# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_Ru2356F4_TCNQF2_Bifc
_database_code_depnum_ccdc_archive 'CCDC 2371166'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;
_audit_creation_date             2023-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H10 F34 N4 O16 Ru4, 2(C10 H9 Fe)'
_chemical_formula_sum            'C88 H28 F34 Fe2 N4 O16 Ru4'
_chemical_formula_weight         2559.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N F Ru Fe'
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'
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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.6986(3)
_cell_length_b                   17.2101(3)
_cell_length_c                   17.6280(3)
_cell_angle_alpha                76.436(2)
_cell_angle_beta                 71.465(2)
_cell_angle_gamma                89.910(2)
_cell_volume                     4375.87(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22074
_cell_measurement_temperature    102.1
_cell_measurement_theta_max      29.6850
_cell_measurement_theta_min      1.5110
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54325
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.722
_diffrn_reflns_theta_min         1.521
_diffrn_ambient_temperature      102.1
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  53.00   0.50   20.00    --   15.95 -39.00  53.00  238
  2  ω    -22.00  90.00   0.50   20.00    --   15.95  39.00-152.00  224
  3  ω    -94.00 -44.00   0.50   20.00    --  -15.48 -77.00-120.00  100
  4  ω   -104.00 -51.00   0.50   20.00    --  -15.48-179.00 -60.00  106
  5  ω    -73.00 -48.00   0.50   20.00    --  -15.48 179.00  30.00   50
  6  ω    -21.00  18.00   0.50   20.00    --  -15.48 -77.00-120.00   78
  7  ω     58.00  84.00   0.50   20.00    --   15.95 179.00  30.00   52
  8  ω    -11.00  40.00   0.50   20.00    --   15.95 -99.00 -30.00  102
  9  ω    -18.00  82.00   0.50   20.00    --   15.95  77.00-120.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0461263000
_diffrn_orient_matrix_UB_12      0.0133998000
_diffrn_orient_matrix_UB_13      -0.0204858000
_diffrn_orient_matrix_UB_21      -0.0003991000
_diffrn_orient_matrix_UB_22      -0.0163159000
_diffrn_orient_matrix_UB_23      -0.0332987000
_diffrn_orient_matrix_UB_31      -0.0125533000
_diffrn_orient_matrix_UB_32      0.0369195000
_diffrn_orient_matrix_UB_33      -0.0197341000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15955
_reflns_number_total             20837
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.566
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         20837
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+2.8914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C63 \\sim F34: within 2A with sigma of 0.01 and sigma for terminal atoms of 3.8
within 2A
Uanis(F34) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C19(H19), C26(H26), C33(H33), C40(H40), C47(H47), C54(H54),
 C62(H62), C64(H64), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75),
  C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82),
 C83(H83), C84(H84), C85(H85), C86(H86), C88(H88)
;
_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 0.06975(2) 0.03399(2) 0.96897(2) 0.01156(6) Uani 1 1 d . . . . .
Ru2 Ru 0.46486(2) 0.01444(2) 0.56192(2) 0.01211(6) Uani 1 1 d . . . . .
Ru3 Ru 0.93075(2) 0.46507(2) 0.52409(2) 0.00986(5) Uani 1 1 d . . . . .
Ru4 Ru 0.54852(2) 0.48760(2) 0.94089(2) 0.01159(6) Uani 1 1 d . . . . .
F1 F 0.01101(12) -0.10964(10) 1.27855(11) 0.0267(4) Uani 1 1 d . . . . .
F2 F 0.03824(13) -0.08387(11) 1.41457(11) 0.0318(4) Uani 1 1 d . . . . .
F3 F 0.02490(14) 0.19357(10) 1.31708(12) 0.0337(5) Uani 1 1 d . . . . .
F4 F -0.00089(13) 0.16900(10) 1.17998(11) 0.0300(4) Uani 1 1 d . . . . .
F5 F 0.09557(13) -0.21300(11) 1.17641(11) 0.0329(5) Uani 1 1 d . . . . .
F6 F 0.18190(14) -0.34701(12) 1.20134(13) 0.0465(6) Uani 1 1 d . . . . .
F7 F 0.22798(14) -0.36053(12) 0.92649(14) 0.0468(6) Uani 1 1 d . . . . .
F8 F 0.14637(14) -0.22275(12) 0.90070(12) 0.0376(5) Uani 1 1 d . . . . .
F9 F 0.31323(13) 0.08325(11) 0.33300(11) 0.0317(4) Uani 1 1 d . . . . .
F10 F 0.22566(14) 0.19293(14) 0.26006(13) 0.0459(6) Uani 1 1 d . . . . .
F11 F 0.33205(15) 0.38877(11) 0.36368(16) 0.0495(6) Uani 1 1 d . . . . .
F12 F 0.41515(13) 0.27777(10) 0.44204(12) 0.0309(4) Uani 1 1 d . . . . .
F13 F 0.70016(12) 0.11081(10) 0.61103(10) 0.0257(4) Uani 1 1 d . . . . .
F14 F 0.83429(12) 0.21270(11) 0.59718(11) 0.0300(4) Uani 1 1 d . . . . .
F15 F 0.88837(12) 0.30047(10) 0.31016(11) 0.0296(4) Uani 1 1 d . . . . .
F16 F 0.75933(12) 0.19530(10) 0.32092(10) 0.0269(4) Uani 1 1 d . . . . .
F17 F 1.08459(13) 0.34901(10) 0.30354(12) 0.0328(5) Uani 1 1 d . . . . .
F18 F 1.10391(16) 0.32033(13) 0.15511(14) 0.0536(7) Uani 1 1 d . . . . .
F19 F 0.99553(17) 0.57130(15) 0.07169(13) 0.0546(6) Uani 1 1 d . . . . .
F20 F 0.97532(13) 0.59883(11) 0.22169(12) 0.0334(5) Uani 1 1 d . . . . .
F21 F 0.82968(15) 0.66313(11) 0.35374(13) 0.0384(5) Uani 1 1 d . . . . .
F22 F 0.74923(16) 0.79695(12) 0.31645(15) 0.0508(6) Uani 1 1 d . . . . .
F23 F 0.84618(13) 0.90443(10) 0.50087(11) 0.0306(5) Uani 1 1 d . . . . .
F24 F 0.92784(12) 0.77019(10) 0.53823(11) 0.0255(4) Uani 1 1 d . . . . .
F25 F 0.26704(18) 0.44084(13) 0.87420(16) 0.0578(7) Uani 1 1 d . . . . .
F26 F 0.14352(19) 0.32904(14) 0.87861(19) 0.0717(8) Uani 1 1 d . . . . .
F27 F 0.20011(16) 0.15741(12) 1.10587(14) 0.0505(6) Uani 1 1 d . . . . .
F28 F 0.32559(15) 0.26788(11) 1.09746(13) 0.0425(5) Uani 1 1 d . . . . .
F29 F 0.59721(13) 0.22403(10) 1.03178(10) 0.0277(4) Uani 1 1 d . . . . .
F30 F 0.65629(13) 0.10155(10) 1.12036(11) 0.0279(4) Uani 1 1 d . . . . .
F31 F 0.58531(12) 0.22590(10) 1.34283(10) 0.0238(4) Uani 1 1 d . . . . .
F32 F 0.53692(12) 0.35234(9) 1.25351(10) 0.0222(4) Uani 1 1 d . . . . .
F33 F 0.37122(10) 0.21831(9) 0.90049(9) 0.0179(4) Uani 1 1 d . . . . .
F34 F 0.64134(11) 0.27717(10) 0.60762(10) 0.0230(4) Uani 1 1 d . U . . .
O1 O 0.06684(12) 0.04761(11) 1.08294(11) 0.0152(4) Uani 1 1 d . . . . .
O2 O -0.06923(13) -0.02066(11) 1.14504(12) 0.0176(4) Uani 1 1 d . . . . .
O3 O 0.12745(13) -0.07413(11) 0.98802(12) 0.0170(4) Uani 1 1 d . . . . .
O4 O -0.00960(13) -0.14129(11) 1.04921(12) 0.0164(4) Uani 1 1 d . . . . .
O5 O 0.40330(13) 0.10554(11) 0.50483(12) 0.0175(4) Uani 1 1 d . . . . .
O6 O 0.46951(13) 0.07493(11) 0.38325(12) 0.0173(4) Uani 1 1 d . . . . .
O7 O 0.57387(13) 0.09327(11) 0.54118(12) 0.0161(4) Uani 1 1 d . . . . .
O8 O 0.64543(13) 0.06235(11) 0.42070(11) 0.0150(4) Uani 1 1 d . . . . .
O9 O 0.94572(12) 0.45325(11) 0.40669(11) 0.0137(4) Uani 1 1 d . . . . .
O10 O 1.08136(13) 0.52276(11) 0.35879(11) 0.0159(4) Uani 1 1 d . . . . .
O11 O 0.87306(12) 0.57236(11) 0.49865(12) 0.0150(4) Uani 1 1 d . . . . .
O12 O 1.00853(12) 0.64132(10) 0.45419(12) 0.0147(4) Uani 1 1 d . . . . .
O13 O 0.44199(13) 0.42479(11) 0.92989(12) 0.0164(4) Uani 1 1 d . . . . .
O14 O 0.34719(13) 0.44977(11) 1.04641(12) 0.0166(4) Uani 1 1 d . . . . .
O15 O 0.57738(13) 0.38283(11) 1.01050(11) 0.0164(4) Uani 1 1 d . . . . .
O16 O 0.48021(13) 0.40668(11) 1.12639(11) 0.0159(4) Uani 1 1 d . . . . .
N1 N 0.21275(16) 0.09443(14) 0.90541(15) 0.0171(5) Uani 1 1 d . . . . .
N2 N 0.39124(16) 0.04330(13) 0.68308(14) 0.0164(5) Uani 1 1 d . . . . .
N3 N 0.78977(16) 0.40492(14) 0.59026(14) 0.0161(5) Uani 1 1 d . . . . .
N4 N 0.63308(15) 0.45228(14) 0.82486(14) 0.0164(5) Uani 1 1 d . . . . .
C1 C -0.00118(19) 0.01726(16) 1.14529(17) 0.0154(6) Uani 1 1 d . . . . .
C2 C 0.00377(18) 0.02915(17) 1.22596(17) 0.0165(6) Uani 1 1 d . . . . .
C3 C 0.0077(2) 0.10578(17) 1.23830(19) 0.0217(7) Uani 1 1 d . . . . .
C4 C 0.0203(2) 0.11807(18) 1.30867(19) 0.0232(7) Uani 1 1 d . . . . .
C5 C 0.0306(2) 0.05538(19) 1.36910(19) 0.0243(7) Uani 1 1 d . . . . .
H5 H 0.040111 0.064243 1.417091 0.029 Uiso 1 1 calc R U . . .
C6 C 0.0265(2) -0.02082(19) 1.35734(18) 0.0230(7) Uani 1 1 d . . . . .
C7 C 0.01288(19) -0.03453(17) 1.28788(18) 0.0194(6) Uani 1 1 d . . . . .
C8 C 0.07555(19) -0.13723(16) 1.02357(17) 0.0165(6) Uani 1 1 d . . . . .
C9 C 0.12021(19) -0.21480(17) 1.03789(19) 0.0194(6) Uani 1 1 d . . . . .
C10 C 0.1291(2) -0.24854(18) 1.1138(2) 0.0234(7) Uani 1 1 d . . . . .
C11 C 0.1734(2) -0.3173(2) 1.1264(2) 0.0303(8) Uani 1 1 d . . . . .
C12 C 0.2074(2) -0.35630(19) 1.0640(2) 0.0330(9) Uani 1 1 d . . . . .
H12 H 0.237030 -0.404096 1.072867 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1967(2) -0.3234(2) 0.9887(2) 0.0319(8) Uani 1 1 d . . . . .
C14 C 0.1547(2) -0.25336(19) 0.9748(2) 0.0262(7) Uani 1 1 d . . . . .
C15 C 0.41780(18) 0.11459(17) 0.42861(18) 0.0168(6) Uani 1 1 d . . . . .
C16 C 0.36905(19) 0.17742(18) 0.38794(18) 0.0198(6) Uani 1 1 d . . . . .
C17 C 0.3205(2) 0.15891(19) 0.34019(19) 0.0237(7) Uani 1 1 d . . . . .
C18 C 0.2749(2) 0.2160(2) 0.3021(2) 0.0324(8) Uani 1 1 d . . . . .
C19 C 0.2795(2) 0.2939(2) 0.3082(2) 0.0375(9) Uani 1 1 d . . . . .
H19 H 0.250588 0.333768 0.280182 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3267(2) 0.3129(2) 0.3559(2) 0.0340(8) Uani 1 1 d . . . . .
C21 C 0.3697(2) 0.25554(19) 0.3964(2) 0.0251(7) Uani 1 1 d . . . . .
C22 C 0.64142(19) 0.09790(16) 0.47701(17) 0.0145(6) Uani 1 1 d . . . . .
C23 C 0.72222(18) 0.15053(16) 0.46706(17) 0.0145(6) Uani 1 1 d . . . . .
C24 C 0.74566(19) 0.15711(16) 0.53527(18) 0.0174(6) Uani 1 1 d . . . . .
C25 C 0.8160(2) 0.20966(17) 0.52831(19) 0.0197(6) Uani 1 1 d . . . . .
C26 C 0.86522(19) 0.25905(17) 0.4534(2) 0.0214(7) Uani 1 1 d . . . . .
H26 H 0.912388 0.296201 0.448752 0.026 Uiso 1 1 calc R U . . .
C27 C 0.84335(19) 0.25248(17) 0.38529(18) 0.0200(6) Uani 1 1 d . . . . .
C28 C 0.77533(19) 0.19839(17) 0.39094(18) 0.0174(6) Uani 1 1 d . . . . .
C29 C 1.01781(18) 0.48494(15) 0.35032(16) 0.0131(6) Uani 1 1 d . . . . .
C30 C 1.02943(18) 0.47373(17) 0.26516(17) 0.0153(6) Uani 1 1 d . . . . .
C31 C 1.0626(2) 0.40415(18) 0.24628(19) 0.0218(7) Uani 1 1 d . . . . .
C32 C 1.0720(2) 0.3897(2) 0.1696(2) 0.0322(8) Uani 1 1 d . . . . .
C33 C 1.0497(2) 0.4448(2) 0.1110(2) 0.0379(9) Uani 1 1 d . . . . .
H33 H 1.056761 0.435063 0.058603 0.045 Uiso 1 1 calc R U . . .
C34 C 1.0169(2) 0.5150(2) 0.1293(2) 0.0340(8) Uani 1 1 d . . . . .
C35 C 1.0067(2) 0.52920(19) 0.20559(19) 0.0244(7) Uani 1 1 d . . . . .
C36 C 0.92506(19) 0.63632(16) 0.46856(16) 0.0136(6) Uani 1 1 d . . . . .
C37 C 0.88093(19) 0.71275(17) 0.44732(18) 0.0172(6) Uani 1 1 d . . . . .
C38 C 0.8345(2) 0.72221(18) 0.3914(2) 0.0248(7) Uani 1 1 d . . . . .
C39 C 0.7933(2) 0.7916(2) 0.3717(2) 0.0287(8) Uani 1 1 d . . . . .
C40 C 0.7967(2) 0.85385(18) 0.4075(2) 0.0251(7) Uani 1 1 d . . . . .
H40 H 0.768359 0.901522 0.394073 0.030 Uiso 1 1 calc R U . . .
C41 C 0.8423(2) 0.84502(17) 0.46313(19) 0.0207(7) Uani 1 1 d . . . . .
C42 C 0.88486(19) 0.77638(17) 0.48247(18) 0.0179(6) Uani 1 1 d . . . . .
C43 C 0.36681(19) 0.41624(16) 0.98687(17) 0.0147(6) Uani 1 1 d . . . . .
C44 C 0.29619(19) 0.35772(17) 0.98723(18) 0.0185(6) Uani 1 1 d . . . . .
C45 C 0.2773(2) 0.28432(18) 1.04537(19) 0.0243(7) Uani 1 1 d . . . . .
C46 C 0.2135(2) 0.22788(19) 1.0484(2) 0.0299(8) Uani 1 1 d . . . . .
C47 C 0.1660(2) 0.2421(2) 0.9948(2) 0.0331(9) Uani 1 1 d . . . . .
H47 H 0.120686 0.203656 0.998223 0.040 Uiso 1 1 calc R U . . .
C48 C 0.1851(2) 0.3130(2) 0.9359(3) 0.0381(9) Uani 1 1 d . . . . .
C49 C 0.2500(2) 0.37086(19) 0.9319(2) 0.0311(8) Uani 1 1 d . . . . .
C50 C 0.53837(18) 0.36607(16) 1.08790(17) 0.0143(6) Uani 1 1 d . . . . .
C51 C 0.56489(19) 0.29405(16) 1.13857(17) 0.0161(6) Uani 1 1 d . . . . .
C52 C 0.56351(19) 0.29054(16) 1.21874(17) 0.0165(6) Uani 1 1 d . . . . .
C53 C 0.5915(2) 0.22575(17) 1.26446(18) 0.0177(6) Uani 1 1 d . . . . .
C54 C 0.6245(2) 0.16159(17) 1.23288(18) 0.0196(6) Uani 1 1 d . . . . .
H54 H 0.645697 0.117892 1.264195 0.024 Uiso 1 1 calc R U . . .
C55 C 0.6255(2) 0.16342(16) 1.15386(18) 0.0192(6) Uani 1 1 d . . . . .
C56 C 0.5961(2) 0.22746(17) 1.10768(17) 0.0194(6) Uani 1 1 d . . . . .
C57 C 0.28168(18) 0.11238(15) 0.85477(17) 0.0125(6) Uani 1 1 d . . . . .
C58 C 0.37503(17) 0.08031(15) 0.73155(16) 0.0116(5) Uani 1 1 d . . . . .
C59 C 0.36365(18) 0.12905(15) 0.78773(16) 0.0120(5) Uani 1 1 d . . . . .
C60 C 0.43398(18) 0.18938(15) 0.77071(16) 0.0119(5) Uani 1 1 d . . . . .
C61 C 0.43821(18) 0.23483(15) 0.82660(16) 0.0118(5) Uani 1 1 d . . . . .
C62 C 0.50723(18) 0.20571(16) 0.69564(16) 0.0142(6) Uani 1 1 d . . . . .
H62 H 0.509411 0.176872 0.655330 0.017 Uiso 1 1 calc R U . . .
C63 C 0.57396(18) 0.26224(16) 0.68134(16) 0.0147(6) Uani 1 1 d . U . . .
C64 C 0.50541(18) 0.29190(15) 0.81220(16) 0.0130(6) Uani 1 1 d . . . . .
H64 H 0.503562 0.320441 0.852677 0.016 Uiso 1 1 calc R U . . .
C65 C 0.57808(17) 0.30862(15) 0.73673(16) 0.0117(5) Uani 1 1 d . . . . .
