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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1838011'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H40 F6 N10 O0 P Ru'
_chemical_formula_weight         786.76

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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.535(8)
_cell_length_b                   9.567(9)
_cell_length_c                   10.751(10)
_cell_angle_alpha                91.663(19)
_cell_angle_beta                 90.941(14)
_cell_angle_gamma                98.96(2)
_cell_volume                     866.5(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2519
_cell_measurement_theta_min      2.4164
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             403
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.568
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8248
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            12672
_diffrn_reflns_av_unetI/netI     0.1149
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.416
_diffrn_reflns_theta_max         27.359
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3873
_reflns_number_gt                2715
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0353P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3873
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_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 1.0000 0.0000 0.0000 0.02476(17) Uani 1 2 d S . P . .
P1 P 0.0000 -0.5000 -0.5000 0.0280(4) Uani 1 2 d S . P . .
F1 F 0.0101(4) -0.3574(3) -0.4182(3) 0.0564(9) Uani 1 1 d . . . . .
F2 F 0.1870(3) -0.4945(4) -0.4821(3) 0.0592(9) Uani 1 1 d . . . . .
F3 F 0.0291(3) -0.4092(3) -0.6234(2) 0.0434(7) Uani 1 1 d . . . . .
N1 N 0.8996(4) -0.0091(3) 0.1786(3) 0.0186(7) Uani 1 1 d . . . . .
N2 N 0.7287(4) -0.0125(4) 0.5446(3) 0.0250(8) Uani 1 1 d . . . . .
N3 N 0.8279(4) -0.1723(4) -0.0535(3) 0.0221(8) Uani 1 1 d . . . . .
N4 N 0.4686(4) -0.4972(4) -0.1870(3) 0.0290(9) Uani 1 1 d . . . . .
N5 N 0.7666(4) 0.2168(4) -0.0840(3) 0.0313(9) Uani 1 1 d . . . . .
C1 C 0.8632(5) -0.1205(4) 0.3779(4) 0.0226(9) Uani 1 1 d . . . . .
H1A H 0.8793 -0.1957 0.4270 0.027 Uiso 1 1 calc R U . . .
C2 C 0.9199(4) -0.1126(4) 0.2588(4) 0.0223(9) Uani 1 1 d . . . . .
H2A H 0.9760 -0.1830 0.2311 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8146(5) 0.0889(4) 0.2230(4) 0.0222(9) Uani 1 1 d . . . . .
H3A H 0.7945 0.1592 0.1697 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7800(5) -0.0135(4) 0.4259(4) 0.0219(9) Uani 1 1 d . . . . .
C5 C 0.7553(5) 0.0923(4) 0.3419(4) 0.0224(9) Uani 1 1 d . . . . .
H5A H 0.6993 0.1640 0.3665 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7444(5) -0.1293(5) 0.6254(4) 0.0352(11) Uani 1 1 d . . . . .
H6B H 0.7095 -0.1136 0.7083 0.042 Uiso 1 1 d R U . . .
H6A H 0.8538 -0.1416 0.6231 0.042 Uiso 1 1 d R U . . .
H6C H 0.6851 -0.2121 0.5848 0.042 Uiso 1 1 d R U . . .
C7 C 0.6649(5) 0.1098(5) 0.5983(4) 0.0302(11) Uani 1 1 d . . . . .
H7B H 0.6383 0.0991 0.6843 0.036 Uiso 1 1 d R U . . .
H7A H 0.5752 0.1210 0.5465 0.036 Uiso 1 1 d R U . . .
H7C H 0.7441 0.1906 0.5853 0.036 Uiso 1 1 d R U . . .
C8 C 0.7475(5) -0.4006(4) -0.1595(4) 0.0241(9) Uani 1 1 d . . . . .
H8A H 0.7785 -0.4777 -0.2017 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6698(5) -0.1698(5) -0.0321(4) 0.0229(9) Uani 1 1 d . . . . .
H9A H 0.6425 -0.0922 0.0119 0.028 Uiso 1 1 calc R U . . .
C10 C 0.8593(5) -0.2912(4) -0.1145(4) 0.0242(9) Uani 1 1 d . . . . .
H10A H 0.9653 -0.2989 -0.1267 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5501(5) -0.2752(4) -0.0718(4) 0.0254(10) Uani 1 1 d . . . . .
H11A H 0.4457 -0.2679 -0.0530 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5831(5) -0.3951(5) -0.1411(4) 0.0235(9) Uani 1 1 d . . . . .
C13 C 0.3000(5) -0.4903(5) -0.1689(4) 0.0350(11) Uani 1 1 d . . . . .
H13B H 0.2318 -0.5636 -0.2152 0.042 Uiso 1 1 d R U . . .
H13A H 0.2851 -0.3971 -0.1922 0.042 Uiso 1 1 d R U . . .
H13C H 0.2837 -0.4943 -0.0809 0.042 Uiso 1 1 d R U . . .
C14 C 0.5058(6) -0.6135(5) -0.2683(5) 0.0394(12) Uani 1 1 d . . . . .
H14B H 0.4127 -0.6721 -0.3026 0.047 Uiso 1 1 d R U . . .
H14A H 0.5708 -0.6655 -0.2195 0.047 Uiso 1 1 d R U . . .
H14C H 0.5729 -0.5686 -0.3311 0.047 Uiso 1 1 d R U . . .
C15 C 0.8488(5) 0.1376(4) -0.0521(4) 0.0213(9) Uani 1 1 d . . . . .


_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 C15 2.064(4) 2_755 ?
Ru1 C15 2.064(4) . ?
Ru1 N3 2.090(4) . ?
Ru1 N3 2.090(4) 2_755 ?
Ru1 N1 2.114(4) . ?
Ru1 N1 2.114(4) 2_755 ?
P1 F1 1.592(3) . ?
P1 F1 1.592(3) 2_544 ?
P1 F2 1.597(3) . ?
P1 F2 1.597(3) 2_544 ?
P1 F3 1.609(3) 2_544 ?
P1 F3 1.609(3) . ?
N1 C3 1.353(5) . ?
N1 C2 1.361(5) . ?
N2 C4 1.356(5) . ?
N2 C6 1.456(5) . ?
N2 C7 1.473(5) . ?
N3 C10 1.361(5) . ?
N3 C9 1.376(5) . ?
N4 C12 1.346(5) . ?
N4 C13 1.467(5) . ?
N4 C14 1.471(5) . ?
N5 C15 1.164(5) . ?
C1 C2 1.376(5) . ?
C1 C4 1.424(6) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 C5 1.384(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.413(6) . ?
C5 H5A 0.9300 . ?
C6 H6B 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7B 0.9601 . ?
C7 H7A 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C10 1.373(5) . ?
C8 C12 1.429(6) . ?
C8 H8A 0.9300 . ?
C9 C11 1.373(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.417(6) . ?
C11 H11A 0.9300 . ?
C13 H13B 0.9601 . ?
C13 H13A 0.9599 . ?
C13 H13C 0.9599 . ?
C14 H14B 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Ru1 C15 180.0 2_755 . ?
C15 Ru1 N3 89.83(16) 2_755 . ?
C15 Ru1 N3 90.17(16) . . ?
C15 Ru1 N3 90.17(16) 2_755 2_755 ?
C15 Ru1 N3 89.83(16) . 2_755 ?
N3 Ru1 N3 180.00(14) . 2_755 ?
C15 Ru1 N1 90.43(14) 2_755 . ?
C15 Ru1 N1 89.57(14) . . ?
N3 Ru1 N1 87.59(13) . . ?
N3 Ru1 N1 92.41(13) 2_755 . ?
C15 Ru1 N1 89.57(14) 2_755 2_755 ?
C15 Ru1 N1 90.43(14) . 2_755 ?
N3 Ru1 N1 92.41(13) . 2_755 ?
N3 Ru1 N1 87.59(13) 2_755 2_755 ?
N1 Ru1 N1 180.0 . 2_755 ?
F1 P1 F1 180.0 . 2_544 ?
F1 P1 F2 89.85(17) . . ?
F1 P1 F2 90.15(17) 2_544 . ?
F1 P1 F2 90.15(17) . 2_544 ?
F1 P1 F2 89.85(17) 2_544 2_544 ?
F2 P1 F2 180.0 . 2_544 ?
F1 P1 F3 90.08(16) . 2_544 ?
F1 P1 F3 89.92(16) 2_544 2_544 ?
F2 P1 F3 89.98(15) . 2_544 ?
F2 P1 F3 90.02(15) 2_544 2_544 ?
F1 P1 F3 89.92(16) . . ?
F1 P1 F3 90.08(16) 2_544 . ?
F2 P1 F3 90.02(15) . . ?
F2 P1 F3 89.98(15) 2_544 . ?
F3 P1 F3 180.0(2) 2_544 . ?
C3 N1 C2 115.1(3) . . ?
C3 N1 Ru1 122.8(3) . . ?
C2 N1 Ru1 122.1(3) . . ?
C4 N2 C6 120.7(4) . . ?
C4 N2 C7 121.3(4) . . ?
C6 N2 C7 117.9(3) . . ?
C10 N3 C9 114.9(4) . . ?
C10 N3 Ru1 124.3(3) . . ?
C9 N3 Ru1 120.8(3) . . ?
C12 N4 C13 121.6(4) . . ?
C12 N4 C14 121.5(4) . . ?
C13 N4 C14 116.6(4) . . ?
