# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_mo_mm_rs_rsfcdppe_0m
_database_code_depnum_ccdc_archive 'CCDC 2440856'
loop_
_audit_author_name
_audit_author_address
'Robin Sievers'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2025-04-03 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2025-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H32 Fe N P2, 2(C H2 Cl2), C10 F15'
_chemical_formula_sum            'C45 H36 Cl4 F15 Fe N P2'
_chemical_formula_weight         1135.34
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   15.9310(9)
_cell_length_b                   15.9306(11)
_cell_length_c                   18.5289(13)
_cell_angle_alpha                90
_cell_angle_beta                 89.979(3)
_cell_angle_gamma                90
_cell_volume                     4702.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.334
_cell_measurement_theta_min      2.199
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1110 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.8401.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            77532
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         1.808
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.981
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                16515
_reflns_number_total             19069
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         19069
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      0.842
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1967
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(2)
 0.03(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: Cl00(0.5) Cl(0.5) F01B(0.6) F03G(0.6) F03H(0.6) F03R(0.6)
 F03T(0.6) Cl3(0.5) Cl4(0.5) F3(0.5) F4(0.5) F5(0.5) F2(0.5) F9(0.5) F7(0.5)
 F8(0.5) F10(0.5) F12(0.4) F11(0.4) F13(0.4) F14(0.4) F15(0.4) H1AA(0.5)
 H1AB(0.5) H1BC(0.5) H1BD(0.5) H2AA(0.5) H2AB(0.5) H2BC(0.5) H2BD(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C021(H02A,H02B), C02H(H02O,H02P), C02S(H02F,H02G), C03A(H03A,H03B), C03N(H03C,
 H03D), C03U(H03F,H03G), C1(H1AA,H1AB), C1(H1BC,H1BD), C2(H2AA,H2AB), C2(H2BC,
 H2BD)
4.b Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C00W(H00W), C00Z(H00Z), C010(H010), C011(H011), C014(H014),
 C015(H015), C017(H017), C019(H019), C01C(H01C), C01E(H01E), C01F(H01F),
 C01G(H01G), C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01U(H01U), C01W(H01W), C020(H020), C022(H022),
 C024(H024), C026(H026), C028(H028), C029(H029), C02A(H02H), C02D(H02L),
 C02F(H02M), C02G(H02N), C02I(H02Q), C02K(H02R), C02L(H02S), C02O(H02X),
 C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02Y(H02Y), C030(H030),
 C031(H031), C032(H032), C033(H033), C034(H034), C036(H036), C037(H037),
 C038(H038), C03E(H03E)
4.c Idealised Me refined as rotating group:
 C02B(H02I,H02J,H02K), C02P(H02C,H02D,H02E)
;
_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
Fe01 Fe 0.32079(5) 0.13409(5) 0.68054(5) 0.0180(2) Uani 1 1 d . . . . .
Fe02 Fe 0.82083(5) 0.63417(5) 0.42987(5) 0.0183(2) Uani 1 1 d . . . . .
P03 P 0.88055(10) 0.53731(11) 0.49658(9) 0.0192(3) Uani 1 1 d . . . . .
P04 P 0.86361(10) 0.55904(10) 0.33665(9) 0.0185(3) Uani 1 1 d . . . . .
P05 P 0.38057(10) 0.03720(11) 0.61384(9) 0.0189(3) Uani 1 1 d . . . . .
P06 P 0.36372(10) 0.05914(10) 0.77386(9) 0.0187(3) Uani 1 1 d . . . . .
Cl07 Cl 0.7421(2) 0.21108(18) 0.34828(18) 0.0705(8) Uani 1 1 d . . . . .
Cl08 Cl 0.2420(3) 0.28898(19) 0.26236(18) 0.0719(8) Uani 1 1 d . . . . .
Cl09 Cl 0.4879(2) 0.3552(3) 0.0649(2) 0.0865(12) Uani 1 1 d . . . . .
Cl0A Cl -0.0122(2) 0.1451(3) 0.5455(2) 0.0865(13) Uani 1 1 d . . . . .
Cl2 Cl 0.4691(4) 0.2545(3) 0.1951(3) 0.1169(19) Uani 1 1 d . . . . .
Cl1 Cl -0.0306(4) 0.2458(3) 0.4157(3) 0.1177(19) Uani 1 1 d . . . . .
F00D F 0.6782(3) 1.1167(3) 0.6412(3) 0.0444(12) Uani 1 1 d . . . . .
F00E F 0.1780(3) 0.6165(3) 0.4690(3) 0.0442(12) Uani 1 1 d . . . . .
F00F F 0.6727(3) 0.9741(3) 0.5800(4) 0.0509(14) Uani 1 1 d . . . . .
F00G F 0.1725(4) 0.4745(3) 0.5309(4) 0.0522(15) Uani 1 1 d . . . . .
F00H F 0.2483(5) 0.5610(4) 0.5915(3) 0.0616(17) Uani 1 1 d . . . . .
F00I F 0.7481(5) 1.0607(4) 0.5189(3) 0.0624(17) Uani 1 1 d . . . . .
Cl00 Cl 0.6435(5) 0.1600(7) 0.2315(6) 0.090(3) Uani 0.5 1 d . . P A 1
F00K F 0.7483(4) 1.1767(4) 0.7222(4) 0.064(2) Uani 1 1 d . . . . .
F00M F 0.2487(4) 0.6767(4) 0.3883(4) 0.066(2) Uani 1 1 d . . . . .
F00N F 0.7709(6) 0.9276(5) 0.5152(4) 0.085(3) Uani 1 1 d . . . . .
Cl Cl 0.1433(5) 0.3392(7) 0.3792(6) 0.087(3) Uani 0.5 1 d . . P B 1
F00Q F 0.2710(6) 0.4274(5) 0.5952(4) 0.086(3) Uani 1 1 d . . . . .
F00R F 1.0669(4) 0.9670(5) 0.7022(6) 0.082(3) Uani 1 1 d . . . . .
F00S F 0.8985(6) 0.8312(4) 0.5613(4) 0.080(2) Uani 1 1 d . . . . .
F00T F 0.3982(6) 0.3310(4) 0.5493(4) 0.080(2) Uani 1 1 d . . . . .
F00U F 0.5668(4) 0.4663(5) 0.4074(6) 0.080(3) Uani 1 1 d . . . . .
C00V C 0.2485(4) -0.0780(4) 0.6253(4) 0.0206(12) Uani 1 1 d . . . . .
H00V H 0.223015 -0.037575 0.656037 0.025 Uiso 1 1 calc R U . . .
C00W C 0.2541(4) 0.0663(4) 0.8911(4) 0.0223(13) Uani 1 1 d . . . . .
H00W H 0.279021 0.119539 0.899806 0.027 Uiso 1 1 calc R U . . .
N00X N 0.4239(4) 0.1943(3) 0.6787(3) 0.0214(11) Uani 1 1 d . . . . .
F00Y F 0.6681(6) 1.0715(6) 0.7480(5) 0.098(4) Uani 1 1 d . . . . .
C00Z C 0.3610(4) -0.1182(4) 0.5440(4) 0.0221(13) Uani 1 1 d . . . . .
H00Z H 0.412150 -0.105762 0.519975 0.026 Uiso 1 1 calc R U . . .
C010 C 0.7492(4) 0.4224(4) 0.4852(4) 0.0224(13) Uani 1 1 d . . . . .
H010 H 0.723795 0.462843 0.454519 0.027 Uiso 1 1 calc R U . . .
C011 C 0.1902(4) 0.0390(5) 0.9353(4) 0.0269(15) Uani 1 1 d . . . . .
H011 H 0.171502 0.073104 0.974154 0.032 Uiso 1 1 calc R U . . .
F012 F 0.1666(5) 0.5714(5) 0.3630(5) 0.090(3) Uani 1 1 d . . . . .
C013 C 0.4285(4) 0.0765(4) 0.5315(4) 0.0235(13) Uani 1 1 d . . . . .
C014 C 0.2577(4) 0.2510(4) 0.6775(4) 0.0256(14) Uani 1 1 d . . . . .
H014 H 0.282401 0.304840 0.683248 0.031 Uiso 1 1 calc R U . . .
C015 C 0.7547(4) 0.5666(4) 0.2197(4) 0.0226(13) Uani 1 1 d . . . . .
H015 H 0.779517 0.619943 0.211175 0.027 Uiso 1 1 calc R U . . .
C016 C 0.2830(4) 0.0171(4) 0.8335(4) 0.0206(12) Uani 1 1 d . . . . .
C017 C 0.8217(5) 0.3051(4) 0.5769(4) 0.0254(14) Uani 1 1 d . . . . .
H017 H 0.846050 0.265380 0.608871 0.030 Uiso 1 1 calc R U . . .
N018 N 0.9238(3) 0.6943(4) 0.4318(3) 0.0220(11) Uani 1 1 d . . . . .
C019 C 0.6902(4) 0.5385(5) 0.1749(4) 0.0261(14) Uani 1 1 d . . . . .
H019 H 0.671810 0.572512 0.135892 0.031 Uiso 1 1 calc R U . . .
C01A C 0.7951(4) 1.0424(5) 0.6861(4) 0.0250(14) Uani 1 1 d . . . . .
F01B F 1.0150(7) 0.9090(9) 0.5790(6) 0.052(3) Uani 0.6 1 d . . P C 2
C01C C 0.7106(4) 0.3437(5) 0.4949(4) 0.0243(13) Uani 1 1 d . . . . .
H01C H 0.660278 0.330450 0.469971 0.029 Uiso 1 1 calc R U . . .
C01D C 0.7832(4) 0.5170(4) 0.2773(4) 0.0209(12) Uani 1 1 d . . . . .
C01E C 0.8611(4) 0.3817(5) 0.5660(4) 0.0247(14) Uani 1 1 d . . . . .
H01E H 0.912661 0.393683 0.589536 0.030 Uiso 1 1 calc R U . . .
C01F C 0.2108(4) -0.1560(5) 0.6157(4) 0.0234(13) Uani 1 1 d . . . . .
H01F H 0.160619 -0.169481 0.640925 0.028 Uiso 1 1 calc R U . . .
C01G C 0.7574(4) 0.7500(5) 0.4331(4) 0.0287(15) Uani 1 1 d . . . . .
H01G H 0.782002 0.803910 0.427147 0.034 Uiso 1 1 calc R U . . .
C01H C 0.9287(5) 0.5764(4) 0.5790(4) 0.0236(13) Uani 1 1 d . . . . .
C01I C 0.9837(4) 0.7332(5) 0.4313(4) 0.0246(14) Uani 1 1 d . . . . .
C01J C 0.8880(5) 0.9564(5) 0.6300(4) 0.0301(16) Uani 1 1 d . . . . .
C01K C 0.3880(5) 0.4561(5) 0.4802(5) 0.0321(16) Uani 1 1 d . . . . .
C01L C 0.9354(4) 0.6122(4) 0.2739(3) 0.0197(12) Uani 1 1 d . . . . .
C01M C 0.7062(4) 0.6300(4) 0.4850(4) 0.0248(14) Uani 1 1 d . . . . .
H01M H 0.690442 0.588651 0.519366 0.030 Uiso 1 1 calc R U . . .
C01N C 0.2471(4) 0.2075(5) 0.6101(4) 0.0270(14) Uani 1 1 d . . . . .
H01N H 0.264241 0.226786 0.563810 0.032 Uiso 1 1 calc R U . . .
C01O C 0.4359(4) 0.1122(4) 0.8361(3) 0.0190(12) Uani 1 1 d . . . . .
C01P C 0.4270(4) 0.1996(4) 0.8455(4) 0.0239(13) Uani 1 1 d . . . . .
H01P H 0.385299 0.229688 0.819534 0.029 Uiso 1 1 calc R U . . .
C01Q C 0.7474(4) 0.7074(5) 0.5005(4) 0.0271(14) Uani 1 1 d . . . . .
H01Q H 0.764768 0.726792 0.546612 0.033 Uiso 1 1 calc R U . . .
C01R C 0.1923(4) 0.1253(4) 0.7019(4) 0.0235(14) Uani 1 1 d . . . . .
H01R H 0.166033 0.080275 0.726717 0.028 Uiso 1 1 calc R U . . .
C01S C 0.9973(5) 0.5703(5) 0.2347(4) 0.0278(15) Uani 1 1 d . . . . .
H01S H 1.002520 0.511118 0.239053 0.033 Uiso 1 1 calc R U . . .
C01T C 0.7469(5) 0.2856(5) 0.5415(4) 0.0270(14) Uani 1 1 d . . . . .
H01T H 0.720714 0.232763 0.549222 0.032 Uiso 1 1 calc R U . . .
C01U C 0.3771(4) 0.1049(4) 0.4765(4) 0.0240(13) Uani 1 1 d . . . . .
H01U H 0.318234 0.095414 0.478678 0.029 Uiso 1 1 calc R U . . .
C01V C 0.4831(4) 0.2340(5) 0.6790(4) 0.0251(14) Uani 1 1 d . . . . .
C01W C 0.6788(4) 0.4112(5) 0.2443(4) 0.0287(15) Uani 1 1 d . . . . .
H01W H 0.652299 0.358841 0.253386 0.034 Uiso 1 1 calc R U . . .
F01X F 0.4277(6) 0.4448(6) 0.6045(4) 0.083(2) Uani 1 1 d . . . . .
F01Y F 0.9271(6) 0.9446(6) 0.5060(4) 0.082(2) Uani 1 1 d . . . . .
C01Z C 0.2955(5) 0.5431(4) 0.4241(4) 0.0249(14) Uani 1 1 d . . . . .
C020 C 0.2066(4) 0.1309(4) 0.6256(4) 0.0254(14) Uani 1 1 d . . . . .
H020 H 0.191209 0.089575 0.591125 0.031 Uiso 1 1 calc R U . . .
C021 C 0.4655(4) -0.0072(4) 0.6689(4) 0.0218(13) Uani 1 1 d . . . . .
