# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_MSDRu4_R5_0ma_b
_database_code_depnum_ccdc_archive 'CCDC 2004268'
loop_
_audit_author_name
_audit_author_address
'megha deshpande'
;Goa University
India
;
_audit_update_record             
;
2020-05-17 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Ruthenium phenanthroline compound'
_chemical_name_common            'Ruthenium phenanthroline compound'
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 F12 N8 P2 Ru'
_chemical_formula_sum            'C40 H28 F12 N8 P2 Ru'
_chemical_formula_weight         1011.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   18.6540(5)
_cell_length_b                   10.7253(3)
_cell_length_c                   20.2024(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4041.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9794
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   0.6811
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.152
_exptl_absorpt_coefficient_mu    0.565
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Multi Scan'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'SADABS Version 2012/1 (Sheldrick, Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       'Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35415
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.978
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             8723
_reflns_number_gt                7919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_max     0.884
_reflns_Friedel_fraction_full    0.908

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex 3 Version (2018.1)'
_computing_cell_refinement       'Apex 3 Version (2018.1)'
_computing_data_reduction        'Apex 3 Version (2018.1)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+1.9852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3379 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8723
_refine_ls_number_parameters     568
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.74161(2) 0.39254(2) 0.42426(2) 0.03240(8) Uani 1 1 d . . . . .
P1 P 0.88342(8) 0.26572(12) 0.68478(7) 0.0576(3) Uani 1 1 d . . . . .
P2 P 0.60120(9) 0.67825(18) 0.65048(9) 0.0751(4) Uani 1 1 d . . . . .
F1 F 0.9509(3) 0.1812(5) 0.6825(3) 0.159(3) Uani 1 1 d . . . . .
F2 F 0.8422(4) 0.1684(4) 0.6407(2) 0.136(2) Uani 1 1 d . . . . .
F3 F 0.9085(3) 0.3364(3) 0.61916(19) 0.1003(13) Uani 1 1 d . . . . .
F4 F 0.8140(2) 0.3492(4) 0.6860(3) 0.1163(15) Uani 1 1 d . . . . .
F5 F 0.9205(3) 0.3679(5) 0.7266(2) 0.141(2) Uani 1 1 d . . . . .
F6 F 0.8565(3) 0.1981(4) 0.7489(2) 0.1061(14) Uani 1 1 d . . . . .
F7 F 0.6333(3) 0.6790(7) 0.5790(2) 0.141(2) Uani 1 1 d . . . . .
F8 F 0.6481(4) 0.5610(6) 0.6665(3) 0.156(2) Uani 1 1 d . . . . .
F9 F 0.5430(3) 0.5884(6) 0.6237(5) 0.194(3) Uani 1 1 d . . . . .
F10 F 0.5699(5) 0.6766(6) 0.7209(3) 0.209(4) Uani 1 1 d . . . . .
F11 F 0.5557(3) 0.7936(5) 0.6332(3) 0.159(2) Uani 1 1 d . . . . .
F12 F 0.6628(3) 0.7616(6) 0.6765(3) 0.160(2) Uani 1 1 d . . . . .
N1 N 0.68342(17) 0.3013(3) 0.49718(17) 0.0396(7) Uani 1 1 d . . . . .
N2 N 0.72101(17) 0.2259(3) 0.37688(17) 0.0378(7) Uani 1 1 d . . . . .
N3 N 0.84093(17) 0.3141(3) 0.44357(15) 0.0369(7) Uani 1 1 d . . . . .
N4 N 0.80045(16) 0.4681(3) 0.34766(16) 0.0375(7) Uani 1 1 d . . . . .
N5 N 0.76748(16) 0.5502(3) 0.47956(18) 0.0369(7) Uani 1 1 d . . . . .
N6 N 0.64440(16) 0.4687(3) 0.39425(16) 0.0372(7) Uani 1 1 d . . . . .
N7 N 0.75154(18) 0.6643(3) 0.4517(2) 0.0465(9) Uani 1 1 d . . . . .
N8 N 0.62066(19) 0.4309(3) 0.33275(17) 0.0434(8) Uani 1 1 d . . . . .
C1 C 0.6580(3) 0.3442(5) 0.5547(2) 0.0513(11) Uani 1 1 d . . . . .
