# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_tayler_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2g1mw1
_database_code_depnum_ccdc_archive 'CCDC 2265693'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.202318863 2024
loop_
_audit_author_name
_audit_author_address
'Prieto-Otoya T. D.'
;University of Reading
United Kingdom
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2023-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Ru(phen)2phi](PF6)2'
_chemical_name_systematic        
'bis(1,10-phenanthroline)-(phenanthrenediamine)-ruthenium hexafluorophosphate'
_chemical_formula_moiety         '0.2(C38 H26 N6 Ru), 0.4(F6 P), 0.2(C2 H3 N)'
_chemical_formula_sum            'C38 H26 F0.05 N6 P0.05 Ru'
_chemical_formula_weight         670.21
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Clear plate'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
F F 0.0727 0.0534 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.17387(7)
_cell_length_b                   18.69703(8)
_cell_length_c                   16.12642(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.0083(4)
_cell_angle_gamma                90
_cell_volume                     4530.55(3)
_cell_formula_units_Z            20
_cell_measurement_reflns_used    142606
_cell_measurement_temperature    294.7(7)
_cell_measurement_theta_max      75.7210
_cell_measurement_theta_min      3.6000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    4.913
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             6824
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            250622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.272
_diffrn_reflns_theta_min         3.640
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_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    -84.00  -9.00   0.50    3.00    --  -47.90 120.00 104.00  150
  2  ω   -121.00 -53.00   0.50    3.00    --  -47.90-155.00-136.00  136
  3  ω     75.00 121.00   0.50    3.00    --   47.90 155.00 -99.00   92
  4  ω     31.00  94.00   0.50    3.00    --   47.90-120.00  19.00  126
  5  ω     50.00 116.00   0.50    3.00    --   47.90-155.00-136.00  132
  6  ω    -84.00 -15.00   0.50    3.00    --  -88.50 120.00 104.00  138
  7  ω   -160.00 -77.00   0.50    3.00    --  -88.50-120.00  19.00  166
  8  ω   -106.00 -28.00   0.50    3.00    --  -88.50 155.00 -99.00  156
  9  ω   -145.00 -53.00   0.50    3.00    --  -88.50-155.00-136.00  184
 10  ω     98.00 178.00   0.50    3.00    --  106.91 120.00 104.00  160
 11  ω     50.00 133.00   0.50    3.00    --  106.91-155.00-136.00  166
 12  ω     34.00 109.00   0.50    3.00    --  106.91-120.00  19.00  150
 13  ω     75.00 162.00   0.50    3.00    --  106.91 155.00 -99.00  174
 14  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00-150.00  194
 15  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 -60.00  194
 16  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 -90.00  194
 17  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00-180.00  194
 18  ω   -121.00 -33.00   0.50    3.00    --  -47.90 -38.00 150.00  176
 19  ω   -121.00 -31.00   0.50    3.00    --  -47.90 -60.00 -20.81  180
 20  ω   -121.00 -33.00   0.50    3.00    --  -47.90 -43.00  19.59  176
 21  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00   0.00  194
 22  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 120.00  194
 23  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00  60.00  194
 24  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00  90.00  194
 25  ω   -106.00 -28.00   0.50    3.00    --  -47.90 155.00 -99.00  156
 26  ω   -121.00 -33.00   0.50    3.00    --  -47.90 -38.00-120.00  176
 27  ω   -121.00 -33.00   0.50    3.00    --  -47.90 -38.00  60.00  176
 28  ω     33.00 122.00   0.50    3.00    --   47.90  38.00-120.00  178
 29  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00-158.83  190
 30  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00  76.23  190
 31  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00-142.08  190
 32  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00-120.00  190
 33  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00-150.00  190
 34  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00 -41.70  190
 35  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00   7.90  190
 36  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00 -96.54  190
 37  ω   -160.00 -67.00   0.50    3.00    --  -88.50 -72.00  26.47  186
 38  ω   -160.00 -67.00   0.50    3.00    --  -88.50 -70.00  89.35  186
 39  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00 -85.21  190
 40  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00 154.61  190
 41  ω   -160.00 -67.00   0.50    3.00    --  -88.50 -72.00-172.88  186
 42  ω   -160.00 -66.00   0.50    3.00    --  -88.50 -73.00 -78.80  188
 43  ω   -160.00 -67.00   0.50    3.00    --  -88.50 -70.00  58.04  186
 44  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00 -23.09  190
 45  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00  90.00  190
 46  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00  37.75  190
 47  ω   -160.00 -66.00   0.50    3.00    --  -88.50 -74.00 -54.78  188
