# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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. 
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data_d
_audit_block_doi                 10.5517/ccdc.csd.cc24rqzm
_database_code_depnum_ccdc_archive 'CCDC 1989021'
loop_
_audit_author_name
_audit_author_address
'Yong Wang'
;Key Laboratory of Drug Synthesis and Optimization, Jingchu University of Technology
China
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-20
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H52 N6 Ru, 4[H2O]'
_chemical_formula_sum            'C38 H60 N6 O4 Ru'
_chemical_formula_weight         765.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.887(8)
_cell_length_b                   25.887(8)
_cell_length_c                   15.915(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9236(7)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.7153
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8306
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3654
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36819
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_min         2.716
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4434
_reflns_number_total             4608
_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       'CrystalClear (Rigaku Inc., 2016/4)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2016/4)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016/4)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+17.8019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: C2(0.5) H2(0.5) C2A(0.5) H2A(0.5) C3(0.5) H3(0.5) C3A(0.5)
 H3A(0.5) C5(0.5) H5(0.5) C5A(0.5) H5A(0.5) C6(0.5) H6(0.5) C6A(0.5) H6A(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5)
 C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5)
 C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C10A(0.5) H10D(0.5) H10E(0.5) H10F(0.5)
 C11(0.5) H11(0.5) C11A(0.5) H11A(0.5) C12(0.5) H12(0.5) C12A(0.5) H12A(0.5)
 C14(0.5) H14(0.5) C14A(0.5) H14A(0.5) C15(0.5) H15(0.5) C15A(0.5) H15A(0.5)
 C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C17A(0.5) H17D(0.5) H17E(0.5) H17F(0.5)
 C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C18A(0.5) H18D(0.5) H18E(0.5) H18F(0.5)
 C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C19A(0.5) H19D(0.5) H19E(0.5) H19F(0.5)
4.a Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC),
 C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F), C17(H17A,H17B,H17C), C17A(H17D,H17E,
 H17F), C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C19(H19A,H19B,H19C),
 C19A(H19D,H19E,H19F)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C2A(H2A), C3(H3), C3A(H3A), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C11(H11), C11A(H11A), C12(H12), C12A(H12A), C14(H14), C14A(H14A), C15(H15),
 C15A(H15A)
;
_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 0.666667 0.833333 0.333333 0.01741(9) Uani 1 2 d S . P A .
N1 N 0.54989(8) 0.77495(8) 0.45010(11) 0.0313(4) Uani 1 1 d . . . . .
N2 N 0.66665(7) 0.75207(7) 0.33341(10) 0.0246(3) Uani 1 1 d . . . . .
N3 N 0.61254(7) 0.80630(7) 0.22485(10) 0.0246(3) Uani 1 1 d . U . . .
C1 C 0.59174(8) 0.79587(8) 0.40837(11) 0.0217(3) Uani 1 1 d . . . . .
C2 C 0.6580(2) 0.71990(19) 0.4047(3) 0.0328(9) Uani 0.5 1 d . . P A 1
H2 H 0.651493 0.734383 0.454644 0.039 Uiso 0.5 1 calc R U P A 1
C2A C 0.61657(18) 0.69914(17) 0.3208(3) 0.0335(9) Uani 0.5 1 d . . P A 2
H2A H 0.581038 0.699166 0.312340 0.040 Uiso 0.5 1 calc R U P A 2
C3 C 0.6584(2) 0.6663(2) 0.4067(3) 0.0414(11) Uani 0.5 1 d . . P A 1
H3 H 0.653113 0.646628 0.457618 0.050 Uiso 0.5 1 calc R U P A 1
C3A C 0.6148(2) 0.64459(19) 0.3198(4) 0.0425(11) Uani 0.5 1 d . . P A 2
H3A H 0.578822 0.609746 0.310280 0.051 Uiso 0.5 1 calc R U P A 2
C4 C 0.66668(11) 0.64158(10) 0.33307(17) 0.0413(5) Uani 1 1 d . U . . .
C5 C 0.6746(2) 0.6745(2) 0.2599(3) 0.0407(10) Uani 0.5 1 d . . P A 1
H5 H 0.679720 0.660086 0.208864 0.049 Uiso 0.5 1 calc R U P A 1
C5A C 0.7187(2) 0.6965(2) 0.3468(3) 0.0410(11) Uani 0.5 1 d . . P A 2
H5A H 0.754643 0.697683 0.356575 0.049 Uiso 0.5 1 calc R U P A 2
C6 C 0.6750(2) 0.72856(18) 0.2620(2) 0.0316(8) Uani 0.5 1 d . . P A 1
H6 H 0.681300 0.749507 0.212021 0.038 Uiso 0.5 1 calc R U P A 1
C6A C 0.71679(18) 0.74918(19) 0.3460(3) 0.0335(9) Uani 0.5 1 d . . P A 2
H6A H 0.752296 0.784735 0.354617 0.040 Uiso 0.5 1 calc R U P A 2
C7 C 0.66664(12) 0.58217(10) 0.33322(18) 0.0511(9) Uani 1 1 d . . . . .
C8 C 0.6881(5) 0.5729(4) 0.2407(5) 0.086(3) Uani 0.5 1 d . U P B 1
H8A H 0.664554 0.577506 0.198073 0.129 Uiso 0.5 1 calc R U P B 1
H8B H 0.729417 0.602010 0.232546 0.129 Uiso 0.5 1 calc R U P B 1
H8C H 0.683105 0.533570 0.237171 0.129 Uiso 0.5 1 calc R U P B 1
C8A C 0.6353(4) 0.5450(3) 0.2717(5) 0.0614(19) Uani 0.5 1 d . U P B 2
H8AA H 0.637597 0.509234 0.276255 0.092 Uiso 0.5 1 calc R U P B 2
H8AB H 0.594452 0.535319 0.275787 0.092 Uiso 0.5 1 calc R U P B 2
H8AC H 0.651318 0.563674 0.218461 0.092 Uiso 0.5 1 calc R U P B 2
C9 C 0.6977(4) 0.5763(3) 0.3950(5) 0.064(2) Uani 0.5 1 d . . P B 1
H9A H 0.695379 0.538178 0.390565 0.096 Uiso 0.5 1 calc R U P B 1
H9B H 0.738605 0.607393 0.391142 0.096 Uiso 0.5 1 calc R U P B 1
H9C H 0.681547 0.578941 0.448087 0.096 Uiso 0.5 1 calc R U P B 1
C9A C 0.7363(3) 0.5971(3) 0.3343(8) 0.089(3) Uani 0.5 1 d . U P B 2
H9AA H 0.757248 0.623963 0.379581 0.133 Uiso 0.5 1 calc R U P B 2
H9AB H 0.737229 0.560748 0.341925 0.133 Uiso 0.5 1 calc R U P B 2
H9AC H 0.755047 0.615141 0.281930 0.133 Uiso 0.5 1 calc R U P B 2
C10 C 0.5976(3) 0.5278(3) 0.3320(8) 0.091(3) Uani 0.5 1 d . U P B 1
H10A H 0.576715 0.533626 0.286519 0.136 Uiso 0.5 1 calc R U P B 1
H10B H 0.596795 0.490550 0.324446 0.136 Uiso 0.5 1 calc R U P B 1
H10C H 0.578742 0.527055 0.384206 0.136 Uiso 0.5 1 calc R U P B 1
C10A C 0.6450(6) 0.5515(3) 0.4263(5) 0.090(3) Uani 0.5 1 d . U P B 2
H10D H 0.668723 0.579753 0.468818 0.135 Uiso 0.5 1 calc R U P B 2
H10E H 0.603786 0.539564 0.434498 0.135 Uiso 0.5 1 calc R U P B 2
H10F H 0.649838 0.517101 0.430030 0.135 Uiso 0.5 1 calc R U P B 2
C11 C 0.62334(18) 0.84296(19) 0.1585(3) 0.0323(8) Uani 0.5 1 d . . P A 1
H11 H 0.656132 0.881287 0.161303 0.039 Uiso 0.5 1 calc R U P A 1
C11A C 0.56482(18) 0.8138(2) 0.2170(2) 0.0327(9) Uani 0.5 1 d . . P A 2
H11A H 0.555719 0.831176 0.261408 0.039 Uiso 0.5 1 calc R U P A 2
C12 C 0.5882(2) 0.8267(2) 0.0860(3) 0.0413(11) Uani 0.5 1 d . . P A 1
H12 H 0.597682 0.854235 0.042826 0.050 Uiso 0.5 1 calc R U P A 1
C12A C 0.5283(2) 0.7969(2) 0.1461(3) 0.0409(10) Uani 0.5 1 d . . P A 2
H12A H 0.496549 0.804038 0.144204 0.049 Uiso 0.5 1 calc R U P A 2
C13 C 0.53877(10) 0.76934(12) 0.07783(14) 0.0419(5) Uani 1 1 d . U . . .
C14 C 0.5282(2) 0.7314(2) 0.1463(3) 0.0408(11) Uani 0.5 1 d . . P A 1
H14 H 0.496294 0.692463 0.144438 0.049 Uiso 0.5 1 calc R U P A 1
C14A C 0.5880(2) 0.7614(2) 0.0861(3) 0.0408(10) Uani 0.5 1 d . . P A 2
H14A H 0.597375 0.743262 0.043015 0.049 Uiso 0.5 1 calc R U P A 2
C15 C 0.56457(18) 0.75093(18) 0.2174(3) 0.0329(9) Uani 0.5 1 d . . P A 1
H15 H 0.555393 0.724526 0.262033 0.039 Uiso 0.5 1 calc R U P A 1
C15A C 0.62342(18) 0.7803(2) 0.1586(3) 0.0325(9) Uani 0.5 1 d . . P A 2
H15A H 0.656199 0.774763 0.161321 0.039 Uiso 0.5 1 calc R U P A 2
C16 C 0.49914(11) 0.74968(13) -0.00149(14) 0.0510(9) Uani 1 1 d . . . . .
C17 C 0.4405(4) 0.6850(3) 0.0172(6) 0.091(3) Uani 0.5 1 d . U P C 1
H17A H 0.452794 0.657966 0.037728 0.136 Uiso 0.5 1 calc R U P C 1
H17B H 0.416049 0.689495 0.058593 0.136 Uiso 0.5 1 calc R U P C 1
H17C H 0.418109 0.669509 -0.033744 0.136 Uiso 0.5 1 calc R U P C 1
C17A C 0.4850(4) 0.6960(3) -0.0300(5) 0.062(2) Uani 0.5 1 d . U P C 2
H17D H 0.460453 0.687092 -0.079100 0.093 Uiso 0.5 1 calc R U P C 2
H17E H 0.520753 0.695419 -0.044063 0.093 Uiso 0.5 1 calc R U P C 2
H17F H 0.463568 0.666743 0.012628 0.093 Uiso 0.5 1 calc R U P C 2
C18 C 0.5314(4) 0.7303(5) -0.0735(4) 0.088(3) Uani 0.5 1 d . U P C 1
H18A H 0.541086 0.701917 -0.050359 0.132 Uiso 0.5 1 calc R U P C 1
H18B H 0.504838 0.712670 -0.120284 0.132 Uiso 0.5 1 calc R U P C 1
H18C H 0.567301 0.764936 -0.092173 0.132 Uiso 0.5 1 calc R U P C 1
C18A C 0.5317(4) 0.8013(3) -0.0738(4) 0.088(3) Uani 0.5 1 d . U P C 2
H18D H 0.541234 0.839395 -0.050894 0.132 Uiso 0.5 1 calc R U P C 2
H18E H 0.567679 0.802578 -0.092007 0.132 Uiso 0.5 1 calc R U P C 2
H18F H 0.505291 0.792238 -0.120793 0.132 Uiso 0.5 1 calc R U P C 2
C19 C 0.4848(4) 0.7889(3) -0.0301(5) 0.064(2) Uani 0.5 1 d . . P C 1
H19A H 0.460264 0.773122 -0.079170 0.096 Uiso 0.5 1 calc R U P C 1
H19B H 0.463265 0.796653 0.012487 0.096 Uiso 0.5 1 calc R U P C 1
H19C H 0.520450 0.825317 -0.044204 0.096 Uiso 0.5 1 calc R U P C 1
C19A C 0.4406(4) 0.7558(5) 0.0173(6) 0.087(3) Uani 0.5 1 d . U P C 2
H19D H 0.452970 0.795240 0.037676 0.130 Uiso 0.5 1 calc R U P C 2
H19E H 0.418120 0.748895 -0.033600 0.130 Uiso 0.5 1 calc R U P C 2
H19F H 0.416173 0.727011 0.058805 0.130 Uiso 0.5 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.1034(16) . y
Ru1 N2 2.1034(16) 16_665 y
Ru1 N3 2.1102(16) 16_665 y
Ru1 N3 2.1103(16) . y
Ru1 C1 2.0610(18) 16_665 y
Ru1 C1 2.0610(18) . y
N1 C1 1.149(3) . ?
N2 C2 1.358(4) . ?
N2 C2A 1.350(4) . ?
N2 C6 1.357(4) . ?
N2 C6A 1.352(4) . ?
N3 C11 1.352(4) . ?
N3 C11A 1.348(4) . ?
N3 C15 1.353(4) . ?
N3 C15A 1.354(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(6) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.390(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(5) . ?
C3A H3A 0.9300 . ?
C3A C4 1.399(5) . ?
C4 C5 1.396(5) . ?
C4 C5A 1.403(5) . ?
C4 C7 1.538(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(6) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.388(6) . ?
C6 H6 0.9300 . ?
C6A H6A 0.9300 . ?
C7 C8 1.634(8) . ?
C7 C8A 1.327(6) . ?
C7 C9 1.326(6) . ?
C7 C9A 1.645(7) . ?
C7 C10 1.631(8) . ?
C7 C10A 1.642(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.398(6) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.394(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.399(6) . ?
C12A H12A 0.9300 . ?
C12A C13 1.398(5) . ?
C13 C14 1.400(5) . ?
C13 C14A 1.394(5) . ?
C13 C16 1.544(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.396(6) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.401(6) . ?
C15 H15 0.9300 . ?
C15A H15A 0.9300 . ?
C16 C17 1.629(7) . ?
C16 C17A 1.327(6) . ?
C16 C18 1.639(7) . ?
C16 C18A 1.642(7) . ?
C16 C19 1.323(6) . ?
C16 C19A 1.629(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N2 180.0 . 16_665 y
N2 Ru1 N3 90.04(7) . . y
N2 Ru1 N3 89.95(6) 16_665 . y
N2 Ru1 N3 90.05(7) 16_665 16_665 y
N2 Ru1 N3 89.95(6) . 16_665 y
N3 Ru1 N3 180.00(10) 16_665 . y
C1 Ru1 N2 89.97(6) . . y
C1 Ru1 N2 89.97(6) 16_665 16_665 y
C1 Ru1 N2 90.03(6) . 16_665 y
C1 Ru1 N2 90.03(6) 16_665 . y
C1 Ru1 N3 89.69(7) . 16_665 y
C1 Ru1 N3 90.31(7) 16_665 16_665 y
C1 Ru1 N3 89.69(7) 16_665 . y
C1 Ru1 N3 90.31(7) . . y
C1 Ru1 C1 180.00(11) 16_665 . y
C2 N2 Ru1 122.1(2) . . ?
C2A N2 Ru1 122.3(2) . . ?
C2A N2 C6A 115.3(3) . . ?
C6 N2 Ru1 121.9(2) . . ?
C6 N2 C2 116.0(3) . . ?
C6A N2 Ru1 122.4(2) . . ?
C11 N3 Ru1 122.4(2) . . ?
C11 N3 C15 115.7(3) . . ?
C11A N3 Ru1 122.2(2) . . ?
C11A N3 C15A 115.6(3) . . ?
C15 N3 Ru1 121.9(2) . . ?
C15A N3 Ru1 122.2(2) . . ?
N1 C1 Ru1 179.87(19) . . ?
N2 C2 H2 118.3 . . ?
N2 C2 C3 123.3(4) . . ?
C3 C2 H2 118.3 . . ?
N2 C2A H2A 118.0 . . ?
N2 C2A C3A 124.0(4) . . ?
C3A C2A H2A 118.0 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C2A C3A H3A 119.7 . . ?
C2A C3A C4 120.7(4) . . ?
C4 C3A H3A 119.7 . . ?
C3 C4 C7 122.1(3) . . ?
C3A C4 C5A 115.3(3) . . ?
C3A C4 C7 122.4(3) . . ?
C5 C4 C3 115.4(3) . . ?
C5 C4 C7 122.5(3) . . ?
C5A C4 C7 122.3(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5A H5A 119.8 . . ?
C6A C5A C4 120.5(4) . . ?
C6A C5A H5A 119.8 . . ?
N2 C6 C5 123.2(4) . . ?
N2 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
N2 C6A C5A 124.2(4) . . ?
N2 C6A H6A 117.9 . . ?
C5A C6A H6A 117.9 . . ?
C4 C7 C8 108.4(3) . . ?
C4 C7 C9A 108.3(3) . . ?
