C27 C28 C29 N5 -1.2(13) . . . . ?
C29 N5 C25 C18 175.5(7) . . . . ?
C29 N5 C25 C26 -4.4(11) . . . . ?
Ru2 N9 C30 C31 173.9(6) . . . . ?
Ru2 N9 C30 C35 -4.9(9) . . . . ?
Ru2 N9 C34 C33 -174.0(6) . . . . ?
Ru2 N9 C34 C47 4.2(10) . . . . ?
Ru2 N10 C37 C35 0.5(9) . . . . ?
Ru2 N10 C37 C38 177.7(5) . . . . ?
Ru2 N10 C41 C40 -175.6(6) . . . . ?
Ru2 N11 C42 C35 -11.0(9) . . . . ?
Ru2 N11 C42 C43 172.7(6) . . . . ?
Ru2 N11 C46 C45 -174.9(6) . . . . ?
Ru2 N12 C49 C47 6.6(9) . . . . ?
Ru2 N12 C49 C50 -175.2(6) . . . . ?
Ru2 N12 C53 C52 174.4(6) . . . . ?
Ru2 N13 C54 C47 -4.5(9) . . . . ?
Ru2 N13 C54 C55 177.4(6) . . . . ?
Ru2 N13 C58 C57 -178.1(6) . . . . ?
N9 C30 C31 C32 1.1(12) . . . . ?
N9 C30 C35 C36 -176.1(7) . . . . ?
N9 C30 C35 C37 61.7(9) . . . . ?
N9 C30 C35 C42 -55.7(9) . . . . ?
N9 C34 C47 C48 177.0(7) . . . . ?
N9 C34 C47 C49 56.5(10) . . . . ?
N9 C34 C47 C54 -63.8(9) . . . . ?
N10 C37 C38 C39 -3.6(11) . . . . ?
N11 C42 C43 C44 3.9(12) . . . . ?
N12 C49 C50 C51 -1.0(13) . . . . ?
N13 C54 C55 C56 2.2(13) . . . . ?
C30 N9 C34 C33 2.4(12) . . . . ?
C30 N9 C34 C47 -179.4(7) . . . . ?
C30 C31 C32 C33 0.5(13) . . . . ?
C30 C35 C37 N10 -58.8(9) . . . . ?
C30 C35 C37 C38 124.1(8) . . . . ?
C30 C35 C42 N11 65.7(9) . . . . ?
C30 C35 C42 C43 -118.0(8) . . . . ?
C31 C30 C35 C36 5.2(10) . . . . ?
C31 C30 C35 C37 -117.1(8) . . . . ?
C31 C30 C35 C42 125.5(8) . . . . ?
C31 C32 C33 C34 -0.6(13) . . . . ?
C32 C33 C34 N9 -0.9(13) . . . . ?
C32 C33 C34 C47 -178.9(8) . . . . ?
C33 C34 C47 C48 -4.9(11) . . . . ?
C33 C34 C47 C49 -125.4(8) . . . . ?
C33 C34 C47 C54 114.3(9) . . . . ?
C34 N9 C30 C31 -2.5(11) . . . . ?
C34 N9 C30 C35 178.7(7) . . . . ?
C34 C47 C49 N12 -62.7(9) . . . . ?
C34 C47 C49 C50 119.1(8) . . . . ?
C34 C47 C54 N13 63.8(9) . . . . ?
C34 C47 C54 C55 -118.1(8) . . . . ?
C35 C30 C31 C32 179.8(7) . . . . ?
C35 C37 C38 C39 173.6(7) . . . . ?
C35 C42 C43 C44 -172.3(7) . . . . ?
C36 C35 C37 N10 178.8(6) . . . . ?
C36 C35 C37 C38 1.7(10) . . . . ?
C36 C35 C42 N11 -173.5(7) . . . . ?
C36 C35 C42 C43 2.8(10) . . . . ?
C37 N10 C41 C40 -1.2(11) . . . . ?
C37 C35 C42 N11 -55.3(8) . . . . ?
C37 C35 C42 C43 121.0(8) . . . . ?
C37 C38 C39 C40 1.8(11) . . . . ?
C38 C39 C40 C41 0.2(11) . . . . ?
C39 C40 C41 N10 -0.5(12) . . . . ?
C41 N10 C37 C35 -174.0(7) . . . . ?
C41 N10 C37 C38 3.2(11) . . . . ?
C42 N11 C46 C45 4.7(11) . . . . ?
C42 C35 C37 N10 60.9(8) . . . . ?
C42 C35 C37 C38 -116.2(8) . . . . ?
C42 C43 C44 C45 1.5(12) . . . . ?
C43 C44 C45 C46 -3.7(12) . . . . ?
C44 C45 C46 N11 0.6(12) . . . . ?
C46 N11 C42 C35 169.4(7) . . . . ?
C46 N11 C42 C43 -6.9(11) . . . . ?
C47 C49 C50 C51 177.1(8) . . . . ?
C47 C54 C55 C56 -175.9(8) . . . . ?
C48 C47 C49 N12 176.0(7) . . . . ?
C48 C47 C49 C50 -2.2(11) . . . . ?
C48 C47 C54 N13 -176.7(7) . . . . ?
C48 C47 C54 C55 1.4(11) . . . . ?
C49 N12 C53 C52 -4.7(12) . . . . ?
C49 C47 C54 N13 -57.9(9) . . . . ?
C49 C47 C54 C55 120.1(8) . . . . ?
C49 C50 C51 C52 -1.3(13) . . . . ?
C50 C51 C52 C53 0.6(13) . . . . ?
C51 C52 C53 N12 2.5(13) . . . . ?
C53 N12 C49 C47 -174.3(7) . . . . ?
C53 N12 C49 C50 3.9(12) . . . . ?
C54 N13 C58 C57 3.1(12) . . . . ?
C54 C47 C49 N12 56.7(9) . . . . ?
C54 C47 C49 C50 -121.4(8) . . . . ?
C54 C55 C56 C57 0.3(13) . . . . ?
C55 C56 C57 C58 -1.0(13) . . . . ?
C56 C57 C58 N13 -0.7(13) . . . . ?
C58 N13 C54 C47 174.2(7) . . . . ?
C58 N13 C54 C55 -3.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7966(15)
2 0.2034(15)
####################################################################### 
# 
# 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_berry719
_database_code_depnum_ccdc_archive 'CCDC 2010324'
loop_
_audit_author_name
_audit_author_address
'Sungho V. Park'
;University of Wisconsin, Madison
United States of America
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
spark387@wisc.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H31 N5 O Ru, 2(F6 P), 2(C3 H6 O)'
_chemical_formula_sum            'C38 H43 F12 N5 O3 P2 Ru'
_chemical_formula_weight         1008.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.725(4)
_cell_length_b                   12.889(4)
_cell_length_c                   15.603(5)
_cell_angle_alpha                113.141(12)
_cell_angle_beta                 91.774(15)
_cell_angle_gamma                117.690(10)
_cell_volume                     2010.9(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.136
_cell_measurement_theta_min      2.668
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.9348
_exptl_absorpt_correction_T_min  0.8418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50307
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         1.471
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8081
_reflns_number_total             9994
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9994
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.137
_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)+(0.0503P)²+0.1193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O1, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_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 0.12592(2) 0.58374(2) 0.28163(2) 0.01434(6) Uani 1 1 d . . . . .
O1 O 0.06220(14) 0.70287(15) 0.26843(11) 0.0205(3) Uani 1 1 d . U . . .
N1 N 0.18023(15) 0.46018(17) 0.28599(12) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.12152(16) 0.63145(17) 0.42450(12) 0.0155(4) Uani 1 1 d . . . . .
N3 N 0.30835(15) 0.73634(17) 0.34162(12) 0.0145(3) Uani 1 1 d . . . . .
N4 N 0.13365(15) 0.52952(17) 0.13910(12) 0.0152(4) Uani 1 1 d . . . . .
N5 N -0.05240(16) 0.42327(17) 0.21418(12) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.26129(19) 0.4969(2) 0.36591(15) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.2891(2) 0.4088(2) 0.37414(16) 0.0210(5) Uani 1 1 d . . . . .
H2 H 0.345489 0.435450 0.430553 0.025 Uiso 1 1 calc R . . . .
C3 C 0.2344(2) 0.2825(2) 0.30004(16) 0.0234(5) Uani 1 1 d . . . . .
H3 H 0.250775 0.220401 0.305736 0.028 Uiso 1 1 calc R . . . .
C4 C 0.1555(2) 0.2465(2) 0.21732(16) 0.0219(5) Uani 1 1 d . . . . .
H4 H 0.118879 0.160191 0.164997 0.026 Uiso 1 1 calc R . . . .
C5 C 0.13037(19) 0.3372(2) 0.21129(15) 0.0166(4) Uani 1 1 d . . . . .
C6 C 0.31804(19) 0.6380(2) 0.44754(15) 0.0169(4) Uani 1 1 d . . . . .
C7 C 0.4134(2) 0.6640(2) 0.52786(15) 0.0202(5) Uani 1 1 d . . . . .
H7A H 0.372570 0.604352 0.555936 0.030 Uiso 1 1 calc GR . . . .
H7B H 0.452150 0.755667 0.578133 0.030 Uiso 1 1 calc GR . . . .
H7C H 0.476235 0.648592 0.500833 0.030 Uiso 1 1 calc GR . . . .
C8 C 0.21544(19) 0.6551(2) 0.48783(15) 0.0166(4) Uani 1 1 d . . . . .
C9 C 0.2173(2) 0.6931(2) 0.58491(15) 0.0210(5) Uani 1 1 d . . . . .
H9 H 0.284009 0.710309 0.628402 0.025 Uiso 1 1 calc R . . . .
C10 C 0.1227(2) 0.7061(2) 0.61836(16) 0.0234(5) Uani 1 1 d . . . . .
H10 H 0.123118 0.730835 0.684362 0.028 Uiso 1 1 calc R . . . .
C11 C 0.0273(2) 0.6823(2) 0.55388(16) 0.0233(5) Uani 1 1 d . . . . .
H11 H -0.038899 0.690839 0.574712 0.028 Uiso 1 1 calc R . . . .
C12 C 0.0306(2) 0.6462(2) 0.45913(15) 0.0198(4) Uani 1 1 d . . . . .
H12 H -0.034798 0.630711 0.415335 0.024 Uiso 1 1 calc R . . . .
C13 C 0.38107(19) 0.7383(2) 0.40820(15) 0.0170(4) Uani 1 1 d . . . . .
C14 C 0.5069(2) 0.8275(2) 0.43957(16) 0.0218(5) Uani 1 1 d . . . . .
H14 H 0.557169 0.825611 0.484574 0.026 Uiso 1 1 calc R . . . .
C15 C 0.5591(2) 0.9192(2) 0.40513(16) 0.0236(5) Uani 1 1 d . . . . .
H15 H 0.645532 0.978789 0.424459 0.028 Uiso 1 1 calc R . . . .
C16 C 0.4832(2) 0.9226(2) 0.34202(16) 0.0219(5) Uani 1 1 d . . . . .
H16 H 0.515712 0.987287 0.319776 0.026 Uiso 1 1 calc R . . . .
C17 C 0.3595(2) 0.8300(2) 0.31240(15) 0.0190(4) Uani 1 1 d . . . . .
H17 H 0.307421 0.832224 0.269057 0.023 Uiso 1 1 calc R . . . .
C18 C 0.04418(19) 0.3030(2) 0.12079(15) 0.0167(4) Uani 1 1 d . . . . .
C19 C 0.0057(2) 0.1646(2) 0.04138(15) 0.0205(4) Uani 1 1 d . . . . .
H19A H 0.079320 0.161962 0.027568 0.031 Uiso 1 1 calc GR . . . .
H19B H -0.045893 0.144831 -0.017353 0.031 Uiso 1 1 calc GR . . . .
H19C H -0.040654 0.098880 0.063402 0.031 Uiso 1 1 calc GR . . . .
C20 C 0.10775(18) 0.4050(2) 0.08292(14) 0.0163(4) Uani 1 1 d . . . . .
C21 C 0.1318(2) 0.3702(2) -0.00742(16) 0.0223(5) Uani 1 1 d . . . . .
H21 H 0.118766 0.284493 -0.044227 0.027 Uiso 1 1 calc R . . . .
C22 C 0.1748(2) 0.4610(2) -0.04364(16) 0.0258(5) Uani 1 1 d . . . . .
H22 H 0.193669 0.439280 -0.104391 0.031 Uiso 1 1 calc R . . . .
C23 C 0.1895(2) 0.5834(2) 0.01064(16) 0.0241(5) Uani 1 1 d . . . . .
H23 H 0.213622 0.645559 -0.013867 0.029 Uiso 1 1 calc R . . . .
C24 C 0.16864(19) 0.6135(2) 0.10055(15) 0.0190(4) Uani 1 1 d . . . . .
H24 H 0.179450 0.698097 0.137602 0.023 Uiso 1 1 calc R . . . .
C25 C -0.07055(19) 0.3067(2) 0.14611(14) 0.0161(4) Uani 1 1 d . . . . .
C26 C -0.1883(2) 0.1978(2) 0.09935(15) 0.0194(4) Uani 1 1 d . . . . .
H26 H -0.199458 0.116780 0.052299 0.023 Uiso 1 1 calc R . . . .
C27 C -0.2898(2) 0.2061(2) 0.12070(16) 0.0220(5) Uani 1 1 d . . . . .
H27 H -0.370590 0.131076 0.089891 0.026 Uiso 1 1 calc R . . . .
C28 C -0.2709(2) 0.3265(2) 0.18817(15) 0.0204(5) Uani 1 1 d . . . . .
H28 H -0.338510 0.336144 0.203796 0.024 Uiso 1 1 calc R . . . .
C29 C -0.15229(19) 0.4315(2) 0.23179(15) 0.0177(4) Uani 1 1 d . . . . .
H29 H -0.139798 0.514249 0.276740 0.021 Uiso 1 1 calc R . . . .
C30 C 0.0811(2) 0.8164(2) 0.31595(17) 0.0250(5) Uani 1 1 d . U . . .
C31 C 0.0228(3) 0.8684(3) 0.27247(19) 0.0352(6) Uani 1 1 d . . . . .
H31A H 0.077735 0.913609 0.240036 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.008008 0.930571 0.323549 0.053 Uiso 1 1 calc GR . . . .
H31C H -0.055572 0.794868 0.225437 0.053 Uiso 1 1 calc GR . . . .
C32 C 0.1624(2) 0.9077(2) 0.41562(17) 0.0293(5) Uani 1 1 d . . . . .
H32A H 0.113635 0.926263 0.460174 0.044 Uiso 1 1 calc GR . . . .
H32B H 0.226348 0.990275 0.417854 0.044 Uiso 1 1 calc GR . . . .
H32C H 0.200979 0.866788 0.434623 0.044 Uiso 1 1 calc GR . . . .
P1 P 0.62210(5) 0.93827(6) 0.81578(4) 0.01925(12) Uani 1 1 d . . . . .
F1 F 0.65890(12) 0.94046(14) 0.71848(9) 0.0281(3) Uani 1 1 d . . . . .
F2 F 0.75406(12) 0.96532(14) 0.85618(10) 0.0298(3) Uani 1 1 d . . . . .
F3 F 0.67619(14) 1.09371(13) 0.86311(10) 0.0327(3) Uani 1 1 d . . . . .
F4 F 0.48970(12) 0.91166(14) 0.77455(10) 0.0276(3) Uani 1 1 d . . . . .
F5 F 0.56678(13) 0.78312(13) 0.76718(10) 0.0304(3) Uani 1 1 d . . . . .
F6 F 0.58575(12) 0.93774(14) 0.91272(9) 0.0284(3) Uani 1 1 d . . . . .
P2 P 0.74864(6) 0.70291(7) 0.40891(5) 0.02640(14) Uani 1 1 d . . . . .
F7 F 0.7734(3) 0.6499(2) 0.30596(16) 0.0861(8) Uani 1 1 d . . . . .
F8 F 0.89137(16) 0.8021(2) 0.4548(2) 0.0822(8) Uani 1 1 d . . . . .
