# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_cf3rucf3_auto
_database_code_depnum_ccdc_archive 'CCDC 2499129'
loop_
_audit_author_name
_audit_author_address
'Dr. Samya Banerjee'
;Indian Institute of Technology (BHU)
India
;
_audit_update_record             
;
2025-10-30 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H28 F6 N6 Ru, 4(F3 P0.5)'
_chemical_formula_sum            'C44 H28 F18 N6 P2 Ru'
_chemical_formula_weight         1145.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F P Ru'
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'
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'
P P 0.2955 0.4335 '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                   9.00510(10)
_cell_length_b                   11.4959(2)
_cell_length_c                   22.2845(3)
_cell_angle_alpha                86.4600(10)
_cell_angle_beta                 80.5550(10)
_cell_angle_gamma                74.9090(10)
_cell_volume                     2196.74(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27604
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.9640
_cell_measurement_theta_min      3.9590
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.456
_exptl_absorpt_coefficient_mu    4.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40255
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.138
_diffrn_reflns_theta_min         3.984
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00   8.00   0.50    0.59    --  -40.83 103.00 -97.00  170
  2  ω     14.00  78.00   0.50    0.59    --   40.83-103.00 159.00  128
  3  ω   -153.00 -83.00   0.50    2.34    --  -82.50-103.00 159.00  140
  4  ω    -82.00 -12.00   0.50    2.34    --  -82.50 103.00 -97.00  140
  5  ω     25.00 108.00   0.50    2.34    --   96.04-103.00 159.00  166
  6  ω    105.00 167.00   0.50    2.34    --   96.04 103.00 -97.00  124
  7  ω    -48.00  26.00   0.50    0.59    --  -40.83  43.00 -90.00  148
  8  ω    -28.00  31.00   0.50    0.59    --  -40.83  21.00 120.00  118
  9  ω    -97.00 -19.00   0.50    0.59    --  -40.83 138.00  30.00  156
 10  ω    -77.00   8.00   0.50    0.59    --  -40.83 103.00 -97.00  170
 11  ω    -97.00 -19.00   0.50    0.59    --  -40.83 138.00  30.00  156
 12  ω    -24.00  35.00   0.50    0.59    --  -40.83  11.00   0.00  118
 13  ω    -24.00  35.00   0.50    0.59    --  -40.83  11.00-120.00  118
 14  ω   -108.00 -21.00   0.50    0.59    --  -40.83 -54.00 120.00  174
 15  ω    -48.00  26.00   0.50    0.59    --  -40.83  43.00  90.00  148
 16  ω    -27.00  37.00   0.50    0.59    --   40.83 -32.00 -90.00  128
 17  ω     13.00  43.00   0.50    0.59    --   40.83  80.00-166.97   60
 18  ω    -27.00  37.00   0.50    0.59    --   40.83 -32.00 -60.00  128
 19  ω     13.00  43.00   0.50    0.59    --   40.83  81.00 -49.76   60
 20  ω     18.00  78.00   0.50    0.59    --   40.83-104.00  90.00  120
 21  ω     28.00 109.00   0.50    0.59    --   40.83  32.00-120.00  162
 22  ω    -25.00  48.00   0.50    0.59    --   40.83 -43.00   0.00  146
 23  ω   -150.00 -69.00   0.50    2.34    --  -82.50 -33.00 -60.00  162
 24  ω    -47.00 -15.00   0.50    2.34    --  -82.50  42.00-150.00   64
 25  ω   -150.00 -69.00   0.50    2.34    --  -82.50 -33.00 -60.00  162
 26  ω    -47.00 -15.00   0.50    2.34    --  -82.50  42.00  30.00   64
 27  ω    -47.00 -15.00   0.50    2.34    --  -82.50  42.00-120.00   64
 28  ω    -47.00 -15.00   0.50    2.34    --  -82.50  42.00 -60.00   64
 29  ω    -47.00 -15.00   0.50    2.34    --  -82.50  42.00 -30.00   64
 30  ω    -84.00 -18.00   0.50    2.34    --  -82.50 117.00 -30.00  132
 31  ω   -156.00 -58.00   0.50    2.34    --  -82.50 -17.00   0.00  196
 32  ω     32.00 110.00   0.50    2.34    --   96.04-117.00  30.00  156
 33  ω     32.00 110.00   0.50    2.34    --   96.04-117.00  30.00  156
 34  ω     27.00 105.00   0.50    2.34    --   96.04 -77.00-120.00  156
 35  ω    105.00 170.00   0.50    2.34    --   96.04  96.00 -30.00  130
 36  ω     44.00 127.00   0.50    2.34    --   96.04-145.00-180.00  166
 37  ω     79.00 162.00   0.50    2.34    --   96.04  42.00 -60.00  166
 38  ω     29.00  57.00   0.50    2.34    --   96.04 -50.00 120.00   56
 39  ω     79.00 162.00   0.50    2.34    --   96.04  42.00  60.00  166
 40  ω     79.00 162.00   0.50    2.34    --   96.04  42.00  60.00  166
 41  ω     79.00 162.00   0.50    2.34    --   96.04  42.00 -60.00  166
 42  ω     29.00  57.00   0.50    2.34    --   96.04 -50.00 -90.00   56
 43  ω     69.00 165.00   0.50    2.34    --   96.04  77.00 -60.00  192