H02A H 0.490472 -0.056745 0.644881 0.026 Uiso 1 1 calc R U . . .
H02B H 0.510122 0.035008 0.677106 0.026 Uiso 1 1 calc R U . . .
C022 C 0.2467(5) -0.2143(5) 0.5690(4) 0.0286(15) Uani 1 1 d . . . . .
H022 H 0.219679 -0.266647 0.561104 0.034 Uiso 1 1 calc R U . . .
C023 C 0.3241(4) -0.0586(4) 0.5900(4) 0.0194(12) Uani 1 1 d . . . . .
C024 C 0.8774(4) 0.6057(4) 0.6342(4) 0.0249(14) Uani 1 1 d . . . . .
H024 H 0.818420 0.597109 0.631859 0.030 Uiso 1 1 calc R U . . .
F025 F 0.5109(5) 0.3964(9) 0.5263(6) 0.131(5) Uani 1 1 d . . . . .
C026 C 0.9811(5) 0.7419(5) 0.2175(4) 0.0273(14) Uani 1 1 d . . . . .
H026 H 0.975428 0.800822 0.211194 0.033 Uiso 1 1 calc R U . . .
C027 C 0.9192(5) 0.9732(5) 0.6993(4) 0.0282(15) Uani 1 1 d . . . . .
C028 C 0.9274(5) 0.6990(4) 0.2643(4) 0.0252(13) Uani 1 1 d . . . . .
H028 H 0.885069 0.728870 0.289676 0.030 Uiso 1 1 calc R U . . .
C029 C 0.3217(5) -0.1966(4) 0.5337(4) 0.0250(14) Uani 1 1 d . . . . .
H029 H 0.346394 -0.237203 0.502808 0.030 Uiso 1 1 calc R U . . .
C02A C 0.9125(5) 0.6480(5) 0.6937(4) 0.0293(15) Uani 1 1 d . . . . .
H02H H 0.877157 0.667678 0.731355 0.035 Uiso 1 1 calc R U . . .
C02B C 1.0586(5) 0.7850(5) 0.4258(5) 0.0347(17) Uani 1 1 d . . . . .
H02I H 1.091102 0.767937 0.383378 0.052 Uiso 1 1 calc R U . . .
H02J H 1.092807 0.777816 0.469316 0.052 Uiso 1 1 calc R U . . .
H02K H 1.042258 0.844015 0.421047 0.052 Uiso 1 1 calc R U . . .
C02C C 0.7231(5) 1.0995(5) 0.7000(5) 0.0332(16) Uani 1 1 d . . . . .
C02D C 0.6926(4) 0.6254(4) 0.4087(4) 0.0245(14) Uani 1 1 d . . . . .
H02L H 0.666441 0.580459 0.383579 0.029 Uiso 1 1 calc R U . . .
C02E C 0.8247(4) 0.4416(4) 0.5201(4) 0.0196(12) Uani 1 1 d . . . . .
C02F C 0.7252(4) 0.7002(5) 0.3772(4) 0.0260(14) Uani 1 1 d . . . . .
H02M H 0.725251 0.713861 0.327245 0.031 Uiso 1 1 calc R U . . .
C02G C 1.0139(4) 0.5891(5) 0.5839(4) 0.0258(14) Uani 1 1 d . . . . .
H02N H 1.049362 0.569228 0.546434 0.031 Uiso 1 1 calc R U . . .
C02H C 0.9655(4) 0.4923(5) 0.4416(4) 0.0243(13) Uani 1 1 d . . . . .
H02O H 1.010481 0.534159 0.433472 0.029 Uiso 1 1 calc R U . . .
H02P H 0.989980 0.442469 0.465519 0.029 Uiso 1 1 calc R U . . .
C02I C 1.0511(4) 0.6137(5) 0.1895(4) 0.0287(15) Uani 1 1 d . . . . .
H02Q H 1.094316 0.584470 0.164678 0.034 Uiso 1 1 calc R U . . .
C02J C 0.8623(5) 1.0255(4) 0.7346(4) 0.0256(14) Uani 1 1 d . . . . .
C02K C 0.9974(6) 0.6609(5) 0.6975(4) 0.0350(17) Uani 1 1 d . . . . .
H02R H 1.020666 0.690415 0.737295 0.042 Uiso 1 1 calc R U . . .
C02L C 0.7448(5) 0.4390(5) 0.2892(4) 0.0262(14) Uani 1 1 d . . . . .
H02S H 0.763309 0.404534 0.327852 0.031 Uiso 1 1 calc R U . . .
C02M C 0.3617(5) 0.5256(4) 0.3761(4) 0.0250(14) Uani 1 1 d . . . . .
C02N C 0.2235(5) 0.6002(5) 0.4109(4) 0.0323(16) Uani 1 1 d . . . . .
C02O C 0.6527(4) 0.4609(5) 0.1870(4) 0.0303(15) Uani 1 1 d . . . . .
H02X H 0.609273 0.441793 0.155915 0.036 Uiso 1 1 calc R U . . .
C02P C 0.5585(5) 0.2859(5) 0.6835(5) 0.0356(17) Uani 1 1 d . . . . .
H02C H 0.598636 0.268163 0.646449 0.053 Uiso 1 1 calc R U . . .
H02D H 0.583982 0.279459 0.731346 0.053 Uiso 1 1 calc R U . . .
H02E H 0.543444 0.344843 0.675818 0.053 Uiso 1 1 calc R U . . .
C02Q C 0.3121(5) 0.4979(5) 0.4881(4) 0.0305(16) Uani 1 1 d . . . . .
C02R C 0.8115(5) 0.9982(5) 0.6222(4) 0.0298(16) Uani 1 1 d . . . . .
C02S C 0.4241(4) -0.0325(4) 0.7408(4) 0.0229(13) Uani 1 1 d . . . . .
H02F H 0.467465 -0.048476 0.776461 0.027 Uiso 1 1 calc R U . . .
H02G H 0.386204 -0.080981 0.733392 0.027 Uiso 1 1 calc R U . . .
C02T C 0.2254(4) 0.2008(5) 0.7336(4) 0.0253(14) Uani 1 1 d . . . . .
H02T H 0.225384 0.214364 0.783540 0.030 Uiso 1 1 calc R U . . .
C02U C 0.4124(6) 0.1483(5) 0.4171(4) 0.0312(16) Uani 1 1 d . . . . .
H02U H 0.376855 0.168983 0.379968 0.037 Uiso 1 1 calc R U . . .
C02V C 0.4805(5) 0.2417(5) 0.8935(4) 0.0277(14) Uani 1 1 d . . . . .
H02V H 0.474039 0.300345 0.900999 0.033 Uiso 1 1 calc R U . . .
C02W C 0.4975(5) 0.0703(5) 0.8757(4) 0.0282(15) Uani 1 1 d . . . . .
H02W H 0.502510 0.011091 0.871638 0.034 Uiso 1 1 calc R U . . .
C02X C 0.4194(5) 0.4732(5) 0.4114(4) 0.0307(16) Uani 1 1 d . . . . .
C02Y C 0.2434(4) -0.0604(4) 0.8208(4) 0.0236(13) Uani 1 1 d . . . . .
H02Y H 0.260307 -0.093786 0.780835 0.028 Uiso 1 1 calc R U . . .
C02Z C 0.7522(7) 0.9907(6) 0.5598(5) 0.045(2) Uani 1 1 d . . . . .
C030 C 0.5140(4) 0.0891(5) 0.5263(4) 0.0269(14) Uani 1 1 d . . . . .
H030 H 0.549600 0.069152 0.563746 0.032 Uiso 1 1 calc R U . . .
C031 C 1.0494(5) 0.6309(5) 0.6431(4) 0.0319(17) Uani 1 1 d . . . . .
H031 H 1.108390 0.638645 0.645994 0.038 Uiso 1 1 calc R U . . .
C032 C 0.1792(4) -0.0887(5) 0.8665(4) 0.0285(15) Uani 1 1 d . . . . .
H032 H 0.154099 -0.142031 0.858659 0.034 Uiso 1 1 calc R U . . .
C033 C 0.5496(5) 0.1308(5) 0.4669(4) 0.0325(17) Uani 1 1 d . . . . .
H033 H 0.608650 0.138659 0.463780 0.039 Uiso 1 1 calc R U . . .
C034 C 0.5425(5) 0.1983(5) 0.9301(4) 0.0284(15) Uani 1 1 d . . . . .
H034 H 0.578989 0.227415 0.962009 0.034 Uiso 1 1 calc R U . . .
C035 C 0.2519(7) 0.4906(6) 0.5511(5) 0.048(2) Uani 1 1 d . . . . .
C036 C 1.0427(5) 0.6984(5) 0.1804(4) 0.0302(15) Uani 1 1 d . . . . .
H036 H 1.079202 0.727475 0.148527 0.036 Uiso 1 1 calc R U . . .
C037 C 0.1528(5) -0.0390(5) 0.9230(4) 0.0299(15) Uani 1 1 d . . . . .
H037 H 0.108854 -0.057886 0.953654 0.036 Uiso 1 1 calc R U . . .
C038 C 0.4969(5) 0.1606(5) 0.4125(4) 0.0316(16) Uani 1 1 d . . . . .
H038 H 0.519875 0.189445 0.372280 0.038 Uiso 1 1 calc R U . . .
C039 C 0.8648(7) 1.0521(5) 0.8110(5) 0.042(2) Uani 1 1 d . . . . .
C03A C 0.9238(4) 0.4678(4) 0.3700(4) 0.0246(14) Uani 1 1 d . . . . .
H03A H 0.885810 0.419363 0.377399 0.029 Uiso 1 1 calc R U . . .
H03B H 0.967059 0.451618 0.334220 0.029 Uiso 1 1 calc R U . . .
C03B C 0.4311(7) 0.4059(7) 0.5388(6) 0.055(3) Uani 1 1 d . . . . .
C03C C 0.9299(6) 0.9055(7) 0.5726(6) 0.051(3) Uani 1 1 d . . . . .
C03D C 0.3647(7) 0.5519(5) 0.2987(5) 0.042(2) Uani 1 1 d . . . . .
C03E C 0.5513(5) 0.1137(5) 0.9206(4) 0.0305(15) Uani 1 1 d . . . . .
H03E H 0.594831 0.084559 0.945074 0.037 Uiso 1 1 calc R U . . .
F03G F 1.0040(7) 0.8487(7) 0.7061(8) 0.053(3) Uani 0.6 1 d . . P D 2
F03H F 0.5035(7) 0.3483(7) 0.4042(8) 0.053(3) Uani 0.6 1 d . . P E 1
C03L C 0.9972(7) 0.9399(9) 0.7290(6) 0.059(3) Uani 1 1 d . . . . .
C03N C 0.4328(7) 0.3393(7) 0.1480(7) 0.057(3) Uani 1 1 d . . . . .
H03C H 0.438511 0.390202 0.178232 0.068 Uiso 1 1 calc R U . . .
H03D H 0.372394 0.331269 0.137538 0.068 Uiso 1 1 calc R U . . .
C03O C 0.4965(7) 0.4396(9) 0.3816(6) 0.060(3) Uani 1 1 d . . . . .
F03R F 0.4908(6) 0.4236(10) 0.3102(5) 0.065(3) Uani 0.6 1 d . . P E 1
F03T F 0.9912(6) 0.9233(10) 0.8009(5) 0.064(3) Uani 0.6 1 d . . P D 2
C03U C -0.0679(7) 0.1609(7) 0.4629(7) 0.059(3) Uani 1 1 d . . . . .
H03F H -0.062776 0.109958 0.432611 0.071 Uiso 1 1 calc R U . . .
H03G H -0.128155 0.169517 0.473654 0.071 Uiso 1 1 calc R U . . .
Cl3 Cl 0.1919(11) 0.3107(7) 0.4178(6) 0.129(5) Uani 0.5 1 d . . P B 2
Cl4 Cl 0.6923(10) 0.1891(7) 0.1933(6) 0.119(4) Uani 0.5 1 d . . P A 2
F1 F 0.8676(6) 0.9916(4) 0.8573(3) 0.068(2) Uani 1 1 d . . . . .
F3 F 0.7796(7) 1.0671(10) 0.8388(6) 0.053(3) Uani 0.5 1 d . . P F 1
F4 F 0.9045(9) 1.1146(8) 0.8324(6) 0.044(3) Uani 0.5 1 d . . P F 1
F5 F 0.9522(10) 1.0802(10) 0.8240(6) 0.056(3) Uani 0.5 1 d . . P F 2
F2 F 0.8285(12) 1.1221(8) 0.8233(6) 0.063(5) Uani 0.5 1 d . . P F 2
F6 F 0.3664(5) 0.4915(4) 0.2532(3) 0.068(2) Uani 1 1 d . . . . .
F9 F 0.4051(10) 0.6140(8) 0.2787(6) 0.045(3) Uani 0.5 1 d . . P G 2
F7 F 0.4546(10) 0.5792(10) 0.2869(7) 0.056(3) Uani 0.5 1 d . . P G 1
F8 F 0.3282(12) 0.6219(8) 0.2867(6) 0.062(4) Uani 0.5 1 d . . P G 1
F10 F 0.2803(8) 0.5668(10) 0.2714(6) 0.053(3) Uani 0.5 1 d . . P G 2
F12 F 0.5237(7) 0.5047(9) 0.3230(8) 0.046(3) Uani 0.4 1 d . . P E 2
F11 F 0.5121(12) 0.3778(11) 0.3586(19) 0.084(8) Uani 0.4 1 d . . P E 2
F13 F 1.0224(8) 1.0052(10) 0.7880(8) 0.050(4) Uani 0.4 1 d . . P D 1
F14 F 1.0116(13) 0.8767(13) 0.7528(19) 0.088(9) Uani 0.4 1 d . . P D 1
F15 F 1.0007(13) 0.8615(13) 0.6035(16) 0.080(8) Uani 0.4 1 d . . P C 1
C1 C 0.7411(13) 0.1457(14) 0.2739(13) 0.137(11) Uani 1 1 d . . . . .
