#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:58:51 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/47/1574731.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574731
loop_
_publ_author_name
'Sievers, Robin'
'Hartmann, Nick'
'Riemann, Paulin S.'
'Streit, Tim-Niclas'
'Malischewski, Moritz'
_publ_section_title
;
 Stimulus-responsive metallocenes: a photo/thermal switch enabled by the
 perfluorinated Cp* ligand
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              11949
_journal_page_last               11953
_journal_paper_doi               10.1039/D5SC02784E
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C11 H14 N3 Ru, C H2 Cl2, C10 F15'
_chemical_formula_sum            'C22 H16 Cl2 F15 N3 Ru'
_chemical_formula_weight         779.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-04-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-03 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.484(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6437(10)
_cell_length_b                   11.1515(9)
_cell_length_c                   12.2040(11)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.029
_cell_measurement_theta_min      2.610
_cell_volume                     1418.3(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24628
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.044
_diffrn_reflns_theta_max         25.044
_diffrn_reflns_theta_min         2.610
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0981 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.8529.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(6)
_refine_ls_extinction_coef       0.0042(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5005
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0415
_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)+(0.0381P)²+4.7050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4617
_reflns_number_total             5005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02784e2.cif
_cod_data_source_block           sad_a
_cod_depositor_comments
'Adding full bibliography for 1574729--1574731.cif.'
_cod_database_code               1574731
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.919
_shelx_estimated_absorpt_t_min   0.919
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.53(6)
 0.47(6)
2. 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
3. Restrained distances
 C00X-C00Y \\sim C4-C1
 with sigma of 0.02
 C00X-C015 \\sim C4-C3
 with sigma of 0.02
 C00Y-C014 \\sim C1-C0
 with sigma of 0.02
 C014-C016 \\sim C0-C2
 with sigma of 0.02
 C015-C016 \\sim C3-C2
 with sigma of 0.02
 Ru01-C00X \\sim Ru01-C4
 with sigma of 0.04
 Ru01-C00Y \\sim Ru01-C1
 with sigma of 0.04
 Ru01-C014 \\sim Ru01-C0
 with sigma of 0.04
 Ru01-C015 \\sim Ru01-C3
 with sigma of 0.04
 Ru01-C016 \\sim Ru01-C2
 with sigma of 0.04
 C00X-C014 \\sim C4-C0
 with sigma of 0.04
 C00X-C016 \\sim C4-C2
 with sigma of 0.04
 C00Y-C015 \\sim C1-C3
 with sigma of 0.04
 C00Y-C016 \\sim C1-C2
 with sigma of 0.04
 C014-C015 \\sim C0-C3
 with sigma of 0.04
4. Others
 Sof(C1)=Sof(H1)=Sof(C0)=Sof(H0)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(H4)=1-FVAR(1)
 Sof(C00X)=Sof(H00X)=Sof(C00Y)=Sof(H00Y)=Sof(C014)=Sof(H014)=Sof(C015)=
 Sof(H015)=Sof(C016)=Sof(H016)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B)
5.b Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C00Y(H00Y), C014(H014), C015(H015), C016(H016), C1(H1), C0(H0),
 C2(H2), C3(H3), C4(H4)
5.c Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C), C00S(H00D,H00E,H00F), C00W(H00G,H00H,H00I)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.07875(5) 0.21283(6) 0.04767(5) 0.02217(19) Uani 1 1 d D . . . .
Cl02 Cl 0.9461(2) 0.8829(2) 0.5683(3) 0.0475(6) Uani 1 1 d . . . . .
Cl03 Cl 1.0758(3) 1.0589(3) 0.7599(3) 0.0568(7) Uani 1 1 d . . . . .
N004 N 0.1515(6) 0.3001(6) -0.0585(6) 0.0246(15) Uani 1 1 d . . . . .
N005 N 0.2055(7) 0.3142(6) 0.1943(7) 0.0251(15) Uani 1 1 d . . . . .
F006 F 0.4579(6) 0.2962(7) 0.0770(6) 0.066(2) Uani 1 1 d . . . . .
F007 F 0.8970(6) 0.3852(7) 0.6356(6) 0.0602(18) Uani 1 1 d . . . . .