C4 C7 C10 108.4(3) . . ?
C4 C7 C10A 108.4(3) . . ?
C8A C7 C4 114.7(3) . . ?
C8A C7 C9A 112.2(5) . . ?
C8A C7 C10A 112.2(5) . . ?
C9 C7 C4 114.8(3) . . ?
C9 C7 C8 112.4(5) . . ?
C9 C7 C10 112.0(5) . . ?
C10 C7 C8 99.7(6) . . ?
C10A C7 C9A 100.0(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N3 C11 H11 118.0 . . ?
N3 C11 C12 123.9(4) . . ?
C12 C11 H11 118.0 . . ?
N3 C11A H11A 118.1 . . ?
N3 C11A C12A 123.8(4) . . ?
C12A C11A H11A 118.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11A C12A H12A 119.5 . . ?
C11A C12A C13 121.0(4) . . ?
C13 C12A H12A 119.5 . . ?
C12 C13 C14 115.3(3) . . ?
C12 C13 C16 122.0(3) . . ?
C12A C13 C16 122.5(3) . . ?
C14 C13 C16 122.7(3) . . ?
C14A C13 C12A 115.2(3) . . ?
C14A C13 C16 122.3(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14A H14A 119.6 . . ?
C13 C14A C15A 120.9(4) . . ?
C15A C14A H14A 119.6 . . ?
N3 C15 C14 123.4(4) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N3 C15A C14A 123.5(4) . . ?
N3 C15A H15A 118.2 . . ?
C14A C15A H15A 118.2 . . ?
C13 C16 C17 108.3(3) . . ?
C13 C16 C18 108.4(3) . . ?
C13 C16 C18A 108.6(3) . . ?
C13 C16 C19A 108.4(3) . . ?
C17 C16 C18 99.7(6) . . ?
C17A C16 C13 114.5(3) . . ?
C17A C16 C18A 111.9(5) . . ?
C17A C16 C19A 112.5(5) . . ?
C19 C16 C13 115.0(3) . . ?
C19 C16 C17 112.1(5) . . ?
C19 C16 C18 112.1(5) . . ?
C19A C16 C18A 100.0(6) . . ?
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 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 C18A H18D 109.5 . . ?
C16 C18A H18E 109.5 . . ?
C16 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 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 . . ?
C16 C19A H19D 109.5 . . ?
C16 C19A H19E 109.5 . . ?
C16 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N2 C2 C3 -179.3(4) . . . . ?
Ru1 N2 C2A C3A 179.5(4) . . . . ?
Ru1 N2 C6 C5 -179.3(4) . . . . ?
Ru1 N2 C6A C5A 179.8(4) . . . . ?
Ru1 N3 C11 C12 -179.5(4) . . . . ?
Ru1 N3 C11A C12A 179.5(4) . . . . ?
Ru1 N3 C15 C14 -179.4(4) . . . . ?
Ru1 N3 C15A C14A 179.3(4) . . . . ?
N2 C2 C3 C4 -1.4(7) . . . . ?
N2 C2A C3A C4 0.6(8) . . . . ?
N3 C11 C12 C13 -0.9(7) . . . . ?
N3 C11A C12A C13 1.3(8) . . . . ?
C2 N2 C6 C5 0.4(6) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C2 C3 C4 C7 -179.3(4) . . . . ?
C2A N2 C6A C5A -0.3(6) . . . . ?
C2A C3A C4 C5A -0.1(7) . . . . ?
C2A C3A C4 C7 179.5(4) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C3 C4 C7 C8 -170.9(5) . . . . ?
C3 C4 C7 C9 -44.3(6) . . . . ?
C3 C4 C7 C10 81.8(6) . . . . ?
C3A C4 C5A C6A -0.6(7) . . . . ?
C3A C4 C7 C8A 44.2(6) . . . . ?
C3A C4 C7 C9A 170.4(5) . . . . ?
C3A C4 C7 C10A -82.1(6) . . . . ?
C4 C5 C6 N2 -1.4(7) . . . . ?
C4 C5A C6A N2 0.8(8) . . . . ?
C5 C4 C7 C8 9.5(6) . . . . ?
C5 C4 C7 C9 136.0(6) . . . . ?
C5 C4 C7 C10 -97.9(6) . . . . ?
C5A C4 C7 C8A -136.3(6) . . . . ?
C5A C4 C7 C9A -10.1(6) . . . . ?
C5A C4 C7 C10A 97.4(6) . . . . ?
C6 N2 C2 C3 1.0(6) . . . . ?
C6A N2 C2A C3A -0.4(6) . . . . ?
C7 C4 C5 C6 -179.4(4) . . . . ?
C7 C4 C5A C6A 179.8(4) . . . . ?
C11 N3 C15 C14 0.7(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C11 C12 C13 C16 -179.6(4) . . . . ?
C11A N3 C15A C14A -0.7(6) . . . . ?
C11A C12A C13 C14A -1.0(6) . . . . ?
C11A C12A C13 C16 179.6(4) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C12 C13 C16 C17 -170.8(5) . . . . ?
C12 C13 C16 C18 81.9(6) . . . . ?
C12 C13 C16 C19 -44.5(6) . . . . ?
C12A C13 C14A C15A -0.1(6) . . . . ?
C12A C13 C16 C17A -136.2(6) . . . . ?
C12A C13 C16 C18A 97.9(6) . . . . ?
C12A C13 C16 C19A -9.8(6) . . . . ?
C13 C14 C15 N3 -1.4(7) . . . . ?
C13 C14A C15A N3 1.0(7) . . . . ?
C14 C13 C16 C17 9.4(6) . . . . ?
C14 C13 C16 C18 -97.9(6) . . . . ?
C14 C13 C16 C19 135.7(6) . . . . ?
C14A C13 C16 C17A 44.4(6) . . . . ?
C14A C13 C16 C18A -81.5(6) . . . . ?
C14A C13 C16 C19A 170.8(5) . . . . ?
C15 N3 C11 C12 0.4(6) . . . . ?
C15A N3 C11A C12A -0.5(6) . . . . ?
C16 C13 C14 C15 -179.3(4) . . . . ?
C16 C13 C14A C15A 179.3(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 324 electrons were 
found in a volume of 1206Å³ in 3 voids per unit cell. 
This is consistent with the presence of 4[H2O] per Formula Unit 
which account for 360 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 344.6 108.1 '12 water'
2 0.000 0.000 0.500 15.0 0.0 ?
3 0.000 0.500 0.500 14.3 0.0 ?
4 0.167 0.333 0.833 14.3 0.0 ?
5 0.167 0.833 0.833 14.3 0.0 ?
6 0.333 0.667 0.667 344.6 108.1 '12 water'
7 0.333 0.667 0.167 15.0 0.0 ?
8 0.333 0.167 0.167 14.3 0.0 ?
9 0.500 0.500 0.500 14.3 0.0 ?
10 0.500 0.000 0.500 14.3 0.0 ?
11 0.667 0.333 0.333 344.6 108.1 '12 water'
12 0.667 0.333 0.833 15.0 0.0 ?
13 0.667 0.833 0.833 14.3 0.0 ?
14 0.833 0.167 0.167 14.3 0.0 ?
15 0.833 0.667 0.167 14.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b
_audit_block_doi                 10.5517/ccdc.csd.cc24rr2r
_database_code_depnum_ccdc_archive 'CCDC 1989024'
loop_
_audit_author_name
_audit_author_address
'Yong Wang'
;Key Laboratory of Drug Synthesis and Optimization, Jingchu University of Technology
China
;
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H110 Fe2 N6 P4 Ru, 3(F6 P), C3 H6 O'
_chemical_formula_sum            'C103 H116 F18 Fe2 N6 O P7 Ru'
_chemical_formula_weight         2225.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.0216(17)
_cell_length_b                   32.214(5)
_cell_length_c                   27.028(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.184(3)
_cell_angle_gamma                90
_cell_volume                     11222(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30102
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.0427
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'RIGAKU/MSC(2004),CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4588
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            78718
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16958
_reflns_number_total             19681
_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       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1504
_refine_ls_number_reflns         19681
_refine_ls_number_restraints     982
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1084P)²+14.7695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1886
_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
 P5-F1 = P5-F2 = P5-F3 = P5-F4 = P5-F5 = P5-F6
 1.58 with sigma of 0.01
 F2-F3 = F4-F1 = F5-F6
 3.16 with sigma of 0.02
 F1-F3 = F1-F6 = F1-F5 = F1-F2 = F6-F2 = F6-F4 = F6-F3
 2.23 with sigma of 0.02
 P7-F13 = P7-F14 = P7-F15 = P7-F16 = P7-F17 = P7-F18
 1.58 with sigma of 0.01
 F13-F18 = F16-F17 = F15-F14
 3.16 with sigma of 0.02
 F15-F13 = F15-F17 = F15-F18 = F15-F16 = F17-F13 = F17-F14 = F17-F18
 2.23 with sigma of 0.02
 P6-F7 = P6-F8 = P6-F9 = P6-F10 = P6-F11 = P6-F12
 1.58 with sigma of 0.01
 F9-F10 = F7-F8 = F11-F12
 3.16 with sigma of 0.02
 F8-F9 = F8-F12 = F8-F10 = F8-F11 = F9-F12 = F9-F7 = F9-F11
 2.23 with sigma of 0.02
 P6A-F7A = P6A-F8A = P6A-F9A = P6A-F10A = P6A-F11A = P6A-F12A
 1.58 with sigma of 0.01
 F9A-F10A = F7A-F8A = F11A-F12A
 3.16 with sigma of 0.02
 F8A-F9A = F8A-F12A = F8A-F10A = F8A-F11A = F9A-F12A = F9A-F7A = F9A-F11A
 2.23 with sigma of 0.02
 F14A-F15A = F13A-F18A = F16A-F17A
 3.16 with sigma of 0.02
 F13A-F17A = F13A-F15A = F13A-F16A = F13A-F14A = F17A-F15A = F17A-F18A
 2.23 with sigma of 0.02
 F17A-F16A = F15A-F18A = F15A-F16A
 2.23 with sigma of 0.02
 C39-C40 \\sim C39-C40A
 with sigma of 0.02
 C39-C42 \\sim C39-C42A
 with sigma of 0.02
 C39-C41 \\sim C39-C41A
 with sigma of 0.02
 P7-F17 \\sim P7A-F17A
 with sigma of 0.02
 P7-F18 \\sim P7A-F18A
 with sigma of 0.02
 F17-F18 \\sim F17A-F18A
 with sigma of 0.04
 F15-F17 \\sim F15A-F17A
 with sigma of 0.04
 P7-F14 \\sim P7A-F14A
 with sigma of 0.02
 F16-F18 \\sim F16A-F18A
 with sigma of 0.04
 F14-F15 \\sim F14A-F15A
 with sigma of 0.04
 F14-F17 \\sim F14A-F17A
 with sigma of 0.04
 P7-F15 \\sim P7A-F15A
 with sigma of 0.02
 P7-F16 \\sim P7A-F16A
 with sigma of 0.02
 P7-F13 \\sim P7A-F13A
 with sigma of 0.02
 F14-F16 \\sim F14A-F16A
 with sigma of 0.04
 F14-F18 \\sim F14A-F18A
 with sigma of 0.04
 F15-F16 \\sim F15A-F16A
 with sigma of 0.04
 F15-F18 \\sim F15A-F18A
 with sigma of 0.04
 F16-F17 \\sim F16A-F17A
 with sigma of 0.04
 F13-F14 \\sim F13A-F14A
 with sigma of 0.04
 F13-F15 \\sim F13A-F15A
 with sigma of 0.04
 F13-F16 \\sim F13A-F16A
 with sigma of 0.04
 F13-F17 \\sim F13A-F17A
 with sigma of 0.04
 F13-F18 \\sim F13A-F18A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P7A \\sim F13A \\sim F14A \\sim F15A \\sim F16A \\sim F17A \\sim F18A \\sim
C41A \\sim C40A \\sim C42A \\sim P7 \\sim F13 \\sim F14 \\sim F15 \\sim F16
\\sim F17 \\sim F18: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(F2)
\\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F9) \\sim Ueq,
Uanis(F7A) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(P7A)
\\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F16) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F13A) \\sim Ueq, Uanis(F14A) \\sim Ueq, Uanis(F15A) \\sim Ueq,
Uanis(F16A) \\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F17) \\sim Ueq,
Uanis(F18) \\sim Ueq, Uanis(C103) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C40) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F9A) \\sim Ueq,
Uanis(C41A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(P7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O3) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C104)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 F16, P7, F14, F13, F18, F17, F15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F13A, P7A, F14A, F18A, F17A, F15A, F16A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C102, O104, C101, C103
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C106, O3, C105, C104
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F9A, P6A, F7A, F8A, F10A, F11A, F12A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F8, P6, F7, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1A, P5A, F2A, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F6, P5, F1, F2, F3, F4, F5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(P7)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=1-FVAR(2)
 Sof(P7A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=FVAR(2)
 Fixed Sof: P5(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) P5A(0.5)
 F1A(0.5) F2A(0.5) F3A(0.5) F4A(0.5) F5A(0.5) F6A(0.5) P6(0.5) F7(0.5) F8(0.5)
 F9(0.5) F10(0.5) F11(0.5) F12(0.5) P6A(0.5) F7A(0.5) F8A(0.5) F9A(0.5)
 F10A(0.5) F11A(0.5) F12A(0.5) O104(0.5) C101(0.5) H10A(0.5) H10B(0.5)
 H10C(0.5) C102(0.5) C103(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C106(0.5) O3(0.5)
 C105(0.5) H10G(0.5) H10H(0.5) H10I(0.5) C104(0.5) H10J(0.5) H10K(0.5) H10L(0.5)
6.a Riding coordinates:
 C101(H10A,H10B,H10C), C103(H10D,H10E,H10F)
6.b Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C70(H70), C71(H71), C72(H72),
 C73(H73), C74(H74)
6.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C75(H75A,H75B), C76(H76A,H76B)
6.d Me refined with riding coordinates:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C104(H10J,H10K,H10L)
6.e Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C43(H43), C44(H44), C46(H46), C47(H47), C52(H52), C53(H53),
  C55(H55), C56(H56), C61(H61), C62(H62), C64(H64), C65(H65), C78(H78),
 C79(H79), C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86), C87(H87),
  C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C96(H96),
 C97(H97), C98(H98), C99(H99), C100(H100)
6.f Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C41A(H41D,H41E,
 H41F), C40A(H40D,H40E,H40F), C42A(H42D,H42E,H42F), C105(H10G,H10H,H10I)
;
_atom_sites_solution_hydrogens   mixed
_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 0.31740(2) 0.33109(2) 0.23276(2) 0.03119(11) Uani 1 1 d . . . . .
Fe1 Fe 0.37029(4) 0.18632(2) 0.16157(2) 0.03405(15) Uani 1 1 d . . . . .
Fe2 Fe 0.25587(4) 0.46583(2) 0.31918(2) 0.03717(16) Uani 1 1 d . . . . .
N1 N 0.3566(2) 0.24142(10) 0.18618(12) 0.0335(7) Uani 1 1 d . . . . .
N2 N 0.2783(3) 0.41522(10) 0.28726(12) 0.0356(7) Uani 1 1 d . . . . .
N3 N 0.4104(2) 0.31445(9) 0.30031(12) 0.0328(7) Uani 1 1 d . . . . .
N4 N 0.1870(2) 0.30689(10) 0.25980(12) 0.0334(7) Uani 1 1 d . . . . .
N5 N 0.2241(3) 0.34965(11) 0.16664(13) 0.0405(8) Uani 1 1 d . . . . .
N6 N 0.4481(3) 0.35205(10) 0.20172(13) 0.0385(8) Uani 1 1 d . . . . .
C1 C 0.3416(3) 0.27414(12) 0.20264(14) 0.0334(8) Uani 1 1 d . . . . .
C2 C 0.2931(3) 0.38504(12) 0.26486(15) 0.0341(8) Uani 1 1 d . . . . .
C3 C 0.2251(3) 0.16848(13) 0.18057(19) 0.0449(11) Uani 1 1 d . . . . .
H3 H 0.188665 0.182075 0.205472 0.054 Uiso 1 1 calc R . . . .
C4 C 0.2964(3) 0.13584(13) 0.18995(19) 0.0472(11) Uani 1 1 d . . . . .
H4 H 0.317425 0.122305 0.222273 0.057 Uiso 1 1 calc R . . . .
C5 C 0.3310(3) 0.12534(13) 0.1443(2) 0.0498(11) Uani 1 1 d . . . . .
H5 H 0.379435 0.102945 0.139232 0.060 Uiso 1 1 calc R . . . .
C6 C 0.2790(3) 0.15151(16) 0.1065(2) 0.0538(12) Uani 1 1 d . . . . .
H6 H 0.285896 0.150730 0.070857 0.065 Uiso 1 1 calc R . . . .
C7 C 0.2146(3) 0.17850(15) 0.1294(2) 0.0507(11) Uani 1 1 d . . . . .