H1 H 0.671079 0.423838 0.568271 0.062 Uiso 1 1 calc R U . . .
C2 C 0.6129(3) 0.2749(6) 0.5951(3) 0.0673(14) Uani 1 1 d . . . . .
H2 H 0.596350 0.308754 0.634640 0.081 Uiso 1 1 calc R U . . .
C3 C 0.5929(3) 0.1580(6) 0.5772(3) 0.0669(14) Uani 1 1 d . . . . .
H3 H 0.562191 0.112181 0.604126 0.080 Uiso 1 1 calc R U . . .
C4 C 0.6185(3) 0.1069(4) 0.5181(2) 0.0527(11) Uani 1 1 d . . . . .
C5 C 0.6008(3) -0.0139(5) 0.4949(3) 0.0692(15) Uani 1 1 d . . . . .
H5 H 0.571786 -0.065107 0.520629 0.083 Uiso 1 1 calc R U . . .
C6 C 0.6256(3) -0.0564(4) 0.4356(3) 0.0654(15) Uani 1 1 d . . . . .
H6 H 0.614102 -0.136889 0.422168 0.078 Uiso 1 1 calc R U . . .
C7 C 0.6688(2) 0.0200(4) 0.3938(2) 0.0499(11) Uani 1 1 d . . . . .
C8 C 0.6945(3) -0.0153(5) 0.3319(3) 0.0615(13) Uani 1 1 d . . . . .
H8 H 0.685619 -0.095205 0.316012 0.074 Uiso 1 1 calc R U . . .
C9 C 0.7322(3) 0.0661(6) 0.2948(3) 0.0645(14) Uani 1 1 d . . . . .
H9 H 0.750446 0.041883 0.253994 0.077 Uiso 1 1 calc R U . . .
C10 C 0.7437(2) 0.1882(5) 0.3184(2) 0.0519(11) Uani 1 1 d . . . . .
H10 H 0.768237 0.244399 0.291665 0.062 Uiso 1 1 calc R U . . .
C11 C 0.68495(19) 0.1418(3) 0.4158(2) 0.0407(9) Uani 1 1 d . . . . .
C12 C 0.6620(2) 0.1840(4) 0.4786(2) 0.0394(9) Uani 1 1 d . . . . .
C13 C 0.8584(2) 0.2309(4) 0.4895(2) 0.0469(10) Uani 1 1 d . . . . .
H13 H 0.824032 0.207667 0.520518 0.056 Uiso 1 1 calc R U . . .
C14 C 0.9267(3) 0.1770(5) 0.4930(3) 0.0565(12) Uani 1 1 d . . . . .
H14 H 0.937096 0.118913 0.525771 0.068 Uiso 1 1 calc R U . . .
C15 C 0.9776(2) 0.2099(4) 0.4481(3) 0.0540(12) Uani 1 1 d . . . . .
H15 H 1.023080 0.174607 0.450281 0.065 Uiso 1 1 calc R U . . .
C16 C 0.9615(2) 0.2970(4) 0.3986(2) 0.0466(10) Uani 1 1 d . . . . .
C17 C 1.0104(2) 0.3375(5) 0.3482(3) 0.0576(12) Uani 1 1 d . . . . .
H17 H 1.056629 0.305156 0.347547 0.069 Uiso 1 1 calc R U . . .
C18 C 0.9911(2) 0.4206(5) 0.3022(3) 0.0613(13) Uani 1 1 d . . . . .
H18 H 1.024637 0.446836 0.271054 0.074 Uiso 1 1 calc R U . . .
C19 C 0.9201(2) 0.4699(4) 0.3000(2) 0.0499(10) Uani 1 1 d . . . . .
C20 C 0.8954(3) 0.5518(5) 0.2512(3) 0.0642(14) Uani 1 1 d . . . . .
H20 H 0.926659 0.580690 0.218755 0.077 Uiso 1 1 calc R U . . .
C21 C 0.8255(3) 0.5893(6) 0.2510(3) 0.0649(14) Uani 1 1 d . . . . .
H21 H 0.808788 0.643528 0.218566 0.078 Uiso 1 1 calc R U . . .
C22 C 0.7794(3) 0.5451(5) 0.3003(3) 0.0515(12) Uani 1 1 d . . . . .
