# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_mk308
_database_code_depnum_ccdc_archive 'CCDC 1469724'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-05-09 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         'C26 H28 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C26 H28 F12 N6 P2 Ru'
_chemical_formula_weight         815.55

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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   20.6432(17)
_cell_length_b                   12.1018(9)
_cell_length_c                   12.8802(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.019(3)
_cell_angle_gamma                90
_cell_volume                     3023.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3392
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      28.30

_exptl_crystal_description       cube
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.729
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-source'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            14132
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.983
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3762
_reflns_number_gt                3392
_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.

 The PF6 groups are rotationally disordered to a minor extent.
;

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker=AXS'
_computing_structure_solution    'SHELXTL-2014 (sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_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)+(0.0317P)²+2.9318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3762
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.398
_refine_ls_restrained_S_all      1.398
_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 0.0000 0.74362(2) 0.2500 0.01255(7) Uani 1 2 d S T P . .
P1 P -0.19702(3) 0.19247(5) 0.25680(5) 0.01967(13) Uani 1 1 d . . . . .
F1 F -0.25404(11) 0.2634(2) 0.16832(15) 0.0690(7) Uani 1 1 d . . . . .
F2 F -0.21644(8) 0.24736(14) 0.35516(13) 0.0350(4) Uani 1 1 d . . . . .
F3 F -0.17731(8) 0.13654(12) 0.15792(11) 0.0286(3) Uani 1 1 d . . . . .
F4 F -0.14288(11) 0.28851(17) 0.26378(16) 0.0539(5) Uani 1 1 d . . . . .
F5 F -0.13744(12) 0.12427(18) 0.34432(14) 0.0660(7) Uani 1 1 d . . . . .
F6 F -0.25103(15) 0.0981(2) 0.2466(2) 0.0957(11) Uani 1 1 d . . . . .
N1 N 0.07005(9) 0.63010(14) 0.34549(14) 0.0154(3) Uani 1 1 d . . . . .
N2 N -0.02573(9) 0.74022(14) 0.38569(14) 0.0143(3) Uani 1 1 d . . . . .
N3 N 0.07398(9) 0.87571(15) 0.28631(15) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.06815(11) 0.61741(17) 0.45076(17) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.11596(12) 0.55141(19) 0.52771(19) 0.0219(5) Uani 1 1 d . . . . .
H4 H 0.1145 0.5446 0.6003 0.026 Uiso 1 1 calc R U . . .
C3 C 0.16591(13) 0.4954(2) 0.4989(2) 0.0267(5) Uani 1 1 d . . . . .
H3 H 0.1987 0.4499 0.5511 0.032 Uiso 1 1 calc R U . . .
C4 C 0.16707(12) 0.50706(19) 0.3925(2) 0.0255(5) Uani 1 1 d . . . . .
H2 H 0.2004 0.4690 0.3703 0.031 Uiso 1 1 calc R U . . .
C5 C 0.11883(11) 0.57499(18) 0.31901(19) 0.0202(4) Uani 1 1 d . . . . .
H1 H 0.1203 0.5831 0.2465 0.024 Uiso 1 1 calc R U . . .
C6 C 0.01274(11) 0.67900(17) 0.47320(17) 0.0166(4) Uani 1 1 d . . . . .
C7 C -0.08092(11) 0.79903(18) 0.38804(17) 0.0172(4) Uani 1 1 d . . . . .
C8 C -0.09803(11) 0.8014(2) 0.48327(19) 0.0224(5) Uani 1 1 d . . . . .
H7 H -0.1360 0.8441 0.4861 0.027 Uiso 1 1 calc R U . . .
C9 C -0.05863(12) 0.7400(2) 0.57452(19) 0.0247(5) Uani 1 1 d . . . . .
H6 H -0.0696 0.7409 0.6403 0.030 Uiso 1 1 calc R U . . .
C10 C -0.00338(12) 0.6777(2) 0.56965(18) 0.0214(4) Uani 1 1 d . . . . .
H5 H 0.0231 0.6348 0.6313 0.026 Uiso 1 1 calc R U . . .
C11 C 0.12120(11) 0.85027(19) 0.22213(18) 0.0186(4) Uani 1 1 d . . . . .