C2 C1 C4 119.9(4) . . ?
C2 C1 H1A 120.0 . . ?
C4 C1 H1A 120.0 . . ?
N1 C2 C1 124.7(4) . . ?
N1 C2 H2A 117.7 . . ?
C1 C2 H2A 117.7 . . ?
N1 C3 C5 124.8(4) . . ?
N1 C3 H3A 117.6 . . ?
C5 C3 H3A 117.6 . . ?
N2 C4 C5 122.2(4) . . ?
N2 C4 C1 122.3(4) . . ?
C5 C4 C1 115.6(4) . . ?
C3 C5 C4 119.9(4) . . ?
C3 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
N2 C6 H6B 112.7 . . ?
N2 C6 H6A 106.2 . . ?
H6B C6 H6A 112.7 . . ?
N2 C6 H6C 105.8 . . ?
H6B C6 H6C 112.7 . . ?
H6A C6 H6C 106.3 . . ?
N2 C7 H7B 113.0 . . ?
N2 C7 H7A 106.0 . . ?
H7B C7 H7A 112.7 . . ?
N2 C7 H7C 105.7 . . ?
H7B C7 H7C 112.7 . . ?
H7A C7 H7C 106.3 . . ?
C10 C8 C12 119.5(4) . . ?
C10 C8 H8A 120.2 . . ?
C12 C8 H8A 120.2 . . ?
C11 C9 N3 123.7(4) . . ?
C11 C9 H9A 118.2 . . ?
N3 C9 H9A 118.2 . . ?
N3 C10 C8 125.4(4) . . ?
N3 C10 H10A 117.3 . . ?
C8 C10 H10A 117.3 . . ?
C9 C11 C12 121.1(4) . . ?
C9 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
N4 C12 C11 122.8(4) . . ?
N4 C12 C8 121.9(4) . . ?
C11 C12 C8 115.3(4) . . ?
N4 C13 H13B 112.5 . . ?
N4 C13 H13A 105.9 . . ?
H13B C13 H13A 112.7 . . ?
N4 C13 H13C 106.4 . . ?
H13B C13 H13C 112.7 . . ?
H13A C13 H13C 106.3 . . ?
N4 C14 H14B 112.8 . . ?
N4 C14 H14A 106.5 . . ?
H14B C14 H14A 112.7 . . ?
N4 C14 H14C 105.3 . . ?
H14B C14 H14C 112.7 . . ?
H14A C14 H14C 106.3 . . ?
N5 C15 Ru1 178.0(4) . . ?

_refine_diff_density_max         0.943
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_1-R
_database_code_depnum_ccdc_archive 'CCDC 1838013'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H105 F24 Mn2 N25 O2 P4 Ru'
_chemical_formula_weight         2455.89

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'
F F 0.0171 0.0103 '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'
Mn Mn 0.3368 0.7283 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.2621(8)
_cell_length_b                   15.9092(16)
_cell_length_c                   16.0561(14)
_cell_angle_alpha                114.126(4)
_cell_angle_beta                 90.781(3)
_cell_angle_gamma                93.483(4)
_cell_volume                     2850.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8050
_cell_measurement_theta_min      2.9719
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             1254
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.336
_exptl_absorpt_coefficient_mu    0.502
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            29112
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.783
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             12882
_reflns_number_gt                7807
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1305P)²+3.0385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12882
_refine_ls_number_parameters     727
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.2528
_refine_ls_wR_factor_gt          0.2403
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_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 0.0000 0.0000 0.0000 0.02217(17) Uani 1 2 d S . P . .
Mn1 Mn -0.01771(6) 0.35995(5) 0.18607(5) 0.0229(2) Uani 1 1 d . . . . .
N1 N -0.0301(3) 0.2125(3) 0.1232(3) 0.0272(9) Uani 1 1 d . . . . .
N2 N 0.0496(3) -0.0182(3) 0.1175(3) 0.0261(9) Uani 1 1 d . . . . .
N3 N 0.1563(5) -0.0577(4) 0.3489(4) 0.0542(15) Uani 1 1 d . . . . .
N4 N -0.1677(3) -0.0317(3) 0.0122(3) 0.0274(9) Uani 1 1 d . . . . .
N5 N -0.5007(4) -0.0999(4) 0.0326(5) 0.0593(16) Uani 1 1 d . . . . .
N6 N -0.0815(4) 0.3806(3) 0.0662(3) 0.0316(10) Uani 1 1 d . . . . .
N7 N -0.1899(3) 0.3872(3) 0.2248(3) 0.0302(10) Uani 1 1 d . . . . .
N8 N 0.0573(4) 0.3781(3) 0.3197(3) 0.0309(10) Uani 1 1 d . . . . .
N9 N 0.1596(3) 0.3739(3) 0.1608(3) 0.0280(9) Uani 1 1 d . . . . .
N10 N 0.0031(3) 0.5169(3) 0.2489(3) 0.0285(9) Uani 1 1 d . . . . .
C1 C -0.0183(4) 0.1352(4) 0.0769(3) 0.0263(10) Uani 1 1 d . . . . .
C2 C 0.0134(5) 0.0298(4) 0.2026(4) 0.0387(13) Uani 1 1 d . . . . .
H2A H -0.0363 0.0738 0.2089 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1619(4) -0.0938(4) 0.1872(4) 0.0317(12) Uani 1 1 d . . . . .
H3A H 0.2139 -0.1364 0.1791 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0437(5) 0.0189(5) 0.2794(4) 0.0459(16) Uani 1 1 d . . . . .
H4A H 0.0133 0.0531 0.3348 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1225(5) -0.0455(4) 0.2740(4) 0.0387(13) Uani 1 1 d . . . . .
C6 C 0.1243(4) -0.0788(3) 0.1136(4) 0.0273(10) Uani 1 1 d . . . . .
H6A H 0.1523 -0.1128 0.0570 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1174(9) -0.0023(8) 0.4389(6) 0.104(4) Uani 1 1 d . . . . .
H7B H 0.1530 -0.0127 0.4872 0.125 Uiso 1 1 d R U . . .
H7A H 0.0398 -0.0169 0.4345 0.125 Uiso 1 1 d R U . . .
H7C H 0.1276 0.0607 0.4464 0.125 Uiso 1 1 d R U . . .
C8 C 0.2422(6) -0.1191(6) 0.3419(5) 0.064(2) Uani 1 1 d . . . . .
H8B H 0.2664 -0.1171 0.3999 0.077 Uiso 1 1 d R U . . .
H8A H 0.2998 -0.1017 0.3110 0.077 Uiso 1 1 d R U . . .
H8C H 0.2131 -0.1796 0.3006 0.077 Uiso 1 1 d R U . . .
C9 C -0.3934(4) -0.0777(4) 0.0255(5) 0.0403(14) Uani 1 1 d . . . . .
C10 C -0.3347(4) -0.1257(4) -0.0510(4) 0.0395(14) Uani 1 1 d . . . . .
H10A H -0.3692 -0.1752 -0.1002 0.047 Uiso 1 1 calc R U . . .
C11 C -0.2255(4) 0.0167(4) 0.0853(4) 0.0357(12) Uani 1 1 d . . . . .
H11A H -0.1895 0.0675 0.1323 0.043 Uiso 1 1 calc R U . . .
C12 C -0.3334(5) -0.0036(4) 0.0951(5) 0.0438(15) Uani 1 1 d . . . . .
H12A H -0.3672 0.0318 0.1484 0.053 Uiso 1 1 calc R U . . .
C13 C -0.2265(4) -0.1009(4) -0.0545(4) 0.0312(11) Uani 1 1 d . . . . .
H13A H -0.1910 -0.1347 -0.1074 0.037 Uiso 1 1 calc R U . . .
C14 C -0.5552(6) -0.0514(6) 0.1171(6) 0.071(2) Uani 1 1 d . . . . .
H14B H -0.6270 -0.0788 0.1176 0.086 Uiso 1 1 d R U . . .
H14A H -0.5560 0.0113 0.1238 0.086 Uiso 1 1 d R U . . .
H14C H -0.5073 -0.0503 0.1654 0.086 Uiso 1 1 d R U . . .
C15 C -0.5578(6) -0.1804(6) -0.0388(7) 0.074(3) Uani 1 1 d . . . . .
H15B H -0.6292 -0.1946 -0.0220 0.089 Uiso 1 1 d R U . . .
H15A H -0.5109 -0.2300 -0.0520 0.089 Uiso 1 1 d R U . . .
H15C H -0.5600 -0.1672 -0.0920 0.089 Uiso 1 1 d R U . . .
C16 C -0.1289(6) 0.4152(5) -0.0846(5) 0.058(2) Uani 1 1 d . . . . .
H16A H -0.1442 0.4280 -0.1349 0.070 Uiso 1 1 calc R U . . .
C17 C -0.0759(6) 0.3394(5) -0.0947(5) 0.0541(18) Uani 1 1 d . . . . .
H17A H -0.0546 0.2988 -0.1517 0.065 Uiso 1 1 calc R U . . .
C18 C -0.0547(5) 0.3250(4) -0.0173(4) 0.0382(13) Uani 1 1 d . . . . .
H18A H -0.0192 0.2727 -0.0239 0.046 Uiso 1 1 calc R U . . .
C19 C -0.1597(6) 0.4724(5) 0.0001(5) 0.0543(19) Uani 1 1 d . . . . .
H19A H -0.1966 0.5240 0.0071 0.065 Uiso 1 1 calc R U . . .