F008 F 0.6242(7) 0.1275(5) 0.3950(6) 0.0604(19) Uani 1 1 d . . . . .
F009 F 0.6013(10) 0.1733(6) 0.1832(7) 0.078(3) Uani 1 1 d . . . . .
F00A F 0.5679(7) 0.6736(6) 0.1661(7) 0.067(2) Uani 1 1 d . . . . .
F00B F 0.6492(7) 0.3156(7) 0.0988(6) 0.0596(18) Uani 1 1 d . . . . .
N00C N 0.2314(7) 0.0944(6) 0.0966(6) 0.0264(15) Uani 1 1 d . . . . .
C00D C 0.2713(7) 0.3692(7) 0.2788(7) 0.0233(17) Uani 1 1 d . . . . .
F00E F 0.5994(7) 0.6492(6) 0.5260(7) 0.065(2) Uani 1 1 d . . . . .
F00F F 0.5261(10) 0.5215(7) 0.0574(6) 0.089(3) Uani 1 1 d . . . . .
F00G F 0.7030(9) 0.7290(9) 0.4388(10) 0.108(4) Uani 1 1 d . . . . .
F00H F 0.7720(8) 0.1959(8) 0.5567(6) 0.087(3) Uani 1 1 d . . . . .
C00I C 0.4195(9) -0.0576(8) 0.1726(9) 0.033(2) Uani 1 1 d . . . . .
H00A H 0.448792 -0.069145 0.109557 0.050 Uiso 1 1 calc R U . . .
H00B H 0.389539 -0.134222 0.189699 0.050 Uiso 1 1 calc R U . . .
H00C H 0.490613 -0.027428 0.247630 0.050 Uiso 1 1 calc R U . . .
F00J F 0.5021(7) 0.6996(8) 0.3448(7) 0.070(2) Uani 1 1 d . . . . .
F00K F 0.8079(7) 0.1590(6) 0.4029(9) 0.076(2) Uani 1 1 d . . . . .
C00L C 0.3155(8) 0.0282(7) 0.1299(8) 0.0248(18) Uani 1 1 d . . . . .
F00M F 0.3959(7) 0.5803(8) 0.1233(8) 0.086(3) Uani 1 1 d . . . . .
C00N C 0.7012(7) 0.4306(8) 0.4659(8) 0.0271(18) Uani 1 1 d . . . . .
C00O C 0.6392(8) 0.5289(8) 0.3879(8) 0.0269(18) Uani 1 1 d . . . . .
F00P F 0.7365(8) 0.4069(12) 0.6693(6) 0.109(4) Uani 1 1 d . . . . .
C00Q C 0.1857(8) 0.3460(8) -0.1213(8) 0.0266(18) Uani 1 1 d . . . . .
C00R C 0.6146(7) 0.3655(7) 0.2680(7) 0.0222(16) Uani 1 1 d . . . . .
C00S C 0.3516(9) 0.4390(8) 0.3840(8) 0.0314(19) Uani 1 1 d . . . . .
H00D H 0.350833 0.522917 0.359771 0.047 Uiso 1 1 calc R U . . .
H00E H 0.439539 0.408072 0.418604 0.047 Uiso 1 1 calc R U . . .
H00F H 0.319268 0.433770 0.445505 0.047 Uiso 1 1 calc R U . . .
C00T C 0.5811(9) 0.2879(9) 0.1583(9) 0.032(2) Uani 1 1 d . . . . .
C00U C 0.6842(8) 0.3293(8) 0.3918(8) 0.0237(18) Uani 1 1 d . . . . .
F00V F 0.8231(9) 0.5602(8) 0.6301(7) 0.092(3) Uani 1 1 d . . . . .
C00W C 0.2307(9) 0.4067(9) -0.2015(9) 0.037(2) Uani 1 1 d . . . . .
H00G H 0.156700 0.432140 -0.276718 0.056 Uiso 1 1 calc R U . . .
H00H H 0.283680 0.351450 -0.221920 0.056 Uiso 1 1 calc R U . . .
H00I H 0.281690 0.477055 -0.159364 0.056 Uiso 1 1 calc R U . . .