 48  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00-180.00  190
 49  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00   0.00  190
 50  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00  60.00  190
 51  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00 -60.00  190
 52  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00 143.62  190
 53  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00 131.22  190
 54  ω   -160.00 -66.00   0.50    3.00    --  -88.50 -74.00  48.12  188
 55  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00 171.80  190
 56  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00 120.00  190
 57  ω   -160.00 -67.00   0.50    3.00    --  -88.50 -72.00-113.34  186
 58  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00  -8.63  190
 59  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00 -30.00  190
 60  ω   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00  17.22  190
 61  ω   -160.00 -66.00   0.50    3.00    --  -88.50 -73.00-137.78  188
 62  ω   -160.00 -67.00   0.50    3.00    --  -88.50 -70.00  99.06  186
 63  ω     34.00 105.00   0.50    3.00    --  106.91 -77.00 -30.00  142
 64  ω     34.00 106.00   0.50    3.00    --  106.91 -94.00-120.00  144
 65  ω     34.00 105.00   0.50    3.00    --  106.91 -77.00  30.00  142
 66  ω     34.00 112.00   0.50    3.00    --  106.91-125.00 120.00  156
 67  ω     34.00  71.00   0.50    3.00    --  106.91 -61.00  90.00   74
 68  ω     34.00 106.00   0.50    3.00    --  106.91 -94.00-180.00  144
 69  ω     34.00 105.00   0.50    3.00    --  106.91 -77.00-150.00  142
 70  ω     34.00 112.00   0.50    3.00    --  106.91-125.00 -30.00  156
 71  ω     34.00 106.00   0.50    3.00    --  106.91 -94.00 120.00  144
 72  ω     34.00 106.00   0.50    3.00    --  106.91 -94.00  30.00  144
 73  ω     46.00 127.00   0.50    3.00    --  106.91-146.00  47.82  162
 74  ω     34.00  71.00   0.50    3.00    --  106.91 -61.00 -90.00   74
 75  ω     34.00 106.00   0.50    3.00    --  106.91 -94.00-150.00  144
 76  ω     34.00  71.00   0.50    3.00    --  106.91 -61.00-120.00   74
 77  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 -30.00  194
 78  ω   -121.00 -32.00   0.50    3.00    --  -47.90 -57.00  30.00  178
 79  ω   -121.00 -33.00   0.50    3.00    --  -47.90 -38.00 -60.00  176
 80  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00  30.00  194
 81  ω   -121.00 -27.00   0.50    3.00    --  -47.90 -70.00 -13.34  188
 82  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 150.00  194
 83  ω   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00-120.00  194
 84  ω     24.00 121.00   0.50    3.00    --   47.90  77.00   0.00  194
 85  ω     32.00 121.00   0.50    3.00    --   47.90  57.00 120.00  178
 86  ω     32.00 121.00   0.50    3.00    --   47.90  57.00-120.00  178
 87  ω     32.00 121.00   0.50    3.00    --   47.90  57.00-180.00  178
 88  ω     33.00 123.00   0.50    3.00    --   47.90  19.00  90.00  180
 89  ω     33.00 123.00   0.50    3.00    --   47.90  19.00 -90.00  180
 90  ω     33.00 123.00   0.50    3.00    --   47.90  19.00   0.00  180
 91  ω     32.00 121.00   0.50    3.00    --   47.90  57.00 -60.00  178
 92  ω     32.00 121.00   0.50    3.00    --   47.90  57.00 150.00  178
 93  ω     32.00 121.00   0.50    3.00    --   47.90  57.00  60.00  178
 94  ω     32.00 121.00   0.50    3.00    --   47.90  57.00  90.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0315316000
_diffrn_orient_matrix_UB_12      -0.0370719000
_diffrn_orient_matrix_UB_13      0.0759560000
_diffrn_orient_matrix_UB_21      0.0312945000
_diffrn_orient_matrix_UB_22      -0.0726206000
_diffrn_orient_matrix_UB_23      -0.0303887000
_diffrn_orient_matrix_UB_31      0.0923888000
_diffrn_orient_matrix_UB_32      0.0120040000
_diffrn_orient_matrix_UB_33      0.0511212000
_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                8354
_reflns_number_total             9242
_reflns_odcompleteness_completeness 100.00
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_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         1.105
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.1989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00S(H00S), C00V(H00V), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C014(H014), C015(H015), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J), C01M(H01M)
2.b Idealised Me refined as rotating group:
 C01O(H01D,H01I,H01K)
;
_atom_sites_solution_hydrogens   mixed
_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
Ru01 Ru 0.72957(2) 0.32082(2) 0.33894(2) 0.03963(13) Uani 1 1 d . . . . .
P002 P 1.03706(6) 0.23957(4) 0.49040(6) 0.0582(2) Uani 1 1 d . . . . .
P003 P 0.21210(8) 0.51684(7) 0.31533(7) 0.0787(3) Uani 1 1 d . . . . .
F004 F 0.93836(15) 0.21178(14) 0.45707(15) 0.0804(6) Uani 1 1 d . . . . .
N005 N 0.62951(15) 0.38896(12) 0.36814(14) 0.0441(5) Uani 1 1 d . . . . .
F006 F 1.0765(2) 0.17723(11) 0.4396(2) 0.0862(8) Uani 1 1 d . . . . .
N007 N 0.72483(16) 0.35217(12) 0.21854(15) 0.0446(5) Uani 1 1 d . . . . .
N008 N 0.74410(15) 0.27503(12) 0.45806(14) 0.0442(5) Uani 1 1 d . . . . .
