# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_jm256
_database_code_depnum_ccdc_archive 'CCDC 2051733'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_audit_creation_date             2020-05-26
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6115)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H72 Fe2 O4 P4 Ru, 2(F6 P)'
_chemical_formula_sum            'C48 H72 F12 Fe2 O4 P6 Ru'
_chemical_formula_weight         1339.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H72 F12 Fe2 O4 P6 Ru1'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0919(2)
_cell_length_b                   14.4515(2)
_cell_length_c                   40.1739(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.7650(10)
_cell_angle_gamma                90
_cell_volume                     5852.26(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33967
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      32.2320
_cell_measurement_theta_min      3.3566
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -20 -11 0.1251
-3 20 9 0.1774
10 6 35 0.1749
-11 -3 -34 0.2162
-10 13 -13 0.2011
3 7 -52 0.1141
7 -1 -51 0.1133
-7 3 49 0.1483
9 8 -40 0.1492
-12 6 27 0.1101
-7 -12 40 0.1427
8 -4 -47 0.1158
-5 -3 53 0.1296
0 -20 13 0.1014

_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.249
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.1291 -19.9677 -10.8077 0.3240 -0.3831 0.8748
-3.1249 19.9518 8.7988 -0.2769 0.3339 -0.9168
9.9017 6.1717 35.0134 -0.7778 0.5993 0.1933
-10.9190 -3.1867 -34.0501 0.7493 -0.5790 -0.3531
-10.0429 12.8375 -13.1965 0.2469 -0.1696 -0.9366
3.0236 6.9682 -51.8920 0.8021 0.5430 -0.2160
7.0629 -0.9693 -50.7842 0.7981 0.5509 0.2672
-7.0720 2.9649 48.7746 -0.7796 -0.4902 -0.3499
8.9920 8.0625 -39.8454 0.5112 0.8652 -0.0045
-12.0521 5.8676 26.7359 -0.3611 -0.6131 -0.6930
-6.9717 -12.0319 39.9004 -0.5046 -0.8595 0.2456
8.0736 -3.9480 -46.7587 0.7404 0.5127 0.4322
-5.0453 -2.9976 52.8347 -0.8259 -0.5523 -0.0241
0.1002 -19.9644 13.1114 -0.0642 -0.5820 0.8197

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            79434
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.463
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_temperature      123.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5096
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00  15.00   0.50   25.00    --  -19.91 -77.00 -60.00  232
  2  ω    -96.00  11.00   0.50   25.00    --  -19.91 -57.00  30.00  214
  3  ω   -101.00  15.00   0.50   25.00    --  -19.91 -77.00-180.00  232
  4  ω     53.00 111.00   0.50   25.00    --   21.47-178.00 -60.00  116
  5  ω     57.00 101.00   0.50   25.00    --   21.47 178.00-150.00   88
  6  ω     53.00 111.00   0.50   25.00    --   21.47-178.00  90.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0123544000
_diffrn_orient_matrix_UB_12      -0.0081934000
_diffrn_orient_matrix_UB_13      -0.0172765000
_diffrn_orient_matrix_UB_21      0.0561909000
_diffrn_orient_matrix_UB_22      0.0271010000
_diffrn_orient_matrix_UB_23      -0.0035503000
_diffrn_orient_matrix_UB_31      0.0404990000
_diffrn_orient_matrix_UB_32      -0.0401066000
_diffrn_orient_matrix_UB_33      0.0011364000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16675
_reflns_number_total             19438
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         19438
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.126
_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)+(0.0342P)²+4.8390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P6-F7 \\sim P6-F8 \\sim P6-F12 \\sim P6-F9 \\sim P6-F10 \\sim P6-F11
 with sigma of 0.02
 F7-F8 \\sim F7-F10 \\sim F9-F8 \\sim F9-F10 \\sim F11-F7 \\sim F11-F8 \\sim
F11-F9 \\sim F11-F10 \\sim F12-F7
 \\sim F12-F8 \\sim F12-F9 \\sim F12-F10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P6 \\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F12: within 2.5A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 2.5A
P6 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18: within 2.5A
with sigma of 0.02 and sigma for terminal atoms of 0.02 within 2.5A
4. Others
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Fixed Sof: H8A(0.56459) H8B(0.43541) C9A(0.43541) H9AA(0.43541) H9AB(0.43541)
 H9AC(0.43541) C10(0.56459) H10A(0.56459) H10B(0.56459) H10C(0.56459)
5.a Ternary CH refined with riding coordinates:
 C8(H8A), C8(H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C34(H34), C31(H31), C5(H5), C6(H6), C2(H2), C3(H3)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C),
 C44(H44A,H44B,H44C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C41(H41A,H41B,
 H41C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C9(H9A,
 H9B,H9C), C9A(H9AA,H9AB,H9AC), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.74973(2) 0.37718(2) 0.32227(2) 0.01733(4) Uani 1 1 d . . . . .
Fe1 Fe 0.57453(3) 0.21762(2) 0.39386(2) 0.01844(6) Uani 1 1 d . . . . .
Fe2 Fe 0.93780(3) 0.62492(2) 0.35475(2) 0.01841(5) Uani 1 1 d . . . . .
P1 P 0.69033(5) 0.33411(3) 0.37670(2) 0.01898(9) Uani 1 1 d . . . . .
P4 P 0.89842(5) 0.35716(3) 0.37248(2) 0.02139(9) Uani 1 1 d . . . . .
P3 P 0.83234(5) 0.49403(3) 0.35902(2) 0.01878(9) Uani 1 1 d . . . . .
P2 P 0.62444(5) 0.46944(3) 0.36164(2) 0.02106(9) Uani 1 1 d . . . . .
O2 O 0.37180(16) 0.26701(13) 0.34243(4) 0.0381(4) Uani 1 1 d . . . . .
O1 O 0.70441(18) 0.09339(10) 0.34819(4) 0.0343(3) Uani 1 1 d . . . . .
O4 O 0.86518(19) 0.63401(11) 0.28365(4) 0.0377(4) Uani 1 1 d . . . . .
O3 O 1.19164(19) 0.53133(14) 0.34678(6) 0.0512(5) Uani 1 1 d . . . . .
C15 C 0.61514(19) 0.25939(13) 0.44389(5) 0.0215(3) Uani 1 1 d . . . . .
H15 H 0.669040 0.310509 0.450720 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4758(2) 0.26464(14) 0.43638(5) 0.0242(4) Uani 1 1 d . . . . .
C13 C 0.43393(19) 0.17051(15) 0.42746(5) 0.0254(4) Uani 1 1 d . . . . .
C12 C 0.55036(19) 0.11472(13) 0.42940(5) 0.0233(4) Uani 1 1 d . . . . .
H12 H 0.552492 0.050511 0.424389 0.028 Uiso 1 1 calc R U . . .
C11 C 0.66271(18) 0.16816(13) 0.43985(4) 0.0206(3) Uani 1 1 d . . . . .
C24 C 0.4002(2) 0.35552(17) 0.44260(6) 0.0355(5) Uani 1 1 d . . . . .
C27 C 0.4977(3) 0.43057(17) 0.45524(7) 0.0454(6) Uani 1 1 d . . . . .
H27A H 0.563541 0.441616 0.438531 0.068 Uiso 1 1 calc R U . . .
H27B H 0.542786 0.410091 0.476110 0.068 Uiso 1 1 calc R U . . .
H27C H 0.449120 0.487951 0.459162 0.068 Uiso 1 1 calc R U . . .
C26 C 0.3265(3) 0.39512(19) 0.41137(6) 0.0424(6) Uani 1 1 d . . . . .
H26A H 0.259061 0.350865 0.403137 0.064 Uiso 1 1 calc R U . . .
H26B H 0.389853 0.406209 0.394067 0.064 Uiso 1 1 calc R U . . .
H26C H 0.283691 0.453541 0.417017 0.064 Uiso 1 1 calc R U . . .
C25 C 0.3027(3) 0.3389(2) 0.47032(7) 0.0531(8) Uani 1 1 d . . . . .
H25A H 0.350458 0.312172 0.489847 0.080 Uiso 1 1 calc R U . . .
H25B H 0.232940 0.296137 0.462267 0.080 Uiso 1 1 calc R U . . .
H25C H 0.262626 0.397862 0.476495 0.080 Uiso 1 1 calc R U . . .
C20 C 0.2998(2) 0.1220(2) 0.42162(6) 0.0409(6) Uani 1 1 d . . . . .
C21 C 0.2631(3) 0.0890(2) 0.45665(7) 0.0531(8) Uani 1 1 d . . . . .
H21A H 0.255678 0.142659 0.471357 0.080 Uiso 1 1 calc R U . . .
H21B H 0.332259 0.047337 0.465815 0.080 Uiso 1 1 calc R U . . .
H21C H 0.178108 0.056123 0.454957 0.080 Uiso 1 1 calc R U . . .
C23 C 0.1870(2) 0.1812(3) 0.40614(8) 0.0583(9) Uani 1 1 d . . . . .
H23A H 0.211409 0.203413 0.384213 0.087 Uiso 1 1 calc R U . . .
H23B H 0.171353 0.234245 0.420644 0.087 Uiso 1 1 calc R U . . .
H23C H 0.106015 0.143915 0.403659 0.087 Uiso 1 1 calc R U . . .
C22 C 0.3132(3) 0.0375(2) 0.39961(8) 0.0601(9) Uani 1 1 d . . . . .
H22A H 0.377754 -0.005375 0.410138 0.090 Uiso 1 1 calc R U . . .
H22B H 0.343674 0.056663 0.377855 0.090 Uiso 1 1 calc R U . . .
H22C H 0.226990 0.006709 0.396609 0.090 Uiso 1 1 calc R U . . .
C16 C 0.7986(2) 0.13125(15) 0.45057(5) 0.0265(4) Uani 1 1 d . . . . .
C17 C 0.7807(3) 0.0752(2) 0.48222(7) 0.0476(7) Uani 1 1 d . . . . .
H17A H 0.717329 0.025014 0.477479 0.071 Uiso 1 1 calc R U . . .
H17B H 0.747016 0.115622 0.499495 0.071 Uiso 1 1 calc R U . . .
H17C H 0.866255 0.049097 0.490029 0.071 Uiso 1 1 calc R U . . .
C18 C 0.8537(2) 0.0673(2) 0.42429(7) 0.0420(6) Uani 1 1 d . . . . .
H18A H 0.869018 0.102791 0.404058 0.063 Uiso 1 1 calc R U . . .
H18B H 0.789831 0.017678 0.419056 0.063 Uiso 1 1 calc R U . . .
H18C H 0.937607 0.040315 0.432917 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8946(2) 0.21044(19) 0.45801(7) 0.0421(6) Uani 1 1 d . . . . .
H19A H 0.858750 0.250911 0.474967 0.063 Uiso 1 1 calc R U . . .
H19B H 0.906569 0.245978 0.437602 0.063 Uiso 1 1 calc R U . . .
H19C H 0.980273 0.185497 0.466271 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4488(2) 0.24643(15) 0.36275(5) 0.0267(4) Uani 1 1 d . . . . .
C28 C 0.6539(2) 0.14083(13) 0.36624(5) 0.0251(4) Uani 1 1 d . . . . .
C34 C 1.03282(19) 0.71335(13) 0.38965(5) 0.0223(3) Uani 1 1 d . . . . .
H34 H 1.124325 0.710015 0.396285 0.027 Uiso 1 1 calc R U . . .
C33 C 0.97967(19) 0.76701(12) 0.36208(5) 0.0217(3) Uani 1 1 d . . . . .
C32 C 0.83574(19) 0.75243(12) 0.36117(5) 0.0205(3) Uani 1 1 d . . . . .
C31 C 0.81108(19) 0.68999(12) 0.38770(4) 0.0194(3) Uani 1 1 d . . . . .
H31 H 0.725791 0.667503 0.392646 0.023 Uiso 1 1 calc R U . . .
C30 C 0.93047(19) 0.66588(13) 0.40571(5) 0.0212(3) Uani 1 1 d . . . . .
C43 C 1.0703(2) 0.83125(14) 0.34272(5) 0.0282(4) Uani 1 1 d . . . . .
C46 C 1.2150(2) 0.82022(18) 0.35594(6) 0.0368(5) Uani 1 1 d . . . . .
H46A H 1.242914 0.755803 0.353256 0.055 Uiso 1 1 calc R U . . .
H46B H 1.222205 0.836996 0.379590 0.055 Uiso 1 1 calc R U . . .
H46C H 1.272220 0.860853 0.343376 0.055 Uiso 1 1 calc R U . . .
C45 C 1.0702(2) 0.81139(18) 0.30521(6) 0.0364(5) Uani 1 1 d . . . . .
H45A H 0.979717 0.817309 0.295439 0.055 Uiso 1 1 calc R U . . .
H45B H 1.102590 0.748414 0.301631 0.055 Uiso 1 1 calc R U . . .
H45C H 1.128219 0.855770 0.294586 0.055 Uiso 1 1 calc R U . . .
C44 C 1.0290(2) 0.93210(15) 0.34934(7) 0.0380(5) Uani 1 1 d . . . . .
H44A H 1.023449 0.941776 0.373381 0.057 Uiso 1 1 calc R U . . .
H44B H 0.942200 0.944245 0.338185 0.057 Uiso 1 1 calc R U . . .
H44C H 1.094962 0.974347 0.340668 0.057 Uiso 1 1 calc R U . . .
C39 C 0.7151(2) 0.79779(13) 0.34274(5) 0.0240(4) Uani 1 1 d . . . . .
C40 C 0.6736(3) 0.87625(15) 0.36620(6) 0.0359(5) Uani 1 1 d . . . . .
H40A H 0.746130 0.921074 0.369037 0.054 Uiso 1 1 calc R U . . .
H40B H 0.653867 0.850158 0.387922 0.054 Uiso 1 1 calc R U . . .
H40C H 0.594471 0.907306 0.356509 0.054 Uiso 1 1 calc R U . . .
C42 C 0.7349(2) 0.83869(16) 0.30828(5) 0.0306(4) Uani 1 1 d . . . . .
H42A H 0.760089 0.789408 0.293068 0.046 Uiso 1 1 calc R U . . .
H42B H 0.805206 0.885463 0.309885 0.046 Uiso 1 1 calc R U . . .
H42C H 0.652058 0.867437 0.299772 0.046 Uiso 1 1 calc R U . . .
C41 C 0.5990(2) 0.72859(15) 0.33883(6) 0.0308(4) Uani 1 1 d . . . . .
H41A H 0.573584 0.708183 0.360896 0.046 Uiso 1 1 calc R U . . .
H41B H 0.626526 0.674947 0.325936 0.046 Uiso 1 1 calc R U . . .
H41C H 0.523081 0.758666 0.327171 0.046 Uiso 1 1 calc R U . . .
C35 C 0.9447(2) 0.61573(14) 0.43886(5) 0.0256(4) Uani 1 1 d . . . . .
C36 C 0.9572(3) 0.69227(18) 0.46536(6) 0.0391(5) Uani 1 1 d . . . . .
H36A H 0.965560 0.664190 0.487569 0.059 Uiso 1 1 calc R U . . .
H36B H 0.878133 0.731648 0.463777 0.059 Uiso 1 1 calc R U . . .
H36C H 1.036052 0.729804 0.461648 0.059 Uiso 1 1 calc R U . . .
C37 C 0.8232(2) 0.55641(15) 0.44549(5) 0.0294(4) Uani 1 1 d . . . . .
H37A H 0.812844 0.508379 0.428336 0.044 Uiso 1 1 calc R U . . .
H37B H 0.743811 0.595563 0.444912 0.044 Uiso 1 1 calc R U . . .
H37C H 0.835025 0.527281 0.467458 0.044 Uiso 1 1 calc R U . . .
C38 C 1.0682(2) 0.55442(19) 0.44065(6) 0.0409(6) Uani 1 1 d . . . . .
H38A H 1.061784 0.508453 0.422705 0.061 Uiso 1 1 calc R U . . .
H38B H 1.074872 0.522732 0.462230 0.061 Uiso 1 1 calc R U . . .
H38C H 1.147235 0.592749 0.438151 0.061 Uiso 1 1 calc R U . . .
C48 C 0.8955(2) 0.62998(13) 0.31122(5) 0.0267(4) Uani 1 1 d . . . . .
C47 C 1.0929(2) 0.56709(15) 0.34984(6) 0.0310(4) Uani 1 1 d . . . . .
C4 C 0.8634(2) 0.29897(14) 0.28381(5) 0.0259(4) Uani 1 1 d . . . . .
C5 C 0.8523(2) 0.39358(14) 0.27471(5) 0.0252(4) Uani 1 1 d . . . . .
H5 H 0.930123 0.428028 0.270703 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7272(2) 0.43724(14) 0.27152(5) 0.0284(4) Uani 1 1 d . . . . .
H6 H 0.722795 0.500857 0.265617 0.034 Uiso 1 1 calc R U . . .
C1 C 0.6088(2) 0.38915(17) 0.27686(5) 0.0323(5) Uani 1 1 d . . . . .
C2 C 0.6196(2) 0.29509(16) 0.28633(5) 0.0313(5) Uani 1 1 d . . . . .
H2 H 0.541552 0.260987 0.290423 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7440(2) 0.25114(14) 0.28980(5) 0.0291(4) Uani 1 1 d . . . . .
H3 H 0.748201 0.187967 0.296300 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9972(3) 0.25167(19) 0.28638(6) 0.0400(6) Uani 1 1 d . . . . .
H8A H 1.064427 0.299505 0.293407 0.048 Uiso 0.5646 1 calc R U P A 1
H8B H 0.993637 0.197560 0.301826 0.048 Uiso 0.4354 1 calc R U P B 2
C9 C 1.0305(4) 0.2185(3) 0.25159(8) 0.0769(13) Uani 1 1 d . . . . .
H9A H 1.029872 0.271286 0.236288 0.115 Uiso 1 1 calc R U . . .
H9B H 0.964359 0.172961 0.243593 0.115 Uiso 1 1 calc R U . . .
H9C H 1.118658 0.189848 0.252606 0.115 Uiso 1 1 calc R U . . .
C9A C 1.1061(7) 0.3047(6) 0.2947(2) 0.063(2) Uani 0.4354 1 d . . P C 2
H9AA H 1.094917 0.333857 0.316441 0.094 Uiso 0.4354 1 calc R U P C 2
H9AB H 1.116063 0.352639 0.277799 0.094 Uiso 0.4354 1 calc R U P C 2
H9AC H 1.185438 0.265449 0.295964 0.094 Uiso 0.4354 1 calc R U P C 2
C10 C 1.0113(5) 0.1729(3) 0.31070(11) 0.0467(12) Uani 0.5646 1 d . . P C 1
H10A H 0.960063 0.119655 0.302103 0.070 Uiso 0.5646 1 calc R U P C 1
H10B H 0.977981 0.191913 0.332169 0.070 Uiso 0.5646 1 calc R U P C 1
H10C H 1.105012 0.155602 0.313702 0.070 Uiso 0.5646 1 calc R U P C 1
C7 C 0.4760(3) 0.4369(2) 0.27375(7) 0.0557(8) Uani 1 1 d . . . . .
H7A H 0.482053 0.497188 0.284914 0.084 Uiso 1 1 calc R U . . .
H7B H 0.409242 0.398783 0.284169 0.084 Uiso 1 1 calc R U . . .
H7C H 0.450325 0.445929 0.250128 0.084 Uiso 1 1 calc R U . . .
P5 P 0.39526(5) 0.04206(4) 0.28120(2) 0.02814(11) Uani 1 1 d . . . . .
F1 F 0.55246(13) 0.05137(12) 0.27846(4) 0.0445(4) Uani 1 1 d . . . . .
F2 F 0.37660(17) 0.14881(11) 0.27299(6) 0.0631(5) Uani 1 1 d . . . . .
F3 F 0.23945(14) 0.03131(12) 0.28388(5) 0.0554(4) Uani 1 1 d . . . . .
F4 F 0.41506(18) -0.06463(12) 0.28919(6) 0.0701(6) Uani 1 1 d . . . . .
F5 F 0.38221(18) 0.01979(16) 0.24257(4) 0.0661(5) Uani 1 1 d . . . . .
F6 F 0.4115(2) 0.06497(18) 0.31965(5) 0.0766(6) Uani 1 1 d . . . . .
P6 P 0.57872(9) 0.25205(7) 0.55298(2) 0.0564(2) Uani 1 1 d D U . . .
F7 F 0.5408(12) 0.2032(8) 0.5167(2) 0.062(2) Uani 0.341(7) 1 d D U P D 1
F8 F 0.7181(10) 0.2203(9) 0.5514(3) 0.074(2) Uani 0.341(7) 1 d D U P D 1
F9 F 0.5834(9) 0.2811(6) 0.58858(15) 0.082(2) Uani 0.341(7) 1 d D U P D 1
F10 F 0.4096(7) 0.2605(6) 0.55348(17) 0.0685(18) Uani 0.341(7) 1 d D U P D 1
F11 F 0.5855(10) 0.3411(5) 0.5366(2) 0.084(2) Uani 0.341(7) 1 d D U P D 1
F12 F 0.5372(8) 0.1438(5) 0.5669(2) 0.0805(19) Uani 0.341(7) 1 d D U P D 1
F13 F 0.5316(6) 0.1923(5) 0.52339(16) 0.0855(19) Uani 0.659(7) 1 d . U P D 2
F14 F 0.6431(6) 0.3270(4) 0.52675(12) 0.0907(15) Uani 0.659(7) 1 d . U P D 2
F15 F 0.6437(4) 0.3247(3) 0.58230(9) 0.0648(11) Uani 0.659(7) 1 d . U P D 2
F16 F 0.5379(4) 0.1886(4) 0.58091(12) 0.0855(14) Uani 0.659(7) 1 d . U P D 2
F17 F 0.4495(5) 0.3122(4) 0.55253(13) 0.0970(17) Uani 0.659(7) 1 d . U P D 2
F18 F 0.7238(5) 0.2037(4) 0.55470(16) 0.0574(12) Uani 0.659(7) 1 d . U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.3781(5) . ?
Ru1 P4 2.4723(5) . ?
Ru1 P3 2.3682(5) . ?
Ru1 P2 2.4642(5) . ?
Ru1 C4 2.2696(19) . ?
Ru1 C5 2.2291(19) . ?
Ru1 C6 2.2172(19) . ?
Ru1 C1 2.265(2) . ?
Ru1 C2 2.244(2) . ?
Ru1 C3 2.2394(19) . ?
Fe1 P1 2.1800(5) . ?
Fe1 C15 2.1197(19) . ?
Fe1 C14 2.1302(19) . ?
Fe1 C13 2.1176(19) . ?
Fe1 C12 2.0842(18) . ?
Fe1 C11 2.1350(18) . ?
Fe1 C29 1.787(2) . ?
Fe1 C28 1.786(2) . ?
Fe2 P3 2.1813(5) . ?
Fe2 C34 2.0949(19) . ?
Fe2 C33 2.1141(18) . ?
Fe2 C32 2.1328(18) . ?
Fe2 C31 2.1060(18) . ?
Fe2 C30 2.1358(18) . ?
Fe2 C48 1.781(2) . ?
Fe2 C47 1.793(2) . ?
P1 P4 2.1410(7) . ?
P1 P2 2.1434(7) . ?
P4 P3 2.1481(7) . ?
P3 P2 2.1356(7) . ?
O2 C29 1.139(3) . ?
O1 C28 1.136(3) . ?
O4 C48 1.136(3) . ?
O3 C47 1.135(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.426(3) . ?
C15 C11 1.415(3) . ?
C14 C13 1.464(3) . ?
C14 C24 1.545(3) . ?
C13 C12 1.424(3) . ?
C13 C20 1.532(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.419(3) . ?
C11 C16 1.515(3) . ?
C24 C27 1.534(4) . ?
C24 C26 1.538(3) . ?
C24 C25 1.540(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 C21 1.548(3) . ?
C20 C23 1.533(4) . ?
C20 C22 1.517(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 C17 1.526(3) . ?
C16 C18 1.528(3) . ?
C16 C19 1.520(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.435(3) . ?
C34 C30 1.421(3) . ?
C33 C32 1.466(3) . ?
C33 C43 1.540(3) . ?
C32 C31 1.427(3) . ?
C32 C39 1.541(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.419(3) . ?
C30 C35 1.517(3) . ?
C43 C46 1.538(3) . ?
C43 C45 1.534(3) . ?
C43 C44 1.543(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C39 C40 1.545(3) . ?
C39 C42 1.527(3) . ?
C39 C41 1.542(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C35 C36 1.536(3) . ?
C35 C37 1.530(3) . ?
C35 C38 1.528(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C4 C5 1.418(3) . ?
C4 C3 1.419(3) . ?
C4 C8 1.512(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(3) . ?
C6 H6 0.9500 . ?
C6 C1 1.408(3) . ?
C1 C2 1.414(3) . ?
C1 C7 1.508(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.408(3) . ?
C3 H3 0.9500 . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C8 C9 1.531(4) . ?
C8 C9A 1.369(8) . ?
C8 C10 1.503(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
P5 F1 1.6012(14) . ?
P5 F2 1.5868(17) . ?
P5 F3 1.5889(15) . ?
P5 F4 1.5856(18) . ?
P5 F5 1.5840(18) . ?
P5 F6 1.5804(19) . ?
P6 F7 1.648(9) . ?
P6 F8 1.484(10) . ?
P6 F9 1.489(6) . ?
P6 F10 1.712(7) . ?
P6 F11 1.449(8) . ?
P6 F12 1.721(7) . ?
P6 F13 1.526(5) . ?
P6 F14 1.665(5) . ?
P6 F15 1.687(3) . ?
P6 F16 1.521(4) . ?
P6 F17 1.566(4) . ?
P6 F18 1.621(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P4 52.343(17) . . ?
P1 Ru1 P2 52.509(16) . . ?
P3 Ru1 P1 73.142(16) . . ?
P3 Ru1 P4 52.636(16) . . ?