C20 C -0.1369(4) 0.4546(4) 0.0754(4) 0.0327(12) Uani 1 1 d . . . . .
C21 C -0.2429(4) 0.4538(4) 0.2094(4) 0.0326(12) Uani 1 1 d . . . . .
C22 C -0.4092(5) 0.4060(5) 0.2610(5) 0.0547(18) Uani 1 1 d . . . . .
H22A H -0.4825 0.4131 0.2744 0.066 Uiso 1 1 calc R U . . .
C23 C -0.3549(5) 0.3391(5) 0.2744(5) 0.0512(17) Uani 1 1 d . . . . .
H23A H -0.3912 0.2986 0.2949 0.061 Uiso 1 1 calc R U . . .
C24 C -0.3534(5) 0.4617(4) 0.2274(5) 0.0493(17) Uani 1 1 d . . . . .
H24A H -0.3901 0.5059 0.2165 0.059 Uiso 1 1 calc R U . . .
C25 C -0.2463(5) 0.3337(4) 0.2569(4) 0.0362(12) Uani 1 1 d . . . . .
H25A H -0.2094 0.2897 0.2682 0.043 Uiso 1 1 calc R U . . .
C26 C 0.0596(6) 0.3271(6) 0.4410(5) 0.059(2) Uani 1 1 d . . . . .
H26A H 0.0301 0.2885 0.4668 0.070 Uiso 1 1 calc R U . . .
C27 C 0.0198(5) 0.3218(4) 0.3581(4) 0.0414(14) Uani 1 1 d . . . . .
H27A H -0.0359 0.2769 0.3272 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1401(4) 0.4423(4) 0.3616(4) 0.0332(12) Uani 1 1 d . . . . .
C29 C 0.1434(7) 0.3909(6) 0.4833(5) 0.068(2) Uani 1 1 d . . . . .
H29A H 0.1744 0.3942 0.5378 0.082 Uiso 1 1 calc R U . . .
C30 C 0.1846(6) 0.4525(6) 0.4461(5) 0.0593(19) Uani 1 1 d . . . . .
H30A H 0.2396 0.4982 0.4768 0.071 Uiso 1 1 calc R U . . .
C31 C 0.2955(5) 0.3380(4) 0.0474(4) 0.0376(13) Uani 1 1 d . . . . .
H31A H 0.3178 0.3000 -0.0102 0.045 Uiso 1 1 calc R U . . .
C32 C 0.3258(4) 0.4666(4) 0.1894(4) 0.0371(13) Uani 1 1 d . . . . .
H32A H 0.3702 0.5174 0.2283 0.044 Uiso 1 1 calc R U . . .
C33 C 0.1962(5) 0.3207(4) 0.0780(4) 0.0348(12) Uani 1 1 d . . . . .
H33A H 0.1517 0.2697 0.0396 0.042 Uiso 1 1 calc R U . . .
C34 C 0.2255(4) 0.4463(4) 0.2185(4) 0.0300(11) Uani 1 1 d . . . . .
C35 C 0.3608(4) 0.4133(4) 0.1048(4) 0.0377(13) Uani 1 1 d . . . . .
H35A H 0.4281 0.4280 0.0862 0.045 Uiso 1 1 calc R U . . .
C36 C -0.0753(5) 0.6612(4) 0.2894(4) 0.0423(14) Uani 1 1 d . . . . .
H36A H -0.1325 0.6943 0.2832 0.051 Uiso 1 1 calc R U . . .
C37 C -0.0795(4) 0.5662(4) 0.2397(4) 0.0326(12) Uani 1 1 d . . . . .
C38 C 0.0906(4) 0.5619(4) 0.3050(4) 0.0305(11) Uani 1 1 d . . . . .
C39 C 0.0970(5) 0.6569(4) 0.3555(4) 0.0368(13) Uani 1 1 d . . . . .
H39A H 0.1576 0.6863 0.3942 0.044 Uiso 1 1 calc R U . . .
C40 C 0.0129(5) 0.7069(4) 0.3477(4) 0.0444(15) Uani 1 1 d . . . . .
H40A H 0.0155 0.7705 0.3813 0.053 Uiso 1 1 calc R U . . .
C41 C -0.1760(4) 0.5134(4) 0.1705(4) 0.0353(13) Uani 1 1 d . . . . .
C42 C -0.2519(5) 0.5861(4) 0.1639(5) 0.0494(17) Uani 1 1 d . . . . .
H42A H -0.2766 0.6230 0.2235 0.074 Uiso 1 1 calc R U . . .
H42B H -0.2119 0.6251 0.1407 0.074 Uiso 1 1 calc R U . . .
H42C H -0.3138 0.5548 0.1236 0.074 Uiso 1 1 calc R U . . .
C43 C 0.1842(4) 0.5039(4) 0.3136(4) 0.0331(12) Uani 1 1 d . . . . .
C44 C 0.2799(5) 0.5696(5) 0.3728(4) 0.0461(15) Uani 1 1 d . . . . .
H44A H 0.2553 0.6060 0.4325 0.069 Uiso 1 1 calc R U . . .
H44B H 0.3381 0.5340 0.3779 0.069 Uiso 1 1 calc R U . . .
H44C H 0.3059 0.6095 0.3448 0.069 Uiso 1 1 calc R U . . .
P1 P -0.2617(2) 0.16478(13) 0.40146(13) 0.0646(6) Uani 1 1 d . . . . .
P2 P 0.4429(2) -0.30020(17) 0.1665(2) 0.0791(8) Uani 1 1 d . . . . .
F1 F -0.3806(6) 0.1748(5) 0.3617(5) 0.129(3) Uani 1 1 d . . . . .
F2 F -0.2170(6) 0.1261(4) 0.3041(3) 0.110(2) Uani 1 1 d . . . . .
F3 F -0.1537(5) 0.1538(5) 0.4477(4) 0.105(2) Uani 1 1 d . . . . .
F4 F -0.3150(5) 0.2037(3) 0.5022(3) 0.0905(17) Uani 1 1 d . . . . .
F5 F -0.2260(4) 0.2662(3) 0.4189(3) 0.0729(13) Uani 1 1 d . . . . .
F6 F -0.3133(9) 0.0634(4) 0.3927(5) 0.180(4) Uani 1 1 d . . . . .
F7 F 0.3635(5) -0.2561(4) 0.1188(5) 0.113(2) Uani 1 1 d . . . . .
F8 F 0.4160(6) -0.3984(4) 0.0813(5) 0.119(2) Uani 1 1 d . . . . .
F9 F 0.3376(4) -0.3212(3) 0.2160(4) 0.0821(15) Uani 1 1 d . . . . .
F10 F 0.5128(5) -0.3499(6) 0.2133(7) 0.161(4) Uani 1 1 d . . . . .
F11 F 0.5441(6) -0.2815(4) 0.1159(6) 0.146(3) Uani 1 1 d . . . . .
F12 F 0.4638(4) -0.2020(4) 0.2471(5) 0.123(3) Uani 1 1 d . . . . .
C45 C -0.1889(7) -0.1620(5) 0.1936(6) 0.062(2) Uani 1 1 d . . . . .
N11 N -0.1225(8) -0.1979(6) 0.1414(6) 0.095(3) Uani 1 1 d . . . . .
C46 C -0.2697(13) -0.1233(9) 0.2540(10) 0.156(6) Uani 1 1 d . . . . .
H46A H -0.3012 -0.0771 0.2391 0.234 Uiso 1 1 d R U . . .
H46B H -0.2380 -0.0953 0.3150 0.234 Uiso 1 1 d R U . . .
H46C H -0.3257 -0.1699 0.2499 0.234 Uiso 1 1 d R U . . .
C47 C 0.6679(8) 0.7681(6) 0.7005(6) 0.074(3) Uani 1 1 d . . . . .
N12 N 0.6456(7) 0.7056(7) 0.7100(7) 0.107(3) Uani 1 1 d . . . . .
C48 C 0.6860(13) 0.8540(11) 0.6839(9) 0.158(7) Uani 1 1 d . . . . .
H48A H 0.6165 0.8749 0.6755 0.237 Uiso 1 1 d R U . . .
H48B H 0.7274 0.8414 0.6304 0.237 Uiso 1 1 d R U . . .
H48C H 0.7253 0.9011 0.7358 0.237 Uiso 1 1 d R U . . .
O1 O -0.2706(12) 0.7731(13) 0.4341(10) 0.105(6) Uani 0.5 1 d . . P A 1
O2 O -0.3444(15) 0.764(3) 0.4315(12) 0.240(18) Uani 0.5 1 d . . P B 2
C49 C 0.499(4) 0.5059(19) 0.515(2) 0.087(7) Uani 0.5 1 d D U P C -1
C50 C 0.567(3) 0.5980(18) 0.564(2) 0.192(13) Uani 0.5 1 d D U P C -1
H50A H 0.6352 0.5887 0.5874 0.288 Uiso 0.5 1 d R U P C -1
H50B H 0.5272 0.6399 0.6127 0.288 Uiso 0.5 1 d R U P C -1
H50C H 0.5807 0.6236 0.5197 0.288 Uiso 0.5 1 d R U P C -1
N13 N 0.4738(13) 0.4306(15) 0.5055(12) 0.121(7) Uani 0.5 1 d D U P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.024(5) . ?
Ru1 C1 2.024(5) 2 ?
Ru1 N2 2.110(4) . ?