H1AA H 0.747926 0.086432 0.288966 0.164 Uiso 0.5 1 calc R U P A 1
H1AB H 0.787348 0.160320 0.240510 0.164 Uiso 0.5 1 calc R U P A 1
H1BC H 0.711152 0.093369 0.287022 0.164 Uiso 0.5 1 calc R U P A 2
H1BD H 0.799702 0.130270 0.262088 0.164 Uiso 0.5 1 calc R U P A 2
C2 C 0.2434(13) 0.3515(13) 0.3380(12) 0.127(10) Uani 1 1 d . . . . .
H2AA H 0.252998 0.410856 0.324619 0.153 Uiso 0.5 1 calc R U P B 1
H2AB H 0.288488 0.333493 0.371355 0.153 Uiso 0.5 1 calc R U P B 1
H2BC H 0.216871 0.405768 0.325566 0.153 Uiso 0.5 1 calc R U P B 2
H2BD H 0.302705 0.363147 0.350380 0.153 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 P05 2.1945(19) . ?
Fe01 P06 2.2100(18) . ?
Fe01 N00X 1.902(6) . ?
Fe01 C014 2.117(7) . ?
Fe01 C01N 2.110(7) . ?
Fe01 C01R 2.089(7) . ?
Fe01 C020 2.085(7) . ?
Fe01 C02T 2.099(7) . ?
Fe02 P03 2.1943(19) . ?
Fe02 P04 2.2089(19) . ?
Fe02 N018 1.901(6) . ?
Fe02 C01G 2.106(7) . ?
Fe02 C01M 2.094(7) . ?
Fe02 C01Q 2.108(7) . ?
Fe02 C02D 2.085(7) . ?
Fe02 C02F 2.093(7) . ?
P03 C01H 1.819(7) . ?
P03 C02E 1.819(7) . ?
P03 C02H 1.839(7) . ?
P04 C01D 1.817(7) . ?
P04 C01L 1.838(7) . ?
P04 C03A 1.847(7) . ?
P05 C013 1.817(7) . ?
P05 C021 1.837(7) . ?
P05 C023 1.826(7) . ?
P06 C016 1.823(7) . ?
P06 C01O 1.835(7) . ?
P06 C02S 1.851(7) . ?
Cl07 C1 1.728(16) . ?
Cl08 C2 1.719(16) . ?
Cl09 C03N 1.790(13) . ?
Cl0A C03U 1.787(13) . ?
Cl2 C03N 1.711(13) . ?
Cl1 C03U 1.716(14) . ?
F00D C02C 1.332(10) . ?
F00E C02N 1.323(10) . ?
F00F C02Z 1.347(13) . ?
F00G C035 1.344(14) . ?
F00H C035 1.350(12) . ?
F00I C02Z 1.350(12) . ?
Cl00 C1 1.757(19) . ?
F00K C02C 1.358(10) . ?
F00M C02N 1.349(10) . ?
F00N C02Z 1.336(11) . ?
Cl C2 1.779(19) . ?
F00Q C035 1.332(11) . ?
F00R C03L 1.290(14) . ?
F00S C03C 1.301(14) . ?
F00T C03B 1.318(14) . ?
F00U C03O 1.290(14) . ?
C00V H00V 0.9500 . ?
C00V C01F 1.393(10) . ?
C00V C023 1.404(9) . ?
C00W H00W 0.9500 . ?
C00W C011 1.377(10) . ?
C00W C016 1.403(10) . ?
N00X C01V 1.136(9) . ?
F00Y C02C 1.325(11) . ?
C00Z H00Z 0.9500 . ?
C00Z C023 1.405(9) . ?
C00Z C029 1.410(10) . ?
C010 H010 0.9500 . ?
C010 C01C 1.407(10) . ?
C010 C02E 1.399(9) . ?
C011 H011 0.9500 . ?
C011 C037 1.396(11) . ?
F012 C02N 1.349(11) . ?
C013 C01U 1.385(10) . ?
C013 C030 1.380(10) . ?
C014 H014 0.9500 . ?
C014 C01N 1.438(11) . ?
C014 C02T 1.409(10) . ?
C015 H015 0.9500 . ?
C015 C019 1.395(10) . ?
C015 C01D 1.404(10) . ?
C016 C02Y 1.405(10) . ?
C017 H017 0.9500 . ?
C017 C01E 1.387(10) . ?
C017 C01T 1.396(10) . ?
N018 C01I 1.138(9) . ?
C019 H019 0.9500 . ?
C019 C02O 1.391(11) . ?
C01A C02C 1.487(10) . ?
C01A C02J 1.423(10) . ?
C01A C02R 1.402(11) . ?
F01B C03C 1.362(15) . ?
C01C H01C 0.9500 . ?
C01C C01T 1.391(10) . ?
C01D C02L 1.402(10) . ?
C01E H01E 0.9500 . ?
C01E C02E 1.403(10) . ?
C01F H01F 0.9500 . ?
C01F C022 1.392(10) . ?
C01G H01G 0.9500 . ?
C01G C01Q 1.431(11) . ?
C01G C02F 1.402(11) . ?
C01H C024 1.390(10) . ?
C01H C02G 1.375(10) . ?
C01I C02B 1.453(10) . ?
C01J C027 1.404(11) . ?
C01J C02R 1.396(11) . ?
C01J C03C 1.495(12) . ?
C01K C02Q 1.388(11) . ?
C01K C02X 1.397(12) . ?
C01K C03B 1.512(12) . ?
C01L C01S 1.394(10) . ?
C01L C028 1.400(10) . ?
C01M H01M 0.9500 . ?
C01M C01Q 1.425(11) . ?
C01M C02D 1.432(11) . ?
C01N H01N 0.9500 . ?
C01N C020 1.411(11) . ?
C01O C01P 1.411(10) . ?
C01O C02W 1.395(10) . ?
C01P H01P 0.9500 . ?
C01P C02V 1.403(10) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C020 1.433(11) . ?
C01R C02T 1.438(10) . ?
C01S H01S 0.9500 . ?
C01S C02I 1.384(10) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C02U 1.417(10) . ?
C01V C02P 1.460(10) . ?
C01W H01W 0.9500 . ?
C01W C02L 1.411(10) . ?
C01W C02O 1.389(12) . ?
F01X C03B 1.368(15) . ?
F01Y C03C 1.382(14) . ?
C01Z C02M 1.407(10) . ?
C01Z C02N 1.485(10) . ?
C01Z C02Q 1.413(10) . ?
C020 H020 0.9500 . ?
C021 H02A 0.9900 . ?
C021 H02B 0.9900 . ?
C021 C02S 1.540(10) . ?
C022 H022 0.9500 . ?
C022 C029 1.390(11) . ?
C024 H024 0.9500 . ?
C024 C02A 1.408(10) . ?
F025 C03B 1.300(13) . ?
C026 H026 0.9500 . ?
C026 C028 1.397(10) . ?
C026 C036 1.384(11) . ?
C027 C02J 1.394(11) . ?
C027 C03L 1.460(12) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C02A H02H 0.9500 . ?
C02A C02K 1.370(12) . ?
C02B H02I 0.9800 . ?
C02B H02J 0.9800 . ?
C02B H02K 0.9800 . ?
C02D H02L 0.9500 . ?
C02D C02F 1.426(11) . ?
C02F H02M 0.9500 . ?
C02G H02N 0.9500 . ?
C02G C031 1.403(11) . ?
C02H H02O 0.9900 . ?
C02H H02P 0.9900 . ?
C02H C03A 1.535(10) . ?
C02I H02Q 0.9500 . ?
C02I C036 1.365(12) . ?
C02J C039 1.478(11) . ?
C02K H02R 0.9500 . ?
C02K C031 1.389(12) . ?
C02L H02S 0.9500 . ?
C02M C02X 1.404(11) . ?
C02M C03D 1.494(11) . ?
C02O H02X 0.9500 . ?
C02P H02C 0.9800 . ?
C02P H02D 0.9800 . ?
C02P H02E 0.9800 . ?
C02Q C035 1.515(11) . ?
C02R C02Z 1.498(11) . ?
C02S H02F 0.9900 . ?
C02S H02G 0.9900 . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02U C038 1.362(12) . ?
C02V H02V 0.9500 . ?
C02V C034 1.383(11) . ?
C02W H02W 0.9500 . ?
C02W C03E 1.381(11) . ?
C02X C03O 1.449(13) . ?
C02Y H02Y 0.9500 . ?
C02Y C032 1.404(10) . ?
C030 H030 0.9500 . ?
C030 C033 1.406(11) . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C032 C037 1.377(12) . ?
C033 H033 0.9500 . ?
C033 C038 1.395(12) . ?
C034 H034 0.9500 . ?
C034 C03E 1.366(12) . ?
C036 H036 0.9500 . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
C039 F1 1.291(11) . ?
C039 F3 1.471(16) . ?
C039 F4 1.245(14) . ?
C039 F5 1.482(16) . ?
C039 F2 1.277(15) . ?
C03A H03A 0.9900 . ?
C03A H03B 0.9900 . ?
C03C F15 1.45(2) . ?
C03D F6 1.280(11) . ?
C03D F9 1.237(14) . ?
C03D F7 1.513(17) . ?
C03D F8 1.277(14) . ?
C03D F10 1.457(16) . ?
C03E H03E 0.9500 . ?
F03G C03L 1.518(19) . ?
F03H C03O 1.517(18) . ?
C03L F03T 1.362(15) . ?
C03L F13 1.561(18) . ?
C03L F14 1.12(2) . ?
C03N H03C 0.9900 . ?
C03N H03D 0.9900 . ?
C03O F03R 1.350(15) . ?
C03O F12 1.563(18) . ?
C03O F11 1.10(2) . ?
C03U H03F 0.9900 . ?
C03U H03G 0.9900 . ?
Cl3 C2 1.81(2) . ?
Cl4 C1 1.82(3) . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C2 H2AA 0.9900 . ?
C2 H2AB 0.9900 . ?
C2 H2BC 0.9900 . ?
C2 H2BD 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P05 Fe01 P06 85.77(7) . . ?
N00X Fe01 P05 88.28(18) . . ?
N00X Fe01 P06 91.12(17) . . ?
N00X Fe01 C014 88.0(3) . . ?
N00X Fe01 C01N 100.9(3) . . ?
N00X Fe01 C01R 152.0(3) . . ?
N00X Fe01 C020 139.2(3) . . ?
N00X Fe01 C02T 112.2(3) . . ?
C014 Fe01 P05 144.1(2) . . ?
C014 Fe01 P06 130.0(2) . . ?
C01N Fe01 P05 106.4(2) . . ?
C01N Fe01 P06 163.0(2) . . ?
C01N Fe01 C014 39.8(3) . . ?
C01R Fe01 P05 119.0(2) . . ?
C01R Fe01 P06 96.9(2) . . ?
C01R Fe01 C014 66.3(3) . . ?
C01R Fe01 C01N 67.0(3) . . ?
C01R Fe01 C02T 40.2(3) . . ?
C020 Fe01 P05 95.0(2) . . ?
C020 Fe01 P06 129.7(2) . . ?
C020 Fe01 C014 66.0(3) . . ?
C020 Fe01 C01N 39.3(3) . . ?
C020 Fe01 C01R 40.2(3) . . ?
C020 Fe01 C02T 67.0(3) . . ?
C02T Fe01 P05 159.1(2) . . ?
C02T Fe01 P06 97.5(2) . . ?
C02T Fe01 C014 39.1(3) . . ?
C02T Fe01 C01N 66.8(3) . . ?
P03 Fe02 P04 85.74(7) . . ?
N018 Fe02 P03 88.25(18) . . ?
N018 Fe02 P04 91.23(18) . . ?
N018 Fe02 C01G 88.4(3) . . ?
N018 Fe02 C01M 139.5(3) . . ?
N018 Fe02 C01Q 100.9(3) . . ?
N018 Fe02 C02D 152.1(3) . . ?
N018 Fe02 C02F 112.6(3) . . ?
C01G Fe02 P03 144.0(2) . . ?
C01G Fe02 P04 130.2(2) . . ?
C01G Fe02 C01Q 39.7(3) . . ?
C01M Fe02 P03 94.7(2) . . ?
C01M Fe02 P04 129.3(2) . . ?
C01M Fe02 C01G 66.1(3) . . ?
C01M Fe02 C01Q 39.7(3) . . ?
C01Q Fe02 P03 106.3(2) . . ?
C01Q Fe02 P04 163.0(2) . . ?
C02D Fe02 P03 118.9(2) . . ?
C02D Fe02 P04 96.8(2) . . ?
C02D Fe02 C01G 66.0(3) . . ?
C02D Fe02 C01M 40.1(3) . . ?
C02D Fe02 C01Q 67.0(3) . . ?
C02D Fe02 C02F 39.9(3) . . ?
C02F Fe02 P03 158.8(2) . . ?
C02F Fe02 P04 97.6(2) . . ?
C02F Fe02 C01G 39.0(3) . . ?
C02F Fe02 C01M 67.0(3) . . ?
C02F Fe02 C01Q 66.9(3) . . ?
C01H P03 Fe02 114.5(2) . . ?
C01H P03 C02H 106.8(3) . . ?
C02E P03 Fe02 120.8(2) . . ?
C02E P03 C01H 107.0(3) . . ?
C02E P03 C02H 99.5(3) . . ?
C02H P03 Fe02 106.3(2) . . ?
C01D P04 Fe02 117.1(2) . . ?
C01D P04 C01L 103.1(3) . . ?
C01D P04 C03A 106.1(3) . . ?
C01L P04 Fe02 115.9(2) . . ?
C01L P04 C03A 104.5(3) . . ?
C03A P04 Fe02 109.0(2) . . ?
C013 P05 Fe01 114.4(2) . . ?
C013 P05 C021 106.8(3) . . ?
