# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RuFe_batch2_150K
_database_code_depnum_ccdc_archive 'CCDC 2071442'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2020-06-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H48 Fe0.659 N24 Ru0.341, 2(B1 F4)'
_chemical_formula_sum            'C24 H48 B2 F8 Fe0.66 N24 Ru0.34'
_chemical_formula_weight         917.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   10.8269(5)
_cell_length_b                   10.8269(5)
_cell_length_c                   32.0261(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3251.2(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2929
_cell_measurement_temperature    149.7(5)
_cell_measurement_theta_max      26.1410
_cell_measurement_theta_min      3.7540
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1422
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.1374
-2 2 -1 0.1880
0 2 1 0.1809
0 -2 -1 0.1447
0 0 -1 0.0657
-2 3 -1 0.1982
0 0 1 0.0010
2 -2 1 0.1161
1 0 1 0.1835

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.067
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9892 -0.0509 -0.9295 -0.0114 0.0220 0.0755
-2.0518 1.9658 -1.1955 0.0211 -0.0996 0.1157
-0.0735 2.0676 0.6635 0.0438 -0.1435 -0.0352
0.0735 -2.0676 -0.6635 -0.0438 0.1435 0.0352
0.0023 -0.0155 -1.0004 0.0195 0.0076 0.0072
-2.0873 2.9918 -1.3640 0.0527 -0.1675 0.1017
-0.0023 0.0155 1.0004 -0.0195 -0.0076 -0.0072
2.0518 -1.9658 1.1955 -0.0211 0.0996 -0.1157
0.9892 0.0509 0.9295 0.0114 -0.0220 -0.0755

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            7751
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.149
_diffrn_reflns_theta_min         3.764
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.7(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  90.00   1.00    5.07    --   11.70  77.00  30.00  108
  2  ω    -10.00  91.00   1.00    5.07    --   11.70  77.00 -90.00  101
  3  ω    -15.00  90.00   1.00    5.07    --   11.70  77.00 150.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0286931000
_diffrn_orient_matrix_UB_12      0.0285864000
_diffrn_orient_matrix_UB_13      -0.0198732000
_diffrn_orient_matrix_UB_21      -0.0125529000
_diffrn_orient_matrix_UB_22      -0.0677516000
_diffrn_orient_matrix_UB_23      -0.0065858000
_diffrn_orient_matrix_UB_31      -0.0687477000
_diffrn_orient_matrix_UB_32      -0.0172019000
_diffrn_orient_matrix_UB_33      -0.0070914000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1347
_reflns_number_total             1568
_reflns_odcompleteness_completeness 96.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+7.7817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1222
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Ru1) = Uanis(Fe1)
3. Others
 Sof(Fe1)=0.16667*(1-FVAR(2))
 Sof(Ru1)=0.16667*FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.666667 0.333333 0.333333 0.0242(3) Uani 0.341(8) 6 d S T P A 1
N4 N 0.3625(2) 0.3892(2) 0.26535(7) 0.0308(5) Uani 1 1 d . . . . .
N1 N 0.5363(2) 0.3827(2) 0.29537(6) 0.0284(5) Uani 1 1 d . . . . .
F1 F 0.3852(3) 0.5824(3) 0.33406(8) 0.0876(9) Uani 1 1 d . . . . .
N3 N 0.4830(2) 0.4993(2) 0.25060(8) 0.0397(6) Uani 1 1 d . . . . .
N2 N 0.5880(2) 0.4960(2) 0.26865(7) 0.0383(6) Uani 1 1 d . . . . .
C1 C 0.3967(3) 0.3197(3) 0.29247(8) 0.0291(6) Uani 1 1 d . . . . .
H1 H 0.330884 0.237225 0.307552 0.035 Uiso 1 1 calc R U . . .
F2 F 0.333333 0.666667 0.38887(12) 0.1021(16) Uani 1 3 d S T P . .
C2 C 0.2217(3) 0.3659(3) 0.25313(9) 0.0389(7) Uani 1 1 d . . . . .
H2A H 0.214301 0.450350 0.261092 0.047 Uiso 1 1 calc R U . . .
H2B H 0.146953 0.282569 0.268473 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1959(3) 0.3405(4) 0.20690(9) 0.0472(8) Uani 1 1 d . . . . .
H3A H 0.099405 0.323925 0.200379 0.057 Uiso 1 1 calc R U . . .
H3B H 0.265718 0.427435 0.191802 0.057 Uiso 1 1 calc R U . . .
B1 B 0.333333 0.666667 0.34606(16) 0.0319(11) Uani 1 3 d S T P . .
C4 C 0.2077(4) 0.2166(4) 0.19128(11) 0.0610(9) Uani 1 1 d . . . . .
H4A H 0.177221 0.197971 0.162035 0.091 Uiso 1 1 calc R U . . .
H4B H 0.146611 0.132053 0.208120 0.091 Uiso 1 1 calc R U . . .
H4C H 0.306920 0.238554 0.193464 0.091 Uiso 1 1 calc R U . . .
Fe1 Fe 0.666667 0.333333 0.333333 0.0242(3) Uani 0.659(8) 6 d S T P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.123(2) 2_655 ?
Ru1 N1 2.123(2) 16_655 ?
Ru1 N1 2.123(2) 3_665 ?
Ru1 N1 2.123(2) 17 ?
Ru1 N1 2.123(2) 18_545 ?
Ru1 N1 2.123(2) . ?
N4 N3 1.338(3) . ?
N4 C1 1.317(3) . ?
N4 C2 1.469(3) . ?
N1 N2 1.365(3) . ?
N1 C1 1.315(3) . ?
N1 Fe1 2.123(2) . ?
F1 B1 1.345(2) . ?
N3 N2 1.292(3) . ?
C1 H1 0.9500 . ?
F2 B1 1.371(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.506(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.495(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N1 90.47(8) 2_655 3_665 ?
N1 Ru1 N1 180.0 3_665 18_545 ?
N1 Ru1 N1 180.0 2_655 17 ?
N1 Ru1 N1 90.47(8) 18_545 17 ?
N1 Ru1 N1 90.47(8) 16_655 18_545 ?
N1 Ru1 N1 89.53(8) 18_545 . ?
N1 Ru1 N1 90.47(8) 2_655 . ?
N1 Ru1 N1 89.53(8) 2_655 16_655 ?
N1 Ru1 N1 180.0 16_655 . ?
N1 Ru1 N1 90.47(8) 3_665 . ?
N1 Ru1 N1 89.53(8) 17 . ?
N1 Ru1 N1 89.53(8) 3_665 16_655 ?
N1 Ru1 N1 89.53(8) 3_665 17 ?
N1 Ru1 N1 90.47(8) 16_655 17 ?
N1 Ru1 N1 89.53(8) 2_655 18_545 ?
N3 N4 C2 121.6(2) . . ?
C1 N4 N3 108.3(2) . . ?
C1 N4 C2 129.9(2) . . ?
N2 N1 Ru1 124.05(15) . . ?
N2 N1 Fe1 124.05(15) . . ?
C1 N1 Ru1 130.30(17) . . ?
C1 N1 N2 105.6(2) . . ?
C1 N1 Fe1 130.30(17) . . ?
N2 N3 N4 107.2(2) . . ?
N3 N2 N1 109.6(2) . . ?
N4 C1 H1 125.4 . . ?
N1 C1 N4 109.2(2) . . ?
N1 C1 H1 125.4 . . ?
N4 C2 H2A 109.2 . . ?
N4 C2 H2B 109.2 . . ?
N4 C2 C3 112.0(2) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.7(3) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
F1 B1 F1 112.2(2) 3_565 . ?
F1 B1 F1 112.2(2) 3_565 2_665 ?
F1 B1 F1 112.2(2) 2_665 . ?
F1 B1 F2 106.6(2) 2_665 . ?
F1 B1 F2 106.6(2) . . ?
F1 B1 F2 106.6(2) 3_565 . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 Fe1 N1 90.47(8) 16_655 17 ?
N1 Fe1 N1 180.0 16_655 . ?
N1 Fe1 N1 89.53(8) 3_665 17 ?
N1 Fe1 N1 90.47(8) 2_655 . ?
N1 Fe1 N1 89.53(8) 17 . ?
N1 Fe1 N1 89.53(8) 2_655 16_655 ?
N1 Fe1 N1 90.47(8) 18_545 17 ?
N1 Fe1 N1 89.53(8) 3_665 16_655 ?
N1 Fe1 N1 90.47(8) 2_655 3_665 ?
N1 Fe1 N1 89.53(8) 2_655 18_545 ?
N1 Fe1 N1 90.47(8) 3_665 . ?
N1 Fe1 N1 180.0 3_665 18_545 ?
N1 Fe1 N1 180.0 2_655 17 ?
N1 Fe1 N1 90.47(8) 16_655 18_545 ?
N1 Fe1 N1 89.53(8) 18_545 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 N2 N3 -178.80(17) . . . . ?
Ru1 N1 C1 N4 178.65(16) . . . . ?
N4 N3 N2 N1 0.2(3) . . . . ?
N4 C2 C3 C4 57.6(3) . . . . ?
N3 N4 C1 N1 -0.1(3) . . . . ?
N3 N4 C2 C3 61.9(3) . . . . ?
N2 N1 C1 N4 0.2(3) . . . . ?
C1 N4 N3 N2 0.0(3) . . . . ?
C1 N4 C2 C3 -122.5(3) . . . . ?
C1 N1 N2 N3 -0.3(3) . . . . ?
C2 N4 N3 N2 176.4(2) . . . . ?
C2 N4 C1 N1 -176.1(2) . . . . ?
Fe1 N1 N2 N3 -178.80(17) . . . . ?
