# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_RT370
_database_code_depnum_ccdc_archive 'CCDC 2476797'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '4(C40 H35 N7 O3 P Ru), 4(F6 P), H2 O'
_chemical_formula_sum            'C160 H142 F24 N28 O13 P8 Ru4'
_chemical_formula_iupac          ?
_chemical_formula_weight         3773.05

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.1160(10)
_cell_length_b                   13.1312(8)
_cell_length_c                   16.5005(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.267(2)
_cell_angle_gamma                90
_cell_volume                     3884.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.5884
_cell_measurement_theta_max      27.3426
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1914

_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'
_diffrn_source_power             1.00
_diffrn_source_current           20.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            42107
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             8902
_reflns_number_gt                6595
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0910
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.078
_refine_ls_number_reflns         8902
_refine_ls_number_parameters     539
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0036P)²+8.6479P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.850
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1W 0.7471(9) 1.2792(13) 0.5070(11) 0.072(4) Uiso d . P G 0.25 . .
H H1WA 0.774139 1.281994 0.467588 0.107000 Uiso d U P G 0.25 . .
H H1WB 0.773778 1.244049 0.545251 0.107000 Uiso d U P G 0.25 . .
Ru Ru1 0.71454(2) 0.68503(2) 0.38587(2) 0.01465(7) Uani d . . . 1 . .
P P21 0.78856(4) 0.66547(6) 0.51107(5) 0.01440(18) Uani d . . . 1 . .
O O44 0.46580(14) 0.5266(2) 0.85636(16) 0.0311(6) Uani d . . . 1 . .
O O51 0.49431(15) 0.2757(2) 1.00852(17) 0.0365(7) Uani d . . . 1 . .
O O52 0.55221(15) 0.1409(2) 0.97345(16) 0.0309(6) Uani d . . . 1 . .
N N7 0.80815(14) 0.7424(2) 0.33947(16) 0.0153(6) Uani d . . . 1 . .
N N18 0.70800(14) 0.8404(2) 0.41091(16) 0.0155(6) Uani d . . . 1 . .
N N35 0.68635(15) 0.5762(2) 0.60171(16) 0.0171(6) Uani d . . . 1 . .
N N38 0.60432(15) 0.4291(2) 0.67975(18) 0.0212(6) Uani d . . . 1 . .
N N43 0.50496(16) 0.5205(2) 0.79179(19) 0.0253(7) Uani d . . . 1 . .
N N45 0.47208(16) 0.4396(2) 0.90482(19) 0.0272(7) Uani d . . . 1 . .
N N50 0.53041(16) 0.2301(3) 0.96117(19) 0.0254(7) Uani d . . . 1 . .
C C2 0.60674(18) 0.6156(3) 0.3973(2) 0.0254(8) Uani d U . . 1 . .
H H2 0.577009 0.625930 0.443225 0.030000 Uiso calc U . R 1 . .
C C3 0.66063(19) 0.5373(3) 0.3918(2) 0.0225(8) Uani d . . . 1 . .
H H3 0.675493 0.483433 0.433833 0.027000 Uiso calc U . R 1 . .
C C4 0.68650(19) 0.5454(3) 0.3150(2) 0.0238(8) Uani d . . . 1 . .
H H4 0.722613 0.498559 0.293425 0.029000 Uiso calc U . R 1 . .
C C5 0.64857(19) 0.6294(3) 0.2722(2) 0.0254(8) Uani d . . . 1 . .
H H5 0.653711 0.652056 0.215453 0.030000 Uiso calc U . R 1 . .
C C6 0.59986(18) 0.6717(3) 0.3230(2) 0.0282(9) Uani d . . . 1 . .
H H6 0.564765 0.729724 0.308004 0.034000 Uiso calc U . R 1 . .
C C8 0.85892(17) 0.6908(3) 0.30575(19) 0.0197(7) Uani d . . . 1 . .
H H8 0.853329 0.619183 0.299483 0.024000 Uiso calc U . R 1 . .
C C9 0.92069(19) 0.7383(3) 0.2790(2) 0.0229(8) Uani d . . . 1 . .
H H9 0.955806 0.699072 0.254763 0.027000 Uiso calc U . R 1 . .
C C10 0.92994(18) 0.8414(3) 0.2879(2) 0.0224(8) Uani d . . . 1 . .
H H10 0.972224 0.873787 0.271395 0.027000 Uiso calc U . R 1 . .
C C11 0.87654(18) 0.8988(3) 0.3217(2) 0.0198(7) Uani d . . . 1 . .
C C12 0.87922(19) 1.0076(3) 0.3321(2) 0.0237(8) Uani d . . . 1 . .
H H12 0.918310 1.044963 0.313216 0.028000 Uiso calc U . R 1 . .
C C13 0.8275(2) 1.0578(3) 0.3679(2) 0.0245(8) Uani d . . . 1 . .
H H13 0.830836 1.129730 0.373606 0.029000 Uiso calc U . R 1 . .
C C14 0.76782(18) 1.0048(3) 0.3975(2) 0.0193(7) Uani d . . . 1 . .
C C15 0.7142(2) 1.0502(3) 0.4387(2) 0.0262(8) Uani d . . . 1 . .
H H15 0.715426 1.121583 0.448245 0.031000 Uiso calc U . R 1 . .
C C16 0.65995(19) 0.9918(3) 0.4651(2) 0.0244(8) Uani d . . . 1 . .
H H16 0.623807 1.022357 0.493764 0.029000 Uiso calc U . R 1 . .
C C17 0.65768(18) 0.8869(3) 0.4500(2) 0.0204(7) Uani d . . . 1 . .
H H17 0.619191 0.847488 0.468028 0.024000 Uiso calc U . R 1 . .
C C19 0.76248(17) 0.8987(2) 0.38521(19) 0.0158(7) Uani d . . . 1 . .
C C20 0.81687(17) 0.8457(2) 0.34720(19) 0.0153(7) Uani d . . . 1 . .
C C22 0.84943(18) 0.7740(3) 0.5417(2) 0.0182(7) Uani d . . . 1 . .
C C23 0.8226(2) 0.8599(3) 0.5769(2) 0.0231(8) Uani d . . . 1 . .
H H23 0.773369 0.859724 0.590321 0.028000 Uiso calc U . R 1 . .
C C24 0.8668(2) 0.9463(3) 0.5928(2) 0.0300(9) Uani d . . . 1 . .
H H24 0.847779 1.004952 0.616420 0.036000 Uiso calc U . R 1 . .
C C25 0.9386(2) 0.9460(3) 0.5740(3) 0.0360(10) Uani d . . . 1 . .
H H25 0.969093 1.004774 0.584661 0.043000 Uiso calc U . R 1 . .
C C26 0.9664(2) 0.8611(3) 0.5398(3) 0.0375(10) Uani d . . . 1 . .
H H26 1.015943 0.861375 0.527194 0.045000 Uiso calc U . R 1 . .
C C27 0.92217(19) 0.7753(3) 0.5237(2) 0.0281(8) Uani d . . . 1 . .
H H27 0.941655 0.716829 0.500289 0.034000 Uiso calc U . R 1 . .
C C28 0.85243(18) 0.5579(2) 0.5265(2) 0.0168(7) Uani d . . . 1 . .
C C29 0.90382(19) 0.5520(3) 0.5981(2) 0.0249(8) Uani d . . . 1 . .
H H29 0.909085 0.607754 0.635168 0.030000 Uiso calc U . R 1 . .
C C30 0.9469(2) 0.4662(3) 0.6156(2) 0.0317(9) Uani d . . . 1 . .
H H30 0.981871 0.463204 0.664316 0.038000 Uiso calc U . R 1 . .
C C31 0.9392(2) 0.3844(3) 0.5623(2) 0.0359(10) Uani d . . . 1 . .
H H31 0.966736 0.323701 0.575848 0.043000 Uiso calc U . R 1 . .
C C32 0.8918(3) 0.3912(3) 0.4896(3) 0.0416(11) Uani d . . . 1 . .
H H32 0.888659 0.336532 0.451536 0.050000 Uiso calc U . R 1 . .
C C33 0.8482(2) 0.4779(3) 0.4715(2) 0.0264(8) Uani d . . . 1 . .
H H33 0.815442 0.482082 0.421209 0.032000 Uiso calc U . R 1 . .
C C34 0.73816(18) 0.6606(2) 0.6013(2) 0.0185(7) Uani d . . . 1 . .
H H34A 0.775348 0.656596 0.651443 0.022000 Uiso calc U . R 1 . .
H H34B 0.710237 0.725095 0.603861 0.022000 Uiso calc U . R 1 . .
C C36 0.72229(18) 0.4852(2) 0.6415(2) 0.0190(7) Uani d . . . 1 . .
H H36A 0.742282 0.501343 0.699108 0.023000 Uiso calc U . R 1 . .
H H36B 0.764615 0.464837 0.613231 0.023000 Uiso calc U . R 1 . .
C C37 0.66770(18) 0.3976(3) 0.6394(2) 0.0209(7) Uani d . . . 1 . .
H H37A 0.649957 0.378103 0.581995 0.025000 Uiso calc U . R 1 . .
H H37B 0.692586 0.337905 0.668031 0.025000 Uiso calc U . R 1 . .
C C39 0.56804(18) 0.5195(3) 0.6396(2) 0.0228(8) Uani d . . . 1 . .
H H39A 0.525294 0.539821 0.667198 0.027000 Uiso calc U . R 1 . .
H H39B 0.548961 0.503804 0.581655 0.027000 Uiso calc U . R 1 . .
C C40 0.62396(18) 0.6060(3) 0.6438(2) 0.0199(7) Uani d . . . 1 . .
H H40A 0.599575 0.667585 0.617589 0.024000 Uiso calc U . R 1 . .
H H40B 0.642497 0.622375 0.701711 0.024000 Uiso calc U . R 1 . .
C C41 0.58552(18) 0.3832(3) 0.7459(2) 0.0187(7) Uani d . . . 1 . .
C C42 0.53650(18) 0.4294(3) 0.7978(2) 0.0195(7) Uani d . . . 1 . .
C C46 0.51681(18) 0.3800(3) 0.8689(2) 0.0208(7) Uani d . . . 1 . .
C C47 0.54584(18) 0.2813(3) 0.8903(2) 0.0202(7) Uani d . . . 1 . .
C C48 0.59224(19) 0.2385(3) 0.8403(2) 0.0236(8) Uani d . . . 1 . .
H H48 0.611666 0.172457 0.853585 0.028000 Uiso calc U . R 1 . .
C C49 0.61207(19) 0.2860(3) 0.7720(2) 0.0226(8) Uani d . . . 1 . .
H H49 0.645019 0.251733 0.741331 0.027000 Uiso calc U . R 1 . .
P P1S 0.84368(5) 0.18420(8) 0.74235(6) 0.0243(2) Uani d . . . 1 . .
F F2S 0.89220(11) 0.17292(16) 0.66941(13) 0.0305(5) Uani d . . . 1 . .
F F3S 0.82030(13) 0.29638(16) 0.71268(15) 0.0412(6) Uani d . . . 1 . .
F F4S 0.79455(13) 0.19475(19) 0.81586(15) 0.0414(6) Uani d . . . 1 . .
F F5S 0.86679(14) 0.07154(16) 0.77256(14) 0.0404(6) Uani d . . . 1 . .
F F6S 0.77251(12) 0.13913(19) 0.68463(15) 0.0438(6) Uani d . . . 1 . .
F F7S 0.91405(12) 0.22909(18) 0.80085(14) 0.0353(5) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1W H1WA . 0.870000 ?
O1W H1WB . 0.870000 ?
Ru1 N18 . 2.089(3) ?
Ru1 N7 . 2.098(3) ?
Ru1 C3 . 2.181(3) ?
Ru1 C2 . 2.188(3) ?
Ru1 C6 . 2.192(3) ?
Ru1 C4 . 2.195(3) ?
Ru1 C5 . 2.198(3) ?
Ru1 P21 . 2.3098(9) ?
P21 C28 . 1.821(3) ?
P21 C22 . 1.829(3) ?
P21 C34 . 1.857(3) ?
O44 N43 . 1.365(4) ?
O44 N45 . 1.389(4) ?
O51 N50 . 1.242(4) ?
O52 N50 . 1.243(4) ?
N7 C8 . 1.327(4) ?
N7 C20 . 1.369(4) ?
N18 C17 . 1.337(4) ?
N18 C19 . 1.364(4) ?
N35 C34 . 1.453(4) ?
N35 C40 . 1.462(4) ?
N35 C36 . 1.470(4) ?
N38 C41 . 1.334(4) ?
N38 C37 . 1.467(4) ?
N38 C39 . 1.468(4) ?
N43 C42 . 1.323(4) ?
N45 C46 . 1.326(4) ?
N50 C47 . 1.412(4) ?
C2 C6 . 1.422(5) ?
C2 C3 . 1.429(5) ?
C2 H2 . 1.000000 ?
C3 C4 . 1.416(5) ?
C3 H3 . 1.000000 ?
C4 C5 . 1.432(5) ?
C4 H4 . 1.000000 ?
C5 C6 . 1.414(5) ?
C5 H5 . 1.000000 ?
C6 H6 . 1.000000 ?
C8 C9 . 1.407(5) ?
C8 H8 . 0.950000 ?
C9 C10 . 1.369(5) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.404(5) ?
C10 H10 . 0.950000 ?
C11 C20 . 1.401(4) ?
C11 C12 . 1.439(5) ?
C12 C13 . 1.350(5) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.430(5) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.397(5) ?
C14 C19 . 1.409(5) ?
C15 C16 . 1.367(5) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.399(5) ?
C16 H16 . 0.950000 ?
C17 H17 . 0.950000 ?
C19 C20 . 1.423(5) ?
C22 C23 . 1.387(5) ?
C22 C27 . 1.392(5) ?
C23 C24 . 1.392(5) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.380(6) ?
C24 H24 . 0.950000 ?
C25 C26 . 1.377(6) ?
C25 H25 . 0.950000 ?
C26 C27 . 1.387(5) ?
C26 H26 . 0.950000 ?
C27 H27 . 0.950000 ?
C28 C33 . 1.383(5) ?
C28 C29 . 1.398(5) ?
C29 C30 . 1.377(5) ?
C29 H29 . 0.950000 ?
C30 C31 . 1.382(6) ?
C30 H30 . 0.950000 ?
C31 C32 . 1.375(6) ?
C31 H31 . 0.950000 ?
C32 C33 . 1.393(5) ?
C32 H32 . 0.950000 ?
C33 H33 . 0.950000 ?
C34 H34A . 0.990000 ?
C34 H34B . 0.990000 ?
C36 C37 . 1.514(5) ?
C36 H36A . 0.990000 ?
C36 H36B . 0.990000 ?
C37 H37A . 0.990000 ?
C37 H37B . 0.990000 ?
C39 C40 . 1.517(5) ?
C39 H39A . 0.990000 ?
C39 H39B . 0.990000 ?
C40 H40A . 0.990000 ?
C40 H40B . 0.990000 ?
C41 C49 . 1.409(5) ?
C41 C42 . 1.452(5) ?
C42 C46 . 1.431(5) ?
C46 C47 . 1.423(5) ?
C47 C48 . 1.380(5) ?
C48 C49 . 1.379(5) ?
C48 H48 . 0.950000 ?
C49 H49 . 0.950000 ?
P1S F3S . 1.590(2) ?
P1S F2S . 1.596(2) ?
P1S F7S . 1.597(2) ?
P1S F5S . 1.598(2) ?
P1S F6S . 1.602(2) ?
P1S F4S . 1.610(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H1WA O1W H1WB . . 104.500000 ?
N18 Ru1 N7 . . 78.06(10) ?
N18 Ru1 C3 . . 145.27(12) ?
N7 Ru1 C3 . . 136.61(12) ?
N18 Ru1 C2 . . 108.27(12) ?
N7 Ru1 C2 . . 163.61(12) ?
C3 Ru1 C2 . . 38.20(13) ?
N18 Ru1 C6 . . 95.44(12) ?
N7 Ru1 C6 . . 128.06(13) ?
C3 Ru1 C6 . . 63.27(14) ?
C2 Ru1 C6 . . 37.88(14) ?
N18 Ru1 C4 . . 155.00(12) ?
N7 Ru1 C4 . . 104.07(12) ?
C3 Ru1 C4 . . 37.77(13) ?
C2 Ru1 C4 . . 63.67(13) ?
C6 Ru1 C4 . . 63.26(13) ?
N18 Ru1 C5 . . 116.98(12) ?
N7 Ru1 C5 . . 100.19(12) ?
C3 Ru1 C5 . . 63.30(14) ?
C2 Ru1 C5 . . 63.42(14) ?
C6 Ru1 C5 . . 37.58(14) ?
C4 Ru1 C5 . . 38.05(13) ?
N18 Ru1 P21 . . 88.50(7) ?
N7 Ru1 P21 . . 88.32(7) ?
C3 Ru1 P21 . . 93.85(10) ?
C2 Ru1 P21 . . 106.68(10) ?
C6 Ru1 P21 . . 143.47(11) ?
C4 Ru1 P21 . . 116.33(10) ?
C5 Ru1 P21 . . 154.22(10) ?
C28 P21 C22 . . 102.74(15) ?
C28 P21 C34 . . 103.73(15) ?
C22 P21 C34 . . 98.69(15) ?
C28 P21 Ru1 . . 119.13(11) ?
C22 P21 Ru1 . . 114.23(11) ?
C34 P21 Ru1 . . 115.60(11) ?
N43 O44 N45 . . 113.1(3) ?
C8 N7 C20 . . 117.9(3) ?
C8 N7 Ru1 . . 127.9(2) ?
C20 N7 Ru1 . . 114.2(2) ?
C17 N18 C19 . . 117.9(3) ?
C17 N18 Ru1 . . 127.1(2) ?
C19 N18 Ru1 . . 115.0(2) ?
C34 N35 C40 . . 110.0(3) ?
C34 N35 C36 . . 112.2(3) ?
C40 N35 C36 . . 109.2(3) ?
C41 N38 C37 . . 123.5(3) ?
C41 N38 C39 . . 125.8(3) ?
C37 N38 C39 . . 110.6(3) ?
C42 N43 O44 . . 105.2(3) ?
C46 N45 O44 . . 103.5(3) ?
O51 N50 O52 . . 122.3(3) ?
O51 N50 C47 . . 118.4(3) ?
O52 N50 C47 . . 119.2(3) ?
C6 C2 C3 . . 107.1(3) ?
C6 C2 Ru1 . . 71.21(19) ?
C3 C2 Ru1 . . 70.62(18) ?
C6 C2 H2 . . 126.400000 ?
C3 C2 H2 . . 126.400000 ?
Ru1 C2 H2 . . 126.400000 ?
C4 C3 C2 . . 108.7(3) ?
C4 C3 Ru1 . . 71.65(19) ?
C2 C3 Ru1 . . 71.18(19) ?
C4 C3 H3 . . 125.600000 ?
C2 C3 H3 . . 125.600000 ?
Ru1 C3 H3 . . 125.600000 ?
C3 C4 C5 . . 107.6(3) ?
C3 C4 Ru1 . . 70.57(19) ?
C5 C4 Ru1 . . 71.1(2) ?
C3 C4 H4 . . 126.200000 ?
C5 C4 H4 . . 126.200000 ?
Ru1 C4 H4 . . 126.200000 ?
C6 C5 C4 . . 107.9(3) ?
C6 C5 Ru1 . . 70.97(19) ?
C4 C5 Ru1 . . 70.84(19) ?
C6 C5 H5 . . 126.000000 ?
C4 C5 H5 . . 126.000000 ?
Ru1 C5 H5 . . 126.000000 ?
C5 C6 C2 . . 108.8(3) ?
C5 C6 Ru1 . . 71.45(19) ?
C2 C6 Ru1 . . 70.91(18) ?
C5 C6 H6 . . 125.600000 ?
C2 C6 H6 . . 125.600000 ?
Ru1 C6 H6 . . 125.600000 ?
N7 C8 C9 . . 122.4(3) ?
N7 C8 H8 . . 118.800000 ?
C9 C8 H8 . . 118.800000 ?
C10 C9 C8 . . 119.7(3) ?
C10 C9 H9 . . 120.200000 ?
C8 C9 H9 . . 120.200000 ?
C9 C10 C11 . . 119.6(3) ?
C9 C10 H10 . . 120.200000 ?
C11 C10 H10 . . 120.200000 ?
C20 C11 C10 . . 117.2(3) ?
C20 C11 C12 . . 118.2(3) ?
C10 C11 C12 . . 124.6(3) ?
C13 C12 C11 . . 121.6(3) ?
C13 C12 H12 . . 119.200000 ?
C11 C12 H12 . . 119.200000 ?
C12 C13 C14 . . 121.2(3) ?
C12 C13 H13 . . 119.400000 ?
C14 C13 H13 . . 119.400000 ?
C15 C14 C19 . . 117.0(3) ?
C15 C14 C13 . . 124.8(3) ?
C19 C14 C13 . . 118.2(3) ?
C16 C15 C14 . . 119.8(3) ?
C16 C15 H15 . . 120.100000 ?
C14 C15 H15 . . 120.100000 ?
C15 C16 C17 . . 120.0(3) ?
C15 C16 H16 . . 120.000000 ?
C17 C16 H16 . . 120.000000 ?
N18 C17 C16 . . 122.1(3) ?
N18 C17 H17 . . 119.000000 ?
C16 C17 H17 . . 119.000000 ?
N18 C19 C14 . . 123.2(3) ?
N18 C19 C20 . . 116.2(3) ?
C14 C19 C20 . . 120.6(3) ?
N7 C20 C11 . . 123.3(3) ?
N7 C20 C19 . . 116.6(3) ?
C11 C20 C19 . . 120.2(3) ?
C23 C22 C27 . . 118.6(3) ?
C23 C22 P21 . . 121.1(3) ?
C27 C22 P21 . . 120.1(3) ?
C22 C23 C24 . . 121.0(3) ?
C22 C23 H23 . . 119.500000 ?
C24 C23 H23 . . 119.500000 ?
C25 C24 C23 . . 119.4(4) ?
C25 C24 H24 . . 120.300000 ?
C23 C24 H24 . . 120.300000 ?
C26 C25 C24 . . 120.4(4) ?
C26 C25 H25 . . 119.800000 ?
C24 C25 H25 . . 119.800000 ?
C25 C26 C27 . . 120.1(4) ?
C25 C26 H26 . . 119.900000 ?
C27 C26 H26 . . 119.900000 ?
C26 C27 C22 . . 120.5(4) ?
C26 C27 H27 . . 119.700000 ?
C22 C27 H27 . . 119.700000 ?
C33 C28 C29 . . 118.7(3) ?
C33 C28 P21 . . 121.6(3) ?
C29 C28 P21 . . 119.6(3) ?
C30 C29 C28 . . 120.7(3) ?
C30 C29 H29 . . 119.600000 ?
C28 C29 H29 . . 119.600000 ?
C29 C30 C31 . . 120.0(4) ?
C29 C30 H30 . . 120.000000 ?
C31 C30 H30 . . 120.000000 ?
C32 C31 C30 . . 119.9(4) ?
C32 C31 H31 . . 120.100000 ?
C30 C31 H31 . . 120.100000 ?
C31 C32 C33 . . 120.2(4) ?
C31 C32 H32 . . 119.900000 ?
C33 C32 H32 . . 119.900000 ?
C28 C33 C32 . . 120.3(3) ?
C28 C33 H33 . . 119.900000 ?
C32 C33 H33 . . 119.900000 ?
N35 C34 P21 . . 115.0(2) ?
N35 C34 H34A . . 108.500000 ?
P21 C34 H34A . . 108.500000 ?
N35 C34 H34B . . 108.500000 ?
P21 C34 H34B . . 108.500000 ?
H34A C34 H34B . . 107.500000 ?
N35 C36 C37 . . 111.2(3) ?
N35 C36 H36A . . 109.400000 ?
C37 C36 H36A . . 109.400000 ?
N35 C36 H36B . . 109.400000 ?
C37 C36 H36B . . 109.400000 ?
H36A C36 H36B . . 108.000000 ?
N38 C37 C36 . . 109.1(3) ?
N38 C37 H37A . . 109.900000 ?
C36 C37 H37A . . 109.900000 ?
N38 C37 H37B . . 109.900000 ?
C36 C37 H37B . . 109.900000 ?
H37A C37 H37B . . 108.300000 ?
N38 C39 C40 . . 109.4(3) ?
N38 C39 H39A . . 109.800000 ?
C40 C39 H39A . . 109.800000 ?
N38 C39 H39B . . 109.800000 ?
C40 C39 H39B . . 109.800000 ?
H39A C39 H39B . . 108.200000 ?
N35 C40 C39 . . 109.5(3) ?
N35 C40 H40A . . 109.800000 ?
C39 C40 H40A . . 109.800000 ?
N35 C40 H40B . . 109.800000 ?
C39 C40 H40B . . 109.800000 ?
H40A C40 H40B . . 108.200000 ?
N38 C41 C49 . . 122.9(3) ?