C66 C 0.64846(18) 0.36894(16) 0.71900(17) 0.0135(6) Uani 1 1 d . . . . .
C67 C 0.72560(18) 0.38720(16) 0.64688(17) 0.0136(6) Uani 1 1 d . . . . .
C68 C 0.64307(17) 0.41630(15) 0.77619(17) 0.0126(6) Uani 1 1 d . . . . .
Fe1 Fe 0.63815(3) 0.03298(3) 0.87228(3) 0.02666(11) Uani 1 1 d . . . . .
C69 C 0.5766(2) -0.0754(2) 0.9489(2) 0.0317(8) Uani 1 1 d . . . . .
H69 H 0.597997 -0.108721 0.988993 0.038 Uiso 1 1 calc R U . . .
C70 C 0.5989(3) -0.0782(2) 0.8648(2) 0.0378(9) Uani 1 1 d . . . . .
H70 H 0.637747 -0.113721 0.839107 0.045 Uiso 1 1 calc R U . . .
C71 C 0.5530(2) -0.0187(2) 0.8262(2) 0.0330(8) Uani 1 1 d . . . . .
H71 H 0.555091 -0.007623 0.770188 0.040 Uiso 1 1 calc R U . . .
C72 C 0.5037(2) 0.02133(19) 0.8859(2) 0.0261(7) Uani 1 1 d . . . . .
H72 H 0.467853 0.064740 0.876319 0.031 Uiso 1 1 calc R U . . .
C73 C 0.5164(2) -0.01403(19) 0.9627(2) 0.0253(7) Uani 1 1 d . . . . .
C74 C 0.7702(2) 0.0452(2) 0.8683(3) 0.0525(12) Uani 1 1 d . . . . .
H74 H 0.803036 0.002467 0.886578 0.063 Uiso 1 1 calc R U . . .
C75 C 0.7634(2) 0.0734(2) 0.7863(2) 0.0423(10) Uani 1 1 d . . . . .
H75 H 0.791041 0.052278 0.739935 0.051 Uiso 1 1 calc R U . . .
C76 C 0.7087(2) 0.1369(2) 0.7885(2) 0.0388(9) Uani 1 1 d . . . . .
H76 H 0.693177 0.166816 0.742817 0.047 Uiso 1 1 calc R U . . .
C77 C 0.6803(3) 0.1502(2) 0.8664(2) 0.0421(9) Uani 1 1 d . . . . .
H77 H 0.642081 0.190041 0.883518 0.050 Uiso 1 1 calc R U . . .
C78 C 0.7175(2) 0.0952(2) 0.9153(2) 0.0402(9) Uani 1 1 d . . . . .
H78 H 0.709008 0.091495 0.971938 0.048 Uiso 1 1 calc R U . . .
Fe2 Fe 0.36567(3) 0.50724(3) 0.62613(3) 0.02381(11) Uani 1 1 d . . . . .
C79 C 0.2404(2) 0.5209(2) 0.6101(2) 0.0313(8) Uani 1 1 d . . . . .
H79 H 0.212254 0.487808 0.587277 0.038 Uiso 1 1 calc R U . . .
C80 C 0.2322(2) 0.5086(2) 0.6949(3) 0.0410(9) Uani 1 1 d . . . . .
H80 H 0.197400 0.465851 0.738737 0.049 Uiso 1 1 calc R U . . .
C81 C 0.2846(2) 0.5705(2) 0.7027(2) 0.0378(9) Uani 1 1 d . . . . .
H81 H 0.291376 0.577064 0.752567 0.045 Uiso 1 1 calc R U . . .
C82 C 0.3256(2) 0.6216(2) 0.6229(3) 0.0372(9) Uani 1 1 d . . . . .
H82 H 0.364992 0.668186 0.609640 0.045 Uiso 1 1 calc R U . . .
C83 C 0.2970(2) 0.59030(19) 0.5665(2) 0.0324(8) Uani 1 1 d . . . . .
H83 H 0.313727 0.612868 0.508736 0.039 Uiso 1 1 calc R U . . .
C84 C 0.4026(3) 0.3960(2) 0.6687(3) 0.0444(10) Uani 1 1 d . . . . .
H84 H 0.363929 0.352995 0.709029 0.053 Uiso 1 1 calc R U . . .
C85 C 0.4521(3) 0.4558(2) 0.6849(3) 0.0426(10) Uani 1 1 d . . . . .
H85 H 0.451987 0.459937 0.737723 0.051 Uiso 1 1 calc R U . . .
C86 C 0.5014(2) 0.5077(2) 0.6085(3) 0.0373(9) Uani 1 1 d . . . . .
H86 H 0.539790 0.553339 0.601227 0.045 Uiso 1 1 calc R U . . .
C87 C 0.4841(2) 0.4801(2) 0.5436(2) 0.0335(8) Uani 1 1 d . . . . .
C88 C 0.4206(2) 0.4114(2) 0.5824(3) 0.0388(9) Uani 1 1 d . . . . .
H88 H 0.394983 0.381414 0.555034 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ru1 2.2904(4) 2_557 ?
Ru1 O1 2.0629(19) . ?
Ru1 O2 2.0781(19) 2_557 ?
Ru1 O3 2.0714(19) . ?
Ru1 O4 2.0770(19) 2_557 ?
Ru1 N1 2.289(2) . ?
Ru2 Ru2 2.2817(4) 2_656 ?
Ru2 O5 2.069(2) . ?
Ru2 O6 2.072(2) 2_656 ?
Ru2 O7 2.0687(18) . ?
Ru2 O8 2.0780(18) 2_656 ?
Ru2 N2 2.252(2) . ?
Ru3 Ru3 2.2913(4) 2_766 ?
Ru3 O9 2.0657(18) . ?
Ru3 O10 2.0727(19) 2_766 ?
Ru3 O11 2.0724(18) . ?
Ru3 O12 2.0749(18) 2_766 ?
Ru3 N3 2.265(2) . ?
Ru4 Ru4 2.2897(4) 2_667 ?
Ru4 O13 2.0766(19) . ?
Ru4 O14 2.0603(19) 2_667 ?
Ru4 O15 2.0676(19) . ?
Ru4 O16 2.0606(19) 2_667 ?
Ru4 N4 2.274(2) . ?
F1 C7 1.342(3) . ?
F2 C6 1.354(3) . ?
F3 C4 1.347(3) . ?
F4 C3 1.350(3) . ?
F5 C10 1.347(3) . ?
F6 C11 1.349(4) . ?
F7 C13 1.355(4) . ?
F8 C14 1.337(4) . ?
F9 C17 1.346(3) . ?
F10 C18 1.345(4) . ?
F11 C20 1.350(4) . ?
F12 C21 1.347(4) . ?
F13 C24 1.351(3) . ?
F14 C25 1.345(3) . ?
F15 C27 1.353(3) . ?
F16 C28 1.348(3) . ?
F17 C31 1.345(4) . ?
F18 C32 1.342(4) . ?
F19 C34 1.355(4) . ?
F20 C35 1.352(4) . ?
F21 C38 1.352(3) . ?
F22 C39 1.350(4) . ?
F23 C41 1.355(3) . ?
F24 C42 1.343(3) . ?
F25 C49 1.345(4) . ?
F26 C48 1.345(4) . ?
F27 C46 1.353(4) . ?
F28 C45 1.348(4) . ?
F29 C56 1.348(3) . ?
F30 C55 1.352(3) . ?
F31 C53 1.354(3) . ?
F32 C52 1.350(3) . ?
F33 C61 1.356(3) . ?
F34 C63 1.358(3) . ?
O1 C1 1.268(3) . ?
O2 C1 1.254(3) . ?
O3 C8 1.263(3) . ?
O4 C8 1.264(3) . ?
O5 C15 1.260(3) . ?
O6 C15 1.267(3) . ?
O7 C22 1.267(3) . ?
O8 C22 1.268(3) . ?
O9 C29 1.264(3) . ?
O10 C29 1.258(3) . ?
O11 C36 1.270(3) . ?
O12 C36 1.252(3) . ?
O13 C43 1.265(3) . ?
O14 C43 1.268(3) . ?
O15 C50 1.267(3) . ?
O16 C50 1.268(3) . ?
N1 C57 1.149(3) . ?
N2 C58 1.148(3) . ?
N3 C67 1.150(3) . ?
N4 C68 1.143(3) . ?
C1 C2 1.509(4) . ?
C2 C3 1.391(4) . ?
C2 C7 1.397(4) . ?
C3 C4 1.379(4) . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(4) . ?
C6 C7 1.379(4) . ?
C8 C9 1.513(4) . ?
C9 C10 1.379(4) . ?
C9 C14 1.390(4) . ?
C10 C11 1.380(4) . ?
C11 C12 1.383(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(5) . ?
C13 C14 1.383(5) . ?
C15 C16 1.500(4) . ?
C16 C17 1.388(4) . ?
C16 C21 1.387(4) . ?
C17 C18 1.385(5) . ?
C18 C19 1.375(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(5) . ?
C20 C21 1.383(5) . ?
C22 C23 1.499(4) . ?
C23 C24 1.393(4) . ?
C23 C28 1.395(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.375(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(4) . ?
C27 C28 1.382(4) . ?
C29 C30 1.512(4) . ?
C30 C31 1.375(4) . ?
C30 C35 1.381(4) . ?
C31 C32 1.393(4) . ?
C32 C33 1.363(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(5) . ?
C34 C35 1.383(4) . ?
C36 C37 1.510(4) . ?
C37 C38 1.383(4) . ?
C37 C42 1.389(4) . ?
C38 C39 1.382(4) . ?
C39 C40 1.374(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.368(5) . ?
C41 C42 1.383(4) . ?
C43 C44 1.497(4) . ?
C44 C45 1.391(4) . ?
C44 C49 1.369(5) . ?
C45 C46 1.376(4) . ?
C46 C47 1.359(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.367(5) . ?
C48 C49 1.399(5) . ?
C50 C51 1.491(4) . ?
C51 C52 1.393(4) . ?
C51 C56 1.404(4) . ?
C52 C53 1.374(4) . ?
C53 C54 1.379(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(4) . ?
C55 C56 1.380(4) . ?
C57 C59 1.418(4) . ?
C58 C59 1.412(4) . ?
C59 C60 1.426(4) . ?
C60 C61 1.411(4) . ?
C60 C62 1.418(4) . ?
C61 C64 1.363(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.352(4) . ?
C63 C65 1.414(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.418(3) . ?
C65 C66 1.424(4) . ?
C66 C67 1.420(4) . ?
C66 C68 1.421(4) . ?
Fe1 C69 2.057(3) . ?
Fe1 C70 2.057(4) . ?
Fe1 C71 2.066(3) . ?
Fe1 C72 2.052(3) . ?
Fe1 C73 2.076(3) . ?
Fe1 C74 2.062(4) . ?
Fe1 C75 2.064(3) . ?
Fe1 C76 2.082(4) . ?
Fe1 C77 2.093(4) . ?
Fe1 C78 2.065(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.422(5) . ?
C69 C73 1.428(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.421(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.415(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.424(4) . ?
C73 C73 1.448(6) 2_657 ?
C74 H74 0.9500 . ?
C74 C75 1.451(6) . ?
C74 C78 1.417(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.389(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.377(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.385(5) . ?
C78 H78 0.9500 . ?
Fe2 C79 2.080(3) . ?
Fe2 C80 2.063(3) . ?
Fe2 C81 2.054(3) . ?
Fe2 C82 2.058(3) . ?
Fe2 C83 2.078(3) . ?
Fe2 C84 2.040(3) . ?
Fe2 C85 2.039(4) . ?
Fe2 C86 2.053(3) . ?
Fe2 C87 2.094(3) . ?
Fe2 C88 2.055(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.424(5) . ?
C79 C83 1.395(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.405(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.418(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.419(5) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.423(5) . ?
C84 C88 1.414(6) . ?
C85 H85 0.9500 . ?
C85 C86 1.408(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.436(5) . ?
C87 C87 1.449(8) 2_666 ?
C87 C88 1.432(5) . ?
C88 H88 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
O1 Ru1 Ru1 88.57(5) . 2_557 ?
O1 Ru1 O2 178.55(8) . 2_557 ?
O1 Ru1 O3 91.17(8) . . ?
O1 Ru1 O4 88.85(8) . 2_557 ?
O1 Ru1 N1 92.80(8) . . ?
O2 Ru1 Ru1 90.28(5) 2_557 2_557 ?
O2 Ru1 N1 88.40(8) 2_557 . ?
O3 Ru1 Ru1 89.07(5) . 2_557 ?
O3 Ru1 O2 89.69(8) . 2_557 ?
O3 Ru1 O4 178.97(7) . 2_557 ?
O3 Ru1 N1 87.53(8) . . ?
O4 Ru1 Ru1 89.89(5) 2_557 2_557 ?
O4 Ru1 O2 90.27(8) 2_557 2_557 ?
O4 Ru1 N1 93.50(8) 2_557 . ?
N1 Ru1 Ru1 176.36(6) . 2_557 ?
O5 Ru2 Ru2 90.15(5) . 2_656 ?
O5 Ru2 O6 178.17(8) . 2_656 ?
O5 Ru2 O7 90.62(8) . . ?
O5 Ru2 O8 87.66(8) . 2_656 ?
O5 Ru2 N2 88.47(8) . . ?
O6 Ru2 Ru2 88.96(5) 2_656 2_656 ?
O6 Ru2 O8 93.93(8) 2_656 2_656 ?
O6 Ru2 N2 92.46(8) 2_656 . ?
O7 Ru2 Ru2 89.45(5) . 2_656 ?
O7 Ru2 O6 87.77(8) . 2_656 ?
O7 Ru2 O8 178.07(8) . 2_656 ?
O7 Ru2 N2 91.88(8) . . ?
O8 Ru2 Ru2 89.68(5) 2_656 2_656 ?
O8 Ru2 N2 88.95(8) 2_656 . ?
N2 Ru2 Ru2 178.09(6) . 2_656 ?
O9 Ru3 Ru3 90.16(5) . 2_766 ?
O9 Ru3 O10 178.80(7) . 2_766 ?
O9 Ru3 O11 89.63(7) . . ?
O9 Ru3 O12 89.00(7) . 2_766 ?
O9 Ru3 N3 99.02(8) . . ?
O10 Ru3 Ru3 88.74(5) 2_766 2_766 ?
O10 Ru3 O12 90.51(8) 2_766 2_766 ?
O10 Ru3 N3 82.10(8) 2_766 . ?
O11 Ru3 Ru3 89.07(5) . 2_766 ?
O11 Ru3 O10 90.84(8) . 2_766 ?
O11 Ru3 O12 178.18(7) . 2_766 ?
O11 Ru3 N3 88.06(8) . . ?
O12 Ru3 Ru3 89.74(5) 2_766 2_766 ?
O12 Ru3 N3 93.33(8) 2_766 . ?
N3 Ru3 Ru3 170.36(6) . 2_766 ?
O13 Ru4 Ru4 88.53(5) . 2_667 ?
O13 Ru4 N4 85.33(8) . . ?
O14 Ru4 Ru4 90.52(5) 2_667 2_667 ?
O14 Ru4 O13 179.06(7) 2_667 . ?
O14 Ru4 O15 90.60(8) 2_667 . ?
O14 Ru4 O16 88.55(8) 2_667 2_667 ?
O14 Ru4 N4 95.61(8) 2_667 . ?
O15 Ru4 Ru4 89.40(5) . 2_667 ?
O15 Ru4 O13 89.36(8) . . ?
O15 Ru4 N4 88.82(8) . . ?
O16 Ru4 Ru4 89.59(5) 2_667 2_667 ?
O16 Ru4 O13 91.48(8) 2_667 . ?
O16 Ru4 O15 178.67(7) 2_667 . ?
O16 Ru4 N4 92.27(8) 2_667 . ?
N4 Ru4 Ru4 173.63(6) . 2_667 ?
C1 O1 Ru1 118.57(18) . . ?
C1 O2 Ru1 116.37(17) . 2_557 ?
C8 O3 Ru1 118.00(17) . . ?
C8 O4 Ru1 116.86(17) . 2_557 ?
C15 O5 Ru2 117.06(18) . . ?
C15 O6 Ru2 117.98(19) . 2_656 ?
C22 O7 Ru2 118.07(17) . . ?
C22 O8 Ru2 117.41(17) . 2_656 ?
C29 O9 Ru3 116.75(17) . . ?
C29 O10 Ru3 117.97(17) . 2_766 ?
C36 O11 Ru3 117.69(17) . . ?
C36 O12 Ru3 117.27(17) . 2_766 ?
C43 O13 Ru4 117.95(17) . . ?
C43 O14 Ru4 116.70(18) . 2_667 ?
C50 O15 Ru4 117.66(17) . . ?
C50 O16 Ru4 117.76(17) . 2_667 ?
C57 N1 Ru1 157.6(2) . . ?
C58 N2 Ru2 156.3(2) . . ?
C67 N3 Ru3 152.5(2) . . ?
C68 N4 Ru4 151.9(2) . . ?
O1 C1 C2 114.6(2) . . ?
O2 C1 O1 126.2(3) . . ?
O2 C1 C2 119.2(2) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C7 117.1(3) . . ?
C7 C2 C1 122.0(2) . . ?
F4 C3 C2 119.0(3) . . ?
F4 C3 C4 119.8(3) . . ?
C4 C3 C2 121.2(3) . . ?
F3 C4 C3 118.9(3) . . ?
F3 C4 C5 119.5(3) . . ?
C5 C4 C3 121.6(3) . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.5(3) . . ?
C6 C5 H5 121.3 . . ?
F2 C6 C5 119.2(3) . . ?
F2 C6 C7 118.9(3) . . ?
C7 C6 C5 121.9(3) . . ?
F1 C7 C2 119.6(3) . . ?
F1 C7 C6 119.7(3) . . ?
C6 C7 C2 120.7(3) . . ?
O3 C8 O4 126.2(3) . . ?
O3 C8 C9 116.4(2) . . ?
O4 C8 C9 117.4(2) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 C14 118.1(3) . . ?
C14 C9 C8 121.1(3) . . ?
F5 C10 C9 119.5(3) . . ?
F5 C10 C11 119.4(3) . . ?
C9 C10 C11 121.1(3) . . ?
F6 C11 C10 118.8(3) . . ?
F6 C11 C12 120.1(3) . . ?
C10 C11 C12 121.0(3) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 H12 121.1 . . ?
F7 C13 C12 119.5(3) . . ?
F7 C13 C14 118.9(3) . . ?
C12 C13 C14 121.6(3) . . ?
F8 C14 C9 119.7(3) . . ?
F8 C14 C13 120.0(3) . . ?
C13 C14 C9 120.3(3) . . ?
O5 C15 O6 125.8(3) . . ?
O5 C15 C16 117.2(2) . . ?
O6 C15 C16 117.0(3) . . ?
C17 C16 C15 120.6(3) . . ?
C21 C16 C15 122.2(3) . . ?