P3 Ru1 P2 52.407(17) . . ?
P2 Ru1 P4 81.345(17) . . ?
C4 Ru1 P1 130.83(5) . . ?
C4 Ru1 P4 100.98(5) . . ?
C4 Ru1 P3 127.25(6) . . ?
C4 Ru1 P2 176.66(5) . . ?
C5 Ru1 P1 164.60(6) . . ?
C5 Ru1 P4 115.03(6) . . ?
C5 Ru1 P3 107.13(5) . . ?
C5 Ru1 P2 140.05(5) . . ?
C5 Ru1 C4 36.74(7) . . ?
C5 Ru1 C1 66.49(8) . . ?
C5 Ru1 C2 77.67(8) . . ?
C5 Ru1 C3 65.62(7) . . ?
C6 Ru1 P1 158.23(6) . . ?
C6 Ru1 P4 145.82(6) . . ?
C6 Ru1 P3 108.15(6) . . ?
C6 Ru1 P2 110.20(6) . . ?
C6 Ru1 C4 66.54(8) . . ?
C6 Ru1 C5 37.03(8) . . ?
C6 Ru1 C1 36.59(9) . . ?
C6 Ru1 C2 65.45(8) . . ?
C6 Ru1 C3 77.54(8) . . ?
C1 Ru1 P1 125.75(6) . . ?
C1 Ru1 P4 177.30(7) . . ?
C1 Ru1 P3 129.51(6) . . ?
C1 Ru1 P2 98.86(6) . . ?
C1 Ru1 C4 78.94(8) . . ?
C2 Ru1 P1 106.72(6) . . ?
C2 Ru1 P4 140.95(6) . . ?
C2 Ru1 P3 162.90(6) . . ?
C2 Ru1 P2 113.36(6) . . ?
C2 Ru1 C4 66.30(8) . . ?
C2 Ru1 C1 36.56(9) . . ?
C3 Ru1 P1 108.80(5) . . ?
C3 Ru1 P4 112.19(6) . . ?
C3 Ru1 P3 160.31(6) . . ?
C3 Ru1 P2 144.54(6) . . ?
C3 Ru1 C4 36.68(8) . . ?
C3 Ru1 C1 66.14(8) . . ?
C3 Ru1 C2 36.62(9) . . ?
C15 Fe1 P1 89.88(5) . . ?
C15 Fe1 C14 39.22(7) . . ?
C15 Fe1 C11 38.85(7) . . ?
C14 Fe1 P1 106.62(6) . . ?
C14 Fe1 C11 66.70(7) . . ?
C13 Fe1 P1 146.69(6) . . ?
C13 Fe1 C15 65.91(8) . . ?
C13 Fe1 C14 40.31(8) . . ?
C13 Fe1 C11 66.72(7) . . ?
C12 Fe1 P1 148.20(6) . . ?
C12 Fe1 C15 64.98(7) . . ?
C12 Fe1 C14 66.63(8) . . ?
C12 Fe1 C13 39.61(8) . . ?
C12 Fe1 C11 39.27(7) . . ?
C11 Fe1 P1 108.95(5) . . ?
C29 Fe1 P1 88.42(7) . . ?
C29 Fe1 C15 134.04(9) . . ?
C29 Fe1 C14 98.20(9) . . ?
C29 Fe1 C13 92.62(8) . . ?
C29 Fe1 C12 122.88(9) . . ?
C29 Fe1 C11 159.33(8) . . ?
C28 Fe1 P1 91.15(6) . . ?
C28 Fe1 C15 133.94(9) . . ?
C28 Fe1 C14 159.65(8) . . ?
C28 Fe1 C13 122.05(9) . . ?
C28 Fe1 C12 93.04(8) . . ?
C28 Fe1 C11 98.55(8) . . ?
C28 Fe1 C29 92.01(10) . . ?
C34 Fe2 P3 133.28(6) . . ?
C34 Fe2 C33 39.85(7) . . ?
C34 Fe2 C32 66.43(7) . . ?
C34 Fe2 C31 65.11(7) . . ?
C34 Fe2 C30 39.23(7) . . ?
C33 Fe2 P3 157.87(6) . . ?
C33 Fe2 C32 40.40(7) . . ?
C33 Fe2 C30 67.25(7) . . ?
C32 Fe2 P3 119.96(5) . . ?
C32 Fe2 C30 66.76(7) . . ?
C31 Fe2 P3 91.39(5) . . ?
C31 Fe2 C33 66.55(7) . . ?
C31 Fe2 C32 39.35(7) . . ?
C31 Fe2 C30 39.07(7) . . ?
C30 Fe2 P3 97.19(5) . . ?
C48 Fe2 P3 91.03(7) . . ?
C48 Fe2 C34 135.42(8) . . ?
C48 Fe2 C33 97.69(8) . . ?
C48 Fe2 C32 89.37(8) . . ?
C48 Fe2 C31 118.32(9) . . ?
C48 Fe2 C30 155.75(8) . . ?
C48 Fe2 C47 94.61(10) . . ?
C47 Fe2 P3 92.08(7) . . ?
C47 Fe2 C34 89.09(9) . . ?
C47 Fe2 C33 107.35(9) . . ?
C47 Fe2 C32 147.67(9) . . ?
C47 Fe2 C31 146.80(9) . . ?
C47 Fe2 C30 107.78(9) . . ?
Fe1 P1 Ru1 130.96(2) . . ?
P4 P1 Ru1 66.093(19) . . ?
P4 P1 Fe1 133.47(3) . . ?
P4 P1 P2 97.34(3) . . ?
P2 P1 Ru1 65.811(18) . . ?
P2 P1 Fe1 129.06(3) . . ?
P1 P4 Ru1 61.564(18) . . ?
P1 P4 P3 82.50(2) . . ?
P3 P4 Ru1 61.192(18) . . ?
Fe2 P3 Ru1 136.69(2) . . ?
P4 P3 Ru1 66.172(19) . . ?
P4 P3 Fe2 132.19(3) . . ?
P2 P3 Ru1 66.108(19) . . ?
P2 P3 Fe2 129.23(3) . . ?
P2 P3 P4 97.37(3) . . ?
P1 P2 Ru1 61.680(18) . . ?
P3 P2 Ru1 61.486(18) . . ?
P3 P2 P1 82.74(2) . . ?
Fe1 C15 H15 125.2 . . ?
C14 C15 Fe1 70.79(11) . . ?
C14 C15 H15 124.4 . . ?
C11 C15 Fe1 71.16(11) . . ?
C11 C15 H15 124.4 . . ?
C11 C15 C14 111.21(17) . . ?
C15 C14 Fe1 69.99(11) . . ?
C15 C14 C13 105.79(17) . . ?
C15 C14 C24 120.01(19) . . ?
C13 C14 Fe1 69.38(11) . . ?
C13 C14 C24 133.71(19) . . ?
C24 C14 Fe1 130.88(14) . . ?
C14 C13 Fe1 70.31(10) . . ?
C14 C13 C20 134.8(2) . . ?
C12 C13 Fe1 68.93(11) . . ?
C12 C13 C14 106.58(17) . . ?
C12 C13 C20 118.0(2) . . ?
C20 C13 Fe1 131.57(15) . . ?
Fe1 C12 H12 123.2 . . ?
C13 C12 Fe1 71.46(11) . . ?
C13 C12 H12 124.6 . . ?
C11 C12 Fe1 72.30(10) . . ?
C11 C12 C13 110.71(17) . . ?
C11 C12 H12 124.6 . . ?
C15 C11 Fe1 69.99(11) . . ?
C15 C11 C12 105.69(17) . . ?
C15 C11 C16 127.09(18) . . ?
C12 C11 Fe1 68.43(10) . . ?
C12 C11 C16 126.32(18) . . ?
C16 C11 Fe1 134.26(13) . . ?
C27 C24 C14 109.93(19) . . ?
C27 C24 C26 106.5(2) . . ?
C27 C24 C25 107.0(2) . . ?
C26 C24 C14 114.04(19) . . ?
C26 C24 C25 110.3(2) . . ?
C25 C24 C14 108.8(2) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C20 C21 104.49(19) . . ?
C13 C20 C23 116.1(2) . . ?
C23 C20 C21 109.6(2) . . ?
C22 C20 C13 110.8(2) . . ?
C22 C20 C21 108.3(2) . . ?
C22 C20 C23 107.4(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C16 C17 106.37(17) . . ?
C11 C16 C18 111.80(17) . . ?
C11 C16 C19 110.52(18) . . ?
C17 C16 C18 108.4(2) . . ?
C19 C16 C17 109.6(2) . . ?
C19 C16 C18 110.0(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C29 Fe1 177.5(2) . . ?
O1 C28 Fe1 178.58(18) . . ?
Fe2 C34 H34 124.3 . . ?
C33 C34 Fe2 70.79(10) . . ?
C33 C34 H34 124.5 . . ?
C30 C34 Fe2 71.94(11) . . ?
C30 C34 H34 124.5 . . ?
C30 C34 C33 111.02(17) . . ?
C34 C33 Fe2 69.35(10) . . ?
C34 C33 C32 105.93(16) . . ?
C34 C33 C43 120.45(17) . . ?
C32 C33 Fe2 70.49(10) . . ?
C32 C33 C43 133.28(17) . . ?
C43 C33 Fe2 129.41(14) . . ?
C33 C32 Fe2 69.12(10) . . ?
C33 C32 C39 135.23(16) . . ?
C31 C32 Fe2 69.31(10) . . ?
C31 C32 C33 106.28(16) . . ?
C31 C32 C39 117.74(17) . . ?
C39 C32 Fe2 133.20(13) . . ?
Fe2 C31 H31 124.2 . . ?
C32 C31 Fe2 71.34(11) . . ?
C32 C31 H31 124.4 . . ?
C30 C31 Fe2 71.60(11) . . ?
C30 C31 C32 111.21(17) . . ?
C30 C31 H31 124.4 . . ?
C34 C30 Fe2 68.83(11) . . ?
C34 C30 C35 126.11(17) . . ?
C31 C30 Fe2 69.33(10) . . ?
C31 C30 C34 105.54(16) . . ?
C31 C30 C35 127.39(17) . . ?
C35 C30 Fe2 134.66(13) . . ?
C33 C43 C44 108.10(18) . . ?
C46 C43 C33 109.91(17) . . ?
C46 C43 C44 107.37(18) . . ?
C45 C43 C33 114.28(17) . . ?
C45 C43 C46 106.0(2) . . ?
C45 C43 C44 111.02(19) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C32 C39 C40 104.49(16) . . ?
C32 C39 C41 110.61(15) . . ?
C42 C39 C32 117.71(17) . . ?
C42 C39 C40 108.66(17) . . ?
C42 C39 C41 106.89(17) . . ?
C41 C39 C40 108.14(18) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C30 C35 C36 105.40(17) . . ?
C30 C35 C37 112.19(17) . . ?
C30 C35 C38 111.15(17) . . ?
C37 C35 C36 108.83(18) . . ?
C38 C35 C36 110.2(2) . . ?
C38 C35 C37 109.02(18) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C48 Fe2 178.2(2) . . ?
O3 C47 Fe2 179.3(2) . . ?
C5 C4 Ru1 70.08(11) . . ?
C5 C4 C3 117.14(19) . . ?
C5 C4 C8 120.8(2) . . ?
C3 C4 Ru1 70.50(11) . . ?
C3 C4 C8 122.0(2) . . ?
C8 C4 Ru1 131.10(15) . . ?
Ru1 C5 H5 128.5 . . ?
C4 C5 Ru1 73.18(11) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 Ru1 71.03(11) . . ?
C6 C5 C4 120.87(19) . . ?
C6 C5 H5 119.6 . . ?
Ru1 C6 H6 127.6 . . ?
C5 C6 Ru1 71.95(11) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 Ru1 73.56(12) . . ?
C1 C6 C5 121.84(19) . . ?
C1 C6 H6 119.1 . . ?
C6 C1 Ru1 69.86(11) . . ?
C6 C1 C2 117.4(2) . . ?
C6 C1 C7 121.3(2) . . ?
C2 C1 Ru1 70.90(12) . . ?
C2 C1 C7 121.3(2) . . ?
C7 C1 Ru1 128.54(16) . . ?
Ru1 C2 H2 128.9 . . ?
C1 C2 Ru1 72.55(12) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 Ru1 71.53(12) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.4 . . ?
Ru1 C3 H3 128.5 . . ?
C4 C3 Ru1 72.81(11) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 Ru1 71.85(11) . . ?
C2 C3 C4 121.58(19) . . ?
C2 C3 H3 119.2 . . ?
C4 C8 H8A 107.4 . . ?
C4 C8 H8B 109.7 . . ?
C4 C8 C9 108.3(2) . . ?
C9 C8 H8A 107.4 . . ?
C9 C8 H8B 109.7 . . ?
C9A C8 C4 117.9(4) . . ?
C9A C8 H8B 109.7 . . ?
C9A C8 C9 101.0(4) . . ?
C10 C8 C4 116.3(3) . . ?
C10 C8 H8A 107.4 . . ?
C10 C8 C9 109.8(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9A H9AA 109.5 . . ?
C8 C9A H9AB 109.5 . . ?
C8 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F2 P5 F1 90.69(9) . . ?
F2 P5 F3 90.07(9) . . ?
F3 P5 F1 179.20(10) . . ?
F4 P5 F1 88.86(9) . . ?
F4 P5 F2 179.47(13) . . ?
F4 P5 F3 90.38(10) . . ?
F5 P5 F1 89.17(9) . . ?
F5 P5 F2 89.46(12) . . ?
F5 P5 F3 90.62(10) . . ?
F5 P5 F4 90.25(12) . . ?
F6 P5 F1 89.62(10) . . ?
F6 P5 F2 90.30(13) . . ?
F6 P5 F3 90.59(11) . . ?
F6 P5 F4 89.98(14) . . ?
F6 P5 F5 178.76(12) . . ?
F7 P6 F10 81.5(4) . . ?
F7 P6 F12 81.3(4) . . ?
F8 P6 F7 90.5(6) . . ?
F8 P6 F9 98.2(6) . . ?
F8 P6 F10 166.0(6) . . ?
F8 P6 F12 88.8(5) . . ?
F9 P6 F7 164.9(6) . . ?
F9 P6 F10 87.3(4) . . ?
F9 P6 F12 86.6(4) . . ?
F10 P6 F12 78.6(3) . . ?
F11 P6 F7 89.6(5) . . ?
F11 P6 F8 100.9(6) . . ?
F11 P6 F9 100.7(4) . . ?
F11 P6 F10 90.6(4) . . ?
F11 P6 F12 166.8(5) . . ?
F13 P6 F14 89.5(3) . . ?
F13 P6 F15 172.7(3) . . ?
F13 P6 F17 94.4(3) . . ?
F13 P6 F18 92.1(3) . . ?
F14 P6 F15 83.5(2) . . ?
F16 P6 F13 98.5(3) . . ?
F16 P6 F14 170.7(3) . . ?
F16 P6 F15 88.3(2) . . ?
F16 P6 F17 95.0(3) . . ?
F16 P6 F18 89.1(3) . . ?
F17 P6 F14 89.0(3) . . ?
F17 P6 F15 87.6(2) . . ?
F17 P6 F18 171.7(3) . . ?
F18 P6 F14 85.9(3) . . ?
F18 P6 F15 85.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 C4 C5 C6 -54.80(17) . . . . ?
Ru1 C4 C3 C2 55.05(17) . . . . ?
Ru1 C4 C8 C9 -174.3(2) . . . . ?
Ru1 C4 C8 C9A -60.6(5) . . . . ?
Ru1 C4 C8 C10 61.6(4) . . . . ?
Ru1 C5 C6 C1 -56.43(17) . . . . ?
Ru1 C6 C1 C2 -54.33(17) . . . . ?
Ru1 C6 C1 C7 123.6(2) . . . . ?
Ru1 C1 C2 C3 -54.71(18) . . . . ?
Ru1 C2 C3 C4 -55.49(17) . . . . ?
Fe1 C15 C14 C13 60.50(13) . . . . ?
Fe1 C15 C14 C24 -126.45(17) . . . . ?
Fe1 C15 C11 C12 -59.43(12) . . . . ?
Fe1 C15 C11 C16 130.98(19) . . . . ?
Fe1 C14 C13 C12 59.67(13) . . . . ?
Fe1 C14 C13 C20 -129.6(2) . . . . ?
Fe1 C14 C24 C27 -86.0(2) . . . . ?
Fe1 C14 C24 C26 33.5(3) . . . . ?
Fe1 C14 C24 C25 157.1(2) . . . . ?
Fe1 C13 C12 C11 61.99(13) . . . . ?
Fe1 C13 C20 C21 168.5(2) . . . . ?
Fe1 C13 C20 C23 -70.7(3) . . . . ?
Fe1 C13 C20 C22 52.1(3) . . . . ?
Fe1 C12 C11 C15 60.45(13) . . . . ?
Fe1 C12 C11 C16 -129.85(19) . . . . ?
Fe1 C11 C16 C17 -158.93(19) . . . . ?
Fe1 C11 C16 C18 -40.7(3) . . . . ?
Fe1 C11 C16 C19 82.2(2) . . . . ?
Fe2 C34 C33 C32 61.39(12) . . . . ?
Fe2 C34 C33 C43 -124.43(18) . . . . ?
Fe2 C34 C30 C31 -59.96(12) . . . . ?
Fe2 C34 C30 C35 130.59(19) . . . . ?
Fe2 C33 C32 C31 59.64(12) . . . . ?
Fe2 C33 C32 C39 -131.0(2) . . . . ?
Fe2 C33 C43 C46 -83.0(2) . . . . ?
Fe2 C33 C43 C45 36.0(3) . . . . ?
Fe2 C33 C43 C44 160.11(15) . . . . ?
Fe2 C32 C31 C30 60.76(13) . . . . ?
Fe2 C32 C39 C40 165.49(16) . . . . ?
Fe2 C32 C39 C42 -73.9(2) . . . . ?
Fe2 C32 C39 C41 49.3(3) . . . . ?
Fe2 C31 C30 C34 59.64(13) . . . . ?
Fe2 C31 C30 C35 -131.09(19) . . . . ?
Fe2 C30 C35 C36 168.37(17) . . . . ?
Fe2 C30 C35 C37 -73.3(2) . . . . ?
Fe2 C30 C35 C38 49.0(3) . . . . ?
C15 C14 C13 Fe1 -60.90(12) . . . . ?
C15 C14 C13 C12 -1.2(2) . . . . ?
C15 C14 C13 C20 169.5(2) . . . . ?
C15 C14 C24 C27 2.7(3) . . . . ?
C15 C14 C24 C26 122.2(2) . . . . ?
C15 C14 C24 C25 -114.2(2) . . . . ?
C15 C11 C16 C17 103.2(2) . . . . ?
C15 C11 C16 C18 -138.6(2) . . . . ?
C15 C11 C16 C19 -15.7(3) . . . . ?
C14 C15 C11 Fe1 59.64(14) . . . . ?
C14 C15 C11 C12 0.2(2) . . . . ?
C14 C15 C11 C16 -169.38(18) . . . . ?
C14 C13 C12 Fe1 -60.56(13) . . . . ?
C14 C13 C12 C11 1.4(2) . . . . ?
C14 C13 C20 C21 -87.2(3) . . . . ?
C14 C13 C20 C23 33.6(4) . . . . ?
C14 C13 C20 C22 156.4(2) . . . . ?
C13 C14 C24 C27 173.5(2) . . . . ?
C13 C14 C24 C26 -67.0(3) . . . . ?
C13 C14 C24 C25 56.6(3) . . . . ?
C13 C12 C11 Fe1 -61.48(13) . . . . ?
C13 C12 C11 C15 -1.0(2) . . . . ?
C13 C12 C11 C16 168.67(18) . . . . ?
C12 C13 C20 C21 82.7(3) . . . . ?
C12 C13 C20 C23 -156.5(2) . . . . ?
C12 C13 C20 C22 -33.7(3) . . . . ?
C12 C11 C16 C17 -64.4(3) . . . . ?
C12 C11 C16 C18 53.8(3) . . . . ?
C12 C11 C16 C19 176.7(2) . . . . ?
C11 C15 C14 Fe1 -59.86(13) . . . . ?
C11 C15 C14 C13 0.6(2) . . . . ?
C11 C15 C14 C24 173.69(17) . . . . ?
C24 C14 C13 Fe1 127.4(2) . . . . ?
C24 C14 C13 C12 -172.9(2) . . . . ?
C24 C14 C13 C20 -2.2(4) . . . . ?
C20 C13 C12 Fe1 126.91(18) . . . . ?
C20 C13 C12 C11 -171.10(18) . . . . ?
C34 C33 C32 Fe2 -60.64(12) . . . . ?
C34 C33 C32 C31 -1.0(2) . . . . ?
C34 C33 C32 C39 168.4(2) . . . . ?
C34 C33 C43 C46 4.3(3) . . . . ?
C34 C33 C43 C45 123.3(2) . . . . ?
C34 C33 C43 C44 -112.6(2) . . . . ?
C34 C30 C35 C36 73.1(2) . . . . ?
C34 C30 C35 C37 -168.65(18) . . . . ?
C34 C30 C35 C38 -46.3(3) . . . . ?
C33 C34 C30 Fe2 60.26(13) . . . . ?
C33 C34 C30 C31 0.3(2) . . . . ?
C33 C34 C30 C35 -169.15(18) . . . . ?
C33 C32 C31 Fe2 -59.52(12) . . . . ?
C33 C32 C31 C30 1.2(2) . . . . ?
C33 C32 C39 C40 -89.9(3) . . . . ?
C33 C32 C39 C42 30.7(3) . . . . ?
C33 C32 C39 C41 153.9(2) . . . . ?
C32 C33 C43 C46 176.6(2) . . . . ?
C32 C33 C43 C45 -64.4(3) . . . . ?
C32 C33 C43 C44 59.7(3) . . . . ?
C32 C31 C30 Fe2 -60.61(13) . . . . ?
C32 C31 C30 C34 -1.0(2) . . . . ?
C32 C31 C30 C35 168.30(18) . . . . ?
C31 C32 C39 C40 78.6(2) . . . . ?
C31 C32 C39 C42 -160.83(18) . . . . ?
C31 C32 C39 C41 -37.6(2) . . . . ?
C31 C30 C35 C36 -94.1(2) . . . . ?
C31 C30 C35 C37 24.2(3) . . . . ?
C31 C30 C35 C38 146.5(2) . . . . ?
C30 C34 C33 Fe2 -60.95(14) . . . . ?
C30 C34 C33 C32 0.4(2) . . . . ?
C30 C34 C33 C43 174.62(17) . . . . ?
C43 C33 C32 Fe2 126.3(2) . . . . ?
C43 C33 C32 C31 -174.1(2) . . . . ?
C43 C33 C32 C39 -4.7(4) . . . . ?
C39 C32 C31 Fe2 128.92(16) . . . . ?
C39 C32 C31 C30 -170.32(16) . . . . ?
C4 C5 C6 Ru1 55.80(17) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C5 C4 C3 Ru1 -54.00(16) . . . . ?
C5 C4 C3 C2 1.0(3) . . . . ?
C5 C4 C8 C9 -84.7(3) . . . . ?
C5 C4 C8 C9A 29.0(5) . . . . ?
C5 C4 C8 C10 151.2(3) . . . . ?
C5 C6 C1 Ru1 55.69(17) . . . . ?
C5 C6 C1 C2 1.4(3) . . . . ?
C5 C6 C1 C7 179.3(2) . . . . ?
C6 C1 C2 Ru1 53.82(16) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C1 C2 C3 Ru1 55.18(18) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C3 C4 C5 Ru1 54.21(16) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C8 C9 94.4(3) . . . . ?
C3 C4 C8 C9A -151.9(4) . . . . ?
C3 C4 C8 C10 -29.8(4) . . . . ?
C8 C4 C5 Ru1 -126.73(19) . . . . ?
C8 C4 C5 C6 178.48(19) . . . . ?
C8 C4 C3 Ru1 126.95(19) . . . . ?
C8 C4 C3 C2 -178.00(19) . . . . ?
C7 C1 C2 Ru1 -124.1(2) . . . . ?