N38 C41 C42 . . 122.9(3) ?
C49 C41 C42 . . 114.2(3) ?
N43 C42 C46 . . 108.4(3) ?
N43 C42 C41 . . 128.9(3) ?
C46 C42 C41 . . 122.7(3) ?
N45 C46 C47 . . 130.9(3) ?
N45 C46 C42 . . 109.8(3) ?
C47 C46 C42 . . 119.3(3) ?
C48 C47 N50 . . 120.8(3) ?
C48 C47 C46 . . 117.2(3) ?
N50 C47 C46 . . 121.9(3) ?
C49 C48 C47 . . 123.8(3) ?
C49 C48 H48 . . 118.100000 ?
C47 C48 H48 . . 118.100000 ?
C48 C49 C41 . . 122.8(3) ?
C48 C49 H49 . . 118.600000 ?
C41 C49 H49 . . 118.600000 ?
F3S P1S F2S . . 90.29(13) ?
F3S P1S F7S . . 89.91(13) ?
F2S P1S F7S . . 90.67(12) ?
F3S P1S F5S . . 179.63(15) ?
F2S P1S F5S . . 90.07(12) ?
F7S P1S F5S . . 90.15(13) ?
F3S P1S F6S . . 90.19(14) ?
F2S P1S F6S . . 90.05(12) ?
F7S P1S F6S . . 179.28(14) ?
F5S P1S F6S . . 89.76(14) ?
F3S P1S F4S . . 90.04(14) ?
F2S P1S F4S . . 179.59(14) ?
F7S P1S F4S . . 89.57(13) ?
F5S P1S F4S . . 89.60(13) ?
F6S P1S F4S . . 89.71(13) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N45 O44 N43 C42 . . . . 0.3(4) ?
N43 O44 N45 C46 . . . . 0.6(4) ?
C6 C2 C3 C4 . . . . 0.0(4) ?
Ru1 C2 C3 C4 . . . . -62.2(2) ?
C6 C2 C3 Ru1 . . . . 62.3(2) ?
C2 C3 C4 C5 . . . . 0.1(4) ?
Ru1 C3 C4 C5 . . . . -61.9(2) ?
C2 C3 C4 Ru1 . . . . 61.9(2) ?
C3 C4 C5 C6 . . . . -0.1(4) ?
Ru1 C4 C5 C6 . . . . -61.7(2) ?
C3 C4 C5 Ru1 . . . . 61.5(2) ?
C4 C5 C6 C2 . . . . 0.2(4) ?
Ru1 C5 C6 C2 . . . . -61.4(2) ?
C4 C5 C6 Ru1 . . . . 61.6(2) ?
C3 C2 C6 C5 . . . . -0.1(4) ?
Ru1 C2 C6 C5 . . . . 61.7(2) ?
C3 C2 C6 Ru1 . . . . -61.9(2) ?
C20 N7 C8 C9 . . . . 0.6(5) ?
Ru1 N7 C8 C9 . . . . -178.1(2) ?
N7 C8 C9 C10 . . . . 0.4(5) ?
C8 C9 C10 C11 . . . . -1.7(5) ?
C9 C10 C11 C20 . . . . 2.0(5) ?
C9 C10 C11 C12 . . . . -178.2(3) ?
C20 C11 C12 C13 . . . . 2.3(5) ?
C10 C11 C12 C13 . . . . -177.4(3) ?
C11 C12 C13 C14 . . . . 0.2(5) ?
C12 C13 C14 C15 . . . . 176.9(3) ?
C12 C13 C14 C19 . . . . -2.6(5) ?
C19 C14 C15 C16 . . . . 0.2(5) ?
C13 C14 C15 C16 . . . . -179.3(3) ?
C14 C15 C16 C17 . . . . -0.8(5) ?
C19 N18 C17 C16 . . . . -0.3(5) ?
Ru1 N18 C17 C16 . . . . 178.4(2) ?
C15 C16 C17 N18 . . . . 0.9(5) ?
C17 N18 C19 C14 . . . . -0.3(5) ?
Ru1 N18 C19 C14 . . . . -179.2(2) ?
C17 N18 C19 C20 . . . . 177.3(3) ?
Ru1 N18 C19 C20 . . . . -1.6(4) ?
C15 C14 C19 N18 . . . . 0.4(5) ?
C13 C14 C19 N18 . . . . 179.9(3) ?
C15 C14 C19 C20 . . . . -177.1(3) ?
C13 C14 C19 C20 . . . . 2.4(5) ?
C8 N7 C20 C11 . . . . -0.3(5) ?
Ru1 N7 C20 C11 . . . . 178.6(2) ?
C8 N7 C20 C19 . . . . -178.7(3) ?
Ru1 N7 C20 C19 . . . . 0.3(4) ?
C10 C11 C20 N7 . . . . -1.0(5) ?
C12 C11 C20 N7 . . . . 179.2(3) ?
C10 C11 C20 C19 . . . . 177.3(3) ?
C12 C11 C20 C19 . . . . -2.5(5) ?
N18 C19 C20 N7 . . . . 0.9(4) ?
C14 C19 C20 N7 . . . . 178.5(3) ?
N18 C19 C20 C11 . . . . -177.5(3) ?
C14 C19 C20 C11 . . . . 0.1(5) ?
C28 P21 C22 C23 . . . . -148.5(3) ?
C34 P21 C22 C23 . . . . -42.2(3) ?
Ru1 P21 C22 C23 . . . . 81.1(3) ?
C28 P21 C22 C27 . . . . 37.0(3) ?
C34 P21 C22 C27 . . . . 143.3(3) ?
Ru1 P21 C22 C27 . . . . -93.5(3) ?
C27 C22 C23 C24 . . . . 1.0(5) ?
P21 C22 C23 C24 . . . . -173.6(3) ?
C22 C23 C24 C25 . . . . -0.6(5) ?
C23 C24 C25 C26 . . . . 0.0(6) ?
C24 C25 C26 C27 . . . . 0.3(6) ?
C25 C26 C27 C22 . . . . 0.2(6) ?
C23 C22 C27 C26 . . . . -0.8(5) ?
P21 C22 C27 C26 . . . . 173.9(3) ?
C22 P21 C28 C33 . . . . -139.6(3) ?
C34 P21 C28 C33 . . . . 118.0(3) ?
Ru1 P21 C28 C33 . . . . -12.2(3) ?
C22 P21 C28 C29 . . . . 44.8(3) ?
C34 P21 C28 C29 . . . . -57.6(3) ?
Ru1 P21 C28 C29 . . . . 172.2(2) ?
C33 C28 C29 C30 . . . . -3.1(5) ?
P21 C28 C29 C30 . . . . 172.6(3) ?
C28 C29 C30 C31 . . . . -0.4(6) ?
C29 C30 C31 C32 . . . . 3.8(6) ?
C30 C31 C32 C33 . . . . -3.6(7) ?
C29 C28 C33 C32 . . . . 3.2(6) ?
P21 C28 C33 C32 . . . . -172.4(3) ?
C31 C32 C33 C28 . . . . 0.1(7) ?
C40 N35 C34 P21 . . . . -149.0(2) ?
C36 N35 C34 P21 . . . . 89.3(3) ?
C28 P21 C34 N35 . . . . -70.4(3) ?
C22 P21 C34 N35 . . . . -175.9(2) ?
Ru1 P21 C34 N35 . . . . 61.8(3) ?
C34 N35 C36 C37 . . . . -178.7(3) ?
C40 N35 C36 C37 . . . . 59.1(3) ?
C41 N38 C37 C36 . . . . -119.4(3) ?
C39 N38 C37 C36 . . . . 57.9(4) ?
N35 C36 C37 N38 . . . . -57.8(4) ?
C41 N38 C39 C40 . . . . 117.6(4) ?
C37 N38 C39 C40 . . . . -59.6(4) ?
C34 N35 C40 C39 . . . . 176.8(3) ?
C36 N35 C40 C39 . . . . -59.8(3) ?
N38 C39 C40 N35 . . . . 60.4(4) ?
C37 N38 C41 C49 . . . . -16.2(5) ?
C39 N38 C41 C49 . . . . 167.0(3) ?
C37 N38 C41 C42 . . . . 163.2(3) ?
C39 N38 C41 C42 . . . . -13.6(5) ?
O44 N43 C42 C46 . . . . -1.1(4) ?
O44 N43 C42 C41 . . . . -178.8(3) ?
N38 C41 C42 N43 . . . . -2.2(6) ?
C49 C41 C42 N43 . . . . 177.3(3) ?
N38 C41 C42 C46 . . . . -179.7(3) ?
C49 C41 C42 C46 . . . . -0.3(5) ?
O44 N45 C46 C47 . . . . 178.4(3) ?
O44 N45 C46 C42 . . . . -1.2(4) ?
N43 C42 C46 N45 . . . . 1.5(4) ?
C41 C42 C46 N45 . . . . 179.5(3) ?
N43 C42 C46 C47 . . . . -178.2(3) ?
C41 C42 C46 C47 . . . . -0.2(5) ?
O51 N50 C47 C48 . . . . 173.1(3) ?
O52 N50 C47 C48 . . . . -8.0(5) ?
O51 N50 C47 C46 . . . . -4.6(5) ?
O52 N50 C47 C46 . . . . 174.3(3) ?
N45 C46 C47 C48 . . . . -179.5(3) ?
C42 C46 C47 C48 . . . . 0.1(5) ?
N45 C46 C47 N50 . . . . -1.7(6) ?
C42 C46 C47 N50 . . . . 177.9(3) ?
N50 C47 C48 C49 . . . . -177.3(3) ?
C46 C47 C48 C49 . . . . 0.5(5) ?
C47 C48 C49 C41 . . . . -1.1(6) ?
N38 C41 C49 C48 . . . . -179.7(3) ?
C42 C41 C49 C48 . . . . 0.9(5) ?

####################################################################### 
# 
# 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_RT320
_database_code_depnum_ccdc_archive 'CCDC 2476799'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2025-09-15 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'	2(C40 H39 N7 O3 P Ru), 2(F6 P), C3 H6 O [+ 3.5 (C3 H6 O)]'
_chemical_formula_sum            'C93.50 H105 F12 N14 O10.50 P4 Ru2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1943.66

_chemical_melting_point          ?

_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                   11.8493(15)
_cell_length_b                   19.432(3)
_cell_length_c                   20.703(3)
_cell_angle_alpha                78.293(4)
_cell_angle_beta                 77.765(5)
_cell_angle_gamma                84.304(5)
_cell_volume                     4553.9(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.6751
_cell_measurement_theta_max      26.1692
_cell_measurement_temperature    130.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208

_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      130.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'
_diffrn_source_power             1.00
_diffrn_source_current           20.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            184432
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
The collected data was of moderate quality, primarily due to the crystal's mosaicity.
This resulted in a mixture of well-defined diffraction spots and others that 
were significantly broadened and poorly resolved.
The two highest residual density peaks are ghost peaks close to a heavy atom.
The data was inspected for twinning viewing at the reciprocal lattice, and although
there are few reflections that do not fit the cell of the main domain, it doesn't look
they belong to a second, or third domain.
Other domains were searched with the tools in the APEX program and the TwinRotMat tool
of platon, but no twin law was detected
;

_reflns_number_total             18801
_reflns_number_gt                13670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.1017
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.2616
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.056
_refine_ls_number_reflns         18801
_refine_ls_number_parameters     1099
_refine_ls_number_restraints     18
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0957P)²+64.9795P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.007
_refine_diff_density_min         -1.957
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.122 0.174 0.097 318 107 ' '
2 -0.122 -0.174 0.903 317 108 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The crystal lattice contained a large amount of diffuse electron density that could not be
appropriately modelled. The SQUEEZE routine within PLATON was employed to resolve this problem,
resulting in void electrons count per cell of 215 that was assigned to seven 
solvent acetone molecules
;

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1R 0.5597(2) 0.32387(12) 0.37833(11) 0.0337(5) Uani d . . . 1 . .
F F2R 0.5577(9) 0.4080(3) 0.3585(4) 0.085(3) Uani d . . . 1 . .
F F3R 0.5924(7) 0.3274(4) 0.4464(3) 0.068(2) Uani d . . . 1 . .
F F4R 0.5586(5) 0.2408(3) 0.3989(3) 0.0449(14) Uani d . . . 1 . .
F F5R 0.5151(6) 0.3233(4) 0.3113(3) 0.0627(18) Uani d . . . 1 . .
F F6R 0.6861(6) 0.3186(4) 0.3412(4) 0.079(2) Uani d . . . 1 . .
F F7R 0.4251(6) 0.3285(4) 0.4149(4) 0.069(2) Uani d . . . 1 . .
O O1M 0.5759(7) 0.4265(7) 0.7790(5) 0.092(4) Uani d . . . 1 . .
C C2M 0.4753(10) 0.4283(7) 0.7718(6) 0.059(3) Uani d . . . 1 . .
C C3M 0.4357(13) 0.3921(8) 0.7261(7) 0.080(4) Uani d . . . 1 . .
H H3MA 0.367900 0.366028 0.750254 0.119000 Uiso calc U . R 1 . .
H H3MB 0.497698 0.359329 0.708975 0.119000 Uiso calc U . R 1 . .
H H3MC 0.414846 0.426826 0.688362 0.119000 Uiso calc U . R 1 . .
C C4M 0.3871(12) 0.4784(8) 0.8043(7) 0.074(4) Uani d . . . 1 . .
H H4MA 0.312755 0.456473 0.819975 0.111000 Uiso calc U . R 1 . .
H H4MB 0.378050 0.521631 0.771401 0.111000 Uiso calc U . R 1 . .
H H4MC 0.412946 0.489878 0.842567 0.111000 Uiso calc U . R 1 . .
Ru Ru1A 0.40992(5) 0.11383(3) 0.64209(3) 0.01344(15) Uani d . . . 1 . .
P P21A 0.3779(2) 0.05095(10) 0.75115(10) 0.0231(4) Uani d . . . 1 . .
O O32A 0.9024(6) 0.2913(4) 0.8886(4) 0.0449(17) Uani d . . . 1 . .
O O39A 0.6066(6) 0.4748(4) 1.0272(4) 0.0503(19) Uani d . . . 1 . .
O O40A 0.7854(6) 0.4675(4) 0.9731(3) 0.0474(18) Uani d . . . 1 . .
N N7A 0.3270(5) 0.0384(3) 0.6137(3) 0.0158(12) Uani d . . . 1 . .
N N18A 0.5431(5) 0.0401(3) 0.6135(3) 0.0215(14) Uani d . . . 1 . .
N N23A 0.5069(6) 0.1233(4) 0.8085(4) 0.0336(17) Uani d . . . 1 . .
N N26A 0.5729(6) 0.2262(4) 0.8744(4) 0.0333(17) Uani d . . . 1 . .
N N31A 0.8152(6) 0.2579(4) 0.8772(4) 0.0384(19) Uani d . . . 1 . .
N N33A 0.8613(7) 0.3492(5) 0.9194(4) 0.0409(19) Uani d . . . 1 . .
N N38A 0.6860(7) 0.4473(4) 0.9882(4) 0.0314(16) Uani d . . . 1 . .
C C2A 0.3719(8) 0.2140(4) 0.6763(4) 0.0251(18) Uani d . . . 1 . .
H H2A 0.342079 0.219774 0.723979 0.030000 Uiso calc U . R 1 . .
C C3A 0.4887(8) 0.2106(4) 0.6449(5) 0.037(2) Uani d . . . 1 . .
H H3A 0.555235 0.212564 0.667086 0.044000 Uiso calc U . R 1 . .
C C4A 0.4980(9) 0.2070(4) 0.5789(5) 0.042(3) Uani d . . . 1 . .
H H4A 0.572231 0.205449 0.545384 0.051000 Uiso calc U . R 1 . .
C C5A 0.3874(10) 0.2092(4) 0.5646(4) 0.039(2) Uani d . . . 1 . .
H H5A 0.368681 0.210003 0.519545 0.047000 Uiso calc U . R 1 . .
C C6A 0.3023(8) 0.2118(5) 0.6285(5) 0.037(2) Uani d U . . 1 . .
H H6A 0.216077 0.217425 0.634957 0.045000 Uiso calc U . R 1 . .
C C8A 0.2111(7) 0.0400(4) 0.6172(4) 0.0271(18) Uani d . . . 1 . .
H H8A 0.163822 0.078779 0.631212 0.032000 Uiso calc U . R 1 . .
C C9A 0.1605(8) -0.0134(5) 0.6009(5) 0.036(2) Uani d . . . 1 . .
H H9A 0.079397 -0.010205 0.602637 0.043000 Uiso calc U . R 1 . .
C C10A 0.2268(8) -0.0721(4) 0.5820(5) 0.033(2) Uani d . . . 1 . .
C C11A 0.3435(7) -0.0724(4) 0.5780(4) 0.0256(18) Uani d . . . 1 . .
H H11A 0.392227 -0.110677 0.563891 0.031000 Uiso calc U . R 1 . .
C C12A 0.3911(6) -0.0182(4) 0.5943(4) 0.0181(15) Uani d . . . 1 . .
C C13A 0.5160(7) -0.0161(4) 0.5935(4) 0.0198(16) Uani d . . . 1 . .
C C14A 0.5989(7) -0.0678(4) 0.5733(4) 0.0245(17) Uani d . . . 1 . .
H H14A 0.577031 -0.106502 0.558071 0.029000 Uiso calc U . R 1 . .
C C15A 0.7136(7) -0.0620(4) 0.5758(4) 0.0281(18) Uani d . . . 1 . .
C C16A 0.7395(8) -0.0032(5) 0.5971(5) 0.040(2) Uani d . . . 1 . .
H H16A 0.817310 0.002907 0.598878 0.048000 Uiso calc U . R 1 . .
C C17A 0.6546(7) 0.0462(5) 0.6155(5) 0.034(2) Uani d . . . 1 . .
H H17A 0.674698 0.085842 0.630081 0.041000 Uiso calc U . R 1 . .
C C20A 0.8066(9) -0.1180(5) 0.5566(6) 0.051(2) Uani d . . . 1 . .
H H20A 0.874572 -0.095330 0.527681 0.077000 Uiso calc U . R 1 . .
H H20B 0.776759 -0.148317 0.532404 0.077000 Uiso calc U . R 1 . .
H H20C 0.828431 -0.146448 0.597413 0.077000 Uiso calc U . R 1 . .
C C19A 0.1710(9) -0.1319(5) 0.5667(6) 0.051(2) Uani d . . . 1 . .
H H19A 0.231079 -0.166179 0.550289 0.077000 Uiso calc U . R 1 . .
H H19B 0.124937 -0.113481 0.532089 0.077000 Uiso calc U . R 1 . .
H H19C 0.120598 -0.154938 0.607643 0.077000 Uiso calc U . R 1 . .
C C22A 0.4910(7) 0.0547(4) 0.7997(4) 0.0245(17) Uani d . . . 1 . .
H H22A 0.470410 0.024288 0.844488 0.029000 Uiso calc U . R 1 . .
H H22B 0.565229 0.035126 0.776305 0.029000 Uiso calc U . R 1 . .
C C24A 0.4349(9) 0.1394(5) 0.8726(5) 0.039(2) Uani d . . . 1 . .
H H24A 0.457006 0.105418 0.911063 0.046000 Uiso calc U . R 1 . .
H H24B 0.352370 0.134374 0.873065 0.046000 Uiso calc U . R 1 . .
C C25A 0.4510(8) 0.2138(5) 0.8801(5) 0.039(2) Uani d . . . 1 . .
H H25A 0.419254 0.247842 0.845005 0.047000 Uiso calc U . R 1 . .
H H25B 0.407117 0.221910 0.924532 0.047000 Uiso calc U . R 1 . .
C C27A 0.6493(8) 0.2044(6) 0.8143(5) 0.041(2) Uani d . . . 1 . .
H H27A 0.731100 0.207198 0.817039 0.049000 Uiso calc U . R 1 . .
H H27B 0.634501 0.237398 0.773344 0.049000 Uiso calc U . R 1 . .
C C28A 0.6302(7) 0.1315(5) 0.8086(5) 0.033(2) Uani d . . . 1 . .
H H28A 0.678964 0.120254 0.766560 0.039000 Uiso calc U . R 1 . .
H H28B 0.653799 0.097905 0.846883 0.039000 Uiso calc U . R 1 . .
C C29A 0.6011(8) 0.2797(4) 0.9007(4) 0.0287(18) Uani d . . . 1 . .
C C30A 0.7189(7) 0.2930(5) 0.8995(4) 0.0288(18) Uani d . . . 1 . .
C C34A 0.7481(8) 0.3507(4) 0.9255(4) 0.0280(18) Uani d . . . 1 . .
C C35A 0.6585(8) 0.3915(5) 0.9585(4) 0.0316(19) Uani d . . . 1 . .
C C36A 0.5461(7) 0.3769(5) 0.9628(4) 0.0304(19) Uani d . . . 1 . .
H H36A 0.485480 0.404607 0.985201 0.036000 Uiso calc U . R 1 . .
C C37A 0.5181(7) 0.3224(5) 0.9352(4) 0.0306(19) Uani d . . . 1 . .
H H37A 0.438772 0.314056 0.940137 0.037000 Uiso calc U . R 1 . .
C C41A 0.2408(7) 0.0704(5) 0.8089(4) 0.033(2) Uani d . . . 1 . .
C C42A 0.1584(9) 0.1204(5) 0.7885(6) 0.045(3) Uani d . . . 1 . .
H H42A 0.171237 0.144037 0.742897 0.054000 Uiso calc U . R 1 . .
C C43A 0.0558(9) 0.1381(7) 0.8321(6) 0.058(3) Uani d . . . 1 . .
H H43A 0.000049 0.172295 0.816266 0.069000 Uiso calc U . R 1 . .
C C44A 0.0387(9) 0.1043(7) 0.8986(7) 0.060(3) Uani d . . . 1 . .
H H44A -0.027708 0.117004 0.929484 0.072000 Uiso calc U . R 1 . .
C C45A 0.1181(9) 0.0516(6) 0.9207(6) 0.055(3) Uani d . . . 1 . .
H H45A 0.104174 0.027149 0.965980 0.066000 Uiso calc U . R 1 . .
C C46A 0.2191(8) 0.0347(6) 0.8756(5) 0.043(3) Uani d . . . 1 . .
H H46A 0.272940 -0.001297 0.890673 0.051000 Uiso calc U . R 1 . .
C C47A 0.3687(8) -0.0443(4) 0.7578(4) 0.033(2) Uani d . . . 1 . .
C C48A 0.2617(9) -0.0732(5) 0.7660(5) 0.040(2) Uani d . . . 1 . .
H H48A 0.192284 -0.044848 0.775255 0.048000 Uiso calc U . R 1 . .
C C49A 0.2559(10) -0.1427(6) 0.7608(6) 0.049(3) Uani d . . . 1 . .
H H49A 0.183179 -0.162286 0.766954 0.059000 Uiso calc U . R 1 . .
C C50A 0.3585(10) -0.1836(5) 0.7464(5) 0.044(3) Uani d . . . 1 . .
H H50A 0.355466 -0.230700 0.740934 0.053000 Uiso calc U . R 1 . .
C C51A 0.4622(10) -0.1569(5) 0.7401(5) 0.044(3) Uani d . . . 1 . .
H H51A 0.531168 -0.185900 0.731820 0.052000 Uiso calc U . R 1 . .
C C52A 0.4691(8) -0.0851(5) 0.7457(4) 0.032(2) Uani d . . . 1 . .
H H52A 0.541986 -0.066241 0.741152 0.039000 Uiso calc U . R 1 . .
P P1S 0.91108(18) 0.17389(12) 0.62634(11) 0.0250(5) Uani d . . . 1 . .
F F2S 0.9412(6) 0.2529(3) 0.5996(3) 0.0515(16) Uani d . . . 1 . .
F F3S 1.0012(7) 0.1625(3) 0.6733(4) 0.074(2) Uani d . . . 1 . .
F F4S 0.8789(8) 0.0951(3) 0.6548(4) 0.082(3) Uani d . . . 1 . .
F F5S 0.8166(9) 0.1847(4) 0.5816(5) 0.101(3) Uani d . . . 1 . .
F F6S 1.0025(9) 0.1486(5) 0.5698(4) 0.121(4) Uani d . . . 1 . .
F F7S 0.8202(7) 0.2008(4) 0.6844(4) 0.084(3) Uani d . . . 1 . .
Ru Ru1 0.92559(6) 0.61165(3) 0.64055(3) 0.01971(17) Uani d . . . 1 . .
P P21 0.9211(2) 0.54544(10) 0.74652(10) 0.0239(5) Uani d . . . 1 . .
O O32 0.2107(6) 0.7584(4) 0.9342(4) 0.0465(18) Uani d . . . 1 . .
O O39 0.2208(6) 0.9254(4) 1.0280(4) 0.063(2) Uani d . . . 1 . .
O O40 0.3814(7) 0.9761(4) 1.0169(4) 0.054(2) Uani d . . . 1 . .
N N7 1.0665(6) 0.5459(3) 0.6062(3) 0.0248(15) Uani d . . . 1 . .