C21 C16 C17 117.2(3) . . ?
F9 C17 C16 120.1(3) . . ?
F9 C17 C18 118.2(3) . . ?
C18 C17 C16 121.6(3) . . ?
F10 C18 C17 118.4(3) . . ?
F10 C18 C19 121.1(3) . . ?
C19 C18 C17 120.5(3) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 H19 120.8 . . ?
F11 C20 C19 120.0(3) . . ?
F11 C20 C21 118.7(3) . . ?
C19 C20 C21 121.3(3) . . ?
F12 C21 C16 120.4(3) . . ?
F12 C21 C20 118.6(3) . . ?
C20 C21 C16 121.0(3) . . ?
O7 C22 O8 125.2(3) . . ?
O7 C22 C23 116.9(2) . . ?
O8 C22 C23 117.9(2) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 C28 116.1(3) . . ?
C28 C23 C22 122.9(3) . . ?
F13 C24 C23 120.2(2) . . ?
F13 C24 C25 117.8(3) . . ?
C25 C24 C23 122.0(3) . . ?
F14 C25 C24 118.4(3) . . ?
F14 C25 C26 120.3(3) . . ?
C26 C25 C24 121.2(3) . . ?
C25 C26 H26 121.3 . . ?
C25 C26 C27 117.3(3) . . ?
C27 C26 H26 121.3 . . ?
F15 C27 C26 120.0(3) . . ?
F15 C27 C28 118.0(3) . . ?
C26 C27 C28 122.0(3) . . ?
F16 C28 C23 120.7(3) . . ?
F16 C28 C27 118.0(2) . . ?
C27 C28 C23 121.2(3) . . ?
O9 C29 C30 116.3(2) . . ?
O10 C29 O9 126.4(2) . . ?
O10 C29 C30 117.2(2) . . ?
C31 C30 C29 118.6(3) . . ?
C31 C30 C35 118.1(3) . . ?
C35 C30 C29 123.4(3) . . ?
F17 C31 C30 119.1(3) . . ?
F17 C31 C32 120.0(3) . . ?
C30 C31 C32 120.9(3) . . ?
F18 C32 C31 118.2(3) . . ?
F18 C32 C33 121.1(3) . . ?
C33 C32 C31 120.7(3) . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(3) . . ?
C34 C33 H33 120.6 . . ?
F19 C34 C33 120.0(3) . . ?
F19 C34 C35 119.4(3) . . ?
C33 C34 C35 120.6(3) . . ?
F20 C35 C30 119.5(3) . . ?
F20 C35 C34 119.6(3) . . ?
C30 C35 C34 120.9(3) . . ?
O11 C36 C37 116.0(2) . . ?
O12 C36 O11 126.2(2) . . ?
O12 C36 C37 117.8(2) . . ?
C38 C37 C36 120.9(3) . . ?
C38 C37 C42 117.0(3) . . ?
C42 C37 C36 122.1(3) . . ?
F21 C38 C37 119.9(3) . . ?
F21 C38 C39 118.6(3) . . ?
C39 C38 C37 121.5(3) . . ?
F22 C39 C38 118.5(3) . . ?
F22 C39 C40 120.5(3) . . ?
C40 C39 C38 121.0(3) . . ?
C39 C40 H40 121.0 . . ?
C41 C40 C39 117.9(3) . . ?
C41 C40 H40 121.0 . . ?
F23 C41 C40 119.9(3) . . ?
F23 C41 C42 118.5(3) . . ?
C40 C41 C42 121.6(3) . . ?
F24 C42 C37 119.7(3) . . ?
F24 C42 C41 119.4(3) . . ?
C41 C42 C37 120.9(3) . . ?
O13 C43 O14 125.8(3) . . ?
O13 C43 C44 117.4(2) . . ?
O14 C43 C44 116.6(2) . . ?
C45 C44 C43 118.8(3) . . ?
C49 C44 C43 123.9(3) . . ?
C49 C44 C45 117.2(3) . . ?
F28 C45 C44 118.5(3) . . ?
F28 C45 C46 120.0(3) . . ?
C46 C45 C44 121.5(3) . . ?
F27 C46 C45 118.0(3) . . ?
F27 C46 C47 120.9(3) . . ?
C47 C46 C45 121.1(3) . . ?
C46 C47 H47 120.9 . . ?
C46 C47 C48 118.3(3) . . ?
C48 C47 H47 120.9 . . ?
F26 C48 C47 121.2(3) . . ?
F26 C48 C49 117.6(4) . . ?
C47 C48 C49 121.2(3) . . ?
F25 C49 C44 118.9(3) . . ?
F25 C49 C48 120.4(3) . . ?
C44 C49 C48 120.7(3) . . ?
O15 C50 O16 125.5(3) . . ?
O15 C50 C51 117.5(2) . . ?
O16 C50 C51 117.0(2) . . ?
C52 C51 C50 121.5(2) . . ?
C52 C51 C56 116.0(3) . . ?
C56 C51 C50 122.4(3) . . ?
F32 C52 C51 120.8(2) . . ?
F32 C52 C53 117.4(3) . . ?
C53 C52 C51 121.8(2) . . ?
F31 C53 C52 118.1(2) . . ?
F31 C53 C54 120.1(3) . . ?
C52 C53 C54 121.9(3) . . ?
C53 C54 H54 121.4 . . ?
C53 C54 C55 117.3(3) . . ?
C55 C54 H54 121.4 . . ?
F30 C55 C54 119.6(3) . . ?
F30 C55 C56 118.9(3) . . ?
C56 C55 C54 121.5(3) . . ?
F29 C56 C51 120.5(3) . . ?
F29 C56 C55 118.0(2) . . ?
C55 C56 C51 121.5(3) . . ?
N1 C57 C59 173.8(3) . . ?
N2 C58 C59 174.5(3) . . ?
C57 C59 C60 127.5(2) . . ?
C58 C59 C57 115.2(2) . . ?
C58 C59 C60 117.3(2) . . ?
C61 C60 C59 123.7(2) . . ?
C61 C60 C62 115.2(2) . . ?
C62 C60 C59 121.1(2) . . ?
F33 C61 C60 116.7(2) . . ?
F33 C61 C64 118.5(2) . . ?
C64 C61 C60 124.7(2) . . ?
C60 C62 H62 119.9 . . ?
C63 C62 C60 120.1(3) . . ?
C63 C62 H62 119.9 . . ?
F34 C63 C65 117.2(2) . . ?
C62 C63 F34 117.9(2) . . ?
C62 C63 C65 124.9(2) . . ?
C61 C64 H64 120.0 . . ?
C61 C64 C65 119.9(2) . . ?
C65 C64 H64 120.0 . . ?
C63 C65 C64 115.1(2) . . ?
C63 C65 C66 123.5(2) . . ?
C64 C65 C66 121.4(2) . . ?
C67 C66 C65 125.2(2) . . ?
C67 C66 C68 115.6(2) . . ?
C68 C66 C65 119.2(2) . . ?
N3 C67 C66 176.3(3) . . ?
N4 C68 C66 175.5(3) . . ?
C69 Fe1 C70 40.44(13) . . ?
C69 Fe1 C71 67.77(14) . . ?
C69 Fe1 C73 40.42(12) . . ?
C69 Fe1 C74 110.55(15) . . ?
C69 Fe1 C75 136.05(15) . . ?
C69 Fe1 C76 174.85(14) . . ?
C69 Fe1 C77 145.50(15) . . ?
C69 Fe1 C78 116.18(15) . . ?
C70 Fe1 C71 40.30(14) . . ?
C70 Fe1 C73 68.00(13) . . ?
C70 Fe1 C74 113.99(16) . . ?
C70 Fe1 C75 110.32(15) . . ?
C70 Fe1 C76 135.70(15) . . ?
C70 Fe1 C77 173.92(15) . . ?
C70 Fe1 C78 145.36(16) . . ?
C71 Fe1 C73 67.79(13) . . ?
C71 Fe1 C76 111.35(15) . . ?
C71 Fe1 C77 135.57(15) . . ?
C72 Fe1 C69 67.77(13) . . ?
C72 Fe1 C70 67.77(14) . . ?
C72 Fe1 C71 40.19(13) . . ?
C72 Fe1 C73 40.33(12) . . ?
C72 Fe1 C74 175.40(17) . . ?
C72 Fe1 C75 142.92(15) . . ?
C72 Fe1 C76 115.10(14) . . ?
C72 Fe1 C77 111.81(14) . . ?
C72 Fe1 C78 136.19(14) . . ?
C73 Fe1 C76 144.46(14) . . ?
C73 Fe1 C77 115.90(14) . . ?
C74 Fe1 C71 143.77(17) . . ?
C74 Fe1 C73 135.69(16) . . ?
C74 Fe1 C75 41.19(16) . . ?
C74 Fe1 C76 66.93(16) . . ?
C74 Fe1 C77 66.93(16) . . ?
C74 Fe1 C78 40.15(16) . . ?
C75 Fe1 C71 113.47(15) . . ?
C75 Fe1 C73 176.04(15) . . ?
C75 Fe1 C76 39.14(15) . . ?
C75 Fe1 C77 66.09(15) . . ?
C75 Fe1 C78 66.98(15) . . ?
C76 Fe1 C77 38.51(14) . . ?
C78 Fe1 C71 174.28(15) . . ?
C78 Fe1 C73 112.17(14) . . ?
C78 Fe1 C76 65.12(15) . . ?
C78 Fe1 C77 38.90(15) . . ?
Fe1 C69 H69 125.5 . . ?
C70 C69 Fe1 69.8(2) . . ?
C70 C69 H69 125.8 . . ?
C70 C69 C73 108.4(3) . . ?
C73 C69 Fe1 70.51(18) . . ?
C73 C69 H69 125.8 . . ?
Fe1 C70 H70 125.6 . . ?
C69 C70 Fe1 69.8(2) . . ?
C69 C70 H70 126.0 . . ?
C71 C70 Fe1 70.2(2) . . ?
C71 C70 C69 107.9(3) . . ?
C71 C70 H70 126.0 . . ?
Fe1 C71 H71 126.6 . . ?
C70 C71 Fe1 69.5(2) . . ?
C70 C71 H71 126.1 . . ?
C72 C71 Fe1 69.37(19) . . ?
C72 C71 C70 107.8(3) . . ?
C72 C71 H71 126.1 . . ?
Fe1 C72 H72 124.9 . . ?
C71 C72 Fe1 70.44(19) . . ?
C71 C72 H72 125.5 . . ?
C71 C72 C73 108.9(3) . . ?
C73 C72 Fe1 70.75(18) . . ?
C73 C72 H72 125.5 . . ?
C69 C73 Fe1 69.07(18) . . ?
C69 C73 C73 126.6(4) . 2_657 ?
C72 C73 Fe1 68.92(17) . . ?
C72 C73 C69 106.9(3) . . ?
C72 C73 C73 126.1(4) . 2_657 ?
C73 C73 Fe1 121.2(3) 2_657 . ?
Fe1 C74 H74 124.7 . . ?
C75 C74 Fe1 69.5(2) . . ?
C75 C74 H74 127.4 . . ?
C78 C74 Fe1 70.0(2) . . ?
C78 C74 H74 127.4 . . ?
C78 C74 C75 105.2(3) . . ?
Fe1 C75 H75 124.7 . . ?
C74 C75 Fe1 69.3(2) . . ?
C74 C75 H75 126.4 . . ?
C76 C75 Fe1 71.1(2) . . ?
C76 C75 C74 107.1(3) . . ?
C76 C75 H75 126.4 . . ?
Fe1 C76 H76 125.7 . . ?
C75 C76 Fe1 69.7(2) . . ?
C75 C76 H76 124.9 . . ?
C77 C76 Fe1 71.2(2) . . ?
C77 C76 C75 110.1(4) . . ?
C77 C76 H76 124.9 . . ?
Fe1 C77 H77 125.8 . . ?
C76 C77 Fe1 70.3(2) . . ?
C76 C77 H77 126.1 . . ?
C76 C77 C78 107.8(4) . . ?
C78 C77 Fe1 69.4(2) . . ?
C78 C77 H77 126.1 . . ?
Fe1 C78 H78 125.0 . . ?
C74 C78 Fe1 69.8(2) . . ?
C74 C78 H78 125.1 . . ?
C77 C78 Fe1 71.7(2) . . ?
C77 C78 C74 109.8(4) . . ?
C77 C78 H78 125.1 . . ?
C79 Fe2 C87 127.64(15) . . ?
C80 Fe2 C79 40.20(14) . . ?
C80 Fe2 C83 66.70(15) . . ?
C80 Fe2 C87 162.58(15) . . ?
C81 Fe2 C79 67.33(14) . . ?
C81 Fe2 C80 39.90(15) . . ?
C81 Fe2 C82 40.33(15) . . ?
C81 Fe2 C83 67.23(14) . . ?
C81 Fe2 C87 157.19(15) . . ?
C81 Fe2 C88 159.88(16) . . ?
C82 Fe2 C79 67.06(14) . . ?
C82 Fe2 C80 67.25(15) . . ?
C82 Fe2 C83 40.12(13) . . ?
C82 Fe2 C87 123.93(15) . . ?
C83 Fe2 C79 39.21(13) . . ?
C83 Fe2 C87 112.02(14) . . ?
C84 Fe2 C79 120.43(15) . . ?
C84 Fe2 C80 105.98(16) . . ?
C84 Fe2 C81 122.86(17) . . ?
C84 Fe2 C82 160.51(17) . . ?
C84 Fe2 C83 155.95(15) . . ?
C84 Fe2 C86 67.93(16) . . ?
C84 Fe2 C87 67.73(15) . . ?
C84 Fe2 C88 40.39(15) . . ?
C85 Fe2 C79 154.28(16) . . ?
C85 Fe2 C80 118.64(17) . . ?
C85 Fe2 C81 105.81(16) . . ?
C85 Fe2 C82 124.73(15) . . ?
C85 Fe2 C83 163.08(15) . . ?
C85 Fe2 C84 40.84(16) . . ?
C85 Fe2 C86 40.25(15) . . ?
C85 Fe2 C87 68.01(16) . . ?
C85 Fe2 C88 68.47(16) . . ?
C86 Fe2 C79 164.60(16) . . ?
C86 Fe2 C80 154.09(17) . . ?
C86 Fe2 C81 120.73(15) . . ?
C86 Fe2 C82 109.66(14) . . ?
C86 Fe2 C83 128.68(15) . . ?
C86 Fe2 C87 40.49(14) . . ?
C86 Fe2 C88 68.16(15) . . ?
C88 Fe2 C79 108.97(14) . . ?
C88 Fe2 C80 124.47(15) . . ?
C88 Fe2 C82 158.42(16) . . ?
C88 Fe2 C83 123.35(15) . . ?
C88 Fe2 C87 40.37(14) . . ?
Fe2 C79 H79 125.8 . . ?
C80 C79 Fe2 69.29(19) . . ?
C80 C79 H79 126.1 . . ?
C83 C79 Fe2 70.33(19) . . ?
C83 C79 H79 126.1 . . ?
C83 C79 C80 107.7(3) . . ?
Fe2 C80 H80 125.5 . . ?
C79 C80 Fe2 70.5(2) . . ?
C79 C80 H80 125.9 . . ?
C81 C80 Fe2 69.7(2) . . ?
C81 C80 C79 108.2(3) . . ?
C81 C80 H80 125.9 . . ?
Fe2 C81 H81 125.2 . . ?
C80 C81 Fe2 70.4(2) . . ?
C80 C81 H81 126.1 . . ?
C80 C81 C82 107.9(3) . . ?
C82 C81 Fe2 69.98(19) . . ?
C82 C81 H81 126.1 . . ?
Fe2 C82 H82 125.0 . . ?
C81 C82 Fe2 69.69(19) . . ?
C81 C82 H82 126.2 . . ?
C81 C82 C83 107.5(3) . . ?
C83 C82 Fe2 70.69(18) . . ?
C83 C82 H82 126.2 . . ?
Fe2 C83 H83 126.3 . . ?
C79 C83 Fe2 70.45(19) . . ?
C79 C83 C82 108.6(3) . . ?
C79 C83 H83 125.7 . . ?
C82 C83 Fe2 69.19(19) . . ?
C82 C83 H83 125.7 . . ?
Fe2 C84 H84 125.9 . . ?
C85 C84 Fe2 69.6(2) . . ?
C85 C84 H84 125.7 . . ?
C88 C84 Fe2 70.4(2) . . ?
C88 C84 H84 125.7 . . ?
C88 C84 C85 108.6(4) . . ?
Fe2 C85 H85 125.4 . . ?
C84 C85 Fe2 69.6(2) . . ?
C84 C85 H85 126.1 . . ?
C86 C85 Fe2 70.4(2) . . ?
C86 C85 C84 107.7(4) . . ?
C86 C85 H85 126.1 . . ?
Fe2 C86 H86 125.3 . . ?
C85 C86 Fe2 69.4(2) . . ?
C85 C86 H86 125.6 . . ?
C85 C86 C87 108.8(3) . . ?
C87 C86 Fe2 71.3(2) . . ?
C87 C86 H86 125.6 . . ?
C86 C87 Fe2 68.2(2) . . ?
C86 C87 C87 126.5(4) . 2_666 ?
C87 C87 Fe2 122.8(3) 2_666 . ?
C88 C87 Fe2 68.36(19) . . ?
C88 C87 C86 106.8(3) . . ?
C88 C87 C87 126.3(4) . 2_666 ?
Fe2 C88 H88 125.1 . . ?
C84 C88 Fe2 69.2(2) . . ?
C84 C88 C87 108.1(4) . . ?
C84 C88 H88 126.0 . . ?
C87 C88 Fe2 71.27(19) . . ?
C87 C88 H88 126.0 . . ?

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 O1 C1 O2 -0.7(4) . . . . ?
Ru1 O1 C1 C2 178.95(17) . . . . ?
Ru1 O2 C1 O1 -0.3(4) 2_557 . . . ?
Ru1 O2 C1 C2 -179.94(19) 2_557 . . . ?
Ru1 O3 C8 O4 0.0(4) . . . . ?
Ru1 O3 C8 C9 -178.83(19) . . . . ?
Ru1 O4 C8 O3 0.0(4) 2_557 . . . ?
Ru1 O4 C8 C9 178.87(19) 2_557 . . . ?
Ru2 O5 C15 O6 -3.0(4) . . . . ?
Ru2 O5 C15 C16 176.53(18) . . . . ?
Ru2 O6 C15 O5 1.2(4) 2_656 . . . ?
Ru2 O6 C15 C16 -178.34(18) 2_656 . . . ?
Ru2 O7 C22 O8 5.5(4) . . . . ?
Ru2 O7 C22 C23 -175.25(18) . . . . ?
Ru2 O8 C22 O7 -3.5(4) 2_656 . . . ?
Ru2 O8 C22 C23 177.25(18) 2_656 . . . ?
Ru3 O9 C29 O10 0.2(4) . . . . ?
Ru3 O9 C29 C30 178.14(17) . . . . ?