C013 P05 C023 107.0(3) . . ?
C021 P05 Fe01 106.1(2) . . ?
C023 P05 Fe01 120.7(2) . . ?
C023 P05 C021 100.1(3) . . ?
C016 P06 Fe01 117.0(2) . . ?
C016 P06 C01O 103.3(3) . . ?
C016 P06 C02S 106.1(3) . . ?
C01O P06 Fe01 115.9(2) . . ?
C01O P06 C02S 104.2(3) . . ?
C02S P06 Fe01 109.1(2) . . ?
C01F C00V H00V 119.8 . . ?
C01F C00V C023 120.4(6) . . ?
C023 C00V H00V 119.8 . . ?
C011 C00W H00W 119.4 . . ?
C011 C00W C016 121.2(7) . . ?
C016 C00W H00W 119.4 . . ?
C01V N00X Fe01 176.2(6) . . ?
C023 C00Z H00Z 120.2 . . ?
C023 C00Z C029 119.7(6) . . ?
C029 C00Z H00Z 120.2 . . ?
C01C C010 H010 119.6 . . ?
C02E C010 H010 119.6 . . ?
C02E C010 C01C 120.7(6) . . ?
C00W C011 H011 120.0 . . ?
C00W C011 C037 120.0(7) . . ?
C037 C011 H011 120.0 . . ?
C01U C013 P05 118.8(5) . . ?
C030 C013 P05 121.6(5) . . ?
C030 C013 C01U 119.1(6) . . ?
Fe01 C014 H014 126.5 . . ?
C01N C014 Fe01 69.8(4) . . ?
C01N C014 H014 125.5 . . ?
C02T C014 Fe01 69.8(4) . . ?
C02T C014 H014 125.5 . . ?
C02T C014 C01N 109.0(6) . . ?
C019 C015 H015 119.7 . . ?
C019 C015 C01D 120.6(7) . . ?
C01D C015 H015 119.7 . . ?
C00W C016 P06 119.2(5) . . ?
C00W C016 C02Y 118.2(6) . . ?
C02Y C016 P06 122.5(5) . . ?
C01E C017 H017 119.5 . . ?
C01E C017 C01T 120.9(7) . . ?
C01T C017 H017 119.5 . . ?
C01I N018 Fe02 176.9(6) . . ?
C015 C019 H019 119.8 . . ?
C02O C019 C015 120.4(7) . . ?
C02O C019 H019 119.8 . . ?
C02J C01A C02C 125.9(7) . . ?
C02R C01A C02C 126.7(7) . . ?
C02R C01A C02J 107.4(6) . . ?
C010 C01C H01C 120.3 . . ?
C01T C01C C010 119.4(6) . . ?
C01T C01C H01C 120.3 . . ?
C015 C01D P04 118.7(5) . . ?
C02L C01D P04 122.7(5) . . ?
C02L C01D C015 118.5(6) . . ?
C017 C01E H01E 120.0 . . ?
C017 C01E C02E 120.0(6) . . ?
C02E C01E H01E 120.0 . . ?
C00V C01F H01F 120.1 . . ?
C022 C01F C00V 119.8(6) . . ?
C022 C01F H01F 120.1 . . ?
Fe02 C01G H01G 126.2 . . ?
C01Q C01G Fe02 70.2(4) . . ?
C01Q C01G H01G 125.2 . . ?
C02F C01G Fe02 70.0(4) . . ?
C02F C01G H01G 125.2 . . ?
C02F C01G C01Q 109.6(7) . . ?
C024 C01H P03 119.0(5) . . ?
C02G C01H P03 121.5(5) . . ?
C02G C01H C024 118.8(6) . . ?
N018 C01I C02B 176.0(8) . . ?
C027 C01J C03C 126.6(7) . . ?
C02R C01J C027 108.2(7) . . ?
C02R C01J C03C 125.1(7) . . ?
C02Q C01K C02X 108.3(7) . . ?
C02Q C01K C03B 125.0(8) . . ?
C02X C01K C03B 126.6(8) . . ?
C01S C01L P04 123.3(5) . . ?
C01S C01L C028 118.1(6) . . ?
C028 C01L P04 118.6(5) . . ?
Fe02 C01M H01M 125.4 . . ?
C01Q C01M Fe02 70.7(4) . . ?
C01Q C01M H01M 125.9 . . ?
C01Q C01M C02D 108.3(6) . . ?
C02D C01M Fe02 69.6(4) . . ?
C02D C01M H01M 125.9 . . ?
Fe01 C01N H01N 125.3 . . ?
C014 C01N Fe01 70.4(4) . . ?
C014 C01N H01N 126.5 . . ?
C020 C01N Fe01 69.4(4) . . ?
C020 C01N C014 107.0(7) . . ?
C020 C01N H01N 126.5 . . ?
C01P C01O P06 118.0(5) . . ?
C02W C01O P06 123.5(5) . . ?
C02W C01O C01P 118.5(6) . . ?
C01O C01P H01P 120.4 . . ?
C02V C01P C01O 119.3(7) . . ?
C02V C01P H01P 120.4 . . ?
Fe02 C01Q H01Q 125.2 . . ?
C01G C01Q Fe02 70.1(4) . . ?
C01G C01Q H01Q 126.7 . . ?
C01M C01Q Fe02 69.6(4) . . ?
C01M C01Q C01G 106.6(6) . . ?
C01M C01Q H01Q 126.7 . . ?
Fe01 C01R H01R 125.0 . . ?
C020 C01R Fe01 69.8(4) . . ?
C020 C01R H01R 126.5 . . ?
C020 C01R C02T 107.1(6) . . ?
C02T C01R Fe01 70.3(4) . . ?
C02T C01R H01R 126.5 . . ?
C01L C01S H01S 119.6 . . ?
C02I C01S C01L 120.9(7) . . ?
C02I C01S H01S 119.6 . . ?
C017 C01T H01T 120.1 . . ?
C01C C01T C017 119.8(7) . . ?
C01C C01T H01T 120.1 . . ?
C013 C01U H01U 120.1 . . ?
C013 C01U C02U 119.8(7) . . ?
C02U C01U H01U 120.1 . . ?
N00X C01V C02P 177.0(8) . . ?
C02L C01W H01W 120.2 . . ?
C02O C01W H01W 120.2 . . ?
C02O C01W C02L 119.7(7) . . ?
C02M C01Z C02N 126.6(7) . . ?
C02M C01Z C02Q 106.8(6) . . ?
C02Q C01Z C02N 126.6(7) . . ?
Fe01 C020 H020 124.8 . . ?
C01N C020 Fe01 71.3(4) . . ?
C01N C020 C01R 109.1(6) . . ?
C01N C020 H020 125.4 . . ?
C01R C020 Fe01 70.1(4) . . ?
C01R C020 H020 125.4 . . ?
P05 C021 H02A 110.7 . . ?
P05 C021 H02B 110.7 . . ?
H02A C021 H02B 108.8 . . ?
C02S C021 P05 105.4(4) . . ?
C02S C021 H02A 110.7 . . ?
C02S C021 H02B 110.7 . . ?
C01F C022 H022 119.7 . . ?
C029 C022 C01F 120.7(7) . . ?
C029 C022 H022 119.7 . . ?
C00V C023 P05 119.6(5) . . ?
C00V C023 C00Z 119.5(6) . . ?
C00Z C023 P05 120.4(5) . . ?
C01H C024 H024 119.9 . . ?
C01H C024 C02A 120.2(7) . . ?
C02A C024 H024 119.9 . . ?
C028 C026 H026 120.1 . . ?
C036 C026 H026 120.1 . . ?
C036 C026 C028 119.8(7) . . ?
C01J C027 C03L 125.3(8) . . ?
C02J C027 C01J 108.2(7) . . ?
C02J C027 C03L 126.5(8) . . ?
C01L C028 H028 119.8 . . ?
C026 C028 C01L 120.4(7) . . ?
C026 C028 H028 119.8 . . ?
C00Z C029 H029 120.1 . . ?
C022 C029 C00Z 119.9(7) . . ?
C022 C029 H029 120.1 . . ?
C024 C02A H02H 119.8 . . ?
C02K C02A C024 120.4(7) . . ?
C02K C02A H02H 119.8 . . ?
C01I C02B H02I 109.5 . . ?
C01I C02B H02J 109.5 . . ?
C01I C02B H02K 109.5 . . ?
H02I C02B H02J 109.5 . . ?
H02I C02B H02K 109.5 . . ?
H02J C02B H02K 109.5 . . ?
F00D C02C F00K 102.8(7) . . ?
F00D C02C C01A 113.4(7) . . ?
F00K C02C C01A 112.2(7) . . ?
F00Y C02C F00D 105.3(8) . . ?
F00Y C02C F00K 107.3(8) . . ?
F00Y C02C C01A 114.9(7) . . ?
Fe02 C02D H02L 124.9 . . ?
C01M C02D Fe02 70.3(4) . . ?
C01M C02D H02L 126.1 . . ?
C02F C02D Fe02 70.3(4) . . ?
C02F C02D C01M 107.8(6) . . ?
C02F C02D H02L 126.1 . . ?
C010 C02E P03 119.5(5) . . ?
C010 C02E C01E 119.1(6) . . ?
C01E C02E P03 120.8(5) . . ?
Fe02 C02F H02M 124.7 . . ?
C01G C02F Fe02 71.0(4) . . ?
C01G C02F C02D 107.7(6) . . ?
C01G C02F H02M 126.2 . . ?
C02D C02F Fe02 69.8(4) . . ?
C02D C02F H02M 126.2 . . ?
C01H C02G H02N 119.3 . . ?
C01H C02G C031 121.3(7) . . ?
C031 C02G H02N 119.3 . . ?
P03 C02H H02O 110.7 . . ?
P03 C02H H02P 110.7 . . ?
H02O C02H H02P 108.8 . . ?
C03A C02H P03 105.0(4) . . ?
C03A C02H H02O 110.7 . . ?
C03A C02H H02P 110.7 . . ?
C01S C02I H02Q 119.8 . . ?
C036 C02I C01S 120.5(7) . . ?
C036 C02I H02Q 119.8 . . ?
C01A C02J C039 124.9(7) . . ?
C027 C02J C01A 107.8(6) . . ?
C027 C02J C039 127.0(7) . . ?
C02A C02K H02R 120.0 . . ?
C02A C02K C031 120.0(7) . . ?
C031 C02K H02R 120.0 . . ?
C01D C02L C01W 120.7(7) . . ?
C01D C02L H02S 119.6 . . ?
C01W C02L H02S 119.6 . . ?
C01Z C02M C03D 125.1(7) . . ?
C02X C02M C01Z 108.3(6) . . ?
C02X C02M C03D 126.4(7) . . ?
F00E C02N F00M 103.7(7) . . ?
F00E C02N F012 103.6(8) . . ?
F00E C02N C01Z 114.2(7) . . ?
F00M C02N C01Z 112.0(7) . . ?
F012 C02N F00M 107.6(8) . . ?
F012 C02N C01Z 114.8(7) . . ?
C019 C02O H02X 120.0 . . ?
C01W C02O C019 120.0(7) . . ?
C01W C02O H02X 120.0 . . ?
C01V C02P H02C 109.5 . . ?
C01V C02P H02D 109.5 . . ?
C01V C02P H02E 109.5 . . ?
H02C C02P H02D 109.5 . . ?
H02C C02P H02E 109.5 . . ?
H02D C02P H02E 109.5 . . ?
C01K C02Q C01Z 108.6(7) . . ?
C01K C02Q C035 126.6(7) . . ?
C01Z C02Q C035 124.5(7) . . ?
C01A C02R C02Z 125.1(7) . . ?
C01J C02R C01A 108.3(7) . . ?
C01J C02R C02Z 126.3(7) . . ?
P06 C02S H02F 110.2 . . ?
P06 C02S H02G 110.2 . . ?
C021 C02S P06 107.6(5) . . ?
C021 C02S H02F 110.2 . . ?
C021 C02S H02G 110.2 . . ?
H02F C02S H02G 108.5 . . ?
Fe01 C02T H02T 124.8 . . ?
C014 C02T Fe01 71.2(4) . . ?
C014 C02T C01R 107.8(6) . . ?
C014 C02T H02T 126.1 . . ?
C01R C02T Fe01 69.5(4) . . ?
C01R C02T H02T 126.1 . . ?
C01U C02U H02U 119.7 . . ?
C038 C02U C01U 120.7(7) . . ?
C038 C02U H02U 119.7 . . ?
C01P C02V H02V 119.8 . . ?
C034 C02V C01P 120.4(7) . . ?
C034 C02V H02V 119.8 . . ?
C01O C02W H02W 119.5 . . ?
C03E C02W C01O 121.0(7) . . ?
C03E C02W H02W 119.5 . . ?
C01K C02X C02M 107.9(7) . . ?
C01K C02X C03O 125.4(8) . . ?
C02M C02X C03O 126.7(8) . . ?
C016 C02Y H02Y 119.7 . . ?
C032 C02Y C016 120.5(7) . . ?
C032 C02Y H02Y 119.7 . . ?
F00F C02Z F00I 105.9(7) . . ?
F00F C02Z C02R 113.2(8) . . ?
F00I C02Z C02R 113.4(8) . . ?
F00N C02Z F00F 103.5(9) . . ?
F00N C02Z F00I 106.6(8) . . ?
F00N C02Z C02R 113.4(7) . . ?
C013 C030 H030 119.3 . . ?
C013 C030 C033 121.4(7) . . ?
C033 C030 H030 119.3 . . ?
C02G C031 H031 120.3 . . ?
C02K C031 C02G 119.4(7) . . ?
C02K C031 H031 120.3 . . ?
C02Y C032 H032 120.1 . . ?
C037 C032 C02Y 119.8(7) . . ?
C037 C032 H032 120.1 . . ?
C030 C033 H033 120.6 . . ?
C038 C033 C030 118.9(7) . . ?
C038 C033 H033 120.6 . . ?