N N18 0.8483(6) 0.5309(3) 0.6148(3) 0.0224(14) Uani d . . . 1 . .
N N23 0.7202(6) 0.6089(4) 0.8106(3) 0.0246(15) Uani d . . . 1 . .
N N26 0.5792(6) 0.7160(4) 0.8740(4) 0.0288(16) Uani d . . . 1 . .
N N31 0.3185(6) 0.7322(4) 0.9073(4) 0.0365(18) Uani d . . . 1 . .
N N33 0.2143(7) 0.8173(4) 0.9617(4) 0.041(2) Uani d . . . 1 . .
N N38 0.3254(7) 0.9301(4) 1.0058(4) 0.042(2) Uani d . . . 1 . .
C C2 0.8943(9) 0.7101(4) 0.6767(4) 0.033(2) Uani d . . . 1 . .
H H2 0.890375 0.715287 0.724191 0.040000 Uiso calc U . R 1 . .
C C3 0.9951(9) 0.7149(4) 0.6259(6) 0.041(3) Uani d . . . 1 . .
H H3 1.073928 0.724040 0.631265 0.050000 Uiso calc U . R 1 . .
C C4 0.9638(8) 0.7097(4) 0.5660(4) 0.035(2) Uani d U . . 1 . .
H H4 1.016598 0.713284 0.520978 0.042000 Uiso calc U . R 1 . .
C C5 0.8464(8) 0.7006(4) 0.5794(5) 0.035(2) Uani d U . . 1 . .
H H5 0.800290 0.696803 0.545150 0.041000 Uiso calc U . R 1 . .
C C6 0.7995(8) 0.7005(4) 0.6495(5) 0.037(2) Uani d . . . 1 . .
H H6 0.716388 0.699054 0.672653 0.045000 Uiso calc U . R 1 . .
C C8 1.1789(8) 0.5555(4) 0.6042(4) 0.0312(19) Uani d . . . 1 . .
H H8 1.196951 0.596649 0.617189 0.037000 Uiso calc U . R 1 . .
C C9 1.2692(9) 0.5085(5) 0.5841(5) 0.035(2) Uani d . . . 1 . .
H H9 1.346758 0.518111 0.582893 0.042000 Uiso calc U . R 1 . .
C C10 1.2461(8) 0.4473(4) 0.5657(4) 0.032(2) Uani d . . . 1 . .
C C11 1.1310(8) 0.4377(4) 0.5668(4) 0.032(2) Uani d . . . 1 . .
H H11 1.112144 0.396852 0.553669 0.038000 Uiso calc U . R 1 . .
C C12 1.0428(8) 0.4862(4) 0.5867(4) 0.0296(19) Uani d . . . 1 . .
C C13 0.9190(7) 0.4794(4) 0.5909(4) 0.0233(17) Uani d . . . 1 . .
C C14 0.8754(9) 0.4231(5) 0.5736(4) 0.034(2) Uani d . . . 1 . .
H H14 0.926286 0.386844 0.557206 0.041000 Uiso calc U . R 1 . .
C C15 0.7577(8) 0.4207(4) 0.5806(4) 0.032(2) Uani d . . . 1 . .
C C16 0.6854(9) 0.4759(4) 0.6049(4) 0.032(2) Uani d . . . 1 . .
H H16 0.603896 0.475876 0.609825 0.038000 Uiso calc U . R 1 . .
C C17 0.7336(8) 0.5292(4) 0.6213(4) 0.0263(18) Uani d . . . 1 . .
H H17 0.684510 0.566147 0.637718 0.032000 Uiso calc U . R 1 . .
C C19 1.3396(10) 0.3945(5) 0.5474(6) 0.049(3) Uani d . . . 1 . .
H H19D 1.316037 0.367302 0.517964 0.074000 Uiso calc U . R 1 . .
H H19E 1.354995 0.362783 0.588220 0.074000 Uiso calc U . R 1 . .
H H19F 1.409856 0.418441 0.523719 0.074000 Uiso calc U . R 1 . .
C C20 0.7049(10) 0.3591(5) 0.5654(6) 0.051(3) Uani d . . . 1 . .
H H20D 0.653425 0.376768 0.533640 0.076000 Uiso calc U . R 1 . .
H H20E 0.660692 0.333167 0.607184 0.076000 Uiso calc U . R 1 . .
H H20F 0.766667 0.327755 0.545648 0.076000 Uiso calc U . R 1 . .
C C22 0.7788(7) 0.5426(4) 0.8035(4) 0.0234(17) Uani d . . . 1 . .
H H22C 0.728621 0.514947 0.787131 0.028000 Uiso calc U . R 1 . .
H H22D 0.789058 0.517106 0.848578 0.028000 Uiso calc U . R 1 . .
C C24 0.5967(7) 0.6028(4) 0.8361(5) 0.0292(19) Uani d . . . 1 . .
H H24C 0.584449 0.575091 0.882534 0.035000 Uiso calc U . R 1 . .
H H24D 0.565378 0.576912 0.807959 0.035000 Uiso calc U . R 1 . .
C C25 0.5332(7) 0.6714(5) 0.8366(5) 0.035(2) Uani d . . . 1 . .
H H25C 0.450887 0.663903 0.857152 0.042000 Uiso calc U . R 1 . .
H H25D 0.536786 0.696487 0.789582 0.042000 Uiso calc U . R 1 . .
C C27 0.7053(7) 0.7181(5) 0.8569(5) 0.035(2) Uani d . . . 1 . .
H H27C 0.731929 0.739556 0.890123 0.042000 Uiso calc U . R 1 . .
H H27D 0.727970 0.748101 0.812046 0.042000 Uiso calc U . R 1 . .
C C28 0.7638(8) 0.6452(5) 0.8562(4) 0.033(2) Uani d . . . 1 . .
H H28C 0.848377 0.648999 0.841287 0.039000 Uiso calc U . R 1 . .
H H28D 0.749148 0.616943 0.902394 0.039000 Uiso calc U . R 1 . .
C C29 0.5151(7) 0.7694(4) 0.9007(4) 0.0257(17) Uani d . . . 1 . .
C C30 0.3915(7) 0.7749(4) 0.9164(5) 0.0283(18) Uani d . . . 1 . .
C C34 0.3270(7) 0.8270(5) 0.9518(4) 0.0298(19) Uani d . . . 1 . .
C C35 0.3851(8) 0.8779(5) 0.9690(5) 0.033(2) Uani d . . . 1 . .
C C36 0.5042(8) 0.8773(5) 0.9486(4) 0.033(2) Uani d . . . 1 . .
H H36 0.543931 0.913573 0.957185 0.040000 Uiso calc U . R 1 . .
C C37 0.5692(8) 0.8252(5) 0.9155(5) 0.034(2) Uani d . . . 1 . .
H H37 0.650864 0.827303 0.902862 0.041000 Uiso calc U . R 1 . .
C C41 1.0179(7) 0.5642(4) 0.7971(4) 0.0240(17) Uani d . . . 1 . .
C C42 1.0976(8) 0.6184(5) 0.7721(4) 0.032(2) Uani d . . . 1 . .
H H42 1.103324 0.643470 0.727169 0.039000 Uiso calc U . R 1 . .
C C43 1.1650(9) 0.6346(6) 0.8114(5) 0.047(3) Uani d . . . 1 . .
H H43 1.211951 0.673683 0.794747 0.056000 Uiso calc U . R 1 . .
C C44 1.1676(9) 0.5957(6) 0.8755(5) 0.047(3) Uani d . . . 1 . .
H H44 1.217964 0.606441 0.901678 0.056000 Uiso calc U . R 1 . .
C C45 1.0932(9) 0.5397(6) 0.9004(5) 0.047(3) Uani d . . . 1 . .
H H45 1.093161 0.512290 0.943937 0.057000 Uiso calc U . R 1 . .
C C46 1.0202(7) 0.5247(5) 0.8615(4) 0.033(2) Uani d . . . 1 . .
H H46 0.970850 0.486766 0.878788 0.039000 Uiso calc U . R 1 . .
C C47 0.9597(7) 0.4499(4) 0.7469(4) 0.0252(17) Uani d . . . 1 . .
C C48 1.0743(8) 0.4249(5) 0.7429(5) 0.0317(19) Uani d . . . 1 . .
H H48 1.129879 0.454404 0.747951 0.038000 Uiso calc U . R 1 . .
C C49 1.1088(9) 0.3574(5) 0.7316(5) 0.041(2) Uani d . . . 1 . .
H H49 1.187158 0.340295 0.729443 0.049000 Uiso calc U . R 1 . .
C C50 1.0264(9) 0.3150(5) 0.7235(5) 0.039(2) Uani d . . . 1 . .
H H50 1.049507 0.269314 0.713774 0.047000 Uiso calc U . R 1 . .
C C51 0.9137(9) 0.3384(5) 0.7292(5) 0.042(2) Uani d . . . 1 . .
H H51 0.857771 0.308213 0.725815 0.051000 Uiso calc U . R 1 . .
C C52 0.8790(8) 0.4070(4) 0.7403(4) 0.0286(19) Uani d . . . 1 . .
H H52 0.800311 0.423578 0.743095 0.034000 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1R F6R . 1.535(7) ?
P1R F3R . 1.555(6) ?
P1R F4R . 1.585(6) ?
P1R F5R . 1.588(6) ?
P1R F2R . 1.602(7) ?
P1R F7R . 1.617(7) ?
O1M C2M . 1.228(14) ?
C2M C3M . 1.460(17) ?
C2M C4M . 1.504(18) ?
C3M H3MA . 0.980000 ?
C3M H3MB . 0.980000 ?
C3M H3MC . 0.980000 ?
C4M H4MA . 0.980000 ?
C4M H4MB . 0.980000 ?
C4M H4MC . 0.980000 ?
Ru1A N7A . 2.084(6) ?
Ru1A N18A . 2.096(6) ?
Ru1A C2A . 2.178(7) ?
Ru1A C6A . 2.187(9) ?
Ru1A C3A . 2.197(8) ?
Ru1A C4A . 2.217(8) ?
Ru1A C5A . 2.226(8) ?
Ru1A P21A . 2.312(2) ?
P21A C47A . 1.841(9) ?
P21A C22A . 1.852(8) ?
P21A C41A . 1.857(9) ?
O32A N31A . 1.358(10) ?
O32A N33A . 1.399(10) ?
O39A N38A . 1.255(10) ?
O40A N38A . 1.234(10) ?
N7A C12A . 1.354(9) ?
N7A C8A . 1.357(10) ?
N18A C13A . 1.334(9) ?
N18A C17A . 1.347(10) ?
N23A C22A . 1.419(11) ?
N23A C28A . 1.485(11) ?
N23A C24A . 1.491(11) ?
N26A C29A . 1.366(11) ?
N26A C25A . 1.464(11) ?
N26A C27A . 1.486(11) ?
N31A C30A . 1.315(11) ?
N33A C34A . 1.319(12) ?
N38A C35A . 1.445(11) ?
C2A C3A . 1.400(12) ?
C2A C6A . 1.425(13) ?
C2A H2A . 1.000000 ?
C3A C4A . 1.363(14) ?
C3A H3A . 1.000000 ?
C4A C5A . 1.399(15) ?
C4A H4A . 1.000000 ?
C5A C6A . 1.491(13) ?
C5A H5A . 1.000000 ?
C6A H6A . 1.000000 ?
C8A C9A . 1.380(12) ?
C8A H8A . 0.950000 ?
C9A C10A . 1.395(13) ?
C9A H9A . 0.950000 ?
C10A C11A . 1.367(12) ?
C10A C19A . 1.510(12) ?
C11A C12A . 1.372(10) ?
C11A H11A . 0.950000 ?
C12A C13A . 1.481(10) ?
C13A C14A . 1.395(10) ?
C14A C15A . 1.388(12) ?
C14A H14A . 0.950000 ?
C15A C16A . 1.387(12) ?
C15A C20A . 1.520(12) ?
C16A C17A . 1.369(12) ?
C16A H16A . 0.950000 ?
C17A H17A . 0.950000 ?
C20A H20A . 0.980000 ?
C20A H20B . 0.980000 ?
C20A H20C . 0.980000 ?
C19A H19A . 0.980000 ?
C19A H19B . 0.980000 ?
C19A H19C . 0.980000 ?
C22A H22A . 0.990000 ?
C22A H22B . 0.990000 ?
C24A C25A . 1.519(13) ?
C24A H24A . 0.990000 ?
C24A H24B . 0.990000 ?
C25A H25A . 0.990000 ?
C25A H25B . 0.990000 ?
C27A C28A . 1.488(13) ?
C27A H27A . 0.990000 ?
C27A H27B . 0.990000 ?
C28A H28A . 0.990000 ?
C28A H28B . 0.990000 ?
C29A C37A . 1.396(12) ?
C29A C30A . 1.439(12) ?
C30A C34A . 1.438(12) ?
C34A C35A . 1.403(12) ?
C35A C36A . 1.370(12) ?
C36A C37A . 1.398(12) ?
C36A H36A . 0.950000 ?
C37A H37A . 0.950000 ?
C41A C42A . 1.376(14) ?
C41A C46A . 1.396(12) ?
C42A C43A . 1.411(14) ?
C42A H42A . 0.950000 ?
C43A C44A . 1.380(16) ?
C43A H43A . 0.950000 ?
C44A C45A . 1.394(16) ?
C44A H44A . 0.950000 ?
C45A C46A . 1.408(13) ?
C45A H45A . 0.950000 ?
C46A H46A . 0.950000 ?
C47A C52A . 1.369(13) ?
C47A C48A . 1.402(13) ?
C48A C49A . 1.386(14) ?
C48A H48A . 0.950000 ?
C49A C50A . 1.396(15) ?
C49A H49A . 0.950000 ?
C50A C51A . 1.352(15) ?
C50A H50A . 0.950000 ?
C51A C52A . 1.435(12) ?
C51A H51A . 0.950000 ?
C52A H52A . 0.950000 ?
P1S F6S . 1.542(7) ?
P1S F3S . 1.563(7) ?
P1S F2S . 1.572(6) ?
P1S F5S . 1.572(7) ?
P1S F7S . 1.572(6) ?
P1S F4S . 1.578(7) ?
Ru1 N7 . 2.090(7) ?
Ru1 N18 . 2.101(6) ?
Ru1 C2 . 2.163(8) ?
Ru1 C6 . 2.178(8) ?
Ru1 C5 . 2.182(8) ?
Ru1 C3 . 2.185(8) ?
Ru1 C4 . 2.213(8) ?
Ru1 P21 . 2.300(2) ?
P21 C41 . 1.815(8) ?
P21 C22 . 1.841(8) ?
P21 C47 . 1.866(9) ?
O32 N31 . 1.374(9) ?
O32 N33 . 1.387(11) ?
O39 N38 . 1.234(10) ?
O40 N38 . 1.248(11) ?
N7 C8 . 1.354(11) ?
N7 C12 . 1.376(10) ?
N18 C17 . 1.341(11) ?
N18 C13 . 1.344(10) ?
N23 C22 . 1.420(11) ?
N23 C24 . 1.454(10) ?
N23 C28 . 1.486(11) ?
N26 C29 . 1.363(10) ?
N26 C27 . 1.464(11) ?
N26 C25 . 1.482(11) ?
N31 C30 . 1.322(11) ?
N33 C34 . 1.334(12) ?
N38 C35 . 1.433(11) ?
C2 C6 . 1.402(14) ?
C2 C3 . 1.411(14) ?
C2 H2 . 1.000000 ?
C3 C4 . 1.393(14) ?
C3 H3 . 1.000000 ?
C4 C5 . 1.382(13) ?
C4 H4 . 1.000000 ?
C5 C6 . 1.440(13) ?
C5 H5 . 1.000000 ?
C6 H6 . 1.000000 ?
C8 C9 . 1.388(12) ?
C8 H8 . 0.950000 ?
C9 C10 . 1.387(12) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.390(13) ?
C10 C19 . 1.476(12) ?
C11 C12 . 1.388(12) ?
C11 H11 . 0.950000 ?
C12 C13 . 1.469(12) ?
C13 C14 . 1.393(11) ?
C14 C15 . 1.375(13) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.411(13) ?
C15 C20 . 1.518(12) ?
C16 C17 . 1.361(12) ?
C16 H16 . 0.950000 ?
C17 H17 . 0.950000 ?
C19 H19D . 0.980000 ?
C19 H19E . 0.980000 ?
C19 H19F . 0.980000 ?
C20 H20D . 0.980000 ?
C20 H20E . 0.980000 ?
C20 H20F . 0.980000 ?
C22 H22C . 0.990000 ?
C22 H22D . 0.990000 ?
C24 C25 . 1.465(12) ?
C24 H24C . 0.990000 ?
C24 H24D . 0.990000 ?
C25 H25C . 0.990000 ?
C25 H25D . 0.990000 ?
C27 C28 . 1.516(12) ?
C27 H27C . 0.990000 ?
C27 H27D . 0.990000 ?
C28 H28C . 0.990000 ?
C28 H28D . 0.990000 ?
C29 C37 . 1.427(12) ?
C29 C30 . 1.430(11) ?
C30 C34 . 1.435(12) ?
C34 C35 . 1.399(13) ?
C35 C36 . 1.385(13) ?
C36 C37 . 1.410(12) ?
C36 H36 . 0.950000 ?
C37 H37 . 0.950000 ?
C41 C46 . 1.400(12) ?
C41 C42 . 1.428(11) ?
C42 C43 . 1.351(13) ?
C42 H42 . 0.950000 ?
C43 C44 . 1.393(14) ?
C43 H43 . 0.950000 ?
C44 C45 . 1.413(14) ?
C44 H44 . 0.950000 ?
C45 C46 . 1.387(13) ?
C45 H45 . 0.950000 ?
C46 H46 . 0.950000 ?
C47 C52 . 1.374(12) ?
C47 C48 . 1.388(12) ?
C48 C49 . 1.385(12) ?
C48 H48 . 0.950000 ?
C49 C50 . 1.395(14) ?
C49 H49 . 0.950000 ?
C50 C51 . 1.357(14) ?
C50 H50 . 0.950000 ?
C51 C52 . 1.403(12) ?
C51 H51 . 0.950000 ?
C52 H52 . 0.950000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F6R P1R F3R . . 93.9(5) ?
F6R P1R F4R . . 90.9(4) ?
F3R P1R F4R . . 90.1(4) ?
F6R P1R F5R . . 91.0(4) ?
F3R P1R F5R . . 174.8(5) ?
F4R P1R F5R . . 91.6(4) ?
F6R P1R F2R . . 90.4(5) ?
F3R P1R F2R . . 89.8(4) ?
F4R P1R F2R . . 178.6(5) ?
F5R P1R F2R . . 88.4(4) ?
F6R P1R F7R . . 177.6(5) ?
F3R P1R F7R . . 88.4(4) ?
F4R P1R F7R . . 88.5(4) ?
F5R P1R F7R . . 86.7(4) ?
F2R P1R F7R . . 90.2(5) ?
O1M C2M C3M . . 124.9(13) ?
O1M C2M C4M . . 119.1(13) ?
C3M C2M C4M . . 115.4(11) ?
C2M C3M H3MA . . 109.500000 ?
C2M C3M H3MB . . 109.500000 ?
H3MA C3M H3MB . . 109.500000 ?
C2M C3M H3MC . . 109.500000 ?
H3MA C3M H3MC . . 109.500000 ?
H3MB C3M H3MC . . 109.500000 ?
C2M C4M H4MA . . 109.500000 ?
C2M C4M H4MB . . 109.500000 ?
H4MA C4M H4MB . . 109.500000 ?
C2M C4M H4MC . . 109.500000 ?
H4MA C4M H4MC . . 109.500000 ?
H4MB C4M H4MC . . 109.500000 ?
N7A Ru1A N18A . . 75.7(2) ?
N7A Ru1A C2A . . 140.2(3) ?
N18A Ru1A C2A . . 144.0(3) ?
N7A Ru1A C6A . . 106.6(3) ?
N18A Ru1A C6A . . 155.7(3) ?
C2A Ru1A C6A . . 38.1(3) ?
N7A Ru1A C3A . . 163.9(3) ?
N18A Ru1A C3A . . 108.1(3) ?
C2A Ru1A C3A . . 37.3(3) ?
C6A Ru1A C3A . . 63.3(4) ?
N7A Ru1A C4A . . 129.3(3) ?
N18A Ru1A C4A . . 95.5(3) ?
C2A Ru1A C4A . . 61.9(3) ?
C6A Ru1A C4A . . 63.9(4) ?
C3A Ru1A C4A . . 36.0(4) ?
N7A Ru1A C5A . . 102.8(3) ?
N18A Ru1A C5A . . 116.2(3) ?
C2A Ru1A C5A . . 63.0(3) ?
C6A Ru1A C5A . . 39.5(4) ?
C3A Ru1A C5A . . 61.3(4) ?
C4A Ru1A C5A . . 36.7(4) ?
N7A Ru1A P21A . . 89.23(18) ?
N18A Ru1A P21A . . 90.3(2) ?
C2A Ru1A P21A . . 92.1(2) ?
C6A Ru1A P21A . . 113.8(3) ?
C3A Ru1A P21A . . 106.2(3) ?
C4A Ru1A P21A . . 141.3(3) ?
C5A Ru1A P21A . . 152.7(2) ?
C47A P21A C22A . . 102.7(4) ?
C47A P21A C41A . . 99.8(4) ?
C22A P21A C41A . . 103.8(4) ?
C47A P21A Ru1A . . 114.3(3) ?
C22A P21A Ru1A . . 115.6(3) ?
C41A P21A Ru1A . . 118.4(3) ?
N31A O32A N33A . . 112.1(7) ?
C12A N7A C8A . . 117.4(6) ?
C12A N7A Ru1A . . 118.3(5) ?
C8A N7A Ru1A . . 124.2(5) ?
C13A N18A C17A . . 118.5(7) ?
C13A N18A Ru1A . . 118.4(5) ?
C17A N18A Ru1A . . 123.1(5) ?
C22A N23A C28A . . 110.8(7) ?
C22A N23A C24A . . 111.7(7) ?
C28A N23A C24A . . 108.7(7) ?
C29A N26A C25A . . 119.6(7) ?
C29A N26A C27A . . 120.4(7) ?
C25A N26A C27A . . 113.3(7) ?
C30A N31A O32A . . 106.0(7) ?
C34A N33A O32A . . 104.2(7) ?
O40A N38A O39A . . 122.5(8) ?
O40A N38A C35A . . 119.1(7) ?
O39A N38A C35A . . 118.4(7) ?
C3A C2A C6A . . 109.1(8) ?
C3A C2A Ru1A . . 72.1(5) ?
C6A C2A Ru1A . . 71.3(5) ?
C3A C2A H2A . . 125.400000 ?
C6A C2A H2A . . 125.400000 ?
Ru1A C2A H2A . . 125.400000 ?
C4A C3A C2A . . 109.8(9) ?
C4A C3A Ru1A . . 72.8(5) ?
C2A C3A Ru1A . . 70.6(5) ?
C4A C3A H3A . . 125.100000 ?
C2A C3A H3A . . 125.100000 ?
Ru1A C3A H3A . . 125.100000 ?
C3A C4A C5A . . 109.3(9) ?
C3A C4A Ru1A . . 71.2(5) ?
C5A C4A Ru1A . . 72.0(5) ?
C3A C4A H4A . . 125.300000 ?
C5A C4A H4A . . 125.300000 ?
Ru1A C4A H4A . . 125.300000 ?
C4A C5A C6A . . 107.4(8) ?
C4A C5A Ru1A . . 71.3(5) ?
C6A C5A Ru1A . . 68.9(5) ?
C4A C5A H5A . . 126.300000 ?
C6A C5A H5A . . 126.300000 ?
Ru1A C5A H5A . . 126.300000 ?
C2A C6A C5A . . 104.2(8) ?
C2A C6A Ru1A . . 70.6(5) ?
C5A C6A Ru1A . . 71.7(5) ?
C2A C6A H6A . . 127.600000 ?
C5A C6A H6A . . 127.600000 ?
Ru1A C6A H6A . . 127.600000 ?
N7A C8A C9A . . 121.5(8) ?
N7A C8A H8A . . 119.200000 ?
C9A C8A H8A . . 119.200000 ?
C8A C9A C10A . . 120.8(8) ?
C8A C9A H9A . . 119.600000 ?
C10A C9A H9A . . 119.600000 ?
C11A C10A C9A . . 116.8(7) ?
C11A C10A C19A . . 122.3(8) ?
C9A C10A C19A . . 120.9(8) ?
C10A C11A C12A . . 120.8(8) ?
C10A C11A H11A . . 119.600000 ?
C12A C11A H11A . . 119.600000 ?
N7A C12A C11A . . 122.6(7) ?
N7A C12A C13A . . 113.5(6) ?
C11A C12A C13A . . 123.9(7) ?
N18A C13A C14A . . 122.4(7) ?
N18A C13A C12A . . 114.1(6) ?
C14A C13A C12A . . 123.5(7) ?
C15A C14A C13A . . 119.2(7) ?