C7 C1 C2 C3 -178.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.853
####################################################################### 
# 
# 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_jm396
_database_code_depnum_ccdc_archive 'CCDC 2051734'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_audit_creation_date             2020-05-26
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6115)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H73 Fe2 O4 P4 Rh, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H77 Cl4 F12 Fe2 O4 P6 Rh'
_chemical_formula_weight         1512.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H77 Cl4 F12 Fe2 O4 P6 Rh1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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                   12.9624(4)
_cell_length_b                   14.8814(4)
_cell_length_c                   18.4164(4)
_cell_angle_alpha                73.521(2)
_cell_angle_beta                 72.266(3)
_cell_angle_gamma                80.180(2)
_cell_volume                     3230.90(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19401
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      71.5210
_cell_measurement_theta_min      3.8170
_shelx_estimated_absorpt_T_max   0.499
_shelx_estimated_absorpt_T_min   0.298
_exptl_absorpt_coefficient_mu    9.179
_exptl_absorpt_correction_T_max  0.586
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.21a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 2 -1 0.0282
5 7 -2 0.0486
8 -3 1 0.0557
-1 -8 3 0.0700
1 8 9 0.0667
-2 -5 -11 0.0820
4 -6 6 0.0669
-2 9 2 0.0478
-3 7 -4 0.0527
-8 -4 -7 0.0489
6 8 4 0.0624
0 -6 7 0.0546
-5 5 5 0.0400
2 -9 0 0.0827
4 -7 4 0.0592

_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.088
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.8060 1.7510 -0.8263 -0.3933 0.7185 0.5736
4.6181 6.8801 -2.3260 0.3983 -0.7364 0.5469
7.5191 -2.7373 1.1695 0.3569 -0.6508 -0.6702
-1.4402 -8.1938 2.8761 -0.2507 0.4675 -0.8477
1.1000 7.6569 9.4006 -0.8013 -0.4370 0.4086
-2.4387 -5.1975 -11.4816 0.8780 0.4777 -0.0302
3.5551 -5.9087 6.0212 -0.2512 -0.1341 -0.9586
-1.7507 8.9663 1.8479 -0.3383 -0.1865 0.9224
-3.1585 7.1975 -3.8014 0.0746 0.0379 0.9965
-8.0133 -3.5032 -6.5477 0.1263 0.9617 0.2434
5.7893 8.0402 4.4639 -0.1190 -0.9149 0.3857
0.0156 -6.2028 6.5399 -0.4951 0.2334 -0.8369
-5.4352 4.6749 4.5082 -0.7350 0.3514 0.5799
2.1608 -8.6331 0.1324 0.1914 0.1277 -0.9732
3.5669 -7.0610 3.6057 -0.0359 -0.0842 -0.9958

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34376
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.928
_diffrn_reflns_theta_min         3.527
_diffrn_ambient_temperature      123.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  84.00   1.00   15.00    --   40.72 -99.00 150.00  109
  2  ω    -35.00  66.00   1.00   15.00    --   40.72 -57.00  30.00  101
  3  ω    -35.00  66.00   1.00   15.00    --   40.72 -57.00 -90.00  101
  4  ω    -42.00  27.00   1.00   15.00    --   40.72 -19.00 150.00   69
  5  ω     71.00 178.00   1.00   50.00    --  104.78  30.00 -90.00  107
  6  ω     71.00 178.00   1.00   50.00    --  104.78  30.00   0.00  107
  7  ω     71.00 178.00   1.00   50.00    --  104.78  30.00 150.00  107
  8  ω     29.00  71.00   1.00   50.00    --  104.78 -61.00 120.00   42
  9  ω     29.00  71.00   1.00   50.00    --  104.78 -61.00-120.00   42
 10  ω     76.00 178.00   1.00   50.00    --  104.78  45.00  60.00  102
 11  ω     18.00 145.00   1.00   50.00    --  104.78 -91.00-148.24  127
 12  ω     29.00  71.00   1.00   50.00    --  104.78 -61.00 -30.00   42
 13  ω     18.00 145.00   1.00   50.00    --  104.78 -91.00 -36.54  127
 14  ω     18.00 145.00   1.00   50.00    --  104.78 -91.00 118.41  127
 15  ω   -117.00 -10.00   1.00   15.00    --  -40.72 -57.00  60.00  107
 16  ω   -117.00 -10.00   1.00   15.00    --  -40.72 -57.00-180.00  107
 17  ω   -122.00  -6.00   1.00   15.00    --  -40.72 -77.00 150.00  116
 18  ω   -122.00  -6.00   1.00   15.00    --  -40.72 -77.00  30.00  116
 19  ω   -117.00 -10.00   1.00   15.00    --  -40.72 -57.00 -60.00  107
 20  ω     73.00 170.00   1.00   50.00    --  104.78  63.00-168.69   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0572836000
_diffrn_orient_matrix_UB_12      -0.0091281000
_diffrn_orient_matrix_UB_13      -0.0845042000
_diffrn_orient_matrix_UB_21      -0.1008138000
_diffrn_orient_matrix_UB_22      -0.0400611000
_diffrn_orient_matrix_UB_23      -0.0020604000
_diffrn_orient_matrix_UB_31      -0.0475186000
_diffrn_orient_matrix_UB_32      0.1003308000
_diffrn_orient_matrix_UB_33      -0.0326907000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11123
_reflns_number_total             12257
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.41.21a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         12257
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.024
_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)+(0.0268P)²+1.9249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0671
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-C49 \\sim Cl4-C49 \\sim Cl2-C49 \\sim Cl1-C49
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl3 \\sim Cl2 \\sim Cl1: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.9A
F3A \\sim F4A \\sim F1A \\sim F6A \\sim F2A \\sim P5A \\sim F5A: within 1.9A
with sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.9A
4. Others
 Fixed Sof: P5(0.9) Cl7(0.55) Cl1(0.7) Cl4(0.7) F4(0.9) F2(0.9) F3(0.9)
 F5(0.9) F1(0.9) F6(0.9) H49B(0.7) H49A(0.7) H49D(0.3) H49C(0.3) H50A(0.55)
 H50B(0.55) H50C(0.45) H50D(0.45) Cl2(0.3) Cl3(0.3) Cl6(0.45) P5A(0.1) F4A(0.1)
 F2A(0.1) F3A(0.1) F5A(0.1) F1A(0.1) F6A(0.1)
5.a Secondary CH2 refined with riding coordinates:
 C49(H49B,H49A), C49(H49D,H49C), C50(H50A,H50B), C50(H50C,H50D)
5.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C12(H12), C31(H31), C15(H15)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C22(H22A,H22B,
 H22C), C41(H41A,H41B,H41C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C26(H26A,
 H26B,H26C), C25(H25A,H25B,H25C), C42(H42A,H42B,H42C), C10(H10A,H10B,H10C),
 C45(H45A,H45B,H45C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C36(H36A,H36B,
 H36C), C19(H19A,H19B,H19C), C37(H37A,H37B,H37C), C17(H17A,H17B,H17C), C9(H9A,
 H9B,H9C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.46941(2) 0.16467(2) 0.72347(2) 0.01669(5) Uani 1 1 d . . . . .
Fe1 Fe 0.30474(3) 0.26259(2) 0.92799(2) 0.01668(7) Uani 1 1 d . . . . .
Fe2 Fe 0.32548(3) 0.25840(2) 0.53334(2) 0.01716(7) Uani 1 1 d . . . . .
P1 P 0.33000(4) 0.24122(4) 0.80961(3) 0.01815(11) Uani 1 1 d . . . . .
P3 P 0.33612(4) 0.23951(4) 0.65432(3) 0.01872(11) Uani 1 1 d . . . . .
P4 P 0.27263(5) 0.14534(4) 0.76612(3) 0.02081(12) Uani 1 1 d . . . . .
P2 P 0.39959(5) 0.33179(4) 0.69740(3) 0.02009(11) Uani 1 1 d . . . . .
P6 P 0.08887(5) 0.67575(5) 0.20802(3) 0.02545(13) Uani 1 1 d . . . . .
P5 P 0.86126(15) -0.12497(13) 0.70828(10) 0.0240(3) Uani 0.9 1 d . . P A 1
Cl5 Cl 0.34476(7) 0.74083(6) -0.11208(5) 0.0545(2) Uani 1 1 d . . . . .
Cl7 Cl 0.2703(3) 0.8738(4) -0.0098(3) 0.0584(10) Uani 0.55 1 d . . P B 1
Cl1 Cl 1.2054(3) -0.28932(16) 0.6418(2) 0.0730(9) Uani 0.7 1 d D U P C 1
F10 F -0.04128(11) 0.70221(10) 0.22850(8) 0.0312(3) Uani 1 1 d . . . . .
F9 F 0.06987(11) 0.56677(10) 0.23512(8) 0.0317(3) Uani 1 1 d . . . . .
Cl4 Cl 1.30453(13) -0.14552(13) 0.66709(12) 0.0771(4) Uani 0.7 1 d D U P C 1
F11 F 0.08935(12) 0.67687(12) 0.11986(8) 0.0390(4) Uani 1 1 d . . . . .
F12 F 0.08600(13) 0.67336(12) 0.29625(8) 0.0388(4) Uani 1 1 d . . . . .
F7 F 0.10630(14) 0.78466(12) 0.18063(10) 0.0466(4) Uani 1 1 d . . . . .
F8 F 0.21762(12) 0.64957(13) 0.18681(10) 0.0444(4) Uani 1 1 d . . . . .
F4 F 0.7708(3) -0.1053(3) 0.7853(3) 0.0427(7) Uani 0.9 1 d . . P A 1
O1 O 0.39736(16) 0.07391(14) 0.99058(11) 0.0400(5) Uani 1 1 d . . . . .
O2 O 0.51375(14) 0.34201(14) 0.87623(12) 0.0389(4) Uani 1 1 d . . . . .
F2 F 0.9520(3) -0.1464(2) 0.63275(16) 0.0530(7) Uani 0.9 1 d . . P A 1
F3 F 0.90249(19) -0.22120(16) 0.76188(12) 0.0542(5) Uani 0.9 1 d . . P A 1
F5 F 0.94625(16) -0.07426(18) 0.72551(14) 0.0551(6) Uani 0.9 1 d . . P A 1
O4 O 0.53138(14) 0.34292(15) 0.47422(12) 0.0404(5) Uani 1 1 d . . . . .
F1 F 0.81981(19) -0.03040(17) 0.65639(13) 0.0586(6) Uani 0.9 1 d . . P A 1
F6 F 0.7774(2) -0.1784(2) 0.69275(15) 0.0671(7) Uani 0.9 1 d . . P A 1
O3 O 0.42287(18) 0.06964(15) 0.52300(13) 0.0490(5) Uani 1 1 d . . . . .
C14 C 0.23511(17) 0.35554(16) 1.00346(12) 0.0188(4) Uani 1 1 d . . . . .
C11 C 0.14204(17) 0.23753(15) 0.99569(12) 0.0186(4) Uani 1 1 d . . . . .
C20 C 0.19836(18) 0.48508(16) 0.87075(13) 0.0208(4) Uani 1 1 d . . . . .
C30 C 0.16959(18) 0.22950(16) 0.53466(12) 0.0200(4) Uani 1 1 d . . . . .
C34 C 0.15966(17) 0.30877(15) 0.56529(13) 0.0185(4) Uani 1 1 d . . . . .
H34 H 0.119000 0.312303 0.617059 0.022 Uiso 1 1 calc R U . . .
C33 C 0.21884(17) 0.38286(15) 0.50811(12) 0.0178(4) Uani 1 1 d . . . . .
C35 C 0.10471(19) 0.14454(16) 0.57275(13) 0.0238(5) Uani 1 1 d . . . . .
C13 C 0.19831(16) 0.38932(15) 0.93145(12) 0.0172(4) Uani 1 1 d . . . . .
C39 C 0.33078(19) 0.39055(17) 0.35142(13) 0.0240(5) Uani 1 1 d . . . . .
C43 C 0.20764(18) 0.48060(16) 0.52360(13) 0.0213(5) Uani 1 1 d . . . . .
C12 C 0.14188(16) 0.31569(15) 0.92959(12) 0.0175(4) Uani 1 1 d . . . . .
H12 H 0.108624 0.318511 0.889512 0.021 Uiso 1 1 calc R U . . .
C31 C 0.23737(18) 0.25444(16) 0.45626(12) 0.0200(4) Uani 1 1 d . . . . .
H31 H 0.258344 0.214529 0.421073 0.024 Uiso 1 1 calc R U . . .
C32 C 0.26972(17) 0.34720(16) 0.43741(12) 0.0187(4) Uani 1 1 d . . . . .
C5 C 0.61122(17) 0.10977(16) 0.77404(13) 0.0210(4) Uani 1 1 d . . . . .
C15 C 0.20040(17) 0.26353(16) 1.03982(12) 0.0193(4) Uani 1 1 d . . . . .
H15 H 0.214300 0.224647 1.087202 0.023 Uiso 1 1 calc R U . . .
C4 C 0.55856(18) 0.03346(16) 0.77389(13) 0.0221(5) Uani 1 1 d . . . . .
C24 C 0.28320(19) 0.40120(17) 1.04955(13) 0.0232(5) Uani 1 1 d . . . . .
C1 C 0.64813(18) 0.16278(17) 0.69441(14) 0.0248(5) Uani 1 1 d . . . . .
C21 C 0.1320(2) 0.56094(17) 0.91283(14) 0.0268(5) Uani 1 1 d . . . . .
H21A H 0.058423 0.542299 0.940528 0.040 Uiso 1 1 calc R U . . .
H21B H 0.127879 0.621116 0.873970 0.040 Uiso 1 1 calc R U . . .
H21C H 0.167498 0.567642 0.950751 0.040 Uiso 1 1 calc R U . . .
C3 C 0.56662(19) 0.03710(17) 0.69365(14) 0.0253(5) Uani 1 1 d . . . . .
C16 C 0.07570(19) 0.15416(16) 1.02190(13) 0.0231(5) Uani 1 1 d . . . . .
C44 C 0.14927(19) 0.55149(17) 0.46631(14) 0.0272(5) Uani 1 1 d . . . . .
H44A H 0.196584 0.559747 0.412472 0.041 Uiso 1 1 calc R U . . .
H44B H 0.132564 0.612132 0.480389 0.041 Uiso 1 1 calc R U . . .
H44C H 0.081588 0.527619 0.469673 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4324(2) 0.31182(18) 0.89593(14) 0.0262(5) Uani 1 1 d . . . . .
C46 C 0.1345(2) 0.47940(17) 0.60730(14) 0.0272(5) Uani 1 1 d . . . . .
H46A H 0.062519 0.461868 0.612570 0.041 Uiso 1 1 calc R U . . .
H46B H 0.127023 0.542076 0.616733 0.041 Uiso 1 1 calc R U . . .
H46C H 0.167279 0.433510 0.645806 0.041 Uiso 1 1 calc R U . . .
C2 C 0.62300(19) 0.11609(18) 0.64451(14) 0.0274(5) Uani 1 1 d . . . . .
C22 C 0.1401(2) 0.48141(17) 0.81030(13) 0.0257(5) Uani 1 1 d . . . . .
H22A H 0.178293 0.432681 0.782809 0.039 Uiso 1 1 calc R U . . .
H22B H 0.139911 0.542594 0.772122 0.039 Uiso 1 1 calc R U . . .
H22C H 0.064995 0.466620 0.837508 0.039 Uiso 1 1 calc R U . . .
C48 C 0.4512(2) 0.31039(18) 0.49684(14) 0.0277(5) Uani 1 1 d . . . . .
C41 C 0.4115(2) 0.31554(19) 0.31567(14) 0.0311(5) Uani 1 1 d . . . . .
H41A H 0.464506 0.290214 0.346350 0.047 Uiso 1 1 calc R U . . .
H41B H 0.449603 0.344175 0.261150 0.047 Uiso 1 1 calc R U . . .
H41C H 0.371811 0.264507 0.316759 0.047 Uiso 1 1 calc R U . . .
C23 C 0.31247(19) 0.51470(17) 0.82379(13) 0.0259(5) Uani 1 1 d . . . . .
H23A H 0.353887 0.515076 0.860204 0.039 Uiso 1 1 calc R U . . .
H23B H 0.306306 0.577881 0.789291 0.039 Uiso 1 1 calc R U . . .
H23C H 0.350071 0.470060 0.791895 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3518(2) 0.32636(19) 1.09722(15) 0.0305(5) Uani 1 1 d . . . . .
H27A H 0.305029 0.279606 1.136018 0.046 Uiso 1 1 calc R U . . .
H27B H 0.384629 0.356826 1.124380 0.046 Uiso 1 1 calc R U . . .
H27C H 0.409363 0.295161 1.061525 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3532(2) 0.48187(19) 1.00239(15) 0.0307(5) Uani 1 1 d . . . . .
H26A H 0.417154 0.459025 0.965243 0.046 Uiso 1 1 calc R U . . .
H26B H 0.376848 0.506362 1.038255 0.046 Uiso 1 1 calc R U . . .
H26C H 0.310817 0.532133 0.973322 0.046 Uiso 1 1 calc R U . . .
C25 C 0.1828(2) 0.43851(19) 1.10829(14) 0.0292(5) Uani 1 1 d . . . . .
H25A H 0.138227 0.486155 1.079045 0.044 Uiso 1 1 calc R U . . .
H25B H 0.207281 0.466637 1.141572 0.044 Uiso 1 1 calc R U . . .
H25C H 0.139623 0.386302 1.141346 0.044 Uiso 1 1 calc R U . . .
C42 C 0.3949(2) 0.47433(18) 0.33659(14) 0.0303(5) Uani 1 1 d . . . . .
H42A H 0.345567 0.525319 0.355935 0.045 Uiso 1 1 calc R U . . .
H42B H 0.428358 0.496401 0.280025 0.045 Uiso 1 1 calc R U . . .
H42C H 0.451749 0.454936 0.364300 0.045 Uiso 1 1 calc R U . . .
C10 C 0.6396(2) 0.1255(2) 0.84189(15) 0.0317(6) Uani 1 1 d . . . . .
H10A H 0.640616 0.193100 0.835117 0.048 Uiso 1 1 calc R U . . .
H10B H 0.711495 0.093408 0.844313 0.048 Uiso 1 1 calc R U . . .
H10C H 0.585241 0.100286 0.890821 0.048 Uiso 1 1 calc R U . . .
C28 C 0.36130(19) 0.14686(18) 0.96500(13) 0.0259(5) Uani 1 1 d . . . . .
C45 C 0.31544(19) 0.51521(17) 0.51790(14) 0.0264(5) Uani 1 1 d . . . . .
H45A H 0.346885 0.473818 0.559153 0.040 Uiso 1 1 calc R U . . .
H45B H 0.302173 0.579550 0.524679 0.040 Uiso 1 1 calc R U . . .
H45C H 0.366102 0.514379 0.466220 0.040 Uiso 1 1 calc R U . . .
C40 C 0.2415(2) 0.42229(19) 0.30752(14) 0.0327(6) Uani 1 1 d . . . . .
H40A H 0.205129 0.367666 0.311910 0.049 Uiso 1 1 calc R U . . .
H40B H 0.274598 0.450821 0.251926 0.049 Uiso 1 1 calc R U . . .
H40C H 0.188230 0.468529 0.330855 0.049 Uiso 1 1 calc R U . . .
C47 C 0.3855(2) 0.14320(19) 0.52844(15) 0.0296(5) Uani 1 1 d . . . . .
C38 C 0.0982(3) 0.1100(2) 0.66023(15) 0.0407(7) Uani 1 1 d . . . . .
H38A H 0.170838 0.085568 0.666744 0.061 Uiso 1 1 calc R U . . .
H38B H 0.049146 0.059837 0.684659 0.061 Uiso 1 1 calc R U . . .
H38C H 0.070408 0.162321 0.685475 0.061 Uiso 1 1 calc R U . . .
C36 C -0.0094(2) 0.17912(19) 0.56106(18) 0.0387(6) Uani 1 1 d . . . . .
H36A H -0.039634 0.232342 0.584904 0.058 Uiso 1 1 calc R U . . .
H36B H -0.056845 0.127898 0.586147 0.058 Uiso 1 1 calc R U . . .
H36C H -0.004237 0.199148 0.504681 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1196(2) 0.07047(18) 1.07797(16) 0.0359(6) Uani 1 1 d . . . . .
H19A H 0.191308 0.045948 1.050107 0.054 Uiso 1 1 calc R U . . .
H19B H 0.069661 0.021042 1.097315 0.054 Uiso 1 1 calc R U . . .
H19C H 0.126043 0.090675 1.122513 0.054 Uiso 1 1 calc R U . . .
C37 C 0.1515(2) 0.06342(17) 0.53307(15) 0.0309(5) Uani 1 1 d . . . . .
H37A H 0.159552 0.086278 0.476402 0.046 Uiso 1 1 calc R U . . .
H37B H 0.102272 0.013369 0.555246 0.046 Uiso 1 1 calc R U . . .
H37C H 0.222822 0.038656 0.542155 0.046 Uiso 1 1 calc R U . . .
C17 C -0.0384(2) 0.1891(2) 1.06604(19) 0.0455(7) Uani 1 1 d . . . . .
H17A H -0.034238 0.206140 1.112651 0.068 Uiso 1 1 calc R U . . .
H17B H -0.087078 0.139095 1.082266 0.068 Uiso 1 1 calc R U . . .
H17C H -0.066645 0.244377 1.031337 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5148(2) -0.04416(18) 0.84299(15) 0.0334(6) Uani 1 1 d . . . . .
H9A H 0.494539 -0.021831 0.891115 0.050 Uiso 1 1 calc R U . . .
H9B H 0.570588 -0.097478 0.846689 0.050 Uiso 1 1 calc R U . . .
H9C H 0.450593 -0.064174 0.836564 0.050 Uiso 1 1 calc R U . . .
C7 C 0.6634(2) 0.1387(2) 0.55698(15) 0.0439(7) Uani 1 1 d . . . . .
H7A H 0.614596 0.116552 0.535609 0.066 Uiso 1 1 calc R U . . .
H7B H 0.736762 0.107392 0.541518 0.066 Uiso 1 1 calc R U . . .
H7C H 0.665543 0.206895 0.536283 0.066 Uiso 1 1 calc R U . . .
C8 C 0.5358(3) -0.0389(2) 0.66845(19) 0.0439(7) Uani 1 1 d . . . . .
H8A H 0.465818 -0.059486 0.703621 0.066 Uiso 1 1 calc R U . . .
H8B H 0.591699 -0.092203 0.670687 0.066 Uiso 1 1 calc R U . . .
H8C H 0.529529 -0.014913 0.614461 0.066 Uiso 1 1 calc R U . . .
C6 C 0.7110(2) 0.2465(2) 0.66903(19) 0.0430(7) Uani 1 1 d . . . . .
H6A H 0.704566 0.283427 0.617026 0.064 Uiso 1 1 calc R U . . .
H6B H 0.787673 0.225752 0.666359 0.064 Uiso 1 1 calc R U . . .
H6C H 0.682020 0.285390 0.706994 0.064 Uiso 1 1 calc R U . . .
C18 C 0.0686(3) 0.12282(19) 0.95155(15) 0.0368(6) Uani 1 1 d . . . . .
H18A H 0.047598 0.177643 0.912832 0.055 Uiso 1 1 calc R U . . .
H18B H 0.014013 0.077419 0.969291 0.055 Uiso 1 1 calc R U . . .
H18C H 0.139529 0.093303 0.927422 0.055 Uiso 1 1 calc R U . . .
C49 C 1.1812(3) -0.1900(2) 0.6786(2) 0.0638(10) Uani 1 1 d D . . . .
H49B H 1.141364 -0.206340 0.735100 0.077 Uiso 0.7 1 calc R U P C 1
H49A H 1.135283 -0.141015 0.650506 0.077 Uiso 0.7 1 calc R U P C 1
H49D H 1.161805 -0.139685 0.635293 0.077 Uiso 0.3 1 calc R U P C 2
H49C H 1.112661 -0.207079 0.719358 0.077 Uiso 0.3 1 calc R U P C 2
C50 C 0.3083(3) 0.7486(3) -0.01407(19) 0.0580(9) Uani 1 1 d . . . . .
H50A H 0.370093 0.722641 0.008984 0.070 Uiso 0.55 1 calc R U P B 1
H50B H 0.246051 0.711089 0.016968 0.070 Uiso 0.55 1 calc R U P B 1
H50C H 0.237016 0.722909 0.013187 0.070 Uiso 0.45 1 calc R U P B 2
H50D H 0.362445 0.708337 0.011958 0.070 Uiso 0.45 1 calc R U P B 2
Cl2 Cl 1.2408(8) -0.2876(4) 0.6422(4) 0.105(3) Uani 0.3 1 d D U P C 2
Cl3 Cl 1.2584(5) -0.1447(5) 0.7187(4) 0.145(3) Uani 0.3 1 d D U P C 2
Cl6 Cl 0.3002(5) 0.8525(6) -0.0031(4) 0.099(2) Uani 0.45 1 d . . P B 2
P5A P 0.854(2) -0.123(2) 0.7098(17) 0.073(5) Uani 0.1 1 d . U P D 2
F4A F 0.760(4) -0.129(4) 0.781(3) 0.088(12) Uani 0.1 1 d . U P D 2
F2A F 0.948(2) -0.0989(19) 0.6332(16) 0.056(6) Uani 0.1 1 d . U P D 2
F3A F 0.9340(16) -0.154(2) 0.7591(11) 0.072(6) Uani 0.1 1 d . U P D 2
F5A F 0.844(2) -0.0157(15) 0.7077(16) 0.085(7) Uani 0.1 1 d . U P D 2
F1A F 0.7686(14) -0.0942(19) 0.6569(11) 0.055(4) Uani 0.1 1 d . U P D 2
F6A F 0.861(2) -0.2183(16) 0.6954(18) 0.088(6) Uani 0.1 1 d . U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.3784(5) . ?
Rh1 P3 2.3931(6) . ?
Rh1 P4 2.4714(6) . ?
Rh1 P2 2.4605(6) . ?
Rh1 C5 2.239(2) . ?
Rh1 C4 2.206(2) . ?
Rh1 C1 2.210(2) . ?
Rh1 C3 2.202(2) . ?
Rh1 C2 2.223(2) . ?
Fe1 P1 2.2100(6) . ?
Fe1 C14 2.135(2) . ?
Fe1 C11 2.132(2) . ?
Fe1 C13 2.143(2) . ?
Fe1 C12 2.119(2) . ?
Fe1 C15 2.094(2) . ?
Fe1 C29 1.787(2) . ?
Fe1 C28 1.782(3) . ?
Fe2 P3 2.2091(6) . ?
Fe2 C30 2.128(2) . ?
Fe2 C34 2.111(2) . ?
Fe2 C33 2.142(2) . ?
Fe2 C31 2.093(2) . ?
Fe2 C32 2.125(2) . ?
Fe2 C48 1.781(3) . ?
Fe2 C47 1.773(3) . ?
P1 P4 2.1456(8) . ?
P1 P2 2.1447(8) . ?
P3 P4 2.1459(8) . ?
P3 P2 2.1433(8) . ?
P6 F10 1.6166(14) . ?
P6 F9 1.5945(16) . ?
P6 F11 1.6170(15) . ?
P6 F12 1.6042(15) . ?
P6 F7 1.5887(17) . ?
P6 F8 1.5992(15) . ?
P5 F4 1.606(5) . ?
P5 F2 1.596(3) . ?
P5 F3 1.603(3) . ?
P5 F5 1.586(2) . ?
P5 F1 1.573(3) . ?
P5 F6 1.584(2) . ?
Cl5 C50 1.753(3) . ?
Cl7 C50 1.863(7) . ?
Cl1 C49 1.738(3) . ?
Cl4 C49 1.764(3) . ?