N009 N 0.83207(18) 0.26935(14) 0.29956(16) 0.0448(5) Uani 1 1 d . . . . .
N00A N 0.64630(16) 0.23231(12) 0.31812(14) 0.0446(5) Uani 1 1 d . . . . .
F00B F 1.13412(16) 0.26878(14) 0.5225(2) 0.0946(8) Uani 1 1 d . . . . .
F00C F 1.0420(3) 0.19084(16) 0.57071(18) 0.1057(10) Uani 1 1 d . . . . .
N00D N 0.80318(16) 0.41129(12) 0.37610(15) 0.0451(5) Uani 1 1 d . . . . .
F00E F 0.99757(18) 0.30351(15) 0.53896(19) 0.0919(8) Uani 1 1 d . . . . .
F00F F 1.03107(19) 0.28868(14) 0.40930(18) 0.0924(7) Uani 1 1 d . . . . .
C00G C 0.70094(19) 0.21147(15) 0.46098(17) 0.0452(6) Uani 1 1 d . . . . .
C00H C 0.92395(18) 0.25075(15) 0.18652(19) 0.0466(6) Uani 1 1 d . . . . .
C00I C 0.84987(18) 0.28053(14) 0.22415(17) 0.0432(5) Uani 1 1 d . . . . .
C00J C 0.75257(19) 0.46734(14) 0.39807(17) 0.0449(6) Uani 1 1 d . . . . .
C00K C 0.9295(2) 0.4869(2) 0.4015(2) 0.0645(8) Uani 1 1 d . . . . .
H00K H 0.990359 0.492528 0.401320 0.077 Uiso 1 1 calc R U . . .
C00L C 0.5111(2) 0.49542(19) 0.4018(2) 0.0597(8) Uani 1 1 d . . . . .
H00L H 0.470781 0.530864 0.411479 0.072 Uiso 1 1 calc R U . . .
C00M C 0.7870(2) 0.33107(15) 0.1765(2) 0.0443(6) Uani 1 1 d . . . . .
C00N C 0.6467(2) 0.18910(15) 0.3859(2) 0.0473(7) Uani 1 1 d . . . . .
C00O C 0.8733(3) 0.32437(16) 0.0579(3) 0.0540(8) Uani 1 1 d . . . . .
C00P C 0.65886(19) 0.45535(14) 0.39265(17) 0.0435(6) Uani 1 1 d . . . . .
C00Q C 0.7054(3) 0.16845(18) 0.5329(2) 0.0563(8) Uani 1 1 d . . . . .
C00S C 0.7932(2) 0.29748(19) 0.52835(18) 0.0522(6) Uani 1 1 d . . . . .
H00S H 0.822146 0.341302 0.528006 0.063 Uiso 1 1 calc R U . . .
C00T C 0.6027(2) 0.51088(17) 0.41109(19) 0.0520(7) Uani 1 1 d . . . . .
C00U C 0.8006(2) 0.35148(15) 0.09253(18) 0.0481(6) Uani 1 1 d . . . . .
C00V C 0.4818(2) 0.4296(2) 0.3789(2) 0.0640(8) Uani 1 1 d . . . . .
H00V H 0.421473 0.419062 0.374598 0.077 Uiso 1 1 calc R U . . .
C00W C 0.9350(2) 0.27217(16) 0.1053(2) 0.0514(7) Uani 1 1 d . . . . .
C00X C 0.5968(2) 0.12571(16) 0.3840(2) 0.0567(7) Uani 1 1 d . . . . .
C00Y C 0.9827(2) 0.20158(18) 0.2303(2) 0.0575(7) Uani 1 1 d . . . . .
H00Y H 0.975518 0.188194 0.284507 0.069 Uiso 1 1 calc R U . . .
C00Z C 0.5427(2) 0.37632(17) 0.3613(2) 0.0534(7) Uani 1 1 d . . . . .
H00Z H 0.521367 0.331230 0.344395 0.064 Uiso 1 1 calc R U . . .
C010 C 0.8902(2) 0.42223(17) 0.3783(2) 0.0563(7) Uani 1 1 d . . . . .
H010 H 0.925540 0.384955 0.363612 0.068 Uiso 1 1 calc R U . . .
C011 C 0.8029(2) 0.2577(2) 0.6025(2) 0.0637(8) Uani 1 1 d . . . . .
H011 H 0.838628 0.274746 0.649929 0.076 Uiso 1 1 calc R U . . .
C012 C 0.5951(2) 0.21387(17) 0.2463(2) 0.0546(7) Uani 1 1 d . . . . .
H012 H 0.594823 0.242810 0.199384 0.065 Uiso 1 1 calc R U . . .
C013 C 0.7882(2) 0.53466(16) 0.4222(2) 0.0553(7) Uani 1 1 d . . . . .
C014 C 0.8804(2) 0.54314(18) 0.4248(2) 0.0616(8) Uani 1 1 d . . . . .
H014 H 0.907790 0.586170 0.442009 0.074 Uiso 1 1 calc R U . . .
C015 C 0.7601(3) 0.1942(2) 0.6051(2) 0.0666(9) Uani 1 1 d . . . . .