F9 F 0.73779(16) 0.81210(16) 0.39213(11) 0.0411(4) Uani 1 1 d . . . . .
F10 F 0.60612(17) 0.60319(18) 0.36286(15) 0.0642(6) Uani 1 1 d . . . . .
F11 F 0.76138(14) 0.59326(15) 0.42543(12) 0.0375(4) Uani 1 1 d . . . . .
F12 F 0.72343(18) 0.75591(17) 0.51138(11) 0.0474(4) Uani 1 1 d . . . . .
O2 O 0.6166(2) 0.6144(2) 0.10831(18) 0.0576(6) Uani 1 1 d . . . . .
C33 C 0.5288(3) 0.5435(3) 0.1290(2) 0.0378(6) Uani 1 1 d . . . . .
C34 C 0.4954(4) 0.4090(3) 0.1091(3) 0.0589(9) Uani 1 1 d . . . . .
H34A H 0.550364 0.386181 0.074220 0.088 Uiso 1 1 calc GR . . . .
H34B H 0.410238 0.346459 0.069534 0.088 Uiso 1 1 calc GR . . . .
H34C H 0.503332 0.404797 0.170108 0.088 Uiso 1 1 calc GR . . . .
C35 C 0.4501(3) 0.5926(3) 0.1774(2) 0.0460(7) Uani 1 1 d . . . . .
H35A H 0.496118 0.689317 0.208734 0.069 Uiso 1 1 calc GR . . . .
H35B H 0.426447 0.562070 0.226060 0.069 Uiso 1 1 calc GR . . . .
H35C H 0.375973 0.558654 0.129176 0.069 Uiso 1 1 calc GR . . . .
O3 O 0.8299(3) 0.9237(3) 0.1037(2) 0.0985(11) Uani 1 1 d . U . A 1
C36 C 0.7561(3) 0.9226(3) 0.1505(3) 0.0524(9) Uani 1 1 d . . . A 1
C37 C 0.7844(3) 0.9515(3) 0.2539(2) 0.0508(8) Uani 1 1 d . . . A 1
H37A H 0.743045 0.868708 0.258417 0.076 Uiso 1 1 calc GR . . A 1
H37B H 0.755381 1.009089 0.291645 0.076 Uiso 1 1 calc GR . . A 1
H37C H 0.873480 0.995578 0.279241 0.076 Uiso 1 1 calc GR . . A 1
C38 C 0.6289(4) 0.8899(4) 0.1088(3) 0.0624(10) Uani 1 1 d . . . A 1
H38A H 0.618976 0.871243 0.040903 0.094 Uiso 1 1 calc GR . . A 1
H38B H 0.619188 0.965145 0.145179 0.094 Uiso 1 1 calc GR . . A 1
H38C H 0.566455 0.812321 0.113570 0.094 Uiso 1 1 calc GR . . A 1


_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 O1 2.1102(16) . ?
Ru1 N1 2.0307(18) . ?
Ru1 N2 2.0768(18) . ?
Ru1 N3 2.0757(18) . ?
Ru1 N4 2.0737(18) . ?
Ru1 N5 2.0770(18) . ?
O1 C30 1.247(3) . ?
N1 C1 1.359(3) . ?
N1 C5 1.357(3) . ?
N2 C8 1.360(3) . ?
N2 C12 1.352(3) . ?
N3 C13 1.354(3) . ?
N3 C17 1.345(3) . ?
N4 C20 1.355(3) . ?
N4 C24 1.346(3) . ?
N5 C25 1.359(3) . ?
N5 C29 1.351(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.534(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 C18 1.535(3) . ?
C6 C7 1.534(3) . ?
C6 C8 1.535(3) . ?
C6 C13 1.543(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.540(3) . ?
C18 C20 1.544(3) . ?
C18 C25 1.542(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.392(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.500(3) . ?
C30 C32 1.485(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
P1 F1 1.6095(14) . ?
P1 F2 1.5989(15) . ?
P1 F3 1.5990(16) . ?
P1 F4 1.6100(15) . ?
P1 F5 1.5927(15) . ?
P1 F6 1.5970(14) . ?
P2 F7 1.5861(19) . ?
P2 F8 1.577(2) . ?
P2 F9 1.5926(16) . ?
P2 F10 1.5762(19) . ?
P2 F11 1.6083(16) . ?
P2 F12 1.5820(17) . ?
O2 C33 1.222(3) . ?
C33 C34 1.472(4) . ?
C33 C35 1.495(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O3 C36 1.206(4) . ?
C36 C37 1.496(5) . ?
C36 C38 1.518(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 O1 176.42(6) . . ?
N1 Ru1 N2 86.93(7) . . ?
N1 Ru1 N3 88.23(7) . . ?
N1 Ru1 N4 89.99(7) . . ?
N1 Ru1 N5 89.14(7) . . ?
N2 Ru1 O1 95.73(6) . . ?
N2 Ru1 N5 99.00(7) . . ?
N3 Ru1 O1 94.42(7) . . ?
N3 Ru1 N2 84.06(7) . . ?
N3 Ru1 N5 175.85(7) . . ?
N4 Ru1 O1 87.35(6) . . ?
N4 Ru1 N2 176.92(7) . . ?
N4 Ru1 N3 95.75(7) . . ?
N4 Ru1 N5 81.04(7) . . ?
N5 Ru1 O1 88.07(7) . . ?
C30 O1 Ru1 138.38(15) . . ?
C1 N1 Ru1 120.36(14) . . ?
C5 N1 Ru1 120.18(14) . . ?
C5 N1 C1 119.35(18) . . ?
C8 N2 Ru1 119.78(14) . . ?
C12 N2 Ru1 122.41(14) . . ?
C12 N2 C8 117.74(18) . . ?
C13 N3 Ru1 119.49(14) . . ?
C17 N3 Ru1 122.08(14) . . ?
C17 N3 C13 118.30(18) . . ?
C20 N4 Ru1 118.51(13) . . ?
C24 N4 Ru1 123.33(15) . . ?
C24 N4 C20 118.09(18) . . ?
C25 N5 Ru1 119.19(14) . . ?
C29 N5 Ru1 122.57(15) . . ?
C29 N5 C25 118.16(18) . . ?
N1 C1 C2 121.0(2) . . ?
N1 C1 C6 117.62(18) . . ?
C2 C1 C6 121.34(19) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.06(19) . . ?
N1 C5 C18 117.27(18) . . ?
C4 C5 C18 121.67(19) . . ?
C1 C6 C8 108.96(17) . . ?
C1 C6 C13 110.03(16) . . ?
C7 C6 C1 109.98(17) . . ?
C7 C6 C8 110.03(17) . . ?
C7 C6 C13 109.27(17) . . ?
C8 C6 C13 108.55(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C6 117.17(17) . . ?
N2 C8 C9 120.79(19) . . ?
C9 C8 C6 122.04(18) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.7(2) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 H11 120.8 . . ?
N2 C12 C11 123.8(2) . . ?
N2 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
N3 C13 C6 117.27(18) . . ?
N3 C13 C14 121.00(19) . . ?
C14 C13 C6 121.72(19) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.9(2) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.3(2) . . ?
C17 C16 H16 120.8 . . ?
N3 C17 C16 123.4(2) . . ?
N3 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C5 C18 C19 109.66(18) . . ?
C5 C18 C20 110.90(17) . . ?
C5 C18 C25 109.57(16) . . ?
C19 C18 C20 109.46(17) . . ?
C19 C18 C25 109.97(17) . . ?
C25 C18 C20 107.25(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C18 117.24(17) . . ?
N4 C20 C21 120.77(19) . . ?
C21 C20 C18 121.89(19) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(2) . . ?
C24 C23 H23 120.6 . . ?
N4 C24 C23 123.5(2) . . ?
N4 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N5 C25 C18 117.30(18) . . ?
N5 C25 C26 120.74(19) . . ?
C26 C25 C18 121.91(19) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.5(2) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.5(2) . . ?
C29 C28 H28 120.8 . . ?
N5 C29 C28 123.5(2) . . ?
N5 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
O1 C30 C31 120.3(2) . . ?
O1 C30 C32 123.3(2) . . ?
C32 C30 C31 116.4(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 P1 F4 89.84(8) . . ?
F2 P1 F1 89.73(8) . . ?
F2 P1 F3 90.10(8) . . ?
F2 P1 F4 179.52(8) . . ?
F3 P1 F1 89.52(8) . . ?
F3 P1 F4 89.68(8) . . ?
F5 P1 F1 89.94(8) . . ?
F5 P1 F2 90.68(8) . . ?
F5 P1 F3 179.05(9) . . ?
F5 P1 F4 89.54(8) . . ?
F5 P1 F6 90.70(8) . . ?
F6 P1 F1 179.33(8) . . ?
F6 P1 F2 90.46(8) . . ?
F6 P1 F3 89.84(8) . . ?
F6 P1 F4 89.97(8) . . ?
F7 P2 F9 90.48(9) . . ?
F7 P2 F11 89.00(9) . . ?
F8 P2 F7 89.50(15) . . ?
F8 P2 F9 89.78(10) . . ?
F8 P2 F11 89.60(10) . . ?
F8 P2 F12 90.68(13) . . ?
F9 P2 F11 179.20(9) . . ?
F10 P2 F7 90.33(14) . . ?
F10 P2 F8 179.72(14) . . ?
F10 P2 F9 90.44(10) . . ?
F10 P2 F11 90.18(10) . . ?
F10 P2 F12 89.49(11) . . ?
F12 P2 F7 179.71(11) . . ?
F12 P2 F9 89.29(9) . . ?
F12 P2 F11 91.23(9) . . ?
O2 C33 C34 123.0(3) . . ?
O2 C33 C35 120.1(3) . . ?
C34 C33 C35 116.9(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C37 121.3(4) . . ?
O3 C36 C38 122.9(4) . . ?
C37 C36 C38 115.8(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 O1 C30 C31 172.90(16) . . . . ?
Ru1 O1 C30 C32 -5.9(4) . . . . ?
Ru1 N1 C1 C2 172.99(15) . . . . ?
Ru1 N1 C1 C6 -5.4(2) . . . . ?
Ru1 N1 C5 C4 -172.63(15) . . . . ?
Ru1 N1 C5 C18 6.7(2) . . . . ?
Ru1 N2 C8 C6 -2.9(2) . . . . ?
Ru1 N2 C8 C9 177.02(15) . . . . ?
Ru1 N2 C12 C11 -177.56(17) . . . . ?
Ru1 N3 C13 C6 -9.5(2) . . . . ?
Ru1 N3 C13 C14 170.74(16) . . . . ?
Ru1 N3 C17 C16 -171.76(16) . . . . ?
Ru1 N4 C20 C18 14.6(2) . . . . ?
Ru1 N4 C20 C21 -168.89(16) . . . . ?
Ru1 N4 C24 C23 171.08(17) . . . . ?
Ru1 N5 C25 C18 -2.0(2) . . . . ?
Ru1 N5 C25 C26 -179.73(14) . . . . ?
Ru1 N5 C29 C28 -179.83(15) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
N1 C1 C6 C7 -176.02(17) . . . . ?
N1 C1 C6 C8 63.3(2) . . . . ?
N1 C1 C6 C13 -55.6(2) . . . . ?
N1 C5 C18 C19 175.28(17) . . . . ?
N1 C5 C18 C20 54.3(2) . . . . ?
N1 C5 C18 C25 -63.9(2) . . . . ?
N2 C8 C9 C10 0.8(3) . . . . ?
N3 C13 C14 C15 2.3(3) . . . . ?
N4 C20 C21 C22 -4.5(3) . . . . ?
N5 C25 C26 C27 0.5(3) . . . . ?
C1 N1 C5 C4 3.6(3) . . . . ?
C1 N1 C5 C18 -177.11(17) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
C1 C6 C8 N2 -57.5(2) . . . . ?
C1 C6 C8 C9 122.6(2) . . . . ?
C1 C6 C13 N3 64.1(2) . . . . ?
C1 C6 C13 C14 -116.1(2) . . . . ?
C2 C1 C6 C7 5.6(3) . . . . ?
C2 C1 C6 C8 -115.1(2) . . . . ?
C2 C1 C6 C13 126.0(2) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 N1 -1.2(3) . . . . ?
C3 C4 C5 C18 179.53(19) . . . . ?
C4 C5 C18 C19 -5.4(3) . . . . ?
C4 C5 C18 C20 -126.4(2) . . . . ?
C4 C5 C18 C25 115.4(2) . . . . ?
C5 N1 C1 C2 -3.2(3) . . . . ?
C5 N1 C1 C6 178.41(17) . . . . ?
C5 C18 C20 N4 -67.0(2) . . . . ?
C5 C18 C20 C21 116.5(2) . . . . ?
C5 C18 C25 N5 60.5(2) . . . . ?
C5 C18 C25 C26 -121.8(2) . . . . ?
C6 C1 C2 C3 178.77(19) . . . . ?
C6 C8 C9 C10 -179.3(2) . . . . ?
C6 C13 C14 C15 -177.5(2) . . . . ?
C7 C6 C8 N2 -178.12(18) . . . . ?
C7 C6 C8 C9 2.0(3) . . . . ?
C7 C6 C13 N3 -175.06(18) . . . . ?
C7 C6 C13 C14 4.7(3) . . . . ?
C8 N2 C12 C11 -0.6(3) . . . . ?
C8 C6 C13 N3 -55.1(2) . . . . ?
C8 C6 C13 C14 124.7(2) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 N2 0.5(4) . . . . ?
C12 N2 C8 C6 -179.94(18) . . . . ?
C12 N2 C8 C9 0.0(3) . . . . ?
C13 N3 C17 C16 4.2(3) . . . . ?
C13 C6 C8 N2 62.4(2) . . . . ?
C13 C6 C8 C9 -117.6(2) . . . . ?
C13 C14 C15 C16 2.1(3) . . . . ?
C14 C15 C16 C17 -3.3(3) . . . . ?
C15 C16 C17 N3 0.1(3) . . . . ?
C17 N3 C13 C6 174.44(18) . . . . ?
C17 N3 C13 C14 -5.4(3) . . . . ?
C18 C20 C21 C22 171.9(2) . . . . ?
C18 C25 C26 C27 -177.06(19) . . . . ?
C19 C18 C20 N4 171.87(18) . . . . ?
C19 C18 C20 C21 -4.6(3) . . . . ?
C19 C18 C25 N5 -178.89(17) . . . . ?
C19 C18 C25 C26 -1.2(3) . . . . ?
C20 N4 C24 C23 -5.7(3) . . . . ?
C20 C18 C25 N5 -59.9(2) . . . . ?
C20 C18 C25 C26 117.7(2) . . . . ?
C20 C21 C22 C23 -1.7(3) . . . . ?
C21 C22 C23 C24 4.1(3) . . . . ?
C22 C23 C24 N4 -0.4(3) . . . . ?
C24 N4 C20 C18 -168.46(18) . . . . ?
C24 N4 C20 C21 8.1(3) . . . . ?
C25 N5 C29 C28 3.5(3) . . . . ?
C25 C18 C20 N4 52.6(2) . . . . ?
C25 C18 C20 C21 -123.9(2) . . . . ?
C25 C26 C27 C28 1.5(3) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
C27 C28 C29 N5 -1.5(3) . . . . ?
C29 N5 C25 C18 174.77(17) . . . . ?
C29 N5 C25 C26 -2.9(3) . . . . ?