Ru3 O10 C29 O9 0.4(4) 2_766 . . . ?
Ru3 O10 C29 C30 -177.57(17) 2_766 . . . ?
Ru3 O11 C36 O12 -1.7(4) . . . . ?
Ru3 O11 C36 C37 177.32(18) . . . . ?
Ru3 O12 C36 O11 3.2(4) 2_766 . . . ?
Ru3 O12 C36 C37 -175.73(18) 2_766 . . . ?
Ru4 O13 C43 O14 8.1(4) . . . . ?
Ru4 O13 C43 C44 -168.08(19) . . . . ?
Ru4 O14 C43 O13 -8.0(4) 2_667 . . . ?
Ru4 O14 C43 C44 168.16(19) 2_667 . . . ?
Ru4 O15 C50 O16 2.8(4) . . . . ?
Ru4 O15 C50 C51 -175.16(18) . . . . ?
Ru4 O16 C50 O15 -3.8(4) 2_667 . . . ?
Ru4 O16 C50 C51 174.17(18) 2_667 . . . ?
F2 C6 C7 F1 0.4(4) . . . . ?
F2 C6 C7 C2 -177.6(3) . . . . ?
F3 C4 C5 C6 -179.2(3) . . . . ?
F4 C3 C4 F3 -0.9(4) . . . . ?
F4 C3 C4 C5 -179.2(3) . . . . ?
F5 C10 C11 F6 -0.1(5) . . . . ?
F5 C10 C11 C12 178.8(3) . . . . ?
F6 C11 C12 C13 179.9(3) . . . . ?
F7 C13 C14 F8 -0.8(5) . . . . ?
F7 C13 C14 C9 178.7(3) . . . . ?
F9 C17 C18 F10 0.1(4) . . . . ?
F9 C17 C18 C19 179.4(3) . . . . ?
F10 C18 C19 C20 176.4(3) . . . . ?
F11 C20 C21 F12 0.0(5) . . . . ?
F11 C20 C21 C16 -177.6(3) . . . . ?
F13 C24 C25 F14 -1.0(4) . . . . ?
F13 C24 C25 C26 -179.7(3) . . . . ?
F14 C25 C26 C27 179.6(3) . . . . ?
F15 C27 C28 F16 1.6(4) . . . . ?
F15 C27 C28 C23 -175.9(2) . . . . ?
F17 C31 C32 F18 -0.6(5) . . . . ?
F17 C31 C32 C33 179.8(3) . . . . ?
F18 C32 C33 C34 179.8(3) . . . . ?
F19 C34 C35 F20 0.2(5) . . . . ?
F19 C34 C35 C30 -178.8(3) . . . . ?
F21 C38 C39 F22 0.8(5) . . . . ?
F21 C38 C39 C40 -179.4(3) . . . . ?
F22 C39 C40 C41 179.9(3) . . . . ?
F23 C41 C42 F24 0.6(4) . . . . ?
F23 C41 C42 C37 178.2(3) . . . . ?
F26 C48 C49 F25 2.3(5) . . . . ?
F26 C48 C49 C44 -178.7(3) . . . . ?
F27 C46 C47 C48 -177.3(3) . . . . ?
F28 C45 C46 F27 1.4(4) . . . . ?
F28 C45 C46 C47 -177.9(3) . . . . ?
F30 C55 C56 F29 1.9(4) . . . . ?
F30 C55 C56 C51 -178.8(3) . . . . ?
F31 C53 C54 C55 177.2(3) . . . . ?
F32 C52 C53 F31 4.1(4) . . . . ?
F32 C52 C53 C54 -176.5(2) . . . . ?
F33 C61 C64 C65 177.8(2) . . . . ?
F34 C63 C65 C64 178.9(2) . . . . ?
F34 C63 C65 C66 -0.1(4) . . . . ?
O1 C1 C2 C3 62.8(4) . . . . ?
O1 C1 C2 C7 -111.2(3) . . . . ?
O2 C1 C2 C3 -117.5(3) . . . . ?
O2 C1 C2 C7 68.5(4) . . . . ?
O3 C8 C9 C10 99.2(3) . . . . ?
O3 C8 C9 C14 -79.7(4) . . . . ?
O4 C8 C9 C10 -79.7(4) . . . . ?
O4 C8 C9 C14 101.3(3) . . . . ?
O5 C15 C16 C17 -128.6(3) . . . . ?
O5 C15 C16 C21 51.0(4) . . . . ?
O6 C15 C16 C17 51.0(4) . . . . ?
O6 C15 C16 C21 -129.4(3) . . . . ?
O7 C22 C23 C24 35.0(4) . . . . ?
O7 C22 C23 C28 -141.7(3) . . . . ?
O8 C22 C23 C24 -145.7(3) . . . . ?
O8 C22 C23 C28 37.6(4) . . . . ?
O9 C29 C30 C31 -83.7(3) . . . . ?
O9 C29 C30 C35 95.0(3) . . . . ?
O10 C29 C30 C31 94.5(3) . . . . ?
O10 C29 C30 C35 -86.9(3) . . . . ?
O11 C36 C37 C38 -59.0(4) . . . . ?
O11 C36 C37 C42 121.0(3) . . . . ?
O12 C36 C37 C38 120.1(3) . . . . ?
O12 C36 C37 C42 -59.9(4) . . . . ?
O13 C43 C44 C45 105.4(3) . . . . ?
O13 C43 C44 C49 -72.6(4) . . . . ?
O14 C43 C44 C45 -71.1(3) . . . . ?
O14 C43 C44 C49 110.9(3) . . . . ?
O15 C50 C51 C52 148.1(3) . . . . ?
O15 C50 C51 C56 -29.2(4) . . . . ?
O16 C50 C51 C52 -30.0(4) . . . . ?
O16 C50 C51 C56 152.7(3) . . . . ?
C1 C2 C3 F4 5.8(4) . . . . ?
C1 C2 C3 C4 -174.2(3) . . . . ?
C1 C2 C7 F1 -4.7(4) . . . . ?
C1 C2 C7 C6 173.3(3) . . . . ?
C2 C3 C4 F3 179.1(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C2 C7 F1 -178.9(3) . . . . ?
C3 C2 C7 C6 -0.9(4) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C5 C6 F2 178.5(3) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 F1 178.8(3) . . . . ?
C5 C6 C7 C2 0.8(5) . . . . ?
C7 C2 C3 F4 -179.9(2) . . . . ?
C7 C2 C3 C4 0.1(4) . . . . ?
C8 C9 C10 F5 1.7(4) . . . . ?
C8 C9 C10 C11 -177.0(3) . . . . ?
C8 C9 C14 F8 -1.7(4) . . . . ?
C8 C9 C14 C13 178.8(3) . . . . ?
C9 C10 C11 F6 178.7(3) . . . . ?
C9 C10 C11 C12 -2.4(5) . . . . ?
C10 C9 C14 F8 179.3(3) . . . . ?
C10 C9 C14 C13 -0.1(5) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
C11 C12 C13 F7 -179.1(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C12 C13 C14 F8 179.3(3) . . . . ?
C12 C13 C14 C9 -1.3(5) . . . . ?
C14 C9 C10 F5 -179.3(3) . . . . ?
C14 C9 C10 C11 1.9(5) . . . . ?
C15 C16 C17 F9 3.1(4) . . . . ?
C15 C16 C17 C18 180.0(3) . . . . ?
C15 C16 C21 F12 0.2(4) . . . . ?
C15 C16 C21 C20 177.7(3) . . . . ?
C16 C17 C18 F10 -176.8(3) . . . . ?
C16 C17 C18 C19 2.5(5) . . . . ?
C17 C16 C21 F12 179.8(3) . . . . ?
C17 C16 C21 C20 -2.7(4) . . . . ?
C17 C18 C19 C20 -2.9(5) . . . . ?
C18 C19 C20 F11 -179.6(3) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C19 C20 C21 F12 179.8(3) . . . . ?
C19 C20 C21 C16 2.3(5) . . . . ?
C21 C16 C17 F9 -176.5(3) . . . . ?
C21 C16 C17 C18 0.4(4) . . . . ?
C22 C23 C24 F13 5.6(4) . . . . ?
C22 C23 C24 C25 -175.3(3) . . . . ?
C22 C23 C28 F16 -4.4(4) . . . . ?
C22 C23 C28 C27 173.0(3) . . . . ?
C23 C24 C25 F14 179.8(3) . . . . ?
C23 C24 C25 C26 1.2(4) . . . . ?
C24 C23 C28 F16 178.7(2) . . . . ?
C24 C23 C28 C27 -3.9(4) . . . . ?
C24 C25 C26 C27 -1.8(4) . . . . ?
C25 C26 C27 F15 178.9(3) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 F16 -179.1(3) . . . . ?
C26 C27 C28 C23 3.4(4) . . . . ?
C28 C23 C24 F13 -177.5(2) . . . . ?
C28 C23 C24 C25 1.7(4) . . . . ?
C29 C30 C31 F17 -0.8(4) . . . . ?
C29 C30 C31 C32 178.0(3) . . . . ?
C29 C30 C35 F20 2.5(4) . . . . ?
C29 C30 C35 C34 -178.5(3) . . . . ?
C30 C31 C32 F18 -179.4(3) . . . . ?
C30 C31 C32 C33 1.1(5) . . . . ?
C31 C30 C35 F20 -178.9(3) . . . . ?
C31 C30 C35 C34 0.1(4) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C32 C33 C34 F19 179.0(3) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C33 C34 C35 F20 179.3(3) . . . . ?
C33 C34 C35 C30 0.2(5) . . . . ?
C35 C30 C31 F17 -179.5(3) . . . . ?
C35 C30 C31 C32 -0.8(4) . . . . ?
C36 C37 C38 F21 -1.3(5) . . . . ?
C36 C37 C38 C39 179.6(3) . . . . ?
C36 C37 C42 F24 -1.1(4) . . . . ?
C36 C37 C42 C41 -178.7(3) . . . . ?
C37 C38 C39 F22 179.9(3) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C38 C37 C42 F24 178.9(3) . . . . ?
C38 C37 C42 C41 1.3(4) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C39 C40 C41 F23 -179.0(3) . . . . ?
C39 C40 C41 C42 0.8(5) . . . . ?
C40 C41 C42 F24 -179.2(3) . . . . ?
C40 C41 C42 C37 -1.6(4) . . . . ?
C42 C37 C38 F21 178.7(3) . . . . ?
C42 C37 C38 C39 -0.4(5) . . . . ?
C43 C44 C45 F28 -2.1(4) . . . . ?
C43 C44 C45 C46 -179.6(3) . . . . ?
C43 C44 C49 F25 -1.3(5) . . . . ?
C43 C44 C49 C48 179.7(3) . . . . ?
C44 C45 C46 F27 178.9(3) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C45 C44 C49 F25 -179.4(3) . . . . ?
C45 C44 C49 C48 1.6(5) . . . . ?
C45 C46 C47 C48 2.0(5) . . . . ?
C46 C47 C48 F26 176.8(3) . . . . ?
C46 C47 C48 C49 -1.8(5) . . . . ?
C47 C48 C49 F25 -179.0(3) . . . . ?
C47 C48 C49 C44 0.0(5) . . . . ?
C49 C44 C45 F28 176.1(3) . . . . ?
C49 C44 C45 C46 -1.4(4) . . . . ?
C50 C51 C52 F32 0.8(4) . . . . ?
C50 C51 C52 C53 -177.2(3) . . . . ?
C50 C51 C56 F29 -4.7(4) . . . . ?
C50 C51 C56 C55 176.0(3) . . . . ?
C51 C52 C53 F31 -177.9(3) . . . . ?
C51 C52 C53 C54 1.6(4) . . . . ?
C52 C51 C56 F29 177.8(3) . . . . ?
C52 C51 C56 C55 -1.4(4) . . . . ?
C52 C53 C54 C55 -2.2(4) . . . . ?
C53 C54 C55 F30 -179.3(2) . . . . ?
C53 C54 C55 C56 1.1(4) . . . . ?
C54 C55 C56 F29 -178.5(3) . . . . ?
C54 C55 C56 C51 0.7(5) . . . . ?
C56 C51 C52 F32 178.2(2) . . . . ?
C56 C51 C52 C53 0.3(4) . . . . ?
C57 C59 C60 C61 10.2(5) . . . . ?
C57 C59 C60 C62 -172.0(3) . . . . ?
C58 C59 C60 C61 -170.8(3) . . . . ?
C58 C59 C60 C62 7.1(4) . . . . ?
C59 C60 C61 F33 0.7(4) . . . . ?
C59 C60 C61 C64 179.0(3) . . . . ?
C59 C60 C62 C63 -178.9(3) . . . . ?
C60 C61 C64 C65 -0.4(4) . . . . ?
C60 C62 C63 F34 -178.3(2) . . . . ?
C60 C62 C63 C65 0.2(5) . . . . ?
C61 C60 C62 C63 -0.9(4) . . . . ?
C61 C64 C65 C63 -0.3(4) . . . . ?
C61 C64 C65 C66 178.7(3) . . . . ?
C62 C60 C61 F33 -177.3(2) . . . . ?
C62 C60 C61 C64 1.0(4) . . . . ?
C62 C63 C65 C64 0.4(4) . . . . ?
C62 C63 C65 C66 -178.6(3) . . . . ?
C63 C65 C66 C67 -4.0(5) . . . . ?
C63 C65 C66 C68 175.4(3) . . . . ?
C64 C65 C66 C67 177.0(3) . . . . ?
C64 C65 C66 C68 -3.5(4) . . . . ?
Fe1 C69 C70 C71 -60.1(2) . . . . ?
Fe1 C69 C73 C72 58.7(2) . . . . ?
Fe1 C69 C73 C73 -114.0(4) . . . 2_657 ?
Fe1 C70 C71 C72 -59.0(2) . . . . ?
Fe1 C71 C72 C73 -60.5(2) . . . . ?
Fe1 C72 C73 C69 -58.8(2) . . . . ?
Fe1 C72 C73 C73 114.0(4) . . . 2_657 ?
Fe1 C74 C75 C76 61.5(3) . . . . ?
Fe1 C74 C78 C77 -60.8(3) . . . . ?
Fe1 C75 C76 C77 59.9(3) . . . . ?
Fe1 C76 C77 C78 59.5(3) . . . . ?
Fe1 C77 C78 C74 59.7(3) . . . . ?
C69 C70 C71 Fe1 59.8(2) . . . . ?
C69 C70 C71 C72 0.8(4) . . . . ?
C70 C69 C73 Fe1 -59.7(2) . . . . ?
C70 C69 C73 C72 -1.0(4) . . . . ?
C70 C69 C73 C73 -173.8(4) . . . 2_657 ?
C70 C71 C72 Fe1 59.1(2) . . . . ?
C70 C71 C72 C73 -1.4(4) . . . . ?
C71 C72 C73 Fe1 60.3(2) . . . . ?
C71 C72 C73 C69 1.5(4) . . . . ?
C71 C72 C73 C73 174.3(4) . . . 2_657 ?
C73 C69 C70 Fe1 60.2(2) . . . . ?
C73 C69 C70 C71 0.1(4) . . . . ?
C74 C75 C76 Fe1 -60.3(3) . . . . ?
C74 C75 C76 C77 -0.4(4) . . . . ?
C75 C74 C78 Fe1 61.0(3) . . . . ?
C75 C74 C78 C77 0.2(4) . . . . ?
C75 C76 C77 Fe1 -59.0(3) . . . . ?
C75 C76 C77 C78 0.5(4) . . . . ?
C76 C77 C78 Fe1 -60.1(3) . . . . ?
C76 C77 C78 C74 -0.4(4) . . . . ?
C78 C74 C75 Fe1 -61.3(2) . . . . ?
C78 C74 C75 C76 0.1(4) . . . . ?
Fe2 C79 C80 C81 59.8(2) . . . . ?
Fe2 C79 C83 C82 -58.8(2) . . . . ?
Fe2 C80 C81 C82 60.2(2) . . . . ?
Fe2 C81 C82 C83 60.9(2) . . . . ?
Fe2 C82 C83 C79 59.6(2) . . . . ?
Fe2 C84 C85 C86 -60.4(2) . . . . ?
Fe2 C84 C88 C87 61.0(2) . . . . ?
Fe2 C85 C86 C87 -60.6(2) . . . . ?
Fe2 C86 C87 C87 115.5(4) . . . 2_666 ?
Fe2 C86 C87 C88 -57.6(2) . . . . ?
Fe2 C87 C88 C84 -59.7(2) . . . . ?
C79 C80 C81 Fe2 -60.3(2) . . . . ?
C79 C80 C81 C82 -0.1(4) . . . . ?
C80 C79 C83 Fe2 59.4(2) . . . . ?
C80 C79 C83 C82 0.6(4) . . . . ?
C80 C81 C82 Fe2 -60.5(2) . . . . ?
C80 C81 C82 C83 0.4(4) . . . . ?
C81 C82 C83 Fe2 -60.2(2) . . . . ?
C81 C82 C83 C79 -0.6(4) . . . . ?
C83 C79 C80 Fe2 -60.1(2) . . . . ?
C83 C79 C80 C81 -0.3(4) . . . . ?
C84 C85 C86 Fe2 59.9(2) . . . . ?
C84 C85 C86 C87 -0.8(4) . . . . ?
C85 C84 C88 Fe2 -59.3(2) . . . . ?
C85 C84 C88 C87 1.7(4) . . . . ?
C85 C86 C87 Fe2 59.4(2) . . . . ?
C85 C86 C87 C87 174.9(4) . . . 2_666 ?
C85 C86 C87 C88 1.8(4) . . . . ?
C86 C87 C88 Fe2 57.6(2) . . . . ?
C86 C87 C88 C84 -2.1(4) . . . . ?
C87 C87 C88 Fe2 -115.6(4) 2_666 . . . ?
C87 C87 C88 C84 -175.3(4) 2_666 . . . ?
C88 C84 C85 Fe2 59.8(2) . . . . ?