H22 H 0.731817 0.570949 0.299816 0.062 Uiso 1 1 calc R U . . .
C23 C 0.8915(2) 0.3460(4) 0.3981(2) 0.0383(8) Uani 1 1 d . . . . .
C24 C 0.8704(2) 0.4306(4) 0.3472(2) 0.0395(9) Uani 1 1 d . . . . .
C25 C 0.7997(2) 0.5464(4) 0.5371(2) 0.0404(10) Uani 1 1 d . . . . .
H25 H 0.810604 0.468475 0.554584 0.049 Uiso 1 1 calc R U . . .
C26 C 0.8190(2) 0.6530(4) 0.5746(2) 0.0446(10) Uani 1 1 d . . . . .
C27 C 0.8552(3) 0.6463(5) 0.6356(3) 0.0649(15) Uani 1 1 d . . . . .
H27 H 0.869019 0.569908 0.653281 0.078 Uiso 1 1 calc R U . . .
C28 C 0.8697(4) 0.7554(5) 0.6680(3) 0.0802(18) Uani 1 1 d . . . . .
H28 H 0.894291 0.752455 0.707994 0.096 Uiso 1 1 calc R U . . .
C29 C 0.8490(4) 0.8684(5) 0.6435(3) 0.083(2) Uani 1 1 d . . . . .
H29 H 0.858259 0.940313 0.667831 0.099 Uiso 1 1 calc R U . . .
C30 C 0.8152(4) 0.8774(5) 0.5842(4) 0.0735(17) Uani 1 1 d . . . . .
H30 H 0.802346 0.954971 0.567441 0.088 Uiso 1 1 calc R U . . .
C31 C 0.7998(2) 0.7682(4) 0.5483(2) 0.0490(10) Uani 1 1 d . . . . .
C32 C 0.7665(2) 0.7646(4) 0.4856(3) 0.0544(12) Uani 1 1 d . . . . .
H32 H 0.754087 0.840640 0.466634 0.065 Uiso 1 1 calc R U . . .
C33 C 0.60608(17) 0.5462(3) 0.4297(3) 0.0407(8) Uani 1 1 d . . . . .
H33 H 0.623993 0.570587 0.470634 0.049 Uiso 1 1 calc R U . . .
C34 C 0.5394(2) 0.5948(4) 0.4096(2) 0.0451(12) Uani 1 1 d . . . . .
C35 C 0.4993(3) 0.6797(5) 0.4483(3) 0.0610(13) Uani 1 1 d . . . . .
H35 H 0.515699 0.704743 0.489718 0.073 Uiso 1 1 calc R U . . .
C36 C 0.4365(3) 0.7237(5) 0.4239(5) 0.0807(16) Uani 1 1 d . . . . .
H36 H 0.410219 0.781237 0.448303 0.097 Uiso 1 1 calc R U . . .
C37 C 0.4108(3) 0.6838(8) 0.3622(4) 0.095(2) Uani 1 1 d . . . . .
H37 H 0.367175 0.714580 0.347028 0.114 Uiso 1 1 calc R U . . .
C38 C 0.4479(3) 0.6007(6) 0.3237(3) 0.0781(18) Uani 1 1 d . . . . .
H38 H 0.429754 0.574001 0.283186 0.094 Uiso 1 1 calc R U . . .
C39 C 0.5149(2) 0.5568(5) 0.3476(2) 0.0514(11) Uani 1 1 d . . . . .
C40 C 0.5592(2) 0.4732(4) 0.3119(2) 0.0489(10) Uani 1 1 d . . . . .
H40 H 0.543270 0.446735 0.270576 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N4 2.063(3) . ?
Ru1 N2 2.063(3) . ?
Ru1 N3 2.072(3) . ?
Ru1 N1 2.075(3) . ?
Ru1 N6 2.079(3) . ?
Ru1 N5 2.084(3) . ?
P1 F5 1.547(4) . ?
P1 F1 1.552(4) . ?
P1 F6 1.567(4) . ?
P1 F2 1.573(4) . ?
P1 F4 1.575(4) . ?
P1 F3 1.597(4) . ?
P2 F10 1.538(5) . ?
P2 F11 1.540(5) . ?