C00X C -0.0442(13) 0.0940(15) 0.0842(13) 0.023(4) Uiso 0.58(2) 1 d D . P A 1
H00X H -0.013581 0.027920 0.138837 0.028 Uiso 0.58(2) 1 calc R U P A 1
C00Y C -0.0784(14) 0.0908(14) -0.0465(17) 0.021(4) Uiso 0.58(2) 1 d D . P A 1
H00Y H -0.076156 0.023879 -0.093643 0.025 Uiso 0.58(2) 1 calc R U P A 1
C00Z C 0.5883(8) 0.4883(7) 0.2665(8) 0.0247(17) Uani 1 1 d . . . . .
C010 C 0.7219(8) 0.2068(14) 0.4349(8) 0.045(2) Uani 1 1 d . . . . .
C011 C 0.5181(9) 0.5643(8) 0.1553(8) 0.036(2) Uani 1 1 d . . . . .
C012 C 1.0593(9) 0.9995(10) 0.6212(9) 0.038(2) Uani 1 1 d . . . . .
H01A H 1.143441 0.968781 0.631968 0.046 Uiso 1 1 calc R U . . .
H01B H 1.032571 1.064032 0.559033 0.046 Uiso 1 1 calc R U . . .
C013 C 0.7857(12) 0.4404(12) 0.6000(10) 0.055(3) Uani 1 1 d . . . . .
C014 C -0.1168(12) 0.214(2) -0.0884(13) 0.029(4) Uiso 0.58(2) 1 d D . P A 1
H014 H -0.145832 0.241530 -0.169985 0.035 Uiso 0.58(2) 1 calc R U P A 1
C015 C -0.0638(12) 0.209(2) 0.1154(13) 0.027(4) Uiso 0.58(2) 1 d D . P A 1
H015 H -0.052099 0.234126 0.194149 0.033 Uiso 0.58(2) 1 calc R U P A 1
C016 C -0.1036(15) 0.2829(13) 0.012(2) 0.031(4) Uiso 0.58(2) 1 d D . P A 1
H016 H -0.119153 0.366688 0.010325 0.038 Uiso 0.58(2) 1 calc R U P A 1
C017 C 0.6203(12) 0.6514(9) 0.4269(10) 0.050(3) Uani 1 1 d . . . . .
C1 C -0.072(2) 0.0795(16) -0.009(2) 0.026(6) Uiso 0.42(2) 1 d D . P A 2
H1 H -0.057619 -0.003515 -0.014507 0.031 Uiso 0.42(2) 1 calc R U P A 2
C0 C -0.1086(19) 0.167(2) -0.1057(16) 0.023(5) Uiso 0.42(2) 1 d D . P A 2
H0 H -0.122887 0.153199 -0.187640 0.027 Uiso 0.42(2) 1 calc R U P A 2
C2 C -0.1184(17) 0.2772(17) -0.054(2) 0.020(5) Uiso 0.42(2) 1 d D . P A 2
H2 H -0.140407 0.351294 -0.097179 0.024 Uiso 0.42(2) 1 calc R U P A 2
C3 C -0.092(2) 0.262(2) 0.066(2) 0.028(6) Uiso 0.42(2) 1 d D . P A 2
H3 H -0.092871 0.324485 0.119284 0.034 Uiso 0.42(2) 1 calc R U P A 2
C4 C -0.063(2) 0.143(3) 0.099(2) 0.040(7) Uiso 0.42(2) 1 d D . P A 2
H4 H -0.041321 0.108821 0.177562 0.049 Uiso 0.42(2) 1 calc R U P A 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N004 Ru01 C00X 156.4(5) . . ?
N004 Ru01 C00Y 116.6(5) . . ?
N004 Ru01 C014 95.9(4) . . ?
N004 Ru01 C015 147.5(7) . . ?
N004 Ru01 C016 110.4(6) . . ?
N004 Ru01 C1 128.4(7) . . ?
N004 Ru01 C2 96.2(6) . . ?
N004 Ru01 C3 126.4(8) . . ?
N004 Ru01 C4 158.2(7) . . ?
N005 Ru01 N004 87.2(3) . . ?
N005 Ru01 N00C 84.8(3) . . ?
N005 Ru01 C00X 116.3(5) . . ?
N005 Ru01 C00Y 155.8(5) . . ?
N005 Ru01 C014 140.3(7) . . ?