H11 H 0.1578 0.7987 0.2651 0.022 Uiso 1 1 calc R U . . .
H12 H 0.1435 0.9192 0.2102 0.022 Uiso 1 1 calc R U . . .
C12 C 0.03332(11) 0.97759(18) 0.23812(18) 0.0187(4) Uani 1 1 d . . . . .
H13 H 0.0233 0.9793 0.1573 0.022 Uiso 1 1 calc R U . . .
H14 H 0.0605 1.0442 0.2707 0.022 Uiso 1 1 calc R U . . .
C13 C 0.11674(11) 0.89374(19) 0.40424(18) 0.0209(4) Uani 1 1 d . . . . .
H8 H 0.1502 0.9527 0.4093 0.031 Uiso 1 1 calc R U . . .
H9 H 0.1412 0.8254 0.4351 0.031 Uiso 1 1 calc R U . . .
H10 H 0.0869 0.9150 0.4459 0.031 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 N2 1.9935(17) 2 ?
Ru1 N2 1.9935(17) . ?
Ru1 N1 2.0673(18) . ?
Ru1 N1 2.0673(18) 2 ?
Ru1 N3 2.1488(18) . ?
Ru1 N3 2.1489(18) 2 ?
P1 F6 1.5697(19) . ?
P1 F1 1.5820(19) . ?
P1 F5 1.5860(18) . ?
P1 F4 1.5936(18) . ?
P1 F2 1.5983(15) . ?
P1 F3 1.6126(14) . ?
N1 C5 1.345(3) . ?
N1 C1 1.378(3) . ?
N2 C7 1.352(3) . ?
N2 C6 1.355(3) . ?
N3 C13 1.489(3) . ?
N3 C12 1.501(3) . ?
N3 C11 1.510(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.474(3) . ?
C2 C3 1.386(3) . ?
C2 H4 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H2 0.9500 . ?
C5 H1 0.9500 . ?
C6 C10 1.392(3) . ?
C7 C8 1.388(3) . ?
C7 C11 1.511(3) 2 ?
C8 C9 1.393(3) . ?
C8 H7 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H6 0.9500 . ?
C10 H5 0.9500 . ?
C11 C7 1.511(3) 2 ?
C11 H11 0.9900 . ?
C11 H12 0.9900 . ?
C12 C12 1.508(4) 2 ?
C12 H13 0.9900 . ?
C12 H14 0.9900 . ?
C13 H8 0.9800 . ?
C13 H9 0.9800 . ?
C13 H10 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N2 177.63(10) 2 . ?
N2 Ru1 N1 99.55(7) 2 . ?
N2 Ru1 N1 78.86(7) . . ?
N2 Ru1 N1 78.85(7) 2 2 ?
N2 Ru1 N1 99.55(7) . 2 ?
N1 Ru1 N1 96.70(10) . 2 ?
N2 Ru1 N3 79.82(7) 2 . ?
N2 Ru1 N3 101.97(7) . . ?
N1 Ru1 N3 93.70(7) . . ?
N1 Ru1 N3 157.54(7) 2 . ?
N2 Ru1 N3 101.97(7) 2 2 ?
N2 Ru1 N3 79.82(7) . 2 ?
N1 Ru1 N3 157.54(7) . 2 ?
N1 Ru1 N3 93.70(7) 2 2 ?
N3 Ru1 N3 83.87(9) . 2 ?
F6 P1 F1 90.14(17) . . ?
F6 P1 F5 92.11(17) . . ?
F1 P1 F5 177.58(14) . . ?
F6 P1 F4 178.52(12) . . ?
F1 P1 F4 88.82(14) . . ?
F5 P1 F4 88.92(14) . . ?
F6 P1 F2 90.29(10) . . ?
F1 P1 F2 91.08(9) . . ?
F5 P1 F2 89.81(9) . . ?
F4 P1 F2 90.78(9) . . ?
F6 P1 F3 89.57(10) . . ?
F1 P1 F3 89.17(9) . . ?
F5 P1 F3 89.94(9) . . ?
F4 P1 F3 89.36(9) . . ?
F2 P1 F3 179.71(10) . . ?
C5 N1 C1 118.04(18) . . ?
C5 N1 Ru1 127.62(15) . . ?
C1 N1 Ru1 114.17(14) . . ?
C7 N2 C6 121.83(18) . . ?
C7 N2 Ru1 119.21(14) . . ?
C6 N2 Ru1 118.96(14) . . ?
C13 N3 C12 110.72(17) . . ?
C13 N3 C11 108.68(16) . . ?
C12 N3 C11 108.39(16) . . ?
C13 N3 Ru1 117.39(13) . . ?
C12 N3 Ru1 105.42(12) . . ?
C11 N3 Ru1 105.85(13) . . ?
N1 C1 C2 120.9(2) . . ?
N1 C1 C6 114.95(18) . . ?
C2 C1 C6 124.1(2) . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H4 119.9 . . ?
C3 C2 H4 119.9 . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H2 120.5 . . ?
C5 C4 H2 120.5 . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 H1 118.4 . . ?
C4 C5 H1 118.4 . . ?
N2 C6 C10 119.8(2) . . ?
N2 C6 C1 112.73(18) . . ?
C10 C6 C1 127.4(2) . . ?
N2 C7 C8 120.1(2) . . ?
N2 C7 C11 113.09(18) . 2 ?
C8 C7 C11 126.6(2) . 2 ?
C7 C8 C9 118.9(2) . . ?
C7 C8 H7 120.6 . . ?
C9 C8 H7 120.6 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H6 119.9 . . ?
C8 C9 H6 119.9 . . ?
C9 C10 C6 119.1(2) . . ?
C9 C10 H5 120.5 . . ?
C6 C10 H5 120.5 . . ?
N3 C11 C7 110.31(17) . 2 ?
N3 C11 H11 109.6 . . ?
C7 C11 H11 109.6 2 . ?
N3 C11 H12 109.6 . . ?
C7 C11 H12 109.6 2 . ?
H11 C11 H12 108.1 . . ?
N3 C12 C12 109.63(14) . 2 ?
N3 C12 H13 109.7 . . ?
C12 C12 H13 109.7 2 . ?
N3 C12 H14 109.7 . . ?
C12 C12 H14 109.7 2 . ?
H13 C12 H14 108.2 . . ?
N3 C13 H8 109.5 . . ?
N3 C13 H9 109.5 . . ?
H8 C13 H9 109.5 . . ?
N3 C13 H10 109.5 . . ?
H8 C13 H10 109.5 . . ?
H9 C13 H10 109.5 . . ?