C02V C034 H034 119.9 . . ?
C03E C034 C02V 120.2(7) . . ?
C03E C034 H034 119.9 . . ?
F00G C035 F00H 105.9(7) . . ?
F00G C035 C02Q 113.3(8) . . ?
F00H C035 C02Q 113.0(9) . . ?
F00Q C035 F00G 104.1(9) . . ?
F00Q C035 F00H 107.3(9) . . ?
F00Q C035 C02Q 112.6(7) . . ?
C026 C036 H036 119.9 . . ?
C02I C036 C026 120.2(7) . . ?
C02I C036 H036 119.9 . . ?
C011 C037 H037 119.8 . . ?
C032 C037 C011 120.3(7) . . ?
C032 C037 H037 119.8 . . ?
C02U C038 C033 120.2(7) . . ?
C02U C038 H038 119.9 . . ?
C033 C038 H038 119.9 . . ?
C02J C039 F5 105.6(9) . . ?
F1 C039 C02J 115.1(7) . . ?
F1 C039 F3 85.4(10) . . ?
F1 C039 F5 94.9(9) . . ?
F3 C039 C02J 110.8(8) . . ?
F4 C039 C02J 123.3(10) . . ?
F4 C039 F1 111.5(9) . . ?
F4 C039 F3 103.1(11) . . ?
F2 C039 C02J 114.1(8) . . ?
F2 C039 F1 123.3(11) . . ?
F2 C039 F5 97.6(13) . . ?
P04 C03A H03A 110.0 . . ?
P04 C03A H03B 110.0 . . ?
C02H C03A P04 108.3(5) . . ?
C02H C03A H03A 110.0 . . ?
C02H C03A H03B 110.0 . . ?
H03A C03A H03B 108.4 . . ?
F00T C03B C01K 113.9(10) . . ?
F00T C03B F01X 105.2(9) . . ?
F01X C03B C01K 112.4(8) . . ?
F025 C03B F00T 108.1(11) . . ?
F025 C03B C01K 112.2(8) . . ?
F025 C03B F01X 104.4(12) . . ?
F00S C03C F01B 115.7(10) . . ?
F00S C03C C01J 115.8(10) . . ?
F00S C03C F01Y 104.7(8) . . ?
F00S C03C F15 85.5(11) . . ?
F01B C03C C01J 111.2(8) . . ?
F01B C03C F01Y 95.3(11) . . ?
F01Y C03C C01J 112.0(8) . . ?
F01Y C03C F15 126.7(16) . . ?
F15 C03C C01J 109.2(13) . . ?
C02M C03D F7 104.4(9) . . ?
F6 C03D C02M 114.9(7) . . ?
F6 C03D F7 95.8(9) . . ?
F6 C03D F10 85.0(10) . . ?
F9 C03D C02M 121.9(10) . . ?
F9 C03D F6 113.1(9) . . ?
F9 C03D F10 104.2(11) . . ?
F8 C03D C02M 113.4(9) . . ?
F8 C03D F6 123.5(11) . . ?
F8 C03D F7 98.9(13) . . ?
F10 C03D C02M 110.5(8) . . ?
C02W C03E H03E 119.7 . . ?
C034 C03E C02W 120.5(7) . . ?
C034 C03E H03E 119.7 . . ?
F00R C03L C027 117.8(11) . . ?
F00R C03L F03G 98.7(9) . . ?
F00R C03L F03T 120.1(11) . . ?
F00R C03L F13 79.9(10) . . ?
C027 C03L F03G 107.6(9) . . ?
C027 C03L F13 103.9(10) . . ?
F03T C03L C027 112.3(9) . . ?
F03T C03L F03G 95.4(12) . . ?
F14 C03L F00R 106.0(17) . . ?
F14 C03L C027 130.4(15) . . ?
F14 C03L F13 105.7(18) . . ?
Cl09 C03N H03C 109.1 . . ?
Cl09 C03N H03D 109.1 . . ?
Cl2 C03N Cl09 112.7(7) . . ?
Cl2 C03N H03C 109.1 . . ?
Cl2 C03N H03D 109.1 . . ?
H03C C03N H03D 107.8 . . ?
F00U C03O C02X 118.2(10) . . ?
F00U C03O F03H 98.6(9) . . ?
F00U C03O F03R 119.0(11) . . ?
F00U C03O F12 78.4(10) . . ?
C02X C03O F03H 108.1(10) . . ?
C02X C03O F12 104.7(9) . . ?
F03R C03O C02X 112.7(9) . . ?
F03R C03O F03H 95.4(12) . . ?
F11 C03O F00U 104.1(16) . . ?
F11 C03O C02X 132.0(15) . . ?
F11 C03O F12 105.2(18) . . ?
Cl0A C03U H03F 109.2 . . ?
Cl0A C03U H03G 109.2 . . ?
Cl1 C03U Cl0A 112.0(7) . . ?
Cl1 C03U H03F 109.2 . . ?
Cl1 C03U H03G 109.2 . . ?
H03F C03U H03G 107.9 . . ?
Cl07 C1 Cl00 106.7(9) . . ?
Cl07 C1 Cl4 115.4(10) . . ?
Cl07 C1 H1AA 110.4 . . ?
Cl07 C1 H1AB 110.4 . . ?
Cl07 C1 H1BC 108.4 . . ?
Cl07 C1 H1BD 108.4 . . ?
Cl00 C1 H1AA 110.4 . . ?
Cl00 C1 H1AB 110.4 . . ?
Cl4 C1 H1BC 108.4 . . ?
Cl4 C1 H1BD 108.4 . . ?
H1AA C1 H1AB 108.6 . . ?
H1BC C1 H1BD 107.5 . . ?
Cl08 C2 Cl 105.9(8) . . ?
Cl08 C2 Cl3 116.9(9) . . ?
Cl08 C2 H2AA 110.5 . . ?
Cl08 C2 H2AB 110.5 . . ?
Cl08 C2 H2BC 108.1 . . ?
Cl08 C2 H2BD 108.1 . . ?
Cl C2 H2AA 110.6 . . ?
Cl C2 H2AB 110.5 . . ?
Cl3 C2 H2BC 108.1 . . ?
Cl3 C2 H2BD 108.1 . . ?
H2AA C2 H2AB 108.7 . . ?
H2BC C2 H2BD 107.3 . . ?

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
Fe01 P05 C013 C01U -70.1(6) . . . . ?
Fe01 P05 C013 C030 101.0(6) . . . . ?
Fe01 P05 C021 C02S 52.6(5) . . . . ?
Fe01 P05 C023 C00V -12.2(6) . . . . ?
Fe01 P05 C023 C00Z 176.5(4) . . . . ?
Fe01 P06 C016 C00W -87.8(5) . . . . ?
Fe01 P06 C016 C02Y 87.0(6) . . . . ?
Fe01 P06 C01O C01P 32.0(6) . . . . ?
Fe01 P06 C01O C02W -149.5(5) . . . . ?
Fe01 P06 C02S C021 29.4(5) . . . . ?
Fe01 C014 C01N C020 60.0(5) . . . . ?
Fe01 C014 C02T C01R -60.1(5) . . . . ?
Fe01 C01N C020 C01R 60.1(5) . . . . ?
Fe01 C01R C020 C01N -60.9(5) . . . . ?
Fe01 C01R C02T C014 61.2(5) . . . . ?
Fe02 P03 C01H C024 69.5(6) . . . . ?
Fe02 P03 C01H C02G -100.7(6) . . . . ?
Fe02 P03 C02E C010 11.5(6) . . . . ?
Fe02 P03 C02E C01E -176.5(5) . . . . ?
Fe02 P03 C02H C03A -52.1(5) . . . . ?
Fe02 P04 C01D C015 87.8(5) . . . . ?
Fe02 P04 C01D C02L -88.2(6) . . . . ?
Fe02 P04 C01L C01S 149.1(5) . . . . ?
Fe02 P04 C01L C028 -31.6(6) . . . . ?
Fe02 P04 C03A C02H -29.4(5) . . . . ?
Fe02 C01G C01Q C01M -60.4(4) . . . . ?
Fe02 C01G C02F C02D 60.4(5) . . . . ?
Fe02 C01M C01Q C01G 60.6(5) . . . . ?
Fe02 C01M C02D C02F -60.6(5) . . . . ?
Fe02 C02D C02F C01G -61.2(5) . . . . ?
P03 C01H C024 C02A -170.2(5) . . . . ?
P03 C01H C02G C031 170.2(6) . . . . ?
P03 C02H C03A P04 50.4(5) . . . . ?
P04 C01D C02L C01W 175.9(5) . . . . ?
P04 C01L C01S C02I -178.3(5) . . . . ?
P04 C01L C028 C026 179.5(5) . . . . ?
P05 C013 C01U C02U 169.7(5) . . . . ?
P05 C013 C030 C033 -170.5(6) . . . . ?
P05 C021 C02S P06 -50.7(5) . . . . ?
P06 C016 C02Y C032 -177.4(5) . . . . ?
P06 C01O C01P C02V 179.1(5) . . . . ?
P06 C01O C02W C03E 178.6(6) . . . . ?
C00V C01F C022 C029 2.4(11) . . . . ?
C00W C011 C037 C032 -0.3(11) . . . . ?
C00W C016 C02Y C032 -2.6(10) . . . . ?
C010 C01C C01T C017 -1.2(11) . . . . ?
C011 C00W C016 P06 176.6(5) . . . . ?
C011 C00W C016 C02Y 1.6(10) . . . . ?
C013 P05 C021 C02S 175.0(4) . . . . ?
C013 P05 C023 C00V -145.2(5) . . . . ?
C013 P05 C023 C00Z 43.4(6) . . . . ?
C013 C01U C02U C038 1.6(11) . . . . ?
C013 C030 C033 C038 0.6(12) . . . . ?
C014 C01N C020 Fe01 -60.7(5) . . . . ?
C014 C01N C020 C01R -0.6(8) . . . . ?
C015 C019 C02O C01W 0.7(11) . . . . ?
C015 C01D C02L C01W -0.1(10) . . . . ?
C016 P06 C01O C01P -97.3(6) . . . . ?
C016 P06 C01O C02W 81.2(6) . . . . ?
C016 P06 C02S C021 156.3(4) . . . . ?
C016 C00W C011 C037 -0.2(10) . . . . ?
C016 C02Y C032 C037 2.2(10) . . . . ?
C017 C01E C02E P03 -172.8(6) . . . . ?
C017 C01E C02E C010 -0.8(11) . . . . ?
C019 C015 C01D P04 -176.9(5) . . . . ?
C019 C015 C01D C02L -0.8(10) . . . . ?
C01A C02J C039 F1 117.7(10) . . . . ?
C01A C02J C039 F3 22.8(12) . . . . ?
C01A C02J C039 F4 -99.9(14) . . . . ?
C01A C02J C039 F5 -139.2(10) . . . . ?
C01A C02J C039 F2 -33.2(16) . . . . ?
C01A C02R C02Z F00F -44.4(12) . . . . ?
C01A C02R C02Z F00I 76.3(12) . . . . ?
C01A C02R C02Z F00N -162.0(9) . . . . ?
C01C C010 C02E P03 171.3(5) . . . . ?
C01C C010 C02E C01E -0.9(10) . . . . ?
C01D P04 C01L C01S -81.7(6) . . . . ?
C01D P04 C01L C028 97.7(5) . . . . ?
C01D P04 C03A C02H -156.4(5) . . . . ?
C01D C015 C019 C02O 0.5(10) . . . . ?
C01E C017 C01T C01C -0.4(11) . . . . ?
C01F C00V C023 P05 -170.7(5) . . . . ?
C01F C00V C023 C00Z 0.7(10) . . . . ?
C01F C022 C029 C00Z -1.4(11) . . . . ?
C01H P03 C02E C010 145.0(5) . . . . ?
C01H P03 C02E C01E -43.0(7) . . . . ?
C01H P03 C02H C03A -174.8(4) . . . . ?
C01H C024 C02A C02K 0.3(11) . . . . ?
C01H C02G C031 C02K -0.8(12) . . . . ?
C01J C027 C02J C01A -0.8(9) . . . . ?
C01J C027 C02J C039 173.2(8) . . . . ?
C01J C027 C03L F00R 69.5(15) . . . . ?
C01J C027 C03L F03G -40.8(13) . . . . ?
C01J C027 C03L F03T -144.5(12) . . . . ?
C01J C027 C03L F13 155.3(10) . . . . ?
C01J C027 C03L F14 -79(3) . . . . ?
C01J C02R C02Z F00F 128.9(9) . . . . ?
C01J C02R C02Z F00I -110.4(10) . . . . ?
C01J C02R C02Z F00N 11.3(15) . . . . ?
C01K C02Q C035 F00G -128.9(9) . . . . ?
C01K C02Q C035 F00H 110.7(10) . . . . ?
C01K C02Q C035 F00Q -11.1(16) . . . . ?
C01K C02X C03O F00U -70.7(15) . . . . ?
C01K C02X C03O F03H 40.0(13) . . . . ?
C01K C02X C03O F03R 144.2(12) . . . . ?
C01K C02X C03O F12 -155.2(10) . . . . ?
C01K C02X C03O F11 78(3) . . . . ?
C01L P04 C01D C015 -40.7(6) . . . . ?
C01L P04 C01D C02L 143.3(6) . . . . ?
C01L P04 C03A C02H 95.1(5) . . . . ?
C01L C01S C02I C036 -2.5(11) . . . . ?
C01M C02D C02F Fe02 60.6(5) . . . . ?
C01M C02D C02F C01G -0.6(8) . . . . ?
C01N C014 C02T Fe01 59.0(5) . . . . ?
C01N C014 C02T C01R -1.1(8) . . . . ?
C01O P06 C016 C00W 40.9(6) . . . . ?
C01O P06 C016 C02Y -144.4(6) . . . . ?
C01O P06 C02S C021 -95.0(5) . . . . ?