H7 H 0.169396 0.200050 0.112482 0.061 Uiso 1 1 calc R . . . .
C8 C 0.6006(3) 0.22114(14) 0.19694(17) 0.0445(10) Uani 1 1 d . . . . .
H8A H 0.574794 0.247815 0.206385 0.053 Uiso 1 1 calc R . . . .
H8B H 0.670169 0.217404 0.214661 0.053 Uiso 1 1 calc R . . . .
C9 C 0.6028(3) 0.21997(15) 0.14057(18) 0.0492(11) Uani 1 1 d . . . . .
H9A H 0.653481 0.199735 0.133001 0.059 Uiso 1 1 calc R . . . .
H9B H 0.623030 0.246943 0.129256 0.059 Uiso 1 1 calc R . . . .
C10 C 0.4354(4) 0.25019(14) 0.06648(17) 0.0484(11) Uani 1 1 d . . . . .
C11 C 0.3378(4) 0.26815(15) 0.06461(18) 0.0536(12) Uani 1 1 d . . . . .
H11 H 0.291452 0.258089 0.084929 0.064 Uiso 1 1 calc R . . . .
C12 C 0.3095(5) 0.30108(18) 0.0324(2) 0.0692(16) Uani 1 1 d . . . . .
H12 H 0.244756 0.313419 0.031661 0.083 Uiso 1 1 calc R . . . .
C13 C 0.3774(7) 0.3155(2) 0.0016(2) 0.086(2) Uani 1 1 d . . . . .
H13 H 0.357565 0.337186 -0.020422 0.104 Uiso 1 1 calc R . . . .
C14 C 0.4741(7) 0.2982(2) 0.0033(2) 0.086(2) Uani 1 1 d . . . . .
H14 H 0.519773 0.308397 -0.017284 0.104 Uiso 1 1 calc R . . . .
C15 C 0.5041(5) 0.26551(18) 0.0353(2) 0.0670(15) Uani 1 1 d . . . . .
H15 H 0.569551 0.253756 0.036236 0.080 Uiso 1 1 calc R . . . .
C16 C 0.4955(3) 0.16517(14) 0.06284(18) 0.0472(11) Uani 1 1 d . . . . .
C17 C 0.4444(4) 0.16631(17) 0.0140(2) 0.0581(13) Uani 1 1 d . . . . .
H17 H 0.406561 0.189749 0.002592 0.070 Uiso 1 1 calc R . . . .
C18 C 0.4494(4) 0.1327(2) -0.0178(2) 0.0691(16) Uani 1 1 d . . . . .
H18 H 0.415539 0.134082 -0.050501 0.083 Uiso 1 1 calc R . . . .
C19 C 0.5028(4) 0.0984(2) -0.0020(2) 0.0707(17) Uani 1 1 d . . . . .
H19 H 0.503981 0.075792 -0.023354 0.085 Uiso 1 1 calc R . . . .
C20 C 0.5553(4) 0.09650(19) 0.0457(2) 0.0721(17) Uani 1 1 d . . . . .
H20 H 0.593134 0.072866 0.056336 0.087 Uiso 1 1 calc R . . . .
C21 C 0.5523(4) 0.13026(17) 0.0784(2) 0.0620(14) Uani 1 1 d . . . . .
H21 H 0.588561 0.129019 0.110625 0.074 Uiso 1 1 calc R . . . .
C22 C 0.5929(4) 0.13182(15) 0.2125(2) 0.0525(12) Uani 1 1 d . . . . .
C23 C 0.5483(4) 0.09428(16) 0.2214(3) 0.084(2) Uani 1 1 d . . . . .
H23 H 0.481391 0.093753 0.229760 0.101 Uiso 1 1 calc R . . . .
C24 C 0.6006(5) 0.0577(2) 0.2183(3) 0.095(2) Uani 1 1 d . U . . .
H24 H 0.569322 0.032646 0.224491 0.114 Uiso 1 1 calc R . . . .
C25 C 0.6994(6) 0.0580(2) 0.2059(3) 0.097(2) Uani 1 1 d . U . . .
H25 H 0.733638 0.033088 0.202493 0.116 Uiso 1 1 calc R . . . .
C26 C 0.7481(5) 0.0949(2) 0.1985(3) 0.086(2) Uani 1 1 d . . . . .
H26 H 0.815572 0.095138 0.191011 0.104 Uiso 1 1 calc R . . . .
C27 C 0.6946(4) 0.13224(18) 0.2025(2) 0.0619(14) Uani 1 1 d . . . . .
H27 H 0.727329 0.157407 0.198373 0.074 Uiso 1 1 calc R . . . .
C28 C 0.5092(4) 0.18460(13) 0.28005(17) 0.0453(10) Uani 1 1 d . . . . .
C29 C 0.4147(4) 0.19175(15) 0.29698(19) 0.0559(12) Uani 1 1 d . . . . .
H29 H 0.355261 0.195761 0.273980 0.067 Uiso 1 1 calc R . . . .
C30 C 0.4080(6) 0.19296(19) 0.3476(2) 0.0763(17) Uani 1 1 d . . . . .
H30 H 0.344456 0.198066 0.358335 0.092 Uiso 1 1 calc R . . . .
C31 C 0.4934(7) 0.1868(2) 0.3813(2) 0.086(2) Uani 1 1 d . . . . .
H31 H 0.487756 0.187198 0.415215 0.103 Uiso 1 1 calc R . . . .
C32 C 0.5869(7) 0.1799(2) 0.3667(2) 0.084(2) Uani 1 1 d . . . . .
H32 H 0.644850 0.175782 0.390582 0.101 Uiso 1 1 calc R . . . .
C33 C 0.5971(5) 0.17906(16) 0.3153(2) 0.0644(14) Uani 1 1 d . . . . .
H33 H 0.661686 0.174843 0.305201 0.077 Uiso 1 1 calc R . . . .
C34 C 0.4585(4) 0.34088(14) 0.15474(17) 0.0471(10) Uani 1 1 d . . . . .
H34 H 0.404250 0.326512 0.136107 0.057 Uiso 1 1 calc R . . . .
C35 C 0.5448(4) 0.34956(15) 0.13287(18) 0.0533(12) Uani 1 1 d . . . . .
H35 H 0.547258 0.341158 0.100136 0.064 Uiso 1 1 calc R . . . .
C36 C 0.6283(4) 0.37060(15) 0.15869(19) 0.0526(11) Uani 1 1 d . . . . .
C37 C 0.6167(4) 0.38280(16) 0.20673(19) 0.0537(12) Uani 1 1 d . . . . .
H37 H 0.669784 0.397408 0.225884 0.064 Uiso 1 1 calc R . . . .
C38 C 0.5271(3) 0.37350(13) 0.22659(17) 0.0426(10) Uani 1 1 d . . . . .
H38 H 0.521612 0.382602 0.258760 0.051 Uiso 1 1 calc R . . . .
C39 C 0.7269(5) 0.37900(19) 0.1358(2) 0.0681(15) Uani 1 1 d D . . . .
C40 C 0.7753(10) 0.3365(4) 0.1266(6) 0.112(5) Uani 0.654(13) 1 d D U P A 1
H40A H 0.785342 0.320901 0.157221 0.167 Uiso 0.654(13) 1 calc GR . P A 1
H40B H 0.840881 0.340532 0.115038 0.167 Uiso 0.654(13) 1 calc GR . P A 1
H40C H 0.729595 0.321455 0.101851 0.167 Uiso 0.654(13) 1 calc GR . P A 1
C41 C 0.8075(9) 0.4037(5) 0.1709(5) 0.110(5) Uani 0.654(13) 1 d D . P A 1
H41A H 0.780538 0.430774 0.176370 0.165 Uiso 0.654(13) 1 calc GR . P A 1
H41B H 0.869937 0.406317 0.156101 0.165 Uiso 0.654(13) 1 calc GR . P A 1
H41C H 0.822497 0.389395 0.202301 0.165 Uiso 0.654(13) 1 calc GR . P A 1
C42 C 0.6993(8) 0.4027(4) 0.0875(4) 0.086(4) Uani 0.654(13) 1 d D . P A 1
H42A H 0.649500 0.387093 0.065262 0.130 Uiso 0.654(13) 1 calc GR . P A 1
H42B H 0.760684 0.406813 0.072132 0.130 Uiso 0.654(13) 1 calc GR . P A 1
H42C H 0.670313 0.429097 0.094245 0.130 Uiso 0.654(13) 1 calc GR . P A 1
C43 C 0.1516(3) 0.32494(14) 0.14155(16) 0.0429(10) Uani 1 1 d . . . . .
H43 H 0.142698 0.298404 0.153831 0.051 Uiso 1 1 calc R . . . .
C44 C 0.0894(4) 0.33727(17) 0.09819(18) 0.0550(12) Uani 1 1 d . . . . .
H44 H 0.039783 0.318984 0.082561 0.066 Uiso 1 1 calc R . . . .
C45 C 0.0990(4) 0.37573(18) 0.07773(17) 0.0572(13) Uani 1 1 d . . . . .
C46 C 0.1749(5) 0.40139(18) 0.1039(2) 0.0640(14) Uani 1 1 d . . . . .
H46 H 0.185800 0.427819 0.091796 0.077 Uiso 1 1 calc R . . . .
C47 C 0.2338(4) 0.38779(15) 0.14758(18) 0.0531(11) Uani 1 1 d . . . . .
H47 H 0.282361 0.405846 0.164518 0.064 Uiso 1 1 calc R . . . .
C48 C 0.0359(5) 0.3904(2) 0.0290(2) 0.0769(18) Uani 1 1 d . . . . .
C49 C 0.1077(6) 0.3924(3) -0.0105(3) 0.112(3) Uani 1 1 d . U . . .
H49A H 0.139344 0.365751 -0.013392 0.168 Uiso 1 1 calc R . . . .
H49B H 0.068577 0.399905 -0.042085 0.168 Uiso 1 1 calc R . . . .
H49C H 0.160654 0.412797 -0.001127 0.168 Uiso 1 1 calc R . . . .
C50 C -0.0501(6) 0.3575(3) 0.0096(2) 0.098(2) Uani 1 1 d . . . . .
H50A H -0.017871 0.331303 0.004607 0.147 Uiso 1 1 calc R . . . .
H50B H -0.096787 0.354265 0.033820 0.147 Uiso 1 1 calc R . . . .
H50C H -0.088110 0.366800 -0.021477 0.147 Uiso 1 1 calc R . . . .
C51 C -0.0177(6) 0.4309(3) 0.0363(3) 0.108(3) Uani 1 1 d . . . . .
H51A H -0.061755 0.427558 0.061692 0.163 Uiso 1 1 calc R . . . .
H51B H 0.033264 0.451861 0.046483 0.163 Uiso 1 1 calc R . . . .
H51C H -0.058812 0.438968 0.005525 0.163 Uiso 1 1 calc R . . . .
C52 C 0.1897(3) 0.26894(13) 0.28107(16) 0.0404(9) Uani 1 1 d . . . . .
H52 H 0.252357 0.254641 0.285538 0.048 Uiso 1 1 calc R . . . .
C53 C 0.1049(3) 0.25033(14) 0.29646(18) 0.0471(10) Uani 1 1 d . . . . .
H53 H 0.111517 0.224227 0.311264 0.057 Uiso 1 1 calc R . . . .
C54 C 0.0086(3) 0.27034(15) 0.29005(17) 0.0461(10) Uani 1 1 d . . . . .
C55 C 0.0073(3) 0.30991(15) 0.26992(17) 0.0474(11) Uani 1 1 d . . . . .
H55 H -0.053921 0.325162 0.266034 0.057 Uiso 1 1 calc R . . . .
C56 C 0.0954(3) 0.32698(13) 0.25558(16) 0.0390(9) Uani 1 1 d . . . . .
H56 H 0.091565 0.353674 0.242333 0.047 Uiso 1 1 calc R . . . .
C57 C -0.0868(4) 0.24874(19) 0.3060(2) 0.0631(14) Uani 1 1 d . . . . .
C58 C -0.0966(5) 0.20547(18) 0.2816(3) 0.0750(17) Uani 1 1 d . . . . .
H58A H -0.155808 0.191428 0.291123 0.113 Uiso 1 1 calc R . . . .
H58B H -0.104918 0.208333 0.245937 0.113 Uiso 1 1 calc R . . . .
H58C H -0.035081 0.189658 0.292675 0.113 Uiso 1 1 calc R . . . .
C59 C -0.1855(4) 0.2733(2) 0.2884(3) 0.0763(19) Uani 1 1 d . . . . .
H59A H -0.180254 0.300335 0.303391 0.115 Uiso 1 1 calc R . . . .
H59B H -0.194204 0.275932 0.252695 0.115 Uiso 1 1 calc R . . . .
H59C H -0.244095 0.258920 0.298131 0.115 Uiso 1 1 calc R . . . .
C60 C -0.0698(5) 0.2443(3) 0.3634(2) 0.096(2) Uani 1 1 d . . . . .
H60A H -0.063733 0.271403 0.378431 0.144 Uiso 1 1 calc R . . . .
H60B H -0.127655 0.230002 0.373852 0.144 Uiso 1 1 calc R . . . .
H60C H -0.007342 0.228894 0.373697 0.144 Uiso 1 1 calc R . . . .
C61 C 0.5080(3) 0.29983(13) 0.30296(16) 0.0386(9) Uani 1 1 d . . . . .
H61 H 0.532847 0.293542 0.273248 0.046 Uiso 1 1 calc R . . . .
C62 C 0.5725(3) 0.29371(14) 0.34699(17) 0.0437(10) Uani 1 1 d . . . . .
H62 H 0.640109 0.284618 0.346273 0.052 Uiso 1 1 calc R . . . .
C63 C 0.5386(3) 0.30086(13) 0.39257(16) 0.0411(9) Uani 1 1 d . . . . .
C64 C 0.4361(3) 0.31417(13) 0.38958(16) 0.0419(9) Uani 1 1 d . . . . .
H64 H 0.407967 0.318742 0.418859 0.050 Uiso 1 1 calc R . . . .
C65 C 0.3759(3) 0.32065(12) 0.34437(15) 0.0364(9) Uani 1 1 d . . . . .
H65 H 0.308003 0.329755 0.344123 0.044 Uiso 1 1 calc R . . . .
C66 C 0.6087(4) 0.29721(16) 0.44300(18) 0.0536(12) Uani 1 1 d . . . . .
C67 C 0.5583(5) 0.26829(19) 0.4779(2) 0.0692(15) Uani 1 1 d . . . . .
H67A H 0.491326 0.278940 0.482277 0.104 Uiso 1 1 calc R . . . .
H67B H 0.550647 0.241039 0.463469 0.104 Uiso 1 1 calc R . . . .
H67C H 0.601467 0.266828 0.509758 0.104 Uiso 1 1 calc R . . . .
C68 C 0.7140(4) 0.2798(2) 0.4367(2) 0.0687(15) Uani 1 1 d . . . . .
H68A H 0.705776 0.252634 0.422096 0.103 Uiso 1 1 calc R . . . .
H68B H 0.746733 0.297722 0.415165 0.103 Uiso 1 1 calc R . . . .
H68C H 0.756436 0.278088 0.468701 0.103 Uiso 1 1 calc R . . . .
C69 C 0.6213(6) 0.34067(19) 0.4663(3) 0.089(2) Uani 1 1 d . . . . .
H69A H 0.554335 0.351564 0.470222 0.133 Uiso 1 1 calc R . . . .
H69B H 0.663588 0.338999 0.498343 0.133 Uiso 1 1 calc R . . . .
H69C H 0.653886 0.358633 0.444807 0.133 Uiso 1 1 calc R . . . .
C70 C 0.0916(4) 0.46884(15) 0.2979(2) 0.0534(12) Uani 1 1 d . . . . .
H70 H 0.044874 0.444921 0.292430 0.064 Uiso 1 1 calc R . . . .
C71 C 0.1206(4) 0.48920(15) 0.3440(2) 0.0557(12) Uani 1 1 d . . . . .
H71 H 0.096042 0.482695 0.375726 0.067 Uiso 1 1 calc R . . . .
C72 C 0.1906(4) 0.52178(14) 0.3355(2) 0.0545(13) Uani 1 1 d . . . . .
H72 H 0.221427 0.542005 0.360321 0.065 Uiso 1 1 calc R . . . .
C73 C 0.2018(4) 0.52163(14) 0.2837(2) 0.0565(13) Uani 1 1 d . . . . .
H73 H 0.242646 0.541243 0.266735 0.068 Uiso 1 1 calc R . . . .
C74 C 0.1406(4) 0.48847(14) 0.2611(2) 0.0539(12) Uani 1 1 d . . . . .
H74 H 0.133651 0.480552 0.225743 0.065 Uiso 1 1 calc R . . . .
C75 C 0.4516(3) 0.43368(13) 0.40458(16) 0.0394(9) Uani 1 1 d . . . . .
H75A H 0.488851 0.454119 0.426618 0.047 Uiso 1 1 calc R . . . .