Ru1 N2 2.110(4) 2 ?
Ru1 N4 2.119(4) . ?
Ru1 N4 2.119(4) 2 ?
Mn1 N1 2.136(4) . ?
Mn1 N6 2.220(4) . ?
Mn1 N8 2.222(4) . ?
Mn1 N7 2.227(4) . ?
Mn1 N9 2.231(4) . ?
Mn1 N10 2.275(4) . ?
N1 C1 1.167(7) . ?
N2 C6 1.353(6) . ?
N2 C2 1.361(7) . ?
N3 C5 1.358(8) . ?
N3 C8 1.454(8) . ?
N3 C7 1.456(9) . ?
N4 C13 1.340(6) . ?
N4 C11 1.351(7) . ?
N5 C9 1.359(7) . ?
N5 C15 1.454(10) . ?
N5 C14 1.454(10) . ?
N6 C18 1.329(7) . ?
N6 C20 1.352(7) . ?
N7 C25 1.330(7) . ?
N7 C21 1.378(6) . ?
N8 C27 1.345(7) . ?
N8 C28 1.349(7) . ?
N9 C33 1.352(7) . ?
N9 C34 1.354(7) . ?
N10 C38 1.353(6) . ?
N10 C37 1.359(6) . ?
C2 C4 1.363(8) . ?
C2 H2A 0.9300 . ?
C3 C6 1.378(7) . ?
C3 C5 1.398(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.429(8) . ?
C4 H4A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7B 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8B 0.9601 . ?
C8 H8A 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.391(9) . ?
C9 C12 1.406(9) . ?
C10 C13 1.370(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.369(7) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14B 0.9599 . ?
C14 H14A 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15B 0.9598 . ?
C15 H15A 0.9600 . ?
C15 H15C 0.9601 . ?
C16 C17 1.357(10) . ?
C16 C19 1.365(11) . ?
C16 H16A 0.9300 . ?
C17 C18 1.378(8) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.378(8) . ?
C19 H19A 0.9300 . ?
C20 C41 1.531(9) . ?
C21 C24 1.391(8) . ?
C21 C41 1.538(8) . ?
C22 C24 1.368(9) . ?
C22 C23 1.375(9) . ?
C22 H22A 0.9300 . ?
C23 C25 1.365(8) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C29 1.356(11) . ?
C26 C27 1.378(9) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C30 1.398(8) . ?
C28 C43 1.552(8) . ?
C29 C30 1.413(11) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C33 1.372(8) . ?
C31 C35 1.374(8) . ?
C31 H31A 0.9300 . ?
C32 C35 1.366(8) . ?
C32 C34 1.388(7) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C43 1.538(8) . ?
C35 H35A 0.9300 . ?
C36 C40 1.376(9) . ?
C36 C37 1.389(8) . ?
C36 H36A 0.9300 . ?
C37 C41 1.556(7) . ?
C38 C39 1.388(7) . ?
C38 C43 1.554(7) . ?
C39 C40 1.375(8) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.562(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.543(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
P1 F2 1.548(5) . ?
P1 F5 1.554(5) . ?
P1 F3 1.563(6) . ?
P1 F1 1.627(7) . ?
P1 F4 1.640(5) . ?
P1 F6 1.646(7) . ?
P2 F11 1.571(6) . ?
P2 F12 1.572(6) . ?
P2 F10 1.573(7) . ?
P2 F7 1.590(7) . ?
P2 F8 1.612(7) . ?
P2 F9 1.614(5) . ?
C45 N11 1.172(11) . ?
C45 C46 1.384(14) . ?
C46 H46A 0.9599 . ?
C46 H46B 0.9599 . ?
C46 H46C 0.9602 . ?
C47 N12 1.087(12) . ?
C47 C48 1.499(16) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9603 . ?
C49 N13 1.165(10) . ?
C49 C50 1.531(10) . ?
C50 H50A 0.9601 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9599 . ?

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
C1 Ru1 C1 180.0 . 2 ?
C1 Ru1 N2 90.40(18) . . ?
C1 Ru1 N2 89.60(18) 2 . ?
C1 Ru1 N2 89.60(18) . 2 ?
C1 Ru1 N2 90.40(18) 2 2 ?
N2 Ru1 N2 180.0 . 2 ?
C1 Ru1 N4 90.04(17) . . ?
C1 Ru1 N4 89.96(17) 2 . ?
N2 Ru1 N4 93.70(16) . . ?
N2 Ru1 N4 86.30(16) 2 . ?
C1 Ru1 N4 89.96(17) . 2 ?
C1 Ru1 N4 90.04(17) 2 2 ?
N2 Ru1 N4 86.30(16) . 2 ?
N2 Ru1 N4 93.70(16) 2 2 ?
N4 Ru1 N4 180.0 . 2 ?
N1 Mn1 N6 96.57(17) . . ?
N1 Mn1 N8 97.95(17) . . ?
N6 Mn1 N8 165.21(16) . . ?
N1 Mn1 N7 100.61(16) . . ?
N6 Mn1 N7 79.86(17) . . ?
N8 Mn1 N7 100.15(17) . . ?
N1 Mn1 N9 94.77(16) . . ?
N6 Mn1 N9 96.91(16) . . ?
N8 Mn1 N9 79.10(16) . . ?
N7 Mn1 N9 164.53(16) . . ?
N1 Mn1 N10 177.09(16) . . ?
N6 Mn1 N10 82.71(16) . . ?
N8 Mn1 N10 82.64(16) . . ?
N7 Mn1 N10 82.05(15) . . ?
N9 Mn1 N10 82.53(15) . . ?
C1 N1 Mn1 164.5(4) . . ?
C6 N2 C2 114.3(5) . . ?
C6 N2 Ru1 121.3(3) . . ?
C2 N2 Ru1 124.4(3) . . ?
C5 N3 C8 119.9(5) . . ?
C5 N3 C7 121.1(6) . . ?
C8 N3 C7 118.6(6) . . ?
C13 N4 C11 114.2(4) . . ?
C13 N4 Ru1 122.0(4) . . ?
C11 N4 Ru1 123.7(3) . . ?
C9 N5 C15 120.4(6) . . ?
C9 N5 C14 120.2(6) . . ?
C15 N5 C14 118.8(6) . . ?
C18 N6 C20 117.8(5) . . ?
C18 N6 Mn1 119.7(4) . . ?
C20 N6 Mn1 122.1(4) . . ?
C25 N7 C21 118.6(5) . . ?
C25 N7 Mn1 119.6(3) . . ?
C21 N7 Mn1 121.6(3) . . ?
C27 N8 C28 119.6(5) . . ?
C27 N8 Mn1 118.4(4) . . ?
C28 N8 Mn1 122.0(4) . . ?
C33 N9 C34 118.6(5) . . ?
C33 N9 Mn1 118.9(3) . . ?
C34 N9 Mn1 121.0(3) . . ?
C38 N10 C37 119.2(4) . . ?
C38 N10 Mn1 120.5(3) . . ?
C37 N10 Mn1 119.7(3) . . ?
N1 C1 Ru1 178.1(5) . . ?
N2 C2 C4 125.5(5) . . ?
N2 C2 H2A 117.3 . . ?
C4 C2 H2A 117.3 . . ?
C6 C3 C5 120.5(5) . . ?
C6 C3 H3A 119.8 . . ?
C5 C3 H3A 119.8 . . ?
C2 C4 C5 119.5(5) . . ?
C2 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
N3 C5 C3 123.0(5) . . ?
N3 C5 C4 121.5(6) . . ?
C3 C5 C4 115.5(5) . . ?
N2 C6 C3 124.8(5) . . ?
N2 C6 H6A 117.6 . . ?
C3 C6 H6A 117.6 . . ?
N3 C7 H7B 113.3 . . ?
N3 C7 H7A 105.5 . . ?
H7B C7 H7A 112.7 . . ?
N3 C7 H7C 105.9 . . ?
H7B C7 H7C 112.7 . . ?
H7A C7 H7C 106.3 . . ?
N3 C8 H8B 113.3 . . ?
N3 C8 H8A 105.6 . . ?
H8B C8 H8A 112.7 . . ?
N3 C8 H8C 105.7 . . ?
H8B C8 H8C 112.7 . . ?
H8A C8 H8C 106.3 . . ?
N5 C9 C10 122.9(6) . . ?
N5 C9 C12 122.3(6) . . ?
C10 C9 C12 114.7(5) . . ?
C13 C10 C9 120.7(5) . . ?
C13 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
N4 C11 C12 124.6(5) . . ?
N4 C11 H11A 117.7 . . ?
C12 C11 H11A 117.7 . . ?
C11 C12 C9 120.6(6) . . ?
C11 C12 H12A 119.7 . . ?
C9 C12 H12A 119.7 . . ?
N4 C13 C10 125.2(5) . . ?
N4 C13 H13A 117.4 . . ?
C10 C13 H13A 117.4 . . ?
N5 C14 H14B 112.8 . . ?
N5 C14 H14A 105.7 . . ?
H14B C14 H14A 112.7 . . ?
N5 C14 H14C 106.2 . . ?
H14B C14 H14C 112.7 . . ?
H14A C14 H14C 106.3 . . ?
N5 C15 H15B 112.8 . . ?
N5 C15 H15A 106.2 . . ?
H15B C15 H15A 112.7 . . ?
N5 C15 H15C 105.7 . . ?
H15B C15 H15C 112.7 . . ?