_refine_diff_density_max         0.870
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_mk317
_database_code_depnum_ccdc_archive 'CCDC 1469725'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H32 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C30 H32 F12 N6 P2 Ru'
_chemical_formula_weight         867.62

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'
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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.132(2)
_cell_length_b                   9.8199(7)
_cell_length_c                   17.2577(16)
_cell_angle_alpha                90
_cell_angle_beta                 131.012(5)
_cell_angle_gamma                90
_cell_volume                     3213.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    7019
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      28.33

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.692
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0,5 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            27997
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.564
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7832
_reflns_number_gt                7019
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_max     0.960
_reflns_Friedel_fraction_full    0.985

_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.

 The PF6 ions are partly disordered rotationally.
 The structure represents a racemic conglomerate.

;

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXTL-2014, (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-componenet inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²+2.8821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7832
_refine_ls_number_parameters     456
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1600
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.003

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 0.5000 0.28852(8) 1.0000 0.0209(3) Uani 1 2 d S T P . .
Ru2 Ru 0.5000 0.69854(8) 0.5000 0.0177(2) Uani 1 2 d S T P . .
P1 P 0.35352(19) 0.7406(4) 0.6975(3) 0.0437(9) Uani 1 1 d . . . . .
P2 P 0.14601(18) 0.7658(5) 0.7994(3) 0.0415(8) Uani 1 1 d . . . . .
F1 F 0.2826(4) 0.6866(10) 0.6678(7) 0.064(2) Uani 1 1 d . . . . .
F2 F 0.4256(3) 0.7932(12) 0.7295(5) 0.0488(19) Uani 1 1 d . . . . .
F3 F 0.3507(4) 0.8684(10) 0.7512(7) 0.060(2) Uani 1 1 d . . . . .
F4 F 0.3103(4) 0.8395(10) 0.5955(5) 0.066(2) Uani 1 1 d . . . . .
F5A F 0.3928(7) 0.6442(15) 0.7820(11) 0.047(3) Uiso 0.5 1 d . . P . .
F5B F 0.4024(6) 0.6842(17) 0.8206(9) 0.031(3) Uiso 0.5 1 d . . P . .
F6A F 0.3509(10) 0.6434(19) 0.6206(14) 0.071(4) Uiso 0.5 1 d . . P . .
F6B F 0.3651(9) 0.576(2) 0.6805(14) 0.063(5) Uiso 0.5 1 d . . P . .
F7A F 0.0766(12) 0.666(2) 0.7715(17) 0.075(6) Uiso 0.5 1 d . . P . .
F7B F 0.0762(8) 0.7463(13) 0.7817(11) 0.034(3) Uiso 0.5 1 d . . P . .
F8 F 0.2161(4) 0.8068(11) 0.8221(6) 0.054(2) Uani 1 1 d . . . . .
F9A F 0.1342(6) 0.9335(12) 0.8080(8) 0.027(2) Uiso 0.5 1 d . . P . .
F9B F 0.1320(16) 0.868(4) 0.837(2) 0.129(9) Uiso 0.5 1 d . . P . .
F10A F 0.1911(6) 0.7354(12) 0.9144(8) 0.024(2) Uiso 0.5 1 d . . P . .
F10B F 0.1890(12) 0.793(3) 0.9214(17) 0.084(6) Uiso 0.5 1 d . . P . .
F11 F 0.0998(4) 0.7989(11) 0.6804(6) 0.053(2) Uani 1 1 d . . . . .
F12 F 0.1571(5) 0.6138(9) 0.7787(9) 0.088(4) Uani 1 1 d . . . . .
N1 N 0.4422(4) 0.5599(10) 0.5077(6) 0.023(2) Uani 1 1 d . . . . .
N2 N 0.4393(5) 0.4290(9) 1.0016(7) 0.0234(19) Uani 1 1 d . . . . .
N3 N 0.5309(5) 0.1252(11) 0.9556(6) 0.030(2) Uani 1 1 d . . . . .
N4 N 0.4125(4) 0.2864(12) 0.8540(5) 0.0237(18) Uani 1 1 d . . . . .
N5 N 0.4099(3) 0.6956(11) 0.3548(5) 0.0170(14) Uani 1 1 d . . . . .
N6 N 0.5213(4) 0.8576(9) 0.4420(6) 0.0195(16) Uani 1 1 d . . . . .
C1 C 0.6009(5) 0.1129(14) 0.9826(8) 0.029(2) Uani 1 1 d . . . . .
H1A H 0.6397 0.1409 1.0546 0.035 Uiso 1 1 calc R U . . .
H1B H 0.6023 0.1696 0.9366 0.035 Uiso 1 1 calc R U . . .
C2 C 0.4571(6) 0.4981(12) 1.0841(8) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.5040 0.4922 1.1480 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3394(5) 0.7808(15) 0.1856(7) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.3330 0.8374 0.1354 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5966(8) 1.0327(17) 0.4585(11) 0.049(4) Uani 1 1 d . . . . .
H4A H 0.5818 1.0380 0.3894 0.059 Uiso 1 1 calc R U . . .
H4B H 0.6446 1.0715 0.5093 0.059 Uiso 1 1 calc R U . . .
C5 C 0.4032(5) 0.7761(15) 0.2834(7) 0.026(2) Uani 1 1 d . . . . .
C6 C 0.5432(6) 1.1097(12) 0.4611(10) 0.034(3) Uani 1 1 d . . . . .
H6A H 0.5132 1.1724 0.4019 0.041 Uiso 1 1 calc R U . . .
H6B H 0.5683 1.1625 0.5255 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3737(5) 0.5422(12) 0.4188(7) 0.022(2) Uani 1 1 d . . . . .
C8 C 0.3409(6) 0.5931(12) 0.9852(9) 0.037(3) Uani 1 1 d . . . . .
H8 H 0.3080 0.6484 0.9807 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2839(5) 0.7018(17) 0.1603(8) 0.038(3) Uani 1 1 d . . . . .