 44  ω     81.00 164.00   0.50    2.34    --   96.04 145.00  90.00  166
 45  ω     74.00 163.00   0.50    2.34    --   96.04  59.00-120.00  178
 46  ω     28.00  83.00   0.50    2.34    --   96.04 -68.00   0.00  110
 47  ω     99.00 160.00   0.50    2.34    --   96.04 117.00 -60.00  122
 48  ω     82.00 164.00   0.50    2.34    --   96.04  33.00  30.00  164
 49  ω     32.00 110.00   0.50    2.34    --   96.04-117.00 -60.00  156
 50  ω     99.00 160.00   0.50    2.34    --   96.04 117.00 -30.00  122
 51  ω     82.00 164.00   0.50    2.34    --   96.04  33.00  30.00  164
 52  ω     81.00 164.00   0.50    2.34    --   96.04 145.00-180.00  166
 53  ω     32.00 110.00   0.50    2.34    --   96.04-117.00 -60.00  156
 54  ω     81.00 164.00   0.50    2.34    --   96.04 145.00-180.00  166
 55  ω     28.00  83.00   0.50    2.34    --   96.04 -68.00-150.00  110
 56  ω     28.00  68.00   0.50    2.34    --   96.04 -59.00  60.00   80
 57  ω     44.00 127.00   0.50    2.34    --   96.04-145.00  90.00  166
 58  ω     28.00  68.00   0.50    2.34    --   96.04 -59.00 -60.00   80
 59  ω     32.00 110.00   0.50    2.34    --   96.04-117.00 -90.00  156
 60  ω     99.00 160.00   0.50    2.34    --   96.04 117.00-120.00  122
 61  ω     28.00  83.00   0.50    2.34    --   96.04 -68.00 -90.00  110
 62  ω     29.00  57.00   0.50    2.34    --   96.04 -50.00  30.00   56
 63  ω     32.00 110.00   0.50    2.34    --   96.04-117.00 150.00  156
 64  ω     26.00 127.00   0.50    2.34    --   96.04 -87.00-180.00  202
 65  ω    105.00 170.00   0.50    2.34    --   96.04  96.00   0.00  130
 66  ω     28.00  68.00   0.50    2.34    --   96.04 -59.00   0.00   80
 67  ω     44.00 127.00   0.50    2.34    --   96.04-145.00 150.00  166
 68  ω     29.00  57.00   0.50    2.34    --   96.04 -50.00 150.00   56
 69  ω   -108.00 -17.00   0.50    0.59    --  -40.83 -65.00   0.00  182
 70  ω   -108.00 -21.00   0.50    0.59    --  -40.83 -54.00-150.00  174
 71  ω   -108.00 -17.00   0.50    0.59    --  -40.83 -65.00 -60.00  182
 72  ω   -109.00 -14.00   0.50    0.59    --  -40.83 -77.00  90.00  190
 73  ω     14.00  43.00   0.50    0.59    --   40.83  78.00-134.12   58
 74  ω     14.00 110.00   0.50    0.59    --   40.83  77.00  60.00  192
 75  ω     12.00  43.00   0.50    0.59    --   40.83  84.00 -91.50   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0353789000
_diffrn_orient_matrix_UB_12      -0.0772132000
_diffrn_orient_matrix_UB_13      0.0574260000
_diffrn_orient_matrix_UB_21      -0.0140095000
_diffrn_orient_matrix_UB_22      0.1148116000
_diffrn_orient_matrix_UB_23      0.0349711000
_diffrn_orient_matrix_UB_31      -0.1752318000
_diffrn_orient_matrix_UB_32      0.0113354000
_diffrn_orient_matrix_UB_33      0.0198165000
_diffrn_oxdiff_digest_od_ed      
;

;
_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                7219
_reflns_number_total             7924
_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 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         7924
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.097
_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)+(0.0628P)²+6.1893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1536
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 P2_1-F5_1 = P2_1-F11_1 = P2_1-F23_1 = P2_1-F9_1 = P2_1-F21_1 = P2_1-F19_1
 1.65 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
3. Rigid body (RIGU) restrains
 P2_1, F5_1, F9_1, F11_1, F19_1, F21_1, F23_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C13(H13), C15(H15), C17(H17),
 C19(H19), C21(H21), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
;
_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 0.23452(4) 0.44001(3) 0.74236(2) 0.03998(13) Uani 1 1 d . . . . .
F14 F -0.1525(6) 1.0530(4) 1.13305(19) 0.1040(15) Uani 1 1 d . . . . .
F16 F -0.1154(6) 0.8926(4) 1.18731(16) 0.1002(14) Uani 1 1 d . . . . .
F18 F 0.6854(7) 0.1397(5) 0.26875(18) 0.1191(18) Uani 1 1 d . . . . .
F20 F 0.0720(6) 0.9703(5) 1.1542(2) 0.1124(16) Uani 1 1 d . . . . .
F22 F 0.6946(8) -0.0334(4) 0.30582(19) 0.139(2) Uani 1 1 d . . . . .
F24 F 0.4930(6) 0.0708(6) 0.2786(2) 0.134(2) Uani 1 1 d . . . . .
N1 N 0.3113(4) 0.3602(4) 0.66296(16) 0.0403(8) Uani 1 1 d . . . . .
N2 N 0.4368(4) 0.4960(4) 0.71576(17) 0.0451(9) Uani 1 1 d . . . . .
N3 N 0.1642(4) 0.5262(4) 0.82032(16) 0.0424(8) Uani 1 1 d . . . . .
N4 N 0.0578(5) 0.3575(4) 0.73508(16) 0.0434(9) Uani 1 1 d . . . . .
N5 N 0.1012(5) 0.6027(4) 0.71351(17) 0.0457(9) Uani 1 1 d . . . . .
N6 N 0.3413(5) 0.3119(4) 0.80275(17) 0.0467(9) Uani 1 1 d . . . . .