Fe1 N1 C1 N4 178.65(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.789
_oxdiff_exptl_absorpt_empirical_full_min 0.630
####################################################################### 
# 
# 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_RuFe_batch2_80K_quenched
_database_code_depnum_ccdc_archive 'CCDC 2071444'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2020-06-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H48 Fe0.661 N24 Ru0.339, 2(B1 F4)'
_chemical_formula_sum            'C24 H48 B2 F8 Fe0.66 N24 Ru0.34'
_chemical_formula_weight         917.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H24 B1 F4 Fe0.331 N12 Ru0.169'
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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   10.7344(4)
_cell_length_b                   10.7344(4)
_cell_length_c                   32.0067(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3193.9(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3885
_cell_measurement_temperature    80.0(6)
_cell_measurement_theta_max      27.8700
_cell_measurement_theta_min      3.7820
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1422
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.1374
3 -1 -1 0.1982
2 0 -1 0.1880
2 -2 1 0.1809
0 -1 1 0.1835
-2 0 1 0.1161
0 0 -1 0.0657
0 0 1 0.0010
-2 2 -1 0.1447

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.067
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0015 1.0005 -0.9899 -0.0114 0.0220 0.0755
2.9982 -0.9977 -0.9985 0.0527 -0.1675 0.1017
1.9979 0.0016 -0.9924 0.0211 -0.0996 0.1157
2.0009 -1.9994 0.9873 0.0438 -0.1435 -0.0352
0.0015 -1.0005 0.9899 0.0114 -0.0220 -0.0755
-1.9979 -0.0016 0.9924 -0.0211 0.0996 -0.1157
-0.0003 0.0009 -0.9996 0.0195 0.0076 0.0072
0.0003 -0.0009 0.9996 -0.0195 -0.0076 -0.0072
-2.0009 1.9994 -0.9873 -0.0438 0.1435 0.0352

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7566
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.063
_diffrn_reflns_theta_min         3.359
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      80.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  90.00   1.00    5.07    --   11.70  77.00  30.00  108
  2  ω    -10.00  91.00   1.00    5.07    --   11.70  77.00 -90.00  101
  3  ω    -15.00  90.00   1.00    5.07    --   11.70  77.00 150.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008708000
_diffrn_orient_matrix_UB_12      -0.0306884000
_diffrn_orient_matrix_UB_13      -0.0195386000
_diffrn_orient_matrix_UB_21      -0.0536073000
_diffrn_orient_matrix_UB_22      0.0143931000
_diffrn_orient_matrix_UB_23      -0.0075851000
_diffrn_orient_matrix_UB_31      0.0543070000
_diffrn_orient_matrix_UB_32      0.0684251000
_diffrn_orient_matrix_UB_33      -0.0071628000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1423
_reflns_number_total             1552
_reflns_odcompleteness_completeness 97.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+6.0739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0640
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Ru1, Fe1}
3. Uiso/Uaniso restraints and constraints
Uanis(Ru1) = Uanis(Fe1)
4. Others
 Sof(Fe1)=0.16667*(1-FVAR(2))
 Sof(Ru1)=0.16667*FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.666667 0.333333 0.333333 0.01025(16) Uani 0.339(5) 6 d S T P A 1
F2 F 0.90545(11) 0.86257(10) 0.33233(3) 0.0329(3) Uani 1 1 d . . . . .
F1 F 1.000000 1.000000 0.27478(5) 0.0364(5) Uani 1 3 d S T P . .
N1 N 0.71485(13) 0.50632(13) 0.36946(4) 0.0135(3) Uani 1 1 d . . . . .
N4 N 0.72150(13) 0.68804(13) 0.39984(4) 0.0150(3) Uani 1 1 d . . . . .
N3 N 0.83549(14) 0.67960(14) 0.41378(4) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.83145(14) 0.56981(14) 0.39551(4) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.64899(16) 0.58186(15) 0.37303(5) 0.0145(3) Uani 1 1 d . . . . .
H1 H 0.565561 0.563545 0.359044 0.017 Uiso 1 1 calc R U . . .
C2 C 0.69873(18) 0.80754(16) 0.41189(5) 0.0192(4) Uani 1 1 d . . . . .
H2A H 0.613495 0.796343 0.397939 0.023 Uiso 1 1 calc R U . . .
H2B H 0.780158 0.897574 0.402640 0.023 Uiso 1 1 calc R U . . .
C3 C 0.68094(19) 0.81364(18) 0.45867(5) 0.0227(4) Uani 1 1 d . . . . .
H3A H 0.666211 0.893718 0.465008 0.027 Uiso 1 1 calc R U . . .
H3B H 0.768908 0.831416 0.472400 0.027 Uiso 1 1 calc R U . . .
B1 B 1.000000 1.000000 0.31812(10) 0.0172(6) Uani 1 3 d S T P . .
C4 C 0.5560(2) 0.6766(2) 0.47621(6) 0.0295(4) Uani 1 1 d . . . . .
H4A H 0.469071 0.656109 0.461962 0.044 Uiso 1 1 calc R U . . .
H4B H 0.546051 0.688877 0.505499 0.044 Uiso 1 1 calc R U . . .
H4C H 0.573868 0.598281 0.472253 0.044 Uiso 1 1 calc R U . . .
Fe1 Fe 0.666667 0.333333 0.333333 0.01025(16) Uani 0.661(5) 6 d S T P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.0229(12) 16_655 ?
Ru1 N1 2.0228(12) 18_545 ?
Ru1 N1 2.0229(12) 17 ?
Ru1 N1 2.0228(12) 2_655 ?
Ru1 N1 2.0228(12) 3_665 ?
Ru1 N1 2.0228(12) . ?
F2 B1 1.3842(14) . ?
F1 B1 1.387(4) . ?
N1 N2 1.3688(17) . ?
N1 C1 1.3205(19) . ?
N1 Fe1 2.0228(12) . ?
N4 N3 1.3474(18) . ?
N4 C1 1.3245(19) . ?
N4 C2 1.4722(19) . ?
N3 N2 1.2968(18) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.515(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.518(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
N1 Ru1 N1 90.57(5) 16_655 17 ?
N1 Ru1 N1 89.43(5) 17 3_665 ?
N1 Ru1 N1 89.43(5) 16_655 2_655 ?
N1 Ru1 N1 90.57(5) 3_665 2_655 ?
N1 Ru1 N1 180.0 18_545 3_665 ?
N1 Ru1 N1 90.57(5) 3_665 . ?
N1 Ru1 N1 180.0 16_655 . ?
N1 Ru1 N1 90.57(5) 16_655 18_545 ?
N1 Ru1 N1 89.43(5) 18_545 . ?
N1 Ru1 N1 89.43(5) 17 . ?
N1 Ru1 N1 90.57(5) 2_655 . ?
N1 Ru1 N1 90.57(5) 17 18_545 ?
N1 Ru1 N1 89.43(5) 18_545 2_655 ?
N1 Ru1 N1 180.0 17 2_655 ?
N1 Ru1 N1 89.43(5) 16_655 3_665 ?
N2 N1 Ru1 123.76(9) . . ?
N2 N1 Fe1 123.76(9) . . ?
C1 N1 Ru1 130.06(10) . . ?
C1 N1 N2 106.17(12) . . ?
C1 N1 Fe1 130.06(10) . . ?
N3 N4 C2 121.59(12) . . ?
C1 N4 N3 108.63(12) . . ?
C1 N4 C2 129.60(13) . . ?
N2 N3 N4 107.03(12) . . ?
N3 N2 N1 109.51(12) . . ?
N1 C1 N4 108.65(13) . . ?
N1 C1 H1 125.7 . . ?
N4 C1 H1 125.7 . . ?
N4 C2 H2A 109.2 . . ?
N4 C2 H2B 109.2 . . ?
N4 C2 C3 112.08(13) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C2 C3 C4 113.14(14) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
F2 B1 F2 109.75(13) 2_765 . ?
F2 B1 F2 109.76(13) 2_765 3_675 ?
F2 B1 F2 109.76(13) 3_675 . ?
F2 B1 F1 109.18(13) 3_675 . ?
F2 B1 F1 109.19(13) . . ?
F2 B1 F1 109.18(13) 2_765 . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 Fe1 N1 89.43(5) 18_545 2_655 ?
N1 Fe1 N1 89.43(5) 18_545 . ?
N1 Fe1 N1 180.0 17 2_655 ?
N1 Fe1 N1 180.0 16_655 . ?
N1 Fe1 N1 90.57(5) 2_655 . ?
N1 Fe1 N1 90.57(5) 16_655 18_545 ?
N1 Fe1 N1 90.57(5) 3_665 2_655 ?
N1 Fe1 N1 90.57(5) 17 18_545 ?
N1 Fe1 N1 90.57(5) 16_655 17 ?
N1 Fe1 N1 89.43(5) 16_655 3_665 ?
N1 Fe1 N1 89.43(5) 17 . ?
N1 Fe1 N1 89.43(5) 17 3_665 ?
N1 Fe1 N1 89.43(5) 16_655 2_655 ?
N1 Fe1 N1 180.0 18_545 3_665 ?
N1 Fe1 N1 90.57(5) 3_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 N2 N3 178.64(10) . . . . ?
Ru1 N1 C1 N4 -178.51(10) . . . . ?
N4 N3 N2 N1 0.15(16) . . . . ?
N4 C2 C3 C4 -58.61(19) . . . . ?
N3 N4 C1 N1 -0.29(17) . . . . ?
N3 N4 C2 C3 -60.97(19) . . . . ?
N2 N1 C1 N4 0.37(16) . . . . ?
C1 N1 N2 N3 -0.33(16) . . . . ?
C1 N4 N3 N2 0.08(17) . . . . ?
C1 N4 C2 C3 124.59(17) . . . . ?