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

data_berry750
_database_code_depnum_ccdc_archive 'CCDC 2010325'
loop_
_audit_author_name
_audit_author_address
'Sungho V. Park'
;University of Wisconsin, Madison
United States of America
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2018-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
spark387@wisc.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Cl4.69 Sb, 0.69(Cl), C29 H25 Cl N5 Ru, 2(C3 H6 O)'
_chemical_formula_sum            'C35 H37 Cl6.39 N5 O2 Ru Sb'
_chemical_formula_weight         1009.04
_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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   23.348(7)
_cell_length_b                   13.355(4)
_cell_length_c                   12.292(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3833(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.148
_cell_measurement_theta_min      2.252
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2007
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            70231
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.150
_diffrn_reflns_theta_min         1.744
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3943
_reflns_number_total             4428
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.159
_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)+(0.0221P)²+20.1460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C20 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C20A \\sim C21A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C19A)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C20A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uiso(Cl3A) = Uiso(Cl3B) = Uiso(Cl4A) = Uiso(Cl4B)
3. Same fragment restrains
{O1, C16, C17, C18} sigma for 1-2: 0.01, 1-3: 0.02
as
{O2, C19, C20, C21}
{O1, C16, C17, C18} sigma for 1-2: 0.01, 1-3: 0.02
as
{O2A, C19A, C20A, C21A}
4. Others
 1*[Sof(Cl3)+Sof(Cl4)+Sof(Cl5)+Sof(Cl6)]+1.333333*[Sof(Cl3A)+Sof(Cl4A)+
 Sof(Cl3B)+Sof(Cl4B)]=1 with esd of 0
 Sof(Cl3)=Sof(Cl5)=Sof(Cl6)=0.5*FVAR(2)
 Sof(Cl4)=FVAR(1)
 Sof(Cl3A)=Sof(Cl4A)=Sof(Cl3B)=Sof(Cl4B)=0.5*FVAR(3)
 Sof(O2A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(C21A)=
 Sof(H21D)=Sof(H21E)=Sof(H21F)=0.5*(1-FVAR(4))
 Sof(O2)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=0.5*FVAR(4)
 Fixed Sof: O1(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C17(0.5) C18(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C19A(H19D,H19E,H19F), C21A(H21D,H21E,H21F)
;
_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
Sb1 Sb 0.49436(2) 0.250000 0.18249(4) 0.02771(12) Uani 1 2 d S T P . .
Cl2 Cl 0.39419(6) 0.250000 0.16590(13) 0.0322(3) Uani 1 2 d S T P A .
Cl3 Cl 0.48552(11) 0.250000 0.36863(19) 0.0346(5) Uani 0.695(2) 2 d S T P A 1
Cl4 Cl 0.49370(7) 0.42697(13) 0.17416(17) 0.0421(5) Uani 0.695(2) 1 d . . . A 1
Cl5 Cl 0.58636(13) 0.250000 0.2085(2) 0.0511(7) Uani 0.695(2) 2 d S T P A 1
Cl6 Cl 0.49857(14) 0.750000 0.0112(2) 0.0629(10) Uani 0.695(2) 2 d S T P A 1
Cl3A Cl 0.4911(5) 0.3204(10) 0.3283(11) 0.0507(15) Uiso 0.1144(8) 1 d . . . A
-1
Cl4A Cl 0.5060(5) 0.3978(10) 0.0997(12) 0.0507(15) Uiso 0.1144(8) 1 d . . . A
-1
Cl3B Cl 0.4969(5) 0.3808(10) 0.2680(11) 0.0507(15) Uiso 0.1144(8) 1 d . . . A
-2
Cl4B Cl 0.5132(5) 0.3524(10) 0.0393(11) 0.0507(15) Uiso 0.1144(8) 1 d . . . A
-2
Ru1 Ru 0.28544(2) 0.750000 0.42224(3) 0.01422(10) Uani 1 2 d S T P . .
Cl1 Cl 0.25852(6) 0.750000 0.61235(10) 0.0182(3) Uani 1 2 d S T P . .
N1 N 0.30966(19) 0.750000 0.2643(4) 0.0200(9) Uani 1 2 d S T P . .
N2 N 0.34205(13) 0.6325(2) 0.4489(2) 0.0185(6) Uani 1 1 d . . . . .
N3 N 0.22922(13) 0.6343(2) 0.3879(2) 0.0177(6) Uani 1 1 d . . . . .
C1 C 0.31798(17) 0.6623(3) 0.2113(3) 0.0254(9) Uani 1 1 d . . . . .
C2 C 0.3374(2) 0.6614(4) 0.1040(3) 0.0363(11) Uani 1 1 d . . . . .
H2 H 0.343476 0.599541 0.067657 0.044 Uiso 1 1 calc R . . . .
C3 C 0.3476(3) 0.750000 0.0509(5) 0.0428(18) Uani 1 2 d S T P . .
H3 H 0.361505 0.750001 -0.021683 0.051 Uiso 1 2 calc RS T P . .
C4 C 0.30699(18) 0.5656(3) 0.2738(3) 0.0247(8) Uani 1 1 d . . . . .
C5 C 0.3173(2) 0.4757(4) 0.1991(4) 0.0354(11) Uani 1 1 d . . . . .
H5A H 0.292075 0.480372 0.135569 0.053 Uiso 1 1 calc GR . . . .
H5B H 0.309174 0.413675 0.238735 0.053 Uiso 1 1 calc GR . . . .
H5C H 0.357341 0.475530 0.174992 0.053 Uiso 1 1 calc GR . . . .
C6 C 0.24478(17) 0.5627(3) 0.3157(3) 0.0209(8) Uani 1 1 d . . . . .
C7 C 0.20660(19) 0.4881(3) 0.2845(3) 0.0301(9) Uani 1 1 d . . . . .
H7 H 0.217876 0.439145 0.232603 0.036 Uiso 1 1 calc R . . . .
C8 C 0.1524(2) 0.4851(4) 0.3288(3) 0.0326(10) Uani 1 1 d . . . . .
H8 H 0.125786 0.435364 0.306550 0.039 Uiso 1 1 calc R . . . .
C9 C 0.13739(18) 0.5551(3) 0.4057(3) 0.0291(9) Uani 1 1 d . . . . .
H9 H 0.100688 0.553691 0.439003 0.035 Uiso 1 1 calc R . . . .
C10 C 0.17709(17) 0.6277(3) 0.4333(3) 0.0223(8) Uani 1 1 d . . . . .
H10 H 0.166893 0.675469 0.487172 0.027 Uiso 1 1 calc R . . . .
C11 C 0.34707(17) 0.5599(3) 0.3730(3) 0.0240(8) Uani 1 1 d . . . . .
C12 C 0.38628(19) 0.4820(4) 0.3855(4) 0.0345(10) Uani 1 1 d . . . . .
H12 H 0.389991 0.432455 0.330458 0.041 Uiso 1 1 calc R . . . .
C13 C 0.41971(19) 0.4769(4) 0.4780(4) 0.0352(11) Uani 1 1 d . . . . .
H13 H 0.446763 0.424426 0.486909 0.042 Uiso 1 1 calc R . . . .
C14 C 0.41323(17) 0.5493(3) 0.5572(3) 0.0249(8) Uani 1 1 d . . . . .
H14 H 0.435425 0.547204 0.621977 0.030 Uiso 1 1 calc R . . . .
C15 C 0.37390(16) 0.6244(3) 0.5403(3) 0.0196(7) Uani 1 1 d . . . . .
H15 H 0.368851 0.673162 0.595821 0.024 Uiso 1 1 calc R . . . .
O1 O 0.2800(3) 0.4049(6) 0.5223(6) 0.052(2) Uani 0.5 1 d D . . B -1
C16 C 0.2908(5) 0.263(2) 0.4198(8) 0.053(5) Uani 0.5 1 d D . . B -1
H16A H 0.261372 0.293623 0.373843 0.079 Uiso 0.5 1 calc GR . . B -1
H16B H 0.278960 0.194724 0.439322 0.079 Uiso 0.5 1 calc GR . . B -1
H16C H 0.327109 0.260154 0.379893 0.079 Uiso 0.5 1 calc GR . . B -1
C17 C 0.2980(5) 0.3211(8) 0.5167(9) 0.047(3) Uani 0.5 1 d D . . B -1
C18 C 0.3292(6) 0.2759(8) 0.6102(9) 0.061(4) Uani 0.5 1 d D . . B -1
H18A H 0.365431 0.247365 0.584758 0.091 Uiso 0.5 1 calc GR . . B -1
H18B H 0.305646 0.223020 0.642678 0.091 Uiso 0.5 1 calc GR . . B -1
H18C H 0.336916 0.327700 0.664743 0.091 Uiso 0.5 1 calc GR . . B -1
O2 O 0.5123(9) 0.738(3) 0.4375(16) 0.135(11) Uani 0.288(9) 1 d D U . C -1
C19 C 0.5111(15) 0.6498(16) 0.277(2) 0.068(7) Uani 0.288(9) 1 d D U . C -1
H19A H 0.551825 0.647714 0.257425 0.102 Uiso 0.288(9) 1 calc GR . . C -1
H19B H 0.487968 0.653430 0.210530 0.102 Uiso 0.288(9) 1 calc GR . . C -1
H19C H 0.501082 0.589201 0.317577 0.102 Uiso 0.288(9) 1 calc GR . . C -1
C20 C 0.5002(11) 0.7362(19) 0.3429(17) 0.081(8) Uani 0.288(9) 1 d D U . C -1
C21 C 0.4759(16) 0.8270(19) 0.290(3) 0.092(9) Uani 0.288(9) 1 d D U . C -1
H21A H 0.450120 0.861128 0.340767 0.139 Uiso 0.288(9) 1 calc GR . . C -1
H21B H 0.454452 0.807328 0.224729 0.139 Uiso 0.288(9) 1 calc GR . . C -1
H21C H 0.507023 0.872402 0.269229 0.139 Uiso 0.288(9) 1 calc GR . . C -1
O2A O 0.5512(10) 0.828(2) 0.315(3) 0.101(11) Uani 0.212(9) 1 d D U . C -2
C19A C 0.4553(8) 0.790(2) 0.307(3) 0.053(8) Uani 0.212(9) 1 d D U . C -2
H19D H 0.450733 0.860333 0.326445 0.080 Uiso 0.212(9) 1 calc GR . . C -2
H19E H 0.439934 0.747774 0.366108 0.080 Uiso 0.212(9) 1 calc GR . . C -2
H19F H 0.434432 0.775489 0.239881 0.080 Uiso 0.212(9) 1 calc GR . . C -2
C20A C 0.5147(7) 0.7676(18) 0.2924(19) 0.045(7) Uani 0.212(9) 1 d D U . C -2
C21A C 0.5300(17) 0.683(3) 0.219(4) 0.100(10) Uani 0.212(9) 1 d D U . C -2
H21D H 0.495080 0.646735 0.197692 0.150 Uiso 0.212(9) 1 calc GR . . C -2
H21E H 0.555820 0.636632 0.257011 0.150 Uiso 0.212(9) 1 calc GR . . C -2
H21F H 0.549032 0.708553 0.153681 0.150 Uiso 0.212(9) 1 calc GR . . C -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl2 2.3476(17) . ?
Sb1 Cl3 2.297(2) . ?
Sb1 Cl4 2.3658(18) . ?
Sb1 Cl4 2.3658(18) 7_565 ?
Sb1 Cl5 2.172(3) . ?
Sb1 Cl6 2.386(3) 5_665 ?
Sb1 Cl3A 2.025(13) . ?
Sb1 Cl4A 2.237(13) . ?
Sb1 Cl3B 2.040(13) . ?
Sb1 Cl4B 2.272(13) . ?
Cl3 Cl3A 1.071(14) . ?
Cl4 Cl3A 2.370(14) . ?
Cl4 Cl4A 1.035(14) . ?
Ru1 Cl1 2.4200(14) . ?
Ru1 N1 2.023(4) . ?
Ru1 N2 2.078(3) . ?
Ru1 N2 2.078(3) 7_575 ?
Ru1 N3 2.071(3) 7_575 ?
Ru1 N3 2.071(3) . ?
N1 C1 1.354(5) 7_575 ?
N1 C1 1.354(5) . ?
N2 C11 1.351(5) . ?
N2 C15 1.353(5) . ?
N3 C6 1.355(5) . ?
N3 C10 1.342(5) . ?
C1 C2 1.395(6) . ?
C1 C4 1.524(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.531(5) . ?
C4 C6 1.541(6) . ?
C4 C11 1.539(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.391(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(5) . ?
C15 H15 0.9500 . ?
O1 C17 1.198(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.433(17) . ?
C17 C18 1.488(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O2 C20 1.198(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.433(18) . ?
C20 C21 1.490(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O2A C20A 1.202(14) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C19A C20A 1.430(18) . ?
C20A C21A 1.494(17) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 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
Cl2 Sb1 Cl4 89.41(4) . 7_565 ?
Cl2 Sb1 Cl4 89.41(4) . . ?
Cl2 Sb1 Cl6 88.98(9) . 5_665 ?
Cl3 Sb1 Cl2 89.83(8) . . ?
Cl3 Sb1 Cl4 92.44(5) . 7_565 ?
Cl3 Sb1 Cl4 92.44(5) . . ?
Cl3 Sb1 Cl6 178.81(10) . 5_665 ?
Cl4 Sb1 Cl4 174.98(10) . 7_565 ?
Cl4 Sb1 Cl6 87.55(5) 7_565 5_665 ?
Cl4 Sb1 Cl6 87.55(5) . 5_665 ?
Cl5 Sb1 Cl2 176.52(9) . . ?
Cl5 Sb1 Cl3 86.69(10) . . ?
Cl5 Sb1 Cl4 90.73(4) . . ?
Cl5 Sb1 Cl4 90.73(4) . 7_565 ?
Cl5 Sb1 Cl6 94.50(11) . 5_665 ?
Cl5 Sb1 Cl4A 87.0(3) . . ?
Cl3A Sb1 Cl2 92.3(4) . . ?
Cl3A Sb1 Cl3 27.8(4) . . ?
Cl3A Sb1 Cl4 120.1(4) . 7_565 ?
Cl3A Sb1 Cl4 64.8(4) . . ?
Cl3A Sb1 Cl5 84.7(4) . . ?
Cl3A Sb1 Cl6 152.3(4) . 5_665 ?
Cl3A Sb1 Cl4A 89.9(5) . . ?
Cl4A Sb1 Cl2 94.7(3) . . ?
Cl4A Sb1 Cl3 117.6(4) . . ?
Cl4A Sb1 Cl4 149.6(4) . 7_565 ?
Cl4A Sb1 Cl4 25.8(4) . . ?
Cl4A Sb1 Cl6 62.5(4) . 5_665 ?
Cl3B Sb1 Cl2 94.2(4) . . ?
Cl3B Sb1 Cl4B 83.0(5) . . ?
Cl4B Sb1 Cl2 97.2(3) . . ?
Cl3A Cl3 Sb1 61.8(7) . . ?
Sb1 Cl4 Cl3A 50.6(3) . . ?
Cl4A Cl4 Sb1 70.2(8) . . ?
Cl4A Cl4 Cl3A 119.2(8) . . ?
Sb1 Cl3A Cl4 64.6(4) . . ?
Cl3 Cl3A Sb1 90.4(8) . . ?
Cl3 Cl3A Cl4 154.2(10) . . ?
Cl4 Cl4A Sb1 84.0(8) . . ?
N1 Ru1 Cl1 178.82(13) . . ?
N1 Ru1 N2 88.48(12) . . ?
N1 Ru1 N2 88.48(12) . 7_575 ?
N1 Ru1 N3 88.94(12) . . ?
N1 Ru1 N3 88.94(12) . 7_575 ?
N2 Ru1 Cl1 90.75(9) 7_575 . ?
N2 Ru1 Cl1 90.75(9) . . ?
N2 Ru1 N2 98.11(17) 7_575 . ?
N3 Ru1 Cl1 91.84(9) . . ?
N3 Ru1 Cl1 91.84(9) 7_575 . ?
N3 Ru1 N2 82.63(12) 7_575 7_575 ?
N3 Ru1 N2 177.29(12) . 7_575 ?
N3 Ru1 N2 82.63(12) . . ?
N3 Ru1 N2 177.29(12) 7_575 . ?
N3 Ru1 N3 96.51(17) . 7_575 ?
C1 N1 Ru1 120.1(2) . . ?
C1 N1 Ru1 120.1(2) 7_575 . ?
C1 N1 C1 119.8(5) 7_575 . ?
C11 N2 Ru1 119.3(3) . . ?
C11 N2 C15 118.0(3) . . ?
C15 N2 Ru1 122.7(3) . . ?
C6 N3 Ru1 119.4(3) . . ?
C10 N3 Ru1 122.6(3) . . ?
C10 N3 C6 118.0(3) . . ?
N1 C1 C2 120.5(4) . . ?
N1 C1 C4 117.8(3) . . ?