C1 C 0.4432(5) 0.3779(5) 0.6296(2) 0.0436(10) Uani 1 1 d . . . . .
C2 C -0.0542(9) 0.9475(6) 1.1386(3) 0.0713(17) Uani 1 1 d . . . . .
C3 C 0.6439(6) 0.4929(6) 0.6331(2) 0.0573(14) Uani 1 1 d . . . . .
H3 H 0.694126 0.466398 0.594692 0.069 Uiso 1 1 calc R U . . .
C4 C 0.2278(5) 0.2947(4) 0.6413(2) 0.0398(9) Uani 1 1 d . . . . .
C5 C 0.5729(8) 0.2530(7) 0.4458(3) 0.078(2) Uani 1 1 d . . . . .
H5 H 0.616388 0.311127 0.457833 0.094 Uiso 1 1 calc R U . . .
C6 C 0.0824(5) 0.2928(4) 0.6833(2) 0.0431(10) Uani 1 1 d . . . . .
C7 C 0.6241(7) 0.6063(5) 0.7206(3) 0.0594(14) Uani 1 1 d . . . . .
H7 H 0.660936 0.656718 0.742225 0.071 Uiso 1 1 calc R U . . .
C8 C 0.0751(6) 0.6408(5) 0.8198(2) 0.0457(11) Uani 1 1 d . . . . .
C9 C 0.4467(8) 0.0858(7) 0.4076(3) 0.078(2) Uani 1 1 d . . . . .
H9 H 0.402207 0.028925 0.394903 0.093 Uiso 1 1 calc R U . . .
C10 C 0.1785(6) 0.5378(5) 0.9249(2) 0.0529(12) Uani 1 1 d . . . . .
H10 H 0.214608 0.501762 0.960047 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5568(6) 0.1247(5) 0.3689(2) 0.0528(12) Uani 1 1 d . . . . .
C12 C 0.0863(6) 0.6555(5) 0.9259(2) 0.0534(13) Uani 1 1 d . . . . .
C13 C -0.0863(7) 0.8219(6) 0.9911(3) 0.0675(16) Uani 1 1 d . . . . .
H13 H -0.155696 0.836166 0.963218 0.081 Uiso 1 1 calc R U . . .
C14 C 0.4637(6) 0.2127(4) 0.4865(2) 0.0445(10) Uani 1 1 d . . . . .
C15 C 0.3905(8) 0.2808(6) 0.9055(3) 0.0682(16) Uani 1 1 d . . . . .
H15 H 0.375707 0.309051 0.944822 0.082 Uiso 1 1 calc R U . . .
C16 C 0.3190(6) 0.3521(5) 0.8615(2) 0.0495(11) Uani 1 1 d . . . . .
C17 C 0.3996(8) 0.1298(7) 0.4658(3) 0.077(2) Uani 1 1 d . . . . .
H17 H 0.322769 0.102670 0.491514 0.092 Uiso 1 1 calc R U . . .
C18 C 0.5134(6) 0.4565(5) 0.6596(2) 0.0467(11) Uani 1 1 d . . . . .
C19 C -0.0786(8) 0.8290(6) 0.6877(3) 0.0712(16) Uani 1 1 d . . . . .
H19 H -0.138620 0.905124 0.678877 0.085 Uiso 1 1 calc R U . . .
C20 C 0.0370(6) 0.6833(5) 0.7590(2) 0.0474(11) Uani 1 1 d . . . . .
C21 C 0.5026(7) 0.1262(6) 0.8336(3) 0.0690(16) Uani 1 1 d . . . . .
H21 H 0.562459 0.048903 0.823646 0.083 Uiso 1 1 calc R U . . .
C22 C 0.2164(6) 0.4742(5) 0.8712(2) 0.0476(11) Uani 1 1 d . . . . .
C23 C -0.0542(7) 0.7965(5) 0.7470(3) 0.0636(14) Uani 1 1 d . . . . .
H23 H -0.098814 0.850294 0.778353 0.076 Uiso 1 1 calc R U . . .
C24 C 0.0746(6) 0.6361(5) 0.6564(2) 0.0508(12) Uani 1 1 d . . . . .
H24 H 0.117668 0.581247 0.625381 0.061 Uiso 1 1 calc R U . . .
C25 C -0.0131(7) 0.7473(5) 0.6423(3) 0.0627(15) Uani 1 1 d . . . . .
H25 H -0.028403 0.767640 0.602291 0.075 Uiso 1 1 calc R U . . .
C26 C 0.0474(7) 0.7288(5) 0.9818(2) 0.0562(13) Uani 1 1 d . . . . .
C27 C -0.0188(7) 0.8733(5) 1.0832(2) 0.0603(14) Uani 1 1 d . . . . .
C28 C 0.4309(6) 0.2012(5) 0.7908(3) 0.0573(13) Uani 1 1 d . . . . .
H28 H 0.445470 0.173346 0.751386 0.069 Uiso 1 1 calc R U . . .
C29 C -0.1589(7) 0.2406(6) 0.7118(3) 0.0626(15) Uani 1 1 d . . . . .
H29 H -0.230767 0.199880 0.704661 0.075 Uiso 1 1 calc R U . . .
C30 C 0.4966(6) 0.3280(5) 0.5732(2) 0.0471(11) Uani 1 1 d . . . . .
H30 H 0.589147 0.338882 0.551109 0.057 Uiso 1 1 calc R U . . .
C31 C -0.1862(6) 0.3089(6) 0.7633(3) 0.0609(14) Uani 1 1 d . . . . .
H31 H -0.278244 0.316733 0.790442 0.073 Uiso 1 1 calc R U . . .