C15A C14A H14A . . 120.400000 ?
C13A C14A H14A . . 120.400000 ?
C16A C15A C14A . . 117.2(7) ?
C16A C15A C20A . . 121.5(8) ?
C14A C15A C20A . . 121.3(8) ?
C17A C16A C15A . . 120.9(8) ?
C17A C16A H16A . . 119.600000 ?
C15A C16A H16A . . 119.600000 ?
N18A C17A C16A . . 121.8(8) ?
N18A C17A H17A . . 119.100000 ?
C16A C17A H17A . . 119.100000 ?
C15A C20A H20A . . 109.500000 ?
C15A C20A H20B . . 109.500000 ?
H20A C20A H20B . . 109.500000 ?
C15A C20A H20C . . 109.500000 ?
H20A C20A H20C . . 109.500000 ?
H20B C20A H20C . . 109.500000 ?
C10A C19A H19A . . 109.500000 ?
C10A C19A H19B . . 109.500000 ?
H19A C19A H19B . . 109.500000 ?
C10A C19A H19C . . 109.500000 ?
H19A C19A H19C . . 109.500000 ?
H19B C19A H19C . . 109.500000 ?
N23A C22A P21A . . 114.3(6) ?
N23A C22A H22A . . 108.700000 ?
P21A C22A H22A . . 108.700000 ?
N23A C22A H22B . . 108.700000 ?
P21A C22A H22B . . 108.700000 ?
H22A C22A H22B . . 107.600000 ?
N23A C24A C25A . . 110.8(8) ?
N23A C24A H24A . . 109.500000 ?
C25A C24A H24A . . 109.500000 ?
N23A C24A H24B . . 109.500000 ?
C25A C24A H24B . . 109.500000 ?
H24A C24A H24B . . 108.100000 ?
N26A C25A C24A . . 112.0(8) ?
N26A C25A H25A . . 109.200000 ?
C24A C25A H25A . . 109.200000 ?
N26A C25A H25B . . 109.200000 ?
C24A C25A H25B . . 109.200000 ?
H25A C25A H25B . . 107.900000 ?
N26A C27A C28A . . 112.0(7) ?
N26A C27A H27A . . 109.200000 ?
C28A C27A H27A . . 109.200000 ?
N26A C27A H27B . . 109.200000 ?
C28A C27A H27B . . 109.200000 ?
H27A C27A H27B . . 107.900000 ?
N23A C28A C27A . . 111.4(7) ?
N23A C28A H28A . . 109.300000 ?
C27A C28A H28A . . 109.300000 ?
N23A C28A H28B . . 109.300000 ?
C27A C28A H28B . . 109.300000 ?
H28A C28A H28B . . 108.000000 ?
N26A C29A C37A . . 122.6(8) ?
N26A C29A C30A . . 122.5(8) ?
C37A C29A C30A . . 114.7(8) ?
N31A C30A C34A . . 108.5(8) ?
N31A C30A C29A . . 129.3(8) ?
C34A C30A C29A . . 122.2(8) ?
N33A C34A C35A . . 131.6(9) ?
N33A C34A C30A . . 109.1(8) ?
C35A C34A C30A . . 118.8(8) ?
C36A C35A C34A . . 119.2(9) ?
C36A C35A N38A . . 121.1(8) ?
C34A C35A N38A . . 119.7(8) ?
C35A C36A C37A . . 121.8(8) ?
C35A C36A H36A . . 119.100000 ?
C37A C36A H36A . . 119.100000 ?
C29A C37A C36A . . 123.1(8) ?
C29A C37A H37A . . 118.500000 ?
C36A C37A H37A . . 118.500000 ?
C42A C41A C46A . . 117.7(9) ?
C42A C41A P21A . . 122.1(7) ?
C46A C41A P21A . . 120.2(7) ?
C41A C42A C43A . . 123.1(10) ?
C41A C42A H42A . . 118.500000 ?
C43A C42A H42A . . 118.500000 ?
C44A C43A C42A . . 118.1(11) ?
C44A C43A H43A . . 121.000000 ?
C42A C43A H43A . . 120.900000 ?
C43A C44A C45A . . 120.5(10) ?
C43A C44A H44A . . 119.700000 ?
C45A C44A H44A . . 119.700000 ?
C44A C45A C46A . . 119.8(10) ?
C44A C45A H45A . . 120.100000 ?
C46A C45A H45A . . 120.100000 ?
C41A C46A C45A . . 120.7(10) ?
C41A C46A H46A . . 119.700000 ?
C45A C46A H46A . . 119.700000 ?
C52A C47A C48A . . 120.1(8) ?
C52A C47A P21A . . 118.6(7) ?
C48A C47A P21A . . 120.7(7) ?
C49A C48A C47A . . 120.7(10) ?
C49A C48A H48A . . 119.600000 ?
C47A C48A H48A . . 119.600000 ?
C48A C49A C50A . . 119.1(10) ?
C48A C49A H49A . . 120.500000 ?
C50A C49A H49A . . 120.500000 ?
C51A C50A C49A . . 120.8(10) ?
C51A C50A H50A . . 119.600000 ?
C49A C50A H50A . . 119.600000 ?
C50A C51A C52A . . 120.6(10) ?
C50A C51A H51A . . 119.700000 ?
C52A C51A H51A . . 119.700000 ?
C47A C52A C51A . . 118.7(9) ?
C47A C52A H52A . . 120.600000 ?
C51A C52A H52A . . 120.600000 ?
F6S P1S F3S . . 90.8(6) ?
F6S P1S F2S . . 92.3(5) ?
F3S P1S F2S . . 91.6(4) ?
F6S P1S F5S . . 91.1(6) ?
F3S P1S F5S . . 177.8(6) ?
F2S P1S F5S . . 89.5(4) ?
F6S P1S F7S . . 178.6(6) ?
F3S P1S F7S . . 88.1(5) ?
F2S P1S F7S . . 86.8(4) ?
F5S P1S F7S . . 90.0(5) ?
F6S P1S F4S . . 89.1(5) ?
F3S P1S F4S . . 88.2(4) ?
F2S P1S F4S . . 178.6(5) ?
F5S P1S F4S . . 90.7(4) ?
F7S P1S F4S . . 91.8(5) ?
N7 Ru1 N18 . . 76.5(3) ?
N7 Ru1 C2 . . 138.4(3) ?
N18 Ru1 C2 . . 145.0(3) ?
N7 Ru1 C6 . . 163.4(3) ?
N18 Ru1 C6 . . 108.8(3) ?
C2 Ru1 C6 . . 37.7(4) ?
N7 Ru1 C5 . . 126.3(3) ?
N18 Ru1 C5 . . 97.8(3) ?
C2 Ru1 C5 . . 62.4(3) ?
C6 Ru1 C5 . . 38.6(4) ?
N7 Ru1 C3 . . 105.1(3) ?
N18 Ru1 C3 . . 156.4(3) ?
C2 Ru1 C3 . . 37.9(4) ?
C6 Ru1 C3 . . 63.6(4) ?
C5 Ru1 C3 . . 61.8(4) ?
N7 Ru1 C4 . . 100.1(3) ?
N18 Ru1 C4 . . 119.5(3) ?
C2 Ru1 C4 . . 62.4(3) ?
C6 Ru1 C4 . . 63.4(3) ?
C5 Ru1 C4 . . 36.6(4) ?
C3 Ru1 C4 . . 36.9(4) ?
N7 Ru1 P21 . . 87.73(19) ?
N18 Ru1 P21 . . 89.49(17) ?
C2 Ru1 P21 . . 93.3(2) ?
C6 Ru1 P21 . . 107.8(3) ?
C5 Ru1 P21 . . 146.0(3) ?
C3 Ru1 P21 . . 114.0(3) ?
C4 Ru1 P21 . . 151.0(3) ?
C41 P21 C22 . . 103.8(4) ?
C41 P21 C47 . . 100.7(4) ?
C22 P21 C47 . . 101.5(4) ?
C41 P21 Ru1 . . 119.1(3) ?
C22 P21 Ru1 . . 115.7(3) ?
C47 P21 Ru1 . . 113.6(3) ?
N31 O32 N33 . . 112.9(7) ?
C8 N7 C12 . . 117.1(7) ?
C8 N7 Ru1 . . 125.6(5) ?
C12 N7 Ru1 . . 117.3(6) ?
C17 N18 C13 . . 119.8(7) ?
C17 N18 Ru1 . . 122.9(5) ?
C13 N18 Ru1 . . 117.3(6) ?
C22 N23 C24 . . 112.0(6) ?
C22 N23 C28 . . 113.8(7) ?
C24 N23 C28 . . 106.9(6) ?
C29 N26 C27 . . 119.2(7) ?
C29 N26 C25 . . 123.2(7) ?
C27 N26 C25 . . 113.2(7) ?
C30 N31 O32 . . 105.1(7) ?
C34 N33 O32 . . 103.9(7) ?
O39 N38 O40 . . 122.7(8) ?
O39 N38 C35 . . 117.9(8) ?
O40 N38 C35 . . 119.3(8) ?
C6 C2 C3 . . 109.6(8) ?
C6 C2 Ru1 . . 71.8(5) ?
C3 C2 Ru1 . . 71.9(5) ?
C6 C2 H2 . . 125.100000 ?
C3 C2 H2 . . 125.100000 ?
Ru1 C2 H2 . . 125.100000 ?
C4 C3 C2 . . 107.8(9) ?
C4 C3 Ru1 . . 72.6(5) ?
C2 C3 Ru1 . . 70.2(5) ?
C4 C3 H3 . . 126.000000 ?
C2 C3 H3 . . 126.000000 ?
Ru1 C3 H3 . . 126.000000 ?
C5 C4 C3 . . 108.0(8) ?
C5 C4 Ru1 . . 70.5(5) ?
C3 C4 Ru1 . . 70.5(5) ?
C5 C4 H4 . . 126.000000 ?
C3 C4 H4 . . 126.000000 ?
Ru1 C4 H4 . . 126.000000 ?
C4 C5 C6 . . 109.8(9) ?
C4 C5 Ru1 . . 72.9(5) ?
C6 C5 Ru1 . . 70.6(5) ?
C4 C5 H5 . . 125.100000 ?
C6 C5 H5 . . 125.100000 ?
Ru1 C5 H5 . . 125.100000 ?
C2 C6 C5 . . 104.8(8) ?
C2 C6 Ru1 . . 70.6(5) ?
C5 C6 Ru1 . . 70.9(5) ?
C2 C6 H6 . . 127.500000 ?
C5 C6 H6 . . 127.500000 ?
Ru1 C6 H6 . . 127.500000 ?
N7 C8 C9 . . 123.5(8) ?
N7 C8 H8 . . 118.300000 ?
C9 C8 H8 . . 118.300000 ?
C10 C9 C8 . . 119.9(9) ?
C10 C9 H9 . . 120.100000 ?
C8 C9 H9 . . 120.100000 ?
C9 C10 C11 . . 116.9(8) ?
C9 C10 C19 . . 121.2(9) ?
C11 C10 C19 . . 121.9(9) ?
C12 C11 C10 . . 121.7(8) ?
C12 C11 H11 . . 119.100000 ?
C10 C11 H11 . . 119.100000 ?
N7 C12 C11 . . 120.9(9) ?
N7 C12 C13 . . 113.7(7) ?
C11 C12 C13 . . 125.4(8) ?
N18 C13 C14 . . 121.3(8) ?
N18 C13 C12 . . 115.2(7) ?
C14 C13 C12 . . 123.5(8) ?
C15 C14 C13 . . 119.2(8) ?
C15 C14 H14 . . 120.400000 ?
C13 C14 H14 . . 120.400000 ?
C14 C15 C16 . . 118.4(8) ?
C14 C15 C20 . . 121.5(9) ?
C16 C15 C20 . . 120.0(9) ?
C17 C16 C15 . . 119.4(9) ?
C17 C16 H16 . . 120.300000 ?
C15 C16 H16 . . 120.300000 ?
N18 C17 C16 . . 121.8(8) ?
N18 C17 H17 . . 119.100000 ?
C16 C17 H17 . . 119.100000 ?
C10 C19 H19D . . 109.500000 ?
C10 C19 H19E . . 109.500000 ?
H19D C19 H19E . . 109.500000 ?
C10 C19 H19F . . 109.500000 ?
H19D C19 H19F . . 109.500000 ?
H19E C19 H19F . . 109.500000 ?
C15 C20 H20D . . 109.500000 ?
C15 C20 H20E . . 109.500000 ?
H20D C20 H20E . . 109.500000 ?
C15 C20 H20F . . 109.500000 ?
H20D C20 H20F . . 109.500000 ?
H20E C20 H20F . . 109.500000 ?
N23 C22 P21 . . 115.9(5) ?
N23 C22 H22C . . 108.300000 ?
P21 C22 H22C . . 108.300000 ?
N23 C22 H22D . . 108.300000 ?
P21 C22 H22D . . 108.300000 ?
H22C C22 H22D . . 107.400000 ?
N23 C24 C25 . . 112.7(7) ?
N23 C24 H24C . . 109.100000 ?
C25 C24 H24C . . 109.100000 ?
N23 C24 H24D . . 109.100000 ?
C25 C24 H24D . . 109.100000 ?
H24C C24 H24D . . 107.800000 ?
C24 C25 N26 . . 113.0(7) ?
C24 C25 H25C . . 109.000000 ?
N26 C25 H25C . . 109.000000 ?
C24 C25 H25D . . 109.000000 ?
N26 C25 H25D . . 109.000000 ?
H25C C25 H25D . . 107.800000 ?
N26 C27 C28 . . 111.7(7) ?
N26 C27 H27C . . 109.300000 ?
C28 C27 H27C . . 109.300000 ?
N26 C27 H27D . . 109.300000 ?
C28 C27 H27D . . 109.300000 ?
H27C C27 H27D . . 107.900000 ?
N23 C28 C27 . . 111.2(7) ?
N23 C28 H28C . . 109.400000 ?
C27 C28 H28C . . 109.400000 ?
N23 C28 H28D . . 109.400000 ?
C27 C28 H28D . . 109.400000 ?
H28C C28 H28D . . 108.000000 ?
N26 C29 C37 . . 121.1(8) ?
N26 C29 C30 . . 124.4(8) ?
C37 C29 C30 . . 114.5(7) ?
N31 C30 C29 . . 128.2(8) ?
N31 C30 C34 . . 108.7(7) ?
C29 C30 C34 . . 122.8(8) ?
N33 C34 C35 . . 130.8(9) ?
N33 C34 C30 . . 109.3(8) ?
C35 C34 C30 . . 119.8(8) ?
C36 C35 C34 . . 117.9(8) ?
C36 C35 N38 . . 119.8(9) ?
C34 C35 N38 . . 122.3(8) ?
C35 C36 C37 . . 122.9(9) ?
C35 C36 H36 . . 118.600000 ?
C37 C36 H36 . . 118.600000 ?
C36 C37 C29 . . 121.5(8) ?
C36 C37 H37 . . 119.200000 ?
C29 C37 H37 . . 119.200000 ?
C46 C41 C42 . . 117.2(8) ?
C46 C41 P21 . . 121.4(6) ?
C42 C41 P21 . . 121.3(6) ?
C43 C42 C41 . . 120.9(8) ?
C43 C42 H42 . . 119.500000 ?
C41 C42 H42 . . 119.500000 ?
C42 C43 C44 . . 122.0(9) ?
C42 C43 H43 . . 119.000000 ?
C44 C43 H43 . . 119.000000 ?
C43 C44 C45 . . 118.0(9) ?
C43 C44 H44 . . 121.000000 ?
C45 C44 H44 . . 121.000000 ?
C46 C45 C44 . . 120.3(9) ?
C46 C45 H45 . . 119.900000 ?
C44 C45 H45 . . 119.900000 ?
C45 C46 C41 . . 121.3(8) ?
C45 C46 H46 . . 119.400000 ?
C41 C46 H46 . . 119.400000 ?
C52 C47 C48 . . 119.6(8) ?
C52 C47 P21 . . 120.1(7) ?
C48 C47 P21 . . 119.5(6) ?
C49 C48 C47 . . 120.9(9) ?
C49 C48 H48 . . 119.600000 ?
C47 C48 H48 . . 119.600000 ?
C48 C49 C50 . . 118.9(9) ?
C48 C49 H49 . . 120.500000 ?
C50 C49 H49 . . 120.500000 ?
C51 C50 C49 . . 120.5(9) ?
C51 C50 H50 . . 119.800000 ?
C49 C50 H50 . . 119.800000 ?
C50 C51 C52 . . 120.5(10) ?
C50 C51 H51 . . 119.800000 ?
C52 C51 H51 . . 119.800000 ?
C47 C52 C51 . . 119.6(9) ?
C47 C52 H52 . . 120.200000 ?
C51 C52 H52 . . 120.200000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N33A O32A N31A C30A . . . . 0.4(11) ?
N31A O32A N33A C34A . . . . -0.9(10) ?
C6A C2A C3A C4A . . . . 0.6(10) ?
Ru1A C2A C3A C4A . . . . 62.6(6) ?
C6A C2A C3A Ru1A . . . . -62.0(6) ?
C2A C3A C4A C5A . . . . 1.0(10) ?
Ru1A C3A C4A C5A . . . . 62.2(6) ?
C2A C3A C4A Ru1A . . . . -61.3(6) ?
C3A C4A C5A C6A . . . . -2.1(10) ?
Ru1A C4A C5A C6A . . . . 59.7(6) ?
C3A C4A C5A Ru1A . . . . -61.7(6) ?
C3A C2A C6A C5A . . . . -1.8(9) ?
Ru1A C2A C6A C5A . . . . -64.3(5) ?
C3A C2A C6A Ru1A . . . . 62.5(6) ?
C4A C5A C6A C2A . . . . 2.4(9) ?
Ru1A C5A C6A C2A . . . . 63.6(5) ?
C4A C5A C6A Ru1A . . . . -61.2(6) ?
C12A N7A C8A C9A . . . . -0.7(12) ?
Ru1A N7A C8A C9A . . . . -176.6(7) ?
N7A C8A C9A C10A . . . . 1.8(14) ?
C8A C9A C10A C11A . . . . -2.4(14) ?
C8A C9A C10A C19A . . . . 177.7(9) ?
C9A C10A C11A C12A . . . . 2.1(14) ?
C19A C10A C11A C12A . . . . -178.0(9) ?
C8A N7A C12A C11A . . . . 0.4(11) ?
Ru1A N7A C12A C11A . . . . 176.6(6) ?
C8A N7A C12A C13A . . . . -178.6(7) ?
Ru1A N7A C12A C13A . . . . -2.4(8) ?
C10A C11A C12A N7A . . . . -1.1(13) ?
C10A C11A C12A C13A . . . . 177.8(8) ?
C17A N18A C13A C14A . . . . -1.4(12) ?
Ru1A N18A C13A C14A . . . . 179.7(6) ?
C17A N18A C13A C12A . . . . 179.1(8) ?
Ru1A N18A C13A C12A . . . . 0.2(9) ?
N7A C12A C13A N18A . . . . 1.4(10) ?
C11A C12A C13A N18A . . . . -177.5(8) ?
N7A C12A C13A C14A . . . . -178.1(7) ?
C11A C12A C13A C14A . . . . 2.9(13) ?
N18A C13A C14A C15A . . . . 1.9(13) ?
C12A C13A C14A C15A . . . . -178.6(8) ?
C13A C14A C15A C16A . . . . -1.5(13) ?
C13A C14A C15A C20A . . . . 178.0(9) ?
C14A C15A C16A C17A . . . . 0.8(15) ?
C20A C15A C16A C17A . . . . -178.7(10) ?
C13A N18A C17A C16A . . . . 0.6(14) ?
Ru1A N18A C17A C16A . . . . 179.4(8) ?
C15A C16A C17A N18A . . . . -0.3(16) ?
C28A N23A C22A P21A . . . . -146.1(6) ?
C24A N23A C22A P21A . . . . 92.6(8) ?
C47A P21A C22A N23A . . . . -173.7(6) ?
C41A P21A C22A N23A . . . . -70.2(7) ?
Ru1A P21A C22A N23A . . . . 61.1(6) ?
C22A N23A C24A C25A . . . . -178.6(8) ?
C28A N23A C24A C25A . . . . 58.9(10) ?
C29A N26A C25A C24A . . . . -158.9(8) ?
C27A N26A C25A C24A . . . . 49.7(11) ?
N23A C24A C25A N26A . . . . -54.6(11) ?
C29A N26A C27A C28A . . . . 158.7(8) ?
C25A N26A C27A C28A . . . . -50.2(12) ?
C22A N23A C28A C27A . . . . 177.0(7) ?
C24A N23A C28A C27A . . . . -59.9(10) ?
N26A C27A C28A N23A . . . . 55.4(11) ?
C25A N26A C29A C37A . . . . 2.1(13) ?
C27A N26A C29A C37A . . . . 151.5(9) ?
C25A N26A C29A C30A . . . . 177.2(8) ?
C27A N26A C29A C30A . . . . -33.4(13) ?
O32A N31A C30A C34A . . . . 0.2(10) ?
O32A N31A C30A C29A . . . . -179.0(9) ?
N26A C29A C30A N31A . . . . -2.7(15) ?
C37A C29A C30A N31A . . . . 172.7(9) ?
N26A C29A C30A C34A . . . . 178.2(8) ?
C37A C29A C30A C34A . . . . -6.4(12) ?
O32A N33A C34A C35A . . . . 172.4(9) ?
O32A N33A C34A C30A . . . . 0.9(10) ?
N31A C30A C34A N33A . . . . -0.7(11) ?
C29A C30A C34A N33A . . . . 178.5(8) ?
N31A C30A C34A C35A . . . . -173.4(8) ?
C29A C30A C34A C35A . . . . 5.8(13) ?
N33A C34A C35A C36A . . . . -173.2(9) ?
C30A C34A C35A C36A . . . . -2.4(12) ?
N33A C34A C35A N38A . . . . 5.9(15) ?
C30A C34A C35A N38A . . . . 176.7(8) ?
O40A N38A C35A C36A . . . . -166.8(8) ?
O39A N38A C35A C36A . . . . 11.3(13) ?
O40A N38A C35A C34A . . . . 14.1(12) ?
O39A N38A C35A C34A . . . . -167.8(8) ?
C34A C35A C36A C37A . . . . 0.0(13) ?
N38A C35A C36A C37A . . . . -179.1(8) ?
N26A C29A C37A C36A . . . . 179.4(8) ?
C30A C29A C37A C36A . . . . 3.9(13) ?
C35A C36A C37A C29A . . . . -0.9(14) ?
C47A P21A C41A C42A . . . . -124.0(9) ?
C22A P21A C41A C42A . . . . 130.2(8) ?
Ru1A P21A C41A C42A . . . . 0.5(9) ?
C47A P21A C41A C46A . . . . 56.8(9) ?
C22A P21A C41A C46A . . . . -49.0(9) ?
Ru1A P21A C41A C46A . . . . -178.7(7) ?
C46A C41A C42A C43A . . . . 1.8(16) ?
P21A C41A C42A C43A . . . . -177.4(9) ?
C41A C42A C43A C44A . . . . 1.0(19) ?
C42A C43A C44A C45A . . . . -3.(2) ?
C43A C44A C45A C46A . . . . 3.(2) ?
C42A C41A C46A C45A . . . . -2.4(16) ?
P21A C41A C46A C45A . . . . 176.8(9) ?
C44A C45A C46A C41A . . . . 0.2(18) ?
C22A P21A C47A C52A . . . . -47.3(8) ?
C41A P21A C47A C52A . . . . -154.0(7) ?
Ru1A P21A C47A C52A . . . . 78.7(8) ?
C22A P21A C47A C48A . . . . 141.2(8) ?
C41A P21A C47A C48A . . . . 34.5(9) ?
Ru1A P21A C47A C48A . . . . -92.8(8) ?
C52A C47A C48A C49A . . . . -1.2(15) ?
P21A C47A C48A C49A . . . . 170.2(8) ?
C47A C48A C49A C50A . . . . -0.8(16) ?
C48A C49A C50A C51A . . . . 2.5(16) ?
C49A C50A C51A C52A . . . . -2.2(15) ?
C48A C47A C52A C51A . . . . 1.5(13) ?
P21A C47A C52A C51A . . . . -170.0(7) ?
C50A C51A C52A C47A . . . . 0.2(14) ?
N33 O32 N31 C30 . . . . -1.0(10) ?
N31 O32 N33 C34 . . . . -0.5(10) ?
C6 C2 C3 C4 . . . . 1.1(10) ?
Ru1 C2 C3 C4 . . . . 63.3(6) ?
C6 C2 C3 Ru1 . . . . -62.2(6) ?
C2 C3 C4 C5 . . . . -1.0(10) ?
Ru1 C3 C4 C5 . . . . 60.8(6) ?
C2 C3 C4 Ru1 . . . . -61.8(6) ?
C3 C4 C5 C6 . . . . 0.5(10) ?
Ru1 C4 C5 C6 . . . . 61.3(6) ?
C3 C4 C5 Ru1 . . . . -60.8(6) ?