C01O C01P C02V C034 1.5(11) . . . . ?
C01O C02W C03E C034 3.4(12) . . . . ?
C01P C01O C02W C03E -2.9(11) . . . . ?
C01P C02V C034 C03E -1.0(11) . . . . ?
C01Q C01G C02F Fe02 -59.2(5) . . . . ?
C01Q C01G C02F C02D 1.2(8) . . . . ?
C01Q C01M C02D Fe02 60.4(5) . . . . ?
C01Q C01M C02D C02F -0.2(7) . . . . ?
C01S C01L C028 C026 -1.1(10) . . . . ?
C01S C02I C036 C026 1.3(11) . . . . ?
C01T C017 C01E C02E 1.4(11) . . . . ?
C01U C013 C030 C033 0.6(11) . . . . ?
C01U C02U C038 C033 -0.3(12) . . . . ?
C01Z C02M C02X C01K 1.8(9) . . . . ?
C01Z C02M C02X C03O 179.5(9) . . . . ?
C01Z C02M C03D F6 -117.2(10) . . . . ?
C01Z C02M C03D F9 99.8(14) . . . . ?
C01Z C02M C03D F7 139.3(9) . . . . ?
C01Z C02M C03D F8 32.7(16) . . . . ?
C01Z C02M C03D F10 -23.1(12) . . . . ?
C01Z C02Q C035 F00G 44.6(12) . . . . ?
C01Z C02Q C035 F00H -75.8(12) . . . . ?
C01Z C02Q C035 F00Q 162.4(9) . . . . ?
C020 C01R C02T Fe01 -60.4(5) . . . . ?
C020 C01R C02T C014 0.8(7) . . . . ?
C021 P05 C013 C01U 172.8(5) . . . . ?
C021 P05 C013 C030 -16.0(7) . . . . ?
C021 P05 C023 C00V 103.5(6) . . . . ?
C021 P05 C023 C00Z -67.8(6) . . . . ?
C023 P05 C013 C01U 66.3(6) . . . . ?
C023 P05 C013 C030 -122.6(6) . . . . ?
C023 P05 C021 C02S -73.6(5) . . . . ?
C023 C00V C01F C022 -2.0(10) . . . . ?
C023 C00Z C029 C022 0.1(10) . . . . ?
C024 C01H C02G C031 -0.1(11) . . . . ?
C024 C02A C02K C031 -1.1(12) . . . . ?
C027 C01J C02R C01A 1.0(9) . . . . ?
C027 C01J C02R C02Z -173.3(9) . . . . ?
C027 C01J C03C F00S 105.8(10) . . . . ?
C027 C01J C03C F01B -28.9(16) . . . . ?
C027 C01J C03C F01Y -134.2(9) . . . . ?
C027 C01J C03C F15 11.4(18) . . . . ?
C027 C02J C039 F1 -55.3(13) . . . . ?
C027 C02J C039 F3 -150.1(10) . . . . ?
C027 C02J C039 F4 87.1(14) . . . . ?
C027 C02J C039 F5 47.9(12) . . . . ?
C027 C02J C039 F2 153.9(13) . . . . ?
C028 C01L C01S C02I 2.3(10) . . . . ?
C028 C026 C036 C02I -0.2(11) . . . . ?
C029 C00Z C023 P05 171.6(5) . . . . ?
C029 C00Z C023 C00V 0.2(10) . . . . ?
C02A C02K C031 C02G 1.4(12) . . . . ?
C02C C01A C02J C027 -176.2(7) . . . . ?
C02C C01A C02J C039 9.7(12) . . . . ?
C02C C01A C02R C01J 176.2(8) . . . . ?
C02C C01A C02R C02Z -9.5(13) . . . . ?
C02D C01M C01Q Fe02 -59.8(5) . . . . ?
C02D C01M C01Q C01G 0.9(7) . . . . ?
C02E P03 C01H C024 -67.2(6) . . . . ?
C02E P03 C01H C02G 122.5(6) . . . . ?
C02E P03 C02H C03A 74.1(5) . . . . ?
C02E C010 C01C C01T 1.9(10) . . . . ?
C02F C01G C01Q Fe02 59.1(5) . . . . ?
C02F C01G C01Q C01M -1.3(8) . . . . ?
C02G C01H C024 C02A 0.4(10) . . . . ?
C02H P03 C01H C024 -173.1(5) . . . . ?
C02H P03 C01H C02G 16.7(7) . . . . ?
C02H P03 C02E C010 -104.1(6) . . . . ?
C02H P03 C02E C01E 67.9(6) . . . . ?
C02J C01A C02C F00D 167.7(7) . . . . ?
C02J C01A C02C F00K 51.8(11) . . . . ?
C02J C01A C02C F00Y -71.1(11) . . . . ?
C02J C01A C02R C01J -1.4(9) . . . . ?
C02J C01A C02R C02Z 172.9(8) . . . . ?
C02J C027 C03L F00R -111.7(11) . . . . ?
C02J C027 C03L F03G 138.0(9) . . . . ?
C02J C027 C03L F03T 34.3(17) . . . . ?
C02J C027 C03L F13 -25.9(14) . . . . ?
C02J C027 C03L F14 99(3) . . . . ?
C02L C01W C02O C019 -1.6(11) . . . . ?
C02M C01Z C02N F00E -169.0(7) . . . . ?
C02M C01Z C02N F00M -51.5(11) . . . . ?
C02M C01Z C02N F012 71.6(11) . . . . ?
C02M C01Z C02Q C01K 1.9(9) . . . . ?
C02M C01Z C02Q C035 -172.6(8) . . . . ?
C02M C02X C03O F00U 111.9(11) . . . . ?
C02M C02X C03O F03H -137.4(9) . . . . ?
C02M C02X C03O F03R -33.2(18) . . . . ?
C02M C02X C03O F12 27.4(14) . . . . ?
C02M C02X C03O F11 -100(3) . . . . ?
C02N C01Z C02M C02X 175.9(7) . . . . ?
C02N C01Z C02M C03D -9.5(12) . . . . ?
C02N C01Z C02Q C01K -176.3(7) . . . . ?
C02N C01Z C02Q C035 9.2(13) . . . . ?
C02O C01W C02L C01D 1.3(11) . . . . ?
C02Q C01K C02X C02M -0.6(9) . . . . ?
C02Q C01K C02X C03O -178.4(9) . . . . ?
C02Q C01K C03B F00T 77.6(13) . . . . ?
C02Q C01K C03B F01X -41.9(14) . . . . ?
C02Q C01K C03B F025 -159.2(12) . . . . ?
C02Q C01Z C02M C02X -2.3(8) . . . . ?
C02Q C01Z C02M C03D 172.2(8) . . . . ?
C02Q C01Z C02N F00E 8.9(11) . . . . ?
C02Q C01Z C02N F00M 126.3(9) . . . . ?
C02Q C01Z C02N F012 -110.5(10) . . . . ?
C02R C01A C02C F00D -9.5(12) . . . . ?
C02R C01A C02C F00K -125.4(9) . . . . ?
C02R C01A C02C F00Y 111.7(11) . . . . ?
C02R C01A C02J C027 1.4(8) . . . . ?
C02R C01A C02J C039 -172.7(8) . . . . ?
C02R C01J C027 C02J -0.1(9) . . . . ?
C02R C01J C027 C03L 178.9(9) . . . . ?
C02R C01J C03C F00S -76.7(13) . . . . ?
C02R C01J C03C F01B 148.6(11) . . . . ?
C02R C01J C03C F01Y 43.3(13) . . . . ?
C02R C01J C03C F15 -171.1(14) . . . . ?
C02S P06 C016 C00W 150.2(5) . . . . ?
C02S P06 C016 C02Y -35.0(6) . . . . ?
C02S P06 C01O C01P 152.0(5) . . . . ?
C02S P06 C01O C02W -29.5(7) . . . . ?
C02T C014 C01N Fe01 -59.0(5) . . . . ?
C02T C014 C01N C020 1.1(8) . . . . ?
C02T C01R C020 Fe01 60.7(4) . . . . ?
C02T C01R C020 C01N -0.1(8) . . . . ?
C02V C034 C03E C02W -1.4(12) . . . . ?
C02W C01O C01P C02V 0.5(10) . . . . ?
C02X C01K C02Q C01Z -0.8(9) . . . . ?
C02X C01K C02Q C035 173.6(9) . . . . ?
C02X C01K C03B F00T -107.0(10) . . . . ?
C02X C01K C03B F01X 133.5(10) . . . . ?
C02X C01K C03B F025 16.2(17) . . . . ?
C02X C02M C03D F6 56.4(13) . . . . ?
C02X C02M C03D F9 -86.7(14) . . . . ?
C02X C02M C03D F7 -47.2(12) . . . . ?
C02X C02M C03D F8 -153.8(12) . . . . ?
C02X C02M C03D F10 150.4(9) . . . . ?
C02Y C032 C037 C011 -0.7(11) . . . . ?
C030 C013 C01U C02U -1.7(10) . . . . ?
C030 C033 C038 C02U -0.7(12) . . . . ?
C036 C026 C028 C01L 0.1(11) . . . . ?
C03A P04 C01D C015 -150.3(5) . . . . ?
C03A P04 C01D C02L 33.7(7) . . . . ?
C03A P04 C01L C01S 29.1(6) . . . . ?
C03A P04 C01L C028 -151.5(5) . . . . ?
C03B C01K C02Q C01Z 175.3(9) . . . . ?
C03B C01K C02Q C035 -10.3(15) . . . . ?
C03B C01K C02X C02M -176.6(9) . . . . ?
C03B C01K C02X C03O 5.6(15) . . . . ?
C03C C01J C027 C02J 177.8(9) . . . . ?
C03C C01J C027 C03L -3.2(15) . . . . ?
C03C C01J C02R C01A -176.9(9) . . . . ?
C03C C01J C02R C02Z 8.8(15) . . . . ?
C03D C02M C02X C01K -172.6(8) . . . . ?
C03D C02M C02X C03O 5.1(14) . . . . ?
C03L C027 C02J C01A -179.8(9) . . . . ?
C03L C027 C02J C039 -5.8(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(2)
2 0.03(2)

####################################################################### 
# 
# 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_ruthenocene
_database_code_depnum_ccdc_archive 'CCDC 2440857'
loop_
_audit_author_name
_audit_author_address
'Robin Sievers'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2025-04-03 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2025-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H5 F15 Ru'
_chemical_formula_sum            'C15 H5 F15 Ru'
_chemical_formula_weight         571.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.3204(3)
_cell_length_b                   15.6095(7)
_cell_length_c                   14.6724(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.01(2)
_cell_angle_gamma                90
_cell_volume                     1676.58(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.092
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14655
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_min         1.305
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.15
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.00
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4007
_reflns_number_total             5034
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       
'Bruker BIS V6.2.18/2023-03-24 and APEX4 2022.1-1'
_computing_data_reduction        'SAINT V8.40B'
_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)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.0046(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5034
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0785
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+17.3717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2176
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 2.02658
 0.34732 -1.52123 0.14733
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(F8) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C10)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F12) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F4)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Others
 Sof(Ru2)=1-FVAR(1)
 Sof(Ru1)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C1(H1), C3(H3)
;
_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 0.49931(11) 0.56935(4) 0.25155(5) 0.01187(19) Uani 0.722(2) 1 d . . P .
.
F4 F 0.6128(8) 0.4223(4) 0.0834(4) 0.0408(14) Uani 1 1 d . U . . .
F7 F 0.6056(9) 0.3722(4) 0.3440(5) 0.0449(15) Uani 1 1 d . . . . .
C6 C 0.7491(14) 0.5927(6) 0.1743(5) 0.0195(15) Uani 1 1 d . . . . .
C8 C 0.7434(14) 0.5032(4) 0.2995(5) 0.0148(13) Uani 1 1 d . . . . .
C13 C 0.7411(15) 0.4243(5) 0.3588(5) 0.0253(16) Uani 1 1 d . . . . .
F5 F 0.9023(8) 0.4269(5) 0.0902(5) 0.0487(18) Uani 1 1 d . . . . .
F8 F 0.8967(8) 0.3816(4) 0.3528(5) 0.0459(16) Uani 1 1 d . U . . .
C5 C 0.2521(12) 0.6465(6) 0.2309(6) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.254962 0.705807 0.216222 0.037 Uiso 1 1 calc R U . . .
F6 F 0.7487(11) 0.3523(3) 0.1859(4) 0.0443(14) Uani 1 1 d . . . . .
C9 C 0.7469(14) 0.5900(5) 0.3311(5) 0.0157(13) Uani 1 1 d . . . . .
F14 F 0.9074(11) 0.7726(4) 0.2871(7) 0.079(3) Uani 1 1 d . U . . .
C7 C 0.7491(14) 0.5047(5) 0.2037(5) 0.0184(15) Uani 1 1 d . . . . .
C12 C 0.7558(15) 0.4268(5) 0.1398(5) 0.0259(16) Uani 1 1 d . . . . .
F13 F 0.6227(11) 0.7733(4) 0.3061(8) 0.088(4) Uani 1 1 d . . . . .
F3 F 0.9034(7) 0.6689(5) 0.0628(5) 0.058(2) Uani 1 1 d . . . . .
C10 C 0.7491(10) 0.6453(4) 0.2548(6) 0.0181(12) Uani 1 1 d . U . . .
C4 C 0.2463(14) 0.6103(7) 0.3196(7) 0.036(2) Uani 1 1 d . . . . .
H4 H 0.241048 0.641370 0.375228 0.044 Uiso 1 1 calc R U . . .
F1 F 0.6133(8) 0.6751(4) 0.0547(4) 0.0400(14) Uani 1 1 d . U . . .
C2 C 0.2510(15) 0.5007(6) 0.2159(8) 0.034(2) Uani 1 1 d . . . . .
H2 H 0.250774 0.444991 0.189744 0.040 Uiso 1 1 calc R U . . .