C2 N4 N3 N2 -175.40(13) . . . . ?
C2 N4 C1 N1 174.71(14) . . . . ?
Fe1 N1 N2 N3 178.64(10) . . . . ?
Fe1 N1 C1 N4 -178.51(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.632
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# 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_RuFe_batch1_150K
_database_code_depnum_ccdc_archive 'CCDC 2071445'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2020-07-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H48 N24 Ru1, 2(B1 F4)'
_chemical_formula_sum            'C24 H48 B2 F8 N24 Ru'
_chemical_formula_weight         947.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   10.79309(13)
_cell_length_b                   10.79309(13)
_cell_length_c                   32.1264(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3241.04(9)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    7393
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      74.0320
_cell_measurement_theta_min      4.0890
_shelx_estimated_absorpt_T_max   0.479
_shelx_estimated_absorpt_T_min   0.344
_exptl_absorpt_coefficient_mu    3.694
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1458
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1021
-1 0 1 0.1256
1 0 -1 0.1256
0 -1 -1 0.1291
0 -1 1 0.1642
0 1 -1 0.2093
-1 0 -1 0.1035
-1 1 0 0.1579
1 -1 -1 0.1124
0 1 1 0.1801
0 -1 -2 0.1013
0 1 2 0.1655
2 -2 1 0.1304
1 0 1 0.1360
0 0 1 0.1322

_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.234
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0078 -0.0018 -1.0087 0.0407 -0.0174 -0.0195
-1.0020 -0.0095 0.9274 -0.0878 -0.1358 0.0577
1.0020 0.0095 -0.9274 0.0878 0.1358 -0.0577
0.0192 -1.0079 -1.0304 0.0825 -0.0825 0.1262
0.0036 -1.0044 0.9870 0.0010 -0.0476 0.1651
-0.0036 1.0044 -0.9870 -0.0010 0.0476 -0.1651
-0.9864 -0.0131 -1.0900 -0.0064 -0.1707 0.0188
-1.0056 0.9948 -0.0596 -0.0888 -0.0882 -0.1074
1.0133 -0.9966 -0.9491 0.1296 0.0708 0.0879
-0.0192 1.0079 1.0304 -0.0825 0.0825 -0.1262
0.0270 -1.0097 -2.0391 0.1232 -0.0999 0.1067
-0.0270 1.0097 2.0391 -0.1232 0.0999 -0.1067
2.0033 -1.9879 1.1279 0.1370 0.1938 0.2343
0.9864 0.0131 1.0900 0.0064 0.1707 -0.0188
-0.0078 0.0018 1.0087 -0.0407 0.0174 0.0195

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            8246
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.287
_diffrn_reflns_theta_min         4.128
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -13.00   0.50    0.25    --  -52.43 125.00-180.00   68
  2  ω     35.00  75.00   0.50    0.25    --   68.73-125.00-180.00   80
  3  ω     38.00  65.00   0.50    0.25    --   68.73-108.00  22.00   54
  4  ω     45.00 111.00   0.50    0.25    --   69.88  15.00  60.00  132
  5  ω     78.00 103.00   0.50    0.25    --   72.00  80.00  34.57   50
  6  ω     75.00 108.00   0.50    0.25    --   75.25 155.00 -41.85   66
  7  ω     71.00  97.00   0.50    0.25    --   75.25  20.00 -56.50   52
  8  ω     92.00 117.00   0.50    0.25    --   75.25  51.00  62.15   50
  9  ω     60.00 113.00   0.50    0.25    --   75.25   8.00  31.21  106
 10  ω     83.00 117.00   0.50    0.25    --   75.25  27.00 153.33   68
 11  ω     63.00  88.00   0.50    0.25    --   75.25  20.00 -19.58   50
 12  ω     58.00  84.00   0.50    0.25    --   75.25  19.00  57.72   52
 13  ω     90.00 115.00   0.50    0.25    --   75.25  19.00  57.72   50
 14  ω     48.00  74.00   0.50    0.25    --   75.25  14.00 130.81   52
 15  ω     39.00  68.00   0.50    0.25    --   75.25-105.00-120.06   58
 16  ω     54.00  79.00   0.50    0.25    --   75.25  15.00 -42.57   50
 17  ω     66.00 116.00   0.50    0.25    --   75.25  15.00-132.61  100
 18  ω     86.00 112.00   0.50    0.25    --   75.25  14.00 130.81   52
 19  ω     35.00  60.00   0.50    0.25    --   75.25 -55.00  64.02   50
 20  ω     79.00 111.00   0.50    0.25    --   75.25   4.00 152.48   64
 21  ω     89.00 114.00   0.50    0.25    --   75.25  58.00 -24.46   50
 22  ω     46.00  89.00   0.50    0.25    --   75.25   4.00 -10.60   86
 23  ω     43.00  68.00   0.50    0.25    --   75.25 -83.00 -69.50   50
 24  ω     56.00  81.00   0.50    0.25    --   75.25-117.00 -68.00   50
 25  ω     47.00  81.00   0.50    0.25    --   75.25-101.00  95.09   68
 26  ω     49.00  92.00   0.50    0.25    --   75.25-150.00-129.90   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0510814000
_diffrn_orient_matrix_UB_12      -0.0400627000
_diffrn_orient_matrix_UB_13      -0.0399082000
_diffrn_orient_matrix_UB_21      0.1518956000
_diffrn_orient_matrix_UB_22      0.0659875000
_diffrn_orient_matrix_UB_23      0.0183181000
_diffrn_orient_matrix_UB_31      -0.0383838000
_diffrn_orient_matrix_UB_32      -0.1455980000
_diffrn_orient_matrix_UB_33      0.0192734000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1474
_reflns_number_total             1479
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+9.1494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0814
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.000000 1.000000 0.500000 0.02197(14) Uani 1 6 d S T P A 2
N1 N 0.87325(18) 0.82376(18) 0.46304(5) 0.0254(4) Uani 1 1 d . . . . .
N4 N 0.70006(19) 0.64368(19) 0.43290(6) 0.0281(4) Uani 1 1 d . . . . .
F1 F 0.2859(2) 0.52994(19) 0.49836(7) 0.0767(7) Uani 1 1 d . . . . .
N2 N 0.9262(2) 0.7610(2) 0.43725(6) 0.0346(4) Uani 1 1 d . . . . .
F2 F 0.333333 0.666667 0.44302(11) 0.0885(12) Uani 1 3 d S T P . .
N3 N 0.8214(2) 0.6523(2) 0.41900(7) 0.0370(5) Uani 1 1 d . . . . .
C1 C 0.7329(2) 0.7480(2) 0.45967(7) 0.0264(4) Uani 1 1 d . . . . .
H1 H 0.666531 0.765727 0.474135 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5581(3) 0.5246(2) 0.42059(8) 0.0358(5) Uani 1 1 d . . . . .
H2A H 0.482734 0.534085 0.435333 0.043 Uiso 1 1 calc R U . . .
H2B H 0.550192 0.432721 0.429115 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5341(3) 0.5225(3) 0.37435(8) 0.0449(6) Uani 1 1 d . . . . .
H3A H 0.605304 0.505504 0.359885 0.054 Uiso 1 1 calc R U . . .
H3B H 0.437929 0.441486 0.367701 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5454(4) 0.6577(4) 0.35797(10) 0.0577(8) Uani 1 1 d . . . . .
H4A H 0.519014 0.645612 0.328449 0.087 Uiso 1 1 calc R U . . .
H4B H 0.643946 0.736536 0.361141 0.087 Uiso 1 1 calc R U . . .
H4C H 0.480631 0.679485 0.373603 0.087 Uiso 1 1 calc R U . . .
B1 B 0.333333 0.666667 0.48687(15) 0.0308(9) Uani 1 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.0730(18) 10_776 ?
Ru1 N1 2.0730(17) 11_566 ?
Ru1 N1 2.0730(17) 2_765 ?
Ru1 N1 2.0730(17) 12_656 ?
Ru1 N1 2.0730(17) 3_675 ?
Ru1 N1 2.0730(17) . ?
N1 N2 1.363(3) . ?
N1 C1 1.318(3) . ?
N4 N3 1.342(3) . ?
N4 C1 1.317(3) . ?
N4 C2 1.479(3) . ?
F1 B1 1.349(2) . ?
N2 N3 1.294(3) . ?
F2 B1 1.409(6) . ?
C1 H1 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.506(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.499(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N1 90.46(7) 10_776 12_656 ?
N1 Ru1 N1 89.54(7) 3_675 11_566 ?
N1 Ru1 N1 90.46(7) 2_765 . ?
N1 Ru1 N1 89.54(7) 10_776 3_675 ?
N1 Ru1 N1 180.0 10_776 . ?
N1 Ru1 N1 180.00(8) 12_656 3_675 ?
N1 Ru1 N1 90.46(7) 12_656 11_566 ?
N1 Ru1 N1 89.54(7) 10_776 2_765 ?
N1 Ru1 N1 180.0 2_765 11_566 ?
N1 Ru1 N1 89.54(7) 12_656 2_765 ?
N1 Ru1 N1 89.55(7) 12_656 . ?
N1 Ru1 N1 90.46(7) 3_675 2_765 ?
N1 Ru1 N1 89.54(7) 11_566 . ?
N1 Ru1 N1 90.46(7) 10_776 11_566 ?
N1 Ru1 N1 90.45(7) 3_675 . ?
N2 N1 Ru1 123.76(14) . . ?
C1 N1 Ru1 130.00(15) . . ?
C1 N1 N2 106.22(17) . . ?
N3 N4 C2 121.47(18) . . ?
C1 N4 N3 108.78(18) . . ?
C1 N4 C2 129.57(19) . . ?