N005 Ru01 C015 93.0(4) . . ?
N005 Ru01 C016 103.8(6) . . ?
N005 Ru01 C1 144.3(7) . . ?
N005 Ru01 C2 118.3(6) . . ?
N005 Ru01 C3 95.9(6) . . ?
N005 Ru01 C4 106.7(7) . . ?
N00C Ru01 N004 86.7(3) . . ?
N00C Ru01 C00X 96.5(5) . . ?
N00C Ru01 C00Y 99.6(4) . . ?
N00C Ru01 C014 134.8(7) . . ?
N00C Ru01 C015 125.7(6) . . ?
N00C Ru01 C016 160.9(5) . . ?
N00C Ru01 C1 97.2(6) . . ?
N00C Ru01 C2 156.7(6) . . ?
N00C Ru01 C3 146.9(8) . . ?
N00C Ru01 C4 110.7(8) . . ?
C00X Ru01 C00Y 39.8(6) . . ?
C00X Ru01 C015 37.7(6) . . ?
C00Y Ru01 C015 65.0(6) . . ?
C014 Ru01 C00X 65.4(6) . . ?
C014 Ru01 C00Y 39.7(7) . . ?
C014 Ru01 C015 64.1(5) . . ?
C016 Ru01 C00X 64.4(6) . . ?
C016 Ru01 C00Y 65.7(6) . . ?
C016 Ru01 C014 38.4(7) . . ?
C016 Ru01 C015 38.2(6) . . ?
C1 Ru01 C2 63.0(7) . . ?
C1 Ru01 C3 63.7(7) . . ?
C3 Ru01 C2 36.8(7) . . ?
C4 Ru01 C1 39.4(8) . . ?
C4 Ru01 C2 62.6(8) . . ?
C4 Ru01 C3 37.5(8) . . ?
C00Q N004 Ru01 176.6(7) . . ?
C00D N005 Ru01 176.1(6) . . ?
C00L N00C Ru01 176.1(7) . . ?
N005 C00D C00S 179.1(9) . . ?
H00A C00I H00B 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00B C00I H00C 109.5 . . ?
C00L C00I H00A 109.5 . . ?
C00L C00I H00B 109.5 . . ?
C00L C00I H00C 109.5 . . ?
N00C C00L C00I 178.5(9) . . ?
C00O C00N C013 124.7(9) . . ?
C00U C00N C00O 107.8(7) . . ?
C00U C00N C013 126.9(9) . . ?
C00N C00O C017 126.5(8) . . ?
C00Z C00O C00N 108.0(7) . . ?
C00Z C00O C017 125.3(8) . . ?
N004 C00Q C00W 179.3(10) . . ?
C00U C00R C00T 126.0(8) . . ?
C00Z C00R C00T 125.9(8) . . ?
C00Z C00R C00U 108.0(7) . . ?
C00D C00S H00D 109.5 . . ?
C00D C00S H00E 109.5 . . ?
C00D C00S H00F 109.5 . . ?
H00D C00S H00E 109.5 . . ?
H00D C00S H00F 109.5 . . ?
H00E C00S H00F 109.5 . . ?
F006 C00T C00R 113.0(7) . . ?
F009 C00T F006 105.2(9) . . ?
F009 C00T F00B 105.3(9) . . ?
F009 C00T C00R 114.2(9) . . ?
F00B C00T F006 106.4(8) . . ?
F00B C00T C00R 112.0(8) . . ?
C00N C00U C00R 107.9(7) . . ?
C00N C00U C010 125.9(8) . . ?
C00R C00U C010 126.0(8) . . ?
C00Q C00W H00G 109.5 . . ?
C00Q C00W H00H 109.5 . . ?
C00Q C00W H00I 109.5 . . ?
H00G C00W H00H 109.5 . . ?
H00G C00W H00I 109.5 . . ?
H00H C00W H00I 109.5 . . ?
Ru01 C00X H00X 123.4 . . ?
C00Y C00X Ru01 70.7(7) . . ?
C00Y C00X H00X 125.6 . . ?
C015 C00X Ru01 72.0(8) . . ?
C015 C00X H00X 125.6 . . ?
C015 C00X C00Y 108.9(12) . . ?
Ru01 C00Y H00Y 124.9 . . ?