C2 C1 C4 121.6(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C2 119.2(6) . 7_575 ?
C2 C3 H3 120.4 7_575 . ?
C2 C3 H3 120.4 . . ?
C1 C4 C5 109.6(3) . . ?
C1 C4 C6 110.4(3) . . ?
C1 C4 C11 109.8(3) . . ?
C5 C4 C6 109.2(4) . . ?
C5 C4 C11 109.9(3) . . ?
C11 C4 C6 107.9(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C4 117.0(3) . . ?
N3 C6 C7 121.0(4) . . ?
C7 C6 C4 122.0(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.3(4) . . ?
C10 C9 H9 120.8 . . ?
N3 C10 C9 123.5(4) . . ?
N3 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N2 C11 C4 117.3(3) . . ?
N2 C11 C12 121.1(4) . . ?
C12 C11 C4 121.6(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.5(4) . . ?
C15 C14 H14 120.8 . . ?
N2 C15 C14 123.4(4) . . ?
N2 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
O1 C17 C16 120.9(13) . . ?
O1 C17 C18 120.4(10) . . ?
C16 C17 C18 118.7(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
O2 C20 C19 121.6(18) . . ?
O2 C20 C21 119.9(17) . . ?
C19 C20 C21 118.4(15) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C20A C19A H19D 109.5 . . ?
C20A C19A H19E 109.5 . . ?
C20A C19A H19F 109.5 . . ?
O2A C20A C19A 121.4(17) . . ?
O2A C20A C21A 118.5(16) . . ?
C19A C20A C21A 117.7(16) . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 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
Sb1 Cl3 Cl3A Cl4 13.3(18) . . . . ?
Cl3A Cl4 Cl4A Sb1 13.0(7) . . . . ?
Ru1 N1 C1 C2 -176.9(3) . . . . ?
Ru1 N1 C1 C4 1.6(5) . . . . ?
Ru1 N2 C11 C4 -3.9(5) . . . . ?
Ru1 N2 C11 C12 177.3(3) . . . . ?
Ru1 N2 C15 C14 -177.3(3) . . . . ?
Ru1 N3 C6 C4 7.1(4) . . . . ?
Ru1 N3 C6 C7 -175.1(3) . . . . ?
Ru1 N3 C10 C9 175.2(3) . . . . ?
N1 C1 C2 C3 -0.7(7) . . . . ?
N1 C1 C4 C5 178.6(4) . . . . ?
N1 C1 C4 C6 58.2(5) . . . . ?
N1 C1 C4 C11 -60.6(5) . . . . ?
N2 C11 C12 C13 1.7(7) . . . . ?
N3 C6 C7 C8 -1.3(6) . . . . ?
C1 N1 C1 C2 2.7(8) 7_575 . . . ?
C1 N1 C1 C4 -178.9(3) 7_575 . . . ?
C1 C2 C3 C2 -1.3(10) . . . 7_575 ?
C1 C4 C6 N3 -62.8(4) . . . . ?
C1 C4 C6 C7 119.5(4) . . . . ?
C1 C4 C11 N2 61.3(5) . . . . ?
C1 C4 C11 C12 -119.9(4) . . . . ?
C2 C1 C4 C5 -3.0(5) . . . . ?
C2 C1 C4 C6 -123.3(4) . . . . ?
C2 C1 C4 C11 117.8(4) . . . . ?
C4 C1 C2 C3 -179.1(5) . . . . ?
C4 C6 C7 C8 176.3(4) . . . . ?
C4 C11 C12 C13 -177.1(4) . . . . ?
C5 C4 C6 N3 176.6(3) . . . . ?
C5 C4 C6 C7 -1.1(5) . . . . ?
C5 C4 C11 N2 -178.1(4) . . . . ?
C5 C4 C11 C12 0.7(6) . . . . ?
C6 N3 C10 C9 -3.8(6) . . . . ?
C6 C4 C11 N2 -59.1(5) . . . . ?
C6 C4 C11 C12 119.7(4) . . . . ?
C6 C7 C8 C9 -1.5(6) . . . . ?
C7 C8 C9 C10 1.7(6) . . . . ?
C8 C9 C10 N3 0.9(6) . . . . ?
C10 N3 C6 C4 -173.8(3) . . . . ?
C10 N3 C6 C7 3.9(5) . . . . ?
C11 N2 C15 C14 3.7(6) . . . . ?
C11 C4 C6 N3 57.2(4) . . . . ?
C11 C4 C6 C7 -120.5(4) . . . . ?
C11 C12 C13 C14 0.5(8) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C13 C14 C15 N2 -1.5(6) . . . . ?
C15 N2 C11 C4 175.1(3) . . . . ?
C15 N2 C11 C12 -3.7(6) . . . . ?

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

data_berry933
_database_code_depnum_ccdc_archive 'CCDC 2010327'
loop_
_audit_author_name
_audit_author_address
'Sungho V. Park'
;University of Wisconsin, Madison
United States of America
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
spark387@wisc.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C29 H25 F2 N5 O2 P Ru, 0.84(F2 O2 P), 0.25(F3.91 P0.65), 0.5(C3 H6 O)'
_chemical_formula_sum            'C30.50 H28 F4.65 N5 O4.18 P2 Ru'
_chemical_formula_weight         782.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.390(4)
_cell_length_b                   16.353(5)
_cell_length_c                   20.162(6)
_cell_angle_alpha                99.440(12)
_cell_angle_beta                 94.919(12)
_cell_angle_gamma                109.589(19)
_cell_volume                     3450.0(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4575
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.569
_cell_measurement_theta_min      2.171
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1581
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1337
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74964
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         1.036
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7676
_reflns_number_total             14156
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.813
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         14156
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.1633
_refine_ls_R_factor_gt           0.0882
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1610P)²+12.0100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.3014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-O2 = P1-O2A = P2-O4 = P2-O4A
 1.41602 with sigma of 0.01
 P1-F1A = P1-F2 = P2-F3 = P2-F4A
 1.67967 with sigma of 0.01
 P1-F1 = P1-F2A = P2-F3A = P2-F4
 1.54943 with sigma of 0.01
 P4-F7 = P4-F8 = P4-F8A = P4-F9 = P4-F9A
 1.56588 with sigma of 0.01
 F7-F8 = F7-F8A = F7-F9 = F7-F9A = F8-F9 = F8A-F9A
 2.17952 with sigma of 0.015
 P3-O5 = P3-O6
 1.465 with sigma of 0.005
 P3-F5 = P3-F6
 1.527 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim O2 \\sim F1A \\sim F2A \\sim O2A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
P2 \\sim F3 \\sim F4 \\sim O4 \\sim F3A \\sim F4A \\sim O4A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
P3A \\sim F5A \\sim F6A \\sim O5A \\sim O6A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O7 \\sim C64 \\sim C65 \\sim C66: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O7A \\sim C64A \\sim C65A \\sim C66A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
O7B \\sim C64B \\sim C65B \\sim C66B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
P3 \\sim F5 \\sim F6 \\sim O5 \\sim O6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
P3B \\sim F5B \\sim F6B \\sim O5B \\sim O6B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(P4) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim
Ueq, Uanis(F9A) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C66A) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uiso(O7C) = Uiso(C64C) = Uiso(C65C) = Uiso(C66C)
4. Same fragment restrains
{P3, F5, F6, O5, O6} sigma for 1-2: 0.005, 1-3: 0.01
as
{P3A, F5A, F6A, O5A, O6A}
{P3, F5, F6, O5, O6} sigma for 1-2: 0.005, 1-3: 0.01
as
{P3B, F5B, F6B, O5B, O6B}
5. Others
 1*[Sof(P3)+Sof(F5)+Sof(F6)+Sof(O5)+Sof(O6)]+1*[Sof(P3A)+Sof(F5A)+Sof(F6A)+
 Sof(O5A)+Sof(O6A)]+1*[Sof(P3B)+Sof(F5B)+Sof(F6B)+Sof(O5B)+Sof(O6B)]+0.5*
 [Sof(P4)+Sof(F7)]=2 with esd of 0
 1*[Sof(P4)+Sof(F7)]-1*[Sof(F8)+Sof(F9)]-1*[Sof(F8A)+Sof(F9A)]=0 with esd of 0
 1*[Sof(O7)+Sof(C64)+Sof(H64A)+Sof(H64B)+Sof(H64C)+Sof(C65)+Sof(C66)+Sof(H66A)+
 Sof(H66B)+Sof(H66C)]+1*[Sof(O7A)+Sof(C64A)+Sof(H64D)+Sof(H64E)+Sof(H64F)+
 Sof(C65A)+Sof(C66A)+Sof(H66D)+Sof(H66E)+Sof(H66F)]+1*[Sof(O7B)+Sof(C64B)+
 Sof(H64G)+Sof(H64H)+Sof(H64I)+Sof(C65B)+Sof(C66B)+Sof(H66G)+Sof(H66H)+
 Sof(H66I)]+1*[Sof(O7C)+Sof(C64C)+Sof(H64J)+Sof(H64K)+Sof(H64L)+Sof(C65C)+
 Sof(C66C)+Sof(H66J)+Sof(H66K)+Sof(H66L)]=1 with esd of 0
 Sof(F1A)=Sof(F2A)=Sof(O2A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(O2)=FVAR(1)
 Sof(F3A)=Sof(F4A)=Sof(O4A)=1-FVAR(2)
 Sof(F3)=Sof(F4)=Sof(O4)=FVAR(2)
 Sof(P3)=Sof(F5)=Sof(F6)=Sof(O5)=Sof(O6)=FVAR(3)
 Sof(P3A)=Sof(F5A)=Sof(F6A)=Sof(O5A)=Sof(O6A)=FVAR(4)
 Sof(P3B)=Sof(F5B)=Sof(F6B)=Sof(O5B)=Sof(O6B)=FVAR(5)
 Sof(P4)=0.5*FVAR(7)
 Sof(F7)=FVAR(6)
 Sof(F8)=Sof(F9)=FVAR(7)
 Sof(F8A)=Sof(F9A)=FVAR(8)
 Sof(O7)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(C66)=Sof(H66A)=
 Sof(H66B)=Sof(H66C)=FVAR(9)
 Sof(O7A)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C65A)=Sof(C66A)=
 Sof(H66D)=Sof(H66E)=Sof(H66F)=FVAR(10)
 Sof(O7B)=Sof(C64B)=Sof(H64G)=Sof(H64H)=Sof(H64I)=Sof(C65B)=Sof(C66B)=
 Sof(H66G)=Sof(H66H)=Sof(H66I)=FVAR(11)
 Sof(O7C)=Sof(C64C)=Sof(H64J)=Sof(H64K)=Sof(H64L)=Sof(C65C)=Sof(C66C)=
 Sof(H66J)=Sof(H66K)=Sof(H66L)=FVAR(12)
6.a Free rotating group:
 O7(C64,C65,C66), O7A(C64A,C65A,C66A), O7B(C64B,C65B,C66B), O7C(C64C,C65C,C66C)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C38(H38),
 C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C50(H50),
  C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58)
6.c Idealised Me refined with riding coordinates:
 C64A(H64D,H64E,H64F), C66B(H66G,H66H,H66I), C64C(H64J,H64K,H64L)
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C36(H36A,H36B,H36C), C48(H48A,H48B,
 H48C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C66A(H66D,H66E,H66F),
 C64B(H64G,H64H,H64I), C66C(H66J,H66K,H66L)
;
_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 0.51445(7) 0.40900(6) 0.17172(4) 0.0374(2) Uani 1 1 d . . . . .
P1 P 0.8196(3) 0.4111(3) 0.21942(19) 0.0725(10) Uani 1 1 d D U . . .
O1 O 0.6991(6) 0.4215(5) 0.2124(4) 0.0501(18) Uani 1 1 d . . . . .
F1 F 0.8251(18) 0.3569(13) 0.1499(7) 0.083(5) Uani 0.602(15) 1 d D U . A 1
F2 F 0.8072(16) 0.3414(13) 0.2731(9) 0.132(6) Uani 0.602(15) 1 d D U . A 1
O2 O 0.9343(11) 0.4837(10) 0.2448(8) 0.068(4) Uani 0.602(15) 1 d D U . A 1
F1A F 0.9197(17) 0.5090(11) 0.2092(12) 0.078(5) Uani 0.398(15) 1 d D U . A 2
F2A F 0.847(3) 0.3386(19) 0.1713(12) 0.084(7) Uani 0.398(15) 1 d D U . A 2
O2A O 0.884(2) 0.408(2) 0.2818(10) 0.089(6) Uani 0.398(15) 1 d D U . A 2
N1 N 0.3401(7) 0.4012(6) 0.1372(4) 0.0417(19) Uani 1 1 d . . . . .
N2 N 0.5584(8) 0.4075(6) 0.0737(4) 0.049(2) Uani 1 1 d . . . . .
N3 N 0.4579(8) 0.2734(6) 0.1392(4) 0.047(2) Uani 1 1 d . . . . .
N4 N 0.4657(6) 0.4085(5) 0.2676(4) 0.0329(17) Uani 1 1 d . . . . .
N5 N 0.5649(7) 0.5437(6) 0.2022(4) 0.0397(19) Uani 1 1 d . . . . .
C1 C 0.2767(10) 0.3472(8) 0.0771(5) 0.048(3) Uani 1 1 d . . . . .
C2 C 0.1587(10) 0.3422(8) 0.0528(6) 0.057(3) Uani 1 1 d . . . . .
H2 H 0.117474 0.305393 0.009847 0.068 Uiso 1 1 calc R . . . .
C3 C 0.0979(10) 0.3906(8) 0.0904(6) 0.057(3) Uani 1 1 d . . . . .
H3 H 0.014388 0.385894 0.074695 0.068 Uiso 1 1 calc R . . . .
C4 C 0.1628(9) 0.4450(7) 0.1509(5) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.125134 0.480207 0.177399 0.051 Uiso 1 1 calc R . . . .
C5 C 0.2828(8) 0.4489(7) 0.1735(5) 0.039(2) Uani 1 1 d . . . . .
C6 C 0.3470(11) 0.2945(8) 0.0380(5) 0.058(3) Uani 1 1 d . . . . .
C7 C 0.2615(12) 0.2402(7) -0.0276(6) 0.081(4) Uani 1 1 d . . . . .
H7A H 0.182699 0.200504 -0.017048 0.121 Uiso 1 1 calc GR . . . .
H7B H 0.303670 0.204943 -0.053296 0.121 Uiso 1 1 calc GR . . . .
H7C H 0.243057 0.279986 -0.054909 0.121 Uiso 1 1 calc GR . . . .
C8 C 0.4710(11) 0.3538(9) 0.0222(5) 0.058(3) Uani 1 1 d . . . . .
C9 C 0.4971(13) 0.3496(10) -0.0448(7) 0.079(4) Uani 1 1 d . . . . .
H9 H 0.433201 0.314135 -0.081734 0.095 Uiso 1 1 calc R . . . .
C10 C 0.6156(16) 0.3971(11) -0.0571(7) 0.088(5) Uani 1 1 d . . . . .
H10 H 0.634662 0.392872 -0.102190 0.106 Uiso 1 1 calc R . . . .
C11 C 0.7057(13) 0.4505(10) -0.0035(7) 0.072(4) Uani 1 1 d . . . . .
H11 H 0.788127 0.484523 -0.009916 0.087 Uiso 1 1 calc R . . . .
C12 C 0.6703(11) 0.4521(7) 0.0596(5) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.732284 0.488834 0.096966 0.067 Uiso 1 1 calc R . . . .
C13 C 0.3774(11) 0.2338(8) 0.0819(6) 0.055(3) Uani 1 1 d . . . . .
C14 C 0.3245(14) 0.1412(10) 0.0628(7) 0.074(4) Uani 1 1 d . . . . .
H14 H 0.264744 0.113941 0.022550 0.088 Uiso 1 1 calc R . . . .
C15 C 0.3603(16) 0.0887(10) 0.1036(9) 0.093(5) Uani 1 1 d . . . . .
H15 H 0.322924 0.025875 0.092212 0.112 Uiso 1 1 calc R . . . .
C16 C 0.4494(14) 0.1299(8) 0.1595(7) 0.072(4) Uani 1 1 d . . . . .