C3 C2 C6 C5 . . . . -0.8(9) ?
Ru1 C2 C6 C5 . . . . -63.1(5) ?
C3 C2 C6 Ru1 . . . . 62.3(6) ?
C4 C5 C6 C2 . . . . 0.2(10) ?
Ru1 C5 C6 C2 . . . . 62.9(6) ?
C4 C5 C6 Ru1 . . . . -62.7(6) ?
C12 N7 C8 C9 . . . . -0.5(13) ?
Ru1 N7 C8 C9 . . . . 176.7(7) ?
N7 C8 C9 C10 . . . . -1.0(14) ?
C8 C9 C10 C11 . . . . 1.8(13) ?
C8 C9 C10 C19 . . . . -176.9(9) ?
C9 C10 C11 C12 . . . . -1.3(13) ?
C19 C10 C11 C12 . . . . 177.5(9) ?
C8 N7 C12 C11 . . . . 1.0(12) ?
Ru1 N7 C12 C11 . . . . -176.3(6) ?
C8 N7 C12 C13 . . . . 179.5(7) ?
Ru1 N7 C12 C13 . . . . 2.1(9) ?
C10 C11 C12 N7 . . . . -0.1(13) ?
C10 C11 C12 C13 . . . . -178.4(8) ?
C17 N18 C13 C14 . . . . -1.0(11) ?
Ru1 N18 C13 C14 . . . . 178.9(6) ?
C17 N18 C13 C12 . . . . -179.3(7) ?
Ru1 N18 C13 C12 . . . . 0.6(9) ?
N7 C12 C13 N18 . . . . -1.8(10) ?
C11 C12 C13 N18 . . . . 176.6(8) ?
N7 C12 C13 C14 . . . . 180.0(7) ?
C11 C12 C13 C14 . . . . -1.6(13) ?
N18 C13 C14 C15 . . . . 0.6(12) ?
C12 C13 C14 C15 . . . . 178.7(8) ?
C13 C14 C15 C16 . . . . 0.3(13) ?
C13 C14 C15 C20 . . . . -177.3(8) ?
C14 C15 C16 C17 . . . . -0.7(12) ?
C20 C15 C16 C17 . . . . 177.0(8) ?
C13 N18 C17 C16 . . . . 0.7(11) ?
Ru1 N18 C17 C16 . . . . -179.3(6) ?
C15 C16 C17 N18 . . . . 0.2(12) ?
C24 N23 C22 P21 . . . . 160.1(6) ?
C28 N23 C22 P21 . . . . -78.6(8) ?
C41 P21 C22 N23 . . . . 80.2(6) ?
C47 P21 C22 N23 . . . . -175.6(6) ?
Ru1 P21 C22 N23 . . . . -52.2(6) ?
C22 N23 C24 C25 . . . . -173.6(7) ?
C28 N23 C24 C25 . . . . 61.2(9) ?
N23 C24 C25 N26 . . . . -55.0(11) ?
C29 N26 C25 C24 . . . . -157.1(8) ?
C27 N26 C25 C24 . . . . 46.6(11) ?
C29 N26 C27 C28 . . . . 156.2(8) ?
C25 N26 C27 C28 . . . . -46.5(11) ?
C22 N23 C28 C27 . . . . 175.0(7) ?
C24 N23 C28 C27 . . . . -60.8(9) ?
N26 C27 C28 N23 . . . . 55.0(10) ?
C27 N26 C29 C37 . . . . -3.4(13) ?
C25 N26 C29 C37 . . . . -158.4(9) ?
C27 N26 C29 C30 . . . . 176.8(8) ?
C25 N26 C29 C30 . . . . 21.9(13) ?
O32 N31 C30 C29 . . . . 176.4(9) ?
O32 N31 C30 C34 . . . . 2.1(10) ?
N26 C29 C30 N31 . . . . -1.4(15) ?
C37 C29 C30 N31 . . . . 178.8(9) ?
N26 C29 C30 C34 . . . . 172.2(8) ?
C37 C29 C30 C34 . . . . -7.5(12) ?
O32 N33 C34 C35 . . . . -179.6(9) ?
O32 N33 C34 C30 . . . . 1.8(10) ?
N31 C30 C34 N33 . . . . -2.5(11) ?
C29 C30 C34 N33 . . . . -177.3(8) ?
N31 C30 C34 C35 . . . . 178.6(8) ?
C29 C30 C34 C35 . . . . 3.9(13) ?
N33 C34 C35 C36 . . . . -176.3(9) ?
C30 C34 C35 C36 . . . . 2.3(13) ?
N33 C34 C35 N38 . . . . 3.0(16) ?
C30 C34 C35 N38 . . . . -178.5(8) ?
O39 N38 C35 C36 . . . . -174.0(9) ?
O40 N38 C35 C36 . . . . 2.6(14) ?
O39 N38 C35 C34 . . . . 6.8(14) ?
O40 N38 C35 C34 . . . . -176.7(9) ?
C34 C35 C36 C37 . . . . -4.3(14) ?
N38 C35 C36 C37 . . . . 176.4(9) ?
C35 C36 C37 C29 . . . . 0.3(14) ?
N26 C29 C37 C36 . . . . -174.3(8) ?
C30 C29 C37 C36 . . . . 5.5(13) ?
C22 P21 C41 C46 . . . . 50.9(8) ?
C47 P21 C41 C46 . . . . -53.9(8) ?
Ru1 P21 C41 C46 . . . . -178.8(6) ?
C22 P21 C41 C42 . . . . -131.3(7) ?
C47 P21 C41 C42 . . . . 123.9(7) ?
Ru1 P21 C41 C42 . . . . -0.9(8) ?
C46 C41 C42 C43 . . . . -5.6(14) ?
P21 C41 C42 C43 . . . . 176.4(8) ?
C41 C42 C43 C44 . . . . 5.7(17) ?
C42 C43 C44 C45 . . . . -2.8(18) ?
C43 C44 C45 C46 . . . . 0.0(17) ?
C44 C45 C46 C41 . . . . -0.2(16) ?
C42 C41 C46 C45 . . . . 2.9(14) ?
P21 C41 C46 C45 . . . . -179.2(8) ?
C41 P21 C47 C52 . . . . 152.1(7) ?
C22 P21 C47 C52 . . . . 45.5(7) ?
Ru1 P21 C47 C52 . . . . -79.3(7) ?
C41 P21 C47 C48 . . . . -38.3(7) ?
C22 P21 C47 C48 . . . . -145.0(7) ?
Ru1 P21 C47 C48 . . . . 90.2(7) ?
C52 C47 C48 C49 . . . . 0.6(13) ?
P21 C47 C48 C49 . . . . -168.9(7) ?
C47 C48 C49 C50 . . . . 0.8(14) ?
C48 C49 C50 C51 . . . . -2.7(15) ?
C49 C50 C51 C52 . . . . 3.1(15) ?
C48 C47 C52 C51 . . . . -0.2(12) ?
P21 C47 C52 C51 . . . . 169.3(7) ?
C50 C51 C52 C47 . . . . -1.7(14) ?



####################################################################### 
# 
# 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_RT322
_database_code_depnum_ccdc_archive 'CCDC 2476798'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2025-10-21 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H39 N7 O5 P Ru, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H43 Cl4 F6 N7 O5 P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         1144.64

_chemical_melting_point          ?

_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                   11.8831(7)
_cell_length_b                   19.9377(11)
_cell_length_c                   20.9074(12)
_cell_angle_alpha                70.752(2)
_cell_angle_beta                 85.908(2)
_cell_angle_gamma                88.956(2)
_cell_volume                     4664.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9848
_cell_measurement_theta_min      2.7796
_cell_measurement_theta_max      28.0190
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320

_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'
_diffrn_source_power             ?
_diffrn_source_current           20
_diffrn_source_voltage           50
_diffrn_detector                 CPAD
_diffrn_detector_type            'PHOTON II'
_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            176238
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
Residual positive electron density peaks have been detected.
The most prominent peak is located in proximity to a dichloromethane
 solvent molecule and may be indicative of disorder
 that could not be adequately modeled.
Q2 is quite close to a Ru atom, 1.69 A, and may correspond to 
a ghost peak near a heavy atom. Q3 is located in the 
fluorine region of a PF6 anion that has already 
been refined with disorder. 
It might indicate additional diffuse disorder, although the 
electron density of this peak is significantly lower, 
approximately one quarter, compared to the peaks 
already identified and refined as fluorine atoms.
;

_reflns_number_total             23334
_reflns_number_gt                17730
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1781
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.135
_refine_ls_number_reflns         23334
_refine_ls_number_parameters     1468
_refine_ls_number_restraints     186
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+31.1981P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.669
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
P P 0.1023 0.0942 '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'

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.70305(4) 0.04933(2) 0.64608(2) 0.02472(10) Uani d . . . 1.000000 . .
P P23 0.68278(12) 0.05856(6) 0.75324(6) 0.0243(3) Uani d . . . 1.000000 . .
O O19 0.4463(3) 0.33567(18) 0.55523(19) 0.0259(7) Uani d . . . 1.000000 . .
O O21 1.0605(3) 0.2929(2) 0.5682(2) 0.0314(8) Uani d . . . 1.000000 . .
O O50 1.2930(3) -0.2182(3) 0.9366(3) 0.0565(14) Uani d . . . 1.000000 . .
O O53 1.1267(5) -0.4902(3) 0.9817(4) 0.086(2) Uani d . . . 1.000000 . .
O O54 1.2796(4) -0.4357(3) 0.9883(2) 0.0534(13) Uani d . . . 1.000000 . .
N N7 0.6106(3) 0.1422(2) 0.61013(19) 0.0192(8) Uani d . . . 1.000000 . .
N N18 0.8249(4) 0.1302(2) 0.6203(2) 0.0229(8) Uani d . . . 1.000000 . .
N N37 0.8542(4) -0.0373(2) 0.8042(2) 0.0271(9) Uani d . . . 1.000000 . .
N N40 0.9626(4) -0.1699(2) 0.8657(2) 0.0298(10) Uani d . . . 1.000000 . .
N N49 1.1967(4) -0.1860(3) 0.9097(3) 0.0420(13) Uani d . . . 1.000000 . .
N N51 1.2867(4) -0.2916(4) 0.9564(3) 0.0504(15) Uani d . . . 1.000000 . .
N N52 1.1807(5) -0.4362(3) 0.9767(3) 0.0492(14) Uani d . . . 1.000000 . .
C C2 0.6024(5) -0.0385(3) 0.6371(3) 0.0315(12) Uani d . . . 1.000000 . .
H H2 0.519046 -0.045632 0.646892 0.038000 Uiso calc U . R 1.000000 . .
C C3 0.6600(7) -0.0028(3) 0.5727(3) 0.0447(17) Uani d . . . 1.000000 . .
H H3 0.623475 0.020608 0.529285 0.054000 Uiso calc U . R 1.000000 . .
C C4 0.7760(7) -0.0085(3) 0.5801(3) 0.0460(18) Uani d . . . 1.000000 . .
H H4 0.836024 0.010304 0.542559 0.055000 Uiso calc U . R 1.000000 . .
C C5 0.7958(5) -0.0472(3) 0.6493(3) 0.0359(13) Uani d . . . 1.000000 . .
H H5 0.870527 -0.061932 0.668462 0.043000 Uiso calc U . R 1.000000 . .
C C6 0.6878(5) -0.0657(2) 0.6839(3) 0.0281(11) Uani d . . . 1.000000 . .
H H6 0.673650 -0.095334 0.732656 0.034000 Uiso calc U . R 1.000000 . .
C C8 0.4978(4) 0.1445(3) 0.6080(2) 0.0243(10) Uani d . . . 1.000000 . .
H H8 0.457714 0.100894 0.619514 0.029000 Uiso calc U . R 1.000000 . .
C C9 0.4374(4) 0.2066(3) 0.5902(2) 0.0240(10) Uani d . . . 1.000000 . .
H H9 0.357510 0.205690 0.589805 0.029000 Uiso calc U . R 1.000000 . .
C C10 0.4952(4) 0.2710(3) 0.5728(2) 0.0208(9) Uani d . . . 1.000000 . .
C C11 0.6117(4) 0.2700(2) 0.5729(2) 0.0192(9) Uani d . . . 1.000000 . .
H H11 0.653339 0.313233 0.560017 0.023000 Uiso calc U . R 1.000000 . .
C C12 0.6661(4) 0.2061(2) 0.5919(2) 0.0195(9) Uani d . . . 1.000000 . .
C C13 0.7897(4) 0.1981(2) 0.5955(2) 0.0197(9) Uani d . . . 1.000000 . .
C C14 0.8647(4) 0.2555(3) 0.5774(2) 0.0211(9) Uani d . . . 1.000000 . .
H H14 0.837743 0.302809 0.561130 0.025000 Uiso calc U . R 1.000000 . .
C C15 0.9795(4) 0.2422(3) 0.5838(3) 0.0268(10) Uani d . . . 1.000000 . .
C C16 1.0153(5) 0.1720(3) 0.6080(3) 0.0299(11) Uani d . . . 1.000000 . .
H H16 1.093235 0.161463 0.612165 0.036000 Uiso calc U . R 1.000000 . .
C C17 0.9369(5) 0.1183(3) 0.6258(3) 0.0298(11) Uani d . . . 1.000000 . .
H H17 0.962261 0.070642 0.642702 0.036000 Uiso calc U . R 1.000000 . .
C C20 0.3242(4) 0.3367(3) 0.5584(3) 0.0314(12) Uani d . . . 1.000000 . .
H H20A 0.294457 0.311380 0.604944 0.047000 Uiso calc U . R 1.000000 . .
H H20B 0.297377 0.313404 0.527685 0.047000 Uiso calc U . R 1.000000 . .
H H20C 0.298078 0.385995 0.544685 0.047000 Uiso calc U . R 1.000000 . .
C C22 1.0242(5) 0.3653(3) 0.5517(3) 0.0365(13) Uani d . . . 1.000000 . .
H H22A 1.090263 0.396590 0.542518 0.055000 Uiso calc U . R 1.000000 . .
H H22B 0.976955 0.370835 0.590020 0.055000 Uiso calc U . R 1.000000 . .
H H22C 0.980553 0.377850 0.511412 0.055000 Uiso calc U . R 1.000000 . .
C C24 0.5642(4) 0.0132(3) 0.8107(2) 0.0236(10) Uani d . . . 1.000000 . .
C C25 0.4774(5) -0.0136(3) 0.7855(3) 0.0329(12) Uani d . . . 1.000000 . .
H H25 0.481148 -0.009545 0.738853 0.039000 Uiso calc U . R 1.000000 . .
C C26 0.3856(5) -0.0462(4) 0.8274(3) 0.0404(14) Uani d . . . 1.000000 . .
H H26 0.326854 -0.064561 0.809304 0.048000 Uiso calc U . R 1.000000 . .
C C27 0.3778(5) -0.0524(3) 0.8952(3) 0.0355(13) Uani d . . . 1.000000 . .
H H27 0.314283 -0.075110 0.923809 0.043000 Uiso calc U . R 1.000000 . .
C C28 0.4635(5) -0.0253(3) 0.9212(3) 0.0301(11) Uani d . . . 1.000000 . .
H H28 0.458645 -0.029598 0.967901 0.036000 Uiso calc U . R 1.000000 . .
C C29 0.5562(5) 0.0079(3) 0.8797(2) 0.0270(10) Uani d . . . 1.000000 . .
H H29 0.614119 0.027101 0.897642 0.032000 Uiso calc U . R 1.000000 . .
C C30 0.6773(15) 0.1500(9) 0.7543(8) 0.022(3) Uani d U P . 0.67(3) A 1
C C31 0.5688(15) 0.1792(7) 0.7570(7) 0.027(3) Uani d U P . 0.67(3) A 1
H H31 0.504583 0.148901 0.765969 0.033000 Uiso calc U P R 0.67(3) A 1
C C32 0.5531(14) 0.2525(7) 0.7467(6) 0.032(3) Uani d U P . 0.67(3) A 1
H H32 0.479331 0.271078 0.748996 0.038000 Uiso calc U P R 0.67(3) A 1
C C33 0.6448(17) 0.2960(6) 0.7336(6) 0.030(3) Uani d U P . 0.67(3) A 1
H H33 0.635112 0.345437 0.725473 0.036000 Uiso calc U P R 0.67(3) A 1
C C34 0.7518(15) 0.2683(5) 0.7321(5) 0.029(3) Uani d U P . 0.67(3) A 1
H H34 0.815143 0.299249 0.723331 0.034000 Uiso calc U P R 0.67(3) A 1
C C35 0.7698(15) 0.1955(8) 0.7431(8) 0.028(3) Uani d U P . 0.67(3) A 1
H H35 0.844333 0.177542 0.742971 0.034000 Uiso calc U P R 0.67(3) A 1
C C30' 0.642(2) 0.1508(16) 0.7546(15) 0.011(5) Uani d U P . 0.33(3) A 2
C C31' 0.530(2) 0.1716(12) 0.7564(12) 0.014(4) Uani d U P . 0.33(3) A 2
H H31' 0.470692 0.138167 0.764264 0.017000 Uiso calc U P R 0.33(3) A 2
C C32' 0.508(3) 0.2434(12) 0.7464(12) 0.028(5) Uani d U P . 0.33(3) A 2
H H32' 0.432293 0.259337 0.747302 0.033000 Uiso calc U P R 0.33(3) A 2
C C33' 0.596(3) 0.2914(14) 0.7351(12) 0.029(5) Uani d U P . 0.33(3) A 2
H H33' 0.578879 0.339916 0.727786 0.034000 Uiso calc U P R 0.33(3) A 2
C C34' 0.701(3) 0.2729(12) 0.7342(10) 0.025(5) Uani d U P . 0.33(3) A 2
H H34' 0.759132 0.307377 0.727759 0.030000 Uiso calc U P R 0.33(3) A 2
C C35' 0.732(2) 0.1980(14) 0.7431(13) 0.015(5) Uani d U P . 0.33(3) A 2
H H35' 0.807960 0.183069 0.741197 0.018000 Uiso calc U P R 0.33(3) A 2
C C36 0.8091(5) 0.0314(3) 0.8020(3) 0.0272(11) Uani d . . . 1.000000 . .
H H36A 0.868759 0.067782 0.781853 0.033000 Uiso calc U . R 1.000000 . .
H H36B 0.790021 0.030609 0.849078 0.033000 Uiso calc U . R 1.000000 . .
C C38 0.9745(5) -0.0409(3) 0.8162(3) 0.0314(12) Uani d . . . 1.000000 . .
H H38A 0.984588 -0.035204 0.860668 0.038000 Uiso calc U . R 1.000000 . .
H H38B 1.015212 -0.001608 0.780576 0.038000 Uiso calc U . R 1.000000 . .
C C39 1.0233(5) -0.1104(3) 0.8154(3) 0.0380(13) Uani d . . . 1.000000 . .
H H39A 1.018924 -0.114313 0.769625 0.046000 Uiso calc U . R 1.000000 . .
H H39B 1.103761 -0.112271 0.825181 0.046000 Uiso calc U . R 1.000000 . .
C C41 0.8414(4) -0.1670(3) 0.8573(3) 0.0315(12) Uani d . . . 1.000000 . .
H H41A 0.802563 -0.205466 0.894722 0.038000 Uiso calc U . R 1.000000 . .
H H41B 0.827067 -0.174122 0.813881 0.038000 Uiso calc U . R 1.000000 . .
C C42 0.7957(4) -0.0957(3) 0.8574(3) 0.0282(11) Uani d . . . 1.000000 . .
H H42A 0.714085 -0.093591 0.850263 0.034000 Uiso calc U . R 1.000000 . .
H H42B 0.805020 -0.090438 0.902207 0.034000 Uiso calc U . R 1.000000 . .
C C43 1.0124(4) -0.2338(3) 0.8933(3) 0.0287(11) Uani d . . . 1.000000 . .
C C44 1.1286(4) -0.2379(3) 0.9122(3) 0.0302(11) Uani d . . . 1.000000 . .
C C45 1.1838(4) -0.3045(3) 0.9420(3) 0.0332(12) Uani d . . . 1.000000 . .
C C46 1.1246(5) -0.3683(3) 0.9521(3) 0.0366(13) Uani d . . . 1.000000 . .
C C47 1.0146(5) -0.3639(3) 0.9361(3) 0.0384(13) Uani d . . . 1.000000 . .
H H47 0.973574 -0.406688 0.943946 0.046000 Uiso calc U . R 1.000000 . .
C C48 0.9597(5) -0.2986(3) 0.9082(3) 0.0327(12) Uani d . . . 1.000000 . .
H H48 0.882492 -0.299239 0.899348 0.039000 Uiso calc U . R 1.000000 . .
C C1U 0.1713(12) 0.1316(9) 0.8005(8) 0.052(3) Uani d . P . 0.633(5) B 1
H H1UA 0.179455 0.093703 0.779592 0.062000 Uiso calc U P R 0.633(5) B 1
H H1UB 0.189871 0.110967 0.848481 0.062000 Uiso calc U P R 0.633(5) B 1
Cl Cl2U 0.2651(3) 0.1994(3) 0.7586(3) 0.121(2) Uani d . P . 0.633(5) B 1
Cl Cl3U 0.0338(2) 0.1603(2) 0.79775(16) 0.0599(10) Uani d . P . 0.633(5) B 1
C C1" 0.159(3) 0.1518(16) 0.8175(14) 0.069(9) Uani d . P . 0.367(5) B 2
H H1A" 0.219552 0.162731 0.842386 0.083000 Uiso calc U P R 0.367(5) B 2
H H2A" 0.102995 0.120163 0.850894 0.083000 Uiso calc U P R 0.367(5) B 2
Cl Cl2" 0.2138(5) 0.1102(3) 0.7615(3) 0.0673(18) Uani d . P . 0.367(5) B 2
Cl Cl3" 0.0911(10) 0.2325(5) 0.7694(4) 0.125(4) Uani d . P . 0.367(5) B 2
Ru Ru1A 0.69522(3) 0.44588(2) 0.35761(2) 0.02043(9) Uani d . . . 1.000000 . .
P P23A 0.69945(11) 0.44814(8) 0.24686(6) 0.0277(3) Uani d . . . 1.000000 . .
O O19A 0.4105(3) 0.16848(19) 0.4395(2) 0.0286(8) Uani d . . . 1.000000 . .
O O21A 1.0297(3) 0.19355(19) 0.4277(2) 0.0310(8) Uani d . . . 1.000000 . .
O O50A 1.2962(3) 0.7628(3) 0.1063(2) 0.0491(12) Uani d . . . 1.000000 . .
O O53A 1.2130(4) 0.9772(3) 0.0211(2) 0.0489(12) Uani d . . . 1.000000 . .
O O54A 1.0857(4) 1.0001(3) -0.0531(2) 0.0458(11) Uani d . . . 1.000000 . .
N N7A 0.5920(3) 0.3565(2) 0.38525(19) 0.0169(7) Uani d . . . 1.000000 . .
N N18A 0.8081(3) 0.3621(2) 0.3777(2) 0.0203(8) Uani d . . . 1.000000 . .
N N37A 0.8501(10) 0.5689(7) 0.2022(7) 0.028(3) Uani d . P . 0.493(12) C 1
N N37' 0.8543(10) 0.5471(9) 0.1807(7) 0.033(3) Uani d . P . 0.507(12) C 2
N N49A 1.2074(4) 0.7175(3) 0.1128(2) 0.0457(14) Uani d . . . 1.000000 . .
N N51A 1.2719(4) 0.8335(4) 0.0738(3) 0.0482(15) Uani d . . . 1.000000 . .
N N52A 1.1330(4) 0.9587(3) -0.0046(2) 0.0400(12) Uani d . . . 1.000000 . .
C C2A 0.6447(5) 0.4882(3) 0.4411(3) 0.0305(11) Uani d . . . 1.000000 . .
H H2A 0.604796 0.460744 0.485589 0.037000 Uiso calc U . R 1.000000 . .
C C3A 0.7622(5) 0.4951(3) 0.4278(3) 0.0313(12) Uani d . . . 1.000000 . .
H H3A 0.819561 0.473525 0.461359 0.038000 Uiso calc U . R 1.000000 . .
C C4A 0.7863(5) 0.5395(3) 0.3587(3) 0.0334(12) Uani d . . . 1.000000 . .
H H4A 0.862298 0.556458 0.335940 0.040000 Uiso calc U . R 1.000000 . .
C C5A 0.6802(5) 0.5602(3) 0.3316(3) 0.0309(12) Uani d . . . 1.000000 . .
H H5A 0.669063 0.593939 0.285042 0.037000 Uiso calc U . R 1.000000 . .
C C6A 0.5917(4) 0.5275(3) 0.3814(3) 0.0280(11) Uani d . . . 1.000000 . .
H H6A 0.508794 0.534669 0.376622 0.034000 Uiso calc U . R 1.000000 . .
C C8A 0.4790(4) 0.3577(3) 0.3870(2) 0.0202(9) Uani d . . . 1.000000 . .
H H8A 0.442488 0.402459 0.375742 0.024000 Uiso calc U . R 1.000000 . .