H75B H 0.465425 0.406496 0.419496 0.047 Uiso 1 1 calc R . . . .
C76 C 0.4902(3) 0.43504(12) 0.35323(16) 0.0383(9) Uani 1 1 d . . . . .
H76A H 0.473167 0.409342 0.335221 0.046 Uiso 1 1 calc R . . . .
H76B H 0.564887 0.438735 0.357469 0.046 Uiso 1 1 calc R . . . .
C77 C 0.2930(3) 0.48220(13) 0.44603(17) 0.0426(10) Uani 1 1 d . . . . .
C78 C 0.2094(4) 0.47901(15) 0.4720(2) 0.0539(12) Uani 1 1 d . . . . .
H78 H 0.166183 0.455960 0.467123 0.065 Uiso 1 1 calc R . . . .
C79 C 0.1890(5) 0.50991(17) 0.5054(2) 0.0650(14) Uani 1 1 d . . . . .
H79 H 0.132900 0.507298 0.522989 0.078 Uiso 1 1 calc R . . . .
C80 C 0.2527(5) 0.54457(17) 0.5123(2) 0.0660(15) Uani 1 1 d . . . . .
H80 H 0.238860 0.565457 0.534183 0.079 Uiso 1 1 calc R . . . .
C81 C 0.3363(4) 0.54795(16) 0.4869(2) 0.0607(13) Uani 1 1 d . . . . .
H81 H 0.378946 0.571171 0.491704 0.073 Uiso 1 1 calc R . . . .
C82 C 0.3578(4) 0.51718(14) 0.45405(19) 0.0518(11) Uani 1 1 d . . . . .
H82 H 0.415151 0.519660 0.437311 0.062 Uiso 1 1 calc R . . . .
C83 C 0.2525(3) 0.39732(13) 0.41763(16) 0.0410(9) Uani 1 1 d . . . . .
C84 C 0.2904(4) 0.37970(15) 0.46408(18) 0.0492(11) Uani 1 1 d . . . . .
H84 H 0.343681 0.392730 0.484989 0.059 Uiso 1 1 calc R . . . .
C85 C 0.2490(4) 0.34306(15) 0.4789(2) 0.0558(12) Uani 1 1 d . . . . .
H85 H 0.274557 0.331444 0.509667 0.067 Uiso 1 1 calc R . . . .
C86 C 0.1697(4) 0.32360(16) 0.4481(2) 0.0599(13) Uani 1 1 d . . . . .
H86 H 0.143203 0.298579 0.457939 0.072 Uiso 1 1 calc R . . . .
C87 C 0.1292(4) 0.34119(15) 0.4026(2) 0.0571(13) Uani 1 1 d . . . . .
H87 H 0.074750 0.328329 0.382267 0.068 Uiso 1 1 calc R . . . .
C88 C 0.1706(3) 0.37813(14) 0.38740(17) 0.0444(10) Uani 1 1 d . . . . .
H88 H 0.143375 0.390042 0.357003 0.053 Uiso 1 1 calc R . . . .
C89 C 0.4876(3) 0.52440(13) 0.35053(17) 0.0428(10) Uani 1 1 d . . . . .
C90 C 0.5795(3) 0.52116(14) 0.38319(18) 0.0461(10) Uani 1 1 d . . . . .
H90 H 0.611809 0.495474 0.388581 0.055 Uiso 1 1 calc R . . . .
C91 C 0.6237(4) 0.55593(15) 0.4079(2) 0.0553(12) Uani 1 1 d . . . . .
H91 H 0.685284 0.553401 0.429717 0.066 Uiso 1 1 calc R . . . .
C92 C 0.5769(4) 0.59424(16) 0.4002(2) 0.0633(14) Uani 1 1 d . . . . .
H92 H 0.606290 0.617418 0.417241 0.076 Uiso 1 1 calc R . . . .
C93 C 0.4860(4) 0.59801(16) 0.3672(2) 0.0687(16) Uani 1 1 d . . . . .
H93 H 0.454646 0.623848 0.361572 0.082 Uiso 1 1 calc R . . . .
C94 C 0.4417(4) 0.56344(15) 0.3424(2) 0.0598(13) Uani 1 1 d . . . . .
H94 H 0.380709 0.566204 0.320065 0.072 Uiso 1 1 calc R . . . .
C95 C 0.4686(4) 0.48069(13) 0.25796(17) 0.0441(10) Uani 1 1 d . . . . .
C96 C 0.3988(4) 0.47893(15) 0.21412(18) 0.0528(11) Uani 1 1 d . . . . .
H96 H 0.328332 0.475267 0.215383 0.063 Uiso 1 1 calc R . . . .
C97 C 0.4350(5) 0.48269(18) 0.1681(2) 0.0719(16) Uani 1 1 d . . . . .
H97 H 0.388178 0.481300 0.138735 0.086 Uiso 1 1 calc R . . . .
C98 C 0.5375(6) 0.48835(19) 0.1655(2) 0.0786(18) Uani 1 1 d . . . . .
H98 H 0.560601 0.490969 0.134667 0.094 Uiso 1 1 calc R . . . .
C99 C 0.6066(5) 0.4902(2) 0.2086(3) 0.0775(17) Uani 1 1 d . . . . .
H99 H 0.676731 0.494069 0.206932 0.093 Uiso 1 1 calc R . . . .
C100 C 0.5729(4) 0.48622(16) 0.2551(2) 0.0581(12) Uani 1 1 d . . . . .
H100 H 0.620522 0.487298 0.284150 0.070 Uiso 1 1 calc R . . . .
P1 P 0.51568(8) 0.17941(3) 0.21362(4) 0.0387(2) Uani 1 1 d . . . . .
P2 P 0.47280(8) 0.20595(3) 0.10753(4) 0.0400(3) Uani 1 1 d . . . . .
P3 P 0.31086(8) 0.44454(3) 0.39765(4) 0.0375(2) Uani 1 1 d . . . . .
P4 P 0.42546(8) 0.47890(3) 0.31868(4) 0.0379(2) Uani 1 1 d . . . . .
P5 P 0.8257(5) 0.42045(18) 0.3423(2) 0.0456(11) Uani 0.5 1 d D U P B 1
F1 F 0.7990(6) 0.3945(2) 0.3886(2) 0.0748(17) Uani 0.5 1 d D U P B 1
F2 F 0.7332(12) 0.3982(5) 0.3088(6) 0.134(4) Uani 0.5 1 d D U P B 1
F3 F 0.9229(8) 0.4399(4) 0.3770(6) 0.097(3) Uani 0.5 1 d D U P B 1
F4 F 0.8550(8) 0.4488(4) 0.2979(4) 0.093(2) Uani 0.5 1 d D U P B 1
F5 F 0.8978(10) 0.3858(3) 0.3271(4) 0.131(3) Uani 0.5 1 d D U P B 1
F6 F 0.7592(5) 0.4576(2) 0.3598(3) 0.0833(19) Uani 0.5 1 d D U P B 1
P5A P 0.8310(9) 0.4151(3) 0.3412(4) 0.090(2) Uani 0.5 1 d . U P C 2
F1A F 0.7721(9) 0.4225(6) 0.3851(4) 0.143(3) Uani 0.5 1 d . U P C 2
F2A F 0.7200(12) 0.4077(6) 0.3135(6) 0.124(3) Uani 0.5 1 d . U P C 2
F3A F 0.9339(11) 0.4272(5) 0.3718(7) 0.114(3) Uani 0.5 1 d . U P C 2
F4A F 0.8502(9) 0.3668(4) 0.3619(4) 0.131(3) Uani 0.5 1 d . U P C 2
F5A F 0.8896(9) 0.4009(4) 0.2969(4) 0.130(3) Uani 0.5 1 d . U P C 2
F6A F 0.8223(12) 0.4568(5) 0.3107(6) 0.136(3) Uani 0.5 1 d . U P C 2
P6 P -0.0923(4) 0.2189(2) 0.1182(3) 0.0597(14) Uani 0.5 1 d D U P D 1
F7 F -0.1504(9) 0.2413(3) 0.1589(4) 0.083(2) Uani 0.5 1 d D U P D 1
F8 F -0.0319(10) 0.1939(4) 0.0799(5) 0.076(2) Uani 0.5 1 d D U P D 1
F9 F 0.0063(6) 0.2461(3) 0.1330(5) 0.123(3) Uani 0.5 1 d D U P D 1
F10 F -0.1885(6) 0.1903(3) 0.1004(4) 0.104(2) Uani 0.5 1 d D U P D 1
F11 F -0.1314(9) 0.2511(4) 0.0756(4) 0.124(3) Uani 0.5 1 d D U P D 1
F12 F -0.0481(9) 0.1860(2) 0.1594(3) 0.098(2) Uani 0.5 1 d D U P D 1
P6A P -0.0974(6) 0.2238(2) 0.1156(3) 0.0727(17) Uani 0.5 1 d D U P E 2
F7A F -0.1604(11) 0.2529(3) 0.1481(5) 0.097(3) Uani 0.5 1 d D U P E 2
F8A F -0.0466(11) 0.1935(4) 0.0796(5) 0.079(3) Uani 0.5 1 d D U P E 2
F9A F -0.1375(8) 0.1858(2) 0.1437(4) 0.097(2) Uani 0.5 1 d D U P E 2
F10A F -0.0665(9) 0.2619(3) 0.0855(5) 0.119(3) Uani 0.5 1 d D U P E 2
F11A F -0.2033(5) 0.2242(3) 0.0782(3) 0.0922(19) Uani 0.5 1 d D U P E 2
F12A F 0.0056(6) 0.2246(5) 0.1543(4) 0.127(3) Uani 0.5 1 d D U P E 2
P7A P 0.1149(7) 0.5375(2) 0.1317(2) 0.163(2) Uani 0.558(8) 1 d D U P F 1
F13A F 0.1098(14) 0.4893(3) 0.1465(5) 0.211(4) Uani 0.558(8) 1 d D U P F 1
F14A F 0.0394(13) 0.5498(5) 0.1711(5) 0.205(4) Uani 0.558(8) 1 d D U P F 1
F15A F 0.1908(12) 0.5223(5) 0.0913(5) 0.212(4) Uani 0.558(8) 1 d D U P F 1
F16A F 0.2067(10) 0.5417(5) 0.1694(4) 0.197(4) Uani 0.558(8) 1 d D U P F 1
F17A F 0.0195(10) 0.5315(5) 0.0943(5) 0.211(4) Uani 0.558(8) 1 d D U P F 1
F18A F 0.1280(11) 0.5845(3) 0.1109(5) 0.196(4) Uani 0.558(8) 1 d D U P F 1
C41A C 0.8172(13) 0.3600(7) 0.1691(8) 0.087(7) Uani 0.346(13) 1 d D U P A 2
H41D H 0.816956 0.369222 0.202839 0.130 Uiso 0.346(13) 1 calc GR . P A 2
H41E H 0.880822 0.368323 0.157868 0.130 Uiso 0.346(13) 1 calc GR . P A 2
H41F H 0.811456 0.330287 0.167767 0.130 Uiso 0.346(13) 1 calc GR . P A 2
C40A C 0.727(2) 0.3570(11) 0.0848(9) 0.128(11) Uani 0.346(13) 1 d D U P A 2
H40D H 0.700680 0.329317 0.086603 0.192 Uiso 0.346(13) 1 calc GR . P A 2
H40E H 0.797157 0.355737 0.077222 0.192 Uiso 0.346(13) 1 calc GR . P A 2
H40F H 0.684777 0.372201 0.059163 0.192 Uiso 0.346(13) 1 calc GR . P A 2
C42A C 0.7482(17) 0.4256(5) 0.1368(11) 0.104(10) Uani 0.346(13) 1 d D U P A 2
H42D H 0.689483 0.439907 0.119117 0.156 Uiso 0.346(13) 1 calc GR . P A 2
H42E H 0.808420 0.431160 0.121068 0.156 Uiso 0.346(13) 1 calc GR . P A 2
H42F H 0.760205 0.435087 0.170806 0.156 Uiso 0.346(13) 1 calc GR . P A 2
P7 P 0.1194(11) 0.5476(4) 0.1357(5) 0.220(4) Uani 0.442(8) 1 d D U P F 2
F13 F 0.1899(15) 0.5071(6) 0.1462(7) 0.208(5) Uani 0.442(8) 1 d D U P F 2
F14 F 0.2183(15) 0.5638(8) 0.1126(8) 0.257(5) Uani 0.442(8) 1 d D U P F 2
F15 F 0.0306(14) 0.5235(7) 0.1605(8) 0.241(5) Uani 0.442(8) 1 d D U P F 2
F16 F 0.078(2) 0.5274(7) 0.0836(6) 0.236(5) Uani 0.442(8) 1 d D U P F 2
F17 F 0.1648(17) 0.5687(6) 0.1865(6) 0.249(6) Uani 0.442(8) 1 d D U P F 2
F18 F 0.0369(17) 0.5847(5) 0.1276(8) 0.237(5) Uani 0.442(8) 1 d D U P F 2
O104 O 0.4196(12) 0.4795(5) -0.0500(5) 0.137(4) Uani 0.5 1 d . U P . .
C101 C 0.4142(14) 0.4386(5) 0.0233(6) 0.107(4) Uani 0.5 1 d . U P . .
H10A H 0.411186 0.412399 0.006213 0.161 Uiso 0.5 1 d R . P . .
H10B H 0.365676 0.438509 0.046963 0.161 Uiso 0.5 1 d R . P . .
H10C H 0.482986 0.442909 0.040603 0.161 Uiso 0.5 1 d R . P . .
C102 C 0.3877(16) 0.4704(6) -0.0105(7) 0.117(5) Uani 0.5 1 d . U P . .
C103 C 0.3189(17) 0.5015(7) 0.0109(7) 0.136(6) Uani 0.5 1 d . U P . .
H10D H 0.312383 0.493272 0.044476 0.204 Uiso 0.5 1 d R . P . .
H10E H 0.251383 0.502322 -0.008744 0.204 Uiso 0.5 1 d R . P . .
H10F H 0.350143 0.528472 0.011256 0.204 Uiso 0.5 1 d R . P . .
C106 C 0.7126(19) 0.5927(8) 0.1204(9) 0.136(5) Uani 0.5 1 d . U P . .
O3 O 0.7005(13) 0.6143(6) 0.0841(6) 0.179(6) Uani 0.5 1 d . U P . .
C105 C 0.782(2) 0.5615(8) 0.1287(10) 0.171(8) Uani 0.5 1 d . U P . .
H10G H 0.760982 0.539087 0.106125 0.257 Uiso 0.5 1 calc GR . P . .
H10H H 0.785058 0.551961 0.162521 0.257 Uiso 0.5 1 calc GR . P . .
H10I H 0.849096 0.571301 0.123321 0.257 Uiso 0.5 1 calc GR . P . .
C104 C 0.658(2) 0.5984(6) 0.1553(9) 0.151(6) Uani 0.5 1 d . U P . .
H10J H 0.677329 0.578584 0.181507 0.226 Uiso 0.5 1 calc R . P . .
H10K H 0.669247 0.625994 0.168453 0.226 Uiso 0.5 1 calc R . P . .
H10L H 0.585848 0.594964 0.142370 0.226 Uiso 0.5 1 calc R . 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 N3 2.111(3) . y
Ru1 N4 2.093(3) . y
Ru1 N5 2.100(4) . y
Ru1 N6 2.112(3) . y
Ru1 C1 2.050(4) . y
Ru1 C2 1.988(4) . y
Fe1 N1 1.913(3) . y
Fe1 C3 2.109(4) . y
Fe1 C4 2.090(4) . y
Fe1 C5 2.067(4) . y
Fe1 C6 2.094(4) . y
Fe1 C7 2.104(4) . y
Fe1 P1 2.2032(12) . y
Fe1 P2 2.2069(13) . y
Fe2 N2 1.886(3) . y
Fe2 C70 2.137(5) . y
Fe2 C71 2.110(5) . y
Fe2 C72 2.066(4) . y
Fe2 C73 2.111(5) . y
Fe2 C74 2.140(4) . y
Fe2 P3 2.2471(13) . y
Fe2 P4 2.2501(13) . y
N1 C1 1.171(5) . ?
N2 C2 1.176(5) . ?
N3 C61 1.347(5) . ?
N3 C65 1.346(5) . ?
N4 C52 1.349(5) . ?
N4 C56 1.347(5) . ?
N5 C43 1.343(6) . ?
N5 C47 1.345(6) . ?
N6 C34 1.345(6) . ?
N6 C38 1.339(5) . ?
C3 H3 0.9800 . ?
C3 C4 1.402(6) . ?
C3 C7 1.408(7) . ?
C4 H4 0.9800 . ?
C4 C5 1.415(7) . ?
C5 H5 0.9800 . ?
C5 C6 1.420(7) . ?
C6 H6 0.9800 . ?
C6 C7 1.410(7) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.528(7) . ?
C8 P1 1.837(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 P2 1.854(4) . ?
C10 C11 1.391(7) . ?
C10 C15 1.402(7) . ?