H16 H 0.477273 0.096303 0.187288 0.087 Uiso 1 1 calc R . . . .
C17 C 0.4981(11) 0.2205(7) 0.1749(5) 0.058(3) Uani 1 1 d . . . . .
H17 H 0.563646 0.248578 0.212535 0.069 Uiso 1 1 calc R . . . .
C18 C 0.3572(9) 0.5105(7) 0.2429(5) 0.041(2) Uani 1 1 d . . . . .
C19 C 0.2779(9) 0.5603(7) 0.2768(5) 0.047(3) Uani 1 1 d . . . . .
H19A H 0.256223 0.595699 0.246274 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.326331 0.599456 0.319584 0.070 Uiso 1 1 calc GR . . . .
H19C H 0.200391 0.517431 0.285978 0.070 Uiso 1 1 calc GR . . . .
C20 C 0.3915(8) 0.4529(7) 0.2897(5) 0.039(2) Uani 1 1 d . . . . .
C21 C 0.3529(10) 0.4520(8) 0.3532(5) 0.048(3) Uani 1 1 d . . . . .
H21 H 0.301310 0.484643 0.367601 0.058 Uiso 1 1 calc R . . . .
C22 C 0.3896(9) 0.4036(7) 0.3954(5) 0.047(3) Uani 1 1 d . . . . .
H22 H 0.361244 0.400252 0.438200 0.057 Uiso 1 1 calc R . . . .
C23 C 0.4692(9) 0.3599(7) 0.3733(5) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.497525 0.326278 0.400795 0.055 Uiso 1 1 calc R . . . .
C24 C 0.5059(9) 0.3667(6) 0.3107(4) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.564207 0.339501 0.297177 0.047 Uiso 1 1 calc R . . . .
C25 C 0.4834(9) 0.5775(7) 0.2303(5) 0.039(2) Uani 1 1 d . . . . .
C26 C 0.5111(10) 0.6683(7) 0.2495(5) 0.050(3) Uani 1 1 d . . . . .
H26 H 0.450361 0.690064 0.267455 0.060 Uiso 1 1 calc R . . . .
C27 C 0.6267(11) 0.7268(9) 0.2424(6) 0.060(3) Uani 1 1 d . . . . .
H27 H 0.646826 0.789091 0.254778 0.072 Uiso 1 1 calc R . . . .
C28 C 0.7139(11) 0.6912(8) 0.2163(6) 0.061(3) Uani 1 1 d . . . . .
H28 H 0.795176 0.728816 0.211120 0.073 Uiso 1 1 calc R . . . .
C29 C 0.6796(9) 0.6035(7) 0.1989(4) 0.046(3) Uani 1 1 d . . . . .
H29 H 0.740645 0.580698 0.182821 0.055 Uiso 1 1 calc R . . . .
Ru2 Ru 0.02089(7) 0.23336(5) 0.43743(4) 0.0315(2) Uani 1 1 d . . . . .
P2 P -0.2833(4) 0.2167(4) 0.3720(3) 0.1038(16) Uani 1 1 d D U . . .
O3 O -0.1632(6) 0.2165(5) 0.3941(4) 0.055(2) Uani 1 1 d . . . . .
F3 F -0.2601(13) 0.3167(10) 0.3531(9) 0.113(5) Uani 0.608(13) 1 d D U . B 1
F4 F -0.3683(17) 0.2232(18) 0.4267(10) 0.146(6) Uani 0.608(13) 1 d D U . B 1
O4 O -0.3861(19) 0.1483(14) 0.3304(12) 0.154(6) Uani 0.608(13) 1 d D U . B 1
F3A F -0.313(2) 0.263(2) 0.4394(11) 0.125(7) Uani 0.392(13) 1 d D U . B 2
F4A F -0.390(2) 0.1244(18) 0.3866(19) 0.157(7) Uani 0.392(13) 1 d D U . B 2
O4A O -0.318(3) 0.233(3) 0.3076(12) 0.126(7) Uani 0.392(13) 1 d D U . B 2
N6 N 0.1939(7) 0.2470(5) 0.4789(3) 0.0304(16) Uani 1 1 d . . . . .
N7 N 0.0751(7) 0.3703(5) 0.4556(4) 0.0359(18) Uani 1 1 d . . . . .
N8 N -0.0274(7) 0.2493(5) 0.5337(4) 0.0370(18) Uani 1 1 d . . . . .
N9 N -0.0245(7) 0.0961(5) 0.4181(4) 0.0376(18) Uani 1 1 d . . . . .
N10 N 0.0728(7) 0.2183(5) 0.3417(4) 0.0378(18) Uani 1 1 d . . . . .
C30 C 0.2505(9) 0.3067(6) 0.5363(5) 0.037(2) Uani 1 1 d . . . . .
C31 C 0.3681(9) 0.3129(7) 0.5681(5) 0.044(2) Uani 1 1 d . . . . .
H31 H 0.406456 0.354502 0.609476 0.053 Uiso 1 1 calc R . . . .
C32 C 0.4275(10) 0.2594(7) 0.5399(6) 0.050(3) Uani 1 1 d . . . . .
H32 H 0.507742 0.263698 0.561040 0.060 Uiso 1 1 calc R . . . .
C33 C 0.3702(9) 0.1995(7) 0.4807(5) 0.046(3) Uani 1 1 d . . . . .
H33 H 0.410379 0.161324 0.460684 0.055 Uiso 1 1 calc R . . . .
C34 C 0.2542(8) 0.1942(6) 0.4497(5) 0.034(2) Uani 1 1 d . . . . .
C35 C 0.1820(9) 0.3679(6) 0.5669(5) 0.040(2) Uani 1 1 d . . . . .
C36 C 0.2664(10) 0.4338(7) 0.6312(5) 0.054(3) Uani 1 1 d . . . . .
H36A H 0.284985 0.400733 0.664494 0.080 Uiso 1 1 calc GR . . . .
H36B H 0.222231 0.471777 0.651048 0.080 Uiso 1 1 calc GR . . . .
H36C H 0.345359 0.470711 0.618735 0.080 Uiso 1 1 calc GR . . . .
C37 C 0.1535(9) 0.4188(6) 0.5135(5) 0.041(2) Uani 1 1 d . . . . .
C38 C 0.2036(11) 0.5113(7) 0.5253(6) 0.054(3) Uani 1 1 d . . . . .
H38 H 0.261468 0.544579 0.565197 0.064 Uiso 1 1 calc R . . . .
C39 C 0.1669(12) 0.5534(8) 0.4773(8) 0.064(4) Uani 1 1 d . . . . .
H39 H 0.199563 0.616246 0.483834 0.077 Uiso 1 1 calc R . . . .
C40 C 0.0810(11) 0.5021(8) 0.4190(7) 0.058(3) Uani 1 1 d . . . . .
H40 H 0.052959 0.528990 0.385631 0.070 Uiso 1 1 calc R . . . .
C41 C 0.0402(9) 0.4143(6) 0.4125(5) 0.048(3) Uani 1 1 d . . . . .
H41 H -0.019244 0.379939 0.373409 0.058 Uiso 1 1 calc R . . . .
C42 C 0.0577(9) 0.3114(6) 0.5848(5) 0.040(2) Uani 1 1 d . . . . .
C43 C 0.0274(10) 0.3239(7) 0.6506(5) 0.048(3) Uani 1 1 d . . . . .
H43 H 0.087127 0.366485 0.686417 0.057 Uiso 1 1 calc R . . . .
C44 C -0.0930(12) 0.2726(9) 0.6636(6) 0.061(3) Uani 1 1 d . . . . .
H44 H -0.114524 0.279105 0.708164 0.074 Uiso 1 1 calc R . . . .
C45 C -0.1772(10) 0.2134(8) 0.6102(5) 0.056(3) Uani 1 1 d . . . . .
H45 H -0.259234 0.179048 0.616875 0.067 Uiso 1 1 calc R . . . .
C46 C -0.1425(10) 0.2044(7) 0.5481(5) 0.050(3) Uani 1 1 d . . . . .
H46 H -0.203128 0.163708 0.511770 0.060 Uiso 1 1 calc R . . . .
C47 C 0.1867(9) 0.1288(7) 0.3842(5) 0.043(2) Uani 1 1 d . . . . .
C48 C 0.2720(11) 0.0780(8) 0.3572(6) 0.063(3) Uani 1 1 d . . . . .
H48A H 0.350146 0.120173 0.347992 0.095 Uiso 1 1 calc GR . . . .
H48B H 0.227530 0.035111 0.315111 0.095 Uiso 1 1 calc GR . . . .
H48C H 0.292222 0.046568 0.391376 0.095 Uiso 1 1 calc GR . . . .
C49 C 0.0619(9) 0.0628(6) 0.3966(5) 0.040(2) Uani 1 1 d . . . . .
C50 C 0.0345(12) -0.0280(8) 0.3850(6) 0.061(3) Uani 1 1 d . . . . .
H50 H 0.095834 -0.051459 0.370064 0.073 Uiso 1 1 calc R . . . .
C51 C -0.0774(14) -0.0835(8) 0.3945(7) 0.072(4) Uani 1 1 d . . . . .
H51 H -0.093653 -0.145353 0.388412 0.087 Uiso 1 1 calc R . . . .
C52 C -0.1697(12) -0.0493(8) 0.4136(6) 0.062(3) Uani 1 1 d . . . . .
H52 H -0.251006 -0.086474 0.419140 0.075 Uiso 1 1 calc R . . . .
C53 C -0.1362(10) 0.0389(6) 0.4235(5) 0.046(3) Uani 1 1 d . . . . .
H53 H -0.198481 0.063037 0.435476 0.056 Uiso 1 1 calc R . . . .
C54 C 0.1539(9) 0.1760(6) 0.3284(5) 0.036(2) Uani 1 1 d . . . . .
C55 C 0.1996(10) 0.1731(8) 0.2680(6) 0.058(3) Uani 1 1 d . . . . .
H55 H 0.259712 0.145237 0.260804 0.069 Uiso 1 1 calc R . . . .
C56 C 0.1608(11) 0.2094(8) 0.2172(5) 0.056(3) Uani 1 1 d . . . . .
H56 H 0.193966 0.207587 0.175585 0.068 Uiso 1 1 calc R . . . .
C57 C 0.0706(11) 0.2491(8) 0.2289(5) 0.056(3) Uani 1 1 d . . . . .
H57 H 0.039634 0.274520 0.195447 0.067 Uiso 1 1 calc R . . . .
C58 C 0.0303(9) 0.2496(6) 0.2896(4) 0.044(2) Uani 1 1 d . . . . .
H58 H -0.033644 0.273962 0.296782 0.053 Uiso 1 1 calc R . . . .
P3 P 0.0494(5) 0.6444(4) 0.1236(3) 0.0828(18) Uani 0.669(3) 1 d D U . C 1
F5 F 0.0298(13) 0.5684(8) 0.0646(6) 0.141(5) Uani 0.669(3) 1 d D U . C 1
F6 F 0.1810(6) 0.6706(8) 0.1623(5) 0.087(3) Uani 0.669(3) 1 d D U . C 1
O5 O 0.0216(18) 0.7114(9) 0.0923(9) 0.169(8) Uani 0.669(3) 1 d D U . C 1
O6 O -0.0382(13) 0.6017(12) 0.1668(7) 0.153(7) Uani 0.669(3) 1 d D U . C 1
P3A P 0.4115(8) 0.8814(5) 0.2543(5) 0.107(3) Uani 0.598(3) 1 d D U . D 2
F5A F 0.2801(11) 0.8803(13) 0.2630(10) 0.183(8) Uani 0.598(3) 1 d D U . D 2
F6A F 0.4731(14) 0.8725(11) 0.3209(6) 0.134(6) Uani 0.598(3) 1 d D U . D 2
O5A O 0.392(2) 0.8113(12) 0.1953(7) 0.168(8) Uani 0.598(3) 1 d D U . D 2
O6A O 0.4735(19) 0.9726(8) 0.2479(11) 0.165(8) Uani 0.598(3) 1 d D U . D 2
P3B P 1.0634(11) 0.9203(8) 0.1597(6) 0.127(5) Uani 0.407(3) 1 d D U . E 3
F5B F 1.055(2) 0.8526(15) 0.0965(10) 0.181(10) Uani 0.407(3) 1 d D U . E 3
F6B F 1.1956(14) 0.9513(15) 0.1983(11) 0.152(9) Uani 0.407(3) 1 d D U . E 3
O5B O 1.025(2) 0.9868(13) 0.1334(14) 0.157(10) Uani 0.407(3) 1 d D U . E 3
O6B O 0.980(2) 0.8649(18) 0.1983(13) 0.176(11) Uani 0.407(3) 1 d D U . E 3
P4 P 0.500000 0.000000 0.500000 0.072(2) Uani 0.651(3) 2 d DS TU P . .
F7 F 0.3609(8) -0.0051(7) 0.4824(7) 0.101(5) Uani 0.651(3) 1 d D . . F .
F8 F 0.514(2) 0.0768(17) 0.5613(12) 0.159(12) Uani 0.374(3) 1 d D U . F -1
F9 F 0.541(2) 0.067(2) 0.4527(15) 0.149(12) Uani 0.374(3) 1 d D U . F -1
F8A F 0.4445(18) -0.1046(8) 0.4895(16) 0.071(7) Uani 0.278(3) 1 d D U . F -2
F9A F 0.506(3) -0.011(2) 0.4220(8) 0.116(12) Uani 0.278(3) 1 d D U . F -2
O7 O 0.599(3) 0.147(2) -0.0490(15) 0.163(12) Uani 0.387(3) 1 d . U . G -1
C64 C 0.694(5) 0.0976(17) 0.0390(19) 0.157(14) Uani 0.387(3) 1 d G U . G -1
H64A H 0.633107 0.037574 0.021361 0.235 Uiso 0.387(3) 1 calc GR . . G -1
H64B H 0.701057 0.111733 0.088648 0.235 Uiso 0.387(3) 1 calc GR . . G -1
H64C H 0.776935 0.100685 0.026591 0.235 Uiso 0.387(3) 1 calc GR . . G -1
C65 C 0.652(2) 0.1635(13) 0.0088(14) 0.140(11) Uani 0.387(3) 1 d G U . G -1
C66 C 0.679(3) 0.2523(12) 0.0552(14) 0.129(13) Uani 0.387(3) 1 d G U . G -1
H66A H 0.768082 0.288578 0.058559 0.194 Uiso 0.387(3) 1 calc GR . . G -1
H66B H 0.659750 0.243222 0.100553 0.194 Uiso 0.387(3) 1 calc GR . . G -1
H66C H 0.626489 0.282525 0.036773 0.194 Uiso 0.387(3) 1 calc GR . . G -1
O7A O 0.810(5) 1.048(3) 0.240(2) 0.142(16) Uani 0.261(3) 1 d . U . H -2
C64A C 0.918(5) 0.948(4) 0.214(3) 0.141(18) Uani 0.261(3) 1 d G U . H -2
H64D H 0.904589 0.897759 0.176557 0.211 Uiso 0.261(3) 1 calc R . . H -2
H64E H 0.928275 0.930577 0.257448 0.211 Uiso 0.261(3) 1 calc R . . H -2
H64F H 0.994316 0.997276 0.210522 0.211 Uiso 0.261(3) 1 calc R . . H -2
C65A C 0.806(4) 0.978(3) 0.209(2) 0.134(16) Uani 0.261(3) 1 d G U . H -2
C66A C 0.688(5) 0.914(4) 0.163(3) 0.128(19) Uani 0.261(3) 1 d G U . H -2
H66D H 0.679187 0.933832 0.120505 0.192 Uiso 0.261(3) 1 calc GR . . H -2
H66E H 0.614719 0.910965 0.185899 0.192 Uiso 0.261(3) 1 calc GR . . H -2
H66F H 0.694324 0.854655 0.153494 0.192 Uiso 0.261(3) 1 calc GR . . H -2
O7B O 0.278(4) 1.103(2) 0.8304(19) 0.088(12) Uani 0.226(3) 1 d . U . I -3
C64B C 0.136(5) 0.978(3) 0.750(2) 0.060(11) Uani 0.226(3) 1 d G U . I -3
H64G H 0.092477 1.018042 0.738968 0.090 Uiso 0.226(3) 1 calc GR . . I -3
H64H H 0.073923 0.923607 0.757805 0.090 Uiso 0.226(3) 1 calc GR . . I -3
H64I H 0.177185 0.963071 0.711227 0.090 Uiso 0.226(3) 1 calc GR . . I -3
C65B C 0.233(3) 1.0229(19) 0.8124(14) 0.069(10) Uani 0.226(3) 1 d G U . I -3
C66B C 0.271(5) 0.962(3) 0.851(2) 0.096(14) Uani 0.226(3) 1 d G U . I -3
H66G H 0.348251 0.996608 0.883573 0.145 Uiso 0.226(3) 1 calc R . . I -3
H66H H 0.286134 0.915984 0.819640 0.145 Uiso 0.226(3) 1 calc R . . I -3
H66I H 0.203359 0.934695 0.876510 0.145 Uiso 0.226(3) 1 calc R . . I -3
O7C O 0.653(5) -0.059(4) 0.134(3) 0.064(12) Uiso 0.127(3) 1 d . . . J -4
C64C C 0.845(7) -0.032(5) 0.204(5) 0.064(12) Uiso 0.127(3) 1 d G . . J -4
H64J H 0.927890 0.005237 0.196623 0.097 Uiso 0.127(3) 1 calc R . . J -4
H64K H 0.830602 -0.094474 0.185170 0.097 Uiso 0.127(3) 1 calc R . . J -4
H64L H 0.842121 -0.024848 0.253399 0.097 Uiso 0.127(3) 1 calc R . . J -4
C65C C 0.744(5) -0.006(3) 0.171(2) 0.064(12) Uiso 0.127(3) 1 d G . . J -4
C66C C 0.764(8) 0.092(3) 0.186(5) 0.064(12) Uiso 0.127(3) 1 d G . . J -4
H66J H 0.698986 0.101417 0.212136 0.097 Uiso 0.127(3) 1 calc GR . . J -4
H66K H 0.757145 0.112451 0.143236 0.097 Uiso 0.127(3) 1 calc GR . . J -4
H66L H 0.847292 0.125276 0.212479 0.097 Uiso 0.127(3) 1 calc GR . . J -4


_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 O1 2.122(6) . ?