N3 N2 N1 109.43(18) . . ?
N2 N3 N4 107.00(18) . . ?
N1 C1 H1 125.7 . . ?
N4 C1 N1 108.58(19) . . ?
N4 C1 H1 125.7 . . ?
N4 C2 H2A 109.2 . . ?
N4 C2 H2B 109.2 . . ?
N4 C2 C3 111.9(2) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.7(2) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F1 B1 F1 112.8(2) 3_565 . ?
F1 B1 F1 112.8(2) 3_565 2_665 ?
F1 B1 F1 112.8(2) 2_665 . ?
F1 B1 F2 105.9(2) 3_565 . ?
F1 B1 F2 105.9(2) . . ?
F1 B1 F2 105.9(2) 2_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 N2 N3 178.74(15) . . . . ?
Ru1 N1 C1 N4 -178.64(14) . . . . ?
N1 N2 N3 N4 -0.1(3) . . . . ?
N4 C2 C3 C4 -58.3(3) . . . . ?
N2 N1 C1 N4 -0.3(2) . . . . ?
N3 N4 C1 N1 0.3(2) . . . . ?
N3 N4 C2 C3 -62.4(3) . . . . ?
C1 N1 N2 N3 0.3(2) . . . . ?
C1 N4 N3 N2 -0.1(3) . . . . ?
C1 N4 C2 C3 123.1(3) . . . . ?
C2 N4 N3 N2 -175.6(2) . . . . ?
C2 N4 C1 N1 175.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.184
_oxdiff_exptl_absorpt_empirical_full_min 0.508
####################################################################### 
# 
# 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_RuFe_batch1_80K_quenched
_database_code_depnum_ccdc_archive 'CCDC 2071446'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2020-06-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H48 N24 Ru1, 2(B1 F4)'
_chemical_formula_sum            'C24 H48 B2 F8 N24 Ru'
_chemical_formula_weight         947.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 N24 F8 B2 C24 H48'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   10.77425(13)
_cell_length_b                   10.77425(13)
_cell_length_c                   31.8415(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3201.09(9)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    10564
_cell_measurement_temperature    81(2)
_cell_measurement_theta_max      74.0700
_cell_measurement_theta_min      4.1530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.740
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1458
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1021
0 0 -1 0.1322
-1 0 -1 0.1642
1 0 1 0.2093
0 -1 1 0.1035
0 1 -1 0.1360
1 -1 0 0.1579
-1 0 1 0.1291
1 0 -1 0.1801
0 -1 -1 0.1256
0 1 1 0.1256
-2 2 -1 0.1304
1 0 -2 0.1655
-1 0 2 0.1013
-1 1 1 0.1124

_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.234
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 -0.0004 1.0002 0.0407 -0.0174 -0.0195
-0.0003 0.0004 -1.0002 -0.0407 0.0174 0.0195
-0.9993 0.0009 -1.0003 0.0010 -0.0476 0.1651
0.9993 -0.0009 1.0003 -0.0010 0.0476 -0.1651
0.0004 -0.9987 0.9995 -0.0064 -0.1707 0.0188
-0.0004 0.9987 -0.9995 0.0064 0.1707 -0.0188
0.9990 -0.9988 -0.0006 -0.0888 -0.0882 -0.1074
-0.9987 0.0000 1.0000 0.0825 -0.0825 0.1262
0.9987 -0.0000 -1.0000 -0.0825 0.0825 -0.1262
-0.0003 -0.9979 -1.0009 -0.0878 -0.1358 0.0577
0.0003 0.9979 1.0009 0.0878 0.1358 -0.0577
-1.9984 1.9979 -0.9991 0.1370 0.1938 0.2343
0.9984 0.0004 -2.0002 -0.1232 0.0999 -0.1067
-0.9984 -0.0004 2.0002 0.1232 -0.0999 0.1067
-0.9987 0.9984 1.0007 0.1296 0.0708 0.0879

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            12059
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.166
_diffrn_reflns_theta_min         4.165
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      81(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -18.00   0.50    0.13    --  -52.43 125.00-180.00   52
  2  ω     37.00  93.00   0.50    0.13    --   68.73-125.00 120.00  112
  3  ω     37.00  67.00   0.50    0.13    --   68.73-125.00-180.00   60
  4  ω     37.00  99.00   0.50    0.13    --   69.88   0.00   0.00  124
  5  ω     49.00  77.00   0.50    0.13    --   75.25-121.00 119.37   56
  6  ω     89.00 114.00   0.50    0.13    --   75.25  53.00  63.52   50
  7  ω     56.00 101.00   0.50    0.13    --   75.25   1.00 -76.41   90
  8  ω     63.00  89.00   0.50    0.13    --   75.25  21.00 108.03   52
  9  ω     45.00  74.00   0.50    0.13    --   75.25-107.00-178.71   58
 10  ω     81.00 118.00   0.50    0.13    --   75.25  19.00 -92.53   74
 11  ω     49.00  76.00   0.50    0.13    --   75.25   6.00 157.58   54
 12  ω     46.00  81.00   0.50    0.13    --   75.25  12.00 104.34   70
 13  ω     67.00  93.00   0.50    0.13    --   75.25 172.00-101.20   52
 14  ω     43.00  87.00   0.50    0.13    --   75.25-111.00-104.07   88
 15  ω     56.00  81.00   0.50    0.13    --   75.25   8.00  -4.75   50
 16  ω     63.00  88.00   0.50    0.13    --   75.25-107.00 -15.59   50
 17  ω     66.00  96.00   0.50    0.13    --   75.25  21.00  54.03   60
 18  ω     89.00 114.00   0.50    0.13    --   75.25  11.00-165.37   50
 19  ω     63.00  98.00   0.50    0.13    --   75.25  21.00 155.88   70
 20  ω     47.00  72.00   0.50    0.13    --   75.25 -89.00  35.65   50
 21  ω     52.00 111.00   0.50    0.13    --   75.25  13.00  14.48  118
 22  ω     48.00  73.00   0.50    0.13    --   75.25  12.00 141.20   50
 23  ω     72.00 100.00   0.50    0.13    --   75.25-143.00 -89.43   56
 24  ω     86.00 112.00   0.50    0.13    --   75.25   6.00 157.58   52
 25  ω     52.00 105.00   0.50    0.13    --   75.25-153.00 130.77  106
 26  ω     32.00  57.00   0.50    0.13    --   24.00  74.00 173.51   50
 27  ω    -41.00 -13.00   0.50    0.13    --  -52.43 125.00  60.00   56
 28  ω    -66.00 -23.00   0.50    0.13    --  -52.43   0.00  90.00   86
 29  ω    -77.00 -41.00   0.50    0.13    --  -52.43 125.00 -30.00   72
 30  ω    -49.00 -24.00   0.50    0.13    --  -52.43 -15.00-120.00   50
 31  ω    -85.00 -54.00   0.50    0.13    --  -52.43 -15.00-120.00   62
 32  ω     40.00  66.00   0.50    0.13    --   68.73-125.00 -90.00   52
 33  ω     36.00  62.00   0.50    0.13    --   69.88-125.00-150.00   52
 34  ω     63.00  95.00   0.50    0.13    --   69.88-125.00-150.00   64
 35  ω     39.00  68.00   0.50    0.13    --   69.88   0.00-120.00   58
 36  ω     62.00  95.00   0.50    0.13    --   69.88-125.00 -90.00   66
 37  ω     34.00  65.00   0.50    0.13    --   69.88-125.00-120.00   62
 38  ω     45.00  95.00   0.50    0.13    --   69.88-125.00   0.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0417837000
_diffrn_orient_matrix_UB_12      0.0471348000
_diffrn_orient_matrix_UB_13      0.0407492000
_diffrn_orient_matrix_UB_21      0.0652001000
_diffrn_orient_matrix_UB_22      0.1535220000
_diffrn_orient_matrix_UB_23      -0.0173657000
_diffrn_orient_matrix_UB_31      -0.1457994000
_diffrn_orient_matrix_UB_32      -0.0382999000
_diffrn_orient_matrix_UB_33      -0.0194487000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1459
_reflns_number_total             1460
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;


 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+10.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0589
_refine_special_details          
;
The sample was selected from a batch which was made with 10 percent Fe.
However, when using a mixed site, the occupancy for Fe refined to 
values from less than 5 percent to negative. The site
was therefore fixed to be a pure Ru site, which is in conformity
 from what was observed by absorptiuon spectroscopy for this batch.
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.666667 0.333333 0.333333 0.01342(10) Uani 1 6 d S T P A 3
F2 F 0.90506(13) 0.86296(12) 0.33253(4) 0.0333(3) Uani 1 1 d . . . . .
F1 F 1.000000 1.000000 0.27464(6) 0.0360(5) Uani 1 3 d S T P . .
N1 N 0.71456(15) 0.50934(15) 0.37043(4) 0.0159(3) Uani 1 1 d . . . . .
N4 N 0.71991(15) 0.69029(15) 0.40045(5) 0.0170(3) Uani 1 1 d . . . . .
N2 N 0.83140(16) 0.57445(16) 0.39620(5) 0.0207(3) Uani 1 1 d . . . . .
N3 N 0.83480(16) 0.68393(16) 0.41430(5) 0.0209(3) Uani 1 1 d . . . . .
C1 C 0.64774(18) 0.58388(18) 0.37388(5) 0.0166(3) Uani 1 1 d . . . . .
H1 H 0.562297 0.564134 0.359636 0.020 Uiso 1 1 calc R U . . .
C3 C 0.6775(2) 0.8148(2) 0.45936(6) 0.0238(4) Uani 1 1 d . . . . .
H3A H 0.660916 0.895257 0.465796 0.029 Uiso 1 1 calc R U . . .