H015 H 0.766609 0.167581 0.654266 0.080 Uiso 1 1 calc R U . . .
C016 C 0.7426(3) 0.39920(18) 0.0458(2) 0.0572(7) Uani 1 1 d . . . . .
C017 C 0.6411(3) 0.57825(17) 0.4358(2) 0.0624(8) Uani 1 1 d . . . . .
H017 H 0.604264 0.615480 0.447895 0.075 Uiso 1 1 calc R U . . .
C018 C 0.7291(3) 0.58947(16) 0.4420(2) 0.0662(9) Uani 1 1 d . . . . .
H018 H 0.752032 0.633913 0.459552 0.079 Uiso 1 1 calc R U . . .
C019 C 0.6048(3) 0.08316(19) 0.4584(3) 0.0741(10) Uani 1 1 d . . . . .
H019 H 0.573359 0.040445 0.457728 0.089 Uiso 1 1 calc R U . . .
C01A C 1.0055(3) 0.24150(19) 0.0692(3) 0.0654(9) Uani 1 1 d . . . . .
H01A H 1.013635 0.254258 0.015017 0.078 Uiso 1 1 calc R U . . .
C01B C 0.6565(3) 0.10303(19) 0.5292(2) 0.0690(9) Uani 1 1 d . . . . .
H01B H 0.660352 0.073854 0.576273 0.083 Uiso 1 1 calc R U . . .
C01C C 0.7570(3) 0.4201(2) -0.0331(2) 0.0694(10) Uani 1 1 d . . . . .
H01C H 0.717218 0.450830 -0.064321 0.083 Uiso 1 1 calc R U . . .
F01D F 0.1422(3) 0.4965(3) 0.2404(3) 0.1561(16) Uani 1 1 d . . . . .
C01E C 0.5430(3) 0.10828(18) 0.3092(3) 0.0669(9) Uani 1 1 d . . . . .
H01E H 0.507814 0.067377 0.305604 0.080 Uiso 1 1 calc R U . . .
C01F C 0.5427(2) 0.1525(2) 0.2407(2) 0.0646(8) Uani 1 1 d . . . . .
H01F H 0.507400 0.141297 0.190513 0.077 Uiso 1 1 calc R U . . .
C01G C 1.0517(3) 0.17289(18) 0.1928(3) 0.0659(11) Uani 1 1 d . . . . .
H01G H 1.090566 0.140126 0.221746 0.079 Uiso 1 1 calc R U . . .
C01H C 0.8863(3) 0.3486(3) -0.0216(2) 0.0748(11) Uani 1 1 d . . . . .
H01H H 0.934972 0.332013 -0.045148 0.090 Uiso 1 1 calc R U . . .
C01I C 0.3108(3) 0.2718(2) 0.3256(3) 0.0825(12) Uani 1 1 d . . . . .
C01J C 1.0626(3) 0.1929(2) 0.1128(3) 0.0696(11) Uani 1 1 d . . . . .
H01J H 1.108813 0.173427 0.087864 0.084 Uiso 1 1 calc R U . . .
N01K N 0.3809(3) 0.2688(3) 0.3123(3) 0.1091(14) Uani 1 1 d . . . . .
F01L F 0.2834(3) 0.5409(3) 0.3905(3) 0.1591(17) Uani 1 1 d . . . . .
C01M C 0.8296(4) 0.3956(2) -0.0652(2) 0.0822(12) Uani 1 1 d . . . . .
H01M H 0.840457 0.411253 -0.117526 0.099 Uiso 1 1 calc R U . . .
C01O C 0.2202(4) 0.2714(5) 0.3395(5) 0.138(3) Uani 1 1 d . . . . .
H01D H 0.200476 0.222963 0.343642 0.207 Uiso 1 1 calc R U . . .
H01I H 0.184341 0.294768 0.293639 0.207 Uiso 1 1 calc R U . . .
H01K H 0.214766 0.296355 0.390596 0.207 Uiso 1 1 calc R U . . .
F4 F 0.2132(7) 0.5886(3) 0.2757(4) 0.271(5) Uani 1 1 d . . . . .
H009 H 0.861(2) 0.2522(19) 0.323(2) 0.042(10) Uiso 1 1 d . . . . .
F5 F 0.2798(5) 0.4980(9) 0.2620(6) 0.377(8) Uani 1 1 d . . . . .
F8 F 0.2104(9) 0.4489(3) 0.3565(5) 0.354(8) Uani 1 1 d . . . . .
F9 F 0.1437(3) 0.5429(5) 0.3668(4) 0.256(4) Uani 1 1 d . . . . .
H007 H 0.680(2) 0.3818(17) 0.186(2) 0.051(8) Uiso 1 1 d . . . . .
H016 H 0.684(4) 0.402(3) 0.068(3) 0.098(15) Uiso 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
Ru01 N005 2.086(2) . ?
Ru01 N007 2.020(2) . ?
Ru01 N008 2.086(2) . ?
Ru01 N009 2.006(3) . ?
Ru01 N00A 2.081(2) . ?
Ru01 N00D 2.069(2) . ?