C32 C 0.2760(5) 0.2442(4) 0.5847(2) 0.0428(10) Uani 1 1 d . . . . .
H32 H 0.217898 0.199017 0.570232 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6105(8) 0.0749(6) 0.3064(3) 0.0669(16) Uani 1 1 d . . . . .
C34 C 0.4122(5) 0.2606(4) 0.5487(2) 0.0426(10) Uani 1 1 d . . . . .
C35 C 0.4840(8) 0.1679(6) 0.8916(3) 0.0750(17) Uani 1 1 d . . . . .
H35 H 0.534257 0.120049 0.921188 0.090 Uiso 1 1 calc R U . . .
C36 C -0.0243(6) 0.2335(5) 0.6713(2) 0.0522(12) Uani 1 1 d . . . . .
H36 H -0.005212 0.189186 0.636100 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1157(8) 0.7804(6) 1.0747(3) 0.0694(16) Uani 1 1 d . . . . .
H37 H 0.183913 0.766143 1.102969 0.083 Uiso 1 1 calc R U . . .
C38 C -0.0759(6) 0.3652(5) 0.7739(2) 0.0509(12) Uani 1 1 d . . . . .
H38 H -0.094064 0.409978 0.808877 0.061 Uiso 1 1 calc R U . . .
C39 C 0.6995(7) 0.5690(6) 0.6641(3) 0.0643(15) Uani 1 1 d . . . . .
H39 H 0.787135 0.594472 0.646667 0.077 Uiso 1 1 calc R U . . .
C40 C 0.4936(6) 0.5691(5) 0.7455(2) 0.0515(12) Uani 1 1 d . . . . .
H40 H 0.443026 0.595280 0.783914 0.062 Uiso 1 1 calc R U . . .
C41 C -0.1182(8) 0.8941(6) 1.0414(3) 0.0709(17) Uani 1 1 d . . . . .
H41 H -0.207753 0.957133 1.046745 0.085 Uiso 1 1 calc R U . . .
C42 C 0.1487(7) 0.7089(6) 1.0241(3) 0.0664(16) Uani 1 1 d . . . . .
H42 H 0.239463 0.647075 1.018408 0.080 Uiso 1 1 calc R U . . .
C43 C 0.6195(9) 0.2093(7) 0.3877(3) 0.085(2) Uani 1 1 d . . . . .
H43 H 0.693921 0.237644 0.361176 0.102 Uiso 1 1 calc R U . . .
C44 C 0.0344(6) 0.7068(5) 0.8722(2) 0.0523(12) Uani 1 1 d . . . . .
H44 H -0.027410 0.785383 0.871755 0.063 Uiso 1 1 calc R U . . .
P1 P 0.000000 0.500000 0.500000 0.0518(4) Uani 1 2 d S . P . .
F4 F -0.0157(4) 0.4359(4) 0.56545(14) 0.0767(10) Uani 1 1 d . . . . .
F8 F 0.1058(4) 0.3781(3) 0.47087(16) 0.0802(10) Uani 1 1 d . . . . .
F12 F 0.1526(4) 0.5336(4) 0.51312(16) 0.0824(11) Uani 1 1 d . . . . .
P3 P 0.000000 0.000000 0.500000 0.1068(12) Uani 1 2 d S . P . .
F13 F 0.1290(9) -0.0002(8) 0.4443(3) 0.167(3) Uani 1 1 d . . . . .
F15 F -0.1140(9) 0.0001(8) 0.4543(3) 0.182(3) Uani 1 1 d . . . . .
F17 F 0.0353(12) -0.1380(7) 0.5021(4) 0.196(4) Uani 1 1 d . . . . .
P2_1 P 0.5940(3) 0.6777(4) 0.90476(9) 0.1342(13) Uani 1 1 d D . . . .
F5_1 F 0.4575(7) 0.7151(9) 0.8701(4) 0.213(4) Uani 1 1 d D . . . .
F9_1 F 0.5072(15) 0.7774(11) 0.9508(4) 0.258(5) Uani 1 1 d D . . . .
F11_1 F 0.6814(14) 0.5865(16) 0.8595(5) 0.420(10) Uani 1 1 d D . . . .
F19_1 F 0.5165(10) 0.5920(11) 0.9462(7) 0.306(6) Uani 1 1 d D . . . .
F21_1 F 0.6734(10) 0.7665(16) 0.8708(6) 0.387(9) Uani 1 1 d D . . . .
F23_1 F 0.7311(8) 0.6326(9) 0.9419(3) 0.187(3) Uani 1 1 d 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 1.980(4) . ?
Ru1 N2 2.072(4) . ?
Ru1 N3 1.981(4) . ?
Ru1 N4 2.086(4) . ?
Ru1 N5 2.071(4) . ?
Ru1 N6 2.085(4) . ?
F14 C2 1.314(8) . ?
F16 C2 1.334(7) . ?
F18 C33 1.308(8) . ?
F20 C2 1.332(8) . ?
F22 C33 1.277(7) . ?
F24 C33 1.323(8) . ?
N1 C1 1.350(6) . ?
N1 C4 1.352(5) . ?
N2 C18 1.368(6) . ?
N2 C40 1.345(6) . ?
N3 C8 1.353(6) . ?
N3 C22 1.344(6) . ?
N4 C6 1.367(6) . ?
N4 C38 1.347(6) . ?
N5 C20 1.365(6) . ?
N5 C24 1.348(6) . ?
N6 C16 1.381(6) . ?
N6 C28 1.334(7) . ?
C1 C18 1.475(6) . ?
C1 C30 1.373(6) . ?
C2 C27 1.488(7) . ?