C1 C 0.2527(15) 0.5786(6) 0.1698(7) 0.0253(18) Uani 1 1 d . . . . .
H1 H 0.254204 0.584531 0.105367 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2494(14) 0.5218(7) 0.3114(6) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.250468 0.482031 0.360319 0.040 Uiso 1 1 calc R U . . .
F9 F 0.7211(18) 0.4472(4) 0.4471(4) 0.081(3) Uani 1 1 d . . . . .
C15 C 0.7529(10) 0.7418(5) 0.2545(7) 0.0324(17) Uani 1 1 d . . . . .
C11 C 0.7376(12) 0.6240(6) 0.0736(5) 0.0277(17) Uani 1 1 d . . . . .
C14 C 0.7802(10) 0.6181(6) 0.4294(5) 0.0247(16) Uani 1 1 d . U . . .
F15 F 0.734(2) 0.7753(4) 0.1731(6) 0.105(4) Uani 1 1 d . . . . .
F2 F 0.7517(16) 0.5609(4) 0.0151(4) 0.067(2) Uani 1 1 d . . . . .
Ru2 Ru 0.0041(4) 0.56737(14) 0.25176(18) 0.0268(7) Uani 0.278(2) 1 d . . P . .
F12 F 0.8380(13) 0.6986(6) 0.4341(6) 0.072(2) Uani 1 1 d . U . A 2
F11 F 0.9043(10) 0.5788(6) 0.4705(4) 0.067(3) Uani 1 1 d . . . B 2
F10 F 0.6263(9) 0.6089(6) 0.4778(5) 0.0593(19) Uani 1 1 d . U . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C6 2.182(10) . ?
Ru1 C8 2.180(10) . ?
Ru1 C5 2.195(9) . ?
Ru1 C9 2.180(9) . ?
Ru1 C7 2.204(10) . ?
Ru1 C10 2.179(7) . ?
Ru1 C4 2.200(10) . ?
Ru1 C2 2.174(10) . ?
Ru1 C1 2.172(11) . ?
Ru1 C3 2.160(10) . ?
F4 C12 1.336(11) . ?
F7 C13 1.301(11) . ?
C6 C7 1.440(11) . ?
C6 C10 1.438(12) . ?
C6 C11 1.559(10) . ?
C6 Ru2 2.220(10) 1_655 ?
C8 C13 1.507(10) . ?
C8 C9 1.433(10) . ?
C8 C7 1.407(8) . ?
C8 Ru2 2.267(10) 1_655 ?
C13 F8 1.324(12) . ?
C13 F9 1.352(10) . ?
F5 C12 1.297(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.420(14) . ?
C5 C1 1.389(12) . ?
C5 Ru2 2.217(9) . ?
F6 C12 1.346(10) . ?
C9 C10 1.413(11) . ?
C9 C14 1.527(11) . ?
C9 Ru2 2.242(10) 1_655 ?
F14 C15 1.319(10) . ?
C7 C12 1.535(11) . ?
C7 Ru2 2.223(10) 1_655 ?
F13 C15 1.313(12) . ?
F3 C11 1.410(10) . ?
C10 C15 1.507(10) . ?
C10 Ru2 2.228(8) 1_655 ?
C4 H4 0.9500 . ?
C4 C3 1.386(16) . ?
C4 Ru2 2.141(12) . ?
F1 C11 1.241(10) . ?
C2 H2 0.9500 . ?
C2 C1 1.392(13) . ?
C2 C3 1.439(15) . ?
C2 Ru2 2.151(11) . ?
C1 H1 0.9500 . ?
C1 Ru2 2.189(11) . ?
C3 H3 0.9500 . ?
C3 Ru2 2.120(11) . ?
C15 F15 1.311(12) . ?
C11 F2 1.312(11) . ?
C14 F12 1.328(12) . ?
C14 F11 1.251(11) . ?
C14 F10 1.340(9) . ?

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
C6 Ru1 C5 121.9(3) . . ?
C6 Ru1 C7 38.3(3) . . ?
C6 Ru1 C4 153.3(4) . . ?
C8 Ru1 C6 63.9(3) . . ?
C8 Ru1 C5 168.5(3) . . ?
C8 Ru1 C7 37.4(2) . . ?
C8 Ru1 C4 132.9(3) . . ?
C5 Ru1 C7 153.1(3) . . ?
C5 Ru1 C4 37.7(4) . . ?
C9 Ru1 C6 63.7(2) . . ?
C9 Ru1 C8 38.4(3) . . ?
C9 Ru1 C5 132.7(3) . . ?
C9 Ru1 C7 63.2(3) . . ?
C9 Ru1 C10 37.8(3) . . ?
C9 Ru1 C4 114.5(3) . . ?
C10 Ru1 C6 38.5(3) . . ?
C10 Ru1 C8 64.1(3) . . ?
C10 Ru1 C5 113.3(3) . . ?
C10 Ru1 C7 63.9(3) . . ?
C10 Ru1 C4 122.6(4) . . ?
C4 Ru1 C7 167.6(4) . . ?
C2 Ru1 C6 131.2(4) . . ?
C2 Ru1 C8 121.9(4) . . ?
C2 Ru1 C5 63.1(4) . . ?
C2 Ru1 C9 153.8(3) . . ?
C2 Ru1 C7 113.0(3) . . ?
C2 Ru1 C10 167.1(4) . . ?
C2 Ru1 C4 63.1(4) . . ?
C1 Ru1 C6 113.5(3) . . ?
C1 Ru1 C8 153.0(3) . . ?
C1 Ru1 C5 37.1(3) . . ?
C1 Ru1 C9 167.6(4) . . ?
C1 Ru1 C7 123.0(3) . . ?
C1 Ru1 C10 132.3(3) . . ?
C1 Ru1 C4 62.1(3) . . ?
C1 Ru1 C2 37.4(4) . . ?
C3 Ru1 C6 168.0(4) . . ?
C3 Ru1 C8 113.6(3) . . ?
C3 Ru1 C5 63.0(4) . . ?
C3 Ru1 C9 122.5(3) . . ?
C3 Ru1 C7 132.4(4) . . ?
C3 Ru1 C10 152.7(4) . . ?
C3 Ru1 C4 37.1(4) . . ?
C3 Ru1 C2 38.8(4) . . ?
C3 Ru1 C1 62.8(4) . . ?
Ru1 C6 Ru2 114.1(3) . 1_655 ?
C7 C6 Ru1 71.6(5) . . ?
C7 C6 C11 125.7(8) . . ?
C7 C6 Ru2 71.2(5) . 1_655 ?
C10 C6 Ru1 70.6(5) . . ?
C10 C6 C7 107.4(6) . . ?
C10 C6 C11 126.8(8) . . ?
C10 C6 Ru2 71.4(5) . 1_655 ?
C11 C6 Ru1 120.0(6) . . ?
C11 C6 Ru2 125.9(6) . 1_655 ?
Ru1 C8 Ru2 112.4(3) . 1_655 ?
C13 C8 Ru1 124.3(7) . . ?
C13 C8 Ru2 123.3(7) . 1_655 ?
C9 C8 Ru1 70.8(5) . . ?
C9 C8 C13 125.9(7) . . ?
C9 C8 Ru2 70.5(5) . 1_655 ?
C7 C8 Ru1 72.2(6) . . ?
C7 C8 C13 126.2(7) . . ?
C7 C8 C9 107.9(7) . . ?
C7 C8 Ru2 70.0(6) . 1_655 ?
F7 C13 C8 115.0(8) . . ?
F7 C13 F8 109.3(7) . . ?
F7 C13 F9 104.1(9) . . ?
F8 C13 C8 111.3(8) . . ?
F8 C13 F9 106.9(9) . . ?
F9 C13 C8 109.8(7) . . ?
Ru1 C5 H5 123.2 . . ?
Ru1 C5 Ru2 110.5(4) . . ?
C4 C5 Ru1 71.3(6) . . ?
C4 C5 H5 126.6 . . ?
C4 C5 Ru2 68.1(6) . . ?
C1 C5 Ru1 70.5(6) . . ?
C1 C5 H5 126.6 . . ?
C1 C5 C4 106.7(8) . . ?
C1 C5 Ru2 70.5(6) . . ?
Ru2 C5 H5 126.3 . . ?
Ru1 C9 Ru2 113.4(3) . 1_655 ?
C8 C9 Ru1 70.8(5) . . ?
C8 C9 C14 125.4(7) . . ?
C8 C9 Ru2 72.4(5) . 1_655 ?
C10 C9 Ru1 71.1(5) . . ?
C10 C9 C8 108.8(6) . . ?
C10 C9 C14 124.8(7) . . ?
C10 C9 Ru2 71.1(5) . 1_655 ?
C14 C9 Ru1 132.9(6) . . ?
C14 C9 Ru2 113.7(6) . 1_655 ?
Ru1 C7 Ru2 113.2(3) . 1_655 ?
C6 C7 Ru1 70.0(5) . . ?
C6 C7 C12 125.0(7) . . ?
C6 C7 Ru2 71.0(5) . 1_655 ?
C8 C7 Ru1 70.4(6) . . ?
C8 C7 C6 108.3(7) . . ?
C8 C7 C12 126.7(8) . . ?
C8 C7 Ru2 73.4(6) . 1_655 ?
C12 C7 Ru1 125.7(7) . . ?
C12 C7 Ru2 121.0(7) . 1_655 ?
F4 C12 F6 103.7(8) . . ?
F4 C12 C7 113.2(8) . . ?
F5 C12 F4 107.5(6) . . ?
F5 C12 F6 108.4(8) . . ?
F5 C12 C7 111.6(8) . . ?
F6 C12 C7 112.1(6) . . ?
Ru1 C10 Ru2 113.9(3) . 1_655 ?
C6 C10 Ru1 70.9(5) . . ?
C6 C10 C15 124.6(8) . . ?
C6 C10 Ru2 70.8(5) . 1_655 ?
C9 C10 Ru1 71.1(5) . . ?
C9 C10 C6 107.6(6) . . ?
C9 C10 C15 127.8(8) . . ?
C9 C10 Ru2 72.1(5) . 1_655 ?
C15 C10 Ru1 124.0(5) . . ?
C15 C10 Ru2 122.0(5) . 1_655 ?
Ru1 C4 H4 124.9 . . ?
C5 C4 Ru1 71.0(6) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 Ru2 73.9(6) . . ?
C3 C4 Ru1 69.9(6) . . ?
C3 C4 C5 108.4(8) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 Ru2 70.2(6) . . ?
Ru2 C4 Ru1 113.3(4) . . ?
Ru2 C4 H4 121.7 . . ?
Ru1 C2 H2 123.3 . . ?
C1 C2 Ru1 71.2(6) . . ?
C1 C2 H2 127.1 . . ?
C1 C2 C3 105.8(9) . . ?
C1 C2 Ru2 72.8(6) . . ?
C3 C2 Ru1 70.1(6) . . ?
C3 C2 H2 127.1 . . ?
C3 C2 Ru2 69.2(7) . . ?
Ru2 C2 Ru1 113.9(4) . . ?
Ru2 C2 H2 122.7 . . ?
Ru1 C1 H1 123.1 . . ?
Ru1 C1 Ru2 112.5(4) . . ?
C5 C1 Ru1 72.4(6) . . ?
C5 C1 C2 110.7(9) . . ?
C5 C1 H1 124.6 . . ?
C5 C1 Ru2 72.8(6) . . ?
C2 C1 Ru1 71.4(6) . . ?
C2 C1 H1 124.6 . . ?
C2 C1 Ru2 69.8(7) . . ?
Ru2 C1 H1 124.3 . . ?
Ru1 C3 H3 121.7 . . ?
C4 C3 Ru1 73.0(6) . . ?
C4 C3 C2 108.3(8) . . ?
C4 C3 H3 125.8 . . ?
C4 C3 Ru2 71.8(6) . . ?
C2 C3 Ru1 71.1(6) . . ?
C2 C3 H3 125.8 . . ?
C2 C3 Ru2 71.5(7) . . ?
Ru2 C3 Ru1 115.8(4) . . ?
Ru2 C3 H3 122.5 . . ?
F14 C15 C10 112.3(7) . . ?
F13 C15 F14 106.0(9) . . ?
F13 C15 C10 111.0(8) . . ?
F15 C15 F14 106.1(10) . . ?
F15 C15 F13 107.4(10) . . ?
F15 C15 C10 113.6(8) . . ?
F3 C11 C6 102.5(7) . . ?
F1 C11 C6 116.9(7) . . ?
F1 C11 F3 106.7(7) . . ?
F1 C11 F2 113.3(9) . . ?
F2 C11 C6 112.3(7) . . ?
F2 C11 F3 103.4(8) . . ?
F12 C14 C9 111.8(8) . . ?
F12 C14 F10 110.0(8) . . ?
F11 C14 C9 115.5(8) . . ?
F11 C14 F12 102.0(8) . . ?
F11 C14 F10 107.6(8) . . ?
F10 C14 C9 109.6(7) . . ?
C6 Ru2 C8 61.9(3) 1_455 1_455 ?
C6 Ru2 C9 62.1(2) 1_455 1_455 ?
C6 Ru2 C7 37.8(3) 1_455 1_455 ?
C6 Ru2 C10 37.7(3) 1_455 1_455 ?
C5 Ru2 C6 121.2(4) . 1_455 ?
C5 Ru2 C8 168.1(3) . 1_455 ?
C5 Ru2 C9 132.2(3) . 1_455 ?
C5 Ru2 C7 152.8(3) . 1_455 ?
C5 Ru2 C10 112.6(3) . 1_455 ?
C9 Ru2 C8 37.1(3) 1_455 1_455 ?
C7 Ru2 C8 36.5(2) 1_455 1_455 ?
C7 Ru2 C9 61.9(3) 1_455 1_455 ?
C7 Ru2 C10 62.8(3) 1_455 1_455 ?
C10 Ru2 C8 61.9(3) 1_455 1_455 ?