Ru1 N1 2.003(8) . ?
Ru1 N2 2.077(8) . ?
Ru1 N3 2.063(9) . ?
Ru1 N4 2.058(7) . ?
Ru1 N5 2.051(8) . ?
P1 O1 1.436(7) . ?
P1 F1 1.549(10) . ?
P1 F2 1.677(12) . ?
P1 O2 1.422(12) . ?
P1 F1A 1.681(13) . ?
P1 F2A 1.541(12) . ?
P1 O2A 1.418(13) . ?
N1 C1 1.357(13) . ?
N1 C5 1.344(12) . ?
N2 C8 1.334(15) . ?
N2 C12 1.321(13) . ?
N3 C13 1.331(14) . ?
N3 C17 1.374(14) . ?
N4 C20 1.344(12) . ?
N4 C24 1.330(11) . ?
N5 C25 1.350(12) . ?
N5 C29 1.359(12) . ?
C1 C2 1.362(14) . ?
C1 C6 1.534(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(12) . ?
C5 C18 1.567(14) . ?
C6 C7 1.517(15) . ?
C6 C8 1.516(16) . ?
C6 C13 1.534(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.405(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.37(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.41(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.36(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.537(13) . ?
C18 C20 1.550(12) . ?
C18 C25 1.558(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.391(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.407(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.328(15) . ?
C29 H29 0.9500 . ?
Ru2 O3 2.110(7) . ?
Ru2 N6 1.999(7) . ?
Ru2 N7 2.072(8) . ?
Ru2 N8 2.062(8) . ?
Ru2 N9 2.088(8) . ?
Ru2 N10 2.067(8) . ?
P2 O3 1.404(7) . ?
P2 F3 1.679(12) . ?
P2 F4 1.542(11) . ?
P2 O4 1.404(14) . ?
P2 F3A 1.565(13) . ?
P2 F4A 1.681(14) . ?
P2 O4A 1.420(14) . ?
N6 C30 1.337(12) . ?
N6 C34 1.366(11) . ?
N7 C37 1.353(13) . ?
N7 C41 1.331(11) . ?
N8 C42 1.363(12) . ?
N8 C46 1.353(12) . ?
N9 C49 1.344(12) . ?
N9 C53 1.328(12) . ?
N10 C54 1.347(11) . ?
N10 C58 1.363(12) . ?
C30 C31 1.398(13) . ?
C30 C35 1.548(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.358(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(12) . ?
C34 C47 1.513(13) . ?
C35 C36 1.549(14) . ?
C35 C37 1.540(13) . ?
C35 C42 1.519(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.396(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.404(18) . ?
C40 H40 0.9500 . ?
C40 C41 1.333(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.399(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.420(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.370(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.343(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.554(13) . ?
C47 C49 1.540(14) . ?
C47 C54 1.552(13) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.386(14) . ?
C50 H50 0.9500 . ?
C50 C51 1.345(17) . ?
C51 H51 0.9500 . ?
C51 C52 1.398(19) . ?
C52 H52 0.9500 . ?
C52 C53 1.339(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.364(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.375(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.404(16) . ?
C57 H57 0.9500 . ?
C57 C58 1.343(13) . ?
C58 H58 0.9500 . ?
P3 F5 1.514(5) . ?
P3 F6 1.515(5) . ?
P3 O5 1.458(5) . ?
P3 O6 1.457(5) . ?
P3A F5A 1.517(7) . ?
P3A F6A 1.513(6) . ?
P3A O5A 1.454(7) . ?
P3A O6A 1.454(7) . ?
P3B F5B 1.517(7) . ?
P3B F6B 1.512(6) . ?
P3B O5B 1.456(7) . ?
P3B O6B 1.451(7) . ?
P4 F7 1.565(9) 2_656 ?
P4 F7 1.565(9) . ?
P4 F8 1.565(14) . ?
P4 F9 1.554(13) . ?
P4 F8A 1.582(13) . ?
P4 F9A 1.563(13) . ?
O7 C65 1.2061 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C65 1.5129 . ?
C65 C66 1.5110 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O7A C65A 1.2079 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C64A C65A 1.5104 . ?
C65A C66A 1.5083 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
O7B C65B 1.2073 . ?
C64B H64G 0.9800 . ?
C64B H64H 0.9800 . ?
C64B H64I 0.9800 . ?
C64B C65B 1.5114 . ?
C65B C66B 1.5090 . ?
C66B H66G 0.9800 . ?
C66B H66H 0.9800 . ?
C66B H66I 0.9800 . ?
O7C C65C 1.2060 . ?
C64C H64J 0.9800 . ?
C64C H64K 0.9800 . ?
C64C H64L 0.9800 . ?
C64C C65C 1.5082 . ?
C65C C66C 1.5090 . ?
C66C H66J 0.9800 . ?
C66C H66K 0.9800 . ?
C66C H66L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 O1 177.3(3) . . ?
N1 Ru1 N2 89.5(3) . . ?
N1 Ru1 N3 88.7(3) . . ?
N1 Ru1 N4 89.1(3) . . ?
N1 Ru1 N5 89.4(3) . . ?
N2 Ru1 O1 92.6(3) . . ?
N3 Ru1 O1 93.3(3) . . ?
N3 Ru1 N2 82.1(3) . . ?
N4 Ru1 O1 88.9(3) . . ?
N4 Ru1 N2 178.4(3) . . ?
N4 Ru1 N3 97.1(3) . . ?
N5 Ru1 O1 88.7(3) . . ?
N5 Ru1 N2 97.5(3) . . ?
N5 Ru1 N3 178.0(3) . . ?
N5 Ru1 N4 83.2(3) . . ?
O1 P1 F1 105.5(7) . . ?
O1 P1 F2 104.4(7) . . ?
O1 P1 F1A 103.4(8) . . ?
O1 P1 F2A 122.0(11) . . ?
F1 P1 F2 104.7(11) . . ?
O2 P1 O1 122.7(7) . . ?
O2 P1 F1 111.9(10) . . ?
O2 P1 F2 106.0(9) . . ?
F2A P1 F1A 106.5(16) . . ?
O2A P1 O1 123.9(12) . . ?
O2A P1 F1A 97.7(14) . . ?
O2A P1 F2A 99.7(15) . . ?
P1 O1 Ru1 161.5(5) . . ?
C1 N1 Ru1 120.9(7) . . ?
C5 N1 Ru1 120.6(7) . . ?
C5 N1 C1 118.5(8) . . ?
C8 N2 Ru1 118.0(7) . . ?
C12 N2 Ru1 124.0(7) . . ?
C12 N2 C8 117.8(9) . . ?
C13 N3 Ru1 119.6(8) . . ?
C13 N3 C17 117.5(10) . . ?
C17 N3 Ru1 122.9(7) . . ?
C20 N4 Ru1 120.1(6) . . ?
C24 N4 Ru1 122.9(6) . . ?
C24 N4 C20 117.0(7) . . ?
C25 N5 Ru1 119.7(6) . . ?
C25 N5 C29 115.8(8) . . ?
C29 N5 Ru1 124.4(6) . . ?
N1 C1 C2 121.3(10) . . ?
N1 C1 C6 116.1(9) . . ?
C2 C1 C6 122.5(10) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(11) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 121.2 . . ?
C4 C3 C2 117.6(10) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(10) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.9(9) . . ?
N1 C5 C18 117.7(8) . . ?
C4 C5 C18 120.4(9) . . ?
C7 C6 C1 107.8(10) . . ?
C7 C6 C13 110.6(10) . . ?
C8 C6 C1 112.6(10) . . ?
C8 C6 C7 109.8(10) . . ?
C8 C6 C13 107.2(9) . . ?
C13 C6 C1 108.8(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C6 118.7(9) . . ?
N2 C8 C9 120.0(11) . . ?
C9 C8 C6 121.2(11) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(14) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(12) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 121.8 . . ?
C12 C11 C10 116.4(12) . . ?
C12 C11 H11 121.8 . . ?
N2 C12 C11 126.4(11) . . ?
N2 C12 H12 116.8 . . ?
C11 C12 H12 116.8 . . ?
N3 C13 C6 116.8(11) . . ?
N3 C13 C14 121.1(12) . . ?
C14 C13 C6 122.1(11) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(13) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.7(13) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.6(13) . . ?
C17 C16 H16 120.7 . . ?
N3 C17 H17 118.0 . . ?
C16 C17 N3 123.9(11) . . ?
C16 C17 H17 118.0 . . ?
C19 C18 C5 110.4(8) . . ?
C19 C18 C20 110.6(8) . . ?
C19 C18 C25 110.4(8) . . ?
C20 C18 C5 108.8(8) . . ?
C20 C18 C25 107.3(7) . . ?
C25 C18 C5 109.3(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C18 117.0(8) . . ?
N4 C20 C21 122.0(8) . . ?
C21 C20 C18 120.9(9) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(10) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 121.1 . . ?
C21 C22 C23 117.9(9) . . ?
C23 C22 H22 121.1 . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.3(9) . . ?
C24 C23 H23 120.9 . . ?
N4 C24 C23 124.7(9) . . ?
N4 C24 H24 117.6 . . ?
C23 C24 H24 117.6 . . ?
N5 C25 C18 117.4(8) . . ?
N5 C25 C26 122.0(9) . . ?
C26 C25 C18 120.6(9) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(10) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 121.1 . . ?
C26 C27 C28 117.8(12) . . ?
C28 C27 H27 121.1 . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.3(11) . . ?
C29 C28 H28 120.8 . . ?
N5 C29 H29 117.1 . . ?
C28 C29 N5 125.8(10) . . ?
C28 C29 H29 117.1 . . ?
N6 Ru2 O3 178.9(3) . . ?
N6 Ru2 N7 89.0(3) . . ?
N6 Ru2 N8 89.0(3) . . ?
N6 Ru2 N9 88.6(3) . . ?
N6 Ru2 N10 90.0(3) . . ?
N7 Ru2 O3 92.0(3) . . ?
N7 Ru2 N9 177.1(3) . . ?
N8 Ru2 O3 90.7(3) . . ?
N8 Ru2 N7 83.3(3) . . ?
N8 Ru2 N9 98.4(3) . . ?
N8 Ru2 N10 178.9(3) . . ?
N9 Ru2 O3 90.4(3) . . ?
N10 Ru2 O3 90.4(3) . . ?
N10 Ru2 N7 96.4(3) . . ?
N10 Ru2 N9 81.9(3) . . ?
O3 P2 F3 106.0(6) . . ?
O3 P2 F4 117.0(10) . . ?
O3 P2 O4 128.8(13) . . ?
O3 P2 F3A 100.7(11) . . ?
O3 P2 F4A 107.7(12) . . ?
O3 P2 O4A 123.6(13) . . ?
F4 P2 F3 97.3(12) . . ?
O4 P2 F3 113.6(12) . . ?
O4 P2 F4 89.3(14) . . ?
F3A P2 F4A 84.6(18) . . ?
O4A P2 F3A 122(2) . . ?
O4A P2 F4A 111.0(18) . . ?
P2 O3 Ru2 171.6(6) . . ?
C30 N6 Ru2 120.2(6) . . ?
C30 N6 C34 119.5(8) . . ?
C34 N6 Ru2 120.3(6) . . ?
C37 N7 Ru2 118.9(6) . . ?
C41 N7 Ru2 123.7(7) . . ?
C41 N7 C37 117.3(8) . . ?
C42 N8 Ru2 118.8(6) . . ?
C46 N8 Ru2 123.1(7) . . ?
C46 N8 C42 118.0(8) . . ?
C49 N9 Ru2 118.7(6) . . ?
C53 N9 Ru2 123.6(6) . . ?
C53 N9 C49 117.6(8) . . ?
C54 N10 Ru2 119.9(6) . . ?
C54 N10 C58 116.3(8) . . ?
C58 N10 Ru2 123.8(6) . . ?
N6 C30 C31 120.6(9) . . ?
N6 C30 C35 118.3(8) . . ?
C31 C30 C35 121.0(9) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(10) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(10) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(10) . . ?
C34 C33 H33 119.8 . . ?
N6 C34 C33 120.3(9) . . ?
N6 C34 C47 117.3(7) . . ?
C33 C34 C47 122.4(9) . . ?
C30 C35 C36 109.5(8) . . ?
C37 C35 C30 109.3(7) . . ?
C37 C35 C36 110.2(8) . . ?
C42 C35 C30 109.1(8) . . ?
C42 C35 C36 110.4(8) . . ?
C42 C35 C37 108.4(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 C35 117.2(8) . . ?
N7 C37 C38 121.5(9) . . ?
C38 C37 C35 121.3(10) . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.4(12) . . ?
C39 C38 H38 120.8 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.3(10) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 121.3 . . ?
C41 C40 C39 117.4(11) . . ?
C41 C40 H40 121.3 . . ?
N7 C41 C40 126.0(11) . . ?
N7 C41 H41 117.0 . . ?
C40 C41 H41 117.0 . . ?
N8 C42 C35 117.8(8) . . ?
N8 C42 C43 120.0(9) . . ?
C43 C42 C35 122.1(9) . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(10) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.9 . . ?
C45 C44 C43 118.2(10) . . ?
C45 C44 H44 120.9 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.3(10) . . ?
C46 C45 H45 120.3 . . ?
N8 C46 H46 117.7 . . ?
C45 C46 N8 124.7(10) . . ?
C45 C46 H46 117.7 . . ?
C34 C47 C48 109.7(8) . . ?
C34 C47 C49 109.9(8) . . ?
C34 C47 C54 111.7(8) . . ?
C49 C47 C48 109.9(9) . . ?
C49 C47 C54 107.3(8) . . ?
C54 C47 C48 108.3(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 C47 117.4(8) . . ?
N9 C49 C50 119.5(10) . . ?
C50 C49 C47 123.1(10) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(12) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.5(11) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 122.1 . . ?
C53 C52 C51 115.8(11) . . ?
C53 C52 H52 122.1 . . ?