C3 H3 0.9300 . ?
C3 C18 1.379(7) . ?
C3 C39 1.381(7) . ?
C4 C6 1.484(6) . ?
C4 C32 1.377(6) . ?
C5 H5 0.9300 . ?
C5 C14 1.377(8) . ?
C5 C43 1.378(8) . ?
C6 C36 1.381(7) . ?
C7 H7 0.9300 . ?
C7 C39 1.366(8) . ?
C7 C40 1.375(7) . ?
C8 C20 1.475(7) . ?
C8 C44 1.377(6) . ?
C9 H9 0.9300 . ?
C9 C11 1.352(8) . ?
C9 C17 1.380(8) . ?
C10 H10 0.9300 . ?
C10 C12 1.391(8) . ?
C10 C22 1.389(6) . ?
C11 C33 1.495(7) . ?
C11 C43 1.361(8) . ?
C12 C26 1.488(6) . ?
C12 C44 1.398(8) . ?
C13 H13 0.9300 . ?
C13 C26 1.383(8) . ?
C13 C41 1.383(8) . ?
C14 C17 1.373(7) . ?
C14 C34 1.480(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(8) . ?
C15 C35 1.372(9) . ?
C16 C22 1.472(7) . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C19 C23 1.386(8) . ?
C19 C25 1.374(9) . ?
C20 C23 1.382(8) . ?
C21 H21 0.9300 . ?
C21 C28 1.372(8) . ?
C21 C35 1.376(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.365(8) . ?
C25 H25 0.9300 . ?
C26 C42 1.386(8) . ?
C27 C37 1.385(9) . ?
C27 C41 1.365(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C31 1.382(8) . ?
C29 C36 1.374(7) . ?
C30 H30 0.9300 . ?
C30 C34 1.403(6) . ?
C31 H31 0.9300 . ?
C31 C38 1.376(7) . ?
C32 H32 0.9300 . ?
C32 C34 1.400(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C42 1.383(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
P1 F4 1.595(3) . ?
P1 F4 1.595(3) 2_566 ?
P1 F8 1.584(3) . ?
P1 F8 1.584(3) 2_566 ?
P1 F12 1.595(4) . ?
P1 F12 1.595(4) 2_566 ?
P3 F13 1.554(7) . ?
P3 F13 1.554(7) 2_556 ?
P3 F15 1.560(5) . ?
P3 F15 1.560(5) 2_556 ?
P3 F17 1.534(7) 2_556 ?
P3 F17 1.534(7) . ?
P2_1 F5_1 1.513(6) . ?
P2_1 F9_1 1.546(9) . ?
P2_1 F11_1 1.476(8) . ?
P2_1 F19_1 1.532(10) . ?
P2_1 F21_1 1.495(10) . ?
P2_1 F23_1 1.558(6) . ?

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 N2 79.23(14) . . ?
N1 Ru1 N3 176.93(15) . . ?
N1 Ru1 N4 78.50(14) . . ?
N1 Ru1 N5 99.50(15) . . ?
N1 Ru1 N6 102.62(16) . . ?
N2 Ru1 N4 157.62(15) . . ?
N2 Ru1 N6 91.51(16) . . ?
N3 Ru1 N2 97.94(15) . . ?
N3 Ru1 N4 104.26(15) . . ?
N3 Ru1 N5 79.26(16) . . ?
N3 Ru1 N6 78.56(16) . . ?
N5 Ru1 N2 91.16(16) . . ?
N5 Ru1 N4 90.24(15) . . ?
N5 Ru1 N6 157.82(15) . . ?
N6 Ru1 N4 95.56(16) . . ?
C1 N1 Ru1 119.0(3) . . ?
C1 N1 C4 120.8(4) . . ?
C4 N1 Ru1 120.1(3) . . ?
C18 N2 Ru1 113.5(3) . . ?
C40 N2 Ru1 127.8(3) . . ?
C40 N2 C18 118.6(4) . . ?
C8 N3 Ru1 118.6(3) . . ?
C22 N3 Ru1 119.7(3) . . ?
C22 N3 C8 121.5(4) . . ?
C6 N4 Ru1 114.1(3) . . ?
C38 N4 Ru1 127.4(3) . . ?
C38 N4 C6 118.5(4) . . ?
C20 N5 Ru1 113.9(3) . . ?
C24 N5 Ru1 127.6(4) . . ?
C24 N5 C20 118.5(5) . . ?
C16 N6 Ru1 113.8(3) . . ?
C28 N6 Ru1 128.1(3) . . ?
C28 N6 C16 118.0(4) . . ?
N1 C1 C18 112.7(4) . . ?
N1 C1 C30 120.6(4) . . ?
C30 C1 C18 126.6(4) . . ?
F14 C2 F16 106.6(6) . . ?
F14 C2 F20 106.0(5) . . ?
F14 C2 C27 113.5(6) . . ?
F16 C2 C27 112.1(5) . . ?
F20 C2 F16 105.2(6) . . ?
F20 C2 C27 112.9(6) . . ?
C18 C3 H3 120.2 . . ?
C18 C3 C39 119.6(5) . . ?
C39 C3 H3 120.2 . . ?
N1 C4 C6 112.1(4) . . ?
N1 C4 C32 120.5(4) . . ?
C32 C4 C6 127.3(4) . . ?
C14 C5 H5 119.2 . . ?
C14 C5 C43 121.7(5) . . ?
C43 C5 H5 119.2 . . ?
N4 C6 C4 115.2(4) . . ?
N4 C6 C36 121.3(4) . . ?
C36 C6 C4 123.5(4) . . ?
C39 C7 H7 120.1 . . ?