C88 C84 C85 C86 -0.6(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.371
_oxdiff_exptl_absorpt_empirical_full_min 0.276
####################################################################### 
# 
# 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_Rh2356F4_TCNQF2_Bifc
_database_code_depnum_ccdc_archive 'CCDC 2371167'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;
_audit_creation_date             2023-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H10 F34 N4 O16 Rh4, 2(C10 H9 Fe)'
_chemical_formula_sum            'C88 H28 F34 Fe2 N4 O16 Rh4'
_chemical_formula_weight         2566.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C68 H10 O16 N4 F34 Rh4 Fe2'
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.6132(4)
_cell_length_b                   17.0211(4)
_cell_length_c                   17.6801(5)
_cell_angle_alpha                76.270(2)
_cell_angle_beta                 71.301(2)
_cell_angle_gamma                89.251(2)
_cell_volume                     4313.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14059
_cell_measurement_temperature    102.1
_cell_measurement_theta_max      29.2230
_cell_measurement_theta_min      1.5230
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46734
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.528
_diffrn_ambient_temperature      102.1
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -36.00   0.50   85.00    --  -15.48 105.00  68.00   50
  2  ω      0.00  67.00   0.50   85.00    --   15.95-105.00 -31.00  134
  3  ω    -44.00  52.00   0.50   85.00    --  -15.48  57.00 150.00  192
  4  ω   -104.00 -65.00   0.50   85.00    --  -15.48-179.00-120.00   78
  5  ω    -21.00  95.00   0.50   85.00    --   15.95  77.00-180.00  232
  6  ω     43.00  98.00   0.50   85.00    --   15.95 179.00 150.00  110
  7  ω     43.00  69.00   0.50   85.00    --   15.95 179.00   0.00   52
  8  ω     17.00  88.00   0.50   85.00    --   15.95  57.00  30.00  142
  9  ω    -61.00  46.00   0.50   85.00    --   15.95 -57.00-120.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0172868000
_diffrn_orient_matrix_UB_12      -0.0393055000
_diffrn_orient_matrix_UB_13      0.0249208000
_diffrn_orient_matrix_UB_21      0.0446261000
_diffrn_orient_matrix_UB_22      -0.0132152000
_diffrn_orient_matrix_UB_23      -0.0092787000
_diffrn_orient_matrix_UB_31      0.0045616000
_diffrn_orient_matrix_UB_32      0.0113720000
_diffrn_orient_matrix_UB_33      0.0346767000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10450
_reflns_number_total             16279
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.040
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         16279
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.027
_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)+(0.0945P)²+13.2121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F25) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C19(H19), C26(H26), C33(H33), C40(H40), C47(H47), C54(H54),
 C62(H62), C64(H64), C79(H), C80(HA), C81(HB), C82(HC), C83(HD), C84(HE),
 C85(HF), C86(HG), C88(HH), C69(HI), C70(HJ), C71(HK), C72(HL), C74(HM),
 C75(HN), C76(HO), C77(HP), C78(HQ)
;
_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
C1 C -0.0033(5) 0.0185(5) 1.1417(5) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.0005(6) 0.0310(6) 1.2235(5) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.0060(7) 0.1065(6) 1.2349(6) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.0174(7) 0.1181(7) 1.3061(7) 0.059(3) Uani 1 1 d . . . . .
C5 C 0.0265(7) 0.0567(7) 1.3670(6) 0.056(3) Uani 1 1 d . . . . .
H5 H 0.034362 0.066545 1.415122 0.068 Uiso 1 1 calc R U . . .
C6 C 0.0238(6) -0.0219(6) 1.3562(6) 0.050(3) Uani 1 1 d . . . . .
C7 C 0.0105(6) -0.0323(6) 1.2850(5) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.0737(5) -0.1362(5) 1.0250(5) 0.029(2) Uani 1 1 d . . . . .
C9 C 0.1183(5) -0.2160(5) 1.0413(5) 0.037(2) Uani 1 1 d . . . . .
C10 C 0.1273(6) -0.2491(6) 1.1173(6) 0.041(2) Uani 1 1 d . . . . .
C11 C 0.1707(6) -0.3189(6) 1.1316(6) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.2056(6) -0.3587(6) 1.0679(8) 0.055(3) Uani 1 1 d . . . . .
H12 H 0.235955 -0.407090 1.076757 0.066 Uiso 1 1 calc R U . . .
C13 C 0.1951(6) -0.3263(6) 0.9927(7) 0.049(3) Uani 1 1 d . . . . .
C14 C 0.1523(6) -0.2558(6) 0.9799(6) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.4208(5) 0.1156(4) 0.4286(5) 0.0228(17) Uani 1 1 d . . . . .
C16 C 0.3730(5) 0.1781(5) 0.3880(5) 0.035(2) Uani 1 1 d . . . . .
C17 C 0.3244(6) 0.1592(6) 0.3399(6) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.2775(7) 0.2176(8) 0.3022(6) 0.059(3) Uani 1 1 d . . . . .
C19 C 0.2819(7) 0.2969(8) 0.3072(7) 0.066(3) Uani 1 1 d . . . . .
H19 H 0.253299 0.337306 0.278545 0.079 Uiso 1 1 calc R U . . .
C20 C 0.3286(7) 0.3155(7) 0.3548(7) 0.060(3) Uani 1 1 d . . . . .
C21 C 0.3720(6) 0.2580(6) 0.3952(6) 0.042(2) Uani 1 1 d . . . . .
C22 C 0.6392(5) 0.0961(4) 0.4793(5) 0.0249(18) Uani 1 1 d . . . . .
C23 C 0.7199(5) 0.1485(4) 0.4697(5) 0.0234(18) Uani 1 1 d . . . . .
C24 C 0.7436(5) 0.1526(5) 0.5366(5) 0.037(2) Uani 1 1 d . . . . .
C25 C 0.8147(5) 0.2059(5) 0.5301(5) 0.038(2) Uani 1 1 d . . . . .
C26 C 0.8644(5) 0.2554(5) 0.4559(6) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.912062 0.292198 0.451456 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8421(6) 0.2494(5) 0.3874(6) 0.040(2) Uani 1 1 d . . . . .
C28 C 0.7742(5) 0.1948(5) 0.3943(5) 0.037(2) Uani 1 1 d . . . . .
C29 C 1.0174(5) 0.4816(5) 0.3548(5) 0.0294(19) Uani 1 1 d . . . . .
C30 C 1.0273(5) 0.4691(5) 0.2705(5) 0.032(2) Uani 1 1 d . . . . .
C31 C 1.0606(6) 0.4026(6) 0.2505(6) 0.045(2) Uani 1 1 d . . . . .
C32 C 1.0690(7) 0.3873(8) 0.1737(8) 0.071(4) Uani 1 1 d . . . . .
C33 C 1.0470(8) 0.4430(8) 0.1137(7) 0.068(4) Uani 1 1 d . . . . .
H33 H 1.054233 0.433697 0.061193 0.082 Uiso 1 1 calc R U . . .
C34 C 1.0140(8) 0.5121(9) 0.1343(7) 0.071(4) Uani 1 1 d . . . . .
C35 C 1.0048(6) 0.5259(7) 0.2113(6) 0.051(3) Uani 1 1 d . . . . .
C36 C 0.9257(5) 0.6357(5) 0.4663(4) 0.0255(18) Uani 1 1 d . . . . .
C37 C 0.8827(5) 0.7127(5) 0.4456(5) 0.033(2) Uani 1 1 d . . . . .
C38 C 0.8368(7) 0.7239(6) 0.3891(6) 0.048(3) Uani 1 1 d . . . . .
C39 C 0.7940(7) 0.7929(7) 0.3703(7) 0.054(3) Uani 1 1 d . . . . .
C40 C 0.7976(6) 0.8556(6) 0.4053(6) 0.048(3) Uani 1 1 d . . . . .
H40 H 0.770193 0.904447 0.390516 0.057 Uiso 1 1 calc R U . . .
C41 C 0.8411(6) 0.8467(6) 0.4616(5) 0.040(2) Uani 1 1 d . . . . .
C42 C 0.8840(6) 0.7767(5) 0.4809(5) 0.036(2) Uani 1 1 d . . . . .
C43 C 0.3672(5) 0.4190(4) 0.9882(5) 0.0235(17) Uani 1 1 d . . . . .
C44 C 0.2954(5) 0.3618(5) 0.9881(5) 0.032(2) Uani 1 1 d . . . . .
C45 C 0.2748(6) 0.2881(6) 1.0456(6) 0.046(3) Uani 1 1 d . . . . .
C46 C 0.2117(7) 0.2331(6) 1.0456(6) 0.058(3) Uani 1 1 d . . . . .
C47 C 0.1653(7) 0.2475(7) 0.9925(8) 0.063(4) Uani 1 1 d . . . . .
H47 H 0.118917 0.209845 0.996047 0.076 Uiso 1 1 calc R U . . .
C48 C 0.1874(8) 0.3186(9) 0.9328(9) 0.073(4) Uani 1 1 d . . . . .
C49 C 0.2529(7) 0.3748(7) 0.9330(7) 0.059(3) Uani 1 1 d . . . . .
C50 C 0.5383(5) 0.3671(5) 1.0864(5) 0.0258(18) Uani 1 1 d . . . . .
C51 C 0.5655(5) 0.2953(5) 1.1359(5) 0.0287(19) Uani 1 1 d . . . . .
C52 C 0.5657(5) 0.2915(5) 1.2157(5) 0.033(2) Uani 1 1 d . . . . .
C53 C 0.5927(6) 0.2268(5) 1.2614(5) 0.032(2) Uani 1 1 d . . . . .
C54 C 0.6260(6) 0.1605(5) 1.2317(5) 0.035(2) Uani 1 1 d . . . . .
H54 H 0.646915 0.116329 1.263680 0.042 Uiso 1 1 calc R U . . .
C55 C 0.6273(5) 0.1622(5) 1.1528(5) 0.034(2) Uani 1 1 d . . . . .
C56 C 0.5974(5) 0.2261(5) 1.1068(5) 0.032(2) Uani 1 1 d . . . . .
C57 C 0.2807(5) 0.1126(4) 0.8555(4) 0.0206(17) Uani 1 1 d . . . . .
C58 C 0.3750(4) 0.0810(4) 0.7307(4) 0.0201(17) Uani 1 1 d . . . . .
C59 C 0.3631(4) 0.1295(4) 0.7876(4) 0.0204(17) Uani 1 1 d . . . . .
C60 C 0.4325(4) 0.1895(4) 0.7716(4) 0.0187(16) Uani 1 1 d . . . . .
C61 C 0.4370(4) 0.2362(4) 0.8266(4) 0.0196(17) Uani 1 1 d . . . . .
C62 C 0.5066(5) 0.2056(4) 0.6962(4) 0.0232(18) Uani 1 1 d . . . . .
H62 H 0.508272 0.176598 0.656035 0.028 Uiso 1 1 calc R U . . .
C63 C 0.5742(5) 0.2615(5) 0.6812(4) 0.0253(19) Uani 1 1 d . . . . .
C64 C 0.5049(5) 0.2922(4) 0.8120(4) 0.0209(17) Uani 1 1 d . . . . .
H64 H 0.503573 0.320424 0.852698 0.025 Uiso 1 1 calc R U . . .
C65 C 0.5778(4) 0.3092(4) 0.7368(4) 0.0176(16) Uani 1 1 d . U . . .
C66 C 0.6484(4) 0.3686(4) 0.7190(4) 0.0220(17) Uani 1 1 d . . . . .
C67 C 0.7262(5) 0.3872(4) 0.6468(4) 0.0214(17) Uani 1 1 d . . . . .
C68 C 0.6430(4) 0.4162(4) 0.7762(4) 0.0174(16) Uani 1 1 d . . . . .
F1 F 0.0104(4) -0.1097(3) 1.2762(3) 0.0593(16) Uani 1 1 d . . . . .
F2 F 0.0371(4) -0.0827(4) 1.4120(3) 0.0651(17) Uani 1 1 d . . . . .
F3 F 0.0235(5) 0.1955(4) 1.3138(4) 0.076(2) Uani 1 1 d . . . . .
F4 F -0.0022(4) 0.1707(3) 1.1770(4) 0.0633(17) Uani 1 1 d . . . . .
F5 F 0.0927(4) -0.2120(3) 1.1786(3) 0.0536(14) Uani 1 1 d . . . . .
F6 F 0.1789(4) -0.3474(4) 1.2041(4) 0.0717(18) Uani 1 1 d . . . . .
F7 F 0.2263(4) -0.3649(4) 0.9328(4) 0.077(2) Uani 1 1 d . . . . .
F8 F 0.1457(4) -0.2254(4) 0.9044(4) 0.0646(17) Uani 1 1 d . . . . .
F9 F 0.3164(4) 0.0832(4) 0.3339(3) 0.0579(16) Uani 1 1 d . . . . .
F10 F 0.2285(4) 0.1939(5) 0.2600(4) 0.086(2) Uani 1 1 d . . . . .
F11 F 0.3325(4) 0.3917(4) 0.3634(4) 0.0759(19) Uani 1 1 d . . . . .
F12 F 0.4161(4) 0.2794(3) 0.4425(4) 0.0528(14) Uani 1 1 d . . . . .
F13 F 0.6972(3) 0.1081(3) 0.6127(3) 0.0441(13) Uani 1 1 d . . . . .
F14 F 0.8326(4) 0.2085(3) 0.5988(3) 0.0549(15) Uani 1 1 d . . . . .
F15 F 0.8869(3) 0.2979(3) 0.3134(3) 0.0563(15) Uani 1 1 d . . . . .
F16 F 0.7584(3) 0.1932(3) 0.3235(3) 0.0535(15) Uani 1 1 d . . . . .
F17 F 1.0823(4) 0.3450(4) 0.3075(4) 0.0687(18) Uani 1 1 d . . . . .
F18 F 1.1021(5) 0.3153(5) 0.1610(5) 0.107(3) Uani 1 1 d . . . . .
F19 F 0.9916(5) 0.5679(5) 0.0781(4) 0.097(3) Uani 1 1 d . . . . .
F20 F 0.9735(4) 0.5972(4) 0.2261(4) 0.0664(17) Uani 1 1 d . . . . .
F21 F 0.8329(5) 0.6631(3) 0.3518(4) 0.0725(19) Uani 1 1 d . . . . .
F22 F 0.7510(5) 0.7972(4) 0.3143(5) 0.091(2) Uani 1 1 d . . . . .
F23 F 0.8440(4) 0.9061(3) 0.4991(3) 0.0590(16) Uani 1 1 d . . . . .
F24 F 0.9265(4) 0.7707(3) 0.5369(3) 0.0502(14) Uani 1 1 d . . . . .
F25 F 0.2739(6) 0.4461(5) 0.8722(5) 0.102(3) Uani 1 1 d . U . . .
F26 F 0.1485(6) 0.3355(5) 0.8746(6) 0.131(4) Uani 1 1 d . . . . .
F27 F 0.1968(5) 0.1607(4) 1.1027(4) 0.092(2) Uani 1 1 d . . . . .
F28 F 0.3220(5) 0.2694(4) 1.0982(4) 0.080(2) Uani 1 1 d . . . . .
F29 F 0.5965(4) 0.2223(3) 1.0321(3) 0.0457(13) Uani 1 1 d . . . . .
F30 F 0.6575(3) 0.0992(3) 1.1212(3) 0.0452(13) Uani 1 1 d . . . . .
F31 F 0.5865(3) 0.2277(3) 1.3400(3) 0.0461(13) Uani 1 1 d . . . . .
F32 F 0.5386(3) 0.3549(3) 1.2503(3) 0.0417(13) Uani 1 1 d . . . . .
F33 F 0.3700(3) 0.2200(3) 0.9001(2) 0.0312(11) Uani 1 1 d . . . . .
F34 F 0.6410(3) 0.2763(3) 0.6082(3) 0.0375(13) Uani 1 1 d . U . . .
N1 N 0.2126(4) 0.0935(4) 0.9055(4) 0.0249(15) Uani 1 1 d . . . . .
N2 N 0.3923(4) 0.0458(4) 0.6818(4) 0.0285(16) Uani 1 1 d . . . . .
N3 N 0.7899(4) 0.4053(4) 0.5905(4) 0.0230(15) Uani 1 1 d . . . . .
N4 N 0.6330(4) 0.4508(4) 0.8252(4) 0.0228(15) Uani 1 1 d . . . . .
O1 O 0.0667(3) 0.0482(3) 1.0811(3) 0.0283(13) Uani 1 1 d . . . . .
O2 O -0.0715(3) -0.0195(3) 1.1428(3) 0.0309(14) Uani 1 1 d . . . . .
O3 O 0.1266(3) -0.0746(3) 0.9905(3) 0.0295(13) Uani 1 1 d . . . . .
O4 O -0.0116(3) -0.1410(3) 1.0506(3) 0.0276(13) Uani 1 1 d . . . . .
O5 O 0.4039(3) 0.1064(3) 0.5049(3) 0.0253(12) Uani 1 1 d . . . . .
O6 O 0.4735(3) 0.0764(3) 0.3833(3) 0.0283(13) Uani 1 1 d . . . . .
O7 O 0.5713(3) 0.0916(3) 0.5430(3) 0.0268(13) Uani 1 1 d . . . . .
O8 O 0.6449(3) 0.0605(3) 0.4225(3) 0.0258(13) Uani 1 1 d . . . . .
O9 O 0.9435(3) 0.4510(3) 0.4115(3) 0.0279(13) Uani 1 1 d . . . . .
O10 O 1.0811(3) 0.5196(3) 0.3609(3) 0.0314(14) Uani 1 1 d . . . . .
O11 O 0.8734(3) 0.5723(3) 0.4993(3) 0.0279(13) Uani 1 1 d . . . . .
O12 O 1.0113(3) 0.6405(3) 0.4502(3) 0.0278(13) Uani 1 1 d . . . . .
O13 O 0.4427(3) 0.4251(3) 0.9310(3) 0.0262(13) Uani 1 1 d . . . . .
O14 O 0.3476(3) 0.4520(3) 1.0477(3) 0.0271(13) Uani 1 1 d . . . . .
O15 O 0.5776(3) 0.3830(3) 1.0094(3) 0.0247(12) Uani 1 1 d . . . . .
O16 O 0.4802(3) 0.4083(3) 1.1252(3) 0.0266(12) Uani 1 1 d . . . . .
Rh1 Rh 0.07392(4) 0.03506(4) 0.96787(3) 0.02384(17) Uani 1 1 d . . . . .
Rh2 Rh 0.46151(4) 0.01520(3) 0.56471(3) 0.02129(17) Uani 1 1 d . . . . .
Rh3 Rh 0.92662(3) 0.46407(3) 0.52722(3) 0.02132(17) Uani 1 1 d . . . . .
Rh4 Rh 0.55046(4) 0.48592(3) 0.93803(3) 0.02113(17) Uani 1 1 d . . . . .
C79 C 0.2399(7) 0.5239(6) 0.6110(7) 0.055(3) Uani 1 1 d . . . . .
H H 0.209814 0.490109 0.590232 0.067 Uiso 1 1 calc R U . . .
C80 C 0.2330(7) 0.5127(7) 0.6937(8) 0.064(3) Uani 1 1 d . . . . .
HA H 0.198575 0.469879 0.737987 0.077 Uiso 1 1 calc R U . . .
C81 C 0.2851(7) 0.5750(7) 0.7001(7) 0.062(3) Uani 1 1 d . . . . .
HB H 0.291599 0.582914 0.749500 0.075 Uiso 1 1 calc R U . . .
C82 C 0.3266(7) 0.6243(6) 0.6199(8) 0.061(3) Uani 1 1 d . . . . .
HC H 0.366906 0.670835 0.605765 0.074 Uiso 1 1 calc R U . . .
C83 C 0.2977(6) 0.5923(6) 0.5635(7) 0.054(3) Uani 1 1 d . . . . .