H3B H 0.766980 0.833996 0.473654 0.029 Uiso 1 1 calc R U . . .
C2 C 0.6967(2) 0.80949(19) 0.41234(6) 0.0204(4) Uani 1 1 d . . . . .
H2A H 0.610377 0.798118 0.397788 0.024 Uiso 1 1 calc R U . . .
H2B H 0.779706 0.901175 0.403047 0.024 Uiso 1 1 calc R U . . .
B1 B 1.000000 1.000000 0.31890(12) 0.0176(7) Uani 1 3 d S T P . .
C4 C 0.5535(2) 0.6769(2) 0.47672(6) 0.0288(4) Uani 1 1 d . . . . .
H4A H 0.465216 0.654673 0.461766 0.043 Uiso 1 1 calc R U . . .
H4B H 0.541846 0.688835 0.506708 0.043 Uiso 1 1 calc R U . . .
H4C H 0.573431 0.598304 0.472856 0.043 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 N1 2.0687(14) 16_655 ?
Ru1 N1 2.0686(14) . ?
Ru1 N1 2.0686(14) 3_665 ?
Ru1 N1 2.0687(14) 17 ?
Ru1 N1 2.0686(14) 18_545 ?
Ru1 N1 2.0686(14) 2_655 ?
F2 B1 1.3800(16) . ?
F1 B1 1.409(4) . ?
N1 N2 1.366(2) . ?
N1 C1 1.324(2) . ?
N4 N3 1.348(2) . ?
N4 C1 1.320(2) . ?
N4 C2 1.476(2) . ?
N2 N3 1.297(2) . ?
C1 H1 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.516(2) . ?
C3 C4 1.521(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N1 90.62(5) 16_655 17 ?
N1 Ru1 N1 89.38(5) 18_545 2_655 ?
N1 Ru1 N1 90.62(5) 3_665 . ?
N1 Ru1 N1 90.62(5) 16_655 18_545 ?
N1 Ru1 N1 180.0 16_655 . ?
N1 Ru1 N1 90.62(5) 17 18_545 ?
N1 Ru1 N1 180.0 17 2_655 ?
N1 Ru1 N1 89.38(5) 16_655 3_665 ?
N1 Ru1 N1 90.62(5) 3_665 2_655 ?
N1 Ru1 N1 89.38(5) 17 3_665 ?
N1 Ru1 N1 89.38(5) 17 . ?
N1 Ru1 N1 180.0 18_545 3_665 ?
N1 Ru1 N1 90.62(5) 2_655 . ?
N1 Ru1 N1 89.38(5) 16_655 2_655 ?
N1 Ru1 N1 89.38(5) 18_545 . ?
N2 N1 Ru1 123.85(11) . . ?
C1 N1 Ru1 129.89(12) . . ?
C1 N1 N2 106.24(14) . . ?
N3 N4 C2 121.35(14) . . ?
C1 N4 N3 108.83(14) . . ?
C1 N4 C2 129.61(15) . . ?
N3 N2 N1 109.49(14) . . ?
N2 N3 N4 106.97(14) . . ?
N1 C1 H1 125.8 . . ?
N4 C1 N1 108.48(15) . . ?
N4 C1 H1 125.8 . . ?
H3A C3 H3B 107.8 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C2 C3 C4 113.05(16) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N4 C2 C3 111.82(14) . . ?
N4 C2 H2A 109.3 . . ?
N4 C2 H2B 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
F2 B1 F2 110.59(15) 2_765 3_675 ?
F2 B1 F2 110.59(15) 2_765 . ?
F2 B1 F2 110.59(15) 3_675 . ?
F2 B1 F1 108.32(16) 2_765 . ?
F2 B1 F1 108.32(16) 3_675 . ?
F2 B1 F1 108.33(16) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 N2 N3 178.03(11) . . . . ?
Ru1 N1 C1 N4 -177.93(11) . . . . ?
N1 N2 N3 N4 0.14(19) . . . . ?
N2 N1 C1 N4 0.12(19) . . . . ?
N3 N4 C1 N1 -0.03(19) . . . . ?
N3 N4 C2 C3 -62.3(2) . . . . ?
C1 N1 N2 N3 -0.16(19) . . . . ?
C1 N4 N3 N2 -0.07(19) . . . . ?
C1 N4 C2 C3 123.65(19) . . . . ?
C2 N4 N3 N2 -175.24(15) . . . . ?
C2 N4 C1 N1 174.61(16) . . . . ?
C4 C3 C2 N4 -57.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.919
_oxdiff_exptl_absorpt_empirical_full_min 0.595
####################################################################### 
# 
# 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_RuFe_batch1_80K_tric
_database_code_depnum_ccdc_archive 'CCDC 2071443'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_RuFe_batch1_80K_tric 
;
PROBLEM: Check Calcd Resid. Dens.  0.97A   From Ru1             3.20 eA-3  
RESPONSE: This is probably due to twinning. The crystal undergoes a phase
 transition giving rise to 3-fold twinning and deterioration of the crystal
 quality. Attemps to integrate the twinned data correctly failed at 
 our hands and only the major component was used.
;
# end Validation Reply Form
_audit_creation_date             2020-07-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H48 N24 Ru, 2(B F4)'
_chemical_formula_sum            'C24 H48 B2 F8 N24 Ru'
_chemical_formula_weight         947.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 C24 N24 H48 B2 F8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7827(3)
_cell_length_b                   10.88012(19)
_cell_length_c                   16.3802(3)
_cell_angle_alpha                90.9202(14)
_cell_angle_beta                 99.0617(17)
_cell_angle_gamma                89.4706(17)
_cell_volume                     2073.38(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26080
_cell_measurement_temperature    80.0(5)
_cell_measurement_theta_max      74.2570
_cell_measurement_theta_min      4.0020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.850
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             972
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1447
1 0 2 0.0864
-1 1 2 0.0462
1 1 0 0.0886
-1 -2 2 0.1470
1 2 -2 0.0688
2 -1 -2 0.0743
-2 1 -2 0.1438
-1 -1 -2 0.1406
1 -2 -1 0.1288
0 1 -2 0.1065

_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.162
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0010 -0.9988 0.0028 -0.1326 -0.1166 0.0782
1.0042 -0.0023 1.9949 0.1405 0.1320 0.1568
-0.9967 1.0009 1.9997 -0.1217 0.2246 0.0405
1.0010 0.9988 -0.0028 0.1326 0.1166 -0.0782
-0.9978 -1.9999 2.0006 -0.1248 -0.1012 0.3133
0.9978 1.9999 -2.0006 0.1248 0.1012 -0.3133
1.9974 -1.0024 -2.0022 0.2533 -0.2167 -0.0278
-2.0045 1.0041 -1.9927 -0.2711 -0.0314 -0.2604
-1.0046 -0.9979 -1.9946 -0.1415 -0.2406 -0.0659
0.9981 -2.0016 -1.0006 0.1251 -0.2713 0.1225
-0.0032 1.0011 -1.9978 -0.0078 -0.0154 -0.2350

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47423
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.193
_diffrn_reflns_theta_min         2.732
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      80.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -36.00   0.50    0.25    --  -52.43 -15.00 120.00  104
  2  ω    -79.00 -32.00   0.50    0.25    --  -52.43 -15.00   0.00   94
  3  ω   -102.00 -77.00   0.50    0.25    --  -60.50 -45.00-102.55   50
  4  ω     43.00  74.00   0.50    0.25    --   68.73-125.00 120.00   62
  5  ω     43.00  69.00   0.50    0.25    --   68.73-125.00  60.00   52
  6  ω     35.00  67.00   0.50    0.25    --   68.73-125.00   0.00   64
  7  ω     47.00  97.00   0.50    0.25    --   68.73  15.00  60.00  100
  8  ω     35.00  64.00   0.50    0.25    --   68.73-125.00-150.00   58
  9  ω     40.00  83.00   0.50    0.25    --   68.73  15.00-150.00   86
 10  ω     38.00  95.00   0.50    0.25    --   69.88-125.00 -90.00  114
 11  ω     40.00  95.00   0.50    0.25    --   69.88-125.00-180.00  110
 12  ω     39.00 103.00   0.50    0.25    --   69.88   0.00   0.00  128
 13  ω     56.00  99.00   0.50    0.25    --   69.88   0.00 120.00   86
 14  ω     70.00  95.00   0.50    0.25    --   69.88-125.00 -30.00   50
 15  ω     70.00  95.00   0.50    0.25    --   69.88-125.00  90.00   50
 16  ω     50.00  94.00   0.50    0.25    --   72.00-118.00-154.36   88
 17  ω     39.00  70.00   0.50    0.25    --   75.25-128.00-162.77   62
 18  ω     50.00 101.00   0.50    0.25    --   75.25-126.00  34.88  102
 19  ω     59.00 106.00   0.50    0.25    --   75.25-135.00  76.98   94
 20  ω     70.00  95.00   0.50    0.25    --   75.25-114.00   5.38   50
 21  ω     41.00  67.00   0.50    0.25    --   75.25-123.00  80.61   52
 22  ω     36.00  63.00   0.50    0.25    --   75.25-114.00   5.38   54
 23  ω     66.00  96.00   0.50    0.25    --   75.25-115.00 -16.72   60
 24  ω     74.00  99.00   0.50    0.25    --   75.25-123.00  80.61   50
 25  ω     41.00  93.00   0.50    0.25    --   75.25-113.00-123.42  104