P2 F12 1.548(5) . ?
P2 F9 1.549(6) . ?
P2 F7 1.564(5) . ?
P2 F8 1.566(5) . ?
N1 C1 1.337(6) . ?
N1 C12 1.373(5) . ?
N2 C10 1.318(6) . ?
N2 C11 1.372(5) . ?
N3 C13 1.328(5) . ?
N3 C23 1.362(5) . ?
N4 C22 1.323(6) . ?
N4 C24 1.366(5) . ?
N5 C25 1.309(6) . ?
N5 N7 1.379(5) . ?
N6 C33 1.309(5) . ?
N6 N8 1.380(5) . ?
N7 C32 1.304(6) . ?
N8 C40 1.303(5) . ?
C1 C2 1.387(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.357(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(8) . ?
C3 H3 0.9300 . ?
C4 C12 1.407(6) . ?
C4 C5 1.416(7) . ?
C5 C6 1.362(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.427(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(7) . ?
C7 C11 1.413(6) . ?
C8 C9 1.347(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.410(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.413(6) . ?
C13 C14 1.401(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.360(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.402(7) . ?
C15 H15 0.9300 . ?
C16 C23 1.407(5) . ?
C16 C17 1.434(7) . ?
C17 C18 1.338(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.428(7) . ?
C18 H18 0.9300 . ?
C19 C24 1.395(6) . ?
C19 C20 1.399(7) . ?
C20 C21 1.364(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.400(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.426(6) . ?
C25 C26 1.418(6) . ?
C25 H25 0.9300 . ?
C26 C31 1.393(6) . ?
C26 C27 1.406(7) . ?
C27 C28 1.368(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.358(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.407(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.411(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.409(5) . ?
C33 H33 0.9300 . ?
C34 C39 1.393(7) . ?
C34 C35 1.414(6) . ?
C35 C36 1.356(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.402(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.371(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.422(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.416(7) . ?
C40 H40 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru1 N2 95.24(13) . . ?
N4 Ru1 N3 79.93(12) . . ?
N2 Ru1 N3 84.38(12) . . ?
N4 Ru1 N1 174.91(13) . . ?
N2 Ru1 N1 79.84(13) . . ?
N3 Ru1 N1 98.20(13) . . ?
N4 Ru1 N6 95.22(12) . . ?
N2 Ru1 N6 92.43(13) . . ?
N3 Ru1 N6 173.90(13) . . ?
N1 Ru1 N6 86.33(13) . . ?
N4 Ru1 N5 87.72(13) . . ?
N2 Ru1 N5 174.20(13) . . ?
N3 Ru1 N5 91.24(12) . . ?
N1 Ru1 N5 97.08(14) . . ?
N6 Ru1 N5 92.27(12) . . ?
F5 P1 F1 93.8(4) . . ?
F5 P1 F6 91.2(3) . . ?
F1 P1 F6 90.9(3) . . ?
F5 P1 F2 176.3(4) . . ?
F1 P1 F2 89.5(4) . . ?
F6 P1 F2 90.2(3) . . ?
F5 P1 F4 87.5(3) . . ?
F1 P1 F4 178.6(4) . . ?
F6 P1 F4 89.3(3) . . ?
F2 P1 F4 89.1(3) . . ?
F5 P1 F3 89.2(3) . . ?
F1 P1 F3 90.8(3) . . ?
F6 P1 F3 178.3(3) . . ?
F2 P1 F3 89.3(3) . . ?
F4 P1 F3 89.1(3) . . ?
F10 P2 F11 90.6(4) . . ?
F10 P2 F12 88.5(5) . . ?
F11 P2 F12 91.3(4) . . ?
F10 P2 F9 92.9(5) . . ?
F11 P2 F9 92.0(4) . . ?
F12 P2 F9 176.5(4) . . ?
F10 P2 F7 179.6(4) . . ?
F11 P2 F7 89.8(4) . . ?
F12 P2 F7 91.5(4) . . ?
F9 P2 F7 87.1(4) . . ?
F10 P2 F8 90.7(4) . . ?
F11 P2 F8 178.7(4) . . ?
F12 P2 F8 88.8(4) . . ?
F9 P2 F8 87.9(4) . . ?