C10 P2 1.829(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(7) . ?
C16 C21 1.379(7) . ?
C16 P2 1.837(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.345(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.407(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(8) . ?
C22 C27 1.389(7) . ?
C22 P1 1.836(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.400(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.391(7) . ?
C28 C33 1.394(7) . ?
C28 P1 1.817(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.349(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.350(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.415(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.372(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(7) . ?
C36 C37 1.385(7) . ?
C36 C39 1.526(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.543(12) . ?
C39 C41 1.533(12) . ?
C39 C42 1.512(11) . ?
C39 C41A 1.505(17) . ?
C39 C40A 1.551(18) . ?
C39 C42A 1.526(17) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.385(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.370(8) . ?
C45 C46 1.400(8) . ?
C45 C48 1.525(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.385(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.519(9) . ?
C48 C50 1.578(10) . ?
C48 C51 1.504(10) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C53 1.372(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.398(7) . ?
C54 C55 1.385(7) . ?
C54 C57 1.538(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.377(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.539(8) . ?
C57 C59 1.525(8) . ?
C57 C60 1.543(8) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9300 . ?
C61 C62 1.370(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.386(6) . ?
C63 C64 1.394(6) . ?
C63 C66 1.533(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.371(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.538(8) . ?
C66 C68 1.514(7) . ?
C66 C69 1.534(7) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70 0.9800 . ?
C70 C71 1.411(7) . ?
C70 C74 1.407(8) . ?
C71 H71 0.9800 . ?
C71 C72 1.430(7) . ?
C72 H72 0.9800 . ?
C72 C73 1.428(8) . ?
C73 H73 0.9800 . ?
C73 C74 1.418(7) . ?
C74 H74 0.9800 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.542(6) . ?
C75 P3 1.849(4) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 P4 1.832(4) . ?
C77 C78 1.380(7) . ?
C77 C82 1.405(6) . ?
C77 P3 1.823(4) . ?
C78 H78 0.9300 . ?
C78 C79 1.395(7) . ?
C79 H79 0.9300 . ?
C79 C80 1.388(8) . ?
C80 H80 0.9300 . ?
C80 C81 1.372(8) . ?
C81 H81 0.9300 . ?
C81 C82 1.385(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.402(6) . ?
C83 C88 1.393(6) . ?
C83 P3 1.816(4) . ?
C84 H84 0.9300 . ?
C84 C85 1.381(7) . ?
C85 H85 0.9300 . ?
C85 C86 1.381(8) . ?
C86 H86 0.9300 . ?
C86 C87 1.389(8) . ?
C87 H87 0.9300 . ?
C87 C88 1.391(7) . ?
C88 H88 0.9300 . ?
C89 C90 1.386(6) . ?
C89 C94 1.397(6) . ?
C89 P4 1.829(4) . ?
C90 H90 0.9300 . ?
C90 C91 1.386(6) . ?
C91 H91 0.9300 . ?
C91 C92 1.379(7) . ?
C92 H92 0.9300 . ?
C92 C93 1.383(7) . ?
C93 H93 0.9300 . ?
C93 C94 1.383(7) . ?
C94 H94 0.9300 . ?
C95 C96 1.388(7) . ?
C95 C100 1.383(7) . ?
C95 P4 1.809(5) . ?
C96 H96 0.9300 . ?
C96 C97 1.397(8) . ?
C97 H97 0.9300 . ?
C97 C98 1.359(9) . ?
C98 H98 0.9300 . ?
C98 C99 1.368(9) . ?
C99 H99 0.9300 . ?
C99 C100 1.393(8) . ?
C100 H100 0.9300 . ?
P5 F1 1.585(7) . ?
P5 F2 1.573(8) . ?
P5 F3 1.592(7) . ?
P5 F4 1.596(7) . ?
P5 F5 1.550(7) . ?
P5 F6 1.588(7) . ?
P5A F1A 1.521(13) . ?
P5A F2A 1.549(15) . ?
P5A F3A 1.521(14) . ?
P5A F4A 1.661(15) . ?
P5A F5A 1.576(13) . ?
P5A F6A 1.570(15) . ?
P6 F7 1.594(7) . ?
P6 F8 1.605(7) . ?
P6 F9 1.558(7) . ?
P6 F10 1.575(7) . ?
P6 F11 1.579(7) . ?
P6 F12 1.585(7) . ?
P6A F7A 1.590(7) . ?
P6A F8A 1.588(7) . ?
P6A F9A 1.569(7) . ?
P6A F10A 1.556(7) . ?
P6A F11A 1.591(7) . ?
P6A F12A 1.579(7) . ?
P7A F13A 1.606(11) . ?
P7A F14A 1.597(11) . ?
P7A F15A 1.649(11) . ?
P7A F16A 1.462(11) . ?
P7A F17A 1.498(11) . ?
P7A F18A 1.633(10) . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
P7 F13 1.597(8) . ?
P7 F14 1.596(9) . ?
P7 F15 1.616(8) . ?
P7 F16 1.576(8) . ?
P7 F17 1.569(8) . ?
P7 F18 1.601(8) . ?
O104 C102 1.236(19) . ?
C101 H10A 0.9598 . ?
C101 H10B 0.9603 . ?
C101 H10C 0.9600 . ?
C101 C102 1.38(2) . ?
C102 C103 1.51(3) . ?
C103 H10D 0.9606 . ?
C103 H10E 0.9600 . ?
C103 H10F 0.9602 . ?
C106 O3 1.20(2) . ?
C106 C105 1.35(3) . ?
C106 C104 1.27(3) . ?
C105 H10G 0.9600 . ?
C105 H10H 0.9600 . ?
C105 H10I 0.9600 . ?
C104 H10J 0.9600 . ?
C104 H10K 0.9600 . ?
C104 H10L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 N6 91.68(13) . . y
N4 Ru1 N3 89.85(12) . . y
N4 Ru1 N5 90.19(13) . . y
N4 Ru1 N6 175.93(12) . . y
N5 Ru1 N3 178.03(12) . . y
N5 Ru1 N6 88.40(14) . . y
C1 Ru1 N3 90.83(13) . . y
C1 Ru1 N4 89.06(14) . . y
C1 Ru1 N5 91.14(14) . . y
C1 Ru1 N6 87.15(14) . . y
C2 Ru1 N3 87.25(14) . . y
C2 Ru1 N4 89.18(14) . . y
C2 Ru1 N5 90.79(15) . . y
C2 Ru1 N6 94.67(14) . . y
C2 Ru1 C1 177.39(16) . . y
N1 Fe1 C3 92.12(15) . . y
N1 Fe1 C4 121.59(16) . . y
N1 Fe1 C5 158.21(16) . . y
N1 Fe1 C6 132.27(18) . . y
N1 Fe1 C7 97.05(16) . . y
N1 Fe1 P1 89.20(10) . . y
N1 Fe1 P2 93.40(10) . . y
C3 Fe1 P1 122.40(14) . . y
C3 Fe1 P2 152.52(14) . . y
C4 Fe1 C3 39.01(17) . . y
C4 Fe1 C6 66.4(2) . . y
C4 Fe1 C7 65.92(19) . . y
C4 Fe1 P1 94.92(13) . . y
C4 Fe1 P2 145.01(14) . . y
C5 Fe1 C3 66.09(17) . . y
C5 Fe1 C4 39.79(19) . . y
C5 Fe1 C6 39.9(2) . . y
C5 Fe1 C7 66.42(18) . . y
C5 Fe1 P1 102.17(14) . . y
C5 Fe1 P2 106.01(14) . . y
C6 Fe1 C3 65.74(19) . . y
C6 Fe1 C7 39.26(19) . . y
C6 Fe1 P1 138.52(15) . . y
C6 Fe1 P2 91.06(14) . . y
C7 Fe1 C3 39.06(19) . . y
C7 Fe1 P1 160.33(15) . . y
C7 Fe1 P2 113.47(15) . . y
P1 Fe1 P2 84.60(5) . . y
N2 Fe2 C70 97.50(17) . . y
N2 Fe2 C71 130.10(17) . . y
N2 Fe2 C72 161.12(17) . . y
N2 Fe2 C73 126.25(19) . . y
N2 Fe2 C74 95.57(16) . . y
N2 Fe2 P3 96.81(11) . . y
N2 Fe2 P4 86.73(11) . . y
C70 Fe2 C74 38.4(2) . . y
C70 Fe2 P3 116.12(15) . . y
C70 Fe2 P4 159.34(15) . . y
C71 Fe2 C70 38.80(19) . . y
C71 Fe2 C73 66.5(2) . . y
C71 Fe2 C74 65.3(2) . . y
C71 Fe2 P3 88.68(16) . . y
C71 Fe2 P4 143.05(14) . . y
C72 Fe2 C70 65.89(19) . . y
C72 Fe2 C71 40.0(2) . . y
C72 Fe2 C73 40.0(2) . . y
C72 Fe2 C74 65.94(19) . . y
C72 Fe2 P3 98.66(15) . . y
C72 Fe2 P4 105.77(15) . . y
C73 Fe2 C70 65.3(2) . . y
C73 Fe2 C74 38.96(18) . . y
C73 Fe2 P3 136.88(16) . . y
C73 Fe2 P4 95.85(15) . . y
C74 Fe2 P3 153.21(16) . . y
C74 Fe2 P4 121.21(16) . . y
P3 Fe2 P4 83.20(4) . . y
C1 N1 Fe1 174.9(3) . . ?
C2 N2 Fe2 176.0(3) . . ?
C61 N3 Ru1 123.7(3) . . ?
C61 N3 C65 115.9(3) . . ?
C65 N3 Ru1 120.3(3) . . ?
C52 N4 Ru1 120.9(3) . . ?
C56 N4 Ru1 122.9(3) . . ?
C56 N4 C52 116.2(4) . . ?
C43 N5 Ru1 122.8(3) . . ?
C43 N5 C47 116.5(4) . . ?
C47 N5 Ru1 120.8(3) . . ?
C34 N6 Ru1 119.0(3) . . ?
C38 N6 Ru1 124.8(3) . . ?
C38 N6 C34 116.0(4) . . ?
N1 C1 Ru1 178.8(4) . . ?
N2 C2 Ru1 174.7(4) . . ?
Fe1 C3 H3 125.7 . . ?
C4 C3 Fe1 69.8(2) . . ?
C4 C3 H3 125.7 . . ?
C4 C3 C7 108.6(4) . . ?
C7 C3 Fe1 70.3(2) . . ?
C7 C3 H3 125.7 . . ?
Fe1 C4 H4 126.1 . . ?
C3 C4 Fe1 71.2(3) . . ?
C3 C4 H4 126.1 . . ?
C3 C4 C5 107.9(4) . . ?
C5 C4 Fe1 69.2(3) . . ?
C5 C4 H4 126.1 . . ?
Fe1 C5 H5 126.0 . . ?
C4 C5 Fe1 71.0(2) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 Fe1 71.1(3) . . ?
C6 C5 C4 107.9(4) . . ?
C6 C5 H5 126.0 . . ?
Fe1 C6 H6 126.2 . . ?
C5 C6 Fe1 69.0(3) . . ?
C5 C6 H6 126.2 . . ?
C7 C6 Fe1 70.8(3) . . ?
C7 C6 C5 107.7(5) . . ?
C7 C6 H6 126.2 . . ?
Fe1 C7 H7 126.0 . . ?
C3 C7 Fe1 70.6(2) . . ?
C3 C7 H7 126.0 . . ?
C6 C7 Fe1 70.0(2) . . ?
C6 C7 C3 108.0(4) . . ?
C6 C7 H7 126.0 . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C9 C8 P1 108.9(3) . . ?
P1 C8 H8A 109.9 . . ?
P1 C8 H8B 109.9 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C8 C9 P2 109.9(3) . . ?
H9A C9 H9B 108.2 . . ?
P2 C9 H9A 109.7 . . ?
P2 C9 H9B 109.7 . . ?
C11 C10 C15 119.3(5) . . ?
C11 C10 P2 120.6(4) . . ?
C15 C10 P2 120.1(4) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(7) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.8(6) . . ?
C14 C15 H15 120.1 . . ?
C17 C16 P2 120.3(4) . . ?
C21 C16 C17 118.3(4) . . ?
C21 C16 P2 120.8(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(6) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.0(5) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C27 118.7(5) . . ?
C23 C22 P1 119.0(4) . . ?
C27 C22 P1 122.3(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(6) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(7) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.1(6) . . ?
C27 C26 H26 120.4 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.3(6) . . ?
C26 C27 H27 119.8 . . ?
C29 C28 P1 120.5(4) . . ?
C33 C28 C29 118.4(5) . . ?
C33 C28 P1 121.0(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(6) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(7) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(7) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.3(6) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 119.1(6) . . ?
C28 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
N6 C34 H34 118.3 . . ?
N6 C34 C35 123.4(4) . . ?
C35 C34 H34 118.3 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.1(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C37 115.4(4) . . ?
C35 C36 C39 121.9(5) . . ?
C37 C36 C39 122.6(5) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.8(4) . . ?
C38 C37 H37 119.6 . . ?
N6 C38 C37 123.2(4) . . ?
N6 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C36 C39 C40 107.1(6) . . ?
C36 C39 C40A 112.9(10) . . ?
C41 C39 C36 112.5(6) . . ?
C41 C39 C40 107.6(10) . . ?
C42 C39 C36 109.2(6) . . ?
C42 C39 C40 111.1(8) . . ?
C42 C39 C41 109.4(9) . . ?
C41A C39 C36 108.5(9) . . ?
C41A C39 C40A 104.0(16) . . ?
C41A C39 C42A 105.4(14) . . ?
C42A C39 C36 109.2(8) . . ?
C42A C39 C40A 116.2(16) . . ?
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 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 . . ?
N5 C43 H43 118.6 . . ?
N5 C43 C44 122.8(4) . . ?
C44 C43 H43 118.6 . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.7(5) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C46 115.4(4) . . ?
C44 C45 C48 124.1(5) . . ?
C46 C45 C48 120.5(5) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(5) . . ?
C47 C46 H46 119.7 . . ?
N5 C47 C46 123.0(5) . . ?
N5 C47 H47 118.5 . . ?
C46 C47 H47 118.5 . . ?
C45 C48 C50 110.4(6) . . ?
C49 C48 C45 108.1(5) . . ?
C49 C48 C50 105.9(6) . . ?
C51 C48 C45 111.0(5) . . ?
C51 C48 C49 113.6(7) . . ?
C51 C48 C50 107.8(6) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 H52 118.3 . . ?
N4 C52 C53 123.5(4) . . ?
C53 C52 H52 118.3 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.5(4) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C57 120.2(5) . . ?
C55 C54 C53 115.7(4) . . ?
C55 C54 C57 124.1(5) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 120.9(4) . . ?
C56 C55 H55 119.5 . . ?
N4 C56 C55 123.2(4) . . ?
N4 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
C54 C57 C59 110.9(5) . . ?
C54 C57 C60 108.5(4) . . ?
C58 C57 C54 108.1(4) . . ?
C58 C57 C59 108.7(5) . . ?
C58 C57 C60 109.8(6) . . ?
C59 C57 C60 110.8(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N3 C61 H61 118.2 . . ?
N3 C61 C62 123.6(4) . . ?
C62 C61 H61 118.2 . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C63 120.9(4) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 C66 123.6(4) . . ?
C64 C63 C62 115.0(4) . . ?
C64 C63 C66 121.3(4) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 C63 121.4(4) . . ?
C65 C64 H64 119.3 . . ?
N3 C65 C64 123.0(4) . . ?
N3 C65 H65 118.5 . . ?
C64 C65 H65 118.5 . . ?
C63 C66 C67 109.9(4) . . ?
C68 C66 C63 111.2(4) . . ?
C68 C66 C67 108.5(4) . . ?
C68 C66 C69 109.8(5) . . ?
C69 C66 C63 108.1(4) . . ?
C69 C66 C67 109.4(5) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Fe2 C70 H70 125.5 . . ?
C71 C70 Fe2 69.6(3) . . ?
C71 C70 H70 125.5 . . ?
C74 C70 Fe2 70.9(3) . . ?
C74 C70 H70 125.5 . . ?
C74 C70 C71 108.9(5) . . ?
Fe2 C71 H71 126.4 . . ?
C70 C71 Fe2 71.6(3) . . ?
C70 C71 H71 126.4 . . ?
C70 C71 C72 107.2(5) . . ?
C72 C71 Fe2 68.3(3) . . ?
C72 C71 H71 126.4 . . ?
Fe2 C72 H72 125.8 . . ?
C71 C72 Fe2 71.6(3) . . ?
C71 C72 H72 125.8 . . ?
C71 C72 C73 108.2(4) . . ?
C73 C72 Fe2 71.7(3) . . ?
C73 C72 H72 125.8 . . ?
Fe2 C73 H73 126.4 . . ?
C72 C73 Fe2 68.3(3) . . ?
C72 C73 H73 126.4 . . ?
C74 C73 Fe2 71.6(3) . . ?
C74 C73 C72 107.2(5) . . ?