H9 H 0.2405 0.7011 0.0913 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3568(5) 0.3651(12) 0.8232(7) 0.026(2) Uani 1 1 d . . . . .
C11 C 0.4740(5) 0.8286(11) 0.3267(7) 0.027(2) Uani 1 1 d . . . . .
H11A H 0.4678 0.9133 0.2905 0.032 Uiso 1 1 calc R U . . .
H11B H 0.4971 0.7606 0.3151 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4095(7) 0.5750(13) 1.0770(10) 0.037(3) Uani 1 1 d . . . . .
H12 H 0.4235 0.6183 1.1371 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2904(5) 0.6259(14) 0.2316(8) 0.032(2) Uani 1 1 d . . . . .
H13 H 0.2516 0.5751 0.2140 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3230(5) 0.5244(12) 0.8988(8) 0.029(2) Uani 1 1 d . . . . .
H14 H 0.2772 0.5351 0.8337 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2940(5) 0.3573(13) 0.7235(7) 0.029(2) Uani 1 1 d . . . . .
H15 H 0.2552 0.4130 0.7008 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4080(5) 0.1996(14) 0.7926(6) 0.026(2) Uani 1 1 d . . . . .
C17 C 0.3559(4) 0.6242(11) 0.3321(7) 0.021(2) Uani 1 1 d . . . . .
C18 C 0.3273(5) 0.4621(15) 0.4155(8) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.2799 0.4525 0.3532 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4753(5) 0.1198(11) 0.8385(7) 0.025(2) Uani 1 1 d . . . . .
H19A H 0.4627 0.0235 0.8168 0.030 Uiso 1 1 calc R U . . .
H19B H 0.4961 0.1565 0.8101 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2883(6) 0.2658(12) 0.6562(7) 0.030(2) Uani 1 1 d . . . . .
H20 H 0.2454 0.2592 0.5871 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4181(6) 0.4078(13) 0.5917(8) 0.031(2) Uani 1 1 d . . . . .
H21 H 0.4345 0.3615 0.6523 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4972(5) 0.9907(9) 0.4550(7) 0.0277(17) Uani 1 1 d . . . . .
H22 H 0.4467 1.0057 0.3924 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3724(5) 0.4403(11) 0.9081(8) 0.025(2) Uani 1 1 d . . . . .
C24 C 0.5335(4) -0.0008(9) 1.0082(6) 0.0247(17) Uani 1 1 d . . . . .
H24 H 0.5731 0.0136 1.0834 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4629(5) 0.4908(13) 0.5904(8) 0.029(2) Uani 1 1 d . . . . .
H25 H 0.5108 0.4984 0.6518 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3501(6) 0.3963(13) 0.5026(9) 0.034(3) Uani 1 1 d . . . . .
H26 H 0.3179 0.3420 0.5008 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3453(5) 0.1845(16) 0.6900(7) 0.030(2) Uani 1 1 d . . . . .
H27 H 0.3419 0.1211 0.6455 0.036 Uiso 1 1 calc R U . . .
C28 C 0.5946(5) 0.8852(12) 0.4858(7) 0.023(2) Uani 1 1 d . . . . .
H28A H 0.6079 0.8217 0.4563 0.028 Uiso 1 1 calc R U . . .
H28B H 0.6281 0.8731 0.5613 0.028 Uiso 1 1 calc R U . . .
C29 C 0.5561(6) -0.1101(14) 0.9781(9) 0.034(3) Uani 1 1 d . . . . .
H29A H 0.5154 -0.1512 0.9120 0.040 Uiso 1 1 calc R U . . .
H29B H 0.5814 -0.1822 1.0312 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6063(7) -0.0375(13) 0.9678(9) 0.033(2) Uani 1 1 d . . . . .
H30A H 0.6553 -0.0702 1.0209 0.040 Uiso 1 1 calc R U . . .
H30B H 0.5910 -0.0541 0.8992 0.040 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 1.978(7) 2_657 ?
Ru1 N4 1.978(7) . ?
Ru1 N2 2.070(10) . ?
Ru1 N2 2.070(10) 2_657 ?
Ru1 N3 2.131(10) 2_657 ?
Ru1 N3 2.131(10) . ?
Ru2 N5 1.989(6) . ?
Ru2 N5 1.989(6) 2_656 ?
Ru2 N1 2.058(9) . ?
Ru2 N1 2.059(9) 2_656 ?
Ru2 N6 2.105(9) 2_656 ?
Ru2 N6 2.105(9) . ?
P1 F5A 1.452(14) . ?
P1 F3 1.588(9) . ?
P1 F1 1.588(8) . ?
P1 F2 1.594(7) . ?
P1 F6A 1.601(18) . ?
P1 F4 1.647(8) . ?
P1 F5B 1.704(13) . ?
P1 F6B 1.70(2) . ?
P2 F9B 1.36(3) . ?
P2 F10A 1.536(11) . ?
P2 F8 1.586(8) . ?
P2 F7B 1.583(15) . ?
P2 F11 1.595(8) . ?
P2 F12 1.601(10) . ?
P2 F10B 1.64(2) . ?
P2 F9A 1.697(12) . ?
P2 F7A 1.77(2) . ?
N1 C25 1.339(14) . ?
N1 C7 1.371(12) . ?
N2 C2 1.361(14) . ?
N2 C23 1.372(13) . ?
N3 C1 1.500(13) . ?
N3 C24 1.509(14) . ?
N3 C19 1.527(12) . ?
N4 C16 1.306(16) . ?
N4 C10 1.363(13) . ?
N5 C17 1.339(13) . ?
N5 C5 1.379(14) . ?
N6 C28 1.487(12) . ?
N6 C22 1.517(11) . ?
N6 C11 1.532(12) . ?
C1 C30 1.519(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C12 1.351(17) . ?
C2 H2 0.9500 . ?
C3 C5 1.367(13) . ?
C3 C9 1.392(17) . ?
C3 H3 0.9500 . ?
C4 C28 1.534(19) . ?
C4 C6 1.568(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C11 1.497(13) . ?
C6 C22 1.597(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C18 1.375(15) . ?
C7 C17 1.486(13) . ?
C8 C12 1.389(17) . ?
C8 C14 1.414(16) . ?
C8 H8 0.9500 . ?
C9 C13 1.354(17) . ?
C9 H9 0.9500 . ?
C10 C15 1.376(13) . ?
C10 C23 1.446(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 0.9500 . ?
C13 C17 1.404(13) . ?
C13 H13 0.9500 . ?
C14 C23 1.410(15) . ?
C14 H14 0.9500 . ?
C15 C20 1.400(16) . ?
C15 H15 0.9500 . ?
C16 C27 1.407(13) . ?
C16 C19 1.531(14) . ?
C18 C26 1.370(16) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C27 1.388(16) . ?
C20 H20 0.9500 . ?
C21 C26 1.360(16) . ?
C21 C25 1.404(16) . ?
C21 H21 0.9500 . ?
C22 C22 1.466(17) 2_656 ?
C22 H22 1.0000 . ?
C24 C29 1.461(16) . ?
C24 C24 1.515(15) 2_657 ?
C24 H24 1.0000 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.556(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