C C9A 0.4125(4) 0.2969(3) 0.4045(2) 0.0226(10) Uani d . . . 1.000000 . .
H H9A 0.332608 0.300307 0.405613 0.027000 Uiso calc U . R 1.000000 . .
C C10A 0.4649(4) 0.2310(3) 0.4204(2) 0.0223(9) Uani d . . . 1.000000 . .
C C11A 0.5823(4) 0.2288(3) 0.4181(2) 0.0200(9) Uani d . . . 1.000000 . .
H H11A 0.620384 0.184567 0.428244 0.024000 Uiso calc U . R 1.000000 . .
C C12A 0.6427(4) 0.2915(2) 0.4008(2) 0.0174(9) Uani d . . . 1.000000 . .
C C13A 0.7672(4) 0.2954(2) 0.3978(2) 0.0169(8) Uani d . . . 1.000000 . .
C C14A 0.8366(4) 0.2354(3) 0.4150(2) 0.0200(9) Uani d . . . 1.000000 . .
H H14A 0.805147 0.188968 0.428804 0.024000 Uiso calc U . R 1.000000 . .
C C15A 0.9526(4) 0.2455(3) 0.4114(2) 0.0230(10) Uani d . . . 1.000000 . .
C C16A 0.9953(4) 0.3148(3) 0.3898(3) 0.0307(12) Uani d . . . 1.000000 . .
H H16A 1.074323 0.323115 0.386420 0.037000 Uiso calc U . R 1.000000 . .
C C17A 0.9217(4) 0.3706(3) 0.3737(3) 0.0274(11) Uani d . . . 1.000000 . .
H H17A 0.951652 0.417540 0.358906 0.033000 Uiso calc U . R 1.000000 . .
C C20A 0.2895(4) 0.1700(3) 0.4444(3) 0.0333(12) Uani d . . . 1.000000 . .
H H20D 0.263414 0.193911 0.476807 0.050000 Uiso calc U . R 1.000000 . .
H H20E 0.259986 0.121260 0.460057 0.050000 Uiso calc U . R 1.000000 . .
H H20F 0.262520 0.195804 0.399725 0.050000 Uiso calc U . R 1.000000 . .
C C22A 0.9884(4) 0.1220(3) 0.4514(3) 0.0325(12) Uani d . . . 1.000000 . .
H H22D 0.935835 0.115087 0.491391 0.049000 Uiso calc U . R 1.000000 . .
H H22E 1.051815 0.089171 0.463625 0.049000 Uiso calc U . R 1.000000 . .
H H22F 0.949258 0.112645 0.415482 0.049000 Uiso calc U . R 1.000000 . .
C C24A 0.7118(14) 0.3663(9) 0.2354(8) 0.019(3) Uani d U P . 0.52(3) C 1
C C25A 0.6154(18) 0.3324(9) 0.2331(9) 0.030(4) Uani d U P . 0.52(3) C 1
H H25A 0.546119 0.357342 0.231063 0.036000 Uiso calc U P R 0.52(3) C 1
C C26A 0.6133(17) 0.2618(9) 0.2334(8) 0.039(4) Uani d U P . 0.52(3) C 1
H H26A 0.544815 0.240249 0.229225 0.047000 Uiso calc U P R 0.52(3) C 1
C C27A 0.7130(19) 0.2246(8) 0.2400(7) 0.034(4) Uani d U P . 0.52(3) C 1
H H27A 0.713846 0.175701 0.243976 0.041000 Uiso calc U P R 0.52(3) C 1
C C28A 0.8106(18) 0.2592(9) 0.2408(7) 0.038(4) Uani d U P . 0.52(3) C 1
H H28A 0.879761 0.234217 0.242901 0.046000 Uiso calc U P R 0.52(3) C 1
C C29A 0.8129(16) 0.3304(9) 0.2387(8) 0.033(4) Uani d U P . 0.52(3) C 1
H H29A 0.882082 0.353196 0.239578 0.040000 Uiso calc U P R 0.52(3) C 1
C C24' 0.6764(17) 0.3527(9) 0.2379(9) 0.019(3) Uani d U P . 0.48(3) C 2
C C25' 0.5737(18) 0.3250(10) 0.2386(9) 0.026(4) Uani d U P . 0.48(3) C 2
H H25' 0.508721 0.353974 0.236565 0.032000 Uiso calc U P R 0.48(3) C 2
C C26' 0.5616(18) 0.2555(9) 0.2424(9) 0.038(4) Uani d U P . 0.48(3) C 2
H H26' 0.488243 0.237156 0.242724 0.046000 Uiso calc U P R 0.48(3) C 2
C C27' 0.653(2) 0.2120(9) 0.2455(8) 0.043(4) Uani d U P . 0.48(3) C 2
H H27' 0.641902 0.163846 0.248829 0.052000 Uiso calc U P R 0.48(3) C 2
C C28' 0.7621(18) 0.2383(10) 0.2439(8) 0.034(4) Uani d U P . 0.48(3) C 2
H H28' 0.825712 0.208562 0.244569 0.040000 Uiso calc U P R 0.48(3) C 2
C C29' 0.7767(16) 0.3094(10) 0.2413(8) 0.030(4) Uani d U P . 0.48(3) C 2
H H29' 0.849438 0.328099 0.241720 0.036000 Uiso calc U P R 0.48(3) C 2
C C30A 0.5842(4) 0.4926(3) 0.1952(3) 0.0263(10) Uani d . . . 1.000000 . .
C C31A 0.4962(4) 0.5236(3) 0.2231(3) 0.0262(10) Uani d . . . 1.000000 . .
H H31A 0.496162 0.521968 0.269089 0.031000 Uiso calc U . R 1.000000 . .
C C32A 0.4087(5) 0.5570(3) 0.1840(3) 0.0328(12) Uani d . . . 1.000000 . .
H H32A 0.350007 0.578859 0.203221 0.039000 Uiso calc U . R 1.000000 . .
C C33A 0.4059(5) 0.5587(3) 0.1183(3) 0.0357(13) Uani d . . . 1.000000 . .
H H33A 0.345815 0.581696 0.091830 0.043000 Uiso calc U . R 1.000000 . .
C C34A 0.4913(5) 0.5268(3) 0.0906(3) 0.0385(13) Uani d . . . 1.000000 . .
H H34A 0.488826 0.527308 0.045166 0.046000 Uiso calc U . R 1.000000 . .
C C35A 0.5793(5) 0.4944(3) 0.1275(3) 0.0364(13) Uani d . . . 1.000000 . .
H H35A 0.637485 0.472938 0.107478 0.044000 Uiso calc U . R 1.000000 . .
C C36A 0.8338(15) 0.4998(10) 0.1971(9) 0.024(3) Uani d . P . 0.493(12) C 1
H H36C 0.900751 0.470667 0.213510 0.028000 Uiso calc U P R 0.493(12) C 1
H H36D 0.830280 0.505081 0.148487 0.028000 Uiso calc U P R 0.493(12) C 1
C C36' 0.8253(16) 0.4743(10) 0.1916(10) 0.026(3) Uani d . P . 0.507(12) C 2
H H36E 0.888374 0.443299 0.211948 0.031000 Uiso calc U P R 0.507(12) C 2
H H36F 0.813592 0.468140 0.147486 0.031000 Uiso calc U P R 0.507(12) C 2
C C43A 1.0095(5) 0.7408(4) 0.0767(3) 0.0462(17) Uani d . . . 1.000000 . .
C C44A 1.1247(5) 0.7601(4) 0.0853(3) 0.0401(15) Uani d . . . 1.000000 . .
C C45A 1.1640(5) 0.8315(4) 0.0610(3) 0.0405(15) Uani d . . . 1.000000 . .
C C46A 1.0955(5) 0.8864(4) 0.0231(3) 0.0368(13) Uani d . . . 1.000000 . .
C C47A 0.9880(5) 0.8680(4) 0.0142(3) 0.0364(13) Uani d . . . 1.000000 . .
H H47A 0.940162 0.904244 -0.011222 0.044000 Uiso calc U . R 1.000000 . .
C C48A 0.9460(5) 0.7986(3) 0.0407(3) 0.0368(14) Uani d . . . 1.000000 . .
H H48A 0.870063 0.790307 0.033768 0.044000 Uiso calc U . R 1.000000 . .
C C38A 0.7978(8) 0.6261(6) 0.1508(5) 0.029(3) Uani d . P . 0.493(12) C 1
H H38C 0.791646 0.668206 0.165941 0.035000 Uiso calc U P R 0.493(12) C 1
H H38D 0.720401 0.611389 0.146383 0.035000 Uiso calc U P R 0.493(12) C 1
C C39A 0.8622(10) 0.6468(7) 0.0818(6) 0.028(3) Uani d . P . 0.493(12) C 1
H H39C 0.863242 0.606357 0.064188 0.033000 Uiso calc U P R 0.493(12) C 1
H H39D 0.824479 0.687247 0.049389 0.033000 Uiso calc U P R 0.493(12) C 1
N N40A 0.9801(11) 0.6672(7) 0.0879(6) 0.029(3) Uani d . P . 0.493(12) C 1
C C41A 1.0342(10) 0.6067(7) 0.1350(7) 0.041(4) Uani d . P . 0.493(12) C 1
H H41C 1.112781 0.619393 0.139384 0.049000 Uiso calc U P R 0.493(12) C 1
H H41D 1.036455 0.566354 0.117269 0.049000 Uiso calc U P R 0.493(12) C 1
C C42A 0.9700(11) 0.5855(8) 0.2033(8) 0.035(3) Uani d . P . 0.493(12) C 1
H H42C 1.006588 0.543337 0.234074 0.042000 Uiso calc U P R 0.493(12) C 1
H H42D 0.975292 0.624607 0.222327 0.042000 Uiso calc U P R 0.493(12) C 1
C C38' 0.8196(10) 0.5939(7) 0.1157(6) 0.038(3) Uani d . P . 0.507(12) C 2
H H38E 0.737648 0.587635 0.113512 0.045000 Uiso calc U P R 0.507(12) C 2
H H38F 0.859519 0.580224 0.078776 0.045000 Uiso calc U P R 0.507(12) C 2
C C39' 0.8432(10) 0.6700(8) 0.1047(8) 0.040(3) Uani d . P . 0.507(12) C 2
H H39E 0.822745 0.699179 0.058712 0.048000 Uiso calc U P R 0.507(12) C 2
H H39F 0.796616 0.685684 0.138260 0.048000 Uiso calc U P R 0.507(12) C 2
N N40' 0.9630(11) 0.6807(8) 0.1115(7) 0.037(3) Uani d . P . 0.507(12) C 2
C C41' 1.0032(11) 0.6323(8) 0.1755(7) 0.048(4) Uani d U P . 0.507(12) C 2
H H41E 0.965870 0.643776 0.214402 0.057000 Uiso calc U P R 0.507(12) C 2
H H41F 1.085639 0.638288 0.175940 0.057000 Uiso calc U P R 0.507(12) C 2
C C42' 0.9769(12) 0.5568(9) 0.1818(8) 0.047(4) Uani d . P . 0.507(12) C 2
H H42E 1.016943 0.544812 0.143859 0.056000 Uiso calc U P R 0.507(12) C 2
H H42F 1.003642 0.524275 0.224891 0.056000 Uiso calc U P R 0.507(12) C 2
P P1L 0.18977(11) 0.50827(7) 0.36949(7) 0.0270(3) Uani d . . . 1.000000 . .
F F2L 0.1638(4) 0.4541(2) 0.3313(2) 0.0579(11) Uani d . . . 1.000000 . .
F F3L 0.3171(3) 0.5145(2) 0.3393(2) 0.0519(10) Uani d . . . 1.000000 . .
F F4L 0.2153(3) 0.5643(2) 0.4068(2) 0.0547(10) Uani d . . . 1.000000 . .
F F5L 0.0618(3) 0.5007(2) 0.3997(3) 0.0596(12) Uani d . . . 1.000000 . .
F F6L 0.1553(4) 0.5723(2) 0.3063(2) 0.0607(12) Uani d . . . 1.000000 . .
F F7L 0.2233(4) 0.4447(3) 0.4328(2) 0.0810(16) Uani d . . . 1.000000 . .
P P1M 0.22477(12) -0.01194(8) 0.62816(7) 0.0324(3) Uani d . . . 1.000000 . .
F F2M 0.3008(19) -0.0506(11) 0.6865(9) 0.049(4) Uani d U P . 0.44(3) D 1
F F3M 0.3373(11) 0.0221(11) 0.5791(8) 0.059(5) Uani d . P . 0.44(3) D 1
F F4M 0.155(2) 0.0255(14) 0.5658(11) 0.083(8) Uani d . P . 0.44(3) D 1
F F5M 0.1115(15) -0.0392(14) 0.6673(8) 0.080(5) Uani d U P . 0.44(3) D 1
F F6M 0.2433(19) -0.0810(11) 0.6032(14) 0.072(7) Uani d . P . 0.44(3) D 1
F F7M 0.2150(19) 0.0579(12) 0.6476(19) 0.096(10) Uani d . P . 0.44(3) D 1
F F2' 0.3264(16) -0.0340(13) 0.6774(11) 0.082(6) Uani d U P . 0.56(3) D 2
F F3' 0.302(2) 0.0486(13) 0.5847(10) 0.117(8) Uani d U P . 0.56(3) D 2
F F5' 0.1445(12) -0.0762(9) 0.6743(5) 0.069(4) Uani d U P . 0.56(3) D 2
F F4' 0.1257(17) 0.0151(8) 0.5785(10) 0.066(5) Uani d . P . 0.56(3) D 2
F F6' 0.2630(15) -0.0610(10) 0.5875(7) 0.054(4) Uani d U P . 0.56(3) D 2
F F7' 0.1757(18) 0.0322(10) 0.6758(9) 0.079(5) Uani d . P . 0.56(3) D 2
Cl Cl2R 0.43650(13) 0.22624(10) 0.10040(9) 0.0493(4) Uani d . . . 1.000000 . .
Cl Cl3R 0.33247(12) 0.36745(10) 0.05430(9) 0.0494(4) Uani d . . . 1.000000 . .
C C1R 0.4594(5) 0.3183(4) 0.0669(4) 0.0463(16) Uani d . . . 1.000000 . .
H H1RA 0.504360 0.329491 0.022869 0.056000 Uiso calc U . R 1.000000 . .
H H1RB 0.503882 0.333294 0.098126 0.056000 Uiso calc U . R 1.000000 . .
Cl Cl2S 0.66121(13) 0.86980(10) 0.04295(9) 0.0493(4) Uani d . . . 1.000000 . .
Cl Cl3S 0.57013(15) 0.72458(10) 0.08933(10) 0.0545(4) Uani d . . . 1.000000 . .
C C1S 0.5386(5) 0.8158(3) 0.0631(3) 0.0423(14) Uani d . . . 1.000000 . .
H H1SA 0.491798 0.826234 0.099704 0.051000 Uiso calc U . R 1.000000 . .
H H1SB 0.493823 0.827665 0.022652 0.051000 Uiso calc U . R 1.000000 . .
Cl Cl2T 0.2636(3) 0.29615(13) 0.25125(13) 0.1073(11) Uani d . . . 1.000000 . .
Cl Cl3T 0.1353(2) 0.41975(18) 0.18141(14) 0.0942(9) Uani d . . . 1.000000 . .
C C1T 0.2606(6) 0.3882(4) 0.2188(4) 0.0530(17) Uani d . . . 1.000000 . .
H H1TA 0.324751 0.405234 0.184529 0.064000 Uiso calc U . R 1.000000 . .
H H1TB 0.270027 0.407754 0.255893 0.064000 Uiso calc U . R 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N7 . 2.080(4) ?
Ru1 N18 . 2.095(4) ?
Ru1 C6 . 2.171(5) ?
Ru1 C5 . 2.184(5) ?
Ru1 C4 . 2.197(5) ?
Ru1 C2 . 2.204(5) ?
Ru1 C3 . 2.209(6) ?
Ru1 P23 . 2.3031(13) ?
P23 C24 . 1.826(5) ?
P23 C30 . 1.830(18) ?
P23 C36 . 1.846(6) ?
P23 C30' . 1.90(3) ?
O19 C10 . 1.352(6) ?
O19 C20 . 1.448(6) ?
O21 C15 . 1.351(6) ?
O21 C22 . 1.434(7) ?
O50 N49 . 1.364(6) ?
O50 N51 . 1.386(8) ?
O53 N52 . 1.234(9) ?
O54 N52 . 1.218(7) ?
N7 C8 . 1.343(6) ?
N7 C12 . 1.370(6) ?
N18 C13 . 1.350(6) ?
N18 C17 . 1.354(7) ?
N37 C36 . 1.450(6) ?
N37 C42 . 1.464(6) ?
N37 C38 . 1.466(7) ?
N40 C43 . 1.358(7) ?
N40 C41 . 1.460(6) ?
N40 C39 . 1.461(7) ?
N49 C44 . 1.310(7) ?
N51 C45 . 1.330(7) ?
N52 C46 . 1.449(8) ?
C2 C3 . 1.429(8) ?
C2 C6 . 1.433(8) ?
C2 H2 . 1.000000 ?
C3 C4 . 1.397(10) ?
C3 H3 . 1.000000 ?
C4 C5 . 1.432(9) ?
C4 H4 . 1.000000 ?
C5 C6 . 1.419(8) ?
C5 H5 . 1.000000 ?
C6 H6 . 1.000000 ?
C8 C9 . 1.375(7) ?
C8 H8 . 0.950000 ?
C9 C10 . 1.393(7) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.384(6) ?
C11 C12 . 1.369(6) ?
C11 H11 . 0.950000 ?
C12 C13 . 1.480(6) ?
C13 C14 . 1.396(7) ?
C14 C15 . 1.392(7) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.392(7) ?
C16 C17 . 1.370(8) ?
C16 H16 . 0.950000 ?
C17 H17 . 0.950000 ?
C20 H20A . 0.980000 ?
C20 H20B . 0.980000 ?
C20 H20C . 0.980000 ?
C22 H22A . 0.980000 ?
C22 H22B . 0.980000 ?
C22 H22C . 0.980000 ?
C24 C25 . 1.382(7) ?
C24 C29 . 1.408(7) ?
C25 C26 . 1.375(8) ?
C25 H25 . 0.950000 ?
C26 C27 . 1.378(8) ?
C26 H26 . 0.950000 ?
C27 C28 . 1.384(8) ?
C27 H27 . 0.950000 ?
C28 C29 . 1.385(7) ?
C28 H28 . 0.950000 ?
C29 H29 . 0.950000 ?
C30 C35 . 1.395(19) ?
C30 C31 . 1.411(16) ?
C31 C32 . 1.416(19) ?
C31 H31 . 0.950000 ?
C32 C33 . 1.360(16) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.380(15) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.407(19) ?
C34 H34 . 0.950000 ?
C35 H35 . 0.950000 ?
C30' C31' . 1.38(3) ?
C30' C35' . 1.39(3) ?
C31' C32' . 1.40(3) ?
C31' H31' . 0.950000 ?
C32' C33' . 1.39(3) ?
C32' H32' . 0.950000 ?
C33' C34' . 1.30(3) ?
C33' H33' . 0.950000 ?
C34' C35' . 1.48(4) ?
C34' H34' . 0.950000 ?
C35' H35' . 0.950000 ?
C36 H36A . 0.990000 ?
C36 H36B . 0.990000 ?
C38 C39 . 1.495(8) ?
C38 H38A . 0.990000 ?
C38 H38B . 0.990000 ?
C39 H39A . 0.990000 ?
C39 H39B . 0.990000 ?
C41 C42 . 1.513(7) ?
C41 H41A . 0.990000 ?
C41 H41B . 0.990000 ?
C42 H42A . 0.990000 ?
C42 H42B . 0.990000 ?
C43 C48 . 1.375(8) ?
C43 C44 . 1.457(7) ?
C44 C45 . 1.436(8) ?
C45 C46 . 1.411(9) ?
C46 C47 . 1.367(8) ?
C47 C48 . 1.410(8) ?
C47 H47 . 0.950000 ?
C48 H48 . 0.950000 ?
C1U Cl3U . 1.720(15) ?
C1U Cl2U . 1.723(15) ?
C1U H1UA . 0.990000 ?
C1U H1UB . 0.990000 ?
C1" Cl2" . 1.73(2) ?
C1" Cl3" . 1.80(3) ?
C1" H1A" . 0.990000 ?
C1" H2A" . 0.990000 ?
Ru1A N18A . 2.074(4) ?
Ru1A N7A . 2.077(4) ?
Ru1A C5A . 2.168(5) ?
Ru1A C4A . 2.182(5) ?
Ru1A C6A . 2.187(5) ?
Ru1A C3A . 2.212(5) ?
Ru1A C2A . 2.219(5) ?
Ru1A P23A . 2.2978(14) ?
P23A C24A . 1.728(17) ?
P23A C36' . 1.796(19) ?
P23A C30A . 1.835(5) ?
P23A C36A . 1.952(18) ?
P23A C24' . 1.998(19) ?
O19A C10A . 1.340(6) ?
O19A C20A . 1.435(6) ?
O21A C15A . 1.343(6) ?
O21A C22A . 1.431(6) ?
O50A N49A . 1.371(7) ?
O50A N51A . 1.383(8) ?
O53A N52A . 1.243(6) ?
O54A N52A . 1.239(7) ?
N7A C8A . 1.341(6) ?
N7A C12A . 1.367(6) ?
N18A C13A . 1.344(6) ?
N18A C17A . 1.357(6) ?
N37A C36A . 1.434(18) ?
N37A C38A . 1.450(16) ?
N37A C42A . 1.473(17) ?
N37' C36' . 1.437(18) ?
N37' C38' . 1.455(16) ?
N37' C42' . 1.476(19) ?
N49A C44A . 1.322(8) ?
N51A C45A . 1.332(7) ?
N52A C46A . 1.433(8) ?
C2A C3A . 1.404(8) ?
C2A C6A . 1.421(8) ?
C2A H2A . 1.000000 ?
C3A C4A . 1.435(8) ?
C3A H3A . 1.000000 ?
C4A C5A . 1.419(7) ?
C4A H4A . 1.000000 ?
C5A C6A . 1.427(8) ?
C5A H5A . 1.000000 ?
C6A H6A . 1.000000 ?
C8A C9A . 1.388(7) ?
C8A H8A . 0.950000 ?
C9A C10A . 1.391(7) ?
C9A H9A . 0.950000 ?
C10A C11A . 1.393(6) ?
C11A C12A . 1.382(6) ?
C11A H11A . 0.950000 ?
C12A C13A . 1.479(6) ?
C13A C14A . 1.401(6) ?
C14A C15A . 1.389(6) ?
C14A H14A . 0.950000 ?
C15A C16A . 1.398(7) ?
C16A C17A . 1.370(7) ?
C16A H16A . 0.950000 ?
C17A H17A . 0.950000 ?
C20A H20D . 0.980000 ?
C20A H20E . 0.980000 ?
C20A H20F . 0.980000 ?
C22A H22D . 0.980000 ?
C22A H22E . 0.980000 ?
C22A H22F . 0.980000 ?
C24A C25A . 1.353(17) ?
C24A C29A . 1.38(2) ?
C25A C26A . 1.41(2) ?
C25A H25A . 0.950000 ?
C26A C27A . 1.38(2) ?
C26A H26A . 0.950000 ?
C27A C28A . 1.36(2) ?
C27A H27A . 0.950000 ?
C28A C29A . 1.41(2) ?
C28A H28A . 0.950000 ?
C29A H29A . 0.950000 ?
C24' C25' . 1.346(19) ?
C24' C29' . 1.45(2) ?
C25' C26' . 1.37(3) ?
C25' H25' . 0.950000 ?
C26' C27' . 1.36(2) ?
C26' H26' . 0.950000 ?
C27' C28' . 1.41(2) ?
C27' H27' . 0.950000 ?
C28' C29' . 1.41(2) ?
C28' H28' . 0.950000 ?
C29' H29' . 0.950000 ?
C30A C31A . 1.394(7) ?
C30A C35A . 1.408(7) ?
C31A C32A . 1.390(7) ?
C31A H31A . 0.950000 ?
C32A C33A . 1.366(8) ?
C32A H32A . 0.950000 ?
C33A C34A . 1.379(8) ?
C33A H33A . 0.950000 ?
C34A C35A . 1.367(8) ?
C34A H34A . 0.950000 ?
C35A H35A . 0.950000 ?
C36A H36C . 0.990000 ?
C36A H36D . 0.990000 ?
C36' H36E . 0.990000 ?
C36' H36F . 0.990000 ?
C43A N40' . 1.290(15) ?
C43A C48A . 1.394(8) ?
C43A N40A . 1.453(16) ?
C43A C44A . 1.468(8) ?
C44A C45A . 1.419(10) ?
C45A C46A . 1.406(9) ?
C46A C47A . 1.377(8) ?
C47A C48A . 1.397(9) ?
C47A H47A . 0.950000 ?
C48A H48A . 0.950000 ?
C38A C39A . 1.517(16) ?