C00X C00Y Ru01 69.5(8) . . ?
C00X C00Y H00Y 127.7 . . ?
C014 C00Y Ru01 69.5(8) . . ?
C014 C00Y C00X 104.6(13) . . ?
C014 C00Y H00Y 127.7 . . ?
C00O C00Z C011 125.3(8) . . ?
C00R C00Z C00O 108.3(7) . . ?
C00R C00Z C011 126.4(8) . . ?
F008 C010 C00U 114.4(8) . . ?
F00H C010 F008 102.8(9) . . ?
F00H C010 C00U 113.4(11) . . ?
F00K C010 F008 104.8(11) . . ?
F00K C010 F00H 106.1(9) . . ?
F00K C010 C00U 114.3(9) . . ?
F00A C011 C00Z 113.0(8) . . ?
F00F C011 F00A 102.5(9) . . ?
F00F C011 C00Z 112.6(7) . . ?
F00M C011 F00A 105.8(8) . . ?
F00M C011 F00F 106.5(9) . . ?
F00M C011 C00Z 115.5(8) . . ?
Cl02 C012 H01A 109.2 . . ?
Cl02 C012 H01B 109.2 . . ?
Cl03 C012 Cl02 112.2(5) . . ?
Cl03 C012 H01A 109.2 . . ?
Cl03 C012 H01B 109.2 . . ?
H01A C012 H01B 107.9 . . ?
F007 C013 C00N 113.4(9) . . ?
F007 C013 F00V 102.3(10) . . ?
F00P C013 F007 108.2(11) . . ?
F00P C013 C00N 115.9(10) . . ?
F00P C013 F00V 106.6(11) . . ?
F00V C013 C00N 109.4(10) . . ?
Ru01 C014 H014 125.0 . . ?
C00Y C014 Ru01 70.8(8) . . ?
C00Y C014 H014 125.8 . . ?
C016 C014 Ru01 70.0(8) . . ?
C016 C014 C00Y 108.4(13) . . ?
C016 C014 H014 125.8 . . ?
Ru01 C015 H015 126.4 . . ?
C00X C015 Ru01 70.4(7) . . ?
C00X C015 H015 125.5 . . ?
C00X C015 C016 109.0(12) . . ?
C016 C015 Ru01 69.3(8) . . ?
C016 C015 H015 125.5 . . ?
Ru01 C016 H016 122.1 . . ?
C014 C016 Ru01 71.6(8) . . ?
C014 C016 C015 109.1(14) . . ?
C014 C016 H016 125.4 . . ?
C015 C016 Ru01 72.5(8) . . ?
C015 C016 H016 125.4 . . ?
F00E C017 F00J 97.9(9) . . ?
F00E C017 C00O 112.6(9) . . ?
F00G C017 F00E 110.4(10) . . ?
F00G C017 F00J 106.1(11) . . ?
F00G C017 C00O 117.0(10) . . ?
F00J C017 C00O 111.1(9) . . ?
Ru01 C1 H1 122.9 . . ?
C0 C1 Ru01 72.3(11) . . ?
C0 C1 H1 126.5 . . ?
C0 C1 C4 106.9(17) . . ?
C4 C1 Ru01 70.0(12) . . ?
C4 C1 H1 126.5 . . ?
Ru01 C0 H0 124.9 . . ?
C1 C0 Ru01 69.2(10) . . ?
C1 C0 H0 126.9 . . ?
C2 C0 Ru01 70.5(11) . . ?
C2 C0 C1 106.1(16) . . ?
C2 C0 H0 126.9 . . ?
Ru01 C2 H2 123.7 . . ?
C0 C2 Ru01 72.2(10) . . ?
C0 C2 H2 124.8 . . ?
C3 C2 Ru01 70.9(11) . . ?
C3 C2 C0 110.5(16) . . ?
C3 C2 H2 124.8 . . ?
Ru01 C3 H3 123.2 . . ?
C2 C3 Ru01 72.3(11) . . ?
C2 C3 H3 125.2 . . ?
C2 C3 C4 109.6(17) . . ?
C4 C3 Ru01 70.9(14) . . ?
C4 C3 H3 125.2 . . ?
Ru01 C4 H4 122.8 . . ?