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 N4 178.8(7) 2_657 . ?
N4 Ru1 N2 101.7(4) 2_657 . ?
N4 Ru1 N2 79.1(4) . . ?
N4 Ru1 N2 79.1(4) 2_657 2_657 ?
N4 Ru1 N2 101.7(4) . 2_657 ?
N2 Ru1 N2 96.4(5) . 2_657 ?
N4 Ru1 N3 84.1(4) 2_657 2_657 ?
N4 Ru1 N3 95.0(4) . 2_657 ?
N2 Ru1 N3 93.0(4) . 2_657 ?
N2 Ru1 N3 162.1(3) 2_657 2_657 ?
N4 Ru1 N3 95.0(4) 2_657 . ?
N4 Ru1 N3 84.1(4) . . ?
N2 Ru1 N3 162.1(3) . . ?
N2 Ru1 N3 93.0(4) 2_657 . ?
N3 Ru1 N3 82.4(6) 2_657 . ?
N5 Ru2 N5 178.3(6) . 2_656 ?
N5 Ru2 N1 78.7(3) . . ?
N5 Ru2 N1 100.2(3) 2_656 . ?
N5 Ru2 N1 100.2(3) . 2_656 ?
N5 Ru2 N1 78.7(3) 2_656 2_656 ?
N1 Ru2 N1 97.2(6) . 2_656 ?
N5 Ru2 N6 100.1(3) . 2_656 ?
N5 Ru2 N6 81.2(3) 2_656 2_656 ?
N1 Ru2 N6 92.9(3) . 2_656 ?
N1 Ru2 N6 158.8(3) 2_656 2_656 ?
N5 Ru2 N6 81.2(3) . . ?
N5 Ru2 N6 100.1(3) 2_656 . ?
N1 Ru2 N6 158.8(3) . . ?
N1 Ru2 N6 92.9(3) 2_656 . ?
N6 Ru2 N6 84.2(4) 2_656 . ?
C25 N1 C7 117.0(9) . . ?
C25 N1 Ru2 127.3(7) . . ?
C7 N1 Ru2 115.6(7) . . ?
C2 N2 C23 119.9(10) . . ?
C2 N2 Ru1 127.3(7) . . ?
C23 N2 Ru1 112.5(7) . . ?
C1 N3 C24 99.6(8) . . ?
C1 N3 C19 106.0(8) . . ?
C24 N3 C19 114.1(8) . . ?
C1 N3 Ru1 125.3(8) . . ?
C24 N3 Ru1 106.5(6) . . ?
C19 N3 Ru1 105.6(6) . . ?
C16 N4 C10 122.2(8) . . ?
C16 N4 Ru1 118.2(7) . . ?
C10 N4 Ru1 119.3(7) . . ?
C17 N5 C5 122.2(7) . . ?
C17 N5 Ru2 118.3(6) . . ?
C5 N5 Ru2 119.2(7) . . ?
C28 N6 C22 104.4(8) . . ?
C28 N6 C11 109.9(7) . . ?
C22 N6 C11 107.9(7) . . ?
C28 N6 Ru2 120.7(6) . . ?
C22 N6 Ru2 108.6(5) . . ?
C11 N6 Ru2 104.8(6) . . ?
N3 C1 C30 104.0(10) . . ?
N3 C1 H1A 111.0 . . ?
C30 C1 H1A 111.0 . . ?
N3 C1 H1B 111.0 . . ?
C30 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C12 C2 N2 121.3(10) . . ?
C12 C2 H2 119.4 . . ?
N2 C2 H2 119.3 . . ?
C5 C3 C9 119.4(11) . . ?
C5 C3 H3 120.3 . . ?
C9 C3 H3 120.3 . . ?
C28 C4 C6 104.2(9) . . ?
C28 C4 H4A 110.9 . . ?
C6 C4 H4A 110.9 . . ?
C28 C4 H4B 110.9 . . ?
C6 C4 H4B 111.0 . . ?
H4A C4 H4B 108.9 . . ?
C3 C5 N5 118.6(10) . . ?
C3 C5 C11 130.7(10) . . ?
N5 C5 C11 110.0(8) . . ?
C4 C6 C22 104.0(9) . . ?
C4 C6 H6A 111.0 . . ?
C22 C6 H6A 111.0 . . ?
C4 C6 H6B 110.9 . . ?
C22 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
N1 C7 C18 121.8(9) . . ?
N1 C7 C17 112.7(9) . . ?
C18 C7 C17 125.5(9) . . ?
C12 C8 C14 116.1(11) . . ?
C12 C8 H8 122.0 . . ?
C14 C8 H8 121.9 . . ?
C13 C9 C3 121.5(10) . . ?
C13 C9 H9 119.3 . . ?
C3 C9 H9 119.2 . . ?
N4 C10 C15 119.9(10) . . ?
N4 C10 C23 111.5(8) . . ?
C15 C10 C23 128.3(10) . . ?
C5 C11 N6 111.6(8) . . ?
C5 C11 H11A 109.3 . . ?
N6 C11 H11A 109.3 . . ?
C5 C11 H11B 109.3 . . ?
N6 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C2 C12 C8 122.5(12) . . ?
C2 C12 H12 118.8 . . ?
C8 C12 H12 118.7 . . ?
C9 C13 C17 118.3(10) . . ?
C9 C13 H13 120.8 . . ?
C17 C13 H13 120.8 . . ?
C23 C14 C8 120.8(10) . . ?
C23 C14 H14 119.6 . . ?
C8 C14 H14 119.6 . . ?
C10 C15 C20 118.7(10) . . ?
C10 C15 H15 120.6 . . ?
C20 C15 H15 120.6 . . ?
N4 C16 C27 121.2(11) . . ?
N4 C16 C19 115.9(8) . . ?
C27 C16 C19 122.8(11) . . ?
N5 C17 C13 119.8(9) . . ?
N5 C17 C7 114.3(7) . . ?
C13 C17 C7 125.9(10) . . ?
C26 C18 C7 119.5(10) . . ?
C26 C18 H18 120.3 . . ?
C7 C18 H18 120.2 . . ?
N3 C19 C16 114.0(8) . . ?
N3 C19 H19A 108.7 . . ?
C16 C19 H19A 108.7 . . ?
N3 C19 H19B 108.8 . . ?
C16 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C27 C20 C15 120.3(9) . . ?
C27 C20 H20 119.9 . . ?
C15 C20 H20 119.8 . . ?
C26 C21 C25 117.2(10) . . ?
C26 C21 H21 121.4 . . ?
C25 C21 H21 121.4 . . ?
C22 C22 N6 112.8(6) 2_656 . ?
C22 C22 C6 111.6(8) 2_656 . ?
N6 C22 C6 107.4(7) . . ?
C22 C22 H22 108.3 2_656 . ?
N6 C22 H22 108.3 . . ?
C6 C22 H22 108.3 . . ?
N2 C23 C14 119.2(10) . . ?
N2 C23 C10 117.3(9) . . ?
C14 C23 C10 123.4(9) . . ?
C29 C24 N3 105.2(8) . . ?
C29 C24 C24 125.3(7) . 2_657 ?
N3 C24 C24 106.4(6) . 2_657 ?
C29 C24 H24 106.2 . . ?
N3 C24 H24 106.2 . . ?
C24 C24 H24 106.2 2_657 . ?
N1 C25 C21 123.8(9) . . ?
N1 C25 H25 118.1 . . ?
C21 C25 H25 118.1 . . ?
C21 C26 C18 120.8(11) . . ?
C21 C26 H26 119.6 . . ?
C18 C26 H26 119.6 . . ?
C20 C27 C16 117.6(12) . . ?
C20 C27 H27 121.2 . . ?
C16 C27 H27 121.2 . . ?
N6 C28 C4 107.2(10) . . ?
N6 C28 H28A 110.3 . . ?
C4 C28 H28A 110.3 . . ?
N6 C28 H28B 110.3 . . ?
C4 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
C24 C29 C30 103.7(10) . . ?
C24 C29 H29A 111.0 . . ?
C30 C29 H29A 111.0 . . ?
C24 C29 H29B 111.0 . . ?
C30 C29 H29B 111.1 . . ?
H29A C29 H29B 109.0 . . ?
C1 C30 C29 105.0(10) . . ?
C1 C30 H30A 110.8 . . ?
C29 C30 H30A 110.7 . . ?
C1 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.8 . . ?