P002 F004 1.605(2) . ?
P002 F006 1.589(3) . ?
P002 F00B 1.589(2) . ?
P002 F00C 1.577(3) . ?
P002 F00E 1.591(3) . ?
P002 F00F 1.590(3) . ?
P003 F01D 1.540(4) . ?
P003 F01L 1.574(4) . ?
P003 F4 1.488(5) . ?
P003 F5 1.471(6) . ?
P003 F8 1.435(5) . ?
P003 F9 1.497(5) . ?
N005 C00P 1.359(4) . ?
N005 C00Z 1.328(4) . ?
N007 C00M 1.297(4) . ?
N007 H007 0.97(3) . ?
N008 C00G 1.361(4) . ?
N008 C00S 1.335(4) . ?
N009 C00I 1.299(4) . ?
N009 H009 0.62(4) . ?
N00A C00N 1.359(4) . ?
N00A C012 1.346(4) . ?
N00D C00J 1.375(4) . ?
N00D C010 1.331(4) . ?
C00G C00N 1.428(4) . ?
C00G C00Q 1.406(4) . ?
C00H C00I 1.460(4) . ?
C00H C00W 1.402(4) . ?
C00H C00Y 1.401(5) . ?
C00I C00M 1.479(4) . ?
C00J C00P 1.430(4) . ?
C00J C013 1.403(4) . ?
C00K H00K 0.9300 . ?
C00K C010 1.377(5) . ?
C00K C014 1.371(5) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.407(5) . ?
C00L C00V 1.342(5) . ?
C00M C00U 1.449(4) . ?
C00N C00X 1.404(4) . ?
C00O C00U 1.400(5) . ?
C00O C00W 1.488(5) . ?
C00O C01H 1.398(5) . ?
C00P C00T 1.401(4) . ?
C00Q C015 1.416(6) . ?
C00Q C01B 1.428(5) . ?
C00S H00S 0.9300 . ?
C00S C011 1.398(5) . ?
C00T C017 1.421(5) . ?
C00U C016 1.397(5) . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.414(5) . ?
C00W C01A 1.409(4) . ?
C00X C019 1.431(5) . ?
C00X C01E 1.398(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C01G 1.388(5) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C015 1.357(6) . ?
C012 H012 0.9300 . ?
C012 C01F 1.391(5) . ?
C013 C014 1.403(5) . ?
C013 C018 1.427(5) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 C01C 1.377(5) . ?
C016 H016 1.00(5) . ?
C017 H017 0.9300 . ?
C017 C018 1.342(5) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01B 1.344(6) . ?
C01A H01A 0.9300 . ?
C01A C01J 1.379(6) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01M 1.360(6) . ?
C01E H01E 0.9300 . ?
C01E C01F 1.379(6) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01J 1.375(7) . ?
C01H H01H 0.9300 . ?
C01H C01M 1.355(7) . ?
C01I N01K 1.116(6) . ?
C01I C01O 1.423(7) . ?
C01J H01J 0.9300 . ?
C01M H01M 0.9300 . ?
C01O H01D 0.9600 . ?
C01O H01I 0.9600 . ?
C01O H01K 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
N005 Ru01 N008 91.70(9) . . ?
N007 Ru01 N005 96.33(9) . . ?
N007 Ru01 N008 171.54(9) . . ?
N007 Ru01 N00A 97.82(9) . . ?
N007 Ru01 N00D 89.24(9) . . ?
N009 Ru01 N005 170.25(10) . . ?
N009 Ru01 N007 76.13(10) . . ?
N009 Ru01 N008 96.17(10) . . ?
N009 Ru01 N00A 92.72(9) . . ?
N009 Ru01 N00D 94.18(10) . . ?
N00A Ru01 N005 94.44(9) . . ?
N00A Ru01 N008 78.82(9) . . ?
N00D Ru01 N005 79.39(9) . . ?
N00D Ru01 N008 94.89(9) . . ?
N00D Ru01 N00A 171.14(9) . . ?
F006 P002 F004 89.48(15) . . ?
F006 P002 F00B 91.25(16) . . ?
F006 P002 F00E 178.32(18) . . ?
F006 P002 F00F 88.98(16) . . ?
F00B P002 F004 178.71(16) . . ?
F00B P002 F00E 88.66(15) . . ?
F00B P002 F00F 90.80(16) . . ?
F00C P002 F004 91.32(16) . . ?
F00C P002 F006 91.23(18) . . ?
F00C P002 F00B 89.72(17) . . ?
F00C P002 F00E 90.45(19) . . ?
F00C P002 F00F 179.43(18) . . ?
F00E P002 F004 90.58(14) . . ?
F00F P002 F004 88.15(15) . . ?
F00F P002 F00E 89.35(17) . . ?
F01D P003 F01L 177.6(3) . . ?
F4 P003 F01D 86.2(3) . . ?
F4 P003 F01L 91.4(3) . . ?
F4 P003 F9 89.7(6) . . ?
F5 P003 F01D 86.7(4) . . ?
F5 P003 F01L 93.3(4) . . ?
F5 P003 F4 85.1(7) . . ?