H15A C15 H15C 106.3 . . ?
C17 C16 C19 119.4(6) . . ?
C17 C16 H16A 120.3 . . ?
C19 C16 H16A 120.3 . . ?
C16 C17 C18 117.4(7) . . ?
C16 C17 H17A 121.3 . . ?
C18 C17 H17A 121.3 . . ?
N6 C18 C17 124.5(6) . . ?
N6 C18 H18A 117.7 . . ?
C17 C18 H18A 117.7 . . ?
C16 C19 C20 121.0(6) . . ?
C16 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
N6 C20 C19 119.9(6) . . ?
N6 C20 C41 117.3(5) . . ?
C19 C20 C41 122.7(5) . . ?
N7 C21 C24 118.7(5) . . ?
N7 C21 C41 117.3(4) . . ?
C24 C21 C41 124.0(5) . . ?
C24 C22 C23 118.7(6) . . ?
C24 C22 H22A 120.6 . . ?
C23 C22 H22A 120.6 . . ?
C25 C23 C22 118.4(6) . . ?
C25 C23 H23A 120.8 . . ?
C22 C23 H23A 120.8 . . ?
C22 C24 C21 121.4(5) . . ?
C22 C24 H24A 119.3 . . ?
C21 C24 H24A 119.3 . . ?
N7 C25 C23 124.1(5) . . ?
N7 C25 H25A 118.0 . . ?
C23 C25 H25A 118.0 . . ?
C29 C26 C27 117.3(7) . . ?
C29 C26 H26A 121.4 . . ?
C27 C26 H26A 121.4 . . ?
N8 C27 C26 123.4(6) . . ?
N8 C27 H27A 118.3 . . ?
C26 C27 H27A 118.3 . . ?
N8 C28 C30 120.4(6) . . ?
N8 C28 C43 118.3(4) . . ?
C30 C28 C43 121.3(5) . . ?
C26 C29 C30 121.3(6) . . ?
C26 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C28 C30 C29 117.8(6) . . ?
C28 C30 H30A 121.1 . . ?
C29 C30 H30A 121.1 . . ?
C33 C31 C35 117.7(5) . . ?
C33 C31 H31A 121.1 . . ?
C35 C31 H31A 121.1 . . ?
C35 C32 C34 121.4(5) . . ?
C35 C32 H32A 119.3 . . ?
C34 C32 H32A 119.3 . . ?
N9 C33 C31 123.6(5) . . ?
N9 C33 H33A 118.2 . . ?
C31 C33 H33A 118.2 . . ?
N9 C34 C32 119.3(5) . . ?
N9 C34 C43 117.9(5) . . ?
C32 C34 C43 122.8(5) . . ?
C32 C35 C31 119.4(5) . . ?
C32 C35 H35A 120.3 . . ?
C31 C35 H35A 120.3 . . ?
C40 C36 C37 120.6(5) . . ?
C40 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
N10 C37 C36 120.3(5) . . ?
N10 C37 C41 118.1(4) . . ?
C36 C37 C41 121.6(5) . . ?
N10 C38 C39 121.7(5) . . ?
N10 C38 C43 118.0(4) . . ?
C39 C38 C43 120.2(5) . . ?
C40 C39 C38 119.4(5) . . ?
C40 C39 H39A 120.3 . . ?
C38 C39 H39A 120.3 . . ?
C39 C40 C36 118.9(5) . . ?
C39 C40 H40A 120.6 . . ?
C36 C40 H40A 120.6 . . ?
C20 C41 C21 111.3(4) . . ?
C20 C41 C37 112.3(4) . . ?
C21 C41 C37 108.1(5) . . ?
C20 C41 C42 109.3(5) . . ?
C21 C41 C42 107.5(5) . . ?
C37 C41 C42 108.1(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C43 C44 108.6(5) . . ?
C34 C43 C28 112.0(4) . . ?
C44 C43 C28 108.9(5) . . ?
C34 C43 C38 109.7(4) . . ?
C44 C43 C38 109.2(5) . . ?
C28 C43 C38 108.5(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F2 P1 F5 92.9(3) . . ?
F2 P1 F3 94.2(4) . . ?
F5 P1 F3 92.3(4) . . ?
F2 P1 F1 91.0(4) . . ?
F5 P1 F1 90.2(3) . . ?
F3 P1 F1 174.1(4) . . ?
F2 P1 F4 177.1(4) . . ?
F5 P1 F4 88.4(3) . . ?
F3 P1 F4 88.3(3) . . ?
F1 P1 F4 86.5(4) . . ?
F2 P1 F6 94.1(4) . . ?
F5 P1 F6 172.0(4) . . ?
F3 P1 F6 91.1(5) . . ?
F1 P1 F6 85.7(5) . . ?
F4 P1 F6 84.4(3) . . ?
F11 P2 F12 91.1(4) . . ?
F11 P2 F10 92.2(4) . . ?
F12 P2 F10 94.5(5) . . ?
F11 P2 F7 91.9(4) . . ?
F12 P2 F7 88.3(4) . . ?
F10 P2 F7 175.0(4) . . ?
F11 P2 F8 89.4(4) . . ?
F12 P2 F8 176.6(5) . . ?
F10 P2 F8 88.9(5) . . ?
F7 P2 F8 88.3(4) . . ?
F11 P2 F9 178.5(5) . . ?
F12 P2 F9 90.2(3) . . ?
F10 P2 F9 88.4(3) . . ?
F7 P2 F9 87.5(3) . . ?
F8 P2 F9 89.3(3) . . ?
N11 C45 C46 177.6(10) . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 110.2 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N12 C47 C48 173.7(13) . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.2 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N13 C49 C50 152(3) . . ?
C49 C50 H50A 110.3 . . ?
C49 C50 H50B 110.2 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 107.9 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         1.256
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_1-O
_database_code_depnum_ccdc_archive 'CCDC 1838012'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H111 F30 Mn2 N27 O0 P5 Ru'
_chemical_formula_weight         2650.97

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'
F F 0.0171 0.0103 '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'
Mn Mn 0.3368 0.7283 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.359(2)
_cell_length_b                   15.942(2)
_cell_length_c                   16.259(2)
_cell_angle_alpha                65.653(3)
_cell_angle_beta                 88.991(5)
_cell_angle_gamma                86.804(5)
_cell_volume                     2913.8(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7441
_cell_measurement_theta_min      2.1853
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1351
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.163
_exptl_absorpt_coefficient_mu    0.516
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9171
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            24723
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.520
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10191
_reflns_number_gt                8830
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0564P)²+1.8481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10191
_refine_ls_number_parameters     775
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_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 0.0000 0.0000 0.0000 0.01777(9) Uani 1 2 d S . P . .
Mn1 Mn 0.02255(3) 0.36317(2) -0.18672(2) 0.01662(10) Uani 1 1 d . . . . .
N1 N 0.02651(18) 0.21461(14) -0.12184(14) 0.0213(5) Uani 1 1 d . . . . .
N2 N 0.05563(17) 0.01441(14) 0.11424(13) 0.0201(4) Uani 1 1 d . . . . .
N3 N 0.1550(2) 0.05487(18) 0.33965(16) 0.0350(6) Uani 1 1 d . . . . .
N4 N -0.16255(18) 0.02558(14) 0.02497(14) 0.0213(5) Uani 1 1 d . . . . .
N5 N -0.4927(2) 0.07153(18) 0.06616(18) 0.0375(6) Uani 1 1 d . . . . .
N6 N 0.08190(17) 0.37816(14) -0.06412(13) 0.0207(5) Uani 1 1 d . . . . .
N7 N -0.15174(17) 0.37980(14) -0.15913(14) 0.0210(5) Uani 1 1 d . . . . .
N8 N -0.04779(18) 0.38711(15) -0.32061(14) 0.0240(5) Uani 1 1 d . . . . .
N9 N 0.19733(18) 0.38306(15) -0.22194(15) 0.0252(5) Uani 1 1 d . . . . .
N10 N 0.01307(17) 0.51824(14) -0.24397(13) 0.0200(4) Uani 1 1 d . . . . .
N11 N 0.1302(3) -0.1757(2) 0.8603(2) 0.0664(10) Uani 1 1 d . . . . .
N12 N 0.2978(3) 0.7849(3) -0.4198(2) 0.0663(9) Uani 1 1 d . . . . .
N13 N -0.3076(3) 0.2586(2) -0.2354(2) 0.0684(10) Uani 1 1 d . . . . .
N14 N 0.5828(9) 0.0349(7) 0.6189(7) 0.100(3) Uani 0.5 1 d D . P A -1
C1 C 0.0162(2) 0.13757(18) -0.07719(16) 0.0197(5) Uani 1 1 d . . . . .
C2 C 0.1198(2) 0.08328(17) 0.10752(17) 0.0222(5) Uani 1 1 d . . . . .
H2A H 0.1404 0.1234 0.0500 0.027 Uiso 1 1 calc R U . . .
C3 C 0.0319(2) -0.04384(19) 0.20010(17) 0.0290(6) Uani 1 1 d . . . . .
H3A H -0.0086 -0.0940 0.2080 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0633(3) -0.0341(2) 0.27531(18) 0.0325(7) Uani 1 1 d . . . . .
H4A H 0.0435 -0.0766 0.3320 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1562(2) 0.09806(19) 0.17894(18) 0.0255(6) Uani 1 1 d . . . . .