O1 C28 1.136(3) . ?
O2 C29 1.132(3) . ?
O4 C48 1.132(3) . ?
O3 C47 1.138(3) . ?
C14 C13 1.471(3) . ?
C14 C15 1.425(3) . ?
C14 C24 1.538(3) . ?
C11 C12 1.426(3) . ?
C11 C15 1.427(3) . ?
C11 C16 1.511(3) . ?
C20 C13 1.542(3) . ?
C20 C21 1.541(3) . ?
C20 C22 1.541(3) . ?
C20 C23 1.535(3) . ?
C30 C34 1.417(3) . ?
C30 C35 1.516(3) . ?
C30 C31 1.424(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.432(3) . ?
C33 C43 1.535(3) . ?
C33 C32 1.470(3) . ?
C35 C38 1.526(3) . ?
C35 C36 1.539(3) . ?
C35 C37 1.530(3) . ?
C13 C12 1.431(3) . ?
C39 C32 1.543(3) . ?
C39 C41 1.541(3) . ?
C39 C42 1.530(3) . ?
C39 C40 1.543(3) . ?
C43 C44 1.543(3) . ?
C43 C46 1.541(3) . ?
C43 C45 1.534(3) . ?
C12 H12 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.428(3) . ?
C5 C4 1.422(3) . ?
C5 C1 1.431(3) . ?
C5 C10 1.492(3) . ?
C15 H15 0.9500 . ?
C4 C3 1.435(3) . ?
C4 C9 1.492(3) . ?
C24 C27 1.545(3) . ?
C24 C26 1.523(3) . ?
C24 C25 1.552(3) . ?
C1 C2 1.434(3) . ?
C1 C6 1.489(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 C2 1.422(4) . ?
C3 C8 1.489(3) . ?
C16 C19 1.526(3) . ?
C16 C17 1.538(3) . ?
C16 C18 1.528(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C2 C7 1.492(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C49 H49B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49D 0.9900 . ?
C49 H49C 0.9900 . ?
C49 Cl2 1.735(4) . ?
C49 Cl3 1.722(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 Cl6 1.598(8) . ?
P5A F4A 1.48(6) . ?
P5A F2A 1.56(4) . ?
P5A F3A 1.51(3) . ?
P5A F5A 1.57(4) . ?
P5A F1A 1.62(3) . ?
P5A F6A 1.50(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 P3 73.175(19) . . ?
P1 Rh1 P4 52.472(19) . . ?
P1 Rh1 P2 52.586(19) . . ?
P3 Rh1 P4 52.321(19) . . ?
P3 Rh1 P2 52.387(19) . . ?
P2 Rh1 P4 81.22(2) . . ?
C5 Rh1 P1 110.41(6) . . ?
C5 Rh1 P3 171.27(6) . . ?
C5 Rh1 P4 136.28(6) . . ?
C5 Rh1 P2 122.92(6) . . ?
C4 Rh1 P1 119.01(6) . . ?
C4 Rh1 P3 148.42(6) . . ?
C4 Rh1 P4 109.50(6) . . ?
C4 Rh1 P2 158.80(6) . . ?
C4 Rh1 C5 37.32(8) . . ?
C4 Rh1 C1 62.99(9) . . ?
C4 Rh1 C2 63.05(8) . . ?
C1 Rh1 P1 130.02(6) . . ?
C1 Rh1 P3 134.09(6) . . ?
C1 Rh1 P4 172.49(6) . . ?
C1 Rh1 P2 105.88(6) . . ?
C1 Rh1 C5 37.50(8) . . ?
C1 Rh1 C2 37.73(9) . . ?
C3 Rh1 P1 151.49(7) . . ?
C3 Rh1 P3 118.09(6) . . ?
C3 Rh1 P4 111.40(7) . . ?
C3 Rh1 P2 155.58(7) . . ?
C3 Rh1 C5 62.70(8) . . ?
C3 Rh1 C4 38.01(8) . . ?
C3 Rh1 C1 62.99(9) . . ?
C3 Rh1 C2 37.48(9) . . ?
C2 Rh1 P1 166.96(7) . . ?
C2 Rh1 P3 112.17(6) . . ?
C2 Rh1 P4 140.37(7) . . ?
C2 Rh1 P2 120.34(7) . . ?
C2 Rh1 C5 62.63(8) . . ?
C14 Fe1 P1 145.34(6) . . ?
C14 Fe1 C13 40.23(8) . . ?
C11 Fe1 P1 109.25(6) . . ?
C11 Fe1 C14 66.88(8) . . ?
C11 Fe1 C13 66.92(8) . . ?
C13 Fe1 P1 105.43(6) . . ?
C12 Fe1 P1 89.20(6) . . ?
C12 Fe1 C14 65.99(8) . . ?
C12 Fe1 C11 39.19(8) . . ?
C12 Fe1 C13 39.23(8) . . ?
C15 Fe1 P1 148.70(6) . . ?
C15 Fe1 C14 39.38(8) . . ?
C15 Fe1 C11 39.45(8) . . ?
C15 Fe1 C13 66.41(8) . . ?
C15 Fe1 C12 65.14(8) . . ?
C29 Fe1 P1 90.15(7) . . ?
C29 Fe1 C14 91.55(9) . . ?
C29 Fe1 C11 158.20(9) . . ?
C29 Fe1 C13 99.02(10) . . ?
C29 Fe1 C12 135.55(10) . . ?
C29 Fe1 C15 120.54(9) . . ?
C28 Fe1 P1 93.63(7) . . ?
C28 Fe1 C14 120.78(9) . . ?
C28 Fe1 C11 94.86(10) . . ?
C28 Fe1 C13 156.95(9) . . ?
C28 Fe1 C12 130.72(10) . . ?
C28 Fe1 C15 90.57(10) . . ?
C28 Fe1 C29 93.68(11) . . ?
C30 Fe2 P3 110.69(6) . . ?
C30 Fe2 C33 66.83(8) . . ?
C34 Fe2 P3 91.02(6) . . ?
C34 Fe2 C30 39.05(8) . . ?
C34 Fe2 C33 39.34(8) . . ?
C34 Fe2 C32 66.35(8) . . ?
C33 Fe2 P3 107.04(6) . . ?
C31 Fe2 P3 150.11(6) . . ?
C31 Fe2 C30 39.43(8) . . ?
C31 Fe2 C34 65.05(8) . . ?
C31 Fe2 C33 66.28(8) . . ?
C31 Fe2 C32 39.56(8) . . ?
C32 Fe2 P3 146.83(6) . . ?
C32 Fe2 C30 67.19(8) . . ?
C32 Fe2 C33 40.31(8) . . ?
C48 Fe2 P3 88.99(8) . . ?
C48 Fe2 C30 157.98(10) . . ?
C48 Fe2 C34 135.33(10) . . ?
C48 Fe2 C33 98.71(10) . . ?
C48 Fe2 C31 120.46(10) . . ?
C48 Fe2 C32 90.97(10) . . ?
C47 Fe2 P3 93.54(8) . . ?
C47 Fe2 C30 93.67(10) . . ?
C47 Fe2 C34 129.65(10) . . ?
C47 Fe2 C33 155.40(9) . . ?
C47 Fe2 C31 89.16(10) . . ?
C47 Fe2 C32 119.49(10) . . ?
C47 Fe2 C48 94.90(12) . . ?
Fe1 P1 Rh1 135.36(3) . . ?
P4 P1 Rh1 65.99(2) . . ?
P4 P1 Fe1 133.87(3) . . ?
P2 P1 Rh1 65.67(2) . . ?
P2 P1 Fe1 128.43(3) . . ?
P2 P1 P4 96.88(3) . . ?
Fe2 P3 Rh1 134.42(3) . . ?
P4 P3 Rh1 65.72(2) . . ?
P4 P3 Fe2 135.01(3) . . ?
P2 P3 Rh1 65.42(2) . . ?
P2 P3 Fe2 127.53(3) . . ?
P2 P3 P4 96.91(3) . . ?
P1 P4 Rh1 61.54(2) . . ?
P1 P4 P3 83.02(3) . . ?
P3 P4 Rh1 61.96(2) . . ?
P1 P2 Rh1 61.74(2) . . ?
P3 P2 Rh1 62.19(2) . . ?
P3 P2 P1 83.10(3) . . ?
F10 P6 F11 89.24(8) . . ?
F9 P6 F10 89.72(8) . . ?
F9 P6 F11 89.31(8) . . ?
F9 P6 F12 89.79(8) . . ?
F9 P6 F8 90.27(9) . . ?
F12 P6 F10 89.83(8) . . ?
F12 P6 F11 178.71(9) . . ?
F7 P6 F10 89.60(9) . . ?
F7 P6 F9 179.20(9) . . ?
F7 P6 F11 90.26(9) . . ?
F7 P6 F12 90.63(9) . . ?
F7 P6 F8 90.41(9) . . ?
F8 P6 F10 179.37(9) . . ?
F8 P6 F11 90.13(9) . . ?
F8 P6 F12 90.80(9) . . ?
F2 P5 F4 178.9(2) . . ?
F2 P5 F3 90.02(16) . . ?
F3 P5 F4 88.84(19) . . ?
F5 P5 F4 90.54(16) . . ?
F5 P5 F2 89.43(16) . . ?
F5 P5 F3 88.05(15) . . ?
F1 P5 F4 90.6(2) . . ?
F1 P5 F2 90.55(15) . . ?
F1 P5 F3 179.4(2) . . ?
F1 P5 F5 92.03(16) . . ?
F1 P5 F6 89.65(17) . . ?
F6 P5 F4 89.32(17) . . ?
F6 P5 F2 90.68(17) . . ?
F6 P5 F3 90.26(17) . . ?
F6 P5 F5 178.3(2) . . ?
C13 C14 Fe1 70.15(11) . . ?
C13 C14 C24 134.8(2) . . ?
C15 C14 Fe1 68.73(12) . . ?
C15 C14 C13 106.45(18) . . ?
C15 C14 C24 118.02(19) . . ?
C24 C14 Fe1 132.79(15) . . ?
C12 C11 Fe1 69.91(12) . . ?
C12 C11 C15 105.32(19) . . ?
C12 C11 C16 126.88(19) . . ?
C15 C11 Fe1 68.84(12) . . ?
C15 C11 C16 126.76(19) . . ?
C16 C11 Fe1 134.37(16) . . ?
C21 C20 C13 109.20(17) . . ?
C21 C20 C22 106.33(19) . . ?
C22 C20 C13 109.86(18) . . ?
C23 C20 C13 113.99(19) . . ?
C23 C20 C21 110.52(19) . . ?
C23 C20 C22 106.65(18) . . ?
C34 C30 Fe2 69.83(12) . . ?
C34 C30 C35 126.2(2) . . ?
C34 C30 C31 105.44(19) . . ?
C35 C30 Fe2 133.61(16) . . ?
C31 C30 Fe2 68.95(12) . . ?
C31 C30 C35 127.5(2) . . ?
Fe2 C34 H34 124.6 . . ?
C30 C34 Fe2 71.12(12) . . ?
C30 C34 H34 124.4 . . ?
C30 C34 C33 111.25(19) . . ?
C33 C34 Fe2 71.47(12) . . ?
C33 C34 H34 124.4 . . ?
C34 C33 Fe2 69.19(12) . . ?
C34 C33 C43 120.72(19) . . ?
C34 C33 C32 106.04(18) . . ?
C43 C33 Fe2 132.76(14) . . ?
C32 C33 Fe2 69.25(12) . . ?
C32 C33 C43 132.61(19) . . ?
C30 C35 C38 111.10(19) . . ?
C30 C35 C36 105.04(19) . . ?
C30 C35 C37 112.41(19) . . ?
C38 C35 C36 110.4(2) . . ?
C38 C35 C37 109.3(2) . . ?
C37 C35 C36 108.5(2) . . ?
C14 C13 Fe1 69.62(12) . . ?
C14 C13 C20 133.09(19) . . ?
C20 C13 Fe1 131.25(14) . . ?
C12 C13 Fe1 69.47(12) . . ?
C12 C13 C14 105.93(18) . . ?
C12 C13 C20 120.49(18) . . ?
C41 C39 C32 110.50(19) . . ?
C41 C39 C40 108.62(19) . . ?
C42 C39 C32 117.15(19) . . ?
C42 C39 C41 106.7(2) . . ?
C42 C39 C40 108.8(2) . . ?
C40 C39 C32 104.82(18) . . ?
C33 C43 C44 108.72(18) . . ?
C33 C43 C46 109.78(18) . . ?
C46 C43 C44 106.60(19) . . ?
C45 C43 C33 114.44(19) . . ?
C45 C43 C44 110.48(19) . . ?
C45 C43 C46 106.51(18) . . ?
Fe1 C12 H12 125.0 . . ?
C11 C12 Fe1 70.90(12) . . ?
C11 C12 C13 111.20(18) . . ?
C11 C12 H12 124.4 . . ?
C13 C12 Fe1 71.30(12) . . ?
C13 C12 H12 124.4 . . ?
Fe2 C31 H31 124.1 . . ?
C30 C31 Fe2 71.62(12) . . ?
C30 C31 H31 124.4 . . ?
C30 C31 C32 111.22(19) . . ?
C32 C31 Fe2 71.44(12) . . ?
C32 C31 H31 124.4 . . ?
C33 C32 Fe2 70.45(11) . . ?
C33 C32 C39 135.2(2) . . ?
C39 C32 Fe2 131.73(15) . . ?
C31 C32 Fe2 69.00(12) . . ?
C31 C32 C33 106.05(18) . . ?
C31 C32 C39 118.02(19) . . ?
C4 C5 Rh1 70.08(12) . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 C10 127.1(2) . . ?
C1 C5 Rh1 70.16(12) . . ?
C1 C5 C10 124.3(2) . . ?
C10 C5 Rh1 132.26(16) . . ?
Fe1 C15 H15 123.5 . . ?
C14 C15 Fe1 71.89(12) . . ?
C14 C15 C11 111.08(19) . . ?
C14 C15 H15 124.5 . . ?
C11 C15 Fe1 71.71(12) . . ?
C11 C15 H15 124.5 . . ?
C5 C4 Rh1 72.60(13) . . ?
C5 C4 C3 107.9(2) . . ?
C5 C4 C9 126.7(2) . . ?
C3 C4 Rh1 70.83(13) . . ?
C3 C4 C9 125.0(2) . . ?
C9 C4 Rh1 127.91(16) . . ?
C14 C24 C27 110.34(19) . . ?
C14 C24 C25 104.66(18) . . ?
C27 C24 C25 108.31(19) . . ?
C26 C24 C14 117.15(19) . . ?
C26 C24 C27 107.3(2) . . ?
C26 C24 C25 108.7(2) . . ?
C5 C1 Rh1 72.34(12) . . ?
C5 C1 C2 108.1(2) . . ?
C5 C1 C6 124.8(2) . . ?
C2 C1 Rh1 71.62(13) . . ?
C2 C1 C6 126.9(2) . . ?
C6 C1 Rh1 126.17(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C3 Rh1 71.16(12) . . ?
C4 C3 C8 123.9(2) . . ?
C2 C3 Rh1 72.08(13) . . ?
C2 C3 C4 108.3(2) . . ?
C2 C3 C8 127.2(2) . . ?
C8 C3 Rh1 129.79(18) . . ?
C11 C16 C19 112.86(19) . . ?
C11 C16 C17 105.23(19) . . ?
C11 C16 C18 111.30(18) . . ?
C19 C16 C17 108.5(2) . . ?
C19 C16 C18 109.2(2) . . ?
C18 C16 C17 109.6(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2 C29 Fe1 179.1(3) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C1 C2 Rh1 70.65(12) . . ?
C1 C2 C7 125.4(3) . . ?
C3 C2 Rh1 70.44(12) . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 C7 126.3(2) . . ?
C7 C2 Rh1 131.03(17) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C48 Fe2 179.4(3) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C28 Fe1 177.9(2) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C47 Fe2 177.6(2) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cl1 C49 Cl4 110.8(2) . . ?
Cl1 C49 H49B 109.5 . . ?
Cl1 C49 H49A 109.5 . . ?
Cl4 C49 H49B 109.5 . . ?
Cl4 C49 H49A 109.5 . . ?
H49B C49 H49A 108.1 . . ?
H49D C49 H49C 107.3 . . ?
Cl2 C49 H49D 108.2 . . ?
Cl2 C49 H49C 108.2 . . ?
Cl3 C49 H49D 108.2 . . ?
Cl3 C49 H49C 108.2 . . ?
Cl3 C49 Cl2 116.4(5) . . ?
Cl5 C50 Cl7 109.8(3) . . ?
Cl5 C50 H50A 109.7 . . ?
Cl5 C50 H50B 109.7 . . ?
Cl5 C50 H50C 108.6 . . ?
Cl5 C50 H50D 108.6 . . ?
Cl7 C50 H50A 109.7 . . ?
Cl7 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
H50C C50 H50D 107.5 . . ?
Cl6 C50 Cl5 114.8(3) . . ?
Cl6 C50 H50C 108.6 . . ?
Cl6 C50 H50D 108.6 . . ?
F4A P5A F2A 171(3) . . ?
F4A P5A F3A 92(3) . . ?
F4A P5A F5A 85(3) . . ?
F4A P5A F1A 88(3) . . ?
F4A P5A F6A 101(3) . . ?
F2A P5A F5A 86(2) . . ?
F2A P5A F1A 89(2) . . ?
F3A P5A F2A 91(2) . . ?
F3A P5A F5A 96(2) . . ?
F3A P5A F1A 178(3) . . ?
F5A P5A F1A 86(2) . . ?
F6A P5A F2A 88(2) . . ?
F6A P5A F3A 94(3) . . ?
F6A P5A F5A 168(3) . . ?
F6A P5A F1A 84(2) . . ?

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
Rh1 C5 C4 C3 62.43(15) . . . . ?
Rh1 C5 C4 C9 -124.7(2) . . . . ?
Rh1 C5 C1 C2 -63.10(15) . . . . ?
Rh1 C5 C1 C6 122.2(2) . . . . ?
Rh1 C4 C3 C2 62.92(15) . . . . ?
Rh1 C4 C3 C8 -125.8(2) . . . . ?
Rh1 C1 C2 C3 -61.05(15) . . . . ?
Rh1 C1 C2 C7 127.2(2) . . . . ?
Rh1 C3 C2 C1 61.18(15) . . . . ?
Rh1 C3 C2 C7 -127.1(2) . . . . ?
Fe1 C14 C13 C20 -128.0(2) . . . . ?
Fe1 C14 C13 C12 60.33(14) . . . . ?
Fe1 C14 C15 C11 -61.31(15) . . . . ?
Fe1 C14 C24 C27 -49.3(3) . . . . ?
Fe1 C14 C24 C26 73.9(3) . . . . ?
Fe1 C14 C24 C25 -165.61(18) . . . . ?
Fe1 C11 C12 C13 -60.11(15) . . . . ?
Fe1 C11 C15 C14 61.42(15) . . . . ?
Fe1 C11 C16 C19 64.7(3) . . . . ?
Fe1 C11 C16 C17 -177.19(19) . . . . ?
Fe1 C11 C16 C18 -58.6(3) . . . . ?
Fe1 C13 C12 C11 59.88(15) . . . . ?
Fe2 C30 C34 C33 60.44(15) . . . . ?
Fe2 C30 C35 C38 50.9(3) . . . . ?
Fe2 C30 C35 C36 170.23(18) . . . . ?
Fe2 C30 C35 C37 -72.0(3) . . . . ?
Fe2 C30 C31 C32 -60.74(15) . . . . ?
Fe2 C34 C33 C43 -128.24(18) . . . . ?
Fe2 C34 C33 C32 59.76(14) . . . . ?
Fe2 C33 C43 C44 158.62(17) . . . . ?
Fe2 C33 C43 C46 -85.1(2) . . . . ?
Fe2 C33 C43 C45 34.6(3) . . . . ?
Fe2 C33 C32 C39 -130.2(3) . . . . ?
Fe2 C33 C32 C31 60.14(14) . . . . ?
Fe2 C31 C32 C33 -61.09(14) . . . . ?
Fe2 C31 C32 C39 127.11(19) . . . . ?
C14 C13 C12 Fe1 -60.43(14) . . . . ?
C14 C13 C12 C11 -0.5(2) . . . . ?
C20 C13 C12 Fe1 126.62(18) . . . . ?
C20 C13 C12 C11 -173.50(18) . . . . ?
C30 C34 C33 Fe2 -60.23(15) . . . . ?
C30 C34 C33 C43 171.53(18) . . . . ?
C30 C34 C33 C32 -0.5(2) . . . . ?
C30 C31 C32 Fe2 60.84(15) . . . . ?
C30 C31 C32 C33 -0.2(2) . . . . ?
C30 C31 C32 C39 -172.05(19) . . . . ?
C34 C30 C35 C38 -45.3(3) . . . . ?
C34 C30 C35 C36 74.1(3) . . . . ?
C34 C30 C35 C37 -168.1(2) . . . . ?
C34 C30 C31 Fe2 60.69(14) . . . . ?
C34 C30 C31 C32 0.0(2) . . . . ?
C34 C33 C43 C44 -112.1(2) . . . . ?
C34 C33 C43 C46 4.1(3) . . . . ?
C34 C33 C43 C45 123.8(2) . . . . ?
C34 C33 C32 Fe2 -59.72(14) . . . . ?
C34 C33 C32 C39 170.1(2) . . . . ?
C34 C33 C32 C31 0.4(2) . . . . ?
C35 C30 C34 Fe2 129.9(2) . . . . ?
C35 C30 C34 C33 -169.6(2) . . . . ?
C35 C30 C31 Fe2 -129.5(2) . . . . ?
C35 C30 C31 C32 169.7(2) . . . . ?
C13 C14 C15 Fe1 60.34(14) . . . . ?
C13 C14 C15 C11 -1.0(2) . . . . ?
C13 C14 C24 C27 -154.8(2) . . . . ?
C13 C14 C24 C26 -31.6(4) . . . . ?
C13 C14 C24 C25 88.9(3) . . . . ?
C43 C33 C32 Fe2 129.6(2) . . . . ?
C43 C33 C32 C39 -0.5(4) . . . . ?
C43 C33 C32 C31 -170.2(2) . . . . ?
C12 C11 C15 Fe1 -60.79(14) . . . . ?
C12 C11 C15 C14 0.6(2) . . . . ?
C12 C11 C16 C19 162.3(2) . . . . ?
C12 C11 C16 C17 -79.5(3) . . . . ?
C12 C11 C16 C18 39.1(3) . . . . ?
C31 C30 C34 Fe2 -60.11(14) . . . . ?
C31 C30 C34 C33 0.3(2) . . . . ?
C31 C30 C35 C38 147.0(2) . . . . ?
C31 C30 C35 C36 -93.7(3) . . . . ?
C31 C30 C35 C37 24.1(3) . . . . ?
C32 C33 C43 C44 57.4(3) . . . . ?
C32 C33 C43 C46 173.7(2) . . . . ?
C32 C33 C43 C45 -66.7(3) . . . . ?
C5 C4 C3 Rh1 -63.58(15) . . . . ?
C5 C4 C3 C2 -0.7(2) . . . . ?
C5 C4 C3 C8 170.6(2) . . . . ?
C5 C1 C2 Rh1 63.56(15) . . . . ?
C5 C1 C2 C3 2.5(2) . . . . ?
C5 C1 C2 C7 -169.3(2) . . . . ?
C15 C14 C13 Fe1 -59.43(14) . . . . ?
C15 C14 C13 C20 172.6(2) . . . . ?
C15 C14 C13 C12 0.9(2) . . . . ?
C15 C14 C24 C27 36.8(3) . . . . ?
C15 C14 C24 C26 160.0(2) . . . . ?
C15 C14 C24 C25 -79.5(2) . . . . ?
C15 C11 C12 Fe1 60.08(14) . . . . ?
C15 C11 C12 C13 0.0(2) . . . . ?
C15 C11 C16 C19 -31.1(3) . . . . ?
C15 C11 C16 C17 87.0(3) . . . . ?
C15 C11 C16 C18 -154.3(2) . . . . ?
C4 C5 C1 Rh1 60.16(15) . . . . ?
C4 C5 C1 C2 -2.9(2) . . . . ?
C4 C5 C1 C6 -177.6(2) . . . . ?
C4 C3 C2 Rh1 -62.32(15) . . . . ?
C4 C3 C2 C1 -1.1(2) . . . . ?
C4 C3 C2 C7 170.6(2) . . . . ?
C24 C14 C13 Fe1 131.2(3) . . . . ?
C24 C14 C13 C20 3.2(4) . . . . ?
C24 C14 C13 C12 -168.4(2) . . . . ?
C24 C14 C15 Fe1 -128.22(19) . . . . ?
C24 C14 C15 C11 170.47(18) . . . . ?
C1 C5 C4 Rh1 -60.21(15) . . . . ?
C1 C5 C4 C3 2.2(2) . . . . ?
C1 C5 C4 C9 175.1(2) . . . . ?
C21 C20 C13 Fe1 -159.77(16) . . . . ?
C21 C20 C13 C14 -59.0(3) . . . . ?
C21 C20 C13 C12 111.7(2) . . . . ?
C16 C11 C12 Fe1 -131.0(2) . . . . ?
C16 C11 C12 C13 168.9(2) . . . . ?
C16 C11 C15 Fe1 130.3(2) . . . . ?
C16 C11 C15 C14 -168.3(2) . . . . ?
C22 C20 C13 Fe1 84.0(2) . . . . ?
C22 C20 C13 C14 -175.3(2) . . . . ?
C22 C20 C13 C12 -4.6(3) . . . . ?
C41 C39 C32 Fe2 46.9(3) . . . . ?
C41 C39 C32 C33 152.1(2) . . . . ?
C41 C39 C32 C31 -39.1(3) . . . . ?
C23 C20 C13 Fe1 -35.6(3) . . . . ?
C23 C20 C13 C14 65.1(3) . . . . ?
C23 C20 C13 C12 -124.2(2) . . . . ?