C39 C7 C40 119.8(5) . . ?
C40 C7 H7 120.1 . . ?
N3 C8 C20 113.1(4) . . ?
N3 C8 C44 120.2(5) . . ?
C44 C8 C20 126.6(5) . . ?
C11 C9 H9 119.7 . . ?
C11 C9 C17 120.7(5) . . ?
C17 C9 H9 119.7 . . ?
C12 C10 H10 120.1 . . ?
C22 C10 H10 120.1 . . ?
C22 C10 C12 119.8(5) . . ?
C9 C11 C33 120.7(5) . . ?
C9 C11 C43 119.2(5) . . ?
C43 C11 C33 120.1(5) . . ?
C10 C12 C26 121.8(5) . . ?
C10 C12 C44 118.5(4) . . ?
C44 C12 C26 119.7(5) . . ?
C26 C13 H13 119.6 . . ?
C41 C13 H13 119.6 . . ?
C41 C13 C26 120.8(6) . . ?
C5 C14 C34 121.8(4) . . ?
C17 C14 C5 116.8(5) . . ?
C17 C14 C34 121.4(5) . . ?
C16 C15 H15 119.9 . . ?
C35 C15 H15 119.9 . . ?
C35 C15 C16 120.1(5) . . ?
N6 C16 C22 114.6(4) . . ?
C15 C16 N6 120.6(5) . . ?
C15 C16 C22 124.8(5) . . ?
C9 C17 H17 119.3 . . ?
C14 C17 C9 121.4(6) . . ?
C14 C17 H17 119.3 . . ?
N2 C18 C1 115.4(4) . . ?
N2 C18 C3 121.0(4) . . ?
C3 C18 C1 123.5(4) . . ?
C23 C19 H19 120.4 . . ?
C25 C19 H19 120.4 . . ?
C25 C19 C23 119.2(6) . . ?
N5 C20 C8 115.1(5) . . ?
N5 C20 C23 120.9(5) . . ?
C23 C20 C8 124.0(5) . . ?
C28 C21 H21 120.7 . . ?
C28 C21 C35 118.5(6) . . ?
C35 C21 H21 120.7 . . ?
N3 C22 C10 120.1(5) . . ?
N3 C22 C16 113.2(4) . . ?
C10 C22 C16 126.6(5) . . ?
C19 C23 H23 120.3 . . ?
C20 C23 C19 119.4(6) . . ?
C20 C23 H23 120.3 . . ?
N5 C24 H24 118.7 . . ?
N5 C24 C25 122.6(5) . . ?
C25 C24 H24 118.7 . . ?
C19 C25 H25 120.4 . . ?
C24 C25 C19 119.3(5) . . ?
C24 C25 H25 120.4 . . ?
C13 C26 C12 120.9(5) . . ?
C13 C26 C42 118.6(5) . . ?
C42 C26 C12 120.5(5) . . ?
C37 C27 C2 119.4(6) . . ?
C41 C27 C2 120.9(6) . . ?
C41 C27 C37 119.6(5) . . ?
N6 C28 C21 123.3(5) . . ?
N6 C28 H28 118.3 . . ?
C21 C28 H28 118.3 . . ?
C31 C29 H29 120.4 . . ?
C36 C29 H29 120.4 . . ?
C36 C29 C31 119.3(5) . . ?
C1 C30 H30 119.8 . . ?
C1 C30 C34 120.4(4) . . ?
C34 C30 H30 119.8 . . ?
C29 C31 H31 120.4 . . ?
C38 C31 C29 119.3(5) . . ?
C38 C31 H31 120.4 . . ?
C4 C32 H32 119.8 . . ?
C4 C32 C34 120.3(4) . . ?
C34 C32 H32 119.8 . . ?
F18 C33 F24 103.1(6) . . ?
F18 C33 C11 114.4(5) . . ?
F22 C33 F18 108.1(6) . . ?
F22 C33 F24 104.7(6) . . ?
F22 C33 C11 113.5(5) . . ?
F24 C33 C11 112.2(5) . . ?
C30 C34 C14 120.7(4) . . ?
C32 C34 C14 121.9(4) . . ?
C32 C34 C30 117.4(4) . . ?
C15 C35 C21 119.4(6) . . ?
C15 C35 H35 120.3 . . ?
C21 C35 H35 120.3 . . ?
C6 C36 H36 120.3 . . ?
C29 C36 C6 119.5(5) . . ?
C29 C36 H36 120.3 . . ?
C27 C37 H37 119.9 . . ?
C42 C37 C27 120.2(6) . . ?
C42 C37 H37 119.9 . . ?
N4 C38 C31 122.1(5) . . ?
N4 C38 H38 119.0 . . ?
C31 C38 H38 119.0 . . ?
C3 C39 H39 120.4 . . ?
C7 C39 C3 119.1(5) . . ?
C7 C39 H39 120.4 . . ?
N2 C40 C7 121.9(5) . . ?
N2 C40 H40 119.0 . . ?
C7 C40 H40 119.0 . . ?
C13 C41 H41 119.8 . . ?
C27 C41 C13 120.3(6) . . ?
C27 C41 H41 119.8 . . ?
C26 C42 H42 119.8 . . ?
C37 C42 C26 120.5(6) . . ?
C37 C42 H42 119.8 . . ?
C5 C43 H43 119.9 . . ?
C11 C43 C5 120.2(6) . . ?
C11 C43 H43 119.9 . . ?
C8 C44 C12 119.9(5) . . ?
C8 C44 H44 120.0 . . ?
C12 C44 H44 120.0 . . ?
F4 P1 F4 180.0(3) 2_566 . ?