HD H 0.314391 0.613265 0.505584 0.065 Uiso 1 1 calc R U . . .
C84 C 0.4013(7) 0.3956(6) 0.6683(8) 0.063(3) Uani 1 1 d . . . . .
HE H 0.362465 0.352138 0.708202 0.075 Uiso 1 1 calc R U . . .
C85 C 0.4515(7) 0.4554(7) 0.6841(8) 0.064(3) Uani 1 1 d . . . . .
HF H 0.450918 0.460158 0.736743 0.076 Uiso 1 1 calc R U . . .
C86 C 0.5017(7) 0.5060(6) 0.6082(8) 0.059(3) Uani 1 1 d . . . . .
HG H 0.541542 0.550819 0.601089 0.071 Uiso 1 1 calc R U . . .
C87 C 0.4845(6) 0.4806(6) 0.5433(6) 0.053(3) Uani 1 1 d . . . . .
C88 C 0.4201(7) 0.4128(6) 0.5828(8) 0.059(3) Uani 1 1 d . . . . .
HH H 0.393708 0.383507 0.555315 0.071 Uiso 1 1 calc R U . . .
Fe2 Fe 0.36546(9) 0.50862(8) 0.62545(9) 0.0432(4) Uani 1 1 d . . . . .
C69 C 0.5745(7) -0.0770(6) 0.9481(6) 0.054(3) Uani 1 1 d . . . . .
HI H 0.596046 -0.111671 0.987791 0.065 Uiso 1 1 calc R U . . .
C70 C 0.5958(7) -0.0793(7) 0.8657(6) 0.059(3) Uani 1 1 d . . . . .
HJ H 0.634112 -0.115861 0.839869 0.071 Uiso 1 1 calc R U . . .
C71 C 0.5512(7) -0.0188(7) 0.8277(6) 0.054(3) Uani 1 1 d . . . . .
HK H 0.553149 -0.007414 0.771856 0.065 Uiso 1 1 calc R U . . .
C72 C 0.5024(6) 0.0227(6) 0.8870(6) 0.044(2) Uani 1 1 d . . . . .
HL H 0.467199 0.067699 0.877751 0.053 Uiso 1 1 calc R U . . .
C73 C 0.5155(5) -0.0147(6) 0.9627(5) 0.041(2) Uani 1 1 d . . . . .
C74 C 0.7696(7) 0.0397(7) 0.8728(9) 0.073(4) Uani 1 1 d . . . . .
HM H 0.800007 -0.004773 0.893499 0.088 Uiso 1 1 calc R U . . .
C75 C 0.7641(8) 0.0695(9) 0.7880(8) 0.078(4) Uani 1 1 d . . . . .
HN H 0.791913 0.048085 0.741626 0.094 Uiso 1 1 calc R U . . .
C76 C 0.7097(7) 0.1355(8) 0.7907(7) 0.068(3) Uani 1 1 d . . . . .
HO H 0.694582 0.166047 0.744892 0.082 Uiso 1 1 calc R U . . .
C77 C 0.6817(7) 0.1502(8) 0.8652(8) 0.076(4) Uani 1 1 d . . . . .
HP H 0.643733 0.191709 0.880932 0.091 Uiso 1 1 calc R U . . .
C78 C 0.7169(6) 0.0954(7) 0.9149(7) 0.055(3) Uani 1 1 d . . . . .
HQ H 0.707752 0.094318 0.970962 0.067 Uiso 1 1 calc R U . . .
Fe1 Fe 0.63842(9) 0.03094(10) 0.87306(8) 0.0511(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.529(11) . ?
C1 O1 1.267(8) . ?
C1 O2 1.245(8) . ?
C2 C3 1.357(12) . ?
C2 C7 1.384(13) . ?
C3 C4 1.385(13) . ?
C3 F4 1.345(11) . ?
C4 C5 1.353(15) . ?
C4 F3 1.365(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(14) . ?
C6 C7 1.389(13) . ?
C6 F2 1.315(11) . ?
C7 F1 1.362(10) . ?
C8 C9 1.526(12) . ?
C8 O3 1.245(8) . ?
C8 O4 1.260(9) . ?
C9 C10 1.380(13) . ?
C9 C14 1.376(12) . ?
C10 C11 1.370(13) . ?
C10 F5 1.342(10) . ?
C11 C12 1.409(14) . ?
C11 F6 1.305(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(15) . ?
C13 C14 1.372(14) . ?
C13 F7 1.336(11) . ?
C14 F8 1.348(11) . ?
C15 C16 1.472(12) . ?
C15 O5 1.260(8) . ?
C15 O6 1.257(9) . ?
C16 C17 1.397(12) . ?
C16 C21 1.394(12) . ?
C17 C18 1.396(15) . ?
C17 F9 1.333(11) . ?
C18 C19 1.377(16) . ?
C18 F10 1.350(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(15) . ?
C20 C21 1.375(14) . ?
C20 F11 1.345(12) . ?
C21 F12 1.350(10) . ?
C22 C23 1.495(9) . ?
C22 O7 1.262(8) . ?
C22 O8 1.270(8) . ?
C23 C24 1.365(11) . ?
C23 C28 1.381(11) . ?
C24 C25 1.402(10) . ?
C24 F13 1.348(9) . ?
C25 C26 1.368(12) . ?
C25 F14 1.342(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(12) . ?
C27 C28 1.374(11) . ?
C27 F15 1.340(9) . ?
C28 F16 1.358(9) . ?
C29 C30 1.514(10) . ?
C29 O9 1.279(8) . ?
C29 O10 1.240(8) . ?
C30 C31 1.316(12) . ?
C30 C35 1.378(14) . ?
C31 C32 1.409(14) . ?
C31 F17 1.353(11) . ?
C32 C33 1.374(17) . ?
C32 F18 1.364(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.361(17) . ?
C34 C35 1.397(14) . ?
C34 F19 1.333(14) . ?
C35 F20 1.355(12) . ?
C36 C37 1.487(12) . ?
C36 O11 1.261(8) . ?
C36 O12 1.273(9) . ?
C37 C38 1.383(13) . ?
C37 C42 1.381(11) . ?
C38 C39 1.368(14) . ?
C38 F21 1.364(10) . ?
C39 C40 1.365(13) . ?
C39 F22 1.353(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.354(13) . ?
C41 C42 1.384(13) . ?
C41 F23 1.342(9) . ?
C42 F24 1.342(10) . ?
C43 C44 1.494(9) . ?
C43 O13 1.269(8) . ?
C43 O14 1.261(8) . ?
C44 C45 1.381(12) . ?
C44 C49 1.321(13) . ?
C45 C46 1.367(11) . ?
C45 F28 1.343(11) . ?
C46 C47 1.337(15) . ?
C46 F27 1.364(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.367(17) . ?
C48 C49 1.411(14) . ?
C48 F26 1.329(14) . ?
C49 F25 1.378(12) . ?
C50 C51 1.469(11) . ?
C50 O15 1.263(8) . ?
C50 O16 1.265(9) . ?
C51 C52 1.397(11) . ?
C51 C56 1.417(11) . ?
C52 C53 1.354(12) . ?
C52 F32 1.361(9) . ?
C53 C54 1.381(11) . ?
C53 F31 1.365(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(11) . ?
C55 C56 1.369(12) . ?
C55 F30 1.336(9) . ?
C56 F29 1.343(9) . ?
C57 C59 1.426(9) . ?
C57 N1 1.135(8) . ?
C58 C59 1.414(9) . ?
C58 N2 1.127(8) . ?
C59 C60 1.412(9) . ?
C60 C61 1.412(9) . ?
C60 C62 1.427(9) . ?
C61 C64 1.354(9) . ?
C61 F33 1.351(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.348(9) . ?
C63 C65 1.430(9) . ?
C63 F34 1.344(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.415(9) . ?
C65 C66 1.411(8) . ?
C66 C67 1.425(9) . ?
C66 C68 1.420(9) . ?
C67 N3 1.141(8) . ?
C68 N4 1.130(8) . ?
N1 Rh1 2.213(5) . ?
N2 Rh2 2.188(6) . ?
N3 Rh3 2.192(5) . ?
N4 Rh4 2.212(6) . ?
O1 Rh1 2.033(5) . ?
O2 Rh1 2.048(5) 2_557 ?
O3 Rh1 2.035(6) . ?
O4 Rh1 2.045(5) 2_557 ?
O5 Rh2 2.033(5) . ?
O6 Rh2 2.044(6) 2_656 ?
O7 Rh2 2.043(4) . ?
O8 Rh2 2.037(4) 2_656 ?
O9 Rh3 2.042(5) . ?
O10 Rh3 2.028(5) 2_766 ?
O11 Rh3 2.030(5) . ?
O12 Rh3 2.033(5) 2_766 ?
O13 Rh4 2.040(4) . ?
O14 Rh4 2.034(4) 2_667 ?
O15 Rh4 2.029(5) . ?
O16 Rh4 2.021(5) 2_667 ?
Rh1 Rh1 2.4063(10) 2_557 ?
Rh2 Rh2 2.3940(10) 2_656 ?
Rh3 Rh3 2.4027(9) 2_766 ?
Rh4 Rh4 2.4041(10) 2_667 ?
C79 H 0.9500 . ?
C79 C80 1.398(14) . ?
C79 C83 1.398(14) . ?
C79 Fe2 2.063(10) . ?
C80 HA 0.9500 . ?
C80 C81 1.393(14) . ?
C80 Fe2 2.043(10) . ?
C81 HB 0.9500 . ?
C81 C82 1.413(15) . ?
C81 Fe2 2.050(10) . ?
C82 HC 0.9500 . ?
C82 C83 1.431(13) . ?
C82 Fe2 2.042(10) . ?
C83 HD 0.9500 . ?
C83 Fe2 2.076(11) . ?
C84 HE 0.9500 . ?
C84 C85 1.423(14) . ?
C84 C88 1.402(15) . ?
C84 Fe2 2.035(10) . ?
C85 HF 0.9500 . ?
C85 C86 1.397(15) . ?
C85 Fe2 2.028(11) . ?
C86 HG 0.9500 . ?
C86 C87 1.419(14) . ?
C86 Fe2 2.051(10) . ?
C87 C87 1.44(2) 2_666 ?
C87 C88 1.425(13) . ?
C87 Fe2 2.089(10) . ?
C88 HH 0.9500 . ?
C88 Fe2 2.023(10) . ?
C69 HI 0.9500 . ?
C69 C70 1.397(13) . ?
C69 C73 1.411(13) . ?
C69 Fe1 2.044(10) . ?
C70 HJ 0.9500 . ?
C70 C71 1.398(14) . ?
C70 Fe1 2.046(11) . ?
C71 HK 0.9500 . ?
C71 C72 1.416(14) . ?
C71 Fe1 2.066(9) . ?
C72 HL 0.9500 . ?
C72 C73 1.415(12) . ?
C72 Fe1 2.060(9) . ?
C73 C73 1.458(19) 2_657 ?
C73 Fe1 2.074(8) . ?
C74 HM 0.9500 . ?
C74 C75 1.495(17) . ?
C74 C78 1.433(16) . ?
C74 Fe1 2.053(10) . ?
C75 HN 0.9500 . ?
C75 C76 1.399(17) . ?
C75 Fe1 2.054(10) . ?
C76 HO 0.9500 . ?
C76 C77 1.333(15) . ?
C76 Fe1 2.075(11) . ?
C77 HP 0.9500 . ?
C77 C78 1.361(15) . ?
C77 Fe1 2.107(13) . ?
C78 HQ 0.9500 . ?
C78 Fe1 2.064(10) . ?

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
O1 C1 C2 113.4(6) . . ?
O2 C1 C2 117.9(6) . . ?
O2 C1 O1 128.8(7) . . ?
C3 C2 C1 120.9(8) . . ?
C3 C2 C7 116.2(8) . . ?
C7 C2 C1 122.3(8) . . ?
C2 C3 C4 120.9(10) . . ?
F4 C3 C2 119.2(8) . . ?
F4 C3 C4 119.9(9) . . ?
C5 C4 C3 123.3(10) . . ?
C5 C4 F3 118.3(9) . . ?
F3 C4 C3 118.4(11) . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117.2(9) . . ?
C6 C5 H5 121.4 . . ?
C7 C6 C5 118.5(10) . . ?
F2 C6 C5 118.9(9) . . ?
F2 C6 C7 122.6(9) . . ?
C2 C7 C6 123.7(9) . . ?
F1 C7 C2 119.8(8) . . ?
F1 C7 C6 116.4(9) . . ?
O3 C8 C9 115.6(6) . . ?
O3 C8 O4 128.5(8) . . ?
O4 C8 C9 115.9(6) . . ?
C10 C9 C8 121.0(8) . . ?
C14 C9 C8 120.7(8) . . ?
C14 C9 C10 118.3(10) . . ?
C11 C10 C9 121.5(9) . . ?
F5 C10 C9 119.1(9) . . ?
F5 C10 C11 119.4(9) . . ?
C10 C11 C12 119.6(10) . . ?
F6 C11 C10 119.5(10) . . ?
F6 C11 C12 121.0(10) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(10) . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 120.4(9) . . ?
F7 C13 C12 118.9(10) . . ?
F7 C13 C14 120.6(10) . . ?
C13 C14 C9 121.5(10) . . ?
F8 C14 C9 120.3(9) . . ?
F8 C14 C13 118.2(9) . . ?
O5 C15 C16 116.7(7) . . ?
O6 C15 C16 116.3(7) . . ?
O6 C15 O5 127.0(8) . . ?
C17 C16 C15 120.5(8) . . ?
C21 C16 C15 123.4(8) . . ?
C21 C16 C17 116.2(9) . . ?
C18 C17 C16 121.1(9) . . ?
F9 C17 C16 120.5(9) . . ?
F9 C17 C18 118.2(9) . . ?
C19 C18 C17 121.1(10) . . ?
F10 C18 C17 117.7(11) . . ?
F10 C18 C19 121.2(12) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 118.0(12) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 C21 121.6(11) . . ?
F11 C20 C19 120.0(12) . . ?
F11 C20 C21 118.4(11) . . ?
C20 C21 C16 121.9(10) . . ?
F12 C21 C16 118.8(9) . . ?
F12 C21 C20 119.2(9) . . ?
O7 C22 C23 117.0(6) . . ?
O7 C22 O8 126.0(6) . . ?
O8 C22 C23 117.1(6) . . ?
C24 C23 C22 120.6(7) . . ?
C24 C23 C28 116.4(6) . . ?
C28 C23 C22 123.0(7) . . ?
C23 C24 C25 121.7(7) . . ?
F13 C24 C23 121.5(6) . . ?
F13 C24 C25 116.7(8) . . ?
C26 C25 C24 121.3(8) . . ?
F14 C25 C24 118.5(8) . . ?
F14 C25 C26 120.2(7) . . ?
C25 C26 H26 121.5 . . ?
C25 C26 C27 117.0(7) . . ?
C27 C26 H26 121.5 . . ?
C28 C27 C26 121.0(8) . . ?
F15 C27 C26 119.6(7) . . ?
F15 C27 C28 119.4(8) . . ?
C27 C28 C23 122.3(8) . . ?
F16 C28 C23 121.2(6) . . ?
F16 C28 C27 116.3(7) . . ?
O9 C29 C30 115.2(6) . . ?
O10 C29 C30 116.9(6) . . ?
O10 C29 O9 127.9(7) . . ?
C31 C30 C29 120.0(9) . . ?
C31 C30 C35 117.2(8) . . ?
C35 C30 C29 122.8(8) . . ?
C30 C31 C32 122.1(10) . . ?
C30 C31 F17 118.9(9) . . ?
F17 C31 C32 118.9(10) . . ?
C33 C32 C31 121.7(11) . . ?
F18 C32 C31 116.7(13) . . ?
F18 C32 C33 121.6(11) . . ?
C32 C33 H33 122.1 . . ?
C34 C33 C32 115.9(11) . . ?
C34 C33 H33 122.1 . . ?
C33 C34 C35 121.8(13) . . ?
F19 C34 C33 118.0(11) . . ?
F19 C34 C35 120.2(13) . . ?
C30 C35 C34 121.3(11) . . ?
F20 C35 C30 120.7(8) . . ?
F20 C35 C34 118.0(11) . . ?
O11 C36 C37 116.6(6) . . ?
O11 C36 O12 126.5(8) . . ?
O12 C36 C37 116.9(6) . . ?
C38 C37 C36 120.8(7) . . ?
C42 C37 C36 123.7(8) . . ?
C42 C37 C38 115.5(9) . . ?
C39 C38 C37 122.5(9) . . ?
F21 C38 C37 118.6(9) . . ?
F21 C38 C39 118.9(9) . . ?
C40 C39 C38 120.7(9) . . ?
F22 C39 C38 117.5(9) . . ?
F22 C39 C40 121.8(10) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 C39 118.6(10) . . ?
C41 C40 H40 120.7 . . ?
C40 C41 C42 120.7(8) . . ?
F23 C41 C40 120.4(9) . . ?
F23 C41 C42 118.9(8) . . ?
C37 C42 C41 122.0(9) . . ?
F24 C42 C37 119.3(9) . . ?
F24 C42 C41 118.6(7) . . ?
O13 C43 C44 116.3(6) . . ?
O14 C43 C44 116.2(6) . . ?
O14 C43 O13 127.3(6) . . ?
C45 C44 C43 119.1(8) . . ?
C49 C44 C43 124.2(8) . . ?
C49 C44 C45 116.6(8) . . ?
C46 C45 C44 120.7(10) . . ?
F28 C45 C44 118.6(7) . . ?
F28 C45 C46 120.6(9) . . ?
C47 C46 C45 123.0(10) . . ?
C47 C46 F27 119.6(9) . . ?
F27 C46 C45 117.4(11) . . ?
C46 C47 H47 121.4 . . ?
C46 C47 C48 117.2(9) . . ?
C48 C47 H47 121.4 . . ?
C47 C48 C49 119.3(11) . . ?
F26 C48 C47 121.1(10) . . ?
F26 C48 C49 119.6(13) . . ?
C44 C49 C48 123.0(11) . . ?
C44 C49 F25 118.9(8) . . ?
F25 C49 C48 118.1(11) . . ?
O15 C50 C51 116.7(7) . . ?
O15 C50 O16 126.5(8) . . ?
O16 C50 C51 116.8(7) . . ?
C52 C51 C50 121.9(7) . . ?
C52 C51 C56 114.2(8) . . ?
C56 C51 C50 123.8(7) . . ?
C53 C52 C51 122.7(7) . . ?
C53 C52 F32 117.1(7) . . ?
F32 C52 C51 120.1(8) . . ?
C52 C53 C54 122.6(8) . . ?
C52 C53 F31 118.1(7) . . ?
F31 C53 C54 119.3(8) . . ?
C53 C54 H54 121.8 . . ?
C53 C54 C55 116.3(8) . . ?
C55 C54 H54 121.8 . . ?
C56 C55 C54 121.7(7) . . ?
F30 C55 C54 119.0(8) . . ?