 26  ω     48.00  84.00   0.50    0.25    --   75.25-113.00 165.58   72
 27  ω     45.00  71.00   0.50    0.25    --   75.25 -86.00 109.06   52
 28  ω     48.00  73.00   0.50    0.25    --   75.25 -83.00  -2.30   50
 29  ω     58.00  97.00   0.50    0.25    --   75.25-127.00-158.31   78
 30  ω     79.00 110.00   0.50    0.25    --   75.25  20.00  76.28   62
 31  ω     45.00  71.00   0.50    0.25    --   75.25-120.00  86.84   52
 32  ω     91.00 116.00   0.50    0.25    --   75.25  51.00  80.15   50
 33  ω     36.00  61.00   0.50    0.25    --   75.25 -57.00  -1.27   50
 34  ω     47.00 100.00   0.50    0.25    --   75.25-124.00-143.79  106
 35  ω     40.00  92.00   0.50    0.25    --   75.25-111.00 -52.49  104
 36  ω     38.00  67.00   0.50    0.25    --   75.25-113.00-104.96   58
 37  ω     55.00  99.00   0.50    0.25    --   75.25-122.00 160.89   88
 38  ω     55.00 101.00   0.50    0.25    --   75.25-126.00 170.59   92
 39  ω     72.00  97.00   0.50    0.25    --   75.25-117.00 -70.48   50
 40  ω     88.00 114.00   0.50    0.25    --   75.25  12.00-140.01   52
 41  ω     43.00  68.00   0.50    0.25    --   75.25 -87.00 -15.67   50
 42  ω     37.00 100.00   0.50    0.25    --   75.25-124.00 -86.93  126
 43  ω     44.00  69.00   0.50    0.25    --   75.25 -80.00  14.91   50
 44  ω     44.00  78.00   0.50    0.25    --   75.25   6.00 155.72   68
 45  ω     83.00 111.00   0.50    0.25    --   75.25   6.00 155.72   56
 46  ω     87.00 112.00   0.50    0.25    --   75.25  64.00-177.83   50
 47  ω     42.00  67.00   0.50    0.25    --   75.25 -89.00  36.34   50
 48  ω     56.00  83.00   0.50    0.25    --   75.25 -98.00  80.23   54
 49  ω     36.00  96.00   0.50    0.25    --   75.25-115.00-139.50  120
 50  ω     43.00  74.00   0.50    0.25    --   75.25   3.00 -52.98   62
 51  ω     86.00 112.00   0.50    0.25    --   75.25   3.00 -52.98   52
 52  ω     36.00  71.00   0.50    0.25    --   75.25-113.00-131.72   70
 53  ω     36.00  61.00   0.50    0.25    --   75.25 -55.00-171.02   50
 54  ω     58.00  83.00   0.50    0.25    --   75.25  19.00 165.79   50
 55  ω     49.00  75.00   0.50    0.25    --   75.25   2.00  70.89   52
 56  ω     84.00 111.00   0.50    0.25    --   75.25   2.00  70.89   54
 57  ω     90.00 115.00   0.50    0.25    --   75.25  47.00 -57.23   50
 58  ω     61.00 102.00   0.50    0.25    --   75.25-128.00 -14.04   82
 59  ω     57.00 115.00   0.50    0.25    --   75.25  17.00 -34.34  116
 60  ω     82.00 108.00   0.50    0.25    --   75.25   9.00-172.36   52
 61  ω     56.00 112.00   0.50    0.25    --   75.25  18.00  44.40  112
 62  ω     59.00  85.00   0.50    0.25    --   75.25-115.00 -71.51   52
 63  ω     81.00 106.00   0.50    0.25    --   75.25  79.00 -67.22   50
 64  ω     56.00  81.00   0.50    0.25    --   75.25   9.00-172.36   50
 65  ω     56.00  97.00   0.50    0.25    --   75.25  17.00-162.44   82
 66  ω     91.00 116.00   0.50    0.25    --   75.25  34.00 -82.49   50
 67  ω     74.00 102.00   0.50    0.25    --   75.25-128.00-162.77   56
 68  ω     52.00  97.00   0.50    0.25    --   75.25-118.00 135.29   90
 69  ω     70.00 110.00   0.50    0.25    --   75.25   6.00 -14.64   80
 70  ω     65.00  90.00   0.50    0.25    --   75.25  22.00   6.02   50
 71  ω     73.00  98.00   0.50    0.25    --   75.25-120.00  86.84   50
 72  ω     71.00  96.00   0.50    0.25    --   75.25-116.00-148.60   50
 73  ω     55.00  81.00   0.50    0.25    --   75.25-116.00   0.30   52
 74  ω     54.00 109.00   0.50    0.25    --   75.25  11.00  24.12  110
 75  ω     67.00  92.00   0.50    0.25    --   75.25-112.00 -64.68   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1315294396
_diffrn_orient_matrix_UB_12      0.0009723612
_diffrn_orient_matrix_UB_13      0.0042018326
_diffrn_orient_matrix_UB_21      0.0082923209
_diffrn_orient_matrix_UB_22      0.1086090258
_diffrn_orient_matrix_UB_23      0.0621149503
_diffrn_orient_matrix_UB_31      0.0127203687
_diffrn_orient_matrix_UB_32      -0.0908744037
_diffrn_orient_matrix_UB_33      0.0720866113
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6879
_reflns_number_total             8226
_reflns_odcompleteness_completeness 98.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.949
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1616P)²+2.6108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2277
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,
 H11B), C14(H14A,H14B), C15(H15A,H15B), C18(H18A,H18B), C19(H19A,H19B),
 C22(H22A,H22B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C9(H9), C13(H13), C17(H17), C21(H21)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.74562(2) 0.75723(3) -0.75024(2) 0.02547(17) Uani 1 1 d . . . A 2
N1 N 0.6007(3) 0.6479(3) -0.7751(2) 0.0275(8) Uani 1 1 d . . . . .
N2 N 0.7352(3) 0.7926(4) -0.8748(2) 0.0301(8) Uani 1 1 d . . . . .
N3 N 0.6457(3) 0.9120(3) -0.7376(2) 0.0266(8) Uani 1 1 d . . . . .
N4 N 0.8906(3) 0.8658(3) -0.7262(2) 0.0261(7) Uani 1 1 d . . . . .
N5 N 0.7588(3) 0.7230(4) -0.6249(2) 0.0278(8) Uani 1 1 d . . . . .
N6 N 0.8467(3) 0.6041(4) -0.7620(2) 0.0263(7) Uani 1 1 d . . . . .
N7 N 0.5686(4) 0.5657(4) -0.7216(3) 0.0348(9) Uani 1 1 d . . . . .
N8 N 0.4744(4) 0.5119(4) -0.7551(3) 0.0376(10) Uani 1 1 d . . . . .
N9 N 0.4455(4) 0.5584(4) -0.8304(3) 0.0313(8) Uani 1 1 d . . . . .
N10 N 0.7672(4) 0.7111(4) -0.9311(3) 0.0368(10) Uani 1 1 d . . . . .
N11 N 0.7538(4) 0.7604(4) -1.0037(3) 0.0382(10) Uani 1 1 d . . . . .
N12 N 0.7132(4) 0.8753(4) -0.9942(2) 0.0296(8) Uani 1 1 d . . . . .
N13 N 0.5331(3) 0.9237(4) -0.7743(2) 0.0303(8) Uani 1 1 d . . . . .
N14 N 0.4952(4) 1.0318(4) -0.7584(3) 0.0331(9) Uani 1 1 d . . . . .
N15 N 0.5815(3) 1.0912(4) -0.7108(2) 0.0291(8) Uani 1 1 d . . . . .
N16 N 0.9183(4) 0.9524(4) -0.7788(3) 0.0321(8) Uani 1 1 d . . . . .
N17 N 1.0148(4) 1.0026(4) -0.7483(3) 0.0355(9) Uani 1 1 d . . . . .
N18 N 1.0513(4) 0.9487(4) -0.6758(3) 0.0300(8) Uani 1 1 d . . . . .
N19 N 0.7380(4) 0.8088(4) -0.5676(3) 0.0337(9) Uani 1 1 d . . . . .
N20 N 0.7593(4) 0.7625(4) -0.4941(3) 0.0353(9) Uani 1 1 d . . . . .
N21 N 0.7945(4) 0.6452(4) -0.5039(2) 0.0296(8) Uani 1 1 d . . . . .
N22 N 0.9592(4) 0.5968(4) -0.7249(3) 0.0344(9) Uani 1 1 d . . . . .
N23 N 1.0002(4) 0.4893(4) -0.7372(3) 0.0349(9) Uani 1 1 d . . . . .
N24 N 0.9164(4) 0.4255(4) -0.7844(2) 0.0298(8) Uani 1 1 d . . . . .
C1 C 0.5219(4) 0.6413(4) -0.8427(3) 0.0304(9) Uani 1 1 d . . . . .
H1 H 0.520698 0.688167 -0.891230 0.036 Uiso 1 1 calc R U . . .
C2 C 0.3416(4) 0.5193(5) -0.8874(3) 0.0344(10) Uani 1 1 d . . . . .
H2A H 0.325057 0.432410 -0.876953 0.041 Uiso 1 1 calc R U . . .
H2B H 0.356092 0.524822 -0.945154 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2378(5) 0.5984(5) -0.8767(3) 0.0428(12) Uani 1 1 d . . . . .
H3A H 0.256920 0.686210 -0.880862 0.051 Uiso 1 1 calc R U . . .
H3B H 0.217125 0.585252 -0.821200 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1353(5) 0.5655(5) -0.9432(4) 0.0514(14) Uani 1 1 d . . . . .
H4A H 0.067783 0.613365 -0.933443 0.077 Uiso 1 1 calc R U . . .
H4B H 0.118946 0.477576 -0.940752 0.077 Uiso 1 1 calc R U . . .
H4C H 0.153841 0.584446 -0.997861 0.077 Uiso 1 1 calc R U . . .
C5 C 0.7025(4) 0.8941(4) -0.9167(3) 0.0288(9) Uani 1 1 d . . . . .