F5 P003 F9 174.8(8) . . ?
F8 P003 F01D 95.1(4) . . ?
F8 P003 F01L 87.3(4) . . ?
F8 P003 F4 177.8(6) . . ?
F8 P003 F5 96.8(8) . . ?
F8 P003 F9 88.4(7) . . ?
F9 P003 F01D 93.5(3) . . ?
F9 P003 F01L 86.3(3) . . ?
C00P N005 Ru01 113.85(18) . . ?
C00Z N005 Ru01 128.1(2) . . ?
C00Z N005 C00P 117.9(2) . . ?
Ru01 N007 H007 128(2) . . ?
C00M N007 Ru01 118.9(2) . . ?
C00M N007 H007 113(2) . . ?
C00G N008 Ru01 113.62(18) . . ?
C00S N008 Ru01 128.9(2) . . ?
C00S N008 C00G 117.4(2) . . ?
Ru01 N009 H009 125(3) . . ?
C00I N009 Ru01 119.4(2) . . ?
C00I N009 H009 115(3) . . ?
C00N N00A Ru01 114.10(19) . . ?
C012 N00A Ru01 127.4(2) . . ?
C012 N00A C00N 118.5(3) . . ?
C00J N00D Ru01 113.55(18) . . ?
C010 N00D Ru01 128.8(2) . . ?
C010 N00D C00J 117.6(2) . . ?
N008 C00G C00N 116.7(2) . . ?
N008 C00G C00Q 124.1(3) . . ?
C00Q C00G C00N 119.2(3) . . ?
C00W C00H C00I 118.6(3) . . ?
C00Y C00H C00I 120.9(3) . . ?
C00Y C00H C00W 120.5(3) . . ?
N009 C00I C00H 126.9(3) . . ?
N009 C00I C00M 112.7(2) . . ?
C00H C00I C00M 120.4(2) . . ?
N00D C00J C00P 116.8(2) . . ?
N00D C00J C013 123.2(3) . . ?
C013 C00J C00P 119.9(3) . . ?
C010 C00K H00K 119.4 . . ?
C014 C00K H00K 119.4 . . ?
C014 C00K C010 121.1(3) . . ?
C00T C00L H00L 119.9 . . ?
C00V C00L H00L 119.9 . . ?
C00V C00L C00T 120.1(3) . . ?
N007 C00M C00I 112.7(3) . . ?
N007 C00M C00U 128.1(3) . . ?
C00U C00M C00I 119.2(3) . . ?
N00A C00N C00G 116.4(3) . . ?
N00A C00N C00X 122.8(3) . . ?
C00X C00N C00G 120.8(3) . . ?
C00U C00O C00W 120.5(3) . . ?
C01H C00O C00U 117.9(4) . . ?
C01H C00O C00W 121.6(4) . . ?
N005 C00P C00J 116.3(2) . . ?
N005 C00P C00T 123.7(3) . . ?
C00T C00P C00J 120.0(3) . . ?
C00G C00Q C015 116.0(3) . . ?
C00G C00Q C01B 119.4(3) . . ?
C015 C00Q C01B 124.6(3) . . ?
N008 C00S H00S 118.7 . . ?
N008 C00S C011 122.6(3) . . ?
C011 C00S H00S 118.7 . . ?
C00L C00T C017 124.9(3) . . ?
C00P C00T C00L 116.5(3) . . ?
C00P C00T C017 118.6(3) . . ?
C00O C00U C00M 120.0(3) . . ?
C016 C00U C00M 120.8(3) . . ?
C016 C00U C00O 119.2(3) . . ?
C00L C00V H00V 120.0 . . ?
C00L C00V C00Z 120.0(3) . . ?
C00Z C00V H00V 120.0 . . ?
C00H C00W C00O 121.3(3) . . ?
C00H C00W C01A 117.8(3) . . ?
C01A C00W C00O 120.9(3) . . ?
C00N C00X C019 117.9(3) . . ?
C01E C00X C00N 117.7(3) . . ?
C01E C00X C019 124.4(3) . . ?
C00H C00Y H00Y 120.0 . . ?
C01G C00Y C00H 120.0(4) . . ?
C01G C00Y H00Y 120.0 . . ?
N005 C00Z C00V 121.7(3) . . ?
N005 C00Z H00Z 119.1 . . ?
C00V C00Z H00Z 119.1 . . ?
N00D C010 C00K 122.2(3) . . ?
N00D C010 H010 118.9 . . ?
C00K C010 H010 118.9 . . ?
C00S C011 H011 120.1 . . ?
C015 C011 C00S 119.8(3) . . ?
C015 C011 H011 120.1 . . ?
N00A C012 H012 119.2 . . ?
N00A C012 C01F 121.6(3) . . ?
C01F C012 H012 119.2 . . ?
C00J C013 C018 118.4(3) . . ?
C014 C013 C00J 117.0(3) . . ?
C014 C013 C018 124.6(3) . . ?
C00K C014 C013 118.9(3) . . ?
C00K C014 H014 120.6 . . ?
C013 C014 H014 120.6 . . ?