F30 C55 C56 119.4(8) . . ?
C55 C56 C51 122.4(8) . . ?
F29 C56 C51 118.9(8) . . ?
F29 C56 C55 118.7(7) . . ?
N1 C57 C59 172.7(7) . . ?
N2 C58 C59 173.6(7) . . ?
C58 C59 C57 115.8(5) . . ?
C60 C59 C57 126.8(6) . . ?
C60 C59 C58 117.5(6) . . ?
C59 C60 C61 124.8(6) . . ?
C59 C60 C62 120.4(6) . . ?
C61 C60 C62 114.7(6) . . ?
C64 C61 C60 124.7(6) . . ?
F33 C61 C60 116.3(5) . . ?
F33 C61 C64 118.9(6) . . ?
C60 C62 H62 119.6 . . ?
C63 C62 C60 120.8(6) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 C65 124.1(6) . . ?
F34 C63 C62 118.5(6) . . ?
F34 C63 C65 117.3(5) . . ?
C61 C64 H64 119.6 . . ?
C61 C64 C65 120.7(6) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 C63 114.9(6) . . ?
C66 C65 C63 123.1(6) . . ?
C66 C65 C64 122.0(6) . . ?
C65 C66 C67 125.8(6) . . ?
C65 C66 C68 118.8(6) . . ?
C68 C66 C67 115.3(6) . . ?
N3 C67 C66 176.3(7) . . ?
N4 C68 C66 174.9(7) . . ?
C57 N1 Rh1 158.7(5) . . ?
C58 N2 Rh2 159.2(5) . . ?
C67 N3 Rh3 152.1(5) . . ?
C68 N4 Rh4 152.5(5) . . ?
C1 O1 Rh1 118.5(5) . . ?
C1 O2 Rh1 116.7(5) . 2_557 ?
C8 O3 Rh1 118.7(5) . . ?
C8 O4 Rh1 117.0(5) . 2_557 ?
C15 O5 Rh2 117.9(5) . . ?
C15 O6 Rh2 119.0(5) . 2_656 ?
C22 O7 Rh2 119.4(4) . . ?
C22 O8 Rh2 118.4(4) . 2_656 ?
C29 O9 Rh3 117.2(4) . . ?
C29 O10 Rh3 118.8(4) . 2_766 ?
C36 O11 Rh3 119.3(5) . . ?
C36 O12 Rh3 118.1(5) . 2_766 ?
C43 O13 Rh4 118.6(4) . . ?
C43 O14 Rh4 117.7(4) . 2_667 ?
C50 O15 Rh4 118.8(5) . . ?
C50 O16 Rh4 118.8(5) . 2_667 ?
N1 Rh1 Rh1 176.62(16) . 2_557 ?
O1 Rh1 N1 94.9(2) . . ?
O1 Rh1 O2 175.92(18) . 2_557 ?
O1 Rh1 O3 90.8(2) . . ?
O1 Rh1 O4 88.9(2) . 2_557 ?
O1 Rh1 Rh1 87.26(13) . 2_557 ?
O2 Rh1 N1 89.2(2) 2_557 . ?
O2 Rh1 Rh1 88.76(13) 2_557 2_557 ?
O3 Rh1 N1 89.8(2) . . ?
O3 Rh1 O2 90.0(2) . 2_557 ?
O3 Rh1 O4 175.77(18) . 2_557 ?
O3 Rh1 Rh1 87.50(13) . 2_557 ?
O4 Rh1 N1 94.4(2) 2_557 . ?
O4 Rh1 O2 90.0(2) 2_557 2_557 ?
O4 Rh1 Rh1 88.27(13) 2_557 2_557 ?
N2 Rh2 Rh2 178.72(16) . 2_656 ?
O5 Rh2 N2 90.4(2) . . ?
O5 Rh2 O6 175.78(18) . 2_656 ?
O5 Rh2 O7 90.5(2) . . ?
O5 Rh2 O8 88.0(2) . 2_656 ?
O5 Rh2 Rh2 88.78(13) . 2_656 ?
O6 Rh2 N2 93.5(2) 2_656 . ?
O6 Rh2 Rh2 87.22(14) 2_656 2_656 ?
O7 Rh2 N2 91.46(19) . . ?
O7 Rh2 O6 88.0(2) . 2_656 ?
O7 Rh2 Rh2 87.54(14) . 2_656 ?
O8 Rh2 N2 92.41(19) 2_656 . ?
O8 Rh2 O6 93.2(2) 2_656 2_656 ?
O8 Rh2 O7 175.88(19) 2_656 . ?
O8 Rh2 Rh2 88.58(13) 2_656 2_656 ?
N3 Rh3 Rh3 172.63(14) . 2_766 ?
O9 Rh3 N3 99.03(19) . . ?
O9 Rh3 Rh3 88.03(12) . 2_766 ?
O10 Rh3 N3 84.92(19) 2_766 . ?
O10 Rh3 O9 176.03(17) 2_766 . ?
O10 Rh3 O11 90.7(2) 2_766 . ?
O10 Rh3 O12 90.4(2) 2_766 2_766 ?
O10 Rh3 Rh3 88.04(13) 2_766 2_766 ?
O11 Rh3 N3 90.2(2) . . ?
O11 Rh3 O9 89.6(2) . . ?
O11 Rh3 O12 175.89(18) . 2_766 ?
O11 Rh3 Rh3 87.68(13) . 2_766 ?
O12 Rh3 N3 93.8(2) 2_766 . ?
O12 Rh3 O9 89.1(2) 2_766 . ?
O12 Rh3 Rh3 88.38(13) 2_766 2_766 ?
N4 Rh4 Rh4 174.34(13) . 2_667 ?
O13 Rh4 N4 87.11(19) . . ?
O13 Rh4 Rh4 87.42(13) . 2_667 ?
O14 Rh4 N4 96.72(19) 2_667 . ?
O14 Rh4 O13 176.16(18) 2_667 . ?
O14 Rh4 Rh4 88.74(13) 2_667 2_667 ?
O15 Rh4 N4 90.7(2) . . ?
O15 Rh4 O13 89.7(2) . . ?
O15 Rh4 O14 90.0(2) . 2_667 ?
O15 Rh4 Rh4 87.78(13) . 2_667 ?
O16 Rh4 N4 93.6(2) 2_667 . ?
O16 Rh4 O13 91.5(2) 2_667 . ?
O16 Rh4 O14 88.5(2) 2_667 2_667 ?
O16 Rh4 O15 175.57(19) 2_667 . ?
O16 Rh4 Rh4 88.03(14) 2_667 2_667 ?
C80 C79 H 125.2 . . ?
C80 C79 C83 109.6(9) . . ?
C80 C79 Fe2 69.4(6) . . ?
C83 C79 H 125.2 . . ?
C83 C79 Fe2 70.8(6) . . ?
Fe2 C79 H 126.3 . . ?
C79 C80 HA 125.8 . . ?
C79 C80 Fe2 70.9(6) . . ?
C81 C80 C79 108.4(10) . . ?
C81 C80 HA 125.8 . . ?
C81 C80 Fe2 70.4(6) . . ?
Fe2 C80 HA 124.6 . . ?
C80 C81 HB 126.2 . . ?
C80 C81 C82 107.5(10) . . ?
C80 C81 Fe2 69.8(6) . . ?
C82 C81 HB 126.2 . . ?
C82 C81 Fe2 69.5(6) . . ?
Fe2 C81 HB 126.0 . . ?
C81 C82 HC 125.8 . . ?
C81 C82 C83 108.4(9) . . ?
C81 C82 Fe2 70.1(6) . . ?
C83 C82 HC 125.8 . . ?
C83 C82 Fe2 70.9(6) . . ?
Fe2 C82 HC 124.7 . . ?
C79 C83 C82 106.1(10) . . ?
C79 C83 HD 127.0 . . ?
C79 C83 Fe2 69.8(6) . . ?
C82 C83 HD 127.0 . . ?
C82 C83 Fe2 68.4(6) . . ?
Fe2 C83 HD 126.4 . . ?
C85 C84 HE 126.4 . . ?
C85 C84 Fe2 69.2(6) . . ?
C88 C84 HE 126.4 . . ?
C88 C84 C85 107.1(10) . . ?
C88 C84 Fe2 69.3(6) . . ?
Fe2 C84 HE 126.6 . . ?
C84 C85 HF 126.2 . . ?
C84 C85 Fe2 69.7(6) . . ?
C86 C85 C84 107.6(11) . . ?
C86 C85 HF 126.2 . . ?
C86 C85 Fe2 70.8(6) . . ?
Fe2 C85 HF 124.8 . . ?
C85 C86 HG 124.9 . . ?
C85 C86 C87 110.1(9) . . ?
C85 C86 Fe2 69.1(6) . . ?
C87 C86 HG 124.9 . . ?
C87 C86 Fe2 71.4(6) . . ?
Fe2 C86 HG 126.1 . . ?
C86 C87 C87 128.4(11) . 2_666 ?
C86 C87 C88 105.2(10) . . ?
C86 C87 Fe2 68.5(6) . . ?
C87 C87 Fe2 122.9(10) 2_666 . ?
C88 C87 C87 126.0(12) . 2_666 ?
C88 C87 Fe2 67.2(6) . . ?
C84 C88 C87 109.9(9) . . ?
C84 C88 HH 125.0 . . ?
C84 C88 Fe2 70.3(6) . . ?
C87 C88 HH 125.0 . . ?
C87 C88 Fe2 72.2(6) . . ?
Fe2 C88 HH 124.0 . . ?
C79 Fe2 C83 39.5(4) . . ?
C79 Fe2 C87 128.4(4) . . ?
C80 Fe2 C79 39.8(4) . . ?
C80 Fe2 C81 39.8(4) . . ?
C80 Fe2 C83 67.3(5) . . ?
C80 Fe2 C86 153.8(5) . . ?
C80 Fe2 C87 163.5(4) . . ?
C81 Fe2 C79 66.8(4) . . ?
C81 Fe2 C83 68.0(4) . . ?
C81 Fe2 C86 120.9(4) . . ?
C81 Fe2 C87 156.3(4) . . ?
C82 Fe2 C79 66.8(4) . . ?
C82 Fe2 C80 67.3(5) . . ?
C82 Fe2 C81 40.4(4) . . ?
C82 Fe2 C83 40.7(4) . . ?
C82 Fe2 C86 110.1(4) . . ?
C82 Fe2 C87 122.8(4) . . ?
C83 Fe2 C87 110.8(4) . . ?
C84 Fe2 C79 120.0(4) . . ?
C84 Fe2 C80 106.1(5) . . ?
C84 Fe2 C81 123.5(5) . . ?
C84 Fe2 C82 161.4(5) . . ?
C84 Fe2 C83 154.8(4) . . ?
C84 Fe2 C86 67.7(4) . . ?
C84 Fe2 C87 68.3(4) . . ?
C85 Fe2 C79 153.6(5) . . ?
C85 Fe2 C80 118.4(5) . . ?
C85 Fe2 C81 106.2(5) . . ?
C85 Fe2 C82 125.3(4) . . ?
C85 Fe2 C83 163.9(4) . . ?
C85 Fe2 C84 41.0(4) . . ?
C85 Fe2 C86 40.0(4) . . ?
C85 Fe2 C87 68.2(5) . . ?
C86 Fe2 C79 165.4(5) . . ?
C86 Fe2 C83 128.9(4) . . ?
C86 Fe2 C87 40.1(4) . . ?
C88 Fe2 C79 109.6(4) . . ?
C88 Fe2 C80 125.3(4) . . ?
C88 Fe2 C81 160.9(5) . . ?
C88 Fe2 C82 157.5(5) . . ?
C88 Fe2 C83 122.2(4) . . ?
C88 Fe2 C84 40.4(4) . . ?
C88 Fe2 C85 68.3(5) . . ?
C88 Fe2 C86 67.3(4) . . ?
C88 Fe2 C87 40.5(4) . . ?
C70 C69 HI 125.7 . . ?
C70 C69 C73 108.6(9) . . ?
C70 C69 Fe1 70.1(6) . . ?
C73 C69 HI 125.7 . . ?
C73 C69 Fe1 71.1(5) . . ?
Fe1 C69 HI 124.7 . . ?
C69 C70 HJ 125.8 . . ?
C69 C70 C71 108.4(10) . . ?
C69 C70 Fe1 69.9(6) . . ?
C71 C70 HJ 125.8 . . ?
C71 C70 Fe1 70.9(6) . . ?
Fe1 C70 HJ 125.0 . . ?
C70 C71 HK 126.0 . . ?
C70 C71 C72 108.0(9) . . ?
C70 C71 Fe1 69.4(6) . . ?
C72 C71 HK 126.0 . . ?
C72 C71 Fe1 69.7(5) . . ?
Fe1 C71 HK 126.5 . . ?
C71 C72 HL 126.1 . . ?
C71 C72 Fe1 70.2(5) . . ?
C73 C72 C71 107.8(9) . . ?
C73 C72 HL 126.1 . . ?
C73 C72 Fe1 70.5(5) . . ?
Fe1 C72 HL 124.9 . . ?
C69 C73 C72 107.2(9) . . ?
C69 C73 C73 127.0(11) . 2_657 ?
C69 C73 Fe1 68.8(5) . . ?
C72 C73 C73 125.2(12) . 2_657 ?
C72 C73 Fe1 69.5(5) . . ?
C73 C73 Fe1 120.0(8) 2_657 . ?
C75 C74 HM 129.0 . . ?
C75 C74 Fe1 68.7(6) . . ?
C78 C74 HM 129.0 . . ?
C78 C74 C75 102.0(10) . . ?
C78 C74 Fe1 70.0(6) . . ?
Fe1 C74 HM 124.1 . . ?
C74 C75 HN 127.0 . . ?
C74 C75 Fe1 68.6(6) . . ?
C76 C75 C74 106.0(11) . . ?
C76 C75 HN 127.0 . . ?
C76 C75 Fe1 71.0(6) . . ?
Fe1 C75 HN 124.9 . . ?
C75 C76 HO 124.0 . . ?
C75 C76 Fe1 69.4(7) . . ?
C77 C76 C75 112.0(12) . . ?
C77 C76 HO 124.0 . . ?
C77 C76 Fe1 72.7(7) . . ?
Fe1 C76 HO 125.5 . . ?
C76 C77 HP 126.0 . . ?
C76 C77 C78 107.9(13) . . ?
C76 C77 Fe1 70.1(8) . . ?
C78 C77 HP 126.0 . . ?
C78 C77 Fe1 69.2(7) . . ?
Fe1 C77 HP 126.2 . . ?
C74 C78 HQ 123.9 . . ?
C74 C78 Fe1 69.2(6) . . ?
C77 C78 C74 112.1(11) . . ?
C77 C78 HQ 123.9 . . ?
C77 C78 Fe1 72.7(7) . . ?
Fe1 C78 HQ 125.7 . . ?
C69 Fe1 C70 40.0(4) . . ?
C69 Fe1 C71 66.9(4) . . ?
C69 Fe1 C72 67.3(4) . . ?
C69 Fe1 C73 40.1(4) . . ?
C69 Fe1 C74 110.2(5) . . ?
C69 Fe1 C75 136.4(6) . . ?
C69 Fe1 C76 175.5(5) . . ?
C69 Fe1 C77 146.7(5) . . ?
C69 Fe1 C78 118.2(4) . . ?
C70 Fe1 C71 39.7(4) . . ?
C70 Fe1 C72 67.3(4) . . ?
C70 Fe1 C73 67.2(4) . . ?
C70 Fe1 C74 115.1(5) . . ?
C70 Fe1 C75 111.0(5) . . ?
C70 Fe1 C76 136.4(4) . . ?
C70 Fe1 C77 172.7(5) . . ?
C70 Fe1 C78 148.1(5) . . ?
C71 Fe1 C73 67.1(4) . . ?
C71 Fe1 C76 111.8(4) . . ?
C71 Fe1 C77 134.3(5) . . ?
C72 Fe1 C71 40.1(4) . . ?
C72 Fe1 C73 40.0(3) . . ?
C72 Fe1 C76 114.8(5) . . ?
C72 Fe1 C77 110.7(5) . . ?
C72 Fe1 C78 134.4(4) . . ?
C73 Fe1 C76 144.0(5) . . ?
C73 Fe1 C77 116.2(4) . . ?
C74 Fe1 C71 145.3(5) . . ?
C74 Fe1 C72 173.5(5) . . ?
C74 Fe1 C73 134.3(5) . . ?
C74 Fe1 C75 42.7(5) . . ?
C74 Fe1 C76 68.1(5) . . ?
C74 Fe1 C77 67.7(5) . . ?
C74 Fe1 C78 40.7(4) . . ?
C75 Fe1 C71 114.0(5) . . ?
C75 Fe1 C72 143.1(5) . . ?
C75 Fe1 C73 176.1(5) . . ?
C75 Fe1 C76 39.6(5) . . ?
C75 Fe1 C77 65.9(5) . . ?
C75 Fe1 C78 67.1(5) . . ?
C76 Fe1 C77 37.1(4) . . ?
C78 Fe1 C71 172.0(5) . . ?
C78 Fe1 C73 112.4(4) . . ?
C78 Fe1 C76 63.5(4) . . ?
C78 Fe1 C77 38.1(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
C1 C2 C3 C4 -174.3(9) . . . . ?
C1 C2 C3 F4 7.5(13) . . . . ?
C1 C2 C7 C6 172.9(8) . . . . ?
C1 C2 C7 F1 -4.9(13) . . . . ?
C2 C1 O1 Rh1 178.8(5) . . . . ?
C2 C1 O2 Rh1 -179.9(6) . . . 2_557 ?
C2 C3 C4 C5 2.0(16) . . . . ?
C2 C3 C4 F3 179.3(9) . . . . ?
C3 C2 C7 C6 1.2(14) . . . . ?
C3 C2 C7 F1 -176.7(8) . . . . ?
C3 C4 C5 C6 -0.2(16) . . . . ?
C4 C5 C6 C7 -1.1(14) . . . . ?
C4 C5 C6 F2 176.5(9) . . . . ?
C5 C6 C7 C2 0.6(14) . . . . ?
C5 C6 C7 F1 178.6(8) . . . . ?
C7 C2 C3 C4 -2.4(14) . . . . ?
C7 C2 C3 F4 179.4(8) . . . . ?
C8 C9 C10 C11 -177.2(7) . . . . ?
C8 C9 C10 F5 2.9(11) . . . . ?
C8 C9 C14 C13 178.0(7) . . . . ?
C8 C9 C14 F8 -0.8(11) . . . . ?
C9 C8 O3 Rh1 -178.9(5) . . . . ?
C9 C8 O4 Rh1 178.7(5) . . . 2_557 ?
C9 C10 C11 C12 -1.1(12) . . . . ?
C9 C10 C11 F6 179.0(7) . . . . ?
C10 C9 C14 C13 -0.6(12) . . . . ?
C10 C9 C14 F8 -179.5(7) . . . . ?