F4 P1 F12 89.7(2) . . ?
F4 P1 F12 89.7(2) 2_566 2_566 ?
F4 P1 F12 90.3(2) . 2_566 ?
F4 P1 F12 90.3(2) 2_566 . ?
F8 P1 F4 89.2(2) 2_566 . ?
F8 P1 F4 89.2(2) . 2_566 ?
F8 P1 F4 90.8(2) . . ?
F8 P1 F4 90.8(2) 2_566 2_566 ?
F8 P1 F8 180.0 . 2_566 ?
F8 P1 F12 90.7(2) 2_566 . ?
F8 P1 F12 89.3(2) 2_566 2_566 ?
F8 P1 F12 90.7(2) . 2_566 ?
F8 P1 F12 89.3(2) . . ?
F12 P1 F12 180.0 2_566 . ?
F13 P3 F13 180.0 . 2_556 ?
F13 P3 F15 87.9(4) . . ?
F13 P3 F15 92.1(4) . 2_556 ?
F13 P3 F15 92.1(4) 2_556 . ?
F13 P3 F15 87.9(4) 2_556 2_556 ?
F15 P3 F15 180.0 . 2_556 ?
F17 P3 F13 87.6(4) 2_556 . ?
F17 P3 F13 92.4(4) . . ?
F17 P3 F13 87.6(4) . 2_556 ?
F17 P3 F13 92.4(4) 2_556 2_556 ?
F17 P3 F15 87.9(5) . . ?
F17 P3 F15 87.9(5) 2_556 2_556 ?
F17 P3 F15 92.1(5) 2_556 . ?
F17 P3 F15 92.1(5) . 2_556 ?
F17 P3 F17 180.0 . 2_556 ?
F5_1 P2_1 F9_1 88.3(5) . . ?
F5_1 P2_1 F19_1 91.7(6) . . ?
F5_1 P2_1 F23_1 176.6(6) . . ?
F9_1 P2_1 F23_1 92.6(5) . . ?
F11_1 P2_1 F5_1 92.2(4) . . ?
F11_1 P2_1 F9_1 177.3(11) . . ?
F11_1 P2_1 F19_1 95.6(10) . . ?
F11_1 P2_1 F21_1 89.0(10) . . ?
F11_1 P2_1 F23_1 87.0(5) . . ?
F19_1 P2_1 F9_1 87.0(7) . . ?
F19_1 P2_1 F23_1 85.1(5) . . ?
F21_1 P2_1 F5_1 92.7(6) . . ?
F21_1 P2_1 F9_1 88.3(9) . . ?
F21_1 P2_1 F19_1 173.5(9) . . ?
F21_1 P2_1 F23_1 90.6(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 C1 C18 0.8(6) . . . . ?
Ru1 N1 C1 C30 -177.3(4) . . . . ?
Ru1 N1 C4 C6 -0.1(5) . . . . ?
Ru1 N1 C4 C32 176.5(4) . . . . ?
Ru1 N2 C18 C1 -2.5(6) . . . . ?
Ru1 N2 C18 C3 175.2(4) . . . . ?
Ru1 N2 C40 C7 -175.2(4) . . . . ?
Ru1 N3 C8 C20 2.7(5) . . . . ?
Ru1 N3 C8 C44 -174.8(4) . . . . ?
Ru1 N3 C22 C10 174.5(4) . . . . ?
Ru1 N3 C22 C16 -2.4(6) . . . . ?
Ru1 N4 C6 C4 -1.1(5) . . . . ?
Ru1 N4 C6 C36 -179.4(4) . . . . ?
Ru1 N4 C38 C31 178.2(4) . . . . ?
Ru1 N5 C20 C8 0.6(5) . . . . ?
Ru1 N5 C20 C23 179.5(4) . . . . ?
Ru1 N5 C24 C25 -178.5(4) . . . . ?
Ru1 N6 C16 C15 -175.7(5) . . . . ?
Ru1 N6 C16 C22 3.7(5) . . . . ?
Ru1 N6 C28 C21 176.3(5) . . . . ?
F14 C2 C27 C37 159.3(6) . . . . ?
F14 C2 C27 C41 -21.8(9) . . . . ?
F16 C2 C27 C37 -79.8(8) . . . . ?
F16 C2 C27 C41 99.1(8) . . . . ?
F20 C2 C27 C37 38.7(9) . . . . ?
F20 C2 C27 C41 -142.4(7) . . . . ?
N1 C1 C18 N2 1.2(7) . . . . ?
N1 C1 C18 C3 -176.4(5) . . . . ?
N1 C1 C30 C34 1.8(8) . . . . ?
N1 C4 C6 N4 0.8(6) . . . . ?
N1 C4 C6 C36 179.1(5) . . . . ?
N1 C4 C32 C34 -0.2(7) . . . . ?
N3 C8 C20 N5 -2.1(6) . . . . ?
N3 C8 C20 C23 179.0(5) . . . . ?
N3 C8 C44 C12 0.5(7) . . . . ?
N4 C6 C36 C29 0.7(8) . . . . ?
N5 C20 C23 C19 -1.0(9) . . . . ?
N5 C24 C25 C19 -0.5(8) . . . . ?
N6 C16 C22 N3 -1.0(6) . . . . ?
N6 C16 C22 C10 -177.7(5) . . . . ?
C1 N1 C4 C6 -176.4(4) . . . . ?
C1 N1 C4 C32 0.2(7) . . . . ?
C1 C30 C34 C14 176.3(5) . . . . ?
C1 C30 C34 C32 -1.8(8) . . . . ?
C2 C27 C37 C42 178.6(6) . . . . ?