C38A H38C . 0.990000 ?
C38A H38D . 0.990000 ?
C39A N40A . 1.491(18) ?
C39A H39C . 0.990000 ?
C39A H39D . 0.990000 ?
N40A C41A . 1.454(17) ?
C41A C42A . 1.50(2) ?
C41A H41C . 0.990000 ?
C41A H41D . 0.990000 ?
C42A H42C . 0.990000 ?
C42A H42D . 0.990000 ?
C38' C39' . 1.49(2) ?
C38' H38E . 0.990000 ?
C38' H38F . 0.990000 ?
C39' N40' . 1.467(17) ?
C39' H39E . 0.990000 ?
C39' H39F . 0.990000 ?
N40' C41' . 1.473(17) ?
C41' C42' . 1.50(2) ?
C41' H41E . 0.990000 ?
C41' H41F . 0.990000 ?
C42' H42E . 0.990000 ?
C42' H42F . 0.990000 ?
P1L F7L . 1.571(4) ?
P1L F6L . 1.578(4) ?
P1L F2L . 1.587(4) ?
P1L F3L . 1.588(3) ?
P1L F5L . 1.595(4) ?
P1L F4L . 1.602(4) ?
P1M F3' . 1.522(16) ?
P1M F5M . 1.534(14) ?
P1M F6' . 1.537(15) ?
P1M F2M . 1.553(16) ?
P1M F4M . 1.56(2) ?
P1M F7M . 1.57(2) ?
P1M F4' . 1.593(16) ?
P1M F2' . 1.603(17) ?
P1M F5' . 1.606(10) ?
P1M F7' . 1.608(18) ?
P1M F6M . 1.63(2) ?
P1M F3M . 1.637(16) ?
Cl2R C1R . 1.755(7) ?
Cl3R C1R . 1.771(7) ?
C1R H1RA . 0.990000 ?
C1R H1RB . 0.990000 ?
Cl2S C1S . 1.770(7) ?
Cl3S C1S . 1.759(7) ?
C1S H1SA . 0.990000 ?
C1S H1SB . 0.990000 ?
Cl2T C1T . 1.735(8) ?
Cl3T C1T . 1.741(7) ?
C1T H1TA . 0.990000 ?
C1T H1TB . 0.990000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N7 Ru1 N18 . . 76.03(16) ?
N7 Ru1 C6 . . 142.90(19) ?
N18 Ru1 C6 . . 141.00(19) ?
N7 Ru1 C5 . . 161.0(2) ?
N18 Ru1 C5 . . 105.46(19) ?
C6 Ru1 C5 . . 38.0(2) ?
N7 Ru1 C4 . . 123.1(2) ?
N18 Ru1 C4 . . 97.1(2) ?
C6 Ru1 C4 . . 62.9(2) ?
C5 Ru1 C4 . . 38.1(2) ?
N7 Ru1 C2 . . 107.68(19) ?
N18 Ru1 C2 . . 158.56(18) ?
C6 Ru1 C2 . . 38.2(2) ?
C5 Ru1 C2 . . 64.1(2) ?
C4 Ru1 C2 . . 62.8(2) ?
N7 Ru1 C3 . . 99.2(2) ?
N18 Ru1 C3 . . 121.3(2) ?
C6 Ru1 C3 . . 63.1(2) ?
C5 Ru1 C3 . . 63.4(3) ?
C4 Ru1 C3 . . 37.0(3) ?
C2 Ru1 C3 . . 37.8(2) ?
N7 Ru1 P23 . . 89.17(11) ?
N18 Ru1 P23 . . 88.39(11) ?
C6 Ru1 P23 . . 93.29(14) ?
C5 Ru1 P23 . . 109.75(17) ?
C4 Ru1 P23 . . 147.7(2) ?
C2 Ru1 P23 . . 112.52(15) ?
C3 Ru1 P23 . . 150.29(18) ?
C24 P23 C30 . . 105.1(6) ?
C24 P23 C36 . . 105.6(2) ?
C30 P23 C36 . . 96.9(6) ?
C24 P23 C30' . . 95.0(8) ?
C36 P23 C30' . . 107.6(9) ?
C24 P23 Ru1 . . 118.72(17) ?
C30 P23 Ru1 . . 114.2(5) ?
C36 P23 Ru1 . . 113.75(17) ?
C30' P23 Ru1 . . 114.1(9) ?
C10 O19 C20 . . 116.5(4) ?
C15 O21 C22 . . 117.3(4) ?
N49 O50 N51 . . 112.7(4) ?
C8 N7 C12 . . 116.8(4) ?
C8 N7 Ru1 . . 124.5(3) ?
C12 N7 Ru1 . . 118.6(3) ?
C13 N18 C17 . . 118.2(4) ?
C13 N18 Ru1 . . 118.0(3) ?
C17 N18 Ru1 . . 123.9(3) ?
C36 N37 C42 . . 112.2(4) ?
C36 N37 C38 . . 110.4(4) ?
C42 N37 C38 . . 108.5(4) ?
C43 N40 C41 . . 119.5(4) ?
C43 N40 C39 . . 121.7(5) ?
C41 N40 C39 . . 112.1(4) ?
C44 N49 O50 . . 105.5(5) ?
C45 N51 O50 . . 104.1(5) ?
O54 N52 O53 . . 124.5(6) ?
O54 N52 C46 . . 117.4(6) ?
O53 N52 C46 . . 118.0(6) ?
C3 C2 C6 . . 106.5(6) ?
C3 C2 Ru1 . . 71.3(3) ?
C6 C2 Ru1 . . 69.7(3) ?
C3 C2 H2 . . 126.700000 ?
C6 C2 H2 . . 126.700000 ?
Ru1 C2 H2 . . 126.700000 ?
C4 C3 C2 . . 108.5(6) ?
C4 C3 Ru1 . . 71.1(3) ?
C2 C3 Ru1 . . 70.9(3) ?
C4 C3 H3 . . 125.700000 ?
C2 C3 H3 . . 125.700000 ?
Ru1 C3 H3 . . 125.700000 ?
C3 C4 C5 . . 109.4(5) ?
C3 C4 Ru1 . . 72.0(3) ?
C5 C4 Ru1 . . 70.4(3) ?
C3 C4 H4 . . 125.300000 ?
C5 C4 H4 . . 125.300000 ?
Ru1 C4 H4 . . 125.300000 ?
C6 C5 C4 . . 106.2(6) ?
C6 C5 Ru1 . . 70.5(3) ?
C4 C5 Ru1 . . 71.4(3) ?
C6 C5 H5 . . 126.800000 ?
C4 C5 H5 . . 126.800000 ?
Ru1 C5 H5 . . 126.800000 ?
C5 C6 C2 . . 109.4(5) ?
C5 C6 Ru1 . . 71.5(3) ?
C2 C6 Ru1 . . 72.1(3) ?
C5 C6 H6 . . 125.300000 ?
C2 C6 H6 . . 125.300000 ?
Ru1 C6 H6 . . 125.300000 ?
N7 C8 C9 . . 123.5(4) ?
N7 C8 H8 . . 118.200000 ?
C9 C8 H8 . . 118.200000 ?
C8 C9 C10 . . 118.8(5) ?
C8 C9 H9 . . 120.600000 ?
C10 C9 H9 . . 120.600000 ?
O19 C10 C11 . . 116.4(4) ?
O19 C10 C9 . . 124.9(4) ?
C11 C10 C9 . . 118.7(4) ?
C12 C11 C10 . . 119.2(4) ?
C12 C11 H11 . . 120.400000 ?
C10 C11 H11 . . 120.400000 ?
C11 C12 N7 . . 123.0(4) ?
C11 C12 C13 . . 124.3(4) ?
N7 C12 C13 . . 112.8(4) ?
N18 C13 C14 . . 122.0(4) ?
N18 C13 C12 . . 114.5(4) ?
C14 C13 C12 . . 123.5(4) ?
C15 C14 C13 . . 119.0(4) ?
C15 C14 H14 . . 120.500000 ?
C13 C14 H14 . . 120.500000 ?
O21 C15 C14 . . 124.8(5) ?
O21 C15 C16 . . 116.6(5) ?
C14 C15 C16 . . 118.6(5) ?
C17 C16 C15 . . 119.3(5) ?
C17 C16 H16 . . 120.300000 ?
C15 C16 H16 . . 120.300000 ?
N18 C17 C16 . . 122.9(5) ?
N18 C17 H17 . . 118.600000 ?
C16 C17 H17 . . 118.600000 ?
O19 C20 H20A . . 109.500000 ?
O19 C20 H20B . . 109.500000 ?
H20A C20 H20B . . 109.500000 ?
O19 C20 H20C . . 109.500000 ?
H20A C20 H20C . . 109.500000 ?
H20B C20 H20C . . 109.500000 ?
O21 C22 H22A . . 109.500000 ?
O21 C22 H22B . . 109.500000 ?
H22A C22 H22B . . 109.500000 ?
O21 C22 H22C . . 109.500000 ?
H22A C22 H22C . . 109.500000 ?
H22B C22 H22C . . 109.500000 ?
C25 C24 C29 . . 118.9(5) ?
C25 C24 P23 . . 119.6(4) ?
C29 C24 P23 . . 121.4(4) ?
C26 C25 C24 . . 120.7(5) ?
C26 C25 H25 . . 119.600000 ?
C24 C25 H25 . . 119.600000 ?
C25 C26 C27 . . 120.8(5) ?
C25 C26 H26 . . 119.600000 ?
C27 C26 H26 . . 119.600000 ?
C26 C27 C28 . . 119.4(5) ?
C26 C27 H27 . . 120.300000 ?
C28 C27 H27 . . 120.300000 ?
C27 C28 C29 . . 120.6(5) ?
C27 C28 H28 . . 119.700000 ?
C29 C28 H28 . . 119.700000 ?
C28 C29 C24 . . 119.7(5) ?
C28 C29 H29 . . 120.200000 ?
C24 C29 H29 . . 120.200000 ?
C35 C30 C31 . . 117.7(14) ?
C35 C30 P23 . . 125.5(12) ?
C31 C30 P23 . . 116.1(11) ?
C30 C31 C32 . . 121.6(12) ?
C30 C31 H31 . . 119.200000 ?
C32 C31 H31 . . 119.200000 ?
C33 C32 C31 . . 119.3(11) ?
C33 C32 H32 . . 120.300000 ?
C31 C32 H32 . . 120.300000 ?
C32 C33 C34 . . 120.0(10) ?
C32 C33 H33 . . 120.000000 ?
C34 C33 H33 . . 120.000000 ?
C33 C34 C35 . . 121.8(11) ?
C33 C34 H34 . . 119.100000 ?
C35 C34 H34 . . 119.100000 ?
C30 C35 C34 . . 119.5(12) ?
C30 C35 H35 . . 120.200000 ?
C34 C35 H35 . . 120.200000 ?
C31' C30' C35' . . 123.(3) ?
C31' C30' P23 . . 122.(2) ?
C35' C30' P23 . . 114.5(17) ?
C30' C31' C32' . . 118.(2) ?
C30' C31' H31' . . 121.000000 ?
C32' C31' H31' . . 121.000000 ?
C33' C32' C31' . . 120.(2) ?
C33' C32' H32' . . 119.900000 ?
C31' C32' H32' . . 119.900000 ?
C34' C33' C32' . . 123.(2) ?
C34' C33' H33' . . 118.500000 ?
C32' C33' H33' . . 118.500000 ?
C33' C34' C35' . . 120.(2) ?
C33' C34' H34' . . 120.000000 ?
C35' C34' H34' . . 120.000000 ?
C30' C35' C34' . . 116.(2) ?
C30' C35' H35' . . 122.100000 ?
C34' C35' H35' . . 122.100000 ?
N37 C36 P23 . . 114.9(4) ?
N37 C36 H36A . . 108.600000 ?
P23 C36 H36A . . 108.600000 ?
N37 C36 H36B . . 108.600000 ?
P23 C36 H36B . . 108.600000 ?
H36A C36 H36B . . 107.500000 ?
N37 C38 C39 . . 110.9(5) ?
N37 C38 H38A . . 109.500000 ?
C39 C38 H38A . . 109.500000 ?
N37 C38 H38B . . 109.500000 ?
C39 C38 H38B . . 109.500000 ?
H38A C38 H38B . . 108.000000 ?
N40 C39 C38 . . 111.0(5) ?
N40 C39 H39A . . 109.400000 ?
C38 C39 H39A . . 109.400000 ?
N40 C39 H39B . . 109.400000 ?
C38 C39 H39B . . 109.400000 ?
H39A C39 H39B . . 108.000000 ?
N40 C41 C42 . . 109.8(4) ?
N40 C41 H41A . . 109.700000 ?
C42 C41 H41A . . 109.700000 ?
N40 C41 H41B . . 109.700000 ?
C42 C41 H41B . . 109.700000 ?
H41A C41 H41B . . 108.200000 ?
N37 C42 C41 . . 111.3(4) ?
N37 C42 H42A . . 109.400000 ?
C41 C42 H42A . . 109.400000 ?
N37 C42 H42B . . 109.400000 ?
C41 C42 H42B . . 109.400000 ?
H42A C42 H42B . . 108.000000 ?
N40 C43 C48 . . 124.8(5) ?
N40 C43 C44 . . 120.6(5) ?
C48 C43 C44 . . 114.6(5) ?
N49 C44 C45 . . 109.0(5) ?
N49 C44 C43 . . 128.7(5) ?
C45 C44 C43 . . 122.2(5) ?
N51 C45 C46 . . 132.2(6) ?
N51 C45 C44 . . 108.7(6) ?
C46 C45 C44 . . 119.1(5) ?
C47 C46 C45 . . 118.2(5) ?
C47 C46 N52 . . 121.2(6) ?
C45 C46 N52 . . 120.6(5) ?
C46 C47 C48 . . 122.6(6) ?
C46 C47 H47 . . 118.700000 ?
C48 C47 H47 . . 118.700000 ?
C43 C48 C47 . . 123.2(5) ?
C43 C48 H48 . . 118.400000 ?
C47 C48 H48 . . 118.400000 ?
Cl3U C1U Cl2U . . 112.2(9) ?
Cl3U C1U H1UA . . 109.200000 ?
Cl2U C1U H1UA . . 109.200000 ?
Cl3U C1U H1UB . . 109.200000 ?
Cl2U C1U H1UB . . 109.200000 ?
H1UA C1U H1UB . . 107.900000 ?
Cl2" C1" Cl3" . . 108.3(15) ?
Cl2" C1" H1A" . . 110.000000 ?
Cl3" C1" H1A" . . 110.000000 ?
Cl2" C1" H2A" . . 110.000000 ?
Cl3" C1" H2A" . . 110.000000 ?
H1A" C1" H2A" . . 108.400000 ?
N18A Ru1A N7A . . 76.27(15) ?
N18A Ru1A C5A . . 144.37(18) ?
N7A Ru1A C5A . . 139.17(18) ?
N18A Ru1A C4A . . 107.51(18) ?
N7A Ru1A C4A . . 162.9(2) ?
C5A Ru1A C4A . . 38.06(19) ?
N18A Ru1A C6A . . 155.27(18) ?
N7A Ru1A C6A . . 105.01(17) ?
C5A Ru1A C6A . . 38.3(2) ?
C4A Ru1A C6A . . 64.4(2) ?
N18A Ru1A C3A . . 95.77(17) ?
N7A Ru1A C3A . . 125.89(18) ?
C5A Ru1A C3A . . 62.7(2) ?
C4A Ru1A C3A . . 38.1(2) ?
C6A Ru1A C3A . . 63.01(19) ?
N18A Ru1A C2A . . 117.67(18) ?
N7A Ru1A C2A . . 100.00(18) ?
C5A Ru1A C2A . . 62.6(2) ?
C4A Ru1A C2A . . 63.3(2) ?
C6A Ru1A C2A . . 37.6(2) ?
C3A Ru1A C2A . . 36.9(2) ?
N18A Ru1A P23A . . 89.05(12) ?
N7A Ru1A P23A . . 88.91(11) ?
C5A Ru1A P23A . . 94.18(16) ?
C4A Ru1A P23A . . 107.61(17) ?
C6A Ru1A P23A . . 115.57(15) ?
C3A Ru1A P23A . . 145.05(16) ?
C2A Ru1A P23A . . 153.09(15) ?
C24A P23A C30A . . 105.1(6) ?
C36' P23A C30A . . 105.0(6) ?
C24A P23A C36A . . 103.8(8) ?
C30A P23A C36A . . 103.6(6) ?
C36' P23A C24' . . 98.8(8) ?
C30A P23A C24' . . 96.3(5) ?
C24A P23A Ru1A . . 115.4(5) ?
C36' P23A Ru1A . . 120.7(6) ?
C30A P23A Ru1A . . 118.36(17) ?
C36A P23A Ru1A . . 109.1(5) ?
C24' P23A Ru1A . . 113.4(5) ?
C10A O19A C20A . . 117.3(4) ?
C15A O21A C22A . . 117.0(4) ?
N49A O50A N51A . . 114.0(4) ?
C8A N7A C12A . . 117.2(4) ?
C8A N7A Ru1A . . 124.9(3) ?
C12A N7A Ru1A . . 117.8(3) ?
C13A N18A C17A . . 117.7(4) ?
C13A N18A Ru1A . . 118.7(3) ?
C17A N18A Ru1A . . 123.6(3) ?
C36A N37A C38A . . 114.3(13) ?
C36A N37A C42A . . 112.4(13) ?
C38A N37A C42A . . 109.9(11) ?
C36' N37' C38' . . 111.7(14) ?
C36' N37' C42' . . 111.9(14) ?
C38' N37' C42' . . 107.6(11) ?
C44A N49A O50A . . 103.8(5) ?
C45A N51A O50A . . 103.0(5) ?
O54A N52A O53A . . 122.8(6) ?
O54A N52A C46A . . 119.3(5) ?
O53A N52A C46A . . 117.9(5) ?
C3A C2A C6A . . 108.9(5) ?
C3A C2A Ru1A . . 71.3(3) ?
C6A C2A Ru1A . . 70.0(3) ?
C3A C2A H2A . . 125.500000 ?
C6A C2A H2A . . 125.500000 ?
Ru1A C2A H2A . . 125.500000 ?
C2A C3A C4A . . 108.8(5) ?
C2A C3A Ru1A . . 71.8(3) ?
C4A C3A Ru1A . . 69.8(3) ?
C2A C3A H3A . . 125.600000 ?
C4A C3A H3A . . 125.600000 ?
Ru1A C3A H3A . . 125.600000 ?
C5A C4A C3A . . 106.0(5) ?
C5A C4A Ru1A . . 70.4(3) ?
C3A C4A Ru1A . . 72.1(3) ?
C5A C4A H4A . . 126.900000 ?
C3A C4A H4A . . 126.900000 ?
Ru1A C4A H4A . . 126.900000 ?
C4A C5A C6A . . 109.8(5) ?
C4A C5A Ru1A . . 71.5(3) ?
C6A C5A Ru1A . . 71.6(3) ?
C4A C5A H5A . . 125.100000 ?
C6A C5A H5A . . 125.100000 ?
Ru1A C5A H5A . . 125.100000 ?
C2A C6A C5A . . 106.4(5) ?
C2A C6A Ru1A . . 72.4(3) ?
C5A C6A Ru1A . . 70.2(3) ?
C2A C6A H6A . . 126.700000 ?
C5A C6A H6A . . 126.700000 ?
Ru1A C6A H6A . . 126.700000 ?
N7A C8A C9A . . 123.4(4) ?
N7A C8A H8A . . 118.300000 ?
C9A C8A H8A . . 118.300000 ?
C8A C9A C10A . . 118.9(4) ?
C8A C9A H9A . . 120.600000 ?
C10A C9A H9A . . 120.600000 ?
O19A C10A C9A . . 124.8(4) ?
O19A C10A C11A . . 116.7(4) ?
C9A C10A C11A . . 118.5(4) ?
C12A C11A C10A . . 119.3(4) ?
C12A C11A H11A . . 120.400000 ?
C10A C11A H11A . . 120.400000 ?
N7A C12A C11A . . 122.7(4) ?
N7A C12A C13A . . 113.4(4) ?
C11A C12A C13A . . 123.9(4) ?
N18A C13A C14A . . 122.8(4) ?
N18A C13A C12A . . 113.8(4) ?
C14A C13A C12A . . 123.5(4) ?
C15A C14A C13A . . 118.5(4) ?
C15A C14A H14A . . 120.800000 ?
C13A C14A H14A . . 120.800000 ?
O21A C15A C14A . . 125.5(4) ?
O21A C15A C16A . . 115.7(4) ?
C14A C15A C16A . . 118.8(4) ?
C17A C16A C15A . . 119.1(5) ?
C17A C16A H16A . . 120.400000 ?
C15A C16A H16A . . 120.400000 ?
N18A C17A C16A . . 123.1(5) ?
N18A C17A H17A . . 118.500000 ?
C16A C17A H17A . . 118.500000 ?
O19A C20A H20D . . 109.500000 ?
O19A C20A H20E . . 109.500000 ?
H20D C20A H20E . . 109.500000 ?
O19A C20A H20F . . 109.500000 ?
H20D C20A H20F . . 109.500000 ?
H20E C20A H20F . . 109.500000 ?
O21A C22A H22D . . 109.500000 ?
O21A C22A H22E . . 109.500000 ?
H22D C22A H22E . . 109.500000 ?
O21A C22A H22F . . 109.500000 ?
H22D C22A H22F . . 109.500000 ?
H22E C22A H22F . . 109.500000 ?
C25A C24A C29A . . 119.2(16) ?
C25A C24A P23A . . 117.5(13) ?
C29A C24A P23A . . 122.6(12) ?
C24A C25A C26A . . 122.8(17) ?
C24A C25A H25A . . 118.600000 ?
C26A C25A H25A . . 118.600000 ?
C27A C26A C25A . . 118.4(15) ?
C27A C26A H26A . . 120.800000 ?
C25A C26A H26A . . 120.800000 ?
C28A C27A C26A . . 118.7(14) ?
C28A C27A H27A . . 120.700000 ?
C26A C27A H27A . . 120.700000 ?
C27A C28A C29A . . 122.7(14) ?
C27A C28A H28A . . 118.600000 ?
C29A C28A H28A . . 118.600000 ?
C24A C29A C28A . . 118.1(15) ?
C24A C29A H29A . . 121.000000 ?
C28A C29A H29A . . 121.000000 ?
C25' C24' C29' . . 120.5(15) ?
C25' C24' P23A . . 123.1(13) ?
C29' C24' P23A . . 115.7(13) ?
C24' C25' C26' . . 120.8(16) ?
C24' C25' H25' . . 119.600000 ?
C26' C25' H25' . . 119.600000 ?
C27' C26' C25' . . 121.5(17) ?
C27' C26' H26' . . 119.200000 ?
C25' C26' H26' . . 119.200000 ?
C26' C27' C28' . . 120.2(16) ?
C26' C27' H27' . . 119.900000 ?
C28' C27' H27' . . 119.900000 ?
C27' C28' C29' . . 119.4(16) ?
C27' C28' H28' . . 120.300000 ?
C29' C28' H28' . . 120.300000 ?
C28' C29' C24' . . 117.6(15) ?
C28' C29' H29' . . 121.200000 ?
C24' C29' H29' . . 121.200000 ?
C31A C30A C35A . . 118.1(5) ?
C31A C30A P23A . . 120.3(4) ?
C35A C30A P23A . . 121.6(4) ?
C32A C31A C30A . . 120.2(5) ?
C32A C31A H31A . . 119.900000 ?
C30A C31A H31A . . 119.900000 ?
C33A C32A C31A . . 120.9(5) ?
C33A C32A H32A . . 119.600000 ?
C31A C32A H32A . . 119.600000 ?
C32A C33A C34A . . 119.3(5) ?
C32A C33A H33A . . 120.300000 ?
C34A C33A H33A . . 120.300000 ?
C35A C34A C33A . . 121.2(5) ?
C35A C34A H34A . . 119.400000 ?
C33A C34A H34A . . 119.400000 ?
C34A C35A C30A . . 120.3(5) ?
C34A C35A H35A . . 119.900000 ?
C30A C35A H35A . . 119.900000 ?
N37A C36A P23A . . 115.9(12) ?
N37A C36A H36C . . 108.300000 ?
P23A C36A H36C . . 108.300000 ?
N37A C36A H36D . . 108.300000 ?
P23A C36A H36D . . 108.300000 ?
H36C C36A H36D . . 107.400000 ?
N37' C36' P23A . . 111.2(12) ?
N37' C36' H36E . . 109.400000 ?
P23A C36' H36E . . 109.400000 ?
N37' C36' H36F . . 109.400000 ?
P23A C36' H36F . . 109.400000 ?
H36E C36' H36F . . 108.000000 ?
N40' C43A C48A . . 121.6(7) ?
C48A C43A N40A . . 124.0(7) ?
N40' C43A C44A . . 123.2(7) ?
C48A C43A C44A . . 113.4(6) ?
N40A C43A C44A . . 120.4(7) ?
N49A C44A C45A . . 109.6(5) ?