C10 C11 C12 C13 -0.1(13) . . . . ?
C11 C12 C13 C14 0.9(13) . . . . ?
C11 C12 C13 F7 -178.5(8) . . . . ?
C12 C13 C14 C9 -0.5(13) . . . . ?
C12 C13 C14 F8 178.3(8) . . . . ?
C14 C9 C10 C11 1.4(12) . . . . ?
C14 C9 C10 F5 -178.5(7) . . . . ?
C15 C16 C17 C18 178.9(8) . . . . ?
C15 C16 C17 F9 3.8(12) . . . . ?
C15 C16 C21 C20 178.3(8) . . . . ?
C15 C16 C21 F12 -0.8(12) . . . . ?
C16 C15 O5 Rh2 175.7(5) . . . . ?
C16 C15 O6 Rh2 -177.3(5) . . . 2_656 ?
C16 C17 C18 C19 3.8(14) . . . . ?
C16 C17 C18 F10 -176.8(8) . . . . ?
C17 C16 C21 C20 -2.4(12) . . . . ?
C17 C16 C21 F12 178.5(7) . . . . ?
C17 C18 C19 C20 -4.2(15) . . . . ?
C18 C19 C20 C21 1.4(15) . . . . ?
C18 C19 C20 F11 -178.1(9) . . . . ?
C19 C20 C21 C16 2.0(15) . . . . ?
C19 C20 C21 F12 -179.0(9) . . . . ?
C21 C16 C17 C18 -0.4(12) . . . . ?
C21 C16 C17 F9 -175.5(7) . . . . ?
C22 C23 C24 C25 -175.0(8) . . . . ?
C22 C23 C24 F13 2.1(13) . . . . ?
C22 C23 C28 C27 172.7(8) . . . . ?
C22 C23 C28 F16 -2.1(13) . . . . ?
C23 C22 O7 Rh2 -175.8(5) . . . . ?
C23 C22 O8 Rh2 177.5(5) . . . 2_656 ?
C23 C24 C25 C26 -1.0(14) . . . . ?
C23 C24 C25 F14 178.1(8) . . . . ?
C24 C23 C28 C27 -7.4(13) . . . . ?
C24 C23 C28 F16 177.9(8) . . . . ?
C24 C25 C26 C27 -1.0(14) . . . . ?
C25 C26 C27 C28 -1.3(14) . . . . ?
C25 C26 C27 F15 178.2(8) . . . . ?
C26 C27 C28 C23 5.7(14) . . . . ?
C26 C27 C28 F16 -179.3(8) . . . . ?
C28 C23 C24 C25 5.0(13) . . . . ?
C28 C23 C24 F13 -177.9(8) . . . . ?
C29 C30 C31 C32 178.4(8) . . . . ?
C29 C30 C31 F17 2.4(12) . . . . ?
C29 C30 C35 C34 -179.4(8) . . . . ?
C29 C30 C35 F20 1.0(12) . . . . ?
C30 C29 O9 Rh3 179.1(6) . . . . ?
C30 C29 O10 Rh3 -178.5(6) . . . 2_766 ?
C30 C31 C32 C33 3.1(15) . . . . ?
C30 C31 C32 F18 -178.2(9) . . . . ?
C31 C30 C35 C34 2.1(13) . . . . ?
C31 C30 C35 F20 -177.5(8) . . . . ?
C31 C32 C33 C34 -1.9(16) . . . . ?
C32 C33 C34 C35 1.0(17) . . . . ?
C32 C33 C34 F19 180.0(9) . . . . ?
C33 C34 C35 C30 -1.1(16) . . . . ?
C33 C34 C35 F20 178.4(10) . . . . ?
C35 C30 C31 C32 -3.0(13) . . . . ?
C35 C30 C31 F17 -179.1(7) . . . . ?
C36 C37 C38 C39 178.0(8) . . . . ?
C36 C37 C38 F21 -0.9(12) . . . . ?
C36 C37 C42 C41 -178.3(7) . . . . ?
C36 C37 C42 F24 0.5(11) . . . . ?
C37 C36 O11 Rh3 178.6(5) . . . . ?
C37 C36 O12 Rh3 -177.3(5) . . . 2_766 ?
C37 C38 C39 C40 2.1(15) . . . . ?
C37 C38 C39 F22 -179.9(9) . . . . ?
C38 C37 C42 C41 0.8(11) . . . . ?
C38 C37 C42 F24 179.5(7) . . . . ?
C38 C39 C40 C41 -2.7(14) . . . . ?
C39 C40 C41 C42 2.4(13) . . . . ?
C39 C40 C41 F23 -178.2(8) . . . . ?
C40 C41 C42 C37 -1.5(12) . . . . ?
C40 C41 C42 F24 179.7(7) . . . . ?
C42 C37 C38 C39 -1.1(13) . . . . ?
C42 C37 C38 F21 180.0(8) . . . . ?
C43 C44 C45 C46 -177.7(8) . . . . ?
C43 C44 C45 F28 -1.8(12) . . . . ?
C43 C44 C49 C48 177.8(9) . . . . ?
C43 C44 C49 F25 -1.4(15) . . . . ?
C44 C43 O13 Rh4 -169.5(6) . . . . ?
C44 C43 O14 Rh4 169.3(6) . . . 2_667 ?
C44 C45 C46 C47 -1.6(15) . . . . ?
C44 C45 C46 F27 178.2(8) . . . . ?
C45 C44 C49 C48 2.0(15) . . . . ?
C45 C44 C49 F25 -177.3(9) . . . . ?
C45 C46 C47 C48 4.3(16) . . . . ?
C46 C47 C48 C49 -3.8(16) . . . . ?
C46 C47 C48 F26 175.9(10) . . . . ?
C47 C48 C49 C44 0.7(18) . . . . ?
C47 C48 C49 F25 180.0(10) . . . . ?
C49 C44 C45 C46 -1.6(13) . . . . ?
C49 C44 C45 F28 174.3(9) . . . . ?
C50 C51 C52 C53 -178.2(7) . . . . ?
C50 C51 C52 F32 1.2(11) . . . . ?
C50 C51 C56 C55 176.0(7) . . . . ?
C50 C51 C56 F29 -5.5(11) . . . . ?
C51 C50 O15 Rh4 -175.4(4) . . . . ?
C51 C50 O16 Rh4 173.6(4) . . . 2_667 ?
C51 C52 C53 C54 2.8(12) . . . . ?
C51 C52 C53 F31 -177.2(7) . . . . ?
C52 C51 C56 C55 -1.2(11) . . . . ?
C52 C51 C56 F29 177.3(6) . . . . ?
C52 C53 C54 C55 -2.4(12) . . . . ?
C53 C54 C55 C56 0.2(11) . . . . ?
C53 C54 C55 F30 -179.0(7) . . . . ?
C54 C55 C56 C51 1.6(12) . . . . ?
C54 C55 C56 F29 -176.9(7) . . . . ?
C56 C51 C52 C53 -0.9(11) . . . . ?
C56 C51 C52 F32 178.5(6) . . . . ?
C57 C59 C60 C61 8.8(13) . . . . ?
C57 C59 C60 C62 -172.8(8) . . . . ?
C58 C59 C60 C61 -171.8(8) . . . . ?
C58 C59 C60 C62 6.5(12) . . . . ?
C59 C60 C61 C64 178.2(8) . . . . ?
C59 C60 C61 F33 1.2(12) . . . . ?
C59 C60 C62 C63 -178.5(8) . . . . ?
C60 C61 C64 C65 1.2(13) . . . . ?
C60 C62 C63 C65 -0.8(13) . . . . ?
C60 C62 C63 F34 -177.9(7) . . . . ?
C61 C60 C62 C63 0.0(12) . . . . ?
C61 C64 C65 C63 -1.8(12) . . . . ?
C61 C64 C65 C66 178.5(8) . . . . ?
C62 C60 C61 C64 -0.3(12) . . . . ?
C62 C60 C61 F33 -177.2(7) . . . . ?
C62 C63 C65 C64 1.7(12) . . . . ?
C62 C63 C65 C66 -178.6(8) . . . . ?
C63 C65 C66 C67 -2.7(13) . . . . ?
C63 C65 C66 C68 176.3(8) . . . . ?
C64 C65 C66 C67 177.0(8) . . . . ?
C64 C65 C66 C68 -4.0(12) . . . . ?
F2 C6 C7 C2 -176.9(8) . . . . ?
F2 C6 C7 F1 1.1(13) . . . . ?
F3 C4 C5 C6 -177.4(9) . . . . ?
F4 C3 C4 C5 -179.8(10) . . . . ?
F4 C3 C4 F3 -2.5(14) . . . . ?
F5 C10 C11 C12 178.9(7) . . . . ?
F5 C10 C11 F6 -1.1(12) . . . . ?
F6 C11 C12 C13 179.8(8) . . . . ?
F7 C13 C14 C9 178.9(8) . . . . ?
F7 C13 C14 F8 -2.3(12) . . . . ?
F9 C17 C18 C19 179.0(9) . . . . ?
F9 C17 C18 F10 -1.6(13) . . . . ?
F10 C18 C19 C20 176.4(9) . . . . ?
F11 C20 C21 C16 -178.5(8) . . . . ?
F11 C20 C21 F12 0.5(13) . . . . ?
F13 C24 C25 C26 -178.2(8) . . . . ?
F13 C24 C25 F14 0.8(12) . . . . ?
F14 C25 C26 C27 179.9(8) . . . . ?
F15 C27 C28 C23 -173.8(8) . . . . ?
F15 C27 C28 F16 1.2(13) . . . . ?
F17 C31 C32 C33 179.1(10) . . . . ?
F17 C31 C32 F18 -2.2(13) . . . . ?
F18 C32 C33 C34 179.5(10) . . . . ?
F19 C34 C35 C30 179.9(9) . . . . ?
F19 C34 C35 F20 -0.6(14) . . . . ?
F21 C38 C39 C40 -178.9(9) . . . . ?
F21 C38 C39 F22 -0.9(14) . . . . ?
F22 C39 C40 C41 179.4(9) . . . . ?
F23 C41 C42 C37 179.1(7) . . . . ?
F23 C41 C42 F24 0.3(11) . . . . ?
F26 C48 C49 C44 -179.0(11) . . . . ?
F26 C48 C49 F25 0.3(17) . . . . ?
F27 C46 C47 C48 -175.5(9) . . . . ?
F28 C45 C46 C47 -177.4(9) . . . . ?
F28 C45 C46 F27 2.4(14) . . . . ?
F30 C55 C56 C51 -179.2(7) . . . . ?
F30 C55 C56 F29 2.3(11) . . . . ?
F31 C53 C54 C55 177.6(7) . . . . ?
F32 C52 C53 C54 -176.6(7) . . . . ?
F32 C52 C53 F31 3.4(10) . . . . ?
F33 C61 C64 C65 178.1(7) . . . . ?
F34 C63 C65 C64 178.8(7) . . . . ?
F34 C63 C65 C66 -1.5(12) . . . . ?
O1 C1 C2 C3 62.0(12) . . . . ?
O1 C1 C2 C7 -109.4(9) . . . . ?
O1 C1 O2 Rh1 -1.3(13) . . . 2_557 ?
O2 C1 C2 C3 -119.2(10) . . . . ?
O2 C1 C2 C7 69.4(12) . . . . ?
O2 C1 O1 Rh1 0.2(13) . . . . ?
O3 C8 C9 C10 97.5(9) . . . . ?
O3 C8 C9 C14 -81.1(9) . . . . ?
O3 C8 O4 Rh1 1.3(11) . . . 2_557 ?
O4 C8 C9 C10 -80.3(9) . . . . ?
O4 C8 C9 C14 101.1(9) . . . . ?
O4 C8 O3 Rh1 -1.5(11) . . . . ?
O5 C15 C16 C17 -127.2(8) . . . . ?
O5 C15 C16 C21 52.1(10) . . . . ?
O5 C15 O6 Rh2 1.8(9) . . . 2_656 ?
O6 C15 C16 C17 52.0(10) . . . . ?
O6 C15 C16 C21 -128.7(8) . . . . ?
O6 C15 O5 Rh2 -3.4(9) . . . . ?
O7 C22 C23 C24 36.6(12) . . . . ?
O7 C22 C23 C28 -143.5(8) . . . . ?
O7 C22 O8 Rh2 -2.8(11) . . . 2_656 ?
O8 C22 C23 C24 -143.6(8) . . . . ?
O8 C22 C23 C28 36.3(12) . . . . ?
O8 C22 O7 Rh2 4.4(11) . . . . ?
O9 C29 C30 C31 -86.5(10) . . . . ?
O9 C29 C30 C35 95.0(10) . . . . ?
O9 C29 O10 Rh3 1.4(13) . . . 2_766 ?
O10 C29 C30 C31 93.4(10) . . . . ?
O10 C29 C30 C35 -85.1(10) . . . . ?
O10 C29 O9 Rh3 -0.8(12) . . . . ?
O11 C36 C37 C38 -62.6(10) . . . . ?
O11 C36 C37 C42 116.4(8) . . . . ?
O11 C36 O12 Rh3 4.0(10) . . . 2_766 ?
O12 C36 C37 C38 118.5(8) . . . . ?
O12 C36 C37 C42 -62.5(10) . . . . ?
O12 C36 O11 Rh3 -2.6(10) . . . . ?
O13 C43 C44 C45 105.4(9) . . . . ?
O13 C43 C44 C49 -70.4(12) . . . . ?
O13 C43 O14 Rh4 -6.2(11) . . . 2_667 ?
O14 C43 C44 C45 -70.7(10) . . . . ?
O14 C43 C44 C49 113.6(10) . . . . ?
O14 C43 O13 Rh4 6.1(11) . . . . ?
O15 C50 C51 C52 147.5(7) . . . . ?
O15 C50 C51 C56 -29.5(10) . . . . ?
O15 C50 O16 Rh4 -3.9(9) . . . 2_667 ?
O16 C50 C51 C52 -30.3(10) . . . . ?
O16 C50 C51 C56 152.7(7) . . . . ?
O16 C50 O15 Rh4 2.2(9) . . . . ?
C79 C80 C81 C82 -1.4(12) . . . . ?
C79 C80 C81 Fe2 -60.9(7) . . . . ?
C80 C79 C83 C82 -0.4(11) . . . . ?
C80 C79 C83 Fe2 58.6(7) . . . . ?
C80 C81 C82 C83 1.2(12) . . . . ?
C80 C81 C82 Fe2 -59.7(8) . . . . ?
C81 C82 C83 C79 -0.5(11) . . . . ?
C81 C82 C83 Fe2 -60.4(7) . . . . ?
C83 C79 C80 C81 1.2(12) . . . . ?
C83 C79 C80 Fe2 -59.5(7) . . . . ?
C84 C85 C86 C87 0.6(12) . . . . ?
C84 C85 C86 Fe2 60.4(7) . . . . ?
C85 C84 C88 C87 2.5(12) . . . . ?
C85 C84 C88 Fe2 -59.2(7) . . . . ?
C85 C86 C87 C87 174.1(13) . . . 2_666 ?
C85 C86 C87 C88 0.9(12) . . . . ?
C85 C86 C87 Fe2 58.4(7) . . . . ?
C86 C87 C88 C84 -2.1(12) . . . . ?
C86 C87 C88 Fe2 58.3(7) . . . . ?
C87 C87 C88 C84 -175.5(12) 2_666 . . . ?
C87 C87 C88 Fe2 -115.1(13) 2_666 . . . ?
C88 C84 C85 C86 -1.9(12) . . . . ?
C88 C84 C85 Fe2 59.2(7) . . . . ?
Fe2 C79 C80 C81 60.6(7) . . . . ?
Fe2 C79 C83 C82 -59.0(7) . . . . ?
Fe2 C80 C81 C82 59.5(7) . . . . ?
Fe2 C81 C82 C83 60.9(7) . . . . ?
Fe2 C82 C83 C79 59.9(7) . . . . ?
Fe2 C84 C85 C86 -61.1(7) . . . . ?
Fe2 C84 C88 C87 61.7(7) . . . . ?
Fe2 C85 C86 C87 -59.8(7) . . . . ?
Fe2 C86 C87 C87 115.7(14) . . . 2_666 ?
Fe2 C86 C87 C88 -57.5(7) . . . . ?
Fe2 C87 C88 C84 -60.4(8) . . . . ?
C69 C70 C71 C72 0.9(11) . . . . ?
C69 C70 C71 Fe1 60.1(7) . . . . ?
C70 C69 C73 C72 -1.3(11) . . . . ?
C70 C69 C73 C73 -172.7(10) . . . 2_657 ?
C70 C69 C73 Fe1 -60.4(7) . . . . ?
C70 C71 C72 C73 -1.7(10) . . . . ?
C70 C71 C72 Fe1 59.0(7) . . . . ?
C71 C72 C73 C69 1.8(10) . . . . ?
C71 C72 C73 C73 173.4(10) . . . 2_657 ?
C71 C72 C73 Fe1 60.5(6) . . . . ?
C73 C69 C70 C71 0.2(11) . . . . ?
C73 C69 C70 Fe1 61.0(7) . . . . ?
C74 C75 C76 C77 0.3(12) . . . . ?
C74 C75 C76 Fe1 -60.1(7) . . . . ?
C75 C74 C78 C77 1.6(11) . . . . ?
C75 C74 C78 Fe1 61.8(6) . . . . ?
C75 C76 C77 C78 0.7(12) . . . . ?
C75 C76 C77 Fe1 -58.4(8) . . . . ?
C76 C77 C78 C74 -1.5(12) . . . . ?
C76 C77 C78 Fe1 -59.7(8) . . . . ?
C78 C74 C75 C76 -1.1(11) . . . . ?
C78 C74 C75 Fe1 -62.8(7) . . . . ?
Fe1 C69 C70 C71 -60.8(7) . . . . ?
Fe1 C69 C73 C72 59.1(6) . . . . ?
Fe1 C69 C73 C73 -112.3(11) . . . 2_657 ?
Fe1 C70 C71 C72 -59.2(6) . . . . ?
Fe1 C71 C72 C73 -60.7(6) . . . . ?
Fe1 C72 C73 C69 -58.7(6) . . . . ?
Fe1 C72 C73 C73 112.9(11) . . . 2_657 ?
Fe1 C74 C75 C76 61.6(7) . . . . ?
Fe1 C74 C78 C77 -60.2(8) . . . . ?
Fe1 C75 C76 C77 60.4(8) . . . . ?
Fe1 C76 C77 C78 59.1(7) . . . . ?
Fe1 C77 C78 C74 58.2(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.722
_oxdiff_exptl_absorpt_empirical_full_min 0.520

# start Validation Reply Form
_vrf_PLAT971_Rh2356F4_TCNQF2_Bifc 
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From O16             3.07 eA-3  
RESPONSE:  Such residual density may be related to  insufficiency absorption correction. However, this crystal size is too small. Despite several attempts, we have not been able to obtain larger crystals.
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# end Validation Reply Form