H5A H 0.2011 0.1461 0.1692 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1256(2) 0.04028(19) 0.26762(18) 0.0269(6) Uani 1 1 d . . . . .
C7 C 0.1267(3) -0.0088(3) 0.4307(2) 0.0560(10) Uani 1 1 d . . . . .
H7A H 0.0515 -0.0217 0.4322 0.084 Uiso 1 1 calc R U . . .
H7B H 0.1394 0.0186 0.4721 0.084 Uiso 1 1 calc R U . . .
H7C H 0.1704 -0.0651 0.4477 0.084 Uiso 1 1 calc R U . . .
C8 C 0.2220(3) 0.1312(2) 0.3288(2) 0.0465(9) Uani 1 1 d . . . . .
H8A H 0.2918 0.1219 0.3061 0.070 Uiso 1 1 calc R U . . .
H8B H 0.2307 0.1341 0.3861 0.070 Uiso 1 1 calc R U . . .
H8C H 0.1877 0.1880 0.2869 0.070 Uiso 1 1 calc R U . . .
C9 C -0.2261(2) 0.09172(17) -0.03896(17) 0.0237(6) Uani 1 1 d . . . . .
H9A H -0.1944 0.1276 -0.0937 0.028 Uiso 1 1 calc R U . . .
C10 C -0.2131(2) -0.02392(18) 0.10340(18) 0.0266(6) Uani 1 1 d . . . . .
H10A H -0.1723 -0.0702 0.1486 0.032 Uiso 1 1 calc R U . . .
C11 C -0.3192(2) -0.01081(19) 0.12074(19) 0.0292(6) Uani 1 1 d . . . . .
H11A H -0.3478 -0.0466 0.1769 0.035 Uiso 1 1 calc R U . . .
C12 C -0.3336(2) 0.10901(18) -0.02816(19) 0.0268(6) Uani 1 1 d . . . . .
H12A H -0.3725 0.1553 -0.0750 0.032 Uiso 1 1 calc R U . . .
C13 C -0.3864(2) 0.05706(19) 0.05379(19) 0.0281(6) Uani 1 1 d . . . . .
C14 C -0.5441(3) 0.0222(3) 0.1524(2) 0.0479(9) Uani 1 1 d . . . . .
H14A H -0.5430 -0.0423 0.1652 0.072 Uiso 1 1 calc R U . . .
H14B H -0.6177 0.0456 0.1501 0.072 Uiso 1 1 calc R U . . .
H14C H -0.5055 0.0305 0.1990 0.072 Uiso 1 1 calc R U . . .
C15 C -0.5584(3) 0.1415(3) -0.0056(2) 0.0470(9) Uani 1 1 d . . . . .
H15A H -0.5347 0.2015 -0.0165 0.070 Uiso 1 1 calc R U . . .
H15B H -0.6331 0.1377 0.0122 0.070 Uiso 1 1 calc R U . . .
H15C H -0.5506 0.1315 -0.0597 0.070 Uiso 1 1 calc R U . . .
C16 C 0.1396(2) 0.45067(17) -0.07268(17) 0.0222(5) Uani 1 1 d . . . . .
C17 C 0.1550(2) 0.4714(2) 0.00113(19) 0.0310(6) Uani 1 1 d . . . . .
H17A H 0.1931 0.5225 -0.0054 0.037 Uiso 1 1 calc R U . . .
C18 C 0.0445(2) 0.32435(18) 0.01757(17) 0.0247(6) Uani 1 1 d . . . . .
H18A H 0.0069 0.2733 0.0232 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0586(2) 0.3403(2) 0.09360(18) 0.0310(6) Uani 1 1 d . . . . .
H19A H 0.0317 0.3011 0.1492 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1135(2) 0.4157(2) 0.0847(2) 0.0354(7) Uani 1 1 d . . . . .
H20A H 0.1230 0.4295 0.1342 0.043 Uiso 1 1 calc R U . . .
C21 C -0.2133(2) 0.45293(17) -0.21457(17) 0.0210(5) Uani 1 1 d . . . . .
C22 C -0.1926(2) 0.32346(18) -0.07965(17) 0.0244(6) Uani 1 1 d . . . . .
H22A H -0.1510 0.2711 -0.0435 0.029 Uiso 1 1 calc R U . . .
C23 C -0.2926(2) 0.33920(19) -0.04893(18) 0.0270(6) Uani 1 1 d . . . . .
H23A H -0.3180 0.2989 0.0068 0.032 Uiso 1 1 calc R U . . .
C24 C -0.3146(2) 0.47263(18) -0.18697(19) 0.0264(6) Uani 1 1 d . . . . .
H24A H -0.3563 0.5240 -0.2250 0.032 Uiso 1 1 calc R U . . .
C25 C -0.3543(2) 0.4165(2) -0.1031(2) 0.0299(6) Uani 1 1 d . . . . .
H25A H -0.4213 0.4306 -0.0838 0.036 Uiso 1 1 calc R U . . .
C26 C -0.1292(2) 0.45102(18) -0.35815(17) 0.0238(6) Uani 1 1 d . . . . .
C27 C -0.0584(3) 0.3384(2) -0.4410(2) 0.0418(8) Uani 1 1 d . . . . .
H27A H -0.0331 0.2994 -0.4676 0.050 Uiso 1 1 calc R U . . .
C28 C -0.1767(2) 0.4614(2) -0.43907(19) 0.0346(7) Uani 1 1 d . . . . .
H28A H -0.2321 0.5062 -0.4651 0.041 Uiso 1 1 calc R U . . .
C29 C -0.0147(2) 0.3319(2) -0.36102(19) 0.0307(6) Uani 1 1 d . . . . .
H29A H 0.0404 0.2872 -0.3338 0.037 Uiso 1 1 calc R U . . .
C30 C -0.1408(3) 0.4044(2) -0.4805(2) 0.0430(8) Uani 1 1 d . . . . .
H30A H -0.1721 0.4107 -0.5344 0.052 Uiso 1 1 calc R U . . .
C31 C 0.2541(2) 0.43976(19) -0.19867(17) 0.0260(6) Uani 1 1 d . . . . .
C32 C 0.2516(2) 0.3247(2) -0.2509(2) 0.0325(7) Uani 1 1 d . . . . .
H32A H 0.2119 0.2862 -0.2675 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4209(3) 0.3757(2) -0.2313(2) 0.0446(8) Uani 1 1 d . . . . .
H33A H 0.4962 0.3733 -0.2338 0.054 Uiso 1 1 calc R U . . .
C34 C 0.3626(3) 0.3193(2) -0.2571(2) 0.0410(8) Uani 1 1 d . . . . .
H34A H 0.3973 0.2788 -0.2781 0.049 Uiso 1 1 calc R U . . .
C35 C 0.3660(2) 0.4360(2) -0.2018(2) 0.0393(7) Uani 1 1 d . . . . .
H35A H 0.4045 0.4742 -0.1839 0.047 Uiso 1 1 calc R U . . .
C36 C 0.0994(2) 0.56230(18) -0.23550(17) 0.0234(6) Uani 1 1 d . . . . .
C37 C -0.0689(2) 0.56558(17) -0.30092(16) 0.0217(5) Uani 1 1 d . . . . .
C38 C -0.0650(2) 0.65969(18) -0.35260(18) 0.0294(6) Uani 1 1 d . . . . .
H38A H -0.1224 0.6922 -0.3906 0.035 Uiso 1 1 calc R U . . .
C39 C 0.1080(3) 0.65622(19) -0.28840(19) 0.0312(6) Uani 1 1 d . . . . .
H39A H 0.1690 0.6858 -0.2840 0.037 Uiso 1 1 calc R U . . .
C40 C 0.0254(3) 0.70454(19) -0.34698(19) 0.0339(7) Uani 1 1 d . . . . .
H40A H 0.0302 0.7672 -0.3827 0.041 Uiso 1 1 calc R U . . .
C41 C -0.1670(2) 0.51272(17) -0.30887(17) 0.0225(6) Uani 1 1 d . . . . .
C42 C -0.2574(2) 0.58208(19) -0.36430(19) 0.0314(6) Uani 1 1 d . . . . .
H42A H -0.3182 0.5494 -0.3692 0.047 Uiso 1 1 calc R U . . .
H42B H -0.2796 0.6214 -0.3348 0.047 Uiso 1 1 calc R U . . .
H42C H -0.2311 0.6188 -0.4235 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1891(2) 0.50672(18) -0.16596(18) 0.0260(6) Uani 1 1 d . . . . .
C44 C 0.2672(3) 0.5742(2) -0.1562(2) 0.0380(7) Uani 1 1 d . . . . .
H44A H 0.2986 0.6096 -0.2137 0.057 Uiso 1 1 calc R U . . .
H44B H 0.2280 0.6150 -0.1349 0.057 Uiso 1 1 calc R U . . .
H44C H 0.3236 0.5402 -0.1138 0.057 Uiso 1 1 calc R U . . .
C45 C 0.2024(3) -0.1595(2) 0.8134(2) 0.0396(7) Uani 1 1 d . . . . .
C46 C 0.2965(3) -0.1395(3) 0.7570(3) 0.0616(11) Uani 1 1 d . . . . .
H46A H 0.3082 -0.0748 0.7340 0.092 Uiso 1 1 calc R U . . .
H46B H 0.2856 -0.1564 0.7075 0.092 Uiso 1 1 calc R U . . .
H46C H 0.3586 -0.1741 0.7916 0.092 Uiso 1 1 calc R U . . .