C10 Ru2 C9 36.9(3) 1_455 1_455 ?
C4 Ru2 C6 151.4(4) . 1_455 ?
C4 Ru2 C8 133.8(4) . 1_455 ?
C4 Ru2 C5 38.0(4) . . ?
C4 Ru2 C9 113.9(3) . 1_455 ?
C4 Ru2 C7 168.8(4) . 1_455 ?
C4 Ru2 C10 120.9(3) . 1_455 ?
C4 Ru2 C2 64.5(4) . . ?
C4 Ru2 C1 62.7(3) . . ?
C2 Ru2 C6 131.8(4) . 1_455 ?
C2 Ru2 C8 124.7(4) . 1_455 ?
C2 Ru2 C5 63.1(4) . . ?
C2 Ru2 C9 155.4(4) . 1_455 ?
C2 Ru2 C7 114.5(3) . 1_455 ?
C2 Ru2 C10 166.6(4) . 1_455 ?
C2 Ru2 C1 37.4(4) . . ?
C1 Ru2 C6 113.8(3) . 1_455 ?
C1 Ru2 C8 154.9(3) . 1_455 ?
C1 Ru2 C5 36.7(3) . . ?
C1 Ru2 C9 166.2(4) . 1_455 ?
C1 Ru2 C7 124.0(4) . 1_455 ?
C1 Ru2 C10 131.6(3) . 1_455 ?
C3 Ru2 C6 169.3(4) . 1_455 ?
C3 Ru2 C8 115.9(3) . 1_455 ?
C3 Ru2 C5 63.3(4) . . ?
C3 Ru2 C9 123.4(3) . 1_455 ?
C3 Ru2 C7 134.0(4) . 1_455 ?
C3 Ru2 C10 152.2(4) . 1_455 ?
C3 Ru2 C4 38.0(4) . . ?
C3 Ru2 C2 39.4(4) . . ?
C3 Ru2 C1 63.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 C6 C7 C8 -60.2(8) . . . . ?
Ru1 C6 C7 C12 120.2(10) . . . . ?
Ru1 C6 C7 Ru2 -124.6(3) . . . 1_655 ?
Ru1 C6 C10 C9 62.0(6) . . . . ?
Ru1 C6 C10 C15 -118.7(8) . . . . ?
Ru1 C6 C10 Ru2 125.1(3) . . . 1_655 ?
Ru1 C6 C11 F3 153.2(6) . . . . ?
Ru1 C6 C11 F1 37.0(11) . . . . ?
Ru1 C6 C11 F2 -96.5(9) . . . . ?
Ru1 C8 C13 F7 34.0(10) . . . . ?
Ru1 C8 C13 F8 158.9(6) . . . . ?
Ru1 C8 C13 F9 -83.0(10) . . . . ?
Ru1 C8 C9 C10 -61.3(7) . . . . ?
Ru1 C8 C9 C14 129.6(9) . . . . ?
Ru1 C8 C9 Ru2 -123.4(3) . . . 1_655 ?
Ru1 C8 C7 C6 60.0(8) . . . . ?
Ru1 C8 C7 C12 -120.5(11) . . . . ?
Ru1 C8 C7 Ru2 122.8(2) . . . 1_655 ?
Ru1 C5 C4 C3 -60.2(7) . . . . ?
Ru1 C5 C4 Ru2 -122.3(3) . . . . ?
Ru1 C5 C1 C2 61.5(8) . . . . ?
Ru1 C5 C1 Ru2 121.2(3) . . . . ?
Ru1 C9 C10 C6 -61.8(5) . . . . ?
Ru1 C9 C10 C15 118.9(8) . . . . ?
Ru1 C9 C10 Ru2 -124.2(3) . . . 1_655 ?
Ru1 C9 C14 F12 -105.4(9) . . . . ?
Ru1 C9 C14 F11 138.6(7) . . . . ?
Ru1 C9 C14 F10 16.9(12) . . . . ?
Ru1 C7 C12 F4 28.0(10) . . . . ?
Ru1 C7 C12 F5 149.4(7) . . . . ?
Ru1 C7 C12 F6 -88.8(10) . . . . ?
Ru1 C10 C15 F14 158.4(8) . . . . ?
Ru1 C10 C15 F13 39.9(11) . . . . ?
Ru1 C10 C15 F15 -81.2(12) . . . . ?
Ru1 C4 C3 C2 -62.8(8) . . . . ?
Ru1 C4 C3 Ru2 -125.4(4) . . . . ?
Ru1 C2 C1 C5 -62.1(8) . . . . ?
Ru1 C2 C1 Ru2 -123.6(3) . . . . ?
Ru1 C2 C3 C4 64.0(7) . . . . ?
Ru1 C2 C3 Ru2 126.8(4) . . . . ?
C6 C7 C12 F4 -61.4(13) . . . . ?
C6 C7 C12 F5 60.0(13) . . . . ?
C6 C7 C12 F6 -178.2(9) . . . . ?
C6 C10 C15 F14 -112.4(11) . . . . ?
C6 C10 C15 F13 129.0(10) . . . . ?
C6 C10 C15 F15 7.9(14) . . . . ?
C8 C9 C10 Ru1 61.1(7) . . . . ?
C8 C9 C10 C6 -0.7(9) . . . . ?
C8 C9 C10 C15 180.0(8) . . . . ?
C8 C9 C10 Ru2 -63.0(7) . . . 1_655 ?
C8 C9 C14 F12 158.2(10) . . . . ?
C8 C9 C14 F11 42.2(13) . . . . ?
C8 C9 C14 F10 -79.5(12) . . . . ?
C8 C7 C12 F4 119.2(12) . . . . ?
C8 C7 C12 F5 -119.4(12) . . . . ?
C8 C7 C12 F6 2.4(17) . . . . ?
C13 C8 C9 Ru1 -119.0(10) . . . . ?
C13 C8 C9 C10 179.7(9) . . . . ?
C13 C8 C9 C14 10.6(16) . . . . ?
C13 C8 C9 Ru2 117.6(10) . . . 1_655 ?
C13 C8 C7 Ru1 119.9(11) . . . . ?
C13 C8 C7 C6 179.9(9) . . . . ?
C13 C8 C7 C12 -1(2) . . . . ?
C13 C8 C7 Ru2 -117.2(11) . . . 1_655 ?
C5 C4 C3 Ru1 60.8(7) . . . . ?
C5 C4 C3 C2 -2.0(12) . . . . ?
C5 C4 C3 Ru2 -64.5(7) . . . . ?
C9 C8 C13 F7 124.1(11) . . . . ?
C9 C8 C13 F8 -111.0(11) . . . . ?
C9 C8 C13 F9 7.2(15) . . . . ?
C9 C8 C7 Ru1 -62.2(8) . . . . ?
C9 C8 C7 C6 -2.2(14) . . . . ?
C9 C8 C7 C12 177.3(9) . . . . ?
C9 C8 C7 Ru2 60.7(8) . . . 1_655 ?
C9 C10 C15 F14 66.8(13) . . . . ?
C9 C10 C15 F13 -51.8(12) . . . . ?
C9 C10 C15 F15 -172.9(11) . . . . ?
C7 C6 C10 Ru1 -62.6(7) . . . . ?
C7 C6 C10 C9 -0.6(9) . . . . ?
C7 C6 C10 C15 178.7(8) . . . . ?
C7 C6 C10 Ru2 62.5(7) . . . 1_655 ?
C7 C6 C11 F3 -118.8(11) . . . . ?
C7 C6 C11 F1 125.0(11) . . . . ?
C7 C6 C11 F2 -8.4(14) . . . . ?
C7 C8 C13 F7 -58.4(15) . . . . ?
C7 C8 C13 F8 66.5(14) . . . . ?
C7 C8 C13 F9 -175.3(12) . . . . ?
C7 C8 C9 Ru1 63.1(8) . . . . ?
C7 C8 C9 C10 1.8(13) . . . . ?
C7 C8 C9 C14 -167.3(9) . . . . ?
C7 C8 C9 Ru2 -60.3(8) . . . 1_655 ?
C10 C6 C7 Ru1 62.0(6) . . . . ?
C10 C6 C7 C8 1.8(12) . . . . ?
C10 C6 C7 C12 -177.8(9) . . . . ?
C10 C6 C7 Ru2 -62.7(6) . . . 1_655 ?
C10 C6 C11 F3 65.8(11) . . . . ?
C10 C6 C11 F1 -50.4(14) . . . . ?
C10 C6 C11 F2 176.2(10) . . . . ?
C10 C9 C14 F12 -9.2(13) . . . . ?
C10 C9 C14 F11 -125.2(11) . . . . ?
C10 C9 C14 F10 113.1(10) . . . . ?
C4 C5 C1 Ru1 -62.6(7) . . . . ?
C4 C5 C1 C2 -1.1(12) . . . . ?
C4 C5 C1 Ru2 58.7(7) . . . . ?
C1 C5 C4 Ru1 62.1(7) . . . . ?
C1 C5 C4 C3 1.9(11) . . . . ?
C1 C5 C4 Ru2 -60.2(7) . . . . ?
C1 C2 C3 Ru1 -62.7(8) . . . . ?
C1 C2 C3 C4 1.3(14) . . . . ?
C1 C2 C3 Ru2 64.1(8) . . . . ?
C3 C2 C1 Ru1 61.9(8) . . . . ?
C3 C2 C1 C5 -0.1(14) . . . . ?
C3 C2 C1 Ru2 -61.6(8) . . . . ?
C11 C6 C7 Ru1 -114.2(9) . . . . ?
C11 C6 C7 C8 -174.4(10) . . . . ?
C11 C6 C7 C12 6.1(16) . . . . ?
C11 C6 C7 Ru2 121.2(10) . . . 1_655 ?
C11 C6 C10 Ru1 113.5(10) . . . . ?
C11 C6 C10 C9 175.4(11) . . . . ?
C11 C6 C10 C15 -5.2(15) . . . . ?
C11 C6 C10 Ru2 -121.4(10) . . . 1_655 ?
C14 C9 C10 Ru1 -129.6(9) . . . . ?
C14 C9 C10 C6 168.5(10) . . . . ?
C14 C9 C10 C15 -10.8(15) . . . . ?
C14 C9 C10 Ru2 106.2(9) . . . 1_655 ?
Ru2 C6 C7 Ru1 124.6(3) 1_655 . . . ?
Ru2 C6 C7 C8 64.4(8) 1_655 . . . ?
Ru2 C6 C7 C12 -115.1(10) 1_655 . . . ?
Ru2 C6 C10 Ru1 -125.1(3) 1_655 . . . ?
Ru2 C6 C10 C9 -63.1(6) 1_655 . . . ?
Ru2 C6 C10 C15 116.2(8) 1_655 . . . ?
Ru2 C6 C11 F3 -27.1(10) 1_655 . . . ?
Ru2 C6 C11 F1 -143.3(7) 1_655 . . . ?
Ru2 C6 C11 F2 83.2(10) 1_655 . . . ?
Ru2 C8 C13 F7 -146.9(7) 1_655 . . . ?
Ru2 C8 C13 F8 -22.0(9) 1_655 . . . ?
Ru2 C8 C13 F9 96.2(10) 1_655 . . . ?
Ru2 C8 C9 Ru1 123.4(3) 1_655 . . . ?
Ru2 C8 C9 C10 62.2(7) 1_655 . . . ?
Ru2 C8 C9 C14 -107.0(9) 1_655 . . . ?
Ru2 C8 C7 Ru1 -122.8(2) 1_655 . . . ?
Ru2 C8 C7 C6 -62.8(8) 1_655 . . . ?
Ru2 C8 C7 C12 116.7(11) 1_655 . . . ?
Ru2 C5 C4 Ru1 122.3(3) . . . . ?
Ru2 C5 C4 C3 62.1(7) . . . . ?
Ru2 C5 C1 Ru1 -121.2(3) . . . . ?
Ru2 C5 C1 C2 -59.8(8) . . . . ?
Ru2 C9 C10 Ru1 124.2(3) 1_655 . . . ?
Ru2 C9 C10 C6 62.3(6) 1_655 . . . ?
Ru2 C9 C10 C15 -117.0(8) 1_655 . . . ?
Ru2 C9 C14 F12 73.5(8) 1_655 . . . ?
Ru2 C9 C14 F11 -42.5(10) 1_655 . . . ?
Ru2 C9 C14 F10 -164.2(6) 1_655 . . . ?
Ru2 C7 C12 F4 -148.9(6) 1_655 . . . ?
Ru2 C7 C12 F5 -27.5(10) 1_655 . . . ?
Ru2 C7 C12 F6 94.3(9) 1_655 . . . ?
Ru2 C10 C15 F14 -24.7(12) 1_655 . . . ?
Ru2 C10 C15 F13 -143.2(8) 1_655 . . . ?
Ru2 C10 C15 F15 95.7(10) 1_655 . . . ?
Ru2 C4 C3 Ru1 125.4(4) . . . . ?
Ru2 C4 C3 C2 62.5(8) . . . . ?
Ru2 C2 C1 Ru1 123.6(4) . . . . ?
Ru2 C2 C1 C5 61.5(8) . . . . ?
Ru2 C2 C3 Ru1 -126.8(4) . . . . ?
Ru2 C2 C3 C4 -62.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 2.02658
2 0.34732
3 -1.52123
4 0.14733

####################################################################### 
# 
# 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_sad_a
_database_code_depnum_ccdc_archive 'CCDC 2440858'
loop_
_audit_author_name
_audit_author_address
'Robin Sievers'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2025-04-03 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2025-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6437(10)
_cell_length_b                   11.1515(9)
_cell_length_c                   12.2040(11)
_cell_angle_alpha                90
_cell_angle_beta                 116.484(3)
_cell_angle_gamma                90
_cell_volume                     1418.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.029
_cell_measurement_theta_min      2.610
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.919
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_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_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_computing_structure_solution    ?
_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_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.088
_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
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.07875(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


_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 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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(6)
2 0.47(6)