H5 H 0.675951 0.967884 -0.893995 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6850(5) 0.9586(5) -1.0652(3) 0.0350(11) Uani 1 1 d . . . . .
H6A H 0.630393 1.022614 -1.051618 0.042 Uiso 1 1 calc R U . . .
H6B H 0.646940 0.911174 -1.113784 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7924(5) 1.0204(5) -1.0869(3) 0.0408(12) Uani 1 1 d . . . . .
H7A H 0.844039 0.956290 -1.104551 0.049 Uiso 1 1 calc R U . . .
H7B H 0.769286 1.075383 -1.134318 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8582(5) 1.0944(5) -1.0160(4) 0.0466(13) Uani 1 1 d . . . . .
H8A H 0.887829 1.039342 -0.970710 0.070 Uiso 1 1 calc R U . . .
H8B H 0.806904 1.155790 -0.996523 0.070 Uiso 1 1 calc R U . . .
H8C H 0.922566 1.136002 -1.034980 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6729(4) 1.0167(4) -0.6988(3) 0.0292(9) Uani 1 1 d . . . . .
H9 H 0.745545 1.036156 -0.667495 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5688(5) 1.2194(4) -0.6823(3) 0.0339(10) Uani 1 1 d . . . . .
H10A H 0.536698 1.270506 -0.730004 0.041 Uiso 1 1 calc R U . . .
H10B H 0.645325 1.252250 -0.658982 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4908(4) 1.2280(5) -0.6175(3) 0.0393(11) Uani 1 1 d . . . . .
H11A H 0.412565 1.202366 -0.642670 0.047 Uiso 1 1 calc R U . . .
H11B H 0.486294 1.314825 -0.599143 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5310(5) 1.1487(5) -0.5418(3) 0.0479(13) Uani 1 1 d . . . . .
H12A H 0.483564 1.167084 -0.499003 0.072 Uiso 1 1 calc R U . . .
H12B H 0.611564 1.166716 -0.520256 0.072 Uiso 1 1 calc R U . . .
H12C H 0.523456 1.061627 -0.557768 0.072 Uiso 1 1 calc R U . . .
C13 C 0.7924(4) 0.6217(4) -0.5830(3) 0.0292(9) Uani 1 1 d . . . . .
H13 H 0.811663 0.545351 -0.606427 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8333(5) 0.5663(5) -0.4326(3) 0.0359(11) Uani 1 1 d . . . . .
H14A H 0.884499 0.614014 -0.390102 0.043 Uiso 1 1 calc R U . . .
H14B H 0.878271 0.496364 -0.450535 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7336(5) 0.5170(5) -0.3947(3) 0.0371(11) Uani 1 1 d . . . . .
H15A H 0.763803 0.462493 -0.348396 0.045 Uiso 1 1 calc R U . . .
H15B H 0.693041 0.586592 -0.371948 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6492(5) 0.4464(5) -0.4568(4) 0.0452(13) Uani 1 1 d . . . . .
H16A H 0.592208 0.407148 -0.428345 0.068 Uiso 1 1 calc R U . . .
H16B H 0.690412 0.383199 -0.484114 0.068 Uiso 1 1 calc R U . . .
H16C H 0.610184 0.502887 -0.498281 0.068 Uiso 1 1 calc R U . . .
C17 C 0.9755(4) 0.8661(4) -0.6623(3) 0.0289(9) Uani 1 1 d . . . . .
H17 H 0.980738 0.815581 -0.615085 0.035 Uiso 1 1 calc R U . . .
C18 C 1.1602(4) 0.9846(5) -0.6231(3) 0.0345(10) Uani 1 1 d . . . . .
H18A H 1.167923 0.940592 -0.570114 0.041 Uiso 1 1 calc R U . . .
H18B H 1.158395 1.073950 -0.610800 0.041 Uiso 1 1 calc R U . . .
C19 C 1.2632(4) 0.9547(5) -0.6657(3) 0.0389(11) Uani 1 1 d . . . . .
H19A H 1.257617 1.003705 -0.716633 0.047 Uiso 1 1 calc R U . . .
H19B H 1.334238 0.979575 -0.628719 0.047 Uiso 1 1 calc R U . . .
C20 C 1.2730(5) 0.8193(5) -0.6885(4) 0.0473(13) Uani 1 1 d . . . . .
H20A H 1.276183 0.769715 -0.638787 0.071 Uiso 1 1 calc R U . . .
H20B H 1.343141 0.805544 -0.712680 0.071 Uiso 1 1 calc R U . . .
H20C H 1.205997 0.795401 -0.728805 0.071 Uiso 1 1 calc R U . . .
C21 C 0.8228(4) 0.4964(4) -0.7986(3) 0.0299(9) Uani 1 1 d . . . . .
H21 H 0.750967 0.473274 -0.829696 0.036 Uiso 1 1 calc R U . . .
C22 C 0.9288(5) 0.2939(4) -0.8045(3) 0.0340(10) Uani 1 1 d . . . . .
H22A H 0.856921 0.265520 -0.839040 0.041 Uiso 1 1 calc R U . . .
H22B H 0.938984 0.246947 -0.752592 0.041 Uiso 1 1 calc R U . . .
C23 C 1.0287(4) 0.2655(5) -0.8499(3) 0.0371(11) Uani 1 1 d . . . . .
H23A H 1.024562 0.321408 -0.897348 0.045 Uiso 1 1 calc R U . . .
H23B H 1.020684 0.180397 -0.872190 0.045 Uiso 1 1 calc R U . . .
C24 C 1.1479(4) 0.2784(5) -0.7961(3) 0.0393(11) Uani 1 1 d . . . . .
H24A H 1.151309 0.227531 -0.746906 0.059 Uiso 1 1 calc R U . . .
H24B H 1.160699 0.364572 -0.779148 0.059 Uiso 1 1 calc R U . . .
H24C H 1.207439 0.251194 -0.828043 0.059 Uiso 1 1 calc R U . . .
F1 F 0.4871(3) 0.2771(4) -0.8801(2) 0.0522(9) Uani 1 1 d . . . . .
F2 F 0.5449(3) 0.2063(3) -0.99766(19) 0.0445(8) Uani 1 1 d . . . . .
F3 F 0.6557(3) 0.1721(3) -0.87235(19) 0.0420(7) Uani 1 1 d . . . . .
F4 F 0.6400(4) 0.3647(4) -0.9259(2) 0.0662(12) Uani 1 1 d . . . . .
B1 B 0.5837(5) 0.2552(5) -0.9188(4) 0.0351(12) Uani 1 1 d . . . . .
F5 F 1.0443(3) 0.7016(3) -0.5059(2) 0.0479(8) Uani 1 1 d . . . . .
F6 F 1.1516(3) 0.6529(3) -0.38189(19) 0.0422(7) Uani 1 1 d . . . . .
F7 F 1.1838(4) 0.8288(4) -0.4467(2) 0.0700(13) Uani 1 1 d . . . . .
F8 F 1.0215(4) 0.8068(4) -0.3905(2) 0.0790(15) Uani 1 1 d . . . . .
B2 B 1.1018(5) 0.7494(5) -0.4313(4) 0.0318(11) 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 N1 2.073(4) . ?
Ru1 N2 2.067(4) . ?
Ru1 N3 2.073(4) . ?
Ru1 N4 2.069(4) . ?
Ru1 N5 2.074(4) . ?
Ru1 N6 2.063(4) . ?
N1 N7 1.359(6) . ?
N1 C1 1.330(6) . ?
N2 N10 1.361(6) . ?
N2 C5 1.331(6) . ?
N3 N13 1.373(5) . ?
N3 C9 1.312(6) . ?
N4 N16 1.363(6) . ?
N4 C17 1.329(6) . ?
N5 N19 1.361(6) . ?
N5 C13 1.331(6) . ?
N6 N22 1.372(5) . ?
N6 C21 1.320(6) . ?
N7 N8 1.298(6) . ?
N8 N9 1.333(6) . ?
N9 C1 1.319(6) . ?
N9 C2 1.480(6) . ?
N10 N11 1.300(6) . ?
N11 N12 1.350(6) . ?
N12 C5 1.309(6) . ?
N12 C6 1.479(6) . ?
N13 N14 1.291(6) . ?
N14 N15 1.343(6) . ?
N15 C9 1.333(6) . ?
N15 C10 1.478(6) . ?
N16 N17 1.290(6) . ?
N17 N18 1.340(6) . ?
N18 C17 1.318(6) . ?
N18 C18 1.480(6) . ?
N19 N20 1.300(6) . ?
N20 N21 1.352(6) . ?
N21 C13 1.313(6) . ?
N21 C14 1.473(6) . ?
N22 N23 1.286(6) . ?
N23 N24 1.345(6) . ?
N24 C21 1.332(6) . ?
N24 C22 1.475(6) . ?
C1 H1 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.534(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.532(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.516(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.510(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.531(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.512(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.524(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.521(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.515(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.542(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F1 B1 1.404(7) . ?
F2 B1 1.400(6) . ?
F3 B1 1.386(6) . ?
F4 B1 1.384(7) . ?
F5 B2 1.395(7) . ?
F6 B2 1.402(6) . ?
F7 B2 1.358(7) . ?
F8 B2 1.381(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N5 90.72(15) . . ?
N2 Ru1 N1 90.22(15) . . ?
N2 Ru1 N3 89.45(15) . . ?
N2 Ru1 N4 89.50(15) . . ?
N2 Ru1 N5 179.04(12) . . ?
N3 Ru1 N1 91.28(15) . . ?
N3 Ru1 N5 90.75(15) . . ?
N4 Ru1 N1 179.62(13) . . ?
N4 Ru1 N3 88.97(15) . . ?