C47 C 0.3831(3) 0.7530(3) -0.4118(2) 0.0496(9) Uani 1 1 d . . . . .
C48 C 0.4931(3) 0.7125(4) -0.4019(3) 0.0802(15) Uani 1 1 d . . . . .
H48A H 0.5320 0.7429 -0.4570 0.120 Uiso 1 1 calc R U . . .
H48B H 0.4910 0.6481 -0.3887 0.120 Uiso 1 1 calc R U . . .
H48C H 0.5289 0.7196 -0.3534 0.120 Uiso 1 1 calc R U . . .
C49 C -0.3294(3) 0.2478(2) -0.2969(2) 0.0497(9) Uani 1 1 d . . . . .
C50 C -0.3588(5) 0.2346(3) -0.3760(3) 0.0798(14) Uani 1 1 d . . . . .
H50A H -0.4321 0.2160 -0.3703 0.120 Uiso 1 1 d R U . . .
H50B H -0.3112 0.1875 -0.3816 0.120 Uiso 1 1 d R U . . .
H50C H -0.3529 0.2912 -0.4287 0.120 Uiso 1 1 d R U . . .
C51 C 0.5399(8) 0.0198(7) 0.5651(8) 0.079(3) Uani 0.5 1 d D . P A -1
C52 C 0.487(4) 0.011(3) 0.486(3) 0.121(8) Uani 0.5 1 d D . P A -1
H52A H 0.4167 -0.0134 0.5046 0.182 Uiso 0.5 1 d R U P A -1
H52B H 0.5306 -0.0306 0.4686 0.182 Uiso 0.5 1 d R U P A -1
H52C H 0.4787 0.0699 0.4359 0.182 Uiso 0.5 1 d R U P A -1
P1 P 0.42170(7) 0.30580(6) 1.14173(7) 0.0446(2) Uani 1 1 d . . . . .
P2 P 0.23396(8) 0.15578(6) 0.59416(5) 0.0410(2) Uani 1 1 d . . . . .
P3 P 0.5000 0.5000 -0.5000 0.0411(3) Uani 1 2 d S . P . .
F1 F 0.50052(18) 0.35737(19) 1.17988(18) 0.0781(8) Uani 1 1 d . . . . .
F2 F 0.52014(19) 0.28290(18) 1.08864(18) 0.0771(7) Uani 1 1 d . . . . .
F3 F 0.44990(19) 0.21173(17) 1.22852(19) 0.0835(8) Uani 1 1 d . . . . .
F4 F 0.34201(19) 0.25378(18) 1.10575(19) 0.0774(8) Uani 1 1 d . . . . .
F5 F 0.32386(15) 0.32730(13) 1.19669(14) 0.0500(5) Uani 1 1 d . . . . .
F6 F 0.39516(18) 0.40066(15) 1.05696(15) 0.0639(6) Uani 1 1 d . . . . .
F7 F 0.2387(3) 0.05437(16) 0.6068(2) 0.1316(15) Uani 1 1 d . . . . .
F8 F 0.2206(3) 0.26071(16) 0.57865(17) 0.0881(9) Uani 1 1 d . . . . .
F9 F 0.3458(2) 0.1429(2) 0.64234(18) 0.0954(10) Uani 1 1 d . . . . .
F10 F 0.1757(2) 0.1324(2) 0.68845(14) 0.0931(9) Uani 1 1 d . . . . .
F11 F 0.2888(2) 0.18759(19) 0.49767(15) 0.0735(7) Uani 1 1 d . . . . .
F12 F 0.1180(2) 0.16822(18) 0.54555(14) 0.0736(7) Uani 1 1 d . . . . .
F13 F 0.43123(17) 0.41100(13) -0.47686(13) 0.0530(5) Uani 1 1 d . . . . .
F14 F 0.40785(17) 0.54201(14) -0.45498(13) 0.0548(5) Uani 1 1 d . . . . .
F15 F 0.56076(17) 0.45018(14) -0.40437(12) 0.0530(5) Uani 1 1 d . . . . .


_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 C1 2.048(3) . ?
Ru1 C1 2.048(3) 2 ?
Ru1 N4 2.094(2) . ?
Ru1 N4 2.094(2) 2 ?
Ru1 N2 2.095(2) . ?
Ru1 N2 2.095(2) 2 ?
Mn1 N1 2.157(2) . ?
Mn1 N7 2.216(2) . ?
Mn1 N9 2.231(2) . ?
Mn1 N8 2.233(2) . ?
Mn1 N6 2.243(2) . ?
Mn1 N10 2.251(2) . ?
N1 C1 1.154(3) . ?
N2 C3 1.358(3) . ?
N2 C2 1.357(3) . ?
N3 C6 1.344(3) . ?
N3 C7 1.458(4) . ?
N3 C8 1.459(4) . ?
N4 C10 1.355(3) . ?
N4 C9 1.357(3) . ?
N5 C13 1.347(4) . ?
N5 C14 1.450(4) . ?
N5 C15 1.457(4) . ?
N6 C18 1.340(3) . ?
N6 C16 1.349(3) . ?
N7 C22 1.342(3) . ?
N7 C21 1.345(3) . ?
N8 C29 1.341(3) . ?
N8 C26 1.348(3) . ?
N9 C31 1.347(3) . ?
N9 C32 1.348(3) . ?
N10 C36 1.348(3) . ?
N10 C37 1.351(3) . ?
N11 C45 1.133(5) . ?
N12 C47 1.129(5) . ?
N13 C49 1.123(4) . ?
N14 C51 1.143(8) . ?
C2 C5 1.365(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.360(4) . ?
C3 H3A 0.9300 . ?
C4 C6 1.411(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.413(4) . ?
C5 H5A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C12 1.365(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.359(4) . ?
C10 H10A 0.9300 . ?
C11 C13 1.416(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.417(4) . ?
C12 H12A 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.389(4) . ?
C16 C43 1.544(4) . ?
C17 C20 1.389(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.377(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.366(4) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C24 1.386(4) . ?
C21 C41 1.553(4) . ?
C22 C23 1.374(4) . ?
C22 H22A 0.9300 . ?
C23 C25 1.378(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.386(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C28 1.393(4) . ?
C26 C41 1.553(4) . ?
C27 C29 1.379(4) . ?
C27 C30 1.380(5) . ?
C27 H27A 0.9300 . ?
C28 C30 1.387(4) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C35 1.381(4) . ?
C31 C43 1.557(4) . ?
C32 C34 1.374(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.377(5) . ?
C33 C35 1.383(5) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 C39 1.395(4) . ?
C36 C43 1.550(4) . ?
C37 C38 1.388(4) . ?
C37 C41 1.551(4) . ?
C38 C40 1.383(4) . ?
C38 H38A 0.9300 . ?
C39 C40 1.372(4) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.537(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.542(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.434(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.455(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.442(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9602 . ?
C50 H50C 0.9600 . ?
C51 C52 1.514(9) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9599 . ?
C52 H52C 0.9599 . ?
P1 F4 1.585(2) . ?
P1 F2 1.591(2) . ?
P1 F6 1.592(2) . ?
P1 F1 1.594(2) . ?
P1 F5 1.596(2) . ?
P1 F3 1.605(3) . ?
P2 F7 1.541(3) . ?
P2 F9 1.562(3) . ?
P2 F8 1.585(2) . ?
P2 F11 1.588(2) . ?
P2 F10 1.590(2) . ?
P2 F12 1.611(2) . ?
P3 F13 1.6000(18) 2_664 ?
P3 F13 1.6000(18) . ?
P3 F15 1.6025(17) 2_664 ?
P3 F15 1.6026(17) . ?
P3 F14 1.604(2) . ?
P3 F14 1.604(2) 2_664 ?

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
C1 Ru1 C1 180.0 . 2 ?
C1 Ru1 N4 90.75(9) . . ?
C1 Ru1 N4 89.24(9) 2 . ?
C1 Ru1 N4 89.24(9) . 2 ?
C1 Ru1 N4 90.76(9) 2 2 ?
N4 Ru1 N4 180.0 . 2 ?
C1 Ru1 N2 90.68(8) . . ?
C1 Ru1 N2 89.32(8) 2 . ?
N4 Ru1 N2 93.31(8) . . ?
N4 Ru1 N2 86.69(8) 2 . ?
C1 Ru1 N2 89.31(9) . 2 ?
C1 Ru1 N2 90.68(8) 2 2 ?
N4 Ru1 N2 86.69(8) . 2 ?
N4 Ru1 N2 93.31(8) 2 2 ?
N2 Ru1 N2 180.0 . 2 ?
N1 Mn1 N7 94.05(8) . . ?
N1 Mn1 N9 99.53(8) . . ?
N7 Mn1 N9 165.98(8) . . ?
N1 Mn1 N8 100.21(8) . . ?
N7 Mn1 N8 80.14(8) . . ?
N9 Mn1 N8 100.74(8) . . ?
N1 Mn1 N6 94.15(8) . . ?
N7 Mn1 N6 95.17(8) . . ?
N9 Mn1 N6 80.42(8) . . ?
N8 Mn1 N6 165.15(8) . . ?
N1 Mn1 N10 175.38(8) . . ?
N7 Mn1 N10 83.31(8) . . ?
N9 Mn1 N10 82.91(8) . . ?
N8 Mn1 N10 83.11(8) . . ?
N6 Mn1 N10 82.35(7) . . ?