C00Q C015 H015 120.0 . . ?
C011 C015 C00Q 120.0(3) . . ?
C011 C015 H015 120.0 . . ?
C00U C016 H016 111(3) . . ?
C01C C016 C00U 120.7(4) . . ?
C01C C016 H016 125(3) . . ?
C00T C017 H017 119.2 . . ?
C018 C017 C00T 121.6(3) . . ?
C018 C017 H017 119.2 . . ?
C013 C018 H018 119.3 . . ?
C017 C018 C013 121.4(3) . . ?
C017 C018 H018 119.3 . . ?
C00X C019 H019 119.0 . . ?
C01B C019 C00X 122.0(3) . . ?
C01B C019 H019 119.0 . . ?
C00W C01A H01A 119.4 . . ?
C01J C01A C00W 121.1(4) . . ?
C01J C01A H01A 119.4 . . ?
C00Q C01B H01B 119.6 . . ?
C019 C01B C00Q 120.7(3) . . ?
C019 C01B H01B 119.6 . . ?
C016 C01C H01C 120.1 . . ?
C01M C01C C016 119.8(4) . . ?
C01M C01C H01C 120.1 . . ?
C00X C01E H01E 120.4 . . ?
C01F C01E C00X 119.2(3) . . ?
C01F C01E H01E 120.4 . . ?
C012 C01F H01F 119.9 . . ?
C01E C01F C012 120.3(3) . . ?
C01E C01F H01F 119.9 . . ?
C00Y C01G H01G 120.0 . . ?
C01J C01G C00Y 120.0(4) . . ?
C01J C01G H01G 120.0 . . ?
C00O C01H H01H 119.2 . . ?
C01M C01H C00O 121.7(4) . . ?
C01M C01H H01H 119.2 . . ?
N01K C01I C01O 176.2(6) . . ?
C01A C01J H01J 119.7 . . ?
C01G C01J C01A 120.6(4) . . ?
C01G C01J H01J 119.7 . . ?
C01C C01M H01M 119.7 . . ?
C01H C01M C01C 120.7(3) . . ?
C01H C01M H01M 119.7 . . ?
C01I C01O H01D 109.5 . . ?
C01I C01O H01I 109.5 . . ?
C01I C01O H01K 109.5 . . ?
H01D C01O H01I 109.5 . . ?
H01D C01O H01K 109.5 . . ?
H01I C01O H01K 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
Ru01 N005 C00P C00J -2.5(3) . . . . ?
Ru01 N005 C00P C00T 176.6(2) . . . . ?
Ru01 N005 C00Z C00V -176.1(2) . . . . ?
Ru01 N007 C00M C00I 4.8(3) . . . . ?
Ru01 N007 C00M C00U -174.6(2) . . . . ?
Ru01 N008 C00G C00N -5.5(3) . . . . ?
Ru01 N008 C00G C00Q 175.9(2) . . . . ?
Ru01 N008 C00S C011 -174.1(2) . . . . ?
Ru01 N009 C00I C00H 176.7(2) . . . . ?
Ru01 N009 C00I C00M -1.2(3) . . . . ?
Ru01 N00A C00N C00G 1.9(3) . . . . ?
Ru01 N00A C00N C00X -178.3(2) . . . . ?
Ru01 N00A C012 C01F 179.5(2) . . . . ?
Ru01 N00D C00J C00P 0.3(3) . . . . ?
Ru01 N00D C00J C013 -177.5(2) . . . . ?
Ru01 N00D C010 C00K 177.2(2) . . . . ?
N005 C00P C00T C00L -1.0(4) . . . . ?
N005 C00P C00T C017 -179.7(3) . . . . ?
N007 C00M C00U C00O 178.4(3) . . . . ?
N007 C00M C00U C016 -0.5(5) . . . . ?
N008 C00G C00N N00A 2.4(4) . . . . ?
N008 C00G C00N C00X -177.4(3) . . . . ?
N008 C00G C00Q C015 -1.1(4) . . . . ?
N008 C00G C00Q C01B 179.3(3) . . . . ?
N008 C00S C011 C015 -1.2(5) . . . . ?
N009 C00I C00M N007 -2.3(4) . . . . ?
N009 C00I C00M C00U 177.2(3) . . . . ?
N00A C00N C00X C019 177.9(3) . . . . ?
N00A C00N C00X C01E -1.8(5) . . . . ?
N00A C012 C01F C01E -0.8(5) . . . . ?
N00D C00J C00P N005 1.5(4) . . . . ?
N00D C00J C00P C00T -177.7(2) . . . . ?
N00D C00J C013 C014 -1.1(4) . . . . ?
N00D C00J C013 C018 178.7(3) . . . . ?
C00G N008 C00S C011 1.4(4) . . . . ?
C00G C00N C00X C019 -2.3(5) . . . . ?
C00G C00N C00X C01E 178.0(3) . . . . ?
C00G C00Q C015 C011 1.3(5) . . . . ?
C00G C00Q C01B C019 -1.6(6) . . . . ?
C00H C00I C00M N007 179.6(3) . . . . ?
C00H C00I C00M C00U -0.9(4) . . . . ?