F7 P2 F8 88.9(4) . . ?
C1 N1 C12 116.7(4) . . ?
C1 N1 Ru1 129.9(3) . . ?
C12 N1 Ru1 113.0(3) . . ?
C10 N2 C11 118.0(4) . . ?
C10 N2 Ru1 128.4(3) . . ?
C11 N2 Ru1 113.2(3) . . ?
C13 N3 C23 118.1(3) . . ?
C13 N3 Ru1 128.6(3) . . ?
C23 N3 Ru1 113.0(2) . . ?
C22 N4 C24 117.6(4) . . ?
C22 N4 Ru1 129.0(3) . . ?
C24 N4 Ru1 113.4(3) . . ?
C25 N5 N7 119.3(4) . . ?
C25 N5 Ru1 123.8(3) . . ?
N7 N5 Ru1 116.8(3) . . ?
C33 N6 N8 120.2(3) . . ?
C33 N6 Ru1 124.5(3) . . ?
N8 N6 Ru1 115.3(2) . . ?
C32 N7 N5 118.1(4) . . ?
C40 N8 N6 118.1(4) . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C12 116.8(4) . . ?
C3 C4 C5 124.1(5) . . ?
C12 C4 C5 119.0(5) . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 121.3(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C11 117.4(5) . . ?
C8 C7 C6 124.8(5) . . ?
C11 C7 C6 117.7(5) . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 122.6(5) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N2 C11 C7 122.1(4) . . ?
N2 C11 C12 116.9(3) . . ?
C7 C11 C12 120.9(4) . . ?
N1 C12 C4 123.5(4) . . ?
N1 C12 C11 116.8(4) . . ?
C4 C12 C11 119.7(4) . . ?
N3 C13 C14 122.4(4) . . ?
N3 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C23 116.9(4) . . ?
C15 C16 C17 124.9(4) . . ?
C23 C16 C17 118.1(4) . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C24 C19 C20 117.0(4) . . ?
C24 C19 C18 118.9(4) . . ?
C20 C19 C18 124.0(4) . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.1(5) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
N4 C22 C21 122.9(5) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N3 C23 C16 123.0(4) . . ?
N3 C23 C24 117.1(3) . . ?
C16 C23 C24 120.0(4) . . ?
N4 C24 C19 123.3(4) . . ?
N4 C24 C23 116.6(3) . . ?
C19 C24 C23 120.1(4) . . ?
N5 C25 C26 124.5(4) . . ?
N5 C25 H25 117.8 . . ?
C26 C25 H25 117.8 . . ?
C31 C26 C27 120.3(4) . . ?
C31 C26 C25 116.4(4) . . ?
C27 C26 C25 123.3(4) . . ?
C28 C27 C26 118.0(5) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C29 C28 C27 122.1(6) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C30 C29 C28 120.9(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.4(5) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C26 C31 C30 119.2(5) . . ?
C26 C31 C32 115.6(4) . . ?
C30 C31 C32 125.1(4) . . ?
N7 C32 C31 126.0(4) . . ?
N7 C32 H32 117.0 . . ?
C31 C32 H32 117.0 . . ?
N6 C33 C34 124.0(4) . . ?
N6 C33 H33 118.0 . . ?
C34 C33 H33 118.0 . . ?
C39 C34 C33 116.0(4) . . ?
C39 C34 C35 120.9(4) . . ?
C33 C34 C35 123.1(5) . . ?
C36 C35 C34 118.6(6) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 120.9(6) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 122.0(5) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 117.8(6) . . ?
C37 C38 H38 121.1 . . ?
C39 C38 H38 121.1 . . ?
C34 C39 C40 116.9(4) . . ?
C34 C39 C38 119.8(5) . . ?
C40 C39 C38 123.3(5) . . ?
N8 C40 C39 124.6(4) . . ?
N8 C40 H40 117.7 . . ?
C39 C40 H40 117.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 F8 0.93 2.51 3.246(7) 136.7 . yes
C13 H13 F2 0.93 2.49 3.141(7) 127.5 . yes
C33 H33 F7 0.93 2.48 3.374(7) 160.2 . yes
C22 H22 F6 0.93 2.37 3.193(7) 147.0 4_654 yes

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.047