N9 C53 C52 126.3(10) . . ?
N9 C53 H53 116.8 . . ?
C52 C53 H53 116.8 . . ?
N10 C54 C47 116.0(7) . . ?
N10 C54 C55 121.0(9) . . ?
C55 C54 C47 123.0(9) . . ?
C54 C55 H55 119.1 . . ?
C54 C55 C56 121.7(10) . . ?
C56 C55 H55 119.1 . . ?
C55 C56 H56 121.1 . . ?
C55 C56 C57 117.9(10) . . ?
C57 C56 H56 121.1 . . ?
C56 C57 H57 121.5 . . ?
C58 C57 C56 117.0(10) . . ?
C58 C57 H57 121.5 . . ?
N10 C58 H58 117.1 . . ?
C57 C58 N10 125.8(10) . . ?
C57 C58 H58 117.1 . . ?
F5 P3 F6 108.5(7) . . ?
O5 P3 F5 104.4(9) . . ?
O5 P3 F6 116.7(8) . . ?
O6 P3 F5 102.0(9) . . ?
O6 P3 F6 106.9(8) . . ?
O6 P3 O5 117.1(10) . . ?
F6A P3A F5A 108.1(8) . . ?
O5A P3A F5A 104.4(10) . . ?
O5A P3A F6A 117.3(8) . . ?
O6A P3A F5A 101.0(9) . . ?
O6A P3A F6A 106.3(9) . . ?
O6A P3A O5A 118.0(11) . . ?
F6B P3B F5B 107.8(8) . . ?
O5B P3B F5B 104.0(10) . . ?
O5B P3B F6B 116.7(9) . . ?
O6B P3B F5B 101.1(10) . . ?
O6B P3B F6B 107.1(9) . . ?
O6B P3B O5B 118.5(11) . . ?
F7 P4 F7 180.0 . 2_656 ?
F7 P4 F8 93.1(9) 2_656 . ?
F7 P4 F8 86.9(9) . . ?
F7 P4 F8A 86.7(7) . . ?
F7 P4 F8A 93.3(7) 2_656 . ?
F9 P4 F7 90.8(9) . 2_656 ?
F9 P4 F7 89.2(9) . . ?
F9 P4 F8 91.0(10) . . ?
F9A P4 F7 87.2(9) . . ?
F9A P4 F8A 88.3(9) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
O7 C65 C64 122.2 . . ?
O7 C65 C66 121.8 . . ?
C66 C65 C64 116.0 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C65A C64A H64D 109.5 . . ?
C65A C64A H64E 109.5 . . ?
C65A C64A H64F 109.5 . . ?
O7A C65A C64A 121.85(6) . . ?
O7A C65A C66A 121.8 . . ?
C66A C65A C64A 116.3 . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
H64G C64B H64H 109.5 . . ?
H64G C64B H64I 109.5 . . ?
H64H C64B H64I 109.5 . . ?
C65B C64B H64G 109.5 . . ?
C65B C64B H64H 109.5 . . ?
C65B C64B H64I 109.5 . . ?
O7B C65B C64B 122.0 . . ?
O7B C65B C66B 121.99(6) . . ?
C66B C65B C64B 116.0 . . ?
C65B C66B H66G 109.5 . . ?
C65B C66B H66H 109.5 . . ?
C65B C66B H66I 109.5 . . ?
H66G C66B H66H 109.5 . . ?
H66G C66B H66I 109.5 . . ?
H66H C66B H66I 109.5 . . ?
H64J C64C H64K 109.5 . . ?
H64J C64C H64L 109.5 . . ?
H64K C64C H64L 109.5 . . ?
C65C C64C H64J 109.5 . . ?
C65C C64C H64K 109.5 . . ?
C65C C64C H64L 109.5 . . ?
O7C C65C C64C 121.9 . . ?
O7C C65C C66C 121.7 . . ?
C64C C65C C66C 116.4 . . ?
C65C C66C H66J 109.5 . . ?
C65C C66C H66K 109.5 . . ?
C65C C66C H66L 109.5 . . ?
H66J C66C H66K 109.5 . . ?
H66J C66C H66L 109.5 . . ?
H66K C66C H66L 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 N1 C1 C2 -179.2(8) . . . . ?
Ru1 N1 C1 C6 -0.8(12) . . . . ?
Ru1 N1 C5 C4 179.9(7) . . . . ?
Ru1 N1 C5 C18 0.3(11) . . . . ?
Ru1 N2 C8 C6 -2.3(14) . . . . ?
Ru1 N2 C8 C9 -179.1(9) . . . . ?
Ru1 N2 C12 C11 177.0(9) . . . . ?
Ru1 N3 C13 C6 8.8(12) . . . . ?
Ru1 N3 C13 C14 -171.7(9) . . . . ?
Ru1 N3 C17 C16 170.9(9) . . . . ?
Ru1 N4 C20 C18 -6.0(11) . . . . ?
Ru1 N4 C20 C21 177.9(8) . . . . ?
Ru1 N4 C24 C23 -175.6(7) . . . . ?
Ru1 N5 C25 C18 4.4(10) . . . . ?
Ru1 N5 C25 C26 -177.5(7) . . . . ?
Ru1 N5 C29 C28 177.8(8) . . . . ?
F1 P1 O1 Ru1 6.0(19) . . . . ?
F2 P1 O1 Ru1 -104.1(16) . . . . ?
O2 P1 O1 Ru1 135.7(16) . . . . ?
F1A P1 O1 Ru1 106.4(17) . . . . ?
F2A P1 O1 Ru1 -13(2) . . . . ?
O2A P1 O1 Ru1 -145(2) . . . . ?
N1 C1 C2 C3 -2.3(17) . . . . ?
N1 C1 C6 C7 -178.9(9) . . . . ?
N1 C1 C6 C8 -57.6(12) . . . . ?
N1 C1 C6 C13 61.1(13) . . . . ?
N1 C5 C18 C19 179.4(8) . . . . ?
N1 C5 C18 C20 -58.9(10) . . . . ?
N1 C5 C18 C25 57.9(10) . . . . ?
N2 C8 C9 C10 4(2) . . . . ?
N3 C13 C14 C15 -2.4(19) . . . . ?
N4 C20 C21 C22 -0.8(16) . . . . ?
N5 C25 C26 C27 -2.5(15) . . . . ?
C1 N1 C5 C4 -0.8(13) . . . . ?
C1 N1 C5 C18 179.6(8) . . . . ?
C1 C2 C3 C4 2.3(17) . . . . ?
C1 C6 C8 N2 59.2(14) . . . . ?
C1 C6 C8 C9 -124.0(12) . . . . ?
C1 C6 C13 N3 -65.6(13) . . . . ?
C1 C6 C13 C14 114.8(12) . . . . ?
C2 C1 C6 C7 -0.5(15) . . . . ?
C2 C1 C6 C8 120.9(12) . . . . ?
C2 C1 C6 C13 -120.5(11) . . . . ?
C2 C3 C4 C5 -1.6(16) . . . . ?
C3 C4 C5 N1 0.9(15) . . . . ?
C3 C4 C5 C18 -179.5(9) . . . . ?
C4 C5 C18 C19 -0.2(12) . . . . ?
C4 C5 C18 C20 121.5(9) . . . . ?
C4 C5 C18 C25 -121.7(9) . . . . ?
C5 N1 C1 C2 1.5(15) . . . . ?
C5 N1 C1 C6 179.9(9) . . . . ?
C5 C18 C20 N4 61.3(10) . . . . ?
C5 C18 C20 C21 -122.4(10) . . . . ?
C5 C18 C25 N5 -59.9(10) . . . . ?
C5 C18 C25 C26 122.0(9) . . . . ?
C6 C1 C2 C3 179.4(11) . . . . ?
C6 C8 C9 C10 -172.9(12) . . . . ?
C6 C13 C14 C15 177.1(12) . . . . ?
C7 C6 C8 N2 179.3(10) . . . . ?
C7 C6 C8 C9 -3.9(16) . . . . ?
C7 C6 C13 N3 176.1(10) . . . . ?
C7 C6 C13 C14 -3.4(16) . . . . ?
C8 N2 C12 C11 1.7(17) . . . . ?
C8 C6 C13 N3 56.4(12) . . . . ?
C8 C6 C13 C14 -123.1(12) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 N2 0(2) . . . . ?
C12 N2 C8 C6 173.4(10) . . . . ?
C12 N2 C8 C9 -3.5(17) . . . . ?
C13 N3 C17 C16 -8.1(15) . . . . ?
C13 C6 C8 N2 -60.4(13) . . . . ?
C13 C6 C8 C9 116.3(12) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C15 C16 C17 N3 3.5(19) . . . . ?
C17 N3 C13 C6 -172.2(9) . . . . ?
C17 N3 C13 C14 7.3(15) . . . . ?
C18 C20 C21 C22 -176.8(9) . . . . ?
C18 C25 C26 C27 175.5(9) . . . . ?
C19 C18 C20 N4 -177.2(8) . . . . ?
C19 C18 C20 C21 -1.0(13) . . . . ?
C19 C18 C25 N5 178.5(8) . . . . ?
C19 C18 C25 C26 0.4(12) . . . . ?
C20 N4 C24 C23 5.4(14) . . . . ?
C20 C18 C25 N5 57.9(11) . . . . ?
C20 C18 C25 C26 -120.2(9) . . . . ?
C20 C21 C22 C23 2.6(16) . . . . ?
C21 C22 C23 C24 -0.6(15) . . . . ?
C22 C23 C24 N4 -3.6(15) . . . . ?
C24 N4 C20 C18 173.1(8) . . . . ?
C24 N4 C20 C21 -3.1(14) . . . . ?
C25 N5 C29 C28 -5.1(14) . . . . ?
C25 C18 C20 N4 -56.8(11) . . . . ?
C25 C18 C20 C21 119.5(10) . . . . ?
C25 C26 C27 C28 -0.7(16) . . . . ?
C26 C27 C28 C29 1.0(16) . . . . ?
C27 C28 C29 N5 2.0(16) . . . . ?
C29 N5 C25 C18 -172.9(8) . . . . ?
C29 N5 C25 C26 5.2(13) . . . . ?
Ru2 N6 C30 C31 175.9(6) . . . . ?
Ru2 N6 C30 C35 -3.5(10) . . . . ?
Ru2 N6 C34 C33 -175.8(7) . . . . ?
Ru2 N6 C34 C47 2.3(10) . . . . ?
Ru2 N7 C37 C35 -8.5(10) . . . . ?
Ru2 N7 C37 C38 173.3(7) . . . . ?
Ru2 N7 C41 C40 -173.9(7) . . . . ?
Ru2 N8 C42 C35 2.2(11) . . . . ?
Ru2 N8 C42 C43 179.8(7) . . . . ?
Ru2 N8 C46 C45 -179.8(9) . . . . ?
Ru2 N9 C49 C47 -3.0(11) . . . . ?
Ru2 N9 C49 C50 178.5(7) . . . . ?
Ru2 N9 C53 C52 -178.0(8) . . . . ?
Ru2 N10 C54 C47 9.0(11) . . . . ?
Ru2 N10 C54 C55 -173.3(8) . . . . ?
Ru2 N10 C58 C57 173.0(8) . . . . ?
N6 C30 C31 C32 1.6(14) . . . . ?
N6 C30 C35 C36 -177.8(8) . . . . ?
N6 C30 C35 C37 -57.0(11) . . . . ?
N6 C30 C35 C42 61.3(10) . . . . ?
N6 C34 C47 C48 177.5(9) . . . . ?
N6 C34 C47 C49 -61.5(10) . . . . ?
N6 C34 C47 C54 57.5(11) . . . . ?
N7 C37 C38 C39 2.8(14) . . . . ?
N8 C42 C43 C44 -1.1(15) . . . . ?
N9 C49 C50 C51 0.4(17) . . . . ?
N10 C54 C55 C56 -3.0(17) . . . . ?
C30 N6 C34 C33 2.9(12) . . . . ?
C30 N6 C34 C47 -179.0(8) . . . . ?
C30 C31 C32 C33 -0.5(15) . . . . ?
C30 C35 C37 N7 62.9(10) . . . . ?
C30 C35 C37 C38 -118.9(9) . . . . ?
C30 C35 C42 N8 -59.2(11) . . . . ?
C30 C35 C42 C43 123.3(10) . . . . ?
C31 C30 C35 C36 2.8(12) . . . . ?
C31 C30 C35 C37 123.6(9) . . . . ?
C31 C30 C35 C42 -118.1(9) . . . . ?
C31 C32 C33 C34 0.7(15) . . . . ?
C32 C33 C34 N6 -1.9(14) . . . . ?
C32 C33 C34 C47 -179.9(9) . . . . ?
C33 C34 C47 C48 -4.4(13) . . . . ?
C33 C34 C47 C49 116.6(10) . . . . ?
C33 C34 C47 C54 -124.5(9) . . . . ?
C34 N6 C30 C31 -2.8(12) . . . . ?
C34 N6 C30 C35 177.8(7) . . . . ?
C34 C47 C49 N9 61.2(11) . . . . ?
C34 C47 C49 C50 -120.4(10) . . . . ?
C34 C47 C54 N10 -63.6(11) . . . . ?
C34 C47 C54 C55 118.7(11) . . . . ?
C35 C30 C31 C32 -179.0(9) . . . . ?
C35 C37 C38 C39 -175.3(9) . . . . ?
C35 C42 C43 C44 176.4(9) . . . . ?
C36 C35 C37 N7 -176.7(8) . . . . ?
C36 C35 C37 C38 1.5(12) . . . . ?
C36 C35 C42 N8 -179.5(8) . . . . ?
C36 C35 C42 C43 3.0(13) . . . . ?
C37 N7 C41 C40 4.1(13) . . . . ?
C37 C35 C42 N8 59.7(11) . . . . ?
C37 C35 C42 C43 -117.8(10) . . . . ?
C37 C38 C39 C40 0.2(15) . . . . ?
C38 C39 C40 C41 -1.0(15) . . . . ?
C39 C40 C41 N7 -1.2(15) . . . . ?
C41 N7 C37 C35 173.4(7) . . . . ?
C41 N7 C37 C38 -4.8(13) . . . . ?
C42 N8 C46 C45 -3.7(15) . . . . ?
C42 C35 C37 N7 -55.8(10) . . . . ?
C42 C35 C37 C38 122.3(10) . . . . ?
C42 C43 C44 C45 -1.5(17) . . . . ?
C43 C44 C45 C46 1.5(18) . . . . ?
C44 C45 C46 N8 1.1(18) . . . . ?
C46 N8 C42 C35 -174.1(8) . . . . ?
C46 N8 C42 C43 3.5(13) . . . . ?
C47 C49 C50 C51 -177.9(10) . . . . ?
C47 C54 C55 C56 174.6(10) . . . . ?
C48 C47 C49 N9 -178.0(9) . . . . ?
C48 C47 C49 C50 0.4(14) . . . . ?
C48 C47 C54 N10 175.5(9) . . . . ?
C48 C47 C54 C55 -2.2(14) . . . . ?
C49 N9 C53 C52 4.5(15) . . . . ?
C49 C47 C54 N10 56.9(11) . . . . ?
C49 C47 C54 C55 -120.7(11) . . . . ?
C49 C50 C51 C52 2.8(19) . . . . ?
C50 C51 C52 C53 -2.4(18) . . . . ?
C51 C52 C53 N9 -1.3(17) . . . . ?
C53 N9 C49 C47 174.5(8) . . . . ?
C53 N9 C49 C50 -3.9(13) . . . . ?
C54 N10 C58 C57 -6.5(15) . . . . ?
C54 C47 C49 N9 -60.5(11) . . . . ?
C54 C47 C49 C50 117.9(10) . . . . ?
C54 C55 C56 C57 -0.8(18) . . . . ?
C55 C56 C57 C58 0.9(16) . . . . ?
C56 C57 C58 N10 2.9(16) . . . . ?
C58 N10 C54 C47 -171.4(8) . . . . ?
C58 N10 C54 C55 6.3(14) . . . . ?