_refine_diff_density_max         1.417
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.164


####################################################################### 
# 
# 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_mk333
_database_code_depnum_ccdc_archive 'CCDC 1469726'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H32 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C24 H32 F12 N6 P2 Ru'
_chemical_formula_weight         795.56

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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   10.2422(2)
_cell_length_b                   10.2422(2)
_cell_length_c                   24.9887(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2270.18(12)
_cell_formula_units_Z            3
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3743
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.34

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            14222
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3775
_reflns_number_gt                3743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_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       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXTL-2014, Sheldrick (2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0212P)²+0.9095P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 1553 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3775
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0476
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 0.0000 -0.02070(2) 0.6667 0.01004(6) Uani 1 2 d S T P . .
P1 P 0.71074(7) 0.39083(6) 0.44063(2) 0.02130(13) Uani 1 1 d . . . . .
F1 F 0.83439(19) 0.34427(19) 0.42667(6) 0.0298(4) Uani 1 1 d . . . . .
F2 F 0.8377(2) 0.5489(2) 0.46324(9) 0.0555(6) Uani 1 1 d . . . . .
F3 F 0.6860(2) 0.3166(2) 0.49808(6) 0.0464(4) Uani 1 1 d . . . . .
F4 F 0.7379(3) 0.4662(2) 0.38214(7) 0.0472(5) Uani 1 1 d . . . . .
F5 F 0.5860(2) 0.4358(2) 0.45329(8) 0.0515(6) Uani 1 1 d . . . . .
F6 F 0.5837(2) 0.2345(2) 0.41631(8) 0.0528(5) Uani 1 1 d . . . . .
N1 N 0.1290(2) 0.0355(2) 0.59732(7) 0.0138(3) Uani 1 1 d . . . . .
N2 N -0.1334(2) 0.0544(2) 0.63463(7) 0.0141(4) Uani 1 1 d . . . . .
N3 N -0.1076(2) -0.22894(18) 0.62603(7) 0.0119(3) Uani 1 1 d . . . . .
C1 C -0.0231(3) -0.3124(3) 0.63729(9) 0.0141(4) Uani 1 1 d . . . . .
H1 H 0.0683 -0.2725 0.6140 0.017 Uiso 1 1 calc R U . . .
C2 C -0.2896(3) -0.4908(3) 0.61539(10) 0.0209(5) Uani 1 1 d . . . . .
H2A H -0.3167 -0.5012 0.5770 0.025 Uiso 1 1 calc R U . . .
H2B H -0.3694 -0.5781 0.6351 0.025 Uiso 1 1 calc R U . . .
C3 C -0.0912(3) -0.1911(2) 0.56758(8) 0.0151(4) Uani 1 1 d . . . . .
H3A H -0.1113 -0.2809 0.5463 0.018 Uiso 1 1 calc R U . . .
H3B H -0.1650 -0.1603 0.5569 0.018 Uiso 1 1 calc R U . . .
C4 C 0.0652(3) -0.0657(3) 0.55692(8) 0.0152(4) Uani 1 1 d . . . . .
C5 C 0.3460(3) 0.1788(3) 0.54219(9) 0.0244(5) Uani 1 1 d . . . . .
H5 H 0.4422 0.2661 0.5376 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2823(3) 0.0737(3) 0.50153(10) 0.0243(5) Uani 1 1 d . . . . .
H6 H 0.3348 0.0867 0.4688 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2674(2) 0.1549(3) 0.58960(9) 0.0199(4) Uani 1 1 d . . . . .
H7 H 0.3130 0.2257 0.6178 0.024 Uiso 1 1 calc R U . . .
C8 C -0.2679(3) -0.3431(3) 0.63786(10) 0.0168(5) Uani 1 1 d . . . . .
H8A H -0.3373 -0.3153 0.6203 0.020 Uiso 1 1 calc R U . . .
H8B H -0.2868 -0.3513 0.6769 0.020 Uiso 1 1 calc R U . . .
C9 C 0.1408(3) -0.0506(3) 0.50927(9) 0.0209(5) Uani 1 1 d . . . . .
H9 H 0.0958 -0.1251 0.4821 0.025 Uiso 1 1 calc R U . . .
C10 C -0.1341(3) -0.4790(3) 0.62353(10) 0.0205(5) Uani 1 1 d . . . . .
H10A H -0.1387 -0.5456 0.6531 0.025 Uiso 1 1 calc R U . . .
H10B H -0.1021 -0.5085 0.5905 0.025 Uiso 1 1 calc R U . . .
C11 C -0.3295(3) 0.1351(3) 0.60968(11) 0.0244(5) Uani 1 1 d . . . . .
H11A H -0.4258 0.0449 0.6012 0.037 Uiso 1 1 calc R U . . .
H11B H -0.2947 0.2027 0.5787 0.037 Uiso 1 1 calc R U . . .
H11C H -0.3429 0.1871 0.6403 0.037 Uiso 1 1 calc R U . . .
C12 C -0.2180(3) 0.0913(3) 0.62297(9) 0.0165(4) 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 N2 2.0368(19) 6_556 ?
Ru1 N2 2.0368(19) . ?
Ru1 N1 2.0782(17) 6_556 ?
Ru1 N1 2.0782(17) . ?
Ru1 N3 2.1082(16) . ?
Ru1 N3 2.1082(16) 6_556 ?
P1 F3 1.5844(16) . ?
P1 F2 1.589(2) . ?
P1 F5 1.5919(17) . ?
P1 F6 1.5945(19) . ?
P1 F1 1.5990(17) . ?
P1 F4 1.6110(16) . ?
N1 C7 1.345(3) . ?
N1 C4 1.357(3) . ?
N2 C12 1.143(3) . ?
N3 C8 1.493(3) . ?
N3 C3 1.499(2) . ?
N3 C1 1.517(3) . ?
C1 C1 1.524(4) 6_556 ?
C1 C10 1.543(3) . ?
C1 H1 1.0000 . ?
C2 C8 1.522(3) . ?
C2 C10 1.549(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.493(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.386(3) . ?
C5 C6 1.384(4) . ?
C5 C7 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C9 1.383(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.459(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N2 89.08(10) 6_556 . ?
N2 Ru1 N1 91.22(7) 6_556 6_556 ?
N2 Ru1 N1 92.13(7) . 6_556 ?
N2 Ru1 N1 92.13(7) 6_556 . ?
N2 Ru1 N1 91.22(7) . . ?
N1 Ru1 N1 175.30(11) 6_556 . ?
N2 Ru1 N3 170.81(7) 6_556 . ?
N2 Ru1 N3 94.73(7) . . ?
N1 Ru1 N3 96.99(7) 6_556 . ?
N1 Ru1 N3 79.44(7) . . ?
N2 Ru1 N3 94.73(7) 6_556 6_556 ?
N2 Ru1 N3 170.81(7) . 6_556 ?
N1 Ru1 N3 79.44(7) 6_556 6_556 ?
N1 Ru1 N3 96.99(7) . 6_556 ?
N3 Ru1 N3 82.77(10) . 6_556 ?
F3 P1 F2 91.13(12) . . ?
F3 P1 F5 90.00(10) . . ?
F2 P1 F5 90.06(13) . . ?
F3 P1 F6 90.52(11) . . ?
F2 P1 F6 178.35(13) . . ?
F5 P1 F6 89.81(12) . . ?
F3 P1 F1 90.86(9) . . ?
F2 P1 F1 90.83(11) . . ?
F5 P1 F1 178.76(12) . . ?
F6 P1 F1 89.27(10) . . ?
F3 P1 F4 179.26(11) . . ?
F2 P1 F4 88.70(12) . . ?
F5 P1 F4 90.73(10) . . ?
F6 P1 F4 89.66(12) . . ?
F1 P1 F4 88.42(9) . . ?
C7 N1 C4 118.27(19) . . ?
C7 N1 Ru1 127.32(15) . . ?
C4 N1 Ru1 114.35(15) . . ?
C12 N2 Ru1 170.96(19) . . ?
C8 N3 C3 109.44(17) . . ?
C8 N3 C1 103.64(16) . . ?
C3 N3 C1 107.73(17) . . ?
C8 N3 Ru1 120.72(14) . . ?
C3 N3 Ru1 105.88(11) . . ?
C1 N3 Ru1 108.89(13) . . ?
N3 C1 C1 108.16(14) . 6_556 ?
N3 C1 C10 105.61(18) . . ?
C1 C1 C10 112.70(18) 6_556 . ?
N3 C1 H1 110.1 . . ?
C1 C1 H1 110.1 6_556 . ?
C10 C1 H1 110.1 . . ?
C8 C2 C10 103.9(2) . . ?
C8 C2 H2A 111.0 . . ?
C10 C2 H2A 111.0 . . ?
C8 C2 H2B 111.0 . . ?
C10 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C4 C3 N3 109.26(17) . . ?
C4 C3 H3A 109.8 . . ?
N3 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N3 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N1 C4 C9 121.7(2) . . ?
N1 C4 C3 115.08(18) . . ?
C9 C4 C3 123.2(2) . . ?
C6 C5 C7 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
C7 C5 H5 120.5 . . ?
C9 C6 C5 118.9(2) . . ?
C9 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
N1 C7 C5 122.6(2) . . ?
N1 C7 H7 118.7 . . ?
C5 C7 H7 118.7 . . ?
N3 C8 C2 105.21(18) . . ?
N3 C8 H8A 110.7 . . ?
C2 C8 H8A 110.7 . . ?
N3 C8 H8B 110.7 . . ?
C2 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C6 C9 C4 119.5(2) . . ?
C6 C9 H9 120.3 . . ?
C4 C9 H9 120.3 . . ?
C1 C10 C2 106.0(2) . . ?
C1 C10 H10A 110.5 . . ?
C2 C10 H10A 110.5 . . ?
C1 C10 H10B 110.5 . . ?
C2 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C11 177.9(3) . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_mk371
_database_code_depnum_ccdc_archive 'CCDC 1469727'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-05-09 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         'C25 H29 Cl Fe N5, 2(F6 P)'
_chemical_formula_sum            'C25 H29 Cl F12 Fe N5 P2'
_chemical_formula_weight         780.77