C42 C39 C32 Fe2 -75.6(3) . . . . ?
C42 C39 C32 C33 29.6(4) . . . . ?
C42 C39 C32 C31 -161.6(2) . . . . ?
C10 C5 C4 Rh1 128.5(2) . . . . ?
C10 C5 C4 C3 -169.0(2) . . . . ?
C10 C5 C4 C9 3.8(4) . . . . ?
C10 C5 C1 Rh1 -128.3(2) . . . . ?
C10 C5 C1 C2 168.6(2) . . . . ?
C10 C5 C1 C6 -6.1(4) . . . . ?
C40 C39 C32 Fe2 163.75(17) . . . . ?
C40 C39 C32 C33 -91.1(3) . . . . ?
C40 C39 C32 C31 77.7(2) . . . . ?
C9 C4 C3 Rh1 123.4(2) . . . . ?
C9 C4 C3 C2 -173.7(2) . . . . ?
C9 C4 C3 C8 -2.4(4) . . . . ?
C8 C3 C2 Rh1 126.8(3) . . . . ?
C8 C3 C2 C1 -172.0(2) . . . . ?
C8 C3 C2 C7 -0.3(4) . . . . ?
C6 C1 C2 Rh1 -121.9(2) . . . . ?
C6 C1 C2 C3 177.1(2) . . . . ?
C6 C1 C2 C7 5.3(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 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.812
####################################################################### 
# 
# 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_jm203_2
_database_code_depnum_ccdc_archive 'CCDC 2051736'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_audit_creation_date             2020-08-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H73 Fe2 O3 P4 Ru, F6 P, 0.7(C4 H8 O1)'
_chemical_formula_sum            'C49.80 H78.60 F6 Fe2 O3.70 P5 Ru'
_chemical_formula_weight         1218.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C51 H73 F6 Fe2 O4 P5 Ru1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.66252(20)
_cell_length_b                   16.39571(14)
_cell_length_c                   20.2876(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.5480(11)
_cell_angle_gamma                90
_cell_volume                     6008.68(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33628
_cell_measurement_temperature    123.01(13)
_cell_measurement_theta_max      73.8960
_cell_measurement_theta_min      3.4390
_shelx_estimated_absorpt_T_max   0.496
_shelx_estimated_absorpt_T_min   0.195
_exptl_absorpt_coefficient_mu    7.558
_exptl_absorpt_correction_T_max  0.544
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 10 4 0.0489
-2 10 -2 0.0582
0 -10 6 0.0509
-1 -8 9 0.0457
2 -6 -11 0.1871
12 0 1 0.0248
-12 0 0 0.0724
5 3 10 0.0473
6 -4 -12 0.1897
12 -1 -3 0.0717
-5 -10 1 0.1156
5 -7 -10 0.1598
7 8 -7 0.1226
10 5 -1 0.0283

_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.108
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9983 10.0032 4.0025 -0.1879 -0.7559 0.6144
-1.9941 10.0008 -1.9980 -0.1906 -0.9386 0.1806
-0.0086 -9.9985 5.9979 0.3458 0.9879 0.0916
-1.0098 -7.9967 8.9985 0.3553 0.8820 0.3685
2.0050 -6.0057 -11.0020 0.0475 0.2207 -0.9836
11.9985 -0.0038 1.0027 -0.9202 0.4656 0.1742
-11.9992 0.0042 -0.0027 0.9207 -0.4352 -0.1019
4.9940 3.0026 10.0027 -0.4821 0.2443 0.8681
6.0063 -4.0073 -12.0007 -0.3285 0.1743 -0.9535
12.0009 -1.0055 -2.9978 -0.8877 0.4243 -0.1492
-5.0048 -9.9988 0.9964 0.7272 0.6543 -0.3123
5.0037 -7.0064 -10.0015 -0.1479 0.4405 -0.9201
7.0080 7.9955 -6.9970 -0.8147 -0.6035 -0.1729
10.0023 4.9966 -0.9966 -0.9393 -0.0704 0.1837

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63495
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.387
_diffrn_reflns_theta_min         2.446
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -21.00   1.00    5.00    --  -44.08 -38.00 150.00   94
  2  ω    -50.00  27.00   1.00    5.00    --  -44.08  38.00   0.00   77
  3  ω    -50.00  27.00   1.00    5.00    --  -44.08  38.00 120.00   77
  4  ω    -50.00  27.00   1.00    5.00    --  -44.08  38.00  90.00   77
  5  ω     32.00  91.00   1.00   20.00    --  104.50 -30.00 -90.00   59
  6  ω     36.00  98.00   1.00   20.00    --  104.50 -45.00 120.00   62
  7  ω     36.00  98.00   1.00   20.00    --  104.50 -45.00  60.00   62
  8  ω     32.00  91.00   1.00   20.00    --  104.50 -30.00   0.00   59
  9  ω     33.00 135.00   1.00   20.00    --  104.50 -77.00   0.00  102
 10  ω     36.00  98.00   1.00   20.00    --  104.50 -45.00-180.00   62
 11  ω     82.00 173.00   1.00   20.00    --  104.50  45.00 -60.00   91
 12  ω     33.00 121.00   1.00   20.00    --  104.50-125.00   0.00   88
 13  ω   -113.00 -20.00   1.00    5.00    --  -44.08 -57.00  90.00   93
 14  ω   -113.00 -20.00   1.00    5.00    --  -44.08 -57.00 -60.00   93
 15  ω   -113.00 -20.00   1.00    5.00    --  -44.08 -57.00  30.00   93
 16  ω     82.00 173.00   1.00   20.00    --  104.50  45.00-120.00   91
 17  ω     81.00 177.00   1.00   20.00    --  104.50  30.00-180.00   96
 18  ω     82.00 173.00   1.00   20.00    --  104.50  45.00   0.00   91
 19  ω     82.00 111.00   1.00   20.00    --  104.50  45.00 120.00   29
 20  ω     68.00 178.00   1.00   20.00    --  104.50  15.00  90.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0767398000
_diffrn_orient_matrix_UB_12      -0.0342782000
_diffrn_orient_matrix_UB_13      0.0004085000
_diffrn_orient_matrix_UB_21      0.0362319000
_diffrn_orient_matrix_UB_22      -0.0805381000
_diffrn_orient_matrix_UB_23      0.0305050000
_diffrn_orient_matrix_UB_31      0.0084864000
_diffrn_orient_matrix_UB_32      0.0341917000
_diffrn_orient_matrix_UB_33      0.0722868000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11464
_reflns_number_total             12096
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         12096
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.042
_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)+(0.0497P)²+3.7939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O4(0.7) C51(0.7) H51A(0.7) H51B(0.7) C50(0.7) H50A(0.7) H50B(0.7)
 C49(0.7) H49A(0.7) H49B(0.7) C48(0.7) H48A(0.7) H48B(0.7)
3.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C50(H50A,H50B), C49(H49A,H49B), C48(H48A,H48B)
3.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C33(H33), C12(H12), C15(H15)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C37(H37A,H37B,H37C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C45(H45A,H45B,H45C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C41(H41A,H41B,
 H41C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C23(H23A,H23B,H23C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C),
 C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.22668(2) 0.12916(2) 0.43961(2) 0.02728(6) Uani 1 1 d . . . . .
Fe3 Fe 0.29278(2) 0.28980(2) 0.46865(2) 0.02728(8) Uani 1 1 d . . . . .
Fe2 Fe 0.00351(2) 0.20013(2) 0.33518(2) 0.02306(8) Uani 1 1 d . . . . .
P1 P 0.18128(3) 0.24853(3) 0.47993(3) 0.02576(11) Uani 1 1 d . . . . .
P2 P 0.12563(3) 0.21633(3) 0.37790(3) 0.02538(11) Uani 1 1 d . . . . .
P3 P 0.20140(3) 0.17621(4) 0.32154(3) 0.03166(12) Uani 1 1 d . . . . .
P4 P 0.30774(3) 0.20096(4) 0.38865(3) 0.03251(12) Uani 1 1 d . . . . .
O1 O 0.21946(10) 0.38894(11) 0.35249(9) 0.0406(4) Uani 1 1 d . . . . .
O3 O 0.01867(11) 0.03645(10) 0.28481(9) 0.0403(4) Uani 1 1 d . . . . .
O2 O -0.01008(10) 0.14574(11) 0.46848(8) 0.0382(4) Uani 1 1 d . . . . .
C1 C 0.21919(15) 0.03805(14) 0.52199(12) 0.0365(5) Uani 1 1 d . . . . .
C2 C 0.17271(14) 0.01122(13) 0.45920(12) 0.0333(5) Uani 1 1 d . . . . .
C3 C 0.21792(14) -0.00337(13) 0.41298(13) 0.0360(5) Uani 1 1 d . . . . .
C4 C 0.29255(14) 0.01307(14) 0.44839(14) 0.0407(6) Uani 1 1 d . . . . .
C5 C 0.29374(15) 0.03843(14) 0.51593(13) 0.0403(6) Uani 1 1 d . . . . .
C6 C 0.19423(18) 0.04566(17) 0.58610(14) 0.0475(6) Uani 1 1 d . . . . .
H6A H 0.234363 0.068598 0.622064 0.071 Uiso 1 1 calc R U . . .
H6B H 0.180918 -0.008323 0.600050 0.071 Uiso 1 1 calc R U . . .
H6C H 0.151009 0.081691 0.578265 0.071 Uiso 1 1 calc R U . . .
C7 C 0.09369(14) -0.01244(14) 0.45008(13) 0.0388(5) Uani 1 1 d . . . . .
H7A H 0.069829 0.025758 0.475037 0.058 Uiso 1 1 calc R U . . .
H7B H 0.091099 -0.067759 0.467631 0.058 Uiso 1 1 calc R U . . .
H7C H 0.068205 -0.010882 0.401563 0.058 Uiso 1 1 calc R U . . .
C8 C 0.19409(17) -0.04140(15) 0.34380(14) 0.0445(6) Uani 1 1 d . . . . .
H8A H 0.140872 -0.032739 0.325248 0.067 Uiso 1 1 calc R U . . .
H8B H 0.204488 -0.100051 0.347333 0.067 Uiso 1 1 calc R U . . .
H8C H 0.221308 -0.016314 0.313557 0.067 Uiso 1 1 calc R U . . .
C9 C 0.35807(17) -0.00684(18) 0.42112(18) 0.0548(7) Uani 1 1 d . . . . .
H9A H 0.349672 0.013877 0.374485 0.082 Uiso 1 1 calc R U . . .
H9B H 0.364877 -0.066107 0.421134 0.082 Uiso 1 1 calc R U . . .
H9C H 0.402491 0.018703 0.449898 0.082 Uiso 1 1 calc R U . . .
C10 C 0.36164(17) 0.04488(18) 0.57314(17) 0.0542(7) Uani 1 1 d . . . . .
H10A H 0.401731 0.069209 0.556472 0.081 Uiso 1 1 calc R U . . .
H10B H 0.376484 -0.009617 0.591366 0.081 Uiso 1 1 calc R U . . .
H10C H 0.351313 0.079286 0.609171 0.081 Uiso 1 1 calc R U . . .
C30 C -0.09891(11) 0.25916(12) 0.31673(10) 0.0251(4) Uani 1 1 d . . . . .
H30 H -0.135082 0.247659 0.341067 0.030 Uiso 1 1 calc R U . . .
C29 C -0.04240(11) 0.31966(12) 0.33634(10) 0.0248(4) Uani 1 1 d . . . . .
C33 C -0.00084(11) 0.31520(12) 0.28692(10) 0.0252(4) Uani 1 1 d . . . . .
H33 H 0.040995 0.348317 0.287164 0.030 Uiso 1 1 calc R U . . .
C32 C -0.02971(11) 0.25461(12) 0.23658(10) 0.0253(4) Uani 1 1 d . . . . .
C31 C -0.09404(12) 0.21838(12) 0.25614(10) 0.0255(4) Uani 1 1 d . . . . .
C34 C -0.03776(12) 0.38466(12) 0.39036(11) 0.0273(4) Uani 1 1 d . . . . .
C37 C -0.04475(16) 0.34915(15) 0.45797(12) 0.0377(5) Uani 1 1 d . . . . .
H37A H -0.089807 0.316033 0.450349 0.057 Uiso 1 1 calc R U . . .
H37B H -0.047400 0.393630 0.489542 0.057 Uiso 1 1 calc R U . . .
H37C H -0.001542 0.314974 0.477458 0.057 Uiso 1 1 calc R U . . .
C35 C -0.10300(14) 0.44300(15) 0.36251(13) 0.0386(5) Uani 1 1 d . . . . .
H35A H -0.099742 0.464393 0.318249 0.058 Uiso 1 1 calc R U . . .
H35B H -0.101016 0.488312 0.394423 0.058 Uiso 1 1 calc R U . . .
H35C H -0.149750 0.413435 0.357129 0.058 Uiso 1 1 calc R U . . .
C36 C 0.03462(13) 0.43177(14) 0.40148(13) 0.0368(5) Uani 1 1 d . . . . .
H36A H 0.076371 0.393954 0.415341 0.055 Uiso 1 1 calc R U . . .
H36B H 0.037181 0.472685 0.437210 0.055 Uiso 1 1 calc R U . . .
H36C H 0.036896 0.458977 0.359044 0.055 Uiso 1 1 calc R U . . .
C42 C -0.00133(12) 0.24811(13) 0.17201(11) 0.0285(4) Uani 1 1 d . . . . .
C45 C 0.06307(14) 0.30786(15) 0.17572(13) 0.0366(5) Uani 1 1 d . . . . .
H45A H 0.045868 0.363787 0.179209 0.055 Uiso 1 1 calc R U . . .
H45B H 0.081092 0.302567 0.134520 0.055 Uiso 1 1 calc R U . . .
H45C H 0.103310 0.295302 0.215789 0.055 Uiso 1 1 calc R U . . .
C43 C -0.06486(14) 0.27471(15) 0.11124(12) 0.0363(5) Uani 1 1 d . . . . .
H43A H -0.104315 0.233707 0.103208 0.054 Uiso 1 1 calc R U . . .
H43B H -0.046079 0.279989 0.070464 0.054 Uiso 1 1 calc R U . . .
H43C H -0.084541 0.327334 0.121456 0.054 Uiso 1 1 calc R U . . .
C44 C 0.02739(13) 0.16332(14) 0.15895(12) 0.0333(5) Uani 1 1 d . . . . .
H44A H 0.071554 0.150210 0.195128 0.050 Uiso 1 1 calc R U . . .
H44B H 0.039990 0.163187 0.114879 0.050 Uiso 1 1 calc R U . . .
H44C H -0.011076 0.122481 0.158510 0.050 Uiso 1 1 calc R U . . .
C38 C -0.15685(13) 0.15970(14) 0.22219(11) 0.0310(4) Uani 1 1 d . . . . .
C41 C -0.14115(14) 0.09815(15) 0.17110(13) 0.0374(5) Uani 1 1 d . . . . .
H41A H -0.130179 0.127267 0.132597 0.056 Uiso 1 1 calc R U . . .
H41B H -0.184627 0.063286 0.154635 0.056 Uiso 1 1 calc R U . . .
H41C H -0.098582 0.064394 0.193274 0.056 Uiso 1 1 calc R U . . .
C39 C -0.22222(14) 0.21399(16) 0.18572(14) 0.0402(6) Uani 1 1 d . . . . .
H39A H -0.236536 0.249628 0.219035 0.060 Uiso 1 1 calc R U . . .
H39B H -0.264304 0.179521 0.163618 0.060 Uiso 1 1 calc R U . . .
H39C H -0.207385 0.247355 0.151304 0.060 Uiso 1 1 calc R U . . .
C40 C -0.18071(15) 0.10960(16) 0.27744(13) 0.0401(5) Uani 1 1 d . . . . .
H40A H -0.138038 0.079441 0.304496 0.060 Uiso 1 1 calc R U . . .
H40B H -0.219667 0.071093 0.255732 0.060 Uiso 1 1 calc R U . . .
H40C H -0.199580 0.146456 0.307203 0.060 Uiso 1 1 calc R U . . .
C47 C 0.01455(13) 0.10086(14) 0.30499(11) 0.0303(4) Uani 1 1 d . . . . .
C46 C -0.00443(12) 0.16726(13) 0.41640(12) 0.0301(4) Uani 1 1 d . . . . .
C13 C 0.32622(12) 0.32894(14) 0.57445(12) 0.0320(5) Uani 1 1 d . . . . .
C12 C 0.37726(12) 0.26937(15) 0.56037(12) 0.0333(5) Uani 1 1 d . . . . .
H12 H 0.386612 0.217591 0.581835 0.040 Uiso 1 1 calc R U . . .
C11 C 0.41160(12) 0.29872(15) 0.51005(13) 0.0355(5) Uani 1 1 d . . . . .
C15 C 0.37858(13) 0.37519(15) 0.48964(13) 0.0353(5) Uani 1 1 d . . . . .
H15 H 0.388952 0.408025 0.454577 0.042 Uiso 1 1 calc R U . . .
C14 C 0.32693(12) 0.39685(14) 0.52918(12) 0.0320(5) Uani 1 1 d . . . . .
C20 C 0.29683(13) 0.31929(16) 0.63827(12) 0.0361(5) Uani 1 1 d . . . . .
C23 C 0.22334(14) 0.36159(17) 0.63685(13) 0.0398(5) Uani 1 1 d . . . . .
H23A H 0.228821 0.420572 0.631998 0.060 Uiso 1 1 calc R U . . .
H23B H 0.209327 0.350241 0.679363 0.060 Uiso 1 1 calc R U . . .
H23C H 0.184819 0.341034 0.598262 0.060 Uiso 1 1 calc R U . . .
C21 C 0.35644(16) 0.35285(19) 0.69892(14) 0.0473(6) Uani 1 1 d . . . . .
H21A H 0.403067 0.323659 0.702380 0.071 Uiso 1 1 calc R U . . .
H21B H 0.340479 0.345160 0.740972 0.071 Uiso 1 1 calc R U . . .
H21C H 0.363763 0.411120 0.692030 0.071 Uiso 1 1 calc R U . . .
C22 C 0.28633(16) 0.22888(17) 0.65273(14) 0.0435(6) Uani 1 1 d . . . . .
H22A H 0.254077 0.203405 0.612335 0.065 Uiso 1 1 calc R U . . .
H22B H 0.263648 0.223967 0.691186 0.065 Uiso 1 1 calc R U . . .
H22C H 0.334543 0.201482 0.663894 0.065 Uiso 1 1 calc R U . . .
C16 C 0.48175(13) 0.26724(18) 0.49301(15) 0.0439(6) Uani 1 1 d . . . . .
C18 C 0.48766(16) 0.17448(19) 0.49631(18) 0.0547(7) Uani 1 1 d . . . . .
H18A H 0.489100 0.156085 0.542583 0.082 Uiso 1 1 calc R U . . .
H18B H 0.533017 0.157290 0.484231 0.082 Uiso 1 1 calc R U . . .
H18C H 0.444643 0.150473 0.464231 0.082 Uiso 1 1 calc R U . . .
C17 C 0.54573(15) 0.3024(2) 0.54871(19) 0.0581(8) Uani 1 1 d . . . . .
H17A H 0.541863 0.361992 0.548937 0.087 Uiso 1 1 calc R U . . .
H17B H 0.593001 0.286707 0.539604 0.087 Uiso 1 1 calc R U . . .
H17C H 0.543158 0.280906 0.593132 0.087 Uiso 1 1 calc R U . . .
C19 C 0.48796(17) 0.2976(2) 0.42365(18) 0.0618(9) Uani 1 1 d . . . . .
H19A H 0.444480 0.279842 0.388527 0.093 Uiso 1 1 calc R U . . .
H19B H 0.532803 0.275131 0.413762 0.093 Uiso 1 1 calc R U . . .
H19C H 0.490599 0.357281 0.424072 0.093 Uiso 1 1 calc R U . . .
C24 C 0.29430(13) 0.48387(14) 0.52435(13) 0.0365(5) Uani 1 1 d . . . . .
C25 C 0.32353(17) 0.52797(16) 0.59251(15) 0.0497(7) Uani 1 1 d . . . . .
H25A H 0.301592 0.503594 0.626987 0.074 Uiso 1 1 calc R U . . .
H25B H 0.310138 0.585830 0.587157 0.074 Uiso 1 1 calc R U . . .
H25C H 0.377520 0.522674 0.606927 0.074 Uiso 1 1 calc R U . . .
C26 C 0.20914(13) 0.48660(15) 0.50278(13) 0.0364(5) Uani 1 1 d . . . . .
H26A H 0.191882 0.471368 0.454683 0.055 Uiso 1 1 calc R U . . .
H26B H 0.192215 0.541909 0.509278 0.055 Uiso 1 1 calc R U . . .
H26C H 0.189118 0.448267 0.530646 0.055 Uiso 1 1 calc R U . . .
C27 C 0.32116(15) 0.53423(16) 0.47127(16) 0.0457(6) Uani 1 1 d . . . . .
H27A H 0.375230 0.538768 0.485122 0.069 Uiso 1 1 calc R U . . .
H27B H 0.299180 0.588830 0.468007 0.069 Uiso 1 1 calc R U . . .
H27C H 0.306181 0.507185 0.426847 0.069 Uiso 1 1 calc R U . . .
C28 C 0.24600(12) 0.34672(14) 0.39743(12) 0.0322(5) Uani 1 1 d . . . . .
P5 P -0.25313(3) 0.21545(4) 0.45112(3) 0.03457(13) Uani 1 1 d . . . . .
F1 F -0.21533(10) 0.29193(10) 0.49577(9) 0.0539(4) Uani 1 1 d . . . . .
F2 F -0.28906(11) 0.13942(11) 0.40637(11) 0.0614(5) Uani 1 1 d . . . . .
F3 F -0.33182(9) 0.25594(12) 0.44311(11) 0.0615(5) Uani 1 1 d . . . . .
F4 F -0.17270(9) 0.17668(11) 0.45730(10) 0.0590(5) Uani 1 1 d . . . . .
F5 F -0.24491(9) 0.26193(11) 0.38418(8) 0.0511(4) Uani 1 1 d . . . . .
F6 F -0.25797(15) 0.16964(12) 0.51837(11) 0.0775(6) Uani 1 1 d . . . . .
O4 O 0.4952(3) 0.1531(4) 0.6953(3) 0.1134(18) Uani 0.7 1 d . . P . .
C51 C 0.5509(4) 0.0954(6) 0.6985(6) 0.128(3) Uani 0.7 1 d . . P . .
H51A H 0.548929 0.073149 0.652682 0.153 Uiso 0.7 1 calc R U P . .
H51B H 0.545964 0.049861 0.729076 0.153 Uiso 0.7 1 calc R U P . .
C50 C 0.6192(4) 0.1395(6) 0.7250(4) 0.106(3) Uani 0.7 1 d . . P . .
H50A H 0.657072 0.103600 0.753911 0.128 Uiso 0.7 1 calc R U P . .
H50B H 0.638817 0.161229 0.687513 0.128 Uiso 0.7 1 calc R U P . .
C49 C 0.6013(5) 0.2003(6) 0.7619(5) 0.129(3) Uani 0.7 1 d . . P . .
H49A H 0.619695 0.188102 0.811025 0.155 Uiso 0.7 1 calc R U P . .
H49B H 0.624476 0.251709 0.752171 0.155 Uiso 0.7 1 calc R U P . .
C48 C 0.5294(5) 0.2085(7) 0.7464(4) 0.138(4) Uani 0.7 1 d . . P . .
H48A H 0.516146 0.264843 0.730480 0.166 Uiso 0.7 1 calc R U P . .
H48B H 0.511127 0.199055 0.787537 0.166 Uiso 0.7 1 calc R U P . .


_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 Fe3 2.9052(4) . ?
Ru1 P1 2.3592(5) . ?
Ru1 P2 2.4454(5) . ?
Ru1 P3 2.4469(6) . ?
Ru1 P4 2.3513(6) . ?
Ru1 C1 2.272(2) . ?
Ru1 C2 2.261(2) . ?
Ru1 C3 2.235(2) . ?
Ru1 C4 2.249(2) . ?
Ru1 C5 2.281(2) . ?
Fe3 P1 2.2539(6) . ?
Fe3 P4 2.2498(7) . ?
Fe3 C13 2.176(2) . ?
Fe3 C12 2.142(2) . ?
Fe3 C11 2.170(2) . ?
Fe3 C15 2.089(2) . ?
Fe3 C14 2.145(2) . ?
Fe3 C28 1.757(2) . ?
Fe2 P2 2.2413(6) . ?
Fe2 C30 2.091(2) . ?
Fe2 C29 2.141(2) . ?
Fe2 C33 2.118(2) . ?
Fe2 C32 2.136(2) . ?
Fe2 C31 2.123(2) . ?
Fe2 C47 1.769(2) . ?
Fe2 C46 1.775(2) . ?
P1 P2 2.1360(8) . ?
P2 P3 2.1335(8) . ?
P3 P4 2.1446(8) . ?
O1 C28 1.153(3) . ?
O3 C47 1.142(3) . ?
O2 C46 1.144(3) . ?
C1 C2 1.419(3) . ?
C1 C5 1.427(4) . ?
C1 C6 1.493(4) . ?
C2 C3 1.430(3) . ?
C2 C7 1.491(3) . ?
C3 C4 1.423(4) . ?
C3 C8 1.498(4) . ?
C4 C5 1.427(4) . ?
C4 C9 1.499(4) . ?
C5 C10 1.492(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.430(3) . ?
C30 C31 1.422(3) . ?
C29 C33 1.415(3) . ?
C29 C34 1.515(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.430(3) . ?
C32 C31 1.480(3) . ?
C32 C42 1.535(3) . ?
C31 C38 1.539(3) . ?
C34 C37 1.526(3) . ?
C34 C35 1.540(3) . ?
C34 C36 1.523(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C42 C45 1.538(3) . ?
C42 C43 1.543(3) . ?
C42 C44 1.537(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C38 C41 1.527(3) . ?