C1 N1 Mn1 168.3(2) . . ?
C3 N2 C2 114.7(2) . . ?
C3 N2 Ru1 123.43(17) . . ?
C2 N2 Ru1 121.88(16) . . ?
C6 N3 C7 120.7(3) . . ?
C6 N3 C8 120.6(2) . . ?
C7 N3 C8 118.6(2) . . ?
C10 N4 C9 115.2(2) . . ?
C10 N4 Ru1 123.33(18) . . ?
C9 N4 Ru1 121.45(17) . . ?
C13 N5 C14 121.4(3) . . ?
C13 N5 C15 120.7(3) . . ?
C14 N5 C15 117.8(3) . . ?
C18 N6 C16 118.8(2) . . ?
C18 N6 Mn1 119.69(17) . . ?
C16 N6 Mn1 120.54(16) . . ?
C22 N7 C21 119.1(2) . . ?
C22 N7 Mn1 119.20(17) . . ?
C21 N7 Mn1 121.05(17) . . ?
C29 N8 C26 119.2(2) . . ?
C29 N8 Mn1 119.42(18) . . ?
C26 N8 Mn1 121.19(16) . . ?
C31 N9 C32 118.7(2) . . ?
C31 N9 Mn1 121.05(18) . . ?
C32 N9 Mn1 118.97(19) . . ?
C36 N10 C37 120.2(2) . . ?
C36 N10 Mn1 119.16(17) . . ?
C37 N10 Mn1 119.29(16) . . ?
N1 C1 Ru1 178.7(2) . . ?
N2 C2 C5 124.8(2) . . ?
N2 C2 H2A 117.6 . . ?
C5 C2 H2A 117.6 . . ?
N2 C3 C4 124.7(3) . . ?
N2 C3 H3A 117.6 . . ?
C4 C3 H3A 117.6 . . ?
C3 C4 C6 120.3(3) . . ?
C3 C4 H4A 119.9 . . ?
C6 C4 H4A 119.9 . . ?
C2 C5 C6 119.9(2) . . ?
C2 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
N3 C6 C5 122.1(3) . . ?
N3 C6 C4 122.5(3) . . ?
C5 C6 C4 115.4(2) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C12 124.2(2) . . ?
N4 C9 H9A 117.9 . . ?
C12 C9 H9A 117.9 . . ?
N4 C10 C11 124.8(3) . . ?
N4 C10 H10A 117.6 . . ?
C11 C10 H10A 117.6 . . ?
C10 C11 C13 120.4(3) . . ?
C10 C11 H11A 119.8 . . ?
C13 C11 H11A 119.8 . . ?
C9 C12 C13 120.6(3) . . ?
C9 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
N5 C13 C12 122.0(3) . . ?
N5 C13 C11 123.1(3) . . ?
C12 C13 C11 114.9(2) . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 C17 120.3(3) . . ?
N6 C16 C43 117.5(2) . . ?
C17 C16 C43 122.2(2) . . ?
C16 C17 C20 119.8(3) . . ?
C16 C17 H17A 120.1 . . ?
C20 C17 H17A 120.1 . . ?
N6 C18 C19 123.7(3) . . ?
N6 C18 H18A 118.1 . . ?
C19 C18 H18A 118.1 . . ?
C20 C19 C18 117.8(3) . . ?
C20 C19 H19A 121.1 . . ?
C18 C19 H19A 121.1 . . ?
C19 C20 C17 119.6(2) . . ?
C19 C20 H20A 120.2 . . ?
C17 C20 H20A 120.2 . . ?
N7 C21 C24 120.0(2) . . ?
N7 C21 C41 117.8(2) . . ?
C24 C21 C41 122.2(2) . . ?
N7 C22 C23 123.4(3) . . ?
N7 C22 H22A 118.3 . . ?
C23 C22 H22A 118.3 . . ?
C22 C23 C25 118.1(3) . . ?
C22 C23 H23A 121.0 . . ?
C25 C23 H23A 121.0 . . ?
C21 C24 C25 120.5(3) . . ?
C21 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C23 C25 C24 118.8(3) . . ?
C23 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
N8 C26 C28 120.6(2) . . ?
N8 C26 C41 117.9(2) . . ?
C28 C26 C41 121.5(2) . . ?
C29 C27 C30 118.0(3) . . ?
C29 C27 H27A 121.0 . . ?
C30 C27 H27A 121.0 . . ?
C30 C28 C26 119.5(3) . . ?
C30 C28 H28A 120.2 . . ?
C26 C28 H28A 120.2 . . ?
N8 C29 C27 123.2(3) . . ?
N8 C29 H29A 118.4 . . ?
C27 C29 H29A 118.4 . . ?
C27 C30 C28 119.6(3) . . ?
C27 C30 H30A 120.2 . . ?
C28 C30 H30A 120.2 . . ?
N9 C31 C35 120.5(3) . . ?
N9 C31 C43 117.5(2) . . ?
C35 C31 C43 121.9(2) . . ?
N9 C32 C34 123.3(3) . . ?
N9 C32 H32A 118.4 . . ?
C34 C32 H32A 118.4 . . ?
C34 C33 C35 119.1(3) . . ?
C34 C33 H33A 120.4 . . ?
C35 C33 H33A 120.4 . . ?
C32 C34 C33 118.0(3) . . ?
C32 C34 H34A 121.0 . . ?
C33 C34 H34A 121.0 . . ?
C31 C35 C33 120.2(3) . . ?
C31 C35 H35A 119.9 . . ?
C33 C35 H35A 119.9 . . ?
N10 C36 C39 120.7(2) . . ?
N10 C36 C43 118.8(2) . . ?
C39 C36 C43 120.5(2) . . ?
N10 C37 C38 120.8(2) . . ?
N10 C37 C41 118.9(2) . . ?
C38 C37 C41 120.4(2) . . ?
C40 C38 C37 119.3(3) . . ?
C40 C38 H38A 120.4 . . ?
C37 C38 H38A 120.4 . . ?
C40 C39 C36 119.3(3) . . ?
C40 C39 H39A 120.4 . . ?
C36 C39 H39A 120.4 . . ?
C39 C40 C38 119.7(3) . . ?
C39 C40 H40A 120.2 . . ?
C38 C40 H40A 120.2 . . ?
C42 C41 C37 109.5(2) . . ?
C42 C41 C26 109.3(2) . . ?
C37 C41 C26 108.3(2) . . ?
C42 C41 C21 108.1(2) . . ?
C37 C41 C21 111.35(19) . . ?
C26 C41 C21 110.3(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C16 108.6(2) . . ?
C44 C43 C36 109.1(2) . . ?
C16 C43 C36 110.8(2) . . ?
C44 C43 C31 109.0(2) . . ?
C16 C43 C31 109.2(2) . . ?
C36 C43 C31 110.2(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 C46 177.8(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N12 C47 C48 179.6(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N13 C49 C50 179.3(5) . . ?
C49 C50 H50A 109.2 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.7 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N14 C51 C52 173(3) . . ?
C51 C52 H52A 108.5 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 110.4 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
F4 P1 F2 90.94(13) . . ?
F4 P1 F6 91.34(15) . . ?
F2 P1 F6 90.17(14) . . ?
F4 P1 F1 178.79(14) . . ?
F2 P1 F1 90.04(14) . . ?
F6 P1 F1 89.36(14) . . ?
F4 P1 F5 89.33(11) . . ?
F2 P1 F5 178.93(16) . . ?
F6 P1 F5 90.86(12) . . ?
F1 P1 F5 89.68(12) . . ?
F4 P1 F3 90.17(16) . . ?
F2 P1 F3 90.21(14) . . ?
F6 P1 F3 178.44(16) . . ?
F1 P1 F3 89.12(16) . . ?
F5 P1 F3 88.75(12) . . ?
F7 P2 F9 91.99(19) . . ?
F7 P2 F8 175.98(19) . . ?
F9 P2 F8 91.99(18) . . ?
F7 P2 F11 91.72(19) . . ?
F9 P2 F11 92.25(14) . . ?
F8 P2 F11 88.69(14) . . ?
F7 P2 F10 92.7(2) . . ?
F9 P2 F10 89.10(15) . . ?
F8 P2 F10 86.79(16) . . ?
F11 P2 F10 175.33(16) . . ?
F7 P2 F12 87.70(17) . . ?
F9 P2 F12 179.34(17) . . ?
F8 P2 F12 88.31(16) . . ?
F11 P2 F12 88.35(13) . . ?
F10 P2 F12 90.33(14) . . ?
F13 P3 F13 180.00(9) 2_664 . ?
F13 P3 F15 89.98(10) 2_664 2_664 ?
F13 P3 F15 90.02(10) . 2_664 ?
F13 P3 F15 90.02(10) 2_664 . ?
F13 P3 F15 89.98(10) . . ?
F15 P3 F15 180.0 2_664 . ?
F13 P3 F14 90.20(11) 2_664 . ?
F13 P3 F14 89.80(11) . . ?
F15 P3 F14 89.95(11) 2_664 . ?
F15 P3 F14 90.05(11) . . ?
F13 P3 F14 89.80(11) 2_664 2_664 ?
F13 P3 F14 90.20(11) . 2_664 ?
F15 P3 F14 90.05(11) 2_664 2_664 ?
F15 P3 F14 89.94(11) . 2_664 ?
F14 P3 F14 180.0 . 2_664 ?

_refine_diff_density_max         0.921
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.065