C74 C73 H73 126.4 . . ?
Fe2 C74 H74 125.7 . . ?
C70 C74 Fe2 70.7(3) . . ?
C70 C74 C73 108.5(5) . . ?
C70 C74 H74 125.7 . . ?
C73 C74 Fe2 69.4(3) . . ?
C73 C74 H74 125.7 . . ?
H75A C75 H75B 108.1 . . ?
C76 C75 H75A 109.6 . . ?
C76 C75 H75B 109.6 . . ?
C76 C75 P3 110.4(3) . . ?
P3 C75 H75A 109.6 . . ?
P3 C75 H75B 109.6 . . ?
C75 C76 H76A 110.3 . . ?
C75 C76 H76B 110.3 . . ?
C75 C76 P4 107.2(3) . . ?
H76A C76 H76B 108.5 . . ?
P4 C76 H76A 110.3 . . ?
P4 C76 H76B 110.3 . . ?
C78 C77 C82 118.7(4) . . ?
C78 C77 P3 120.3(3) . . ?
C82 C77 P3 120.6(3) . . ?
C77 C78 H78 119.6 . . ?
C77 C78 C79 120.9(5) . . ?
C79 C78 H78 119.6 . . ?
C78 C79 H79 120.2 . . ?
C80 C79 C78 119.7(5) . . ?
C80 C79 H79 120.2 . . ?
C79 C80 H80 120.1 . . ?
C79 C80 C81 119.9(5) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 119.6 . . ?
C80 C81 C82 120.8(5) . . ?
C82 C81 H81 119.6 . . ?
C77 C82 H82 120.0 . . ?
C81 C82 C77 120.0(5) . . ?
C81 C82 H82 120.0 . . ?
C84 C83 P3 119.8(3) . . ?
C88 C83 C84 119.2(4) . . ?
C88 C83 P3 121.0(4) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 C83 120.2(5) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 119.9 . . ?
C86 C85 C84 120.2(5) . . ?
C86 C85 H85 119.9 . . ?
C85 C86 H86 119.8 . . ?
C85 C86 C87 120.3(5) . . ?
C87 C86 H86 119.8 . . ?
C86 C87 H87 120.1 . . ?
C86 C87 C88 119.7(5) . . ?
C88 C87 H87 120.1 . . ?
C83 C88 H88 119.9 . . ?
C87 C88 C83 120.2(5) . . ?
C87 C88 H88 119.9 . . ?
C90 C89 P4 121.6(3) . . ?
C94 C89 C90 118.7(4) . . ?
C94 C89 P4 119.7(3) . . ?
C89 C90 H90 119.8 . . ?
C89 C90 C91 120.4(4) . . ?
C91 C90 H90 119.8 . . ?
C90 C91 H91 119.7 . . ?
C92 C91 C90 120.5(5) . . ?
C92 C91 H91 119.7 . . ?
C91 C92 H92 120.2 . . ?
C93 C92 C91 119.6(5) . . ?
C93 C92 H92 120.2 . . ?
C92 C93 H93 119.9 . . ?
C92 C93 C94 120.2(5) . . ?
C94 C93 H93 119.9 . . ?
C89 C94 C93 120.6(5) . . ?
C89 C94 H94 119.7 . . ?
C93 C94 H94 119.7 . . ?
C96 C95 P4 121.5(4) . . ?
C100 C95 C96 119.1(5) . . ?
C100 C95 P4 119.3(4) . . ?
C95 C96 H96 120.2 . . ?
C95 C96 C97 119.6(5) . . ?
C97 C96 H96 120.2 . . ?
C96 C97 H97 119.5 . . ?
C98 C97 C96 121.0(6) . . ?
C98 C97 H97 119.5 . . ?
C97 C98 H98 120.2 . . ?
C97 C98 C99 119.6(6) . . ?
C99 C98 H98 120.2 . . ?
C98 C99 H99 119.7 . . ?
C98 C99 C100 120.7(6) . . ?
C100 C99 H99 119.7 . . ?
C95 C100 C99 120.0(5) . . ?
C95 C100 H100 120.0 . . ?
C99 C100 H100 120.0 . . ?
C8 P1 Fe1 105.18(15) . . ?
C22 P1 Fe1 119.80(15) . . ?
C22 P1 C8 104.9(2) . . ?
C28 P1 Fe1 117.69(16) . . ?
C28 P1 C8 106.8(2) . . ?
C28 P1 C22 101.3(2) . . ?
C9 P2 Fe1 110.35(16) . . ?
C10 P2 Fe1 119.39(16) . . ?
C10 P2 C9 104.4(2) . . ?
C10 P2 C16 102.3(2) . . ?
C16 P2 Fe1 113.55(16) . . ?
C16 P2 C9 105.6(2) . . ?
C75 P3 Fe2 109.35(14) . . ?
C77 P3 Fe2 114.71(15) . . ?
C77 P3 C75 106.2(2) . . ?
C83 P3 Fe2 116.46(15) . . ?
C83 P3 C75 105.19(19) . . ?
C83 P3 C77 104.0(2) . . ?
C76 P4 Fe2 103.51(14) . . ?
C89 P4 Fe2 121.07(15) . . ?
C89 P4 C76 103.7(2) . . ?
C95 P4 Fe2 116.29(15) . . ?
C95 P4 C76 107.9(2) . . ?
C95 P4 C89 103.2(2) . . ?
F2 P5 F1 88.7(8) . . ?
F2 P5 F4 94.3(10) . . ?
F3 P5 F1 89.3(7) . . ?
F3 P5 F2 176.0(10) . . ?
F3 P5 F4 87.9(9) . . ?
F3 P5 F6 87.1(6) . . ?
F4 P5 F1 176.6(8) . . ?
F5 P5 F1 92.1(6) . . ?
F5 P5 F2 87.9(9) . . ?
F5 P5 F3 88.8(8) . . ?
F5 P5 F4 89.7(6) . . ?
F5 P5 F6 175.8(8) . . ?
F6 P5 F1 88.4(5) . . ?
F6 P5 F2 96.3(8) . . ?
F6 P5 F4 89.5(5) . . ?
F1A P5A F2A 82.0(9) . . ?
F1A P5A F3A 92.2(10) . . ?
F1A P5A F4A 87.3(10) . . ?
F1A P5A F5A 172.1(12) . . ?
F1A P5A F6A 105.6(11) . . ?
F2A P5A F4A 95.9(11) . . ?
F2A P5A F5A 96.2(10) . . ?
F3A P5A F2A 172.4(12) . . ?
F3A P5A F4A 88.7(9) . . ?
F3A P5A F5A 90.2(10) . . ?
F5A P5A F4A 85.3(8) . . ?
F6A P5A F2A 83.5(11) . . ?
F6A P5A F3A 93.5(12) . . ?
F6A P5A F4A 166.8(10) . . ?
F6A P5A F5A 81.7(9) . . ?
F7 P6 F8 176.2(7) . . ?
F7 P6 F12 88.8(5) . . ?
F8 P6 F12 87.4(6) . . ?
F9 P6 F7 91.3(7) . . ?
F9 P6 F8 89.2(7) . . ?
F9 P6 F10 176.3(7) . . ?
F9 P6 F11 89.3(6) . . ?
F9 P6 F12 89.6(6) . . ?
F10 P6 F7 92.4(6) . . ?
F10 P6 F8 87.1(6) . . ?
F10 P6 F12 90.9(7) . . ?
F11 P6 F7 94.0(6) . . ?
F11 P6 F8 89.7(7) . . ?
F11 P6 F10 90.0(8) . . ?
F11 P6 F12 176.9(7) . . ?
F7A P6A F11A 83.0(7) . . ?
F8A P6A F7A 173.5(9) . . ?
F8A P6A F9A 90.7(6) . . ?
F8A P6A F11A 90.8(6) . . ?
F9A P6A F7A 87.6(6) . . ?
F9A P6A F11A 89.7(6) . . ?
F10A P6A F7A 91.0(7) . . ?
F10A P6A F8A 90.2(7) . . ?
F10A P6A F9A 175.4(8) . . ?
F10A P6A F11A 85.8(7) . . ?
F10A P6A F12A 94.3(8) . . ?
F12A P6A F7A 94.6(7) . . ?
F12A P6A F8A 91.6(7) . . ?
F12A P6A F9A 90.2(7) . . ?
F12A P6A F11A 177.6(7) . . ?
F14A P7A F13A 91.4(7) . . ?
F14A P7A F15A 177.1(10) . . ?
F15A P7A F13A 85.8(7) . . ?
F16A P7A F13A 88.5(7) . . ?
F16A P7A F14A 91.9(9) . . ?
F16A P7A F15A 88.9(8) . . ?
F16A P7A F17A 177.4(9) . . ?
F16A P7A F18A 92.3(8) . . ?
F17A P7A F13A 89.1(8) . . ?
F17A P7A F14A 87.3(9) . . ?
F17A P7A F15A 91.9(8) . . ?
F17A P7A F18A 90.3(7) . . ?
F18A P7A F13A 172.6(9) . . ?
F18A P7A F14A 96.0(8) . . ?
F18A P7A F15A 86.8(7) . . ?
C39 C41A H41D 109.5 . . ?
C39 C41A H41E 109.5 . . ?
C39 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39 C42A H42D 109.5 . . ?
C39 C42A H42E 109.5 . . ?
C39 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
F14 P7 F13 82.0(11) . . ?
F14 P7 F15 169.7(13) . . ?
F14 P7 F18 105.4(13) . . ?
F15 P7 F13 87.7(8) . . ?
F16 P7 F13 86.5(11) . . ?
F16 P7 F14 88.9(12) . . ?
F16 P7 F15 89.7(8) . . ?
F16 P7 F17 177.5(12) . . ?
F16 P7 F18 92.6(12) . . ?
F17 P7 F13 93.6(9) . . ?
F17 P7 F14 88.7(9) . . ?
F17 P7 F15 92.7(9) . . ?
F17 P7 F18 87.6(8) . . ?
F18 P7 F13 172.5(11) . . ?
F18 P7 F15 84.8(8) . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 C101 H10A 110.2 . . ?
C102 C101 H10B 108.4 . . ?
C102 C101 H10C 109.9 . . ?
O104 C102 C101 132(2) . . ?
O104 C102 C103 117.7(19) . . ?
C101 C102 C103 110.1(16) . . ?
C102 C103 H10D 108.4 . . ?
C102 C103 H10E 110.7 . . ?
C102 C103 H10F 109.2 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
O3 C106 C105 125(3) . . ?
O3 C106 C104 120(3) . . ?
C104 C106 C105 115(2) . . ?
C106 C105 H10G 109.5 . . ?
C106 C105 H10H 109.5 . . ?
C106 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C106 C104 H10J 109.5 . . ?
C106 C104 H10K 109.5 . . ?
C106 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N3 C61 C62 171.9(3) . . . . ?
Ru1 N3 C65 C64 -173.7(3) . . . . ?
Ru1 N4 C52 C53 -175.6(3) . . . . ?
Ru1 N4 C56 C55 175.0(3) . . . . ?
Ru1 N5 C43 C44 179.4(3) . . . . ?
Ru1 N5 C47 C46 179.4(4) . . . . ?
Ru1 N6 C34 C35 -173.7(4) . . . . ?
Ru1 N6 C38 C37 172.7(4) . . . . ?
Fe1 C3 C4 C5 -59.8(3) . . . . ?
Fe1 C3 C7 C6 60.3(3) . . . . ?
Fe1 C4 C5 C6 -61.9(3) . . . . ?
Fe1 C5 C6 C7 -60.5(3) . . . . ?
Fe1 C6 C7 C3 -60.7(3) . . . . ?
Fe2 C70 C71 C72 59.3(3) . . . . ?
Fe2 C70 C74 C73 -59.3(3) . . . . ?
Fe2 C71 C72 C73 62.8(3) . . . . ?
Fe2 C72 C73 C74 61.5(3) . . . . ?
Fe2 C73 C74 C70 60.1(3) . . . . ?
N3 C61 C62 C63 2.7(7) . . . . ?
N4 C52 C53 C54 0.7(7) . . . . ?
N5 C43 C44 C45 0.7(7) . . . . ?
N6 C34 C35 C36 0.4(8) . . . . ?
C3 C4 C5 Fe1 61.0(3) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C3 C7 Fe1 -59.5(3) . . . . ?
C4 C3 C7 C6 0.8(5) . . . . ?
C4 C5 C6 Fe1 61.8(3) . . . . ?
C4 C5 C6 C7 1.3(5) . . . . ?
C5 C6 C7 Fe1 59.4(3) . . . . ?
C5 C6 C7 C3 -1.3(5) . . . . ?
C7 C3 C4 Fe1 59.8(3) . . . . ?
C7 C3 C4 C5 0.1(5) . . . . ?
C8 C9 P2 Fe1 -9.2(4) . . . . ?
C8 C9 P2 C10 120.3(3) . . . . ?
C8 C9 P2 C16 -132.3(3) . . . . ?
C9 C8 P1 Fe1 -50.4(3) . . . . ?
C9 C8 P1 C22 76.9(4) . . . . ?
C9 C8 P1 C28 -176.2(3) . . . . ?
C10 C11 C12 C13 1.2(8) . . . . ?
C11 C10 C15 C14 0.0(8) . . . . ?
C11 C10 P2 Fe1 -8.1(4) . . . . ?
C11 C10 P2 C9 -131.9(4) . . . . ?
C11 C10 P2 C16 118.2(4) . . . . ?
C11 C12 C13 C14 -1.5(9) . . . . ?
C12 C13 C14 C15 1.0(10) . . . . ?
C13 C14 C15 C10 -0.3(9) . . . . ?
C15 C10 C11 C12 -0.5(7) . . . . ?
C15 C10 P2 Fe1 173.9(3) . . . . ?
C15 C10 P2 C9 50.1(4) . . . . ?
C15 C10 P2 C16 -59.8(4) . . . . ?
C16 C17 C18 C19 0.7(8) . . . . ?
C17 C16 C21 C20 -1.6(8) . . . . ?
C17 C16 P2 Fe1 103.2(4) . . . . ?
C17 C16 P2 C9 -135.7(4) . . . . ?
C17 C16 P2 C10 -26.7(5) . . . . ?
C17 C18 C19 C20 -1.8(9) . . . . ?
C18 C19 C20 C21 1.1(9) . . . . ?
C19 C20 C21 C16 0.6(9) . . . . ?
C21 C16 C17 C18 1.0(8) . . . . ?
C21 C16 P2 Fe1 -68.2(4) . . . . ?
C21 C16 P2 C9 52.8(5) . . . . ?
C21 C16 P2 C10 161.8(4) . . . . ?
C22 C23 C24 C25 -0.1(12) . . . . ?
C23 C22 C27 C26 3.9(9) . . . . ?
C23 C22 P1 Fe1 -59.4(6) . . . . ?
C23 C22 P1 C8 -177.1(5) . . . . ?
C23 C22 P1 C28 71.9(5) . . . . ?
C23 C24 C25 C26 2.5(12) . . . . ?
C24 C25 C26 C27 -1.7(11) . . . . ?
C25 C26 C27 C22 -1.6(10) . . . . ?
C27 C22 C23 C24 -3.0(10) . . . . ?
C27 C22 P1 Fe1 119.9(4) . . . . ?
C27 C22 P1 C8 2.2(5) . . . . ?
C27 C22 P1 C28 -108.8(5) . . . . ?
C28 C29 C30 C31 -0.7(9) . . . . ?
C29 C28 C33 C32 1.4(7) . . . . ?
C29 C28 P1 Fe1 1.4(4) . . . . ?
C29 C28 P1 C8 119.3(4) . . . . ?
C29 C28 P1 C22 -131.2(4) . . . . ?
C29 C30 C31 C32 1.0(10) . . . . ?
C30 C31 C32 C33 -0.1(10) . . . . ?
C31 C32 C33 C28 -1.1(9) . . . . ?
C33 C28 C29 C30 -0.6(7) . . . . ?
C33 C28 P1 Fe1 177.5(3) . . . . ?
C33 C28 P1 C8 -64.6(4) . . . . ?
C33 C28 P1 C22 44.9(4) . . . . ?
C34 N6 C38 C37 -2.2(7) . . . . ?
C34 C35 C36 C37 -1.6(8) . . . . ?
C34 C35 C36 C39 177.4(5) . . . . ?
C35 C36 C37 C38 0.9(7) . . . . ?
C35 C36 C39 C40 -63.4(10) . . . . ?
C35 C36 C39 C41 178.6(9) . . . . ?
C35 C36 C39 C42 57.0(9) . . . . ?
C35 C36 C39 C41A -121.9(11) . . . . ?
C35 C36 C39 C40A -7.2(18) . . . . ?
C35 C36 C39 C42A 123.7(13) . . . . ?
C36 C37 C38 N6 1.1(8) . . . . ?
C37 C36 C39 C40 115.5(9) . . . . ?
C37 C36 C39 C41 -2.5(11) . . . . ?
C37 C36 C39 C42 -124.1(8) . . . . ?