N49A C44A C43A . . 128.1(6) ?
C45A C44A C43A . . 122.3(6) ?
N51A C45A C46A . . 129.4(6) ?
N51A C45A C44A . . 109.6(6) ?
C46A C45A C44A . . 120.6(5) ?
C47A C46A C45A . . 117.0(6) ?
C47A C46A N52A . . 120.4(6) ?
C45A C46A N52A . . 122.6(5) ?
C46A C47A C48A . . 123.1(6) ?
C46A C47A H47A . . 118.500000 ?
C48A C47A H47A . . 118.500000 ?
C43A C48A C47A . . 123.6(5) ?
C43A C48A H48A . . 118.200000 ?
C47A C48A H48A . . 118.200000 ?
N37A C38A C39A . . 113.4(9) ?
N37A C38A H38C . . 108.900000 ?
C39A C38A H38C . . 108.900000 ?
N37A C38A H38D . . 108.900000 ?
C39A C38A H38D . . 108.900000 ?
H38C C38A H38D . . 107.700000 ?
N40A C39A C38A . . 109.6(10) ?
N40A C39A H39C . . 109.800000 ?
C38A C39A H39C . . 109.800000 ?
N40A C39A H39D . . 109.800000 ?
C38A C39A H39D . . 109.800000 ?
H39C C39A H39D . . 108.200000 ?
C43A N40A C41A . . 124.0(12) ?
C43A N40A C39A . . 120.7(10) ?
C41A N40A C39A . . 108.7(11) ?
N40A C41A C42A . . 109.9(11) ?
N40A C41A H41C . . 109.700000 ?
C42A C41A H41C . . 109.700000 ?
N40A C41A H41D . . 109.700000 ?
C42A C41A H41D . . 109.700000 ?
H41C C41A H41D . . 108.200000 ?
N37A C42A C41A . . 114.4(12) ?
N37A C42A H42C . . 108.700000 ?
C41A C42A H42C . . 108.700000 ?
N37A C42A H42D . . 108.700000 ?
C41A C42A H42D . . 108.700000 ?
H42C C42A H42D . . 107.600000 ?
N37' C38' C39' . . 112.8(12) ?
N37' C38' H38E . . 109.000000 ?
C39' C38' H38E . . 109.000000 ?
N37' C38' H38F . . 109.000000 ?
C39' C38' H38F . . 109.000000 ?
H38E C38' H38F . . 107.800000 ?
N40' C39' C38' . . 110.5(12) ?
N40' C39' H39E . . 109.500000 ?
C38' C39' H39E . . 109.500000 ?
N40' C39' H39F . . 109.500000 ?
C38' C39' H39F . . 109.500000 ?
H39E C39' H39F . . 108.100000 ?
C43A N40' C39' . . 118.7(11) ?
C43A N40' C41' . . 124.5(12) ?
C39' N40' C41' . . 112.7(11) ?
N40' C41' C42' . . 109.6(12) ?
N40' C41' H41E . . 109.800000 ?
C42' C41' H41E . . 109.800000 ?
N40' C41' H41F . . 109.800000 ?
C42' C41' H41F . . 109.800000 ?
H41E C41' H41F . . 108.200000 ?
N37' C42' C41' . . 110.4(13) ?
N37' C42' H42E . . 109.600000 ?
C41' C42' H42E . . 109.600000 ?
N37' C42' H42F . . 109.600000 ?
C41' C42' H42F . . 109.600000 ?
H42E C42' H42F . . 108.100000 ?
F7L P1L F6L . . 179.6(3) ?
F7L P1L F2L . . 90.0(3) ?
F6L P1L F2L . . 90.2(2) ?
F7L P1L F3L . . 89.5(2) ?
F6L P1L F3L . . 90.8(2) ?
F2L P1L F3L . . 90.2(2) ?
F7L P1L F5L . . 90.0(3) ?
F6L P1L F5L . . 89.6(3) ?
F2L P1L F5L . . 89.0(2) ?
F3L P1L F5L . . 179.1(2) ?
F7L P1L F4L . . 91.1(3) ?
F6L P1L F4L . . 88.6(2) ?
F2L P1L F4L . . 178.8(3) ?
F3L P1L F4L . . 89.8(2) ?
F5L P1L F4L . . 91.0(2) ?
F3' P1M F6' . . 93.1(10) ?
F5M P1M F2M . . 96.8(10) ?
F5M P1M F4M . . 86.4(10) ?
F2M P1M F4M . . 175.8(13) ?
F5M P1M F7M . . 91.0(10) ?
F2M P1M F7M . . 94.3(14) ?
F4M P1M F7M . . 88.4(16) ?
F3' P1M F4' . . 91.5(9) ?
F6' P1M F4' . . 88.5(9) ?
F3' P1M F2' . . 85.6(10) ?
F6' P1M F2' . . 93.9(11) ?
F4' P1M F2' . . 176.4(9) ?
F3' P1M F5' . . 179.5(10) ?
F6' P1M F5' . . 86.7(7) ?
F4' P1M F5' . . 88.9(7) ?
F2' P1M F5' . . 94.0(8) ?
F3' P1M F7' . . 93.3(9) ?
F6' P1M F7' . . 173.6(8) ?
F4' P1M F7' . . 91.4(10) ?
F2' P1M F7' . . 86.5(10) ?
F5' P1M F7' . . 86.9(7) ?
F5M P1M F6M . . 93.6(10) ?
F2M P1M F6M . . 86.4(12) ?
F4M P1M F6M . . 90.7(14) ?
F7M P1M F6M . . 175.2(12) ?
F5M P1M F3M . . 173.5(9) ?
F2M P1M F3M . . 89.8(9) ?
F4M P1M F3M . . 87.1(9) ?
F7M P1M F3M . . 88.4(11) ?
F6M P1M F3M . . 86.8(10) ?
Cl2R C1R Cl3R . . 113.0(3) ?
Cl2R C1R H1RA . . 109.000000 ?
Cl3R C1R H1RA . . 109.000000 ?
Cl2R C1R H1RB . . 109.000000 ?
Cl3R C1R H1RB . . 109.000000 ?
H1RA C1R H1RB . . 107.800000 ?
Cl3S C1S Cl2S . . 112.5(3) ?
Cl3S C1S H1SA . . 109.100000 ?
Cl2S C1S H1SA . . 109.100000 ?
Cl3S C1S H1SB . . 109.100000 ?
Cl2S C1S H1SB . . 109.100000 ?
H1SA C1S H1SB . . 107.800000 ?
Cl2T C1T Cl3T . . 112.3(4) ?
Cl2T C1T H1TA . . 109.100000 ?
Cl3T C1T H1TA . . 109.100000 ?
Cl2T C1T H1TB . . 109.100000 ?
Cl3T C1T H1TB . . 109.100000 ?
H1TA C1T H1TB . . 107.900000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N51 O50 N49 C44 . . . . 0.1(7) ?
N49 O50 N51 C45 . . . . -0.7(7) ?
C6 C2 C3 C4 . . . . 0.3(6) ?
Ru1 C2 C3 C4 . . . . 61.4(4) ?
C6 C2 C3 Ru1 . . . . -61.1(3) ?
C2 C3 C4 C5 . . . . -0.6(6) ?
Ru1 C3 C4 C5 . . . . 60.8(4) ?
C2 C3 C4 Ru1 . . . . -61.3(4) ?
C3 C4 C5 C6 . . . . 0.6(6) ?
Ru1 C4 C5 C6 . . . . 62.3(3) ?
C3 C4 C5 Ru1 . . . . -61.7(4) ?
C4 C5 C6 C2 . . . . -0.4(6) ?
Ru1 C5 C6 C2 . . . . 62.5(3) ?
C4 C5 C6 Ru1 . . . . -62.9(3) ?
C3 C2 C6 C5 . . . . 0.1(6) ?
Ru1 C2 C6 C5 . . . . -62.1(3) ?
C3 C2 C6 Ru1 . . . . 62.2(3) ?
C12 N7 C8 C9 . . . . -1.4(7) ?
Ru1 N7 C8 C9 . . . . 173.6(4) ?
N7 C8 C9 C10 . . . . 0.5(7) ?
C20 O19 C10 C11 . . . . -176.9(4) ?
C20 O19 C10 C9 . . . . 3.2(7) ?
C8 C9 C10 O19 . . . . -179.0(4) ?
C8 C9 C10 C11 . . . . 1.1(7) ?
O19 C10 C11 C12 . . . . 178.4(4) ?
C9 C10 C11 C12 . . . . -1.7(7) ?
C10 C11 C12 N7 . . . . 0.9(7) ?
C10 C11 C12 C13 . . . . -178.7(4) ?
C8 N7 C12 C11 . . . . 0.7(6) ?
Ru1 N7 C12 C11 . . . . -174.6(3) ?
C8 N7 C12 C13 . . . . -179.7(4) ?
Ru1 N7 C12 C13 . . . . 5.1(5) ?
C17 N18 C13 C14 . . . . -1.8(7) ?
Ru1 N18 C13 C14 . . . . 179.4(3) ?
C17 N18 C13 C12 . . . . -179.4(4) ?
Ru1 N18 C13 C12 . . . . 1.9(5) ?
C11 C12 C13 N18 . . . . 175.2(4) ?
N7 C12 C13 N18 . . . . -4.4(6) ?
C11 C12 C13 C14 . . . . -2.3(7) ?
N7 C12 C13 C14 . . . . 178.1(4) ?
N18 C13 C14 C15 . . . . 1.5(7) ?
C12 C13 C14 C15 . . . . 178.9(4) ?
C22 O21 C15 C14 . . . . 7.8(8) ?
C22 O21 C15 C16 . . . . -172.0(5) ?
C13 C14 C15 O21 . . . . -179.9(5) ?
C13 C14 C15 C16 . . . . -0.1(7) ?
O21 C15 C16 C17 . . . . 178.9(5) ?
C14 C15 C16 C17 . . . . -0.9(8) ?
C13 N18 C17 C16 . . . . 0.7(7) ?
Ru1 N18 C17 C16 . . . . 179.4(4) ?
C15 C16 C17 N18 . . . . 0.7(8) ?
C30 P23 C24 C25 . . . . 116.5(7) ?
C36 P23 C24 C25 . . . . -141.7(4) ?
C30' P23 C24 C25 . . . . 108.3(10) ?
Ru1 P23 C24 C25 . . . . -12.7(5) ?
C30 P23 C24 C29 . . . . -60.2(7) ?
C36 P23 C24 C29 . . . . 41.5(5) ?
C30' P23 C24 C29 . . . . -68.4(10) ?
Ru1 P23 C24 C29 . . . . 170.5(4) ?
C29 C24 C25 C26 . . . . -1.2(8) ?
P23 C24 C25 C26 . . . . -178.1(5) ?
C24 C25 C26 C27 . . . . 0.4(10) ?
C25 C26 C27 C28 . . . . 0.2(10) ?
C26 C27 C28 C29 . . . . 0.1(9) ?
C27 C28 C29 C24 . . . . -1.0(8) ?
C25 C24 C29 C28 . . . . 1.6(8) ?
P23 C24 C29 C28 . . . . 178.4(4) ?
C24 P23 C30 C35 . . . . 151.6(13) ?
C36 P23 C30 C35 . . . . 43.4(15) ?
Ru1 P23 C30 C35 . . . . -76.6(15) ?
C24 P23 C30 C31 . . . . -38.1(12) ?
C36 P23 C30 C31 . . . . -146.3(11) ?
Ru1 P23 C30 C31 . . . . 93.8(12) ?
C35 C30 C31 C32 . . . . 2.(2) ?
P23 C30 C31 C32 . . . . -169.3(10) ?
C30 C31 C32 C33 . . . . 0.(2) ?
C31 C32 C33 C34 . . . . -1.6(18) ?
C32 C33 C34 C35 . . . . 0.7(19) ?
C31 C30 C35 C34 . . . . -3.(2) ?
P23 C30 C35 C34 . . . . 167.5(11) ?
C33 C34 C35 C30 . . . . 2.(2) ?
C35' C30' C31' C32' . . . . 0.(4) ?
P23 C30' C31' C32' . . . . -170.0(19) ?
C30' C31' C32' C33' . . . . 0.(4) ?
C31' C32' C33' C34' . . . . -1.(4) ?
C32' C33' C34' C35' . . . . 2.(4) ?
C31' C30' C35' C34' . . . . 1.(4) ?
P23 C30' C35' C34' . . . . 171.7(17) ?
C33' C34' C35' C30' . . . . -2.(4) ?
C42 N37 C36 P23 . . . . -83.6(5) ?
C38 N37 C36 P23 . . . . 155.3(4) ?
C24 P23 C36 N37 . . . . 81.3(4) ?
C30 P23 C36 N37 . . . . -170.9(6) ?
C30' P23 C36 N37 . . . . -178.1(9) ?
Ru1 P23 C36 N37 . . . . -50.6(4) ?
C36 N37 C38 C39 . . . . -177.4(4) ?
C42 N37 C38 C39 . . . . 59.3(6) ?
C43 N40 C39 C38 . . . . -154.3(5) ?
C41 N40 C39 C38 . . . . 54.6(7) ?
N37 C38 C39 N40 . . . . -57.1(6) ?
C43 N40 C41 C42 . . . . 154.0(5) ?
C39 N40 C41 C42 . . . . -54.1(6) ?
C36 N37 C42 C41 . . . . 178.1(4) ?
C38 N37 C42 C41 . . . . -59.7(6) ?
N40 C41 C42 N37 . . . . 57.3(6) ?
C41 N40 C43 C48 . . . . 7.1(8) ?
C39 N40 C43 C48 . . . . -142.0(6) ?
C41 N40 C43 C44 . . . . -170.3(5) ?
C39 N40 C43 C44 . . . . 40.6(8) ?
O50 N49 C44 C45 . . . . 0.4(6) ?
O50 N49 C44 C43 . . . . 176.6(5) ?
N40 C43 C44 N49 . . . . 3.8(9) ?
C48 C43 C44 N49 . . . . -173.8(6) ?
N40 C43 C44 C45 . . . . 179.5(5) ?
C48 C43 C44 C45 . . . . 1.9(8) ?
O50 N51 C45 C46 . . . . -177.5(6) ?
O50 N51 C45 C44 . . . . 0.9(6) ?
N49 C44 C45 N51 . . . . -0.9(7) ?
C43 C44 C45 N51 . . . . -177.3(5) ?
N49 C44 C45 C46 . . . . 177.8(5) ?
C43 C44 C45 C46 . . . . 1.3(8) ?
N51 C45 C46 C47 . . . . 175.2(6) ?
C44 C45 C46 C47 . . . . -3.1(8) ?
N51 C45 C46 N52 . . . . -7.0(10) ?
C44 C45 C46 N52 . . . . 174.7(5) ?
O54 N52 C46 C47 . . . . 178.1(6) ?
O53 N52 C46 C47 . . . . 1.1(10) ?
O54 N52 C46 C45 . . . . 0.3(9) ?
O53 N52 C46 C45 . . . . -176.8(6) ?
C45 C46 C47 C48 . . . . 1.8(9) ?
N52 C46 C47 C48 . . . . -176.1(6) ?
N40 C43 C48 C47 . . . . 179.1(6) ?
C44 C43 C48 C47 . . . . -3.4(8) ?
C46 C47 C48 C43 . . . . 1.7(10) ?
N51A O50A N49A C44A . . . . -1.2(7) ?
N49A O50A N51A C45A . . . . 1.1(7) ?
C6A C2A C3A C4A . . . . 0.2(6) ?
Ru1A C2A C3A C4A . . . . 60.3(4) ?
C6A C2A C3A Ru1A . . . . -60.1(4) ?
C2A C3A C4A C5A . . . . 1.2(6) ?
Ru1A C3A C4A C5A . . . . 62.7(4) ?
C2A C3A C4A Ru1A . . . . -61.5(4) ?
C3A C4A C5A C6A . . . . -2.1(6) ?
Ru1A C4A C5A C6A . . . . 61.7(4) ?
C3A C4A C5A Ru1A . . . . -63.8(4) ?
C3A C2A C6A C5A . . . . -1.4(6) ?
Ru1A C2A C6A C5A . . . . -62.3(3) ?
C3A C2A C6A Ru1A . . . . 60.9(4) ?
C4A C5A C6A C2A . . . . 2.2(6) ?
Ru1A C5A C6A C2A . . . . 63.8(3) ?
C4A C5A C6A Ru1A . . . . -61.6(4) ?
C12A N7A C8A C9A . . . . 0.9(7) ?
Ru1A N7A C8A C9A . . . . 178.7(3) ?
N7A C8A C9A C10A . . . . -0.8(7) ?
C20A O19A C10A C9A . . . . -0.6(7) ?
C20A O19A C10A C11A . . . . 177.8(4) ?
C8A C9A C10A O19A . . . . 178.4(5) ?
C8A C9A C10A C11A . . . . 0.0(7) ?
O19A C10A C11A C12A . . . . -178.0(4) ?
C9A C10A C11A C12A . . . . 0.6(7) ?
C8A N7A C12A C11A . . . . -0.3(6) ?
Ru1A N7A C12A C11A . . . . -178.3(3) ?
C8A N7A C12A C13A . . . . -179.7(4) ?
Ru1A N7A C12A C13A . . . . 2.3(5) ?
C10A C11A C12A N7A . . . . -0.4(7) ?
C10A C11A C12A C13A . . . . 179.0(4) ?
C17A N18A C13A C14A . . . . 0.7(7) ?
Ru1A N18A C13A C14A . . . . -177.5(3) ?
C17A N18A C13A C12A . . . . 179.9(4) ?
Ru1A N18A C13A C12A . . . . 1.7(5) ?
N7A C12A C13A N18A . . . . -2.5(5) ?
C11A C12A C13A N18A . . . . 178.0(4) ?
N7A C12A C13A C14A . . . . 176.7(4) ?
C11A C12A C13A C14A . . . . -2.8(7) ?
N18A C13A C14A C15A . . . . 0.3(7) ?
C12A C13A C14A C15A . . . . -178.8(4) ?
C22A O21A C15A C14A . . . . -0.8(7) ?
C22A O21A C15A C16A . . . . 178.7(5) ?
C13A C14A C15A O21A . . . . 178.4(4) ?
C13A C14A C15A C16A . . . . -1.0(7) ?
O21A C15A C16A C17A . . . . -178.7(5) ?
C14A C15A C16A C17A . . . . 0.8(8) ?
C13A N18A C17A C16A . . . . -0.9(8) ?
Ru1A N18A C17A C16A . . . . 177.1(4) ?
C15A C16A C17A N18A . . . . 0.2(9) ?
C30A P23A C24A C25A . . . . -39.6(14) ?
C36A P23A C24A C25A . . . . -148.0(14) ?
Ru1A P23A C24A C25A . . . . 92.6(13) ?
C30A P23A C24A C29A . . . . 150.1(12) ?
C36A P23A C24A C29A . . . . 41.7(15) ?
Ru1A P23A C24A C29A . . . . -77.6(14) ?
C29A C24A C25A C26A . . . . 0.(3) ?
P23A C24A C25A C26A . . . . -171.0(13) ?
C24A C25A C26A C27A . . . . 3.(3) ?
C25A C26A C27A C28A . . . . -5.(2) ?
C26A C27A C28A C29A . . . . 3.(2) ?
C25A C24A C29A C28A . . . . -1.(2) ?
P23A C24A C29A C28A . . . . 168.9(11) ?
C27A C28A C29A C24A . . . . 0.(2) ?
C29' C24' C25' C26' . . . . 0.(3) ?
P23A C24' C25' C26' . . . . -170.4(13) ?
C24' C25' C26' C27' . . . . 0.(3) ?
C25' C26' C27' C28' . . . . -1.(3) ?
C26' C27' C28' C29' . . . . 2.(3) ?
C27' C28' C29' C24' . . . . -2.(2) ?
C25' C24' C29' C28' . . . . 1.(2) ?
P23A C24' C29' C28' . . . . 172.1(12) ?
C24A P23A C30A C31A . . . . 130.0(7) ?
C36' P23A C30A C31A . . . . -138.7(7) ?
C36A P23A C30A C31A . . . . -121.4(7) ?
C24' P23A C30A C31A . . . . 120.5(7) ?
Ru1A P23A C30A C31A . . . . -0.5(5) ?
C24A P23A C30A C35A . . . . -47.6(7) ?
C36' P23A C30A C35A . . . . 43.7(8) ?
C36A P23A C30A C35A . . . . 61.0(7) ?
C24' P23A C30A C35A . . . . -57.1(7) ?
Ru1A P23A C30A C35A . . . . -178.1(4) ?
C35A C30A C31A C32A . . . . -1.9(8) ?
P23A C30A C31A C32A . . . . -179.6(4) ?
C30A C31A C32A C33A . . . . 1.4(9) ?
C31A C32A C33A C34A . . . . 0.1(9) ?
C32A C33A C34A C35A . . . . -1.0(10) ?
C33A C34A C35A C30A . . . . 0.4(10) ?
C31A C30A C35A C34A . . . . 1.1(9) ?
P23A C30A C35A C34A . . . . 178.8(5) ?
C38A N37A C36A P23A . . . . -89.6(13) ?
C42A N37A C36A P23A . . . . 144.3(11) ?
C38' N37' C36' P23A . . . . -100.4(13) ?
C42' N37' C36' P23A . . . . 138.8(12) ?
C30A P23A C36' N37' . . . . 73.1(12) ?
C24' P23A C36' N37' . . . . 172.1(12) ?
Ru1A P23A C36' N37' . . . . -63.9(14) ?
O50A N49A C44A C45A . . . . 0.8(7) ?
O50A N49A C44A C43A . . . . 178.6(6) ?
N40' C43A C44A N49A . . . . 19.9(14) ?
C48A C43A C44A N49A . . . . -175.2(6) ?
N40A C43A C44A N49A . . . . -11.5(11) ?
N40' C43A C44A C45A . . . . -162.6(11) ?
C48A C43A C44A C45A . . . . 2.3(9) ?
N40A C43A C44A C45A . . . . 166.0(8) ?
O50A N51A C45A C46A . . . . -173.2(6) ?
O50A N51A C45A C44A . . . . -0.5(6) ?
N49A C44A C45A N51A . . . . -0.2(7) ?
C43A C44A C45A N51A . . . . -178.2(6) ?
N49A C44A C45A C46A . . . . 173.2(5) ?
C43A C44A C45A C46A . . . . -4.7(9) ?
N51A C45A C46A C47A . . . . 175.5(6) ?
C44A C45A C46A C47A . . . . 3.4(8) ?
N51A C45A C46A N52A . . . . -5.5(10) ?
C44A C45A C46A N52A . . . . -177.5(5) ?
O54A N52A C46A C47A . . . . -22.7(8) ?
O53A N52A C46A C47A . . . . 157.8(5) ?
O54A N52A C46A C45A . . . . 158.3(6) ?
O53A N52A C46A C45A . . . . -21.2(8) ?
C45A C46A C47A C48A . . . . -0.1(9) ?
N52A C46A C47A C48A . . . . -179.2(5) ?
N40' C43A C48A C47A . . . . 166.2(10) ?
N40A C43A C48A C47A . . . . -161.9(8) ?
C44A C43A C48A C47A . . . . 1.1(9) ?
C46A C47A C48A C43A . . . . -2.2(10) ?
C36A N37A C38A C39A . . . . -76.4(15) ?
C42A N37A C38A C39A . . . . 51.0(15) ?
N37A C38A C39A N40A . . . . -57.0(14) ?
C48A C43A N40A C41A . . . . -168.8(9) ?
C44A C43A N40A C41A . . . . 29.3(14) ?
C48A C43A N40A C39A . . . . -20.3(14) ?
C44A C43A N40A C39A . . . . 177.8(9) ?
C38A C39A N40A C43A . . . . -92.6(13) ?
C38A C39A N40A C41A . . . . 60.2(14) ?
C43A N40A C41A C42A . . . . 92.0(15) ?
C39A N40A C41A C42A . . . . -59.7(15) ?
C36A N37A C42A C41A . . . . 77.6(16) ?
C38A N37A C42A C41A . . . . -50.8(17) ?
N40A C41A C42A N37A . . . . 56.5(18) ?
C36' N37' C38' C39' . . . . 177.0(13) ?
C42' N37' C38' C39' . . . . -59.8(16) ?
N37' C38' C39' N40' . . . . 55.5(15) ?
C48A C43A N40' C39' . . . . 9.2(19) ?
C44A C43A N40' C39' . . . . 172.9(11) ?
C48A C43A N40' C41' . . . . -146.1(12) ?
C44A C43A N40' C41' . . . . 18.(2) ?
C38' C39' N40' C43A . . . . 149.9(14) ?
C38' C39' N40' C41' . . . . -52.0(18) ?
C43A N40' C41' C42' . . . . -149.2(15) ?
C39' N40' C41' C42' . . . . 54.2(18) ?
C36' N37' C42' C41' . . . . -175.8(14) ?
C38' N37' C42' C41' . . . . 61.2(17) ?
N40' C41' C42' N37' . . . . -59.0(17) ?