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.1753(10)
_cell_length_b                   16.8389(17)
_cell_length_c                   9.2498(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.218(3)
_cell_angle_gamma                90
_cell_volume                     1467.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    6524
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      28.44

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_F_000             790
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.819
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            14427
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         28.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             6709
_reflns_number_gt                6254
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     0.807
_reflns_Friedel_fraction_full    0.881

_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       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0511P)²+1.5198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 2487 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6709
_refine_ls_number_parameters     415
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Fe1 Fe 0.14418(6) 0.49749(4) 0.31968(7) 0.01548(14) Uani 1 1 d . . . . .
Cl1 Cl 0.06811(14) 0.41776(9) 0.46437(14) 0.0306(3) Uani 1 1 d . . . . .
P1 P 0.75745(12) 0.65114(7) 0.67514(13) 0.0172(2) Uani 1 1 d . . . . .
P2 P 0.48443(13) 0.35289(8) -0.07010(16) 0.0241(3) Uani 1 1 d . . . . .
F1 F 0.6424(3) 0.6522(2) 0.5003(3) 0.0320(7) Uani 1 1 d . . . . .
F2 F 0.6718(3) 0.71876(18) 0.7235(4) 0.0289(7) Uani 1 1 d . . . . .
F3 F 0.6673(4) 0.5844(2) 0.7196(4) 0.0359(8) Uani 1 1 d . . . . .
F4 F 0.8480(3) 0.71818(18) 0.6303(4) 0.0271(6) Uani 1 1 d . . . . .
F5 F 0.8716(3) 0.6508(2) 0.8517(3) 0.0355(7) Uani 1 1 d . . . . .
F6 F 0.5228(4) 0.2689(2) 0.0193(4) 0.0383(8) Uani 1 1 d . . . . .
F7 F 0.8449(3) 0.5839(2) 0.6278(4) 0.0359(8) Uani 1 1 d . . . . .
F8 F 0.3938(5) 0.3057(3) -0.2248(4) 0.0558(12) Uani 1 1 d . . . . .
F9 F 0.6185(4) 0.3437(3) -0.1185(5) 0.0567(12) Uani 1 1 d . . . . .
F10 F 0.5827(6) 0.3957(3) 0.0875(5) 0.0666(14) Uani 1 1 d . . . . .
F11 F 0.3535(5) 0.3564(3) -0.0190(7) 0.0752(16) Uani 1 1 d . . . . .
F12 F 0.4520(7) 0.4342(3) -0.1575(8) 0.093(2) Uani 1 1 d . . . . .
N1 N -0.0376(4) 0.5570(2) 0.2525(4) 0.0140(7) Uani 1 1 d . . . . .
N2 N 0.1966(4) 0.5926(2) 0.4713(4) 0.0168(7) Uani 1 1 d . . . . .
N3 N 0.0304(4) 0.4406(2) 0.1105(4) 0.0139(7) Uani 1 1 d . . . . .
N4 N 0.3422(4) 0.4480(2) 0.3860(4) 0.0212(8) Uani 1 1 d . . . . .
N5 N 0.2296(4) 0.5616(2) 0.1782(4) 0.0141(7) Uani 1 1 d . . . . .
C1 C 0.3256(5) 0.6060(3) 0.5852(5) 0.0211(10) Uani 1 1 d . . . . .
H1 H 0.3983 0.5673 0.6049 0.025 Uiso 1 1 calc R U . . .
C2 C 0.0506(4) 0.4817(2) -0.0241(5) 0.0136(8) Uani 1 1 d . . . . .
H2 H -0.0188 0.5263 -0.0618 0.016 Uiso 1 1 calc R U . . .
C3 C -0.0443(4) 0.6255(3) 0.3227(5) 0.0146(8) Uani 1 1 d . . . . .
C4 C 0.0920(4) 0.6477(3) 0.4470(5) 0.0172(8) Uani 1 1 d . . . . .
C5 C 0.2010(4) 0.5141(2) 0.0300(5) 0.0136(8) Uani 1 1 d . . . . .
H5 H 0.2707 0.4696 0.0501 0.016 Uiso 1 1 calc R U . . .
C6 C -0.1511(4) 0.5259(3) 0.1392(5) 0.0149(8) Uani 1 1 d . . . . .
C7 C -0.1237(5) 0.4459(3) 0.0859(5) 0.0179(9) Uani 1 1 d . . . . .
H7A H -0.1831 0.4386 -0.0261 0.021 Uiso 1 1 calc R U . . .
H7B H -0.1481 0.4038 0.1461 0.021 Uiso 1 1 calc R U . . .
C8 C 0.0196(5) 0.4186(3) -0.1549(5) 0.0210(9) Uani 1 1 d . . . . .
H8A H -0.0703 0.4309 -0.2431 0.025 Uiso 1 1 calc R U . . .
H8B H 0.0975 0.4169 -0.1943 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4389(5) 0.4905(3) 0.3512(5) 0.0184(9) Uani 1 1 d . . . . .
C10 C 0.3850(4) 0.5668(3) 0.2645(5) 0.0181(9) Uani 1 1 d . . . . .
H10A H 0.4073 0.6116 0.3393 0.022 Uiso 1 1 calc R U . . .
H10B H 0.4324 0.5767 0.1904 0.022 Uiso 1 1 calc R U . . .
C11 C 0.0705(5) 0.3559(3) 0.0957(6) 0.0215(9) Uani 1 1 d . . . . .
H11A H 0.0300 0.3196 0.1523 0.026 Uiso 1 1 calc R U . . .
H11B H 0.1750 0.3495 0.1380 0.026 Uiso 1 1 calc R U . . .
C12 C 0.5799(5) 0.4668(3) 0.3993(5) 0.0241(10) Uani 1 1 d . . . . .
H12 H 0.6472 0.4980 0.3762 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1722(5) 0.6424(3) 0.1199(5) 0.0182(9) Uani 1 1 d . . . . .
H13A H 0.2175 0.6833 0.2003 0.022 Uiso 1 1 calc R U . . .
H13B H 0.0682 0.6442 0.0922 0.022 Uiso 1 1 calc R U . . .
C14 C 0.1154(5) 0.7164(3) 0.5345(6) 0.0198(9) Uani 1 1 d . . . . .
H14 H 0.0409 0.7538 0.5167 0.024 Uiso 1 1 calc R U . . .
C15 C -0.2874(5) 0.6377(3) 0.1568(6) 0.0215(9) Uani 1 1 d . . . . .
H15 H -0.3743 0.6663 0.1220 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2082(5) 0.6565(3) -0.0258(6) 0.0248(10) Uani 1 1 d . . . . .
H16A H 0.1322 0.6875 -0.1054 0.030 Uiso 1 1 calc R U . . .
H16B H 0.2990 0.6856 0.0022 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2490(5) 0.7306(3) 0.6491(5) 0.0221(10) Uani 1 1 d . . . . .
H17 H 0.2677 0.7780 0.7092 0.026 Uiso 1 1 calc R U . . .
C18 C -0.1703(5) 0.6684(3) 0.2762(5) 0.0205(9) Uani 1 1 d . . . . .
H18 H -0.1758 0.7172 0.3250 0.025 Uiso 1 1 calc R U . . .
C19 C 0.0080(6) 0.3391(3) -0.0784(6) 0.0252(11) Uani 1 1 d . . . . .
H19A H -0.0923 0.3221 -0.1120 0.030 Uiso 1 1 calc R U . . .
H19B H 0.0626 0.2971 -0.1060 0.030 Uiso 1 1 calc R U . . .
C20 C -0.2801(5) 0.5659(3) 0.0872(5) 0.0194(9) Uani 1 1 d . . . . .
H20 H -0.3610 0.5446 0.0061 0.023 Uiso 1 1 calc R U . . .
C21 C 0.3531(5) 0.6745(3) 0.6732(5) 0.0242(10) Uani 1 1 d . . . . .
H21 H 0.4448 0.6830 0.7511 0.029 Uiso 1 1 calc R U . . .
C22 C 0.2199(5) 0.5731(3) -0.0874(5) 0.0211(9) Uani 1 1 d . . . . .
H22A H 0.1452 0.5651 -0.1924 0.025 Uiso 1 1 calc R U . . .
H22B H 0.3138 0.5659 -0.0947 0.025 Uiso 1 1 calc R U . . .
C23 C 0.6192(6) 0.3967(3) 0.4814(6) 0.0317(12) Uani 1 1 d . . . . .
H23 H 0.7150 0.3793 0.5169 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5187(6) 0.3517(3) 0.5122(6) 0.0322(12) Uani 1 1 d . . . . .