C37 C36 C39 C41A 57.0(11) . . . . ?
C37 C36 C39 C40A 171.7(17) . . . . ?
C37 C36 C39 C42A -57.4(14) . . . . ?
C38 N6 C34 C35 1.5(7) . . . . ?
C39 C36 C37 C38 -178.1(5) . . . . ?
C43 N5 C47 C46 -1.4(7) . . . . ?
C43 C44 C45 C46 -0.5(7) . . . . ?
C43 C44 C45 C48 177.5(5) . . . . ?
C44 C45 C46 C47 -0.6(8) . . . . ?
C44 C45 C48 C49 -108.5(7) . . . . ?
C44 C45 C48 C50 6.9(8) . . . . ?
C44 C45 C48 C51 126.4(7) . . . . ?
C45 C46 C47 N5 1.6(8) . . . . ?
C46 C45 C48 C49 69.4(8) . . . . ?
C46 C45 C48 C50 -175.3(5) . . . . ?
C46 C45 C48 C51 -55.7(8) . . . . ?
C47 N5 C43 C44 0.2(6) . . . . ?
C48 C45 C46 C47 -178.7(5) . . . . ?
C52 N4 C56 C55 -2.6(6) . . . . ?
C52 C53 C54 C55 -3.0(6) . . . . ?
C52 C53 C54 C57 178.2(4) . . . . ?
C53 C54 C55 C56 2.5(6) . . . . ?
C53 C54 C57 C58 -52.3(6) . . . . ?
C53 C54 C57 C59 -171.4(4) . . . . ?
C53 C54 C57 C60 66.7(6) . . . . ?
C54 C55 C56 N4 0.3(7) . . . . ?
C55 C54 C57 C58 129.0(5) . . . . ?
C55 C54 C57 C59 9.9(7) . . . . ?
C55 C54 C57 C60 -112.0(6) . . . . ?
C56 N4 C52 C53 2.1(6) . . . . ?
C57 C54 C55 C56 -178.7(4) . . . . ?
C61 N3 C65 C64 2.3(6) . . . . ?
C61 C62 C63 C64 0.4(6) . . . . ?
C61 C62 C63 C66 -176.1(4) . . . . ?
C62 C63 C64 C65 -1.9(6) . . . . ?
C62 C63 C66 C67 -127.2(5) . . . . ?
C62 C63 C66 C68 -7.0(7) . . . . ?
C62 C63 C66 C69 113.5(6) . . . . ?
C63 C64 C65 N3 0.5(7) . . . . ?
C64 C63 C66 C67 56.5(6) . . . . ?
C64 C63 C66 C68 176.7(4) . . . . ?
C64 C63 C66 C69 -62.8(6) . . . . ?
C65 N3 C61 C62 -3.9(6) . . . . ?
C66 C63 C64 C65 174.7(4) . . . . ?
C70 C71 C72 Fe2 -61.4(3) . . . . ?
C70 C71 C72 C73 1.4(5) . . . . ?
C71 C70 C74 Fe2 59.4(3) . . . . ?
C71 C70 C74 C73 0.2(5) . . . . ?
C71 C72 C73 Fe2 -62.7(3) . . . . ?
C71 C72 C73 C74 -1.3(5) . . . . ?
C72 C73 C74 Fe2 -59.4(3) . . . . ?
C72 C73 C74 C70 0.7(5) . . . . ?
C74 C70 C71 Fe2 -60.3(3) . . . . ?
C74 C70 C71 C72 -0.9(5) . . . . ?
C75 C76 P4 Fe2 -55.6(3) . . . . ?
C75 C76 P4 C89 71.7(3) . . . . ?
C75 C76 P4 C95 -179.4(3) . . . . ?
C76 C75 P3 Fe2 -9.3(3) . . . . ?
C76 C75 P3 C77 -133.6(3) . . . . ?
C76 C75 P3 C83 116.5(3) . . . . ?
C77 C78 C79 C80 0.7(8) . . . . ?
C78 C77 C82 C81 -1.0(7) . . . . ?
C78 C77 P3 Fe2 99.0(4) . . . . ?
C78 C77 P3 C75 -140.1(4) . . . . ?
C78 C77 P3 C83 -29.4(4) . . . . ?
C78 C79 C80 C81 -1.0(9) . . . . ?
C79 C80 C81 C82 0.2(9) . . . . ?
C80 C81 C82 C77 0.8(8) . . . . ?
C82 C77 C78 C79 0.3(8) . . . . ?
C82 C77 P3 Fe2 -74.5(4) . . . . ?
C82 C77 P3 C75 46.4(4) . . . . ?
C82 C77 P3 C83 157.1(4) . . . . ?
C83 C84 C85 C86 -0.2(7) . . . . ?
C84 C83 C88 C87 -2.0(6) . . . . ?
C84 C83 P3 Fe2 173.3(3) . . . . ?
C84 C83 P3 C75 52.1(4) . . . . ?
C84 C83 P3 C77 -59.4(4) . . . . ?
C84 C85 C86 C87 -1.5(7) . . . . ?
C85 C86 C87 C88 1.5(7) . . . . ?
C86 C87 C88 C83 0.3(7) . . . . ?
C88 C83 C84 C85 2.0(6) . . . . ?
C88 C83 P3 Fe2 -6.5(4) . . . . ?
C88 C83 P3 C75 -127.7(3) . . . . ?
C88 C83 P3 C77 120.8(3) . . . . ?
C89 C90 C91 C92 -0.1(8) . . . . ?
C90 C89 C94 C93 -1.2(9) . . . . ?
C90 C89 P4 Fe2 130.2(4) . . . . ?
C90 C89 P4 C76 14.9(4) . . . . ?
C90 C89 P4 C95 -97.6(4) . . . . ?
C90 C91 C92 C93 -0.9(9) . . . . ?
C91 C92 C93 C94 0.8(10) . . . . ?
C92 C93 C94 C89 0.3(10) . . . . ?
C94 C89 C90 C91 1.1(7) . . . . ?
C94 C89 P4 Fe2 -49.2(5) . . . . ?
C94 C89 P4 C76 -164.6(4) . . . . ?
C94 C89 P4 C95 83.0(5) . . . . ?
C95 C96 C97 C98 -0.5(8) . . . . ?
C96 C95 C100 C99 0.4(7) . . . . ?
C96 C95 P4 Fe2 7.3(4) . . . . ?
C96 C95 P4 C76 122.9(4) . . . . ?
C96 C95 P4 C89 -127.7(4) . . . . ?
C96 C97 C98 C99 0.4(10) . . . . ?
C97 C98 C99 C100 0.1(10) . . . . ?
C98 C99 C100 C95 -0.5(9) . . . . ?
C100 C95 C96 C97 0.1(7) . . . . ?
C100 C95 P4 Fe2 -176.3(3) . . . . ?
C100 C95 P4 C76 -60.7(4) . . . . ?
C100 C95 P4 C89 48.7(4) . . . . ?
P1 C8 C9 P2 37.0(4) . . . . ?
P1 C22 C23 C24 176.3(6) . . . . ?
P1 C22 C27 C26 -175.4(5) . . . . ?
P1 C28 C29 C30 175.6(4) . . . . ?
P1 C28 C33 C32 -174.7(4) . . . . ?
P2 C10 C11 C12 -178.5(4) . . . . ?
P2 C10 C15 C14 178.0(4) . . . . ?
P2 C16 C17 C18 -170.7(4) . . . . ?
P2 C16 C21 C20 170.0(4) . . . . ?
P3 C75 C76 P4 40.8(3) . . . . ?
P3 C77 C78 C79 -173.4(4) . . . . ?
P3 C77 C82 C81 172.6(4) . . . . ?
P3 C83 C84 C85 -177.8(3) . . . . ?
P3 C83 C88 C87 177.7(3) . . . . ?
P4 C89 C90 C91 -178.3(4) . . . . ?
P4 C89 C94 C93 178.2(5) . . . . ?
P4 C95 C96 C97 176.5(4) . . . . ?
P4 C95 C100 C99 -176.1(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.146 0.147 0.385 218.6 48.2 ?
2 0.042 0.418 0.197 11.8 0.0 ?
3 0.056 0.478 0.611 7.2 0.8 ?
4 -0.056 0.522 0.389 7.2 0.8 ?
5 -0.042 0.582 0.803 11.8 0.0 ?
6 -0.146 0.853 0.615 218.6 49.2 ?
7 0.125 0.511 0.792 7.2 0.2 ?
8 0.354 0.647 0.115 218.6 49.1 ?
9 0.375 0.011 0.708 7.2 0.2 ?
10 0.458 0.918 0.303 11.8 0.0 ?
11 0.444 0.978 0.889 7.2 0.8 ?
12 0.646 0.353 0.885 218.6 48.4 ?
13 0.542 0.082 0.697 11.8 0.0 ?
14 0.556 0.022 0.111 7.2 0.8 ?
15 0.625 -0.011 0.292 7.2 0.2 ?
16 0.875 0.489 0.208 7.2 0.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_audit_block_doi                 10.5517/ccdc.csd.cc24rr0p
_database_code_depnum_ccdc_archive 'CCDC 1989022'
loop_
_audit_author_name
_audit_author_address
'Yong Wang'
;Key Laboratory of Drug Synthesis and Optimization, Jingchu University of Technology
China
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H110 Fe2 N6 P4 Ru, 2(F6 P)'
_chemical_formula_sum            'C104 H118 Cl8 F12 Fe2 N6 P6 Ru'
_chemical_formula_weight         2362.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.838(3)
_cell_length_b                   30.951(8)
_cell_length_c                   25.870(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.100(6)
_cell_angle_gamma                90
_cell_volume                     11017(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34554
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1905
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4823
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'RIGAKU/MSC(2004),CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4856
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77510
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.152
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15351
_reflns_number_total             19340
_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       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         19340
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.098
_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)+(0.0596P)²+9.5081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1598
_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
 C54-C57 \\sim C54-C57A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C63-C67 \\sim C63-C67A
 with sigma of 0.04
 C57-C59 \\sim C57A-C59A
 with sigma of 0.02
 C57-C60 \\sim C57A-C60A
 with sigma of 0.02
 C67-C69 \\sim C67A-C69A
 with sigma of 0.04
 C66-C69 \\sim C66A-C69A
 with sigma of 0.02
 C66-C67 \\sim C66A-C67A
 with sigma of 0.02
 C63-C69 \\sim C63-C69A
 with sigma of 0.04
 C54-C58 \\sim C54-C58A
 with sigma of 0.04
 C54-C59 \\sim C54-C59A
 with sigma of 0.04
 C54-C60 \\sim C54-C60A
 with sigma of 0.04
 C63-C66 \\sim C63-C66A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.04
 C66-C68 \\sim C66A-C68A
 with sigma of 0.02
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C63-C68 \\sim C63-C68A
 with sigma of 0.04
 C67-C68 \\sim C67A-C68A
 with sigma of 0.04
 C59-C60 \\sim C59A-C60A
 with sigma of 0.04
 C68-C69 \\sim C68A-C69A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C57A, C59A, C58A, C60A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C66, C67, C68, C69
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C57A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=
 Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(1)
 Sof(C57)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
 Sof(C66A)=Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C68A)=Sof(H68D)=
 Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(2)
 Sof(C66)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=
 Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(2)
 Fixed Uiso: C57A(0.06) C58A(0.06) C59A(0.06) C60A(0.06) C66A(0.06) C67A(0.06)
 C68A(0.06) C69A(0.06)
5.a Riding coordinates:
 C58A(H58D,H58E,H58F), C69A(H69D,H69E,H69F)
5.b Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C70(H70), C71(H71), C72(H72),
 C73(H73), C74(H74)
5.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C75(H75A,H75B), C76(H76A,H76B)
5.d Me refined with riding coordinates:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C)
5.e Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C43(H43), C44(H44), C46(H46), C47(H47), C52(H52), C53(H53),
  C55(H55), C56(H56), C61(H61), C62(H62), C64(H64), C65(H65), C78(H78),
 C79(H79), C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86), C87(H87),
  C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C96(H96),
 C97(H97), C98(H98), C99(H99), C100(H100)
5.f Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C59A(H59D,H59E,H59F),
 C60A(H60D,H60E,H60F), C67A(H67D,H67E,H67F), C68A(H68D,H68E,H68F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.13466(2) 0.30836(2) 0.44087(2) 0.02611(10) Uani 1 1 d . . . . .
Fe1 Fe 0.28679(4) 0.30630(2) 0.63010(2) 0.02634(15) Uani 1 1 d . . . . .
Fe2 Fe -0.02227(4) 0.32448(2) 0.25370(2) 0.02545(15) Uani 1 1 d . . . . .
C1 C 0.2050(3) 0.30575(13) 0.51404(16) 0.0258(9) Uani 1 1 d . . . . .
C2 C 0.0630(3) 0.31242(13) 0.36784(17) 0.0270(9) Uani 1 1 d . . . . .
C3 C 0.1656(3) 0.34309(16) 0.64733(19) 0.0388(11) Uani 1 1 d . . . . .
H3 H 0.127279 0.362334 0.623022 0.047 Uiso 1 1 calc R . . . .
C4 C 0.1482(3) 0.29926(16) 0.6536(2) 0.0409(12) Uani 1 1 d . . . . .
H4 H 0.094721 0.282703 0.635297 0.049 Uiso 1 1 calc R . . . .
C5 C 0.2181(4) 0.28321(17) 0.6913(2) 0.0454(13) Uani 1 1 d . . . . .
H5 H 0.221530 0.253536 0.704637 0.054 Uiso 1 1 calc R . . . .
C6 C 0.2819(4) 0.31726(19) 0.70813(19) 0.0485(14) Uani 1 1 d . . . . .
H6 H 0.336654 0.315752 0.735401 0.058 Uiso 1 1 calc R . . . .
C7 C 0.2459(3) 0.35521(16) 0.68080(19) 0.0412(12) Uani 1 1 d . . . . .
H7 H 0.273713 0.384310 0.684633 0.049 Uiso 1 1 calc R . . . .
C8 C 0.4814(3) 0.25453(14) 0.59542(18) 0.0337(10) Uani 1 1 d . . . . .
H8A H 0.537632 0.254430 0.621233 0.040 Uiso 1 1 calc R . . . .
H8B H 0.488881 0.231265 0.571038 0.040 Uiso 1 1 calc R . . . .
C9 C 0.4752(3) 0.29797(14) 0.56650(16) 0.0308(10) Uani 1 1 d . . . . .
H9A H 0.436170 0.294947 0.533264 0.037 Uiso 1 1 calc R . . . .
H9B H 0.539648 0.307559 0.560232 0.037 Uiso 1 1 calc R . . . .
C10 C 0.4128(3) 0.22404(14) 0.69168(17) 0.0316(10) Uani 1 1 d . . . . .
C11 C 0.3631(3) 0.19129(16) 0.71382(18) 0.0378(11) Uani 1 1 d . . . . .
H11 H 0.312034 0.177598 0.694015 0.045 Uiso 1 1 calc R . . . .
C12 C 0.3879(4) 0.17825(17) 0.76535(19) 0.0444(13) Uani 1 1 d . . . . .
H12 H 0.353425 0.156194 0.779503 0.053 Uiso 1 1 calc R . . . .
C13 C 0.4646(3) 0.19853(18) 0.79540(19) 0.0467(13) Uani 1 1 d . . . . .
H13 H 0.482392 0.189832 0.829498 0.056 Uiso 1 1 calc R . . . .
C14 C 0.5140(4) 0.23186(18) 0.77371(19) 0.0450(12) Uani 1 1 d . . . . .
H14 H 0.564799 0.245767 0.793532 0.054 Uiso 1 1 calc R . . . .
C15 C 0.4884(3) 0.24444(16) 0.72309(18) 0.0395(11) Uani 1 1 d . . . . .
H15 H 0.521999 0.267001 0.709339 0.047 Uiso 1 1 calc R . . . .
C16 C 0.3133(3) 0.19755(14) 0.59667(18) 0.0333(10) Uani 1 1 d . . . . .
C17 C 0.2126(4) 0.19548(16) 0.58405(18) 0.0415(12) Uani 1 1 d . . . . .
H17 H 0.174519 0.219662 0.588530 0.050 Uiso 1 1 calc R . . . .
C18 C 0.1692(4) 0.15727(18) 0.5648(2) 0.0571(15) Uani 1 1 d . . . . .
H18 H 0.102144 0.155948 0.556874 0.068 Uiso 1 1 calc R . . . .
C19 C 0.2253(5) 0.12142(19) 0.5574(2) 0.0649(17) Uani 1 1 d . . . . .
H19 H 0.195998 0.096051 0.544416 0.078 Uiso 1 1 calc R . . . .
C20 C 0.3244(5) 0.12309(18) 0.5690(2) 0.0628(16) Uani 1 1 d . . . . .
H20 H 0.361870 0.098854 0.563795 0.075 Uiso 1 1 calc R . . . .
C21 C 0.3690(4) 0.16068(17) 0.5886(2) 0.0490(13) Uani 1 1 d . . . . .