C38 C39 1.541(3) . ?
C38 C40 1.543(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C13 C12 1.442(3) . ?
C13 C14 1.445(3) . ?
C13 C20 1.536(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.419(3) . ?
C11 C15 1.412(3) . ?
C11 C16 1.526(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.445(3) . ?
C14 C24 1.545(3) . ?
C20 C23 1.531(3) . ?
C20 C21 1.538(3) . ?
C20 C22 1.533(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 C18 1.525(4) . ?
C16 C17 1.535(4) . ?
C16 C19 1.524(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C24 C25 1.534(4) . ?
C24 C26 1.539(3) . ?
C24 C27 1.538(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
P5 F1 1.6030(17) . ?
P5 F2 1.5882(18) . ?
P5 F3 1.5823(17) . ?
P5 F4 1.6057(17) . ?
P5 F5 1.5979(17) . ?
P5 F6 1.5797(19) . ?
O4 C51 1.394(9) . ?
O4 C48 1.405(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.447(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.338(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.304(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Fe3 49.370(14) . . ?
P1 Ru1 P2 52.754(18) . . ?
P1 Ru1 P3 94.600(19) . . ?
P2 Ru1 Fe3 78.907(15) . . ?
P2 Ru1 P3 51.709(18) . . ?
P3 Ru1 Fe3 83.129(17) . . ?
P4 Ru1 Fe3 49.308(16) . . ?
P4 Ru1 P1 93.67(2) . . ?
P4 Ru1 P2 88.907(19) . . ?
P4 Ru1 P3 53.05(2) . . ?
C1 Ru1 Fe3 123.26(6) . . ?
C1 Ru1 P1 101.33(7) . . ?
C1 Ru1 P2 125.36(7) . . ?
C1 Ru1 P3 153.51(7) . . ?
C1 Ru1 P4 144.88(7) . . ?
C1 Ru1 C5 36.53(10) . . ?
C2 Ru1 Fe3 157.64(6) . . ?
C2 Ru1 P1 115.71(6) . . ?
C2 Ru1 P2 105.63(6) . . ?
C2 Ru1 P3 117.18(6) . . ?
C2 Ru1 P4 150.41(6) . . ?
C2 Ru1 C1 36.48(9) . . ?
C2 Ru1 C5 61.03(9) . . ?
C3 Ru1 Fe3 158.73(7) . . ?
C3 Ru1 P1 151.57(7) . . ?
C3 Ru1 P2 116.37(7) . . ?
C3 Ru1 P3 94.90(7) . . ?
C3 Ru1 P4 113.36(7) . . ?
C3 Ru1 C1 61.59(9) . . ?
C3 Ru1 C2 37.09(9) . . ?
C3 Ru1 C4 37.02(10) . . ?
C3 Ru1 C5 61.61(9) . . ?
C4 Ru1 Fe3 123.75(7) . . ?
C4 Ru1 P1 155.73(7) . . ?
C4 Ru1 P2 150.60(7) . . ?
C4 Ru1 P3 108.16(7) . . ?
C4 Ru1 P4 93.41(7) . . ?
C4 Ru1 C1 61.22(10) . . ?
C4 Ru1 C2 61.37(9) . . ?
C4 Ru1 C5 36.71(10) . . ?
C5 Ru1 Fe3 108.72(7) . . ?
C5 Ru1 P1 119.29(7) . . ?
C5 Ru1 P2 161.75(7) . . ?
C5 Ru1 P3 143.91(7) . . ?
C5 Ru1 P4 108.73(7) . . ?
P1 Fe3 Ru1 52.599(15) . . ?
P4 Fe3 Ru1 52.415(17) . . ?
P4 Fe3 P1 99.44(2) . . ?
C13 Fe3 Ru1 117.99(6) . . ?
C13 Fe3 P1 91.81(6) . . ?
C13 Fe3 P4 147.75(6) . . ?
C12 Fe3 Ru1 102.52(7) . . ?
C12 Fe3 P1 111.21(7) . . ?
C12 Fe3 P4 109.14(7) . . ?
C12 Fe3 C13 39.01(9) . . ?
C12 Fe3 C11 38.42(9) . . ?
C12 Fe3 C14 65.33(9) . . ?
C11 Fe3 Ru1 118.70(7) . . ?
C11 Fe3 P1 149.40(7) . . ?
C11 Fe3 P4 91.32(7) . . ?
C11 Fe3 C13 65.57(9) . . ?
C15 Fe3 Ru1 156.02(7) . . ?
C15 Fe3 P1 149.38(7) . . ?
C15 Fe3 P4 110.70(7) . . ?
C15 Fe3 C13 65.54(9) . . ?
C15 Fe3 C12 64.43(9) . . ?
C15 Fe3 C11 38.68(9) . . ?
C15 Fe3 C14 39.87(9) . . ?
C14 Fe3 Ru1 155.20(7) . . ?
C14 Fe3 P1 109.67(6) . . ?
C14 Fe3 P4 150.45(7) . . ?
C14 Fe3 C13 39.07(9) . . ?
C14 Fe3 C11 66.14(9) . . ?
C28 Fe3 Ru1 102.52(8) . . ?
C28 Fe3 P1 87.84(8) . . ?
C28 Fe3 P4 82.92(8) . . ?
C28 Fe3 C13 127.92(10) . . ?
C28 Fe3 C12 154.54(10) . . ?
C28 Fe3 C11 122.07(10) . . ?
C28 Fe3 C15 90.50(10) . . ?
C28 Fe3 C14 92.92(10) . . ?
C30 Fe2 P2 144.05(6) . . ?
C30 Fe2 C29 39.46(8) . . ?
C30 Fe2 C33 65.02(8) . . ?
C30 Fe2 C32 66.51(8) . . ?
C30 Fe2 C31 39.43(8) . . ?
C29 Fe2 P2 104.96(6) . . ?
C33 Fe2 P2 89.45(6) . . ?
C33 Fe2 C29 38.81(8) . . ?
C33 Fe2 C32 39.28(8) . . ?
C33 Fe2 C31 66.38(8) . . ?
C32 Fe2 P2 109.90(6) . . ?
C32 Fe2 C29 66.71(8) . . ?
C31 Fe2 P2 150.57(6) . . ?
C31 Fe2 C29 67.03(8) . . ?
C31 Fe2 C32 40.68(8) . . ?
C47 Fe2 P2 92.72(8) . . ?
C47 Fe2 C30 123.00(9) . . ?
C47 Fe2 C29 158.04(9) . . ?
C47 Fe2 C33 130.82(9) . . ?
C47 Fe2 C32 95.29(9) . . ?
C47 Fe2 C31 91.17(9) . . ?
C47 Fe2 C46 94.95(10) . . ?
C46 Fe2 P2 89.48(7) . . ?
C46 Fe2 C30 91.20(9) . . ?
C46 Fe2 C29 98.09(9) . . ?
C46 Fe2 C33 134.21(9) . . ?
C46 Fe2 C32 157.56(9) . . ?
C46 Fe2 C31 119.22(9) . . ?
Fe3 P1 Ru1 78.031(19) . . ?
P2 P1 Ru1 65.70(2) . . ?
P2 P1 Fe3 102.26(3) . . ?
Fe2 P2 Ru1 135.01(2) . . ?
P1 P2 Ru1 61.55(2) . . ?
P1 P2 Fe2 127.13(3) . . ?
P3 P2 Ru1 64.18(2) . . ?
P3 P2 Fe2 120.18(3) . . ?
P3 P2 P1 111.67(3) . . ?
P2 P3 Ru1 64.11(2) . . ?
P2 P3 P4 103.52(3) . . ?
P4 P3 Ru1 61.19(2) . . ?
Fe3 P4 Ru1 78.28(2) . . ?
P3 P4 Ru1 65.76(2) . . ?
P3 P4 Fe3 108.53(3) . . ?
C2 C1 Ru1 71.34(13) . . ?
C2 C1 C5 108.3(2) . . ?
C2 C1 C6 123.6(2) . . ?
C5 C1 Ru1 72.08(13) . . ?
C5 C1 C6 126.8(2) . . ?
C6 C1 Ru1 132.55(17) . . ?
C1 C2 Ru1 72.17(13) . . ?
C1 C2 C3 108.2(2) . . ?
C1 C2 C7 123.7(2) . . ?
C3 C2 Ru1 70.47(13) . . ?
C3 C2 C7 127.1(2) . . ?
C7 C2 Ru1 132.15(16) . . ?
C2 C3 Ru1 72.45(13) . . ?
C2 C3 C8 126.8(2) . . ?
C4 C3 Ru1 72.00(13) . . ?
C4 C3 C2 107.5(2) . . ?
C4 C3 C8 125.1(2) . . ?
C8 C3 Ru1 128.16(17) . . ?
C3 C4 Ru1 70.99(13) . . ?
C3 C4 C5 108.5(2) . . ?
C3 C4 C9 123.9(3) . . ?
C5 C4 Ru1 72.89(13) . . ?
C5 C4 C9 126.9(3) . . ?
C9 C4 Ru1 129.44(19) . . ?
C1 C5 Ru1 71.39(13) . . ?
C1 C5 C10 126.1(3) . . ?
C4 C5 Ru1 70.40(13) . . ?
C4 C5 C1 107.5(2) . . ?
C4 C5 C10 125.0(3) . . ?
C10 C5 Ru1 134.10(18) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Fe2 C30 H30 123.5 . . ?
C29 C30 Fe2 72.19(12) . . ?
C29 C30 H30 124.3 . . ?
C31 C30 Fe2 71.53(12) . . ?
C31 C30 H30 124.3 . . ?
C31 C30 C29 111.35(18) . . ?
C30 C29 Fe2 68.35(11) . . ?
C30 C29 C34 126.40(19) . . ?
C33 C29 Fe2 69.69(11) . . ?
C33 C29 C30 105.32(18) . . ?
C33 C29 C34 127.36(19) . . ?
C34 C29 Fe2 134.52(15) . . ?
Fe2 C33 H33 124.8 . . ?
C29 C33 Fe2 71.50(11) . . ?
C29 C33 H33 124.2 . . ?
C29 C33 C32 111.52(18) . . ?
C32 C33 Fe2 71.03(11) . . ?
C32 C33 H33 124.2 . . ?
C33 C32 Fe2 69.69(11) . . ?
C33 C32 C31 105.84(17) . . ?
C33 C32 C42 120.59(18) . . ?
C31 C32 Fe2 69.22(11) . . ?
C31 C32 C42 132.68(19) . . ?
C42 C32 Fe2 133.56(14) . . ?
C30 C31 Fe2 69.04(11) . . ?
C30 C31 C32 105.97(17) . . ?
C30 C31 C38 118.30(18) . . ?
C32 C31 Fe2 70.10(11) . . ?
C32 C31 C38 135.13(19) . . ?
C38 C31 Fe2 131.46(15) . . ?
C29 C34 C37 112.31(18) . . ?
C29 C34 C35 105.97(18) . . ?
C29 C34 C36 110.56(18) . . ?
C37 C34 C35 109.2(2) . . ?
C36 C34 C37 109.5(2) . . ?
C36 C34 C35 109.23(19) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C42 C45 110.31(18) . . ?
C32 C42 C43 107.55(18) . . ?
C32 C42 C44 114.83(18) . . ?
C45 C42 C43 107.05(19) . . ?
C44 C42 C45 106.42(19) . . ?
C44 C42 C43 110.43(19) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C31 C38 C39 106.01(18) . . ?
C31 C38 C40 109.51(18) . . ?
C41 C38 C31 117.55(19) . . ?
C41 C38 C39 108.64(19) . . ?
C41 C38 C40 106.32(19) . . ?
C39 C38 C40 108.6(2) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C47 Fe2 177.3(2) . . ?
O2 C46 Fe2 179.4(2) . . ?
C12 C13 Fe3 69.20(13) . . ?
C12 C13 C14 106.5(2) . . ?
C12 C13 C20 119.4(2) . . ?
C14 C13 Fe3 69.30(13) . . ?
C14 C13 C20 132.6(2) . . ?
C20 C13 Fe3 136.60(16) . . ?
Fe3 C12 H12 123.3 . . ?
C13 C12 Fe3 71.78(13) . . ?
C13 C12 H12 124.7 . . ?
C11 C12 Fe3 71.86(13) . . ?
C11 C12 C13 110.7(2) . . ?
C11 C12 H12 124.7 . . ?
C12 C11 Fe3 69.72(13) . . ?
C12 C11 C16 128.1(2) . . ?
C15 C11 Fe3 67.55(13) . . ?
C15 C11 C12 105.6(2) . . ?
C15 C11 C16 124.8(2) . . ?
C16 C11 Fe3 137.8(2) . . ?
Fe3 C15 H15 121.1 . . ?
C11 C15 Fe3 73.77(14) . . ?
C11 C15 H15 124.5 . . ?
C11 C15 C14 111.0(2) . . ?
C14 C15 Fe3 72.17(13) . . ?
C14 C15 H15 124.5 . . ?
C13 C14 Fe3 71.62(13) . . ?
C13 C14 C24 133.3(2) . . ?
C15 C14 Fe3 67.96(13) . . ?
C15 C14 C13 106.1(2) . . ?
C15 C14 C24 119.9(2) . . ?
C24 C14 Fe3 131.58(16) . . ?
C13 C20 C21 107.3(2) . . ?
C23 C20 C13 116.4(2) . . ?
C23 C20 C21 108.5(2) . . ?
C23 C20 C22 106.5(2) . . ?
C22 C20 C13 110.5(2) . . ?
C22 C20 C21 107.1(2) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C16 C17 105.0(2) . . ?
C18 C16 C11 112.6(2) . . ?
C18 C16 C17 107.9(2) . . ?
C19 C16 C11 111.6(2) . . ?
C19 C16 C18 110.2(3) . . ?
C19 C16 C17 109.4(3) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C24 C14 109.5(2) . . ?
C25 C24 C26 110.5(2) . . ?
C25 C24 C27 105.9(2) . . ?
C26 C24 C14 114.03(19) . . ?
C27 C24 C14 110.3(2) . . ?
C27 C24 C26 106.3(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 Fe3 174.5(2) . . ?
F1 P5 F4 89.74(10) . . ?
F2 P5 F1 178.82(11) . . ?
F2 P5 F4 89.20(10) . . ?
F2 P5 F5 90.31(10) . . ?
F3 P5 F1 89.73(10) . . ?
F3 P5 F2 91.31(11) . . ?
F3 P5 F4 177.94(12) . . ?
F3 P5 F5 89.85(10) . . ?
F5 P5 F1 89.13(10) . . ?
F5 P5 F4 88.15(10) . . ?
F6 P5 F1 89.79(11) . . ?
F6 P5 F2 90.74(12) . . ?
F6 P5 F3 92.02(12) . . ?
F6 P5 F4 89.97(12) . . ?
F6 P5 F5 177.83(13) . . ?
C51 O4 C48 102.1(6) . . ?
O4 C51 H51A 110.8 . . ?
O4 C51 H51B 110.8 . . ?
O4 C51 C50 104.8(8) . . ?
H51A C51 H51B 108.9 . . ?
C50 C51 H51A 110.8 . . ?
C50 C51 H51B 110.8 . . ?
C51 C50 H50A 110.7 . . ?
C51 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
C49 C50 C51 105.0(7) . . ?
C49 C50 H50A 110.7 . . ?
C49 C50 H50B 110.7 . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
H49A C49 H49B 108.3 . . ?
C48 C49 C50 109.2(8) . . ?
C48 C49 H49A 109.8 . . ?
C48 C49 H49B 109.8 . . ?
O4 C48 H48A 109.4 . . ?
O4 C48 H48B 109.4 . . ?
C49 C48 O4 111.1(7) . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?

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 C1 C2 C3 61.61(15) . . . . ?
Ru1 C1 C2 C7 -129.3(2) . . . . ?
Ru1 C1 C5 C4 -61.48(16) . . . . ?
Ru1 C1 C5 C10 131.6(3) . . . . ?
Ru1 C2 C3 C4 63.92(16) . . . . ?
Ru1 C2 C3 C8 -124.9(2) . . . . ?
Ru1 C3 C4 C5 63.67(16) . . . . ?
Ru1 C3 C4 C9 -125.3(3) . . . . ?
Ru1 C4 C5 C1 62.12(16) . . . . ?
Ru1 C4 C5 C10 -130.7(2) . . . . ?
Fe3 C13 C12 C11 61.68(17) . . . . ?
Fe3 C13 C14 C15 -59.50(15) . . . . ?
Fe3 C13 C14 C24 130.4(3) . . . . ?
Fe3 C13 C20 C23 -66.8(3) . . . . ?
Fe3 C13 C20 C21 171.4(2) . . . . ?
Fe3 C13 C20 C22 54.9(3) . . . . ?
Fe3 C12 C11 C15 58.26(17) . . . . ?
Fe3 C12 C11 C16 -135.6(3) . . . . ?
Fe3 C11 C15 C14 63.04(17) . . . . ?
Fe3 C11 C16 C18 -63.2(4) . . . . ?
Fe3 C11 C16 C17 179.6(2) . . . . ?
Fe3 C11 C16 C19 61.2(4) . . . . ?
Fe3 C15 C14 C13 61.91(15) . . . . ?
Fe3 C15 C14 C24 -126.4(2) . . . . ?
Fe3 C14 C24 C25 161.3(2) . . . . ?
Fe3 C14 C24 C26 36.9(3) . . . . ?
Fe3 C14 C24 C27 -82.6(3) . . . . ?
Fe2 C30 C29 C33 60.27(13) . . . . ?
Fe2 C30 C29 C34 -130.1(2) . . . . ?
Fe2 C30 C31 C32 -60.74(13) . . . . ?
Fe2 C30 C31 C38 126.80(18) . . . . ?
Fe2 C29 C33 C32 59.98(14) . . . . ?
Fe2 C29 C34 C37 -43.2(3) . . . . ?
Fe2 C29 C34 C35 -162.36(18) . . . . ?
Fe2 C29 C34 C36 79.4(3) . . . . ?
Fe2 C33 C32 C31 60.12(13) . . . . ?
Fe2 C33 C32 C42 -129.40(18) . . . . ?
Fe2 C32 C31 C30 60.04(14) . . . . ?
Fe2 C32 C31 C38 -129.4(2) . . . . ?
Fe2 C32 C42 C45 -85.1(2) . . . . ?
Fe2 C32 C42 C43 158.46(17) . . . . ?
Fe2 C32 C42 C44 35.1(3) . . . . ?
Fe2 C31 C38 C41 -76.0(3) . . . . ?
Fe2 C31 C38 C39 162.38(17) . . . . ?
Fe2 C31 C38 C40 45.4(3) . . . . ?
C1 C2 C3 Ru1 -62.71(15) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C1 C2 C3 C8 172.4(2) . . . . ?
C2 C1 C5 Ru1 62.56(15) . . . . ?
C2 C1 C5 C4 1.1(3) . . . . ?
C2 C1 C5 C10 -165.9(2) . . . . ?
C2 C3 C4 Ru1 -64.21(15) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C2 C3 C4 C9 170.5(2) . . . . ?
C3 C4 C5 Ru1 -62.45(16) . . . . ?
C3 C4 C5 C1 -0.3(3) . . . . ?
C3 C4 C5 C10 166.8(2) . . . . ?
C5 C1 C2 Ru1 -63.03(16) . . . . ?
C5 C1 C2 C3 -1.4(2) . . . . ?
C5 C1 C2 C7 167.7(2) . . . . ?
C6 C1 C2 Ru1 129.3(2) . . . . ?
C6 C1 C2 C3 -169.1(2) . . . . ?
C6 C1 C2 C7 0.0(3) . . . . ?
C6 C1 C5 Ru1 -130.2(2) . . . . ?
C6 C1 C5 C4 168.3(2) . . . . ?
C6 C1 C5 C10 1.3(4) . . . . ?
C7 C2 C3 Ru1 128.6(2) . . . . ?
C7 C2 C3 C4 -167.4(2) . . . . ?
C7 C2 C3 C8 3.7(4) . . . . ?
C8 C3 C4 Ru1 124.4(2) . . . . ?
C8 C3 C4 C5 -171.9(2) . . . . ?
C8 C3 C4 C9 -0.9(4) . . . . ?
C9 C4 C5 Ru1 126.9(3) . . . . ?
C9 C4 C5 C1 -171.0(2) . . . . ?
C9 C4 C5 C10 -3.9(4) . . . . ?
C30 C29 C33 Fe2 -59.39(13) . . . . ?
C30 C29 C33 C32 0.6(2) . . . . ?
C30 C29 C34 C37 51.5(3) . . . . ?
C30 C29 C34 C35 -67.6(3) . . . . ?
C30 C29 C34 C36 174.1(2) . . . . ?
C30 C31 C38 C41 -162.2(2) . . . . ?
C30 C31 C38 C39 76.2(2) . . . . ?
C30 C31 C38 C40 -40.7(3) . . . . ?
C29 C30 C31 Fe2 61.52(15) . . . . ?
C29 C30 C31 C32 0.8(2) . . . . ?
C29 C30 C31 C38 -171.69(18) . . . . ?
C29 C33 C32 Fe2 -60.25(15) . . . . ?
C29 C33 C32 C31 -0.1(2) . . . . ?
C29 C33 C32 C42 170.34(18) . . . . ?
C33 C29 C34 C37 -141.2(2) . . . . ?
C33 C29 C34 C35 99.7(2) . . . . ?
C33 C29 C34 C36 -18.6(3) . . . . ?
C33 C32 C31 Fe2 -60.43(13) . . . . ?
C33 C32 C31 C30 -0.4(2) . . . . ?
C33 C32 C31 C38 170.2(2) . . . . ?
C33 C32 C42 C45 5.2(3) . . . . ?
C33 C32 C42 C43 -111.2(2) . . . . ?
C33 C32 C42 C44 125.4(2) . . . . ?
C32 C31 C38 C41 28.1(3) . . . . ?
C32 C31 C38 C39 -93.5(3) . . . . ?
C32 C31 C38 C40 149.6(2) . . . . ?
C31 C30 C29 Fe2 -61.12(15) . . . . ?
C31 C30 C29 C33 -0.9(2) . . . . ?
C31 C30 C29 C34 168.74(19) . . . . ?
C31 C32 C42 C45 172.7(2) . . . . ?
C31 C32 C42 C43 56.3(3) . . . . ?
C31 C32 C42 C44 -67.1(3) . . . . ?
C34 C29 C33 Fe2 131.2(2) . . . . ?
C34 C29 C33 C32 -168.87(19) . . . . ?
C42 C32 C31 Fe2 130.7(2) . . . . ?
C42 C32 C31 C30 -169.2(2) . . . . ?
C42 C32 C31 C38 1.4(4) . . . . ?
C13 C12 C11 Fe3 -61.63(16) . . . . ?
C13 C12 C11 C15 -3.4(3) . . . . ?
C13 C12 C11 C16 162.8(2) . . . . ?
C13 C14 C24 C25 56.4(3) . . . . ?
C13 C14 C24 C26 -68.0(3) . . . . ?
C13 C14 C24 C27 172.5(2) . . . . ?
C12 C13 C14 Fe3 59.49(15) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C12 C13 C14 C24 -170.1(2) . . . . ?
C12 C13 C20 C23 -157.0(2) . . . . ?
C12 C13 C20 C21 81.3(3) . . . . ?
C12 C13 C20 C22 -35.2(3) . . . . ?
C12 C11 C15 Fe3 -59.67(17) . . . . ?
C12 C11 C15 C14 3.4(3) . . . . ?
C12 C11 C16 C18 38.9(4) . . . . ?
C12 C11 C16 C17 -78.3(3) . . . . ?
C12 C11 C16 C19 163.3(3) . . . . ?
C11 C15 C14 Fe3 -64.02(18) . . . . ?
C11 C15 C14 C13 -2.1(3) . . . . ?
C11 C15 C14 C24 169.6(2) . . . . ?
C15 C11 C16 C18 -157.4(3) . . . . ?
C15 C11 C16 C17 85.4(3) . . . . ?
C15 C11 C16 C19 -33.0(4) . . . . ?
C15 C14 C24 C25 -112.6(3) . . . . ?
C15 C14 C24 C26 123.0(2) . . . . ?
C15 C14 C24 C27 3.5(3) . . . . ?
C14 C13 C12 Fe3 -59.55(15) . . . . ?
C14 C13 C12 C11 2.1(3) . . . . ?
C14 C13 C20 C23 39.1(4) . . . . ?
C14 C13 C20 C21 -82.7(3) . . . . ?
C14 C13 C20 C22 160.8(2) . . . . ?
C20 C13 C12 Fe3 132.7(2) . . . . ?
C20 C13 C12 C11 -165.6(2) . . . . ?
C20 C13 C14 Fe3 -135.1(3) . . . . ?
C20 C13 C14 C15 165.4(2) . . . . ?
C20 C13 C14 C24 -4.7(4) . . . . ?
C16 C11 C15 Fe3 133.6(3) . . . . ?
C16 C11 C15 C14 -163.4(2) . . . . ?
O4 C51 C50 C49 26.8(11) . . . . ?
C51 O4 C48 C49 18.6(13) . . . . ?
C51 C50 C49 C48 -15.4(13) . . . . ?
C50 C49 C48 O4 -1.8(15) . . . . ?