C2 C27 C41 C13 -177.9(6) . . . . ?
C4 N1 C1 C18 177.2(4) . . . . ?
C4 N1 C1 C30 -1.0(7) . . . . ?
C4 C6 C36 C29 -177.4(5) . . . . ?
C4 C32 C34 C14 -177.0(5) . . . . ?
C4 C32 C34 C30 1.0(7) . . . . ?
C5 C14 C17 C9 2.3(11) . . . . ?
C5 C14 C34 C30 -14.5(8) . . . . ?
C5 C14 C34 C32 163.5(6) . . . . ?
C6 N4 C38 C31 0.9(8) . . . . ?
C6 C4 C32 C34 175.8(5) . . . . ?
C8 N3 C22 C10 0.4(7) . . . . ?
C8 N3 C22 C16 -176.5(4) . . . . ?
C8 C20 C23 C19 177.8(5) . . . . ?
C9 C11 C33 F18 163.4(7) . . . . ?
C9 C11 C33 F22 -72.0(9) . . . . ?
C9 C11 C33 F24 46.4(9) . . . . ?
C9 C11 C43 C5 1.1(12) . . . . ?
C10 C12 C26 C13 -154.2(6) . . . . ?
C10 C12 C26 C42 29.0(8) . . . . ?
C10 C12 C44 C8 0.0(8) . . . . ?
C11 C9 C17 C14 -0.8(12) . . . . ?
C12 C10 C22 N3 0.0(8) . . . . ?
C12 C10 C22 C16 176.5(5) . . . . ?
C12 C26 C42 C37 177.3(6) . . . . ?
C13 C26 C42 C37 0.4(10) . . . . ?
C14 C5 C43 C11 0.4(13) . . . . ?
C15 C16 C22 N3 178.3(5) . . . . ?
C15 C16 C22 C10 1.6(9) . . . . ?
C16 N6 C28 C21 -0.7(8) . . . . ?
C16 C15 C35 C21 -1.3(11) . . . . ?
C17 C9 C11 C33 178.5(7) . . . . ?
C17 C9 C11 C43 -0.9(11) . . . . ?
C17 C14 C34 C30 168.5(6) . . . . ?
C17 C14 C34 C32 -13.6(8) . . . . ?
C18 N2 C40 C7 1.0(8) . . . . ?
C18 C1 C30 C34 -176.1(5) . . . . ?
C18 C3 C39 C7 0.3(10) . . . . ?
C20 N5 C24 C25 0.3(7) . . . . ?
C20 C8 C44 C12 -176.7(5) . . . . ?
C22 N3 C8 C20 176.9(4) . . . . ?
C22 N3 C8 C44 -0.7(7) . . . . ?
C22 C10 C12 C26 -177.7(5) . . . . ?
C22 C10 C12 C44 -0.2(8) . . . . ?
C23 C19 C25 C24 0.0(9) . . . . ?
C24 N5 C20 C8 -178.5(4) . . . . ?
C24 N5 C20 C23 0.5(7) . . . . ?
C25 C19 C23 C20 0.8(10) . . . . ?
C26 C12 C44 C8 177.5(5) . . . . ?
C26 C13 C41 C27 -1.0(10) . . . . ?
C27 C37 C42 C26 -0.4(10) . . . . ?
C28 N6 C16 C15 1.7(8) . . . . ?
C28 N6 C16 C22 -178.9(5) . . . . ?
C28 C21 C35 C15 2.3(11) . . . . ?
C29 C31 C38 N4 1.0(9) . . . . ?
C30 C1 C18 N2 179.2(5) . . . . ?
C30 C1 C18 C3 1.6(9) . . . . ?
C31 C29 C36 C6 1.2(9) . . . . ?
C32 C4 C6 N4 -175.5(5) . . . . ?
C32 C4 C6 C36 2.7(8) . . . . ?
C33 C11 C43 C5 -178.3(7) . . . . ?
C34 C14 C17 C9 179.5(6) . . . . ?
C35 C15 C16 N6 -0.8(9) . . . . ?
C35 C15 C16 C22 179.9(6) . . . . ?
C35 C21 C28 N6 -1.3(10) . . . . ?
C36 C29 C31 C38 -2.1(9) . . . . ?
C37 C27 C41 C13 1.0(10) . . . . ?
C38 N4 C6 C4 176.5(4) . . . . ?
C38 N4 C6 C36 -1.8(7) . . . . ?
C39 C3 C18 N2 1.0(9) . . . . ?
C39 C3 C18 C1 178.5(6) . . . . ?
C39 C7 C40 N2 0.2(9) . . . . ?
C40 N2 C18 C1 -179.3(5) . . . . ?
C40 N2 C18 C3 -1.6(8) . . . . ?
C40 C7 C39 C3 -0.8(10) . . . . ?
C41 C13 C26 C12 -176.5(6) . . . . ?
C41 C13 C26 C42 0.3(10) . . . . ?
C41 C27 C37 C42 -0.3(10) . . . . ?
C43 C5 C14 C17 -2.1(11) . . . . ?
C43 C5 C14 C34 -179.3(7) . . . . ?
C43 C11 C33 F18 -17.2(10) . . . . ?
C43 C11 C33 F22 107.4(8) . . . . ?
C43 C11 C33 F24 -134.1(7) . . . . ?
C44 C8 C20 N5 175.3(5) . . . . ?
C44 C8 C20 C23 -3.6(8) . . . . ?
C44 C12 C26 C13 28.3(8) . . . . ?
C44 C12 C26 C42 -148.5(6) . . . . ?

_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 1.500
_oxdiff_exptl_absorpt_empirical_full_min 0.727