C1 C4 Ru01 70.7(12) . . ?
C1 C4 H4 126.5 . . ?
C3 C4 Ru01 71.7(13) . . ?
C3 C4 C1 106.9(18) . . ?
C3 C4 H4 126.5 . . ?
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 N004 2.079(7) . ?
Ru01 N005 2.074(7) . ?
Ru01 N00C 2.077(7) . ?
Ru01 C00X 2.139(13) . ?
Ru01 C00Y 2.155(14) . ?
Ru01 C014 2.138(12) . ?
Ru01 C015 2.159(11) . ?
Ru01 C016 2.118(15) . ?
Ru01 C1 2.168(19) . ?
Ru01 C2 2.188(17) . ?
Ru01 C3 2.17(2) . ?
Ru01 C4 2.16(2) . ?
Cl02 C012 1.757(10) . ?
Cl03 C012 1.746(10) . ?
N004 C00Q 1.131(11) . ?
N005 C00D 1.150(10) . ?
F006 C00T 1.335(11) . ?
F007 C013 1.321(13) . ?
F008 C010 1.349(14) . ?
F009 C00T 1.311(12) . ?
F00A C011 1.331(11) . ?
F00B C00T 1.328(11) . ?
N00C C00L 1.147(11) . ?
C00D C00S 1.435(12) . ?
F00E C017 1.336(13) . ?
F00F C011 1.328(11) . ?
F00G C017 1.253(13) . ?
F00H C010 1.338(11) . ?
C00I H00A 0.9800 . ?
C00I H00B 0.9800 . ?
C00I H00C 0.9800 . ?
C00I C00L 1.445(11) . ?
F00J C017 1.399(14) . ?
F00K C010 1.336(13) . ?
F00M C011 1.309(12) . ?
C00N C00O 1.420(12) . ?
C00N C00U 1.405(12) . ?
C00N C013 1.491(14) . ?
C00O C00Z 1.403(12) . ?
C00O C017 1.495(13) . ?
F00P C013 1.270(14) . ?
C00Q C00W 1.465(12) . ?
C00R C00T 1.492(12) . ?
C00R C00U 1.418(11) . ?
C00R C00Z 1.402(12) . ?
C00S H00D 0.9800 . ?
C00S H00E 0.9800 . ?
C00S H00F 0.9800 . ?
C00U C010 1.460(16) . ?
F00V C013 1.403(15) . ?
C00W H00G 0.9800 . ?
C00W H00H 0.9800 . ?
C00W H00I 0.9800 . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.46(2) . ?
C00X C015 1.39(2) . ?
C00Y H00Y 0.9500 . ?
C00Y C014 1.46(2) . ?
C00Z C011 1.495(12) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C014 H014 0.9500 . ?
C014 C016 1.40(2) . ?
C015 H015 0.9500 . ?
C015 C016 1.40(2) . ?
C016 H016 0.9500 . ?
C1 H1 0.9500 . ?
C1 C0 1.44(3) . ?
C1 C4 1.46(3) . ?
C0 H0 0.9500 . ?
C0 C2 1.41(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.37(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(3) . ?
C4 H4 0.9500 . ?
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 C00X C00Y C014 -61.1(9) . . . . ?
Ru01 C00X C015 C016 58.7(10) . . . . ?
Ru01 C00Y C014 C016 -60.2(10) . . . . ?
Ru01 C014 C016 C015 -63.2(10) . . . . ?
Ru01 C015 C016 C014 62.6(10) . . . . ?
Ru01 C1 C0 C2 -61.3(13) . . . . ?
Ru01 C1 C4 C3 62.9(17) . . . . ?
Ru01 C0 C2 C3 -60.9(14) . . . . ?
Ru01 C2 C3 C4 -61.4(17) . . . . ?
Ru01 C3 C4 C1 -62.3(16) . . . . ?
C00N C00O C00Z C00R 1.7(9) . . . . ?
C00N C00O C00Z C011 -178.4(8) . . . . ?
C00N C00O C017 F00E -35.3(15) . . . . ?
C00N C00O C017 F00G 94.1(13) . . . . ?
C00N C00O C017 F00J -144.0(9) . . . . ?
C00N C00U C010 F008 120.2(9) . . . . ?