C48 O4 C51 C50 -26.6(10) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 355.9 65.9 '1.6 thf'
2 0.500 0.500 0.500 355.9 65.9 '1.6 thf'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.310
_oxdiff_exptl_absorpt_empirical_full_min 0.605
####################################################################### 
# 
# 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_jm249
_database_code_depnum_ccdc_archive 'CCDC 2051735'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_audit_creation_date             2020-05-26
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6115)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H73 Fe2 Ir O4 P4, 2(C H2 Cl2), 2(F6 P)'
_chemical_formula_sum            'C50 H77 Cl4 F12 Fe2 Ir O4 P6'
_chemical_formula_weight         1601.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H77 Cl4 F12 Fe2 Ir1 O4 P6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.9537(2)
_cell_length_b                   14.8742(2)
_cell_length_c                   18.4134(2)
_cell_angle_alpha                73.4890(10)
_cell_angle_beta                 72.3460(10)
_cell_angle_gamma                80.0700(10)
_cell_volume                     3226.85(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58377
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      32.4320
_cell_measurement_theta_min      3.6780
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.406
_exptl_absorpt_coefficient_mu    2.890
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -19 2 0.0738
-11 -18 -8 0.1096
16 -2 16 0.1587
0 9 24 0.1710
-2 -9 -25 0.1731
11 -7 -14 0.1628
17 -2 2 0.1546
-18 1 -3 0.0973
17 4 16 0.1688
-2 -18 -19 0.1472
2 -18 -15 0.1445
-15 8 -4 0.0968
1 -12 17 0.0670
-15 -9 3 0.0774
15 9 -4 0.1155
-2 6 -22 0.1327
2 18 -7 0.0444

_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.123
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -19.0000 1.9999 -0.1584 0.9565 -0.0523
-11.0000 -18.0000 -8.0000 -0.1365 0.7918 0.5544
16.0000 -2.0000 15.9998 -0.0360 0.2834 -0.9722
0.0000 9.0000 24.0001 -0.8908 -0.2704 -0.3398
-2.0000 -9.0000 -25.0001 0.8567 0.2548 0.4450
11.0000 -7.0000 -14.0002 0.9124 0.2898 -0.3014
17.0000 -2.0000 1.9998 0.5325 0.1839 -0.8006
-18.0000 1.0000 -2.9998 -0.5330 -0.1456 0.8574
17.0000 4.0000 15.9999 0.0147 -0.0112 -0.9962
-2.0000 -18.0000 -19.0001 0.6066 0.7472 0.3208
2.0000 -18.0000 -15.0001 0.5988 0.7932 0.0795
-15.0000 8.0000 -3.9998 -0.3697 -0.4892 0.7627
1.0000 -12.0000 17.0000 -0.6397 0.7273 -0.3497
-15.0000 -8.9999 3.0001 -0.6773 0.4089 0.5951
15.0000 8.9999 -4.0001 0.7153 -0.4163 -0.5797
-2.0000 6.0000 -22.0000 0.7791 -0.4697 0.4509
2.0000 18.0000 -7.0000 0.3822 -0.9397 0.0813

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            124329
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.890
_diffrn_reflns_theta_min         3.208
_diffrn_ambient_temperature      123.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  50.00   1.00   22.50    --   20.91 -57.00-120.00  103
  2  ω     -9.00  61.00   1.00   22.50    --   20.91 -94.00 113.00   70
  3  ω    -18.00  30.00   1.00   22.50    --   20.91  94.00-135.00   48
  4  ω    -58.00  55.00   1.00   22.50    --   20.91 -77.00   0.00  113
  5  ω    -46.00  57.00   1.00   22.50    --  -19.35  38.00-150.00  103
  6  ω    -95.00   7.00   1.00   22.50    --  -19.35 -38.00-150.00  102
  7  ω    -49.00  55.00   1.00   22.50    --  -19.35  57.00  30.00  104
  8  ω     -4.00  63.00   1.00   22.50    --   20.91 -99.00-180.00   67
  9  ω     -9.00  95.00   1.00   22.50    --   20.91  57.00 120.00  104
 10  ω     -9.00  95.00   1.00   22.50    --   20.91  57.00   0.00  104
 11  ω    -93.00   3.00   1.00   22.50    --  -19.35 -57.00 120.00   96
 12  ω     -4.00  63.00   1.00   22.50    --   20.91 -99.00 -60.00   67
 13  ω    -98.00 -17.00   1.00   22.50    --  -19.35 157.00 129.86   81
 14  ω    -95.00 -48.00   1.00   22.50    --  -19.35 153.00 -94.36   47
 15  ω    -90.00 -10.00   1.00   22.50    --  -19.35 146.00  30.26   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0360863000
_diffrn_orient_matrix_UB_12      0.0024343000
_diffrn_orient_matrix_UB_13      -0.0380314000
_diffrn_orient_matrix_UB_21      0.0040903000
_diffrn_orient_matrix_UB_22      -0.0497795000
_diffrn_orient_matrix_UB_23      0.0074011000
_diffrn_orient_matrix_UB_31      -0.0448629000
_diffrn_orient_matrix_UB_32      0.0034883000
_diffrn_orient_matrix_UB_33      -0.0154666000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20785
_reflns_number_total             22599
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         22599
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+1.7773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl5-C50 \\sim Cl6-C50
 with sigma of 0.02
 Cl1-C49 \\sim Cl1A-C49A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl2A \\sim Cl1 \\sim C49 \\sim Cl2 \\sim C49A \\sim Cl1A: within 1.9A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.9A
Cl4 \\sim Cl6 \\sim Cl5 \\sim C50: within 2A with sigma of 0.05 and sigma for
terminal atoms of 0.05 within 2A
4. Others
 Sof(Cl2A)=Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C49)=Sof(H49A)=Sof(H49B)=FVAR(1)
 Fixed Sof: Cl6(0.6) Cl5(0.4) H50C(0.6) H50D(0.6) H50A(0.4) H50B(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C50(H50C,H50D), C50(H50A,H50B), C49(H49A,H49B), C49A(H49C,H49D)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C31(H31), C34(H34)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C),
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C40(H40A,H40B,H40C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.46877(2) 0.16440(2) 0.72364(2) 0.01374(2) Uani 1 1 d . . . . .
Fe1 Fe 0.32521(2) 0.25810(2) 0.53312(2) 0.01456(4) Uani 1 1 d . . . . .
Fe2 Fe 0.30426(2) 0.26252(2) 0.92818(2) 0.01397(4) Uani 1 1 d . . . . .
P1 P 0.33552(3) 0.23934(3) 0.65409(2) 0.01583(7) Uani 1 1 d . . . . .
P2 P 0.39903(3) 0.33174(3) 0.69749(2) 0.01732(7) Uani 1 1 d . . . . .
P3 P 0.32899(3) 0.24123(3) 0.80999(2) 0.01543(7) Uani 1 1 d . . . . .
P4 P 0.27228(3) 0.14480(3) 0.76614(2) 0.01747(7) Uani 1 1 d . . . . .
O1 O 0.53137(11) 0.34212(11) 0.47430(9) 0.0383(3) Uani 1 1 d . . . . .
O2 O 0.42169(13) 0.06913(12) 0.52298(11) 0.0455(4) Uani 1 1 d . . . . .
O3 O 0.51360(11) 0.34176(11) 0.87616(9) 0.0364(3) Uani 1 1 d . . . . .
O4 O 0.39701(12) 0.07364(10) 0.99087(8) 0.0370(3) Uani 1 1 d . . . . .
C1 C 0.64853(12) 0.16228(12) 0.69449(10) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.61154(12) 0.10954(11) 0.77431(9) 0.0187(3) Uani 1 1 d . . . . .
C3 C 0.55781(12) 0.03311(11) 0.77445(9) 0.0192(3) Uani 1 1 d . . . . .
C4 C 0.56547(13) 0.03636(12) 0.69422(10) 0.0224(3) Uani 1 1 d . . . . .
C5 C 0.62239(13) 0.11589(13) 0.64478(10) 0.0238(3) Uani 1 1 d . . . . .
C6 C 0.71181(15) 0.24605(15) 0.66927(14) 0.0379(5) Uani 1 1 d . . . . .
H6A H 0.705581 0.283152 0.617222 0.057 Uiso 1 1 calc R U . . .
H6B H 0.788499 0.224979 0.666802 0.057 Uiso 1 1 calc R U . . .
H6C H 0.682869 0.284959 0.707232 0.057 Uiso 1 1 calc R U . . .
C7 C 0.63923(14) 0.12531(14) 0.84230(11) 0.0276(4) Uani 1 1 d . . . . .
H7A H 0.639724 0.192996 0.835646 0.041 Uiso 1 1 calc R U . . .
H7B H 0.711305 0.093425 0.844918 0.041 Uiso 1 1 calc R U . . .
H7C H 0.584887 0.099865 0.891066 0.041 Uiso 1 1 calc R U . . .
C8 C 0.51393(15) -0.04456(13) 0.84348(11) 0.0294(4) Uani 1 1 d . . . . .
H8A H 0.494209 -0.022436 0.891665 0.044 Uiso 1 1 calc R U . . .
H8B H 0.569468 -0.098266 0.846988 0.044 Uiso 1 1 calc R U . . .
H8C H 0.449308 -0.063999 0.837109 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5340(2) -0.03971(15) 0.66904(15) 0.0403(5) Uani 1 1 d . . . . .
H9A H 0.463744 -0.059728 0.704027 0.060 Uiso 1 1 calc R U . . .
H9B H 0.589523 -0.093493 0.671651 0.060 Uiso 1 1 calc R U . . .
H9C H 0.528043 -0.015797 0.614946 0.060 Uiso 1 1 calc R U . . .
C10 C 0.66262(17) 0.13838(18) 0.55731(11) 0.0396(5) Uani 1 1 d . . . . .
H10A H 0.612897 0.117411 0.535914 0.059 Uiso 1 1 calc R U . . .
H10B H 0.735399 0.105987 0.541874 0.059 Uiso 1 1 calc R U . . .
H10C H 0.666010 0.206539 0.536632 0.059 Uiso 1 1 calc R U . . .
C15 C 0.15937(12) 0.30881(11) 0.56505(9) 0.0156(3) Uani 1 1 d . . . . .
H15 H 0.118831 0.312310 0.616822 0.019 Uiso 1 1 calc R U . . .
C14 C 0.21870(12) 0.38283(11) 0.50782(9) 0.0155(3) Uani 1 1 d . . . . .
C13 C 0.26991(12) 0.34712(11) 0.43708(9) 0.0163(3) Uani 1 1 d . . . . .
C12 C 0.23753(12) 0.25442(11) 0.45578(9) 0.0177(3) Uani 1 1 d . . . . .
H12 H 0.258756 0.214462 0.420612 0.021 Uiso 1 1 calc R U . . .
C11 C 0.16922(12) 0.22950(11) 0.53407(9) 0.0168(3) Uani 1 1 d . . . . .
C24 C 0.20778(13) 0.48045(11) 0.52355(9) 0.0182(3) Uani 1 1 d . . . . .
C27 C 0.13504(15) 0.47906(12) 0.60709(10) 0.0249(3) Uani 1 1 d . . . . .
H27A H 0.063000 0.461759 0.612329 0.037 Uiso 1 1 calc R U . . .
H27B H 0.127737 0.541661 0.616694 0.037 Uiso 1 1 calc R U . . .
H27C H 0.168014 0.432863 0.645491 0.037 Uiso 1 1 calc R U . . .
C26 C 0.31591(14) 0.51481(12) 0.51781(10) 0.0235(3) Uani 1 1 d . . . . .
H26A H 0.347756 0.472984 0.558803 0.035 Uiso 1 1 calc R U . . .
H26B H 0.302696 0.579023 0.524968 0.035 Uiso 1 1 calc R U . . .
H26C H 0.366251 0.514336 0.465997 0.035 Uiso 1 1 calc R U . . .
C25 C 0.14940(14) 0.55121(12) 0.46639(11) 0.0242(3) Uani 1 1 d . . . . .
H25A H 0.196582 0.559293 0.412570 0.036 Uiso 1 1 calc R U . . .
H25B H 0.132807 0.611966 0.480348 0.036 Uiso 1 1 calc R U . . .
H25C H 0.081611 0.527455 0.469836 0.036 Uiso 1 1 calc R U . . .
C20 C 0.33076(13) 0.39073(12) 0.35147(9) 0.0205(3) Uani 1 1 d . . . . .
C23 C 0.39494(15) 0.47463(13) 0.33647(10) 0.0272(4) Uani 1 1 d . . . . .
H23A H 0.453065 0.454825 0.363147 0.041 Uiso 1 1 calc R U . . .
H23B H 0.345969 0.525188 0.356866 0.041 Uiso 1 1 calc R U . . .
H23C H 0.426851 0.497549 0.279813 0.041 Uiso 1 1 calc R U . . .
C22 C 0.41167(16) 0.31575(14) 0.31556(10) 0.0292(4) Uani 1 1 d . . . . .
H22A H 0.450800 0.344869 0.261487 0.044 Uiso 1 1 calc R U . . .
H22B H 0.371865 0.265454 0.315428 0.044 Uiso 1 1 calc R U . . .
H22C H 0.463798 0.289247 0.346934 0.044 Uiso 1 1 calc R U . . .
C21 C 0.24157(16) 0.42264(14) 0.30731(10) 0.0296(4) Uani 1 1 d . . . . .
H21A H 0.189056 0.470047 0.329749 0.044 Uiso 1 1 calc R U . . .
H21B H 0.204106 0.368279 0.312622 0.044 Uiso 1 1 calc R U . . .
H21C H 0.274920 0.449844 0.251526 0.044 Uiso 1 1 calc R U . . .
C16 C 0.10442(13) 0.14466(11) 0.57196(10) 0.0209(3) Uani 1 1 d . . . . .
C17 C -0.00952(15) 0.17936(14) 0.55988(14) 0.0348(4) Uani 1 1 d . . . . .
H17A H -0.003740 0.202361 0.503492 0.052 Uiso 1 1 calc R U . . .
H17B H -0.041511 0.230556 0.585948 0.052 Uiso 1 1 calc R U . . .
H17C H -0.055914 0.127262 0.582493 0.052 Uiso 1 1 calc R U . . .
C18 C 0.15105(16) 0.06345(13) 0.53257(12) 0.0282(4) Uani 1 1 d . . . . .
H18A H 0.102508 0.012910 0.555596 0.042 Uiso 1 1 calc R U . . .
H18B H 0.223064 0.039416 0.540751 0.042 Uiso 1 1 calc R U . . .
H18C H 0.157503 0.085894 0.476060 0.042 Uiso 1 1 calc R U . . .
C19 C 0.0978(2) 0.10999(15) 0.65963(11) 0.0380(5) Uani 1 1 d . . . . .
H19A H 0.069900 0.162385 0.684848 0.057 Uiso 1 1 calc R U . . .
H19B H 0.170527 0.085519 0.666278 0.057 Uiso 1 1 calc R U . . .
H19C H 0.048869 0.059838 0.683968 0.057 Uiso 1 1 calc R U . . .
C28 C 0.45082(13) 0.30994(13) 0.49692(10) 0.0242(3) Uani 1 1 d . . . . .
C29 C 0.38491(14) 0.14256(14) 0.52848(11) 0.0260(3) Uani 1 1 d . . . . .
C31 C 0.14145(11) 0.31540(10) 0.92970(8) 0.0146(2) Uani 1 1 d . . . . .
H31 H 0.108221 0.318116 0.889578 0.018 Uiso 1 1 calc R U . . .
C30 C 0.14163(12) 0.23773(11) 0.99573(9) 0.0157(3) Uani 1 1 d . . . . .
C34 C 0.20023(12) 0.26349(11) 1.03997(8) 0.0164(3) Uani 1 1 d . . . . .
H34 H 0.214085 0.224584 1.087427 0.020 Uiso 1 1 calc R U . . .
C33 C 0.23518(11) 0.35549(11) 1.00337(8) 0.0154(3) Uani 1 1 d . . . . .
C32 C 0.19802(11) 0.38921(10) 0.93150(8) 0.0148(3) Uani 1 1 d . . . . .
C39 C 0.19832(12) 0.48509(11) 0.87078(9) 0.0174(3) Uani 1 1 d . . . . .
C41 C 0.13978(14) 0.48131(12) 0.81044(10) 0.0220(3) Uani 1 1 d . . . . .
H41A H 0.140764 0.542068 0.771546 0.033 Uiso 1 1 calc R U . . .
H41B H 0.064268 0.467892 0.837566 0.033 Uiso 1 1 calc R U . . .
H41C H 0.177069 0.431553 0.783825 0.033 Uiso 1 1 calc R U . . .
C42 C 0.31254(13) 0.51485(12) 0.82365(10) 0.0230(3) Uani 1 1 d . . . . .
H42A H 0.351103 0.468973 0.793166 0.035 Uiso 1 1 calc R U . . .
H42B H 0.353242 0.517373 0.859932 0.035 Uiso 1 1 calc R U . . .
H42C H 0.306025 0.577160 0.787837 0.035 Uiso 1 1 calc R U . . .
C40 C 0.13189(14) 0.56100(12) 0.91268(10) 0.0238(3) Uani 1 1 d . . . . .
H40A H 0.127826 0.621242 0.873788 0.036 Uiso 1 1 calc R U . . .
H40B H 0.167275 0.567612 0.950735 0.036 Uiso 1 1 calc R U . . .
H40C H 0.058261 0.542483 0.940192 0.036 Uiso 1 1 calc R U . . .
C35 C 0.07544(13) 0.15387(11) 1.02184(9) 0.0191(3) Uani 1 1 d . . . . .
C37 C 0.06845(19) 0.12286(14) 0.95147(11) 0.0339(4) Uani 1 1 d . . . . .
H37A H 0.140048 0.095085 0.926410 0.051 Uiso 1 1 calc R U . . .
H37B H 0.045227 0.177543 0.913526 0.051 Uiso 1 1 calc R U . . .
H37C H 0.015591 0.076018 0.969258 0.051 Uiso 1 1 calc R U . . .
C38 C 0.11947(18) 0.07017(13) 1.07786(12) 0.0331(4) Uani 1 1 d . . . . .
H38A H 0.070062 0.020419 1.096630 0.050 Uiso 1 1 calc R U . . .
H38B H 0.125041 0.090158 1.122760 0.050 Uiso 1 1 calc R U . . .
H38C H 0.191621 0.046084 1.050234 0.050 Uiso 1 1 calc R U . . .
C36 C -0.03873(17) 0.18949(16) 1.06563(15) 0.0425(5) Uani 1 1 d . . . . .
H36A H -0.067073 0.244409 1.030520 0.064 Uiso 1 1 calc R U . . .
H36B H -0.034425 0.207307 1.111869 0.064 Uiso 1 1 calc R U . . .
H36C H -0.087414 0.139441 1.082394 0.064 Uiso 1 1 calc R U . . .
C43 C 0.28283(13) 0.40116(12) 1.04964(9) 0.0194(3) Uani 1 1 d . . . . .
C44 C 0.18326(15) 0.43855(14) 1.10791(10) 0.0269(3) Uani 1 1 d . . . . .
H44A H 0.207851 0.468123 1.140203 0.040 Uiso 1 1 calc R U . . .
H44B H 0.141030 0.386174 1.141934 0.040 Uiso 1 1 calc R U . . .
H44C H 0.137594 0.485137 1.078630 0.040 Uiso 1 1 calc R U . . .
C45 C 0.35343(15) 0.48185(14) 1.00235(11) 0.0282(4) Uani 1 1 d . . . . .
H45A H 0.311570 0.531787 0.972348 0.042 Uiso 1 1 calc R U . . .
H45B H 0.418018 0.458442 0.966056 0.042 Uiso 1 1 calc R U . . .
H45C H 0.375963 0.507055 1.038311 0.042 Uiso 1 1 calc R U . . .
C46 C 0.35191(15) 0.32661(14) 1.09703(11) 0.0277(4) Uani 1 1 d . . . . .
H46A H 0.385923 0.357381 1.123235 0.042 Uiso 1 1 calc R U . . .
H46B H 0.408555 0.294605 1.061412 0.042 Uiso 1 1 calc R U . . .
H46C H 0.305188 0.280429 1.136597 0.042 Uiso 1 1 calc R U . . .
C47 C 0.36085(13) 0.14692(13) 0.96511(10) 0.0232(3) Uani 1 1 d . . . . .
C48 C 0.43158(13) 0.31175(12) 0.89609(10) 0.0227(3) Uani 1 1 d . . . . .
Cl4 Cl 0.34460(5) -0.25933(5) 0.88820(4) 0.05095(14) Uani 1 1 d . U . . .
Cl6 Cl 0.2698(2) -0.1281(3) 0.9911(2) 0.0590(7) Uani 0.6 1 d D U P A 2
Cl5 Cl 0.3007(4) -0.1463(4) 0.9971(3) 0.0837(17) Uani 0.4 1 d D U P A 1
C50 C 0.3080(2) -0.2519(2) 0.98644(15) 0.0538(7) Uani 1 1 d D U . . .
H50C H 0.369882 -0.277923 1.009532 0.065 Uiso 0.6 1 calc R U P A 2
H50D H 0.245889 -0.289534 1.017320 0.065 Uiso 0.6 1 calc R U P A 2
H50A H 0.236383 -0.276950 1.013479 0.065 Uiso 0.4 1 calc R U P A 1
H50B H 0.361845 -0.292641 1.012688 0.065 Uiso 0.4 1 calc R U P A 1
P5 P 0.85985(4) -0.12425(3) 0.70895(3) 0.02445(9) Uani 1 1 d . . . . .
F1 F 0.90217(14) -0.21980(12) 0.76247(9) 0.0633(4) Uani 1 1 d . . . . .
F2 F 0.76963(10) -0.10609(11) 0.78583(7) 0.0457(3) Uani 1 1 d . . . . .
F3 F 0.81834(14) -0.02940(13) 0.65744(10) 0.0738(6) Uani 1 1 d . . . . .
F4 F 0.95085(12) -0.14340(14) 0.63327(8) 0.0624(5) Uani 1 1 d . . . . .
F5 F 0.77722(15) -0.17705(16) 0.69236(11) 0.0790(6) Uani 1 1 d . . . . .
F6 F 0.94520(13) -0.07452(13) 0.72639(11) 0.0650(5) Uani 1 1 d . . . . .
P6 P -0.08850(3) 0.32357(3) 0.79162(3) 0.02317(8) Uani 1 1 d . . . . .
F7 F -0.08548(10) 0.32683(9) 0.70323(7) 0.0368(3) Uani 1 1 d . . . . .
F8 F -0.06960(9) 0.43277(8) 0.76473(7) 0.0300(2) Uani 1 1 d . . . . .
F9 F -0.08907(10) 0.32286(10) 0.87961(7) 0.0370(3) Uani 1 1 d . . . . .
F10 F -0.10571(11) 0.21467(9) 0.81866(8) 0.0442(3) Uani 1 1 d . . . . .
F11 F 0.04160(8) 0.29734(8) 0.77129(7) 0.0292(2) Uani 1 1 d . . . . .
F12 F -0.21736(9) 0.34973(10) 0.81255(8) 0.0428(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2032(2) 0.71051(15) 0.64094(17) 0.0683(6) Uani 0.706(5) 1 d D U P B 1
Cl2 Cl 0.30486(13) 0.85421(11) 0.66691(14) 0.0762(6) Uani 0.706(5) 1 d . U P B
1
C49 C 0.1790(8) 0.8107(6) 0.6762(6) 0.0525(12) Uani 0.706(5) 1 d D U P B 1
H49A H 0.136871 0.795842 0.732149 0.063 Uiso 0.706(5) 1 calc R U P B 1
H49B H 0.135166 0.860049 0.646290 0.063 Uiso 0.706(5) 1 calc R U P B 1
Cl2A Cl 0.2564(5) 0.8530(4) 0.7170(5) 0.1175(17) Uani 0.294(5) 1 d . U P B 2
C49A C 0.182(3) 0.8070(18) 0.6871(19) 0.076(3) Uani 0.294(5) 1 d D U P B 2
H49C H 0.151639 0.857008 0.648675 0.092 Uiso 0.294(5) 1 calc R U P B 2
H49D H 0.120465 0.783928 0.732340 0.092 Uiso 0.294(5) 1 calc R U P B 2
Cl1A Cl 0.2425(6) 0.7136(5) 0.6429(4) 0.0823(18) Uani 0.294(5) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.3933(4) . ?
Ir1 P2 2.4597(4) . ?
Ir1 P3 2.3844(4) . ?
Ir1 P4 2.4686(4) . ?
Ir1 C1 2.2221(15) . ?
Ir1 C2 2.2472(15) . ?
Ir1 C3 2.2041(15) . ?
Ir1 C4 2.2004(16) . ?
Ir1 C5 2.2219(16) . ?
Fe1 P1 2.2073(4) . ?
Fe1 C15 2.1111(15) . ?
Fe1 C14 2.1396(15) . ?
Fe1 C13 2.1223(14) . ?
Fe1 C12 2.0899(15) . ?
Fe1 C11 2.1296(15) . ?
Fe1 C28 1.7801(17) . ?
Fe1 C29 1.7732(18) . ?
Fe2 P3 2.2074(4) . ?
Fe2 C31 2.1147(14) . ?
Fe2 C30 2.1305(15) . ?
Fe2 C34 2.0932(14) . ?
Fe2 C33 2.1308(14) . ?
Fe2 C32 2.1375(15) . ?
Fe2 C47 1.7774(18) . ?
Fe2 C48 1.7847(17) . ?
P1 P2 2.1488(6) . ?
P1 P4 2.1512(6) . ?
P2 P3 2.1501(6) . ?
P3 P4 2.1518(6) . ?
O1 C28 1.134(2) . ?
O2 C29 1.133(2) . ?
O3 C48 1.139(2) . ?
O4 C47 1.139(2) . ?
C1 C2 1.433(2) . ?
C1 C5 1.434(3) . ?
C1 C6 1.494(3) . ?
C2 C3 1.431(2) . ?
C2 C7 1.490(2) . ?
C3 C4 1.438(2) . ?
C3 C8 1.492(2) . ?
C4 C5 1.433(3) . ?
C4 C9 1.495(3) . ?
C5 C10 1.491(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.433(2) . ?
C15 C11 1.421(2) . ?
C14 C13 1.472(2) . ?
C14 C24 1.535(2) . ?
C13 C12 1.428(2) . ?
C13 C20 1.539(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.426(2) . ?
C11 C16 1.514(2) . ?
C24 C27 1.537(2) . ?
C24 C26 1.536(2) . ?
C24 C25 1.538(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 C23 1.532(2) . ?
C20 C22 1.541(3) . ?
C20 C21 1.544(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 C17 1.538(2) . ?