H24 H 0.5442 0.3025 0.5659 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3812(6) 0.3793(3) 0.4639(6) 0.0284(11) Uani 1 1 d . . . . .
H25 H 0.3125 0.3490 0.4863 0.034 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
Fe1 N1 1.985(4) . ?
Fe1 N4 2.048(4) . ?
Fe1 N2 2.062(4) . ?
Fe1 N3 2.075(4) . ?
Fe1 N5 2.120(4) . ?
Fe1 Cl1 2.2307(14) . ?
P1 F2 1.597(3) . ?
P1 F1 1.598(3) . ?
P1 F7 1.600(3) . ?
P1 F3 1.600(3) . ?
P1 F5 1.607(3) . ?
P1 F4 1.608(3) . ?
P2 F12 1.560(4) . ?
P2 F11 1.574(4) . ?
P2 F8 1.591(4) . ?
P2 F10 1.595(4) . ?
P2 F9 1.595(4) . ?
P2 F6 1.610(4) . ?
N1 C3 1.338(6) . ?
N1 C6 1.338(6) . ?
N2 C1 1.355(6) . ?
N2 C4 1.365(6) . ?
N3 C7 1.499(5) . ?
N3 C2 1.505(5) . ?
N3 C11 1.505(6) . ?
N4 C25 1.341(7) . ?
N4 C9 1.350(6) . ?
N5 C10 1.480(5) . ?
N5 C13 1.499(6) . ?
N5 C5 1.517(5) . ?
C1 C21 1.378(7) . ?
C1 H1 0.9500 . ?
C2 C5 1.520(6) . ?
C2 C8 1.550(6) . ?
C2 H2 1.0000 . ?
C3 C18 1.391(6) . ?
C3 C4 1.477(6) . ?
C4 C14 1.380(7) . ?
C5 C22 1.537(6) . ?
C5 H5 1.0000 . ?
C6 C20 1.389(6) . ?
C6 C7 1.497(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C19 1.541(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C12 1.390(6) . ?
C9 C10 1.504(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C19 1.518(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C23 1.378(8) . ?
C12 H12 0.9500 . ?
C13 C16 1.543(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C17 1.392(7) . ?
C14 H14 0.9500 . ?
C15 C18 1.383(7) . ?
C15 C20 1.385(7) . ?
C15 H15 0.9500 . ?
C16 C22 1.538(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.373(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.386(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N4 173.45(16) . . ?
N1 Fe1 N2 77.97(15) . . ?
N4 Fe1 N2 98.04(15) . . ?
N1 Fe1 N3 79.37(15) . . ?
N4 Fe1 N3 103.34(15) . . ?
N2 Fe1 N3 154.44(15) . . ?
N1 Fe1 N5 95.78(15) . . ?
N4 Fe1 N5 78.78(16) . . ?
N2 Fe1 N5 87.89(14) . . ?
N3 Fe1 N5 82.77(14) . . ?
N1 Fe1 Cl1 89.88(11) . . ?
N4 Fe1 Cl1 95.79(12) . . ?
N2 Fe1 Cl1 96.82(11) . . ?
N3 Fe1 Cl1 94.80(11) . . ?
N5 Fe1 Cl1 173.30(11) . . ?
F2 P1 F1 90.39(18) . . ?
F2 P1 F7 179.4(2) . . ?
F1 P1 F7 90.09(19) . . ?
F2 P1 F3 90.12(17) . . ?
F1 P1 F3 89.80(18) . . ?
F7 P1 F3 90.31(19) . . ?
F2 P1 F5 88.80(18) . . ?
F1 P1 F5 179.2(2) . . ?
F7 P1 F5 90.73(18) . . ?
F3 P1 F5 90.04(19) . . ?
F2 P1 F4 89.90(17) . . ?
F1 P1 F4 90.14(17) . . ?
F7 P1 F4 89.67(18) . . ?
F3 P1 F4 179.9(2) . . ?
F5 P1 F4 90.02(18) . . ?
F12 P2 F11 94.9(3) . . ?
F12 P2 F8 92.0(3) . . ?
F11 P2 F8 91.2(3) . . ?
F12 P2 F10 90.8(3) . . ?
F11 P2 F10 91.0(3) . . ?
F8 P2 F10 176.3(3) . . ?
F12 P2 F9 88.6(3) . . ?
F11 P2 F9 176.4(3) . . ?
F8 P2 F9 88.0(2) . . ?
F10 P2 F9 89.6(2) . . ?
F12 P2 F6 178.1(3) . . ?
F11 P2 F6 87.0(2) . . ?
F8 P2 F6 88.2(2) . . ?
F10 P2 F6 88.9(2) . . ?
F9 P2 F6 89.5(2) . . ?
C3 N1 C6 122.0(4) . . ?
C3 N1 Fe1 119.7(3) . . ?
C6 N1 Fe1 118.3(3) . . ?
C1 N2 C4 118.7(4) . . ?
C1 N2 Fe1 125.6(3) . . ?
C4 N2 Fe1 115.5(3) . . ?
C7 N3 C2 108.0(3) . . ?
C7 N3 C11 110.3(3) . . ?
C2 N3 C11 103.5(3) . . ?
C7 N3 Fe1 107.3(3) . . ?
C2 N3 Fe1 110.9(3) . . ?
C11 N3 Fe1 116.6(3) . . ?
C25 N4 C9 119.4(5) . . ?
C25 N4 Fe1 124.7(4) . . ?
C9 N4 Fe1 115.9(3) . . ?
C10 N5 C13 109.4(3) . . ?
C10 N5 C5 108.6(3) . . ?
C13 N5 C5 103.8(3) . . ?
C10 N5 Fe1 107.5(3) . . ?
C13 N5 Fe1 119.3(3) . . ?
C5 N5 Fe1 107.8(2) . . ?
N2 C1 C21 121.2(5) . . ?
N2 C1 H1 119.4 . . ?
C21 C1 H1 119.4 . . ?
N3 C2 C5 109.2(3) . . ?
N3 C2 C8 106.3(3) . . ?
C5 C2 C8 112.7(4) . . ?
N3 C2 H2 109.5 . . ?
C5 C2 H2 109.5 . . ?
C8 C2 H2 109.5 . . ?
N1 C3 C18 120.6(4) . . ?
N1 C3 C4 113.1(4) . . ?
C18 C3 C4 126.4(4) . . ?
N2 C4 C14 121.5(4) . . ?
N2 C4 C3 113.6(4) . . ?
C14 C4 C3 124.9(4) . . ?
N5 C5 C2 108.2(3) . . ?
N5 C5 C22 105.4(3) . . ?
C2 C5 C22 112.3(4) . . ?
N5 C5 H5 110.3 . . ?
C2 C5 H5 110.3 . . ?
C22 C5 H5 110.3 . . ?
N1 C6 C20 120.3(4) . . ?
N1 C6 C7 113.3(4) . . ?
C20 C6 C7 126.2(4) . . ?
C6 C7 N3 108.6(3) . . ?
C6 C7 H7A 110.0 . . ?
N3 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
N3 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C19 C8 C2 105.4(4) . . ?
C19 C8 H8A 110.7 . . ?
C2 C8 H8A 110.7 . . ?
C19 C8 H8B 110.7 . . ?
C2 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
N4 C9 C12 121.9(5) . . ?
N4 C9 C10 115.3(4) . . ?
C12 C9 C10 122.7(4) . . ?
N5 C10 C9 109.7(4) . . ?
N5 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
N5 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N3 C11 C19 104.7(4) . . ?
N3 C11 H11A 110.8 . . ?
C19 C11 H11A 110.8 . . ?
N3 C11 H11B 110.8 . . ?
C19 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C23 C12 C9 118.1(5) . . ?
C23 C12 H12 120.9 . . ?
C9 C12 H12 120.9 . . ?
N5 C13 C16 105.4(4) . . ?
N5 C13 H13A 110.7 . . ?
C16 C13 H13A 110.7 . . ?
N5 C13 H13B 110.7 . . ?
C16 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C4 C14 C17 119.5(5) . . ?
C4 C14 H14 120.3 . . ?
C17 C14 H14 120.3 . . ?
C18 C15 C20 121.1(4) . . ?
C18 C15 H15 119.5 . . ?
C20 C15 H15 119.5 . . ?
C22 C16 C13 105.1(4) . . ?
C22 C16 H16A 110.7 . . ?
C13 C16 H16A 110.7 . . ?
C22 C16 H16B 110.7 . . ?
C13 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
C21 C17 C14 118.5(4) . . ?
C21 C17 H17 120.8 . . ?
C14 C17 H17 120.8 . . ?
C15 C18 C3 117.9(4) . . ?
C15 C18 H18 121.1 . . ?
C3 C18 H18 121.1 . . ?
C11 C19 C8 104.6(4) . . ?
C11 C19 H19A 110.8 . . ?
C8 C19 H19A 110.8 . . ?
C11 C19 H19B 110.8 . . ?
C8 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
C15 C20 C6 118.1(4) . . ?
C15 C20 H20 120.9 . . ?
C6 C20 H20 120.9 . . ?
C17 C21 C1 120.5(5) . . ?
C17 C21 H21 119.7 . . ?
C1 C21 H21 119.7 . . ?
C5 C22 C16 106.3(4) . . ?
C5 C22 H22A 110.5 . . ?
C16 C22 H22A 110.5 . . ?
C5 C22 H22B 110.5 . . ?
C16 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
C12 C23 C24 119.9(5) . . ?
C12 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.1(5) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N4 C25 C24 121.5(5) . . ?
N4 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?

_refine_diff_density_max         1.003
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.087