N4 Ru1 N5 89.56(15) . . ?
N6 Ru1 N1 89.32(15) . . ?
N6 Ru1 N2 90.81(15) . . ?
N6 Ru1 N3 179.34(12) . . ?
N6 Ru1 N4 90.43(15) . . ?
N6 Ru1 N5 88.98(15) . . ?
N7 N1 Ru1 124.5(3) . . ?
C1 N1 Ru1 129.5(3) . . ?
C1 N1 N7 106.0(4) . . ?
N10 N2 Ru1 124.1(3) . . ?
C5 N2 Ru1 130.0(3) . . ?
C5 N2 N10 105.9(4) . . ?
N13 N3 Ru1 123.6(3) . . ?
C9 N3 Ru1 130.1(3) . . ?
C9 N3 N13 106.2(4) . . ?
N16 N4 Ru1 123.9(3) . . ?
C17 N4 Ru1 130.2(3) . . ?
C17 N4 N16 105.9(4) . . ?
N19 N5 Ru1 123.9(3) . . ?
C13 N5 Ru1 130.0(3) . . ?
C13 N5 N19 106.1(4) . . ?
N22 N6 Ru1 122.4(3) . . ?
C21 N6 Ru1 131.6(3) . . ?
C21 N6 N22 105.9(4) . . ?
N8 N7 N1 109.7(4) . . ?
N7 N8 N9 106.9(4) . . ?
N8 N9 C2 122.5(4) . . ?
C1 N9 N8 109.3(4) . . ?
C1 N9 C2 128.2(4) . . ?
N11 N10 N2 110.0(4) . . ?
N10 N11 N12 106.3(4) . . ?
N11 N12 C6 121.5(4) . . ?
C5 N12 N11 109.3(4) . . ?
C5 N12 C6 129.2(4) . . ?
N14 N13 N3 109.5(4) . . ?
N13 N14 N15 107.2(4) . . ?
N14 N15 C10 121.8(4) . . ?
C9 N15 N14 108.5(4) . . ?
C9 N15 C10 129.7(4) . . ?
N17 N16 N4 109.8(4) . . ?
N16 N17 N18 107.0(4) . . ?
N17 N18 C18 121.7(4) . . ?
C17 N18 N17 109.1(4) . . ?
C17 N18 C18 129.2(4) . . ?
N20 N19 N5 109.8(4) . . ?
N19 N20 N21 106.5(4) . . ?
N20 N21 C14 121.7(4) . . ?
C13 N21 N20 109.1(4) . . ?
C13 N21 C14 129.2(4) . . ?
N23 N22 N6 110.0(4) . . ?
N22 N23 N24 107.1(4) . . ?
N23 N24 C22 122.3(4) . . ?
C21 N24 N23 108.6(4) . . ?
C21 N24 C22 128.6(4) . . ?
N1 C1 H1 126.0 . . ?
N9 C1 N1 108.0(4) . . ?
N9 C1 H1 126.0 . . ?
N9 C2 H2A 109.3 . . ?
N9 C2 H2B 109.3 . . ?
N9 C2 C3 111.7(4) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C2 C3 C4 110.4(5) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5 125.7 . . ?
N12 C5 N2 108.6(4) . . ?
N12 C5 H5 125.7 . . ?
N12 C6 H6A 109.3 . . ?
N12 C6 H6B 109.3 . . ?
N12 C6 C7 111.8(4) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.2 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.5(5) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 N15 108.6(4) . . ?
N3 C9 H9 125.7 . . ?
N15 C9 H9 125.7 . . ?
N15 C10 H10A 109.3 . . ?
N15 C10 H10B 109.3 . . ?
N15 C10 C11 111.6(4) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C10 C11 C12 113.5(4) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13 125.8 . . ?
N21 C13 N5 108.5(4) . . ?
N21 C13 H13 125.8 . . ?
N21 C14 H14A 109.2 . . ?
N21 C14 H14B 109.2 . . ?
N21 C14 C15 112.2(4) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.3(4) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17 125.9 . . ?
N18 C17 N4 108.2(4) . . ?
N18 C17 H17 125.9 . . ?
N18 C18 H18A 109.4 . . ?
N18 C18 H18B 109.4 . . ?
N18 C18 C19 111.1(4) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.6(4) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 N24 108.4(4) . . ?
N6 C21 H21 125.8 . . ?
N24 C21 H21 125.8 . . ?
N24 C22 H22A 108.8 . . ?
N24 C22 H22B 108.8 . . ?
N24 C22 C23 113.8(4) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C22 C23 C24 114.3(4) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F2 B1 F1 107.6(4) . . ?
F3 B1 F1 108.9(4) . . ?
F3 B1 F2 110.3(4) . . ?
F4 B1 F1 109.7(5) . . ?
F4 B1 F2 109.4(5) . . ?
F4 B1 F3 110.8(5) . . ?
F5 B2 F6 109.4(4) . . ?
F7 B2 F5 109.4(5) . . ?
F7 B2 F6 110.4(4) . . ?
F7 B2 F8 111.7(5) . . ?
F8 B2 F5 107.9(4) . . ?
F8 B2 F6 107.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 N7 N8 179.9(3) . . . . ?
Ru1 N1 C1 N9 179.8(3) . . . . ?
Ru1 N2 N10 N11 -178.2(3) . . . . ?
Ru1 N2 C5 N12 178.1(3) . . . . ?
Ru1 N3 N13 N14 -177.1(3) . . . . ?
Ru1 N3 C9 N15 177.2(3) . . . . ?
Ru1 N4 N16 N17 -178.1(3) . . . . ?
Ru1 N4 C17 N18 177.6(3) . . . . ?
Ru1 N5 N19 N20 -176.5(3) . . . . ?
Ru1 N5 C13 N21 175.7(3) . . . . ?
Ru1 N6 N22 N23 175.6(3) . . . . ?
Ru1 N6 C21 N24 -176.2(3) . . . . ?
N1 N7 N8 N9 0.4(6) . . . . ?
N2 N10 N11 N12 0.2(6) . . . . ?
N3 N13 N14 N15 -0.5(5) . . . . ?
N4 N16 N17 N18 0.4(5) . . . . ?
N5 N19 N20 N21 0.2(5) . . . . ?
N6 N22 N23 N24 1.6(5) . . . . ?
N7 N1 C1 N9 -0.1(5) . . . . ?
N7 N8 N9 C1 -0.4(6) . . . . ?
N7 N8 N9 C2 -179.7(4) . . . . ?
N8 N9 C1 N1 0.3(6) . . . . ?
N8 N9 C2 C3 90.4(6) . . . . ?
N9 C2 C3 C4 173.4(4) . . . . ?
N10 N2 C5 N12 0.4(5) . . . . ?
N10 N11 N12 C5 0.0(6) . . . . ?
N10 N11 N12 C6 -178.6(4) . . . . ?
N11 N12 C5 N2 -0.3(6) . . . . ?
N11 N12 C6 C7 -80.7(6) . . . . ?
N12 C6 C7 C8 -58.2(6) . . . . ?
N13 N3 C9 N15 -0.1(5) . . . . ?
N13 N14 N15 C9 0.4(5) . . . . ?
N13 N14 N15 C10 178.6(4) . . . . ?
N14 N15 C9 N3 -0.2(5) . . . . ?
N14 N15 C10 C11 71.3(6) . . . . ?
N15 C10 C11 C12 57.2(6) . . . . ?
N16 N4 C17 N18 -0.2(5) . . . . ?
N16 N17 N18 C17 -0.6(6) . . . . ?
N16 N17 N18 C18 -179.6(4) . . . . ?
N17 N18 C17 N4 0.5(6) . . . . ?
N17 N18 C18 C19 -64.8(6) . . . . ?
N18 C18 C19 C20 -58.3(6) . . . . ?
N19 N5 C13 N21 -1.3(5) . . . . ?
N19 N20 N21 C13 -1.0(6) . . . . ?
N19 N20 N21 C14 176.1(4) . . . . ?
N20 N21 C13 N5 1.4(6) . . . . ?
N20 N21 C14 C15 77.2(6) . . . . ?
N21 C14 C15 C16 56.9(6) . . . . ?
N22 N6 C21 N24 0.2(5) . . . . ?
N22 N23 N24 C21 -1.5(6) . . . . ?
N22 N23 N24 C22 -174.0(4) . . . . ?
N23 N24 C21 N6 0.8(5) . . . . ?
N23 N24 C22 C23 -59.3(6) . . . . ?
N24 C22 C23 C24 71.3(5) . . . . ?
C1 N1 N7 N8 -0.2(5) . . . . ?
C1 N9 C2 C3 -88.7(6) . . . . ?
C2 N9 C1 N1 179.6(5) . . . . ?
C5 N2 N10 N11 -0.4(6) . . . . ?
C5 N12 C6 C7 101.0(6) . . . . ?
C6 N12 C5 N2 178.2(4) . . . . ?
C9 N3 N13 N14 0.4(5) . . . . ?
C9 N15 C10 C11 -110.9(6) . . . . ?
C10 N15 C9 N3 -178.2(4) . . . . ?
C13 N5 N19 N20 0.7(5) . . . . ?
C13 N21 C14 C15 -106.5(6) . . . . ?
C14 N21 C13 N5 -175.3(4) . . . . ?
C17 N4 N16 N17 -0.1(5) . . . . ?
C17 N18 C18 C19 116.4(5) . . . . ?
C18 N18 C17 N4 179.4(4) . . . . ?
C21 N6 N22 N23 -1.1(5) . . . . ?
C21 N24 C22 C23 129.8(5) . . . . ?
C22 N24 C21 N6 172.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.278
_oxdiff_exptl_absorpt_empirical_full_min 0.552