C16 C18 1.527(2) . ?
C16 C19 1.529(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.420(2) . ?
C31 C32 1.434(2) . ?
C30 C34 1.428(2) . ?
C30 C35 1.517(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.427(2) . ?
C33 C32 1.470(2) . ?
C33 C43 1.537(2) . ?
C32 C39 1.542(2) . ?
C39 C41 1.541(2) . ?
C39 C42 1.538(2) . ?
C39 C40 1.539(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C35 C37 1.525(2) . ?
C35 C38 1.524(2) . ?
C35 C36 1.539(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C43 C44 1.542(2) . ?
C43 C45 1.529(2) . ?
C43 C46 1.540(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Cl4 C50 1.756(3) . ?
Cl6 C50 1.842(5) . ?
Cl5 C50 1.621(6) . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
P5 F1 1.5983(15) . ?
P5 F2 1.5962(13) . ?
P5 F3 1.5703(16) . ?
P5 F4 1.5894(14) . ?
P5 F5 1.5749(15) . ?
P5 F6 1.5826(15) . ?
P6 F7 1.6030(12) . ?
P6 F8 1.5968(12) . ?
P6 F9 1.6150(12) . ?
P6 F10 1.5875(13) . ?
P6 F11 1.6142(11) . ?
P6 F12 1.5992(12) . ?
Cl1 C49 1.734(6) . ?
Cl2 C49 1.799(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
Cl2A C49A 1.57(3) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A Cl1A 1.756(15) . ?

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
P1 Ir1 P2 52.540(13) . . ?
P1 Ir1 P4 52.495(13) . . ?
P2 Ir1 P4 81.470(14) . . ?
P3 Ir1 P1 73.364(13) . . ?
P3 Ir1 P2 52.672(13) . . ?
P3 Ir1 P4 52.606(13) . . ?
C1 Ir1 P1 133.97(4) . . ?
C1 Ir1 P2 105.79(4) . . ?
C1 Ir1 P3 130.04(5) . . ?
C1 Ir1 P4 172.35(4) . . ?
C1 Ir1 C2 37.39(6) . . ?
C2 Ir1 P1 171.03(4) . . ?
C2 Ir1 P2 122.67(4) . . ?
C2 Ir1 P3 110.37(4) . . ?
C2 Ir1 P4 136.36(4) . . ?
C3 Ir1 P1 148.41(4) . . ?
C3 Ir1 P2 158.65(4) . . ?
C3 Ir1 P3 118.80(4) . . ?
C3 Ir1 P4 109.27(4) . . ?
C3 Ir1 C1 63.08(6) . . ?
C3 Ir1 C2 37.48(6) . . ?
C3 Ir1 C5 63.27(6) . . ?
C4 Ir1 P1 117.91(4) . . ?
C4 Ir1 P2 155.72(5) . . ?
C4 Ir1 P3 151.24(5) . . ?
C4 Ir1 P4 111.01(5) . . ?
C4 Ir1 C1 63.19(6) . . ?
C4 Ir1 C2 62.90(6) . . ?
C4 Ir1 C3 38.10(6) . . ?
C4 Ir1 C5 37.81(7) . . ?
C5 Ir1 P1 112.00(4) . . ?
C5 Ir1 P2 120.20(5) . . ?
C5 Ir1 P3 166.89(5) . . ?
C5 Ir1 P4 140.32(5) . . ?
C5 Ir1 C1 37.65(7) . . ?
C5 Ir1 C2 62.60(6) . . ?
C15 Fe1 P1 90.78(4) . . ?
C15 Fe1 C14 39.40(5) . . ?
C15 Fe1 C13 66.58(6) . . ?
C15 Fe1 C11 39.16(6) . . ?
C14 Fe1 P1 106.86(4) . . ?
C13 Fe1 P1 146.73(4) . . ?
C13 Fe1 C14 40.41(6) . . ?
C13 Fe1 C11 67.29(6) . . ?
C12 Fe1 P1 150.17(4) . . ?
C12 Fe1 C15 65.28(6) . . ?
C12 Fe1 C14 66.39(6) . . ?
C12 Fe1 C13 39.61(6) . . ?
C12 Fe1 C11 39.50(6) . . ?
C11 Fe1 P1 110.67(4) . . ?
C11 Fe1 C14 66.88(6) . . ?
C28 Fe1 P1 88.98(6) . . ?
C28 Fe1 C15 135.26(7) . . ?
C28 Fe1 C14 98.63(7) . . ?
C28 Fe1 C13 90.85(7) . . ?
C28 Fe1 C12 120.39(7) . . ?
C28 Fe1 C11 157.96(7) . . ?
C29 Fe1 P1 93.61(6) . . ?
C29 Fe1 C15 129.53(7) . . ?
C29 Fe1 C14 155.43(7) . . ?
C29 Fe1 C13 119.52(7) . . ?
C29 Fe1 C12 89.09(7) . . ?
C29 Fe1 C11 93.53(7) . . ?
C29 Fe1 C28 95.11(9) . . ?
C31 Fe2 P3 89.03(4) . . ?
C31 Fe2 C30 39.07(6) . . ?
C31 Fe2 C33 66.22(5) . . ?
C31 Fe2 C32 39.42(5) . . ?
C30 Fe2 P3 109.15(4) . . ?
C30 Fe2 C33 67.00(6) . . ?
C30 Fe2 C32 66.93(6) . . ?
C34 Fe2 P3 148.66(4) . . ?
C34 Fe2 C31 65.22(6) . . ?
C34 Fe2 C30 39.51(5) . . ?
C34 Fe2 C33 39.47(6) . . ?
C34 Fe2 C32 66.49(6) . . ?
C33 Fe2 P3 145.30(4) . . ?
C33 Fe2 C32 40.28(5) . . ?
C32 Fe2 P3 105.34(4) . . ?
C47 Fe2 P3 93.67(6) . . ?
C47 Fe2 C31 130.58(7) . . ?
C47 Fe2 C30 94.90(7) . . ?
C47 Fe2 C34 90.53(7) . . ?
C47 Fe2 C33 120.78(7) . . ?
C47 Fe2 C32 156.99(7) . . ?
C47 Fe2 C48 93.78(8) . . ?
C48 Fe2 P3 90.19(6) . . ?
C48 Fe2 C31 135.59(7) . . ?
C48 Fe2 C30 158.18(7) . . ?
C48 Fe2 C34 120.52(7) . . ?
C48 Fe2 C33 91.39(7) . . ?
C48 Fe2 C32 98.90(7) . . ?
Fe1 P1 Ir1 134.403(19) . . ?
P2 P1 Ir1 65.319(15) . . ?
P2 P1 Fe1 127.59(2) . . ?
P2 P1 P4 96.82(2) . . ?
P4 P1 Ir1 65.552(15) . . ?
P4 P1 Fe1 135.08(2) . . ?
P1 P2 Ir1 62.142(15) . . ?
P1 P2 P3 83.20(2) . . ?
P3 P2 Ir1 61.865(15) . . ?
Fe2 P3 Ir1 135.283(18) . . ?
P2 P3 Ir1 65.463(15) . . ?
P2 P3 Fe2 128.45(2) . . ?
P2 P3 P4 96.76(2) . . ?
P4 P3 Ir1 65.707(15) . . ?
P4 P3 Fe2 134.06(2) . . ?
P1 P4 Ir1 61.954(15) . . ?
P1 P4 P3 83.10(2) . . ?
P3 P4 Ir1 61.687(14) . . ?
C2 C1 Ir1 72.26(9) . . ?
C2 C1 C5 108.19(15) . . ?
C2 C1 C6 124.41(17) . . ?
C5 C1 Ir1 71.17(9) . . ?
C5 C1 C6 127.20(17) . . ?
C6 C1 Ir1 126.34(12) . . ?
C1 C2 Ir1 70.35(9) . . ?
C1 C2 C7 124.64(15) . . ?
C3 C2 Ir1 69.62(8) . . ?
C3 C2 C1 107.93(14) . . ?
C3 C2 C7 126.90(15) . . ?
C7 C2 Ir1 132.00(11) . . ?
C2 C3 Ir1 72.89(9) . . ?
C2 C3 C4 108.02(14) . . ?
C2 C3 C8 126.91(15) . . ?
C4 C3 Ir1 70.81(9) . . ?
C4 C3 C8 124.62(16) . . ?
C8 C3 Ir1 127.93(11) . . ?
C3 C4 Ir1 71.09(9) . . ?
C3 C4 C9 124.10(17) . . ?
C5 C4 Ir1 71.91(9) . . ?
C5 C4 C3 107.94(15) . . ?
C5 C4 C9 127.32(17) . . ?
C9 C4 Ir1 129.70(13) . . ?
C1 C5 Ir1 71.18(9) . . ?
C1 C5 C10 125.29(18) . . ?
C4 C5 Ir1 70.28(9) . . ?
C4 C5 C1 107.85(14) . . ?
C4 C5 C10 126.24(18) . . ?
C10 C5 Ir1 131.05(12) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Fe1 C15 H15 124.6 . . ?
C14 C15 Fe1 71.37(8) . . ?
C14 C15 H15 124.5 . . ?
C11 C15 Fe1 71.12(9) . . ?
C11 C15 H15 124.5 . . ?
C11 C15 C14 111.02(13) . . ?
C15 C14 Fe1 69.22(8) . . ?
C15 C14 C13 106.22(13) . . ?
C15 C14 C24 120.56(13) . . ?
C13 C14 Fe1 69.16(8) . . ?
C13 C14 C24 132.64(13) . . ?
C24 C14 Fe1 132.59(10) . . ?
C14 C13 Fe1 70.43(8) . . ?
C14 C13 C20 135.04(14) . . ?
C12 C13 Fe1 68.97(8) . . ?
C12 C13 C14 106.01(13) . . ?
C12 C13 C20 118.20(13) . . ?
C20 C13 Fe1 131.93(11) . . ?
Fe1 C12 H12 124.0 . . ?
C13 C12 Fe1 71.42(8) . . ?
C13 C12 H12 124.4 . . ?
C11 C12 Fe1 71.75(8) . . ?
C11 C12 C13 111.28(14) . . ?
C11 C12 H12 124.4 . . ?
C15 C11 Fe1 69.72(8) . . ?
C15 C11 C12 105.47(13) . . ?
C15 C11 C16 126.15(14) . . ?
C12 C11 Fe1 68.75(8) . . ?
C12 C11 C16 127.59(14) . . ?
C16 C11 Fe1 133.60(11) . . ?
C14 C24 C27 109.76(13) . . ?
C14 C24 C26 114.49(13) . . ?
C14 C24 C25 108.43(13) . . ?
C27 C24 C25 106.77(14) . . ?
C26 C24 C27 106.56(13) . . ?
C26 C24 C25 110.56(13) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C20 C22 110.47(14) . . ?
C13 C20 C21 104.87(13) . . ?
C23 C20 C13 117.52(13) . . ?
C23 C20 C22 106.57(14) . . ?
C23 C20 C21 108.70(14) . . ?
C22 C20 C21 108.45(14) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C16 C17 105.07(13) . . ?
C11 C16 C18 112.58(14) . . ?
C11 C16 C19 111.05(14) . . ?
C18 C16 C17 108.33(15) . . ?
C18 C16 C19 109.23(15) . . ?
C19 C16 C17 110.50(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C28 Fe1 179.26(19) . . ?
O2 C29 Fe1 177.30(16) . . ?
Fe2 C31 H31 124.9 . . ?
C30 C31 Fe2 71.07(8) . . ?
C30 C31 H31 124.4 . . ?
C30 C31 C32 111.11(13) . . ?
C32 C31 Fe2 71.15(8) . . ?
C32 C31 H31 124.4 . . ?
C31 C30 Fe2 69.86(8) . . ?
C31 C30 C34 105.56(13) . . ?
C31 C30 C35 126.79(13) . . ?
C34 C30 Fe2 68.83(8) . . ?
C34 C30 C35 126.70(13) . . ?
C35 C30 Fe2 134.14(11) . . ?
Fe2 C34 H34 123.7 . . ?
C30 C34 Fe2 71.65(8) . . ?
C30 C34 H34 124.5 . . ?
C33 C34 Fe2 71.68(8) . . ?
C33 C34 C30 110.93(13) . . ?
C33 C34 H34 124.5 . . ?
C34 C33 Fe2 68.84(8) . . ?
C34 C33 C32 106.40(12) . . ?
C34 C33 C43 117.88(13) . . ?
C32 C33 Fe2 70.11(8) . . ?
C32 C33 C43 134.86(14) . . ?
C43 C33 Fe2 133.15(10) . . ?
C31 C32 Fe2 69.43(8) . . ?
C31 C32 C33 105.99(13) . . ?
C31 C32 C39 120.69(13) . . ?
C33 C32 Fe2 69.61(8) . . ?
C33 C32 C39 132.85(13) . . ?
C39 C32 Fe2 131.17(10) . . ?
C41 C39 C32 109.58(12) . . ?
C42 C39 C32 114.31(13) . . ?
C42 C39 C41 106.66(13) . . ?
C42 C39 C40 110.51(13) . . ?
C40 C39 C32 109.20(13) . . ?
C40 C39 C41 106.25(13) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C30 C35 C37 111.23(13) . . ?
C30 C35 C38 112.94(14) . . ?
C30 C35 C36 104.80(14) . . ?
C37 C35 C36 109.62(17) . . ?
C38 C35 C37 109.33(15) . . ?
C38 C35 C36 108.78(16) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C43 C44 105.00(12) . . ?
C33 C43 C46 110.37(13) . . ?
C45 C43 C33 117.06(13) . . ?
C45 C43 C44 108.79(14) . . ?
C45 C43 C46 106.90(14) . . ?
C46 C43 C44 108.48(14) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C47 Fe2 177.84(16) . . ?
O3 C48 Fe2 178.87(18) . . ?
Cl4 C50 Cl6 109.84(19) . . ?
Cl4 C50 H50C 109.7 . . ?
Cl4 C50 H50D 109.7 . . ?
Cl4 C50 H50A 108.7 . . ?
Cl4 C50 H50B 108.7 . . ?
Cl6 C50 H50C 109.7 . . ?
Cl6 C50 H50D 109.7 . . ?
Cl5 C50 Cl4 114.4(2) . . ?
Cl5 C50 H50A 108.7 . . ?
Cl5 C50 H50B 108.7 . . ?
H50C C50 H50D 108.2 . . ?
H50A C50 H50B 107.6 . . ?
F2 P5 F1 88.37(8) . . ?
F3 P5 F1 178.98(11) . . ?
F3 P5 F2 90.97(9) . . ?
F3 P5 F4 89.88(9) . . ?
F3 P5 F5 89.62(12) . . ?
F3 P5 F6 92.21(11) . . ?
F4 P5 F1 90.78(9) . . ?
F4 P5 F2 179.08(9) . . ?
F5 P5 F1 91.16(11) . . ?
F5 P5 F2 89.45(9) . . ?
F5 P5 F4 90.93(10) . . ?
F5 P5 F6 178.05(12) . . ?
F6 P5 F1 87.02(10) . . ?
F6 P5 F2 91.19(8) . . ?
F6 P5 F4 88.41(9) . . ?
F7 P6 F9 178.23(7) . . ?
F7 P6 F11 89.85(6) . . ?
F8 P6 F7 89.50(7) . . ?
F8 P6 F9 88.95(7) . . ?
F8 P6 F11 89.53(6) . . ?
F8 P6 F12 90.36(7) . . ?
F10 P6 F7 90.87(7) . . ?
F10 P6 F8 179.20(7) . . ?
F10 P6 F9 90.66(7) . . ?
F10 P6 F11 89.76(7) . . ?
F10 P6 F12 90.34(7) . . ?
F11 P6 F9 89.28(6) . . ?
F12 P6 F7 90.70(7) . . ?
F12 P6 F9 90.17(7) . . ?
F12 P6 F11 179.44(7) . . ?
Cl1 C49 Cl2 110.8(5) . . ?
Cl1 C49 H49A 109.5 . . ?
Cl1 C49 H49B 109.5 . . ?
Cl2 C49 H49A 109.5 . . ?
Cl2 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
Cl2A C49A H49C 107.9 . . ?
Cl2A C49A H49D 107.9 . . ?
Cl2A C49A Cl1A 117.5(19) . . ?
H49C C49A H49D 107.2 . . ?
Cl1A C49A H49C 107.9 . . ?
Cl1A C49A H49D 107.9 . . ?

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
Ir1 C1 C2 C3 59.73(10) . . . . ?
Ir1 C1 C2 C7 -128.09(15) . . . . ?
Ir1 C1 C5 C4 -61.04(11) . . . . ?
Ir1 C1 C5 C10 127.50(17) . . . . ?
Ir1 C2 C3 C4 62.50(10) . . . . ?
Ir1 C2 C3 C8 -124.98(16) . . . . ?
Ir1 C3 C4 C5 62.87(11) . . . . ?
Ir1 C3 C4 C9 -125.70(17) . . . . ?
Ir1 C4 C5 C1 61.61(11) . . . . ?
Ir1 C4 C5 C10 -127.03(17) . . . . ?
Fe1 C15 C14 C13 59.56(9) . . . . ?
Fe1 C15 C14 C24 -128.07(13) . . . . ?
Fe1 C15 C11 C12 -59.79(10) . . . . ?
Fe1 C15 C11 C16 129.83(15) . . . . ?
Fe1 C14 C13 C12 60.12(10) . . . . ?
Fe1 C14 C13 C20 -130.36(17) . . . . ?
Fe1 C14 C24 C27 -84.94(16) . . . . ?
Fe1 C14 C24 C26 34.8(2) . . . . ?
Fe1 C14 C24 C25 158.77(12) . . . . ?
Fe1 C13 C12 C11 60.96(11) . . . . ?
Fe1 C13 C20 C23 -75.4(2) . . . . ?
Fe1 C13 C20 C22 47.10(19) . . . . ?
Fe1 C13 C20 C21 163.75(13) . . . . ?
Fe1 C12 C11 C15 60.43(10) . . . . ?
Fe1 C12 C11 C16 -129.37(16) . . . . ?
Fe1 C11 C16 C17 170.38(14) . . . . ?
Fe1 C11 C16 C18 -71.94(19) . . . . ?
Fe1 C11 C16 C19 50.9(2) . . . . ?
Fe2 C31 C30 C34 59.91(10) . . . . ?
Fe2 C31 C30 C35 -130.69(15) . . . . ?
Fe2 C31 C32 C33 -60.35(9) . . . . ?
Fe2 C31 C32 C39 126.50(13) . . . . ?
Fe2 C30 C34 C33 61.22(11) . . . . ?
Fe2 C30 C35 C37 -58.7(2) . . . . ?
Fe2 C30 C35 C38 64.7(2) . . . . ?
Fe2 C30 C35 C36 -177.03(15) . . . . ?
Fe2 C34 C33 C32 60.38(10) . . . . ?
Fe2 C34 C33 C43 -128.68(13) . . . . ?
Fe2 C33 C32 C31 60.24(10) . . . . ?
Fe2 C33 C32 C39 -127.81(16) . . . . ?
Fe2 C33 C43 C44 -165.56(13) . . . . ?
Fe2 C33 C43 C45 73.7(2) . . . . ?
Fe2 C33 C43 C46 -48.8(2) . . . . ?
Fe2 C32 C39 C41 84.19(16) . . . . ?
Fe2 C32 C39 C42 -35.45(19) . . . . ?
Fe2 C32 C39 C40 -159.81(11) . . . . ?
C1 C2 C3 Ir1 -60.19(10) . . . . ?
C1 C2 C3 C4 2.31(17) . . . . ?
C1 C2 C3 C8 174.84(15) . . . . ?
C2 C1 C5 Ir1 63.20(10) . . . . ?
C2 C1 C5 C4 2.16(17) . . . . ?
C2 C1 C5 C10 -169.30(15) . . . . ?
C2 C3 C4 Ir1 -63.85(11) . . . . ?
C2 C3 C4 C5 -0.98(17) . . . . ?
C2 C3 C4 C9 170.45(16) . . . . ?
C3 C4 C5 Ir1 -62.34(11) . . . . ?
C3 C4 C5 C1 -0.73(17) . . . . ?
C3 C4 C5 C10 170.63(16) . . . . ?
C5 C1 C2 Ir1 -62.50(11) . . . . ?
C5 C1 C2 C3 -2.77(17) . . . . ?
C5 C1 C2 C7 169.41(15) . . . . ?
C6 C1 C2 Ir1 122.34(16) . . . . ?
C6 C1 C2 C3 -177.93(15) . . . . ?
C6 C1 C2 C7 -5.7(3) . . . . ?
C6 C1 C5 Ir1 -121.81(17) . . . . ?
C6 C1 C5 C4 177.15(16) . . . . ?
C6 C1 C5 C10 5.7(3) . . . . ?
C7 C2 C3 Ir1 127.86(16) . . . . ?
C7 C2 C3 C4 -169.64(15) . . . . ?
C7 C2 C3 C8 2.9(3) . . . . ?
C8 C3 C4 Ir1 123.41(16) . . . . ?
C8 C3 C4 C5 -173.71(15) . . . . ?
C8 C3 C4 C9 -2.3(3) . . . . ?
C9 C4 C5 Ir1 126.58(18) . . . . ?
C9 C4 C5 C1 -171.80(16) . . . . ?
C9 C4 C5 C10 -0.4(3) . . . . ?
C15 C14 C13 Fe1 -59.60(10) . . . . ?
C15 C14 C13 C12 0.52(15) . . . . ?
C15 C14 C13 C20 170.03(15) . . . . ?
C15 C14 C24 C27 4.10(19) . . . . ?
C15 C14 C24 C26 123.87(15) . . . . ?
C15 C14 C24 C25 -112.18(15) . . . . ?
C15 C11 C16 C17 74.48(19) . . . . ?
C15 C11 C16 C18 -167.84(15) . . . . ?
C15 C11 C16 C19 -45.0(2) . . . . ?
C14 C15 C11 Fe1 60.46(10) . . . . ?
C14 C15 C11 C12 0.67(16) . . . . ?
C14 C15 C11 C16 -169.71(14) . . . . ?
C14 C13 C12 Fe1 -61.08(9) . . . . ?
C14 C13 C12 C11 -0.12(16) . . . . ?
C14 C13 C20 C23 29.8(2) . . . . ?
C14 C13 C20 C22 152.31(17) . . . . ?
C14 C13 C20 C21 -91.0(2) . . . . ?
C13 C14 C24 C27 174.12(15) . . . . ?
C13 C14 C24 C26 -66.1(2) . . . . ?
C13 C14 C24 C25 57.8(2) . . . . ?
C13 C12 C11 Fe1 -60.76(11) . . . . ?
C13 C12 C11 C15 -0.33(17) . . . . ?
C13 C12 C11 C16 169.87(14) . . . . ?
C12 C13 C20 C23 -161.66(15) . . . . ?
C12 C13 C20 C22 -39.13(19) . . . . ?
C12 C13 C20 C21 77.52(17) . . . . ?
C12 C11 C16 C17 -93.80(19) . . . . ?
C12 C11 C16 C18 23.9(2) . . . . ?
C12 C11 C16 C19 146.73(17) . . . . ?
C11 C15 C14 Fe1 -60.31(10) . . . . ?
C11 C15 C14 C13 -0.75(16) . . . . ?
C11 C15 C14 C24 171.62(13) . . . . ?
C24 C14 C13 Fe1 129.34(16) . . . . ?
C24 C14 C13 C12 -170.54(15) . . . . ?
C24 C14 C13 C20 -1.0(3) . . . . ?
C20 C13 C12 Fe1 127.31(13) . . . . ?
C20 C13 C12 C11 -171.74(13) . . . . ?
C31 C30 C34 Fe2 -60.59(10) . . . . ?
C31 C30 C34 C33 0.63(17) . . . . ?
C31 C30 C35 C37 38.6(2) . . . . ?
C31 C30 C35 C38 161.99(16) . . . . ?
C31 C30 C35 C36 -79.8(2) . . . . ?
C31 C32 C39 C41 -4.45(19) . . . . ?
C31 C32 C39 C42 -124.10(15) . . . . ?
C31 C32 C39 C40 111.55(15) . . . . ?
C30 C31 C32 Fe2 60.05(10) . . . . ?
C30 C31 C32 C33 -0.31(16) . . . . ?
C30 C31 C32 C39 -173.45(13) . . . . ?
C30 C34 C33 Fe2 -61.20(11) . . . . ?
C30 C34 C33 C32 -0.82(17) . . . . ?
C30 C34 C33 C43 170.12(13) . . . . ?
C34 C30 C35 C37 -154.15(16) . . . . ?
C34 C30 C35 C38 -30.8(2) . . . . ?
C34 C30 C35 C36 87.5(2) . . . . ?
C34 C33 C32 Fe2 -59.56(10) . . . . ?
C34 C33 C32 C31 0.67(16) . . . . ?
C34 C33 C32 C39 172.62(15) . . . . ?
C34 C33 C43 C44 -79.21(17) . . . . ?
C34 C33 C43 C45 160.04(15) . . . . ?
C34 C33 C43 C46 37.50(19) . . . . ?
C33 C32 C39 C41 -175.45(15) . . . . ?
C33 C32 C39 C42 64.9(2) . . . . ?
C33 C32 C39 C40 -59.4(2) . . . . ?
C32 C31 C30 Fe2 -60.10(10) . . . . ?
C32 C31 C30 C34 -0.19(17) . . . . ?
C32 C31 C30 C35 169.22(14) . . . . ?
C32 C33 C43 C44 88.5(2) . . . . ?
C32 C33 C43 C45 -32.3(2) . . . . ?
C32 C33 C43 C46 -154.80(16) . . . . ?
C35 C30 C34 Fe2 130.00(15) . . . . ?
C35 C30 C34 C33 -168.78(14) . . . . ?
C43 C33 C32 Fe2 131.76(17) . . . . ?
C43 C33 C32 C31 -168.01(15) . . . . ?
C43 C33 C32 C39 3.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.823