_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_berry751
_database_code_depnum_ccdc_archive 'CCDC 2010326'
loop_
_audit_author_name
_audit_author_address
'Sungho V. Park'
;University of Wisconsin, Madison
United States of America
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_audit_creation_date             2020-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
spark387@wisc.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H25 Cl N5 Ru, F6 P, 0.5(C6 H12 O2)'
_chemical_formula_sum            'C32 H31 Cl F6 N5 O P Ru'
_chemical_formula_weight         783.11
_chemical_absolute_configuration ?
_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'
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      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'

_cell_length_a                   10.366(3)
_cell_length_b                   8.964(3)
_cell_length_c                   17.126(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1591.3(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.951
_cell_measurement_theta_min      2.272
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.016
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.130
_diffrn_reflns_theta_min         1.965
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3599
_reflns_number_total             3704
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 1682 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3704
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.101
_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)+(0.0324P)²+0.8499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0584
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-C21 = C20-C21A
 1.49563 with sigma of 0.005
 O1-C21 = O1-C21A
 2.36038 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C21A \\sim C21 \\sim C20: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C21) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: H7A(0.5) H7B(0.5) H7C(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C21(0.5)
 H21A(0.5) H21B(0.5) H21C(0.5) C21A(0.5) H21D(0.5) H21E(0.5) H21F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19)
5.b Idealised Me refined with riding coordinates:
 C7(H7A,H7B,H7C)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F)
;
_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 0.500000 0.20414(3) 0.36424(2) 0.00733(9) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.36655(12) 0.25240(6) 0.0110(2) Uani 1 2 d S T P . .
N1 N 0.500000 0.0705(5) 0.4584(2) 0.0108(8) Uani 1 2 d S T P . .
N2 N 0.3686(3) 0.0639(3) 0.30981(16) 0.0104(6) Uani 1 1 d . . . . .
N3 N 0.6332(3) 0.3390(3) 0.42112(16) 0.0094(6) Uani 1 1 d . . . . .
C1 C 0.500000 -0.0799(6) 0.4493(3) 0.0125(10) Uani 1 2 d S T P . .
C2 C 0.500000 -0.1744(6) 0.5141(3) 0.0199(12) Uani 1 2 d S T P . .
H2 H 0.500000 -0.279520 0.507112 0.024 Uiso 1 2 calc RS T P . .
C3 C 0.500000 -0.1151(7) 0.5879(3) 0.0231(13) Uani 1 2 d S T P . .
H3 H 0.500000 -0.178249 0.632450 0.028 Uiso 1 2 calc RS T P . .
C4 C 0.500000 0.0377(6) 0.5962(3) 0.0207(12) Uani 1 2 d S T P . .
H4 H 0.500000 0.080655 0.646958 0.025 Uiso 1 2 calc RS T P . .
C5 C 0.500000 0.1289(6) 0.5312(3) 0.0141(10) Uani 1 2 d S T P . .
C6 C 0.500000 -0.1410(5) 0.3654(4) 0.0129(8) Uani 1 2 d S T P . .
C7 C 0.500000 -0.3122(5) 0.3685(5) 0.0178(10) Uani 1 2 d S T P . .
H7A H 0.503640 -0.352229 0.315299 0.027 Uiso 0.5 1 calc R . . A -1
H7B H 0.421053 -0.347005 0.394201 0.027 Uiso 0.5 1 calc R . . A -1
H7C H 0.575307 -0.346752 0.398015 0.027 Uiso 0.5 1 calc R . . A -1
C8 C 0.3806(4) -0.0859(4) 0.31987(19) 0.0124(7) Uani 1 1 d . . . . .
C9 C 0.2922(4) -0.1835(4) 0.2867(2) 0.0181(8) Uani 1 1 d . . . . .
H9 H 0.299661 -0.287548 0.296157 0.022 Uiso 1 1 calc R . . . .
C10 C 0.1938(4) -0.1308(4) 0.2401(2) 0.0230(8) Uani 1 1 d . . . . .
H10 H 0.132898 -0.197354 0.217613 0.028 Uiso 1 1 calc R . . . .
C11 C 0.1857(4) 0.0219(5) 0.2269(2) 0.0217(9) Uani 1 1 d . . . . .
H11 H 0.120208 0.061761 0.194181 0.026 Uiso 1 1 calc R . . . .
C12 C 0.2743(4) 0.1140(4) 0.2620(2) 0.0151(7) Uani 1 1 d . . . . .
H12 H 0.269011 0.218101 0.252278 0.018 Uiso 1 1 calc R . . . .
C13 C 0.500000 0.2998(6) 0.5386(3) 0.0137(10) Uani 1 2 d S T P . .
C14 C 0.500000 0.3430(6) 0.6251(3) 0.0214(12) Uani 1 2 d S T P . .
H14A H 0.581943 0.312992 0.648970 0.032 Uiso 0.5 1 calc GR . . B -1
H14B H 0.428655 0.292456 0.651780 0.032 Uiso 0.5 1 calc GR . . B -1
H14C H 0.489403 0.451250 0.630053 0.032 Uiso 0.5 1 calc GR . . B -1
C15 C 0.6194(3) 0.3660(4) 0.49846(18) 0.0120(7) Uani 1 1 d . . . . .
C16 C 0.7066(4) 0.4569(4) 0.5379(2) 0.0203(8) Uani 1 1 d . . . . .
H16 H 0.697067 0.472707 0.592470 0.024 Uiso 1 1 calc R . . . .
C17 C 0.8064(4) 0.5241(5) 0.4983(2) 0.0231(9) Uani 1 1 d . . . . .
H17 H 0.865952 0.586425 0.525003 0.028 Uiso 1 1 calc R . . . .
C18 C 0.8187(4) 0.4994(4) 0.4192(2) 0.0186(8) Uani 1 1 d . . . . .
H18 H 0.886046 0.545403 0.390248 0.022 Uiso 1 1 calc R . . . .
C19 C 0.7309(3) 0.4061(4) 0.38285(18) 0.0140(7) Uani 1 1 d . . . . .
H19 H 0.739872 0.388554 0.328416 0.017 Uiso 1 1 calc R . . . .
P1 P 0.000000 0.54558(15) 0.70447(8) 0.0154(3) Uani 1 2 d S T P . .
F1 F 0.000000 0.4138(4) 0.7679(2) 0.0328(9) Uani 1 2 d S T P . .
F2 F 0.000000 0.6664(4) 0.77304(17) 0.0221(7) Uani 1 2 d S T P . .
F3 F 0.000000 0.6750(4) 0.6411(2) 0.0353(9) Uani 1 2 d S T P . .
F4 F 0.1541(2) 0.5439(3) 0.70493(15) 0.0330(6) Uani 1 1 d . . . . .
F5 F 0.000000 0.4234(4) 0.63628(19) 0.0234(7) Uani 1 2 d S T P . .
O1 O 0.000000 0.8255(8) 0.4528(5) 0.086(3) Uani 1 2 d DS T P C .
C20 C 0.000000 0.9586(11) 0.4655(5) 0.059(2) Uani 1 2 d DS TU P . .
C21 C -0.1325(11) 1.0263(15) 0.4849(8) 0.064(3) Uani 0.5 1 d D U . C -1
H21A H -0.150772 1.108530 0.448827 0.095 Uiso 0.5 1 calc GR . . C -1
H21B H -0.131941 1.063939 0.538589 0.095 Uiso 0.5 1 calc GR . . C -1
H21C H -0.199226 0.949504 0.479548 0.095 Uiso 0.5 1 calc GR . . C -1
C21A C -0.1017(15) 1.0648(15) 0.4473(10) 0.078(4) Uani 0.5 1 d D U . C -2
H21D H -0.177567 1.011100 0.427933 0.117 Uiso 0.5 1 calc GR . . C -2
H21E H -0.071252 1.134347 0.407204 0.117 Uiso 0.5 1 calc GR . . C -2
H21F H -0.124749 1.120382 0.494553 0.117 Uiso 0.5 1 calc GR . . C -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4059(13) . ?
Ru1 N1 2.009(4) . ?
Ru1 N2 2.074(3) . ?
Ru1 N2 2.074(3) 4_655 ?
Ru1 N3 2.078(3) 4_655 ?
Ru1 N3 2.078(3) . ?
N1 C1 1.357(6) . ?
N1 C5 1.352(6) . ?
N2 C8 1.359(5) . ?
N2 C12 1.351(5) . ?
N3 C15 1.354(4) . ?
N3 C19 1.348(4) . ?
C1 C2 1.397(7) . ?
C1 C6 1.537(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(7) . ?
C5 C13 1.537(7) . ?
C6 C7 1.536(6) . ?
C6 C8 1.544(5) 4_655 ?
C6 C8 1.544(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.389(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.533(7) . ?
C13 C15 1.535(5) 4_655 ?
C13 C15 1.535(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.392(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(5) . ?
C19 H19 0.9500 . ?
P1 F1 1.605(4) . ?
P1 F2 1.598(3) . ?
P1 F3 1.589(4) . ?
P1 F4 1.597(2) 4 ?
P1 F4 1.597(2) . ?
P1 F5 1.601(3) . ?
O1 C20 1.213(11) . ?
C20 C21 1.538(11) . ?
C20 C21A 1.454(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 Cl1 179.37(12) . . ?
N1 Ru1 N2 89.96(12) . . ?
N1 Ru1 N2 89.96(12) . 4_655 ?
N1 Ru1 N3 88.31(12) . . ?
N1 Ru1 N3 88.31(12) . 4_655 ?
N2 Ru1 Cl1 90.51(8) 4_655 . ?
N2 Ru1 Cl1 90.51(8) . . ?
N2 Ru1 N2 82.06(17) . 4_655 ?
N2 Ru1 N3 97.28(11) . 4_655 ?
N2 Ru1 N3 178.16(12) 4_655 4_655 ?
N2 Ru1 N3 178.15(12) . . ?
N2 Ru1 N3 97.28(11) 4_655 . ?
N3 Ru1 Cl1 91.22(8) . . ?
N3 Ru1 Cl1 91.22(8) 4_655 . ?
N3 Ru1 N3 83.33(16) . 4_655 ?
C1 N1 Ru1 120.0(3) . . ?
C5 N1 Ru1 120.6(3) . . ?
C5 N1 C1 119.4(4) . . ?
C8 N2 Ru1 118.8(2) . . ?
C12 N2 Ru1 123.1(2) . . ?
C12 N2 C8 118.1(3) . . ?
C15 N3 Ru1 119.5(2) . . ?
C19 N3 Ru1 122.1(2) . . ?
C19 N3 C15 118.4(3) . . ?
N1 C1 C2 120.7(4) . . ?
N1 C1 C6 117.5(4) . . ?
C2 C1 C6 121.8(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(5) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C13 117.5(4) . . ?
C4 C5 C13 121.6(4) . . ?
C1 C6 C8 111.0(3) . . ?
C1 C6 C8 111.0(3) . 4_655 ?
C7 C6 C1 108.9(5) . . ?
C7 C6 C8 109.7(3) . 4_655 ?
C7 C6 C8 109.7(3) . . ?
C8 C6 C8 106.6(5) . 4_655 ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C6 117.0(3) . . ?
N2 C8 C9 120.7(3) . . ?
C9 C8 C6 122.3(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.4(4) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.7 . . ?
N2 C12 C11 123.3(3) . . ?
N2 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C14 C13 C5 109.3(4) . . ?
C14 C13 C15 109.6(3) . . ?
C14 C13 C15 109.6(3) . 4_655 ?
C15 C13 C5 110.4(3) 4_655 . ?
C15 C13 C5 110.4(3) . . ?
C15 C13 C15 107.5(4) . 4_655 ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C13 117.0(3) . . ?
N3 C15 C16 120.7(3) . . ?
C16 C15 C13 122.2(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(4) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(4) . . ?
C19 C18 H18 120.7 . . ?
N3 C19 C18 123.0(3) . . ?
N3 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
F2 P1 F1 90.08(18) . . ?
F2 P1 F5 179.5(2) . . ?
F3 P1 F1 179.5(2) . . ?
F3 P1 F2 90.39(19) . . ?
F3 P1 F4 90.58(12) . . ?
F3 P1 F4 90.58(12) . 4 ?
F3 P1 F5 90.08(19) . . ?
F4 P1 F1 89.41(12) 4 . ?
F4 P1 F1 89.41(12) . . ?
F4 P1 F2 90.15(10) 4 . ?
F4 P1 F2 90.16(10) . . ?
F4 P1 F4 178.8(3) 4 . ?
F4 P1 F5 89.84(10) . . ?
F4 P1 F5 89.84(10) 4 . ?
F5 P1 F1 89.45(18) . . ?
O1 C20 C21 115.3(6) . . ?
O1 C20 C21A 127.3(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 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 N1 C1 C2 180.000(1) . . . . ?
Ru1 N1 C1 C6 0.000(1) . . . . ?
Ru1 N1 C5 C4 180.000(1) . . . . ?
Ru1 N1 C5 C13 0.000(1) . . . . ?
Ru1 N2 C8 C6 -5.5(4) . . . . ?
Ru1 N2 C8 C9 177.8(3) . . . . ?
Ru1 N2 C12 C11 -178.9(3) . . . . ?
Ru1 N3 C15 C13 -2.9(4) . . . . ?
Ru1 N3 C15 C16 -179.4(3) . . . . ?
Ru1 N3 C19 C18 178.3(3) . . . . ?
N1 C1 C2 C3 0.000(2) . . . . ?
N1 C1 C6 C7 180.000(1) . . . . ?
N1 C1 C6 C8 59.1(3) . . . 4_655 ?
N1 C1 C6 C8 -59.1(3) . . . . ?
N1 C5 C13 C14 180.000(2) . . . . ?
N1 C5 C13 C15 -59.4(3) . . . . ?
N1 C5 C13 C15 59.4(3) . . . 4_655 ?
N2 C8 C9 C10 2.8(6) . . . . ?
N3 C15 C16 C17 1.7(6) . . . . ?
C1 N1 C5 C4 0.000(2) . . . . ?
C1 N1 C5 C13 180.000(1) . . . . ?
C1 C2 C3 C4 0.000(2) . . . . ?
C1 C6 C8 N2 61.6(4) . . . . ?
C1 C6 C8 C9 -121.8(4) . . . . ?
C2 C1 C6 C7 0.000(1) . . . . ?
C2 C1 C6 C8 120.9(3) . . . . ?
C2 C1 C6 C8 -120.9(3) . . . 4_655 ?
C2 C3 C4 C5 0.000(2) . . . . ?
C3 C4 C5 N1 0.000(2) . . . . ?
C3 C4 C5 C13 180.000(1) . . . . ?
C4 C5 C13 C14 0.000(2) . . . . ?
C4 C5 C13 C15 120.6(3) . . . . ?
C4 C5 C13 C15 -120.6(3) . . . 4_655 ?
C5 N1 C1 C2 0.000(1) . . . . ?
C5 N1 C1 C6 180.000(1) . . . . ?
C5 C13 C15 N3 60.1(4) . . . . ?
C5 C13 C15 C16 -123.5(4) . . . . ?
C6 C1 C2 C3 180.000(1) . . . . ?
C6 C8 C9 C10 -173.7(4) . . . . ?
C7 C6 C8 N2 -178.0(4) . . . . ?
C7 C6 C8 C9 -1.4(6) . . . . ?
C8 N2 C12 C11 3.9(5) . . . . ?
C8 C6 C8 N2 -59.3(5) 4_655 . . . ?
C8 C6 C8 C9 117.3(4) 4_655 . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C10 C11 C12 N2 -0.8(6) . . . . ?
C12 N2 C8 C6 171.8(4) . . . . ?
C12 N2 C8 C9 -4.8(5) . . . . ?
C13 C15 C16 C17 -174.6(4) . . . . ?
C14 C13 C15 N3 -179.4(3) . . . . ?
C14 C13 C15 C16 -3.0(5) . . . . ?
C15 N3 C19 C18 1.0(5) . . . . ?
C15 C13 C15 N3 -60.4(5) 4_655 . . . ?
C15 C13 C15 C16 116.0(4) 4_655 . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C16 C17 C18 C19 -0.9(6) . . . . ?
C17 C18 C19 N3 0.5(6) . . . . ?
C19 N3 C15 C13 174.4(3) . . . . ?
C19 N3 C15 C16 -2.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