C00H C00W C01A C01J -1.0(5) . . . . ?
C00H C00Y C01G C01J 0.2(6) . . . . ?
C00I C00H C00W C00O 0.3(4) . . . . ?
C00I C00H C00W C01A -178.4(3) . . . . ?
C00I C00H C00Y C01G 178.8(3) . . . . ?
C00I C00M C00U C00O -1.0(4) . . . . ?
C00I C00M C00U C016 -179.9(3) . . . . ?
C00J N00D C010 C00K 0.0(4) . . . . ?
C00J C00P C00T C00L 178.1(3) . . . . ?
C00J C00P C00T C017 -0.6(4) . . . . ?
C00J C013 C014 C00K 2.0(5) . . . . ?
C00J C013 C018 C017 -1.8(5) . . . . ?
C00L C00T C017 C018 -178.8(3) . . . . ?
C00L C00V C00Z N005 1.3(5) . . . . ?
C00M C00U C016 C01C 178.2(3) . . . . ?
C00N N00A C012 C01F 0.6(5) . . . . ?
C00N C00G C00Q C015 -179.7(3) . . . . ?
C00N C00G C00Q C01B 0.7(5) . . . . ?
C00N C00X C019 C01B 1.5(6) . . . . ?
C00N C00X C01E C01F 1.6(5) . . . . ?
C00O C00U C016 C01C -0.6(5) . . . . ?
C00O C00W C01A C01J -179.7(3) . . . . ?
C00O C01H C01M C01C -1.0(7) . . . . ?
C00P N005 C00Z C00V -0.2(4) . . . . ?
C00P C00J C013 C014 -178.9(3) . . . . ?
C00P C00J C013 C018 0.9(4) . . . . ?
C00P C00T C017 C018 -0.3(5) . . . . ?
C00Q C00G C00N N00A -178.9(3) . . . . ?
C00Q C00G C00N C00X 1.2(4) . . . . ?
C00S N008 C00G C00N 178.3(3) . . . . ?
C00S N008 C00G C00Q -0.3(4) . . . . ?
C00S C011 C015 C00Q -0.3(5) . . . . ?
C00T C00L C00V C00Z -2.2(5) . . . . ?
C00T C017 C018 C013 1.5(6) . . . . ?
C00U C00O C00W C00H -2.3(5) . . . . ?
C00U C00O C00W C01A 176.4(3) . . . . ?
C00U C00O C01H C01M -1.4(6) . . . . ?
C00U C016 C01C C01M -1.8(6) . . . . ?
C00V C00L C00T C00P 2.0(5) . . . . ?
C00V C00L C00T C017 -179.4(4) . . . . ?
C00W C00H C00I N009 -176.6(3) . . . . ?
C00W C00H C00I C00M 1.2(4) . . . . ?
C00W C00H C00Y C01G -1.0(5) . . . . ?
C00W C00O C00U C00M 2.6(5) . . . . ?
C00W C00O C00U C016 -178.6(3) . . . . ?
C00W C00O C01H C01M 179.3(4) . . . . ?
C00W C01A C01J C01G 0.3(6) . . . . ?
C00X C019 C01B C00Q 0.4(6) . . . . ?
C00X C01E C01F C012 -0.3(5) . . . . ?
C00Y C00H C00I N009 3.6(5) . . . . ?
C00Y C00H C00I C00M -178.5(3) . . . . ?
C00Y C00H C00W C00O -179.9(3) . . . . ?
C00Y C00H C00W C01A 1.4(5) . . . . ?
C00Y C01G C01J C01A 0.1(6) . . . . ?
C00Z N005 C00P C00J -179.0(3) . . . . ?
C00Z N005 C00P C00T 0.1(4) . . . . ?
C010 N00D C00J C00P 177.9(3) . . . . ?
C010 N00D C00J C013 0.1(4) . . . . ?
C010 C00K C014 C013 -2.0(5) . . . . ?
C012 N00A C00N C00G -179.1(3) . . . . ?
C012 N00A C00N C00X 0.7(4) . . . . ?
C013 C00J C00P N005 179.4(2) . . . . ?
C013 C00J C00P C00T 0.3(4) . . . . ?
C014 C00K C010 N00D 1.0(5) . . . . ?
C014 C013 C018 C017 178.0(4) . . . . ?
C015 C00Q C01B C019 178.9(4) . . . . ?
C016 C01C C01M C01H 2.6(7) . . . . ?
C018 C013 C014 C00K -177.8(3) . . . . ?
C019 C00X C01E C01F -178.1(3) . . . . ?
C01B C00Q C015 C011 -179.1(4) . . . . ?
C01E C00X C019 C01B -178.8(4) . . . . ?
C01H C00O C00U C00M -176.7(3) . . . . ?
C01H C00O C00U C016 2.2(5) . . . . ?
C01H C00O C00W C00H 177.0(3) . . . . ?
C01H C00O C00W C01A -4.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 416.1 85.5 ?
2 -0.500 0.500 0.000 416.1 85.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.952
_oxdiff_exptl_absorpt_empirical_full_min 0.337
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