C00N C00U C010 F00H 2.7(13) . . . . ?
C00N C00U C010 F00K -119.0(10) . . . . ?
C00O C00N C00U C00R 1.4(9) . . . . ?
C00O C00N C00U C010 -173.8(8) . . . . ?
C00O C00N C013 F007 -130.0(10) . . . . ?
C00O C00N C013 F00P 104.0(13) . . . . ?
C00O C00N C013 F00V -16.5(13) . . . . ?
C00O C00Z C011 F00A 38.7(12) . . . . ?
C00O C00Z C011 F00F 154.2(9) . . . . ?
C00O C00Z C011 F00M -83.3(12) . . . . ?
C00R C00U C010 F008 -54.3(13) . . . . ?
C00R C00U C010 F00H -171.7(8) . . . . ?
C00R C00U C010 F00K 66.6(12) . . . . ?
C00R C00Z C011 F00A -141.4(9) . . . . ?
C00R C00Z C011 F00F -25.9(14) . . . . ?
C00R C00Z C011 F00M 96.6(11) . . . . ?
C00T C00R C00U C00N 176.7(8) . . . . ?
C00T C00R C00U C010 -8.1(14) . . . . ?
C00T C00R C00Z C00O -177.9(8) . . . . ?
C00T C00R C00Z C011 2.2(14) . . . . ?
C00U C00N C00O C00Z -1.9(9) . . . . ?
C00U C00N C00O C017 173.0(9) . . . . ?
C00U C00N C013 F007 39.7(15) . . . . ?
C00U C00N C013 F00P -86.4(14) . . . . ?
C00U C00N C013 F00V 153.1(9) . . . . ?
C00U C00R C00T F006 131.8(9) . . . . ?
C00U C00R C00T F009 11.6(14) . . . . ?
C00U C00R C00T F00B -108.0(10) . . . . ?
C00U C00R C00Z C00O -0.8(9) . . . . ?
C00U C00R C00Z C011 179.3(8) . . . . ?
C00X C00Y C014 Ru01 61.1(9) . . . . ?
C00X C00Y C014 C016 0.9(15) . . . . ?
C00X C015 C016 Ru01 -59.3(9) . . . . ?
C00X C015 C016 C014 3.3(16) . . . . ?
C00Y C00X C015 Ru01 -61.4(9) . . . . ?
C00Y C00X C015 C016 -2.7(16) . . . . ?
C00Y C014 C016 Ru01 60.7(10) . . . . ?
C00Y C014 C016 C015 -2.5(16) . . . . ?
C00Z C00O C017 F00E 138.8(9) . . . . ?
C00Z C00O C017 F00G -91.8(14) . . . . ?
C00Z C00O C017 F00J 30.2(13) . . . . ?
C00Z C00R C00T F006 -51.6(12) . . . . ?
C00Z C00R C00T F009 -171.8(9) . . . . ?
C00Z C00R C00T F00B 68.6(11) . . . . ?
C00Z C00R C00U C00N -0.4(9) . . . . ?
C00Z C00R C00U C010 174.9(8) . . . . ?
C013 C00N C00O C00Z 169.3(9) . . . . ?
C013 C00N C00O C017 -15.7(14) . . . . ?
C013 C00N C00U C00R -169.6(9) . . . . ?
C013 C00N C00U C010 15.1(14) . . . . ?
C015 C00X C00Y Ru01 62.2(9) . . . . ?
C015 C00X C00Y C014 1.1(15) . . . . ?
C017 C00O C00Z C00R -173.4(9) . . . . ?
C017 C00O C00Z C011 6.5(14) . . . . ?
C1 C0 C2 Ru01 60.4(13) . . . . ?
C1 C0 C2 C3 0(2) . . . . ?
C0 C1 C4 Ru01 -63.3(14) . . . . ?
C0 C1 C4 C3 0(3) . . . . ?
C0 C2 C3 Ru01 61.7(14) . . . . ?
C0 C2 C3 C4 0(3) . . . . ?
C2 C3 C4 Ru01 62.3(15) . . . . ?
C2 C3 C4 C1 0(3) . . . . ?
C4 C1 C0 Ru01 61.8(15) . . . . ?
C4 C1 C0 C2 1(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(6)
2 0.47(6)