H21 H 0.436137 0.161479 0.596416 0.059 Uiso 1 1 calc R . . . .
C22 C 0.4043(3) 0.38637(14) 0.56752(15) 0.0278(9) Uani 1 1 d . . . . .
C23 C 0.4782(4) 0.40105(16) 0.5388(2) 0.0422(12) Uani 1 1 d . . . . .
H23 H 0.535608 0.385431 0.538918 0.051 Uiso 1 1 calc R . . . .
C24 C 0.4655(4) 0.43866(16) 0.5105(2) 0.0467(13) Uani 1 1 d . . . . .
H24 H 0.514169 0.447945 0.490930 0.056 Uiso 1 1 calc R . . . .
C25 C 0.3818(4) 0.46273(16) 0.5106(2) 0.0469(13) Uani 1 1 d . . . . .
H25 H 0.375010 0.488487 0.492093 0.056 Uiso 1 1 calc R . . . .
C26 C 0.3088(4) 0.44865(16) 0.5381(2) 0.0475(13) Uani 1 1 d . . . . .
H26 H 0.251871 0.464623 0.537794 0.057 Uiso 1 1 calc R . . . .
C27 C 0.3196(4) 0.41037(17) 0.5666(2) 0.0461(13) Uani 1 1 d . . . . .
H27 H 0.269568 0.400897 0.585155 0.055 Uiso 1 1 calc R . . . .
C28 C 0.5178(3) 0.35480(14) 0.65605(16) 0.0296(10) Uani 1 1 d . . . . .
C29 C 0.4980(4) 0.38410(17) 0.69443(19) 0.0451(13) Uani 1 1 d . . . . .
H29 H 0.434254 0.393010 0.696291 0.054 Uiso 1 1 calc R . . . .
C30 C 0.5701(4) 0.40000(18) 0.7293(2) 0.0507(14) Uani 1 1 d . . . . .
H30 H 0.554514 0.419365 0.754656 0.061 Uiso 1 1 calc R . . . .
C31 C 0.6653(4) 0.38791(17) 0.7277(2) 0.0462(13) Uani 1 1 d . . . . .
H31 H 0.713933 0.398658 0.751906 0.055 Uiso 1 1 calc R . . . .
C32 C 0.6870(4) 0.35974(18) 0.6899(2) 0.0512(14) Uani 1 1 d . . . . .
H32 H 0.751250 0.351591 0.687972 0.061 Uiso 1 1 calc R . . . .
C33 C 0.6135(3) 0.34304(17) 0.65395(19) 0.0424(12) Uani 1 1 d . . . . .
H33 H 0.629376 0.323876 0.628484 0.051 Uiso 1 1 calc R . . . .
C34 C 0.3249(3) 0.35346(14) 0.42381(17) 0.0321(10) Uani 1 1 d . . . . .
H34 H 0.352432 0.330953 0.444170 0.039 Uiso 1 1 calc R . . . .
C35 C 0.3866(3) 0.38102(14) 0.40113(18) 0.0365(11) Uani 1 1 d . . . . .
H35 H 0.453235 0.376090 0.405640 0.044 Uiso 1 1 calc R . . . .
C36 C 0.3499(3) 0.41622(14) 0.37152(18) 0.0348(10) Uani 1 1 d . . . . .
C37 C 0.2491(3) 0.42143(14) 0.36749(18) 0.0350(11) Uani 1 1 d . . . . .
H37 H 0.220469 0.444831 0.349243 0.042 Uiso 1 1 calc R . . . .
C38 C 0.1916(3) 0.39199(14) 0.39050(17) 0.0324(10) Uani 1 1 d . . . . .
H38 H 0.124718 0.396278 0.386769 0.039 Uiso 1 1 calc R . . . .
C39 C 0.4132(4) 0.44816(16) 0.3442(2) 0.0467(13) Uani 1 1 d . . . . .
C40 C 0.3996(5) 0.49346(18) 0.3651(2) 0.0627(16) Uani 1 1 d . . . . .
H40A H 0.332008 0.501046 0.360129 0.094 Uiso 1 1 calc R . . . .
H40B H 0.422015 0.494279 0.401504 0.094 Uiso 1 1 calc R . . . .
H40C H 0.436271 0.513651 0.346839 0.094 Uiso 1 1 calc R . . . .
C41 C 0.5197(4) 0.4345(2) 0.3512(3) 0.081(2) Uani 1 1 d . . . . .
H41A H 0.525664 0.405844 0.337631 0.122 Uiso 1 1 calc R . . . .
H41B H 0.557285 0.454188 0.332794 0.122 Uiso 1 1 calc R . . . .
H41C H 0.543029 0.434816 0.387459 0.122 Uiso 1 1 calc R . . . .
C42 C 0.3778(5) 0.4480(2) 0.2853(2) 0.0694(18) Uani 1 1 d . . . . .
H42A H 0.385821 0.419584 0.271476 0.104 Uiso 1 1 calc R . . . .
H42B H 0.310355 0.455903 0.280335 0.104 Uiso 1 1 calc R . . . .
H42C H 0.415159 0.468318 0.267742 0.104 Uiso 1 1 calc R . . . .
C43 C -0.0570(3) 0.34875(14) 0.46429(17) 0.0309(10) Uani 1 1 d . . . . .
H43 H -0.084379 0.328086 0.441079 0.037 Uiso 1 1 calc R . . . .
C44 C -0.1186(3) 0.37268(13) 0.49168(16) 0.0298(10) Uani 1 1 d . . . . .
H44 H -0.185256 0.367691 0.486934 0.036 Uiso 1 1 calc R . . . .
C45 C -0.0806(3) 0.40455(14) 0.52667(16) 0.0291(9) Uani 1 1 d . . . . .
C46 C 0.0186(3) 0.41109(13) 0.52932(17) 0.0318(10) Uani 1 1 d . . . . .
H46 H 0.047154 0.432879 0.550506 0.038 Uiso 1 1 calc R . . . .
C47 C 0.0758(3) 0.38591(14) 0.50114(17) 0.0329(10) Uani 1 1 d . . . . .
H47 H 0.142197 0.391393 0.504168 0.039 Uiso 1 1 calc R . . . .
C48 C -0.1440(3) 0.43150(15) 0.55991(18) 0.0394(11) Uani 1 1 d . . . . .
C49 C -0.1405(4) 0.47887(16) 0.5432(2) 0.0480(13) Uani 1 1 d . . . . .
H49A H -0.165532 0.481412 0.507249 0.072 Uiso 1 1 calc R . . . .
H49B H -0.179284 0.495989 0.564039 0.072 Uiso 1 1 calc R . . . .
H49C H -0.074512 0.488906 0.547750 0.072 Uiso 1 1 calc R . . . .
C50 C -0.2509(4) 0.41613(19) 0.5536(2) 0.0564(16) Uani 1 1 d . . . . .
H50A H -0.253791 0.386426 0.564056 0.085 Uiso 1 1 calc R . . . .
H50B H -0.288121 0.433495 0.575048 0.085 Uiso 1 1 calc R . . . .
H50C H -0.277150 0.418917 0.517931 0.085 Uiso 1 1 calc R . . . .
C51 C -0.1040(4) 0.42740(18) 0.61731(19) 0.0504(13) Uani 1 1 d . . . . .
H51A H -0.106237 0.397696 0.627785 0.076 Uiso 1 1 calc R . . . .
H51B H -0.038028 0.437436 0.621896 0.076 Uiso 1 1 calc R . . . .
H51C H -0.142800 0.444520 0.638186 0.076 Uiso 1 1 calc R . . . .
C52 C 0.0150(4) 0.22806(16) 0.42013(18) 0.0419(12) Uani 1 1 d . . . . .
H52 H 0.037266 0.231496 0.387707 0.050 Uiso 1 1 calc R . . . .
C53 C -0.0434(4) 0.19296(16) 0.4277(2) 0.0427(12) Uani 1 1 d . . . . .
H53 H -0.057365 0.173251 0.400773 0.051 Uiso 1 1 calc R . . . .
C54 C -0.0814(3) 0.18648(15) 0.4743(2) 0.0402(12) Uani 1 1 d D . . . .
C55 C -0.0548(4) 0.21691(15) 0.51280(19) 0.0412(12) Uani 1 1 d . . . . .
H55 H -0.077513 0.214270 0.545211 0.049 Uiso 1 1 calc R . . . .
C56 C 0.0062(3) 0.25160(14) 0.50305(17) 0.0313(10) Uani 1 1 d . . . . .
H56 H 0.022835 0.271252 0.529707 0.038 Uiso 1 1 calc R . . . .
C57 C -0.1470(5) 0.1480(2) 0.4817(3) 0.0556(17) Uani 0.890(7) 1 d D . P A 1
C58 C -0.1659(9) 0.1419(3) 0.5380(4) 0.122(5) Uani 0.890(7) 1 d D . P A 1
H58A H -0.106042 0.134893 0.558560 0.183 Uiso 0.890(7) 1 calc GR . P A 1
H58B H -0.211683 0.118912 0.540335 0.183 Uiso 0.890(7) 1 calc GR . P A 1
H58C H -0.191749 0.168174 0.550755 0.183 Uiso 0.890(7) 1 calc GR . P A 1
C59 C -0.2386(5) 0.1542(3) 0.4450(5) 0.128(5) Uani 0.890(7) 1 d D . P A 1
H59A H -0.270221 0.180455 0.453700 0.191 Uiso 0.890(7) 1 calc GR . P A 1
H59B H -0.281538 0.130225 0.448109 0.191 Uiso 0.890(7) 1 calc GR . P A 1
H59C H -0.222167 0.155977 0.409942 0.191 Uiso 0.890(7) 1 calc GR . P A 1
C60 C -0.0964(5) 0.10667(19) 0.4656(3) 0.063(2) Uani 0.890(7) 1 d D . P A 1
H60A H -0.087684 0.108190 0.429286 0.094 Uiso 0.890(7) 1 calc GR . P A 1
H60B H -0.135745 0.082030 0.471711 0.094 Uiso 0.890(7) 1 calc GR . P A 1
H60C H -0.034227 0.103995 0.485602 0.094 Uiso 0.890(7) 1 calc GR . P A 1
C61 C 0.2510(4) 0.22623(15) 0.45169(19) 0.0446(12) Uani 1 1 d . . . . .
H61 H 0.223409 0.226081 0.482945 0.054 Uiso 1 1 calc R . . . .
C62 C 0.3107(4) 0.19272(16) 0.4424(2) 0.0461(13) Uani 1 1 d . . . . .
H62 H 0.321238 0.170416 0.466425 0.055 Uiso 1 1 calc R . . . .
C63 C 0.3569(3) 0.19196(15) 0.3960(2) 0.0401(12) Uani 1 1 d D . . . .
C64 C 0.3338(3) 0.22601(16) 0.36282(19) 0.0388(11) Uani 1 1 d . . . . .
H64 H 0.361259 0.227312 0.331558 0.047 Uiso 1 1 calc R . . . .
C65 C 0.2706(3) 0.25849(15) 0.37481(17) 0.0337(10) Uani 1 1 d . . . . .
H65 H 0.256929 0.280561 0.350754 0.040 Uiso 1 1 calc R . . . .
C66 C 0.4267(5) 0.1559(2) 0.3857(3) 0.0495(15) Uani 0.810(10) 1 d D U P B 1
C67 C 0.4957(6) 0.1686(2) 0.3458(3) 0.059(2) Uani 0.810(10) 1 d D U P B 1
H67A H 0.458721 0.175492 0.313374 0.089 Uiso 0.810(10) 1 calc GR . P B 1
H67B H 0.538780 0.145013 0.340930 0.089 Uiso 0.810(10) 1 calc GR . P B 1
H67C H 0.533054 0.193412 0.358212 0.089 Uiso 0.810(10) 1 calc GR . P B 1
C68 C 0.4881(6) 0.1425(4) 0.4357(3) 0.082(3) Uani 0.810(10) 1 d D U P B 1
H68A H 0.525265 0.166837 0.449627 0.123 Uiso 0.810(10) 1 calc GR . P B 1
H68B H 0.531331 0.119625 0.428263 0.123 Uiso 0.810(10) 1 calc GR . P B 1
H68C H 0.446291 0.132694 0.460601 0.123 Uiso 0.810(10) 1 calc GR . P B 1
C69 C 0.3644(6) 0.1186(3) 0.3608(5) 0.096(4) Uani 0.810(10) 1 d D U P B 1
H69A H 0.318008 0.109802 0.383801 0.144 Uiso 0.810(10) 1 calc GR . P B 1
H69B H 0.405701 0.094566 0.354664 0.144 Uiso 0.810(10) 1 calc GR . P B 1
H69C H 0.330854 0.128034 0.328409 0.144 Uiso 0.810(10) 1 calc GR . P B 1
C70 C 0.0977(4) 0.36421(16) 0.24064(18) 0.0399(11) Uani 1 1 d . . . . .
H70 H 0.134894 0.382181 0.266853 0.048 Uiso 1 1 calc R . . . .
C71 C 0.1168(3) 0.32094(16) 0.2302(2) 0.0415(12) Uani 1 1 d . . . . .
H71 H 0.170756 0.303863 0.247199 0.050 Uiso 1 1 calc R . . . .
C72 C 0.0490(4) 0.30651(16) 0.1906(2) 0.0445(13) Uani 1 1 d . . . . .
H72 H 0.047488 0.277838 0.174433 0.053 Uiso 1 1 calc R . . . .
C73 C -0.0169(4) 0.34113(18) 0.17675(18) 0.0450(13) Uani 1 1 d . . . . .
H73 H -0.071225 0.340919 0.149153 0.054 Uiso 1 1 calc R . . . .
C74 C 0.0172(4) 0.37748(15) 0.20818(18) 0.0389(11) Uani 1 1 d . . . . .
H74 H -0.011940 0.406359 0.207194 0.047 Uiso 1 1 calc R . . . .
C75 C -0.2181(3) 0.26924(14) 0.28249(18) 0.0328(10) Uani 1 1 d . . . . .
H75A H -0.274096 0.270886 0.256610 0.039 Uiso 1 1 calc R . . . .
H75B H -0.225893 0.244302 0.304378 0.039 Uiso 1 1 calc R . . . .
C76 C -0.2109(3) 0.31041(14) 0.31551(16) 0.0314(10) Uani 1 1 d . . . . .
H76A H -0.172313 0.304884 0.348377 0.038 Uiso 1 1 calc R . . . .
H76B H -0.275279 0.319401 0.322719 0.038 Uiso 1 1 calc R . . . .
C77 C -0.1482(3) 0.24492(14) 0.18395(16) 0.0300(10) Uani 1 1 d . . . . .
C78 C -0.1014(3) 0.21102(15) 0.16070(17) 0.0344(10) Uani 1 1 d . . . . .
H78 H -0.051150 0.196207 0.179796 0.041 Uiso 1 1 calc R . . . .
C79 C -0.1293(4) 0.19928(15) 0.10941(18) 0.0395(11) Uani 1 1 d . . . . .
H79 H -0.097795 0.176860 0.094134 0.047 Uiso 1 1 calc R . . . .
C80 C -0.2046(3) 0.22134(17) 0.08127(18) 0.0411(12) Uani 1 1 d . . . . .
H80 H -0.223843 0.213538 0.047001 0.049 Uiso 1 1 calc R . . . .
C81 C -0.2510(4) 0.25453(17) 0.10351(18) 0.0431(12) Uani 1 1 d . . . . .
H81 H -0.301750 0.268928 0.084306 0.052 Uiso 1 1 calc R . . . .
C82 C -0.2230(3) 0.26673(15) 0.15404(18) 0.0359(11) Uani 1 1 d . . . . .
H82 H -0.254175 0.289708 0.168441 0.043 Uiso 1 1 calc R . . . .
C83 C -0.0468(3) 0.21413(14) 0.27729(15) 0.0285(9) Uani 1 1 d . . . . .
C84 C -0.1027(4) 0.17665(14) 0.28323(17) 0.0357(11) Uani 1 1 d . . . . .
H84 H -0.170031 0.178085 0.277017 0.043 Uiso 1 1 calc R . . . .
C85 C -0.0587(4) 0.13780(15) 0.29817(19) 0.0422(12) Uani 1 1 d . . . . .
H85 H -0.095845 0.113251 0.302295 0.051 Uiso 1 1 calc R . . . .
C86 C 0.0421(4) 0.13615(16) 0.3069(2) 0.0493(14) Uani 1 1 d . . . . .
H86 H 0.072401 0.110081 0.316375 0.059 Uiso 1 1 calc R . . . .
C87 C 0.0979(4) 0.17231(16) 0.30178(19) 0.0417(12) Uani 1 1 d . . . . .
H87 H 0.165215 0.170708 0.308322 0.050 Uiso 1 1 calc R . . . .
C88 C 0.0534(3) 0.21138(15) 0.28676(16) 0.0331(10) Uani 1 1 d . . . . .
H88 H 0.091281 0.235784 0.283065 0.040 Uiso 1 1 calc R . . . .
C89 C -0.1424(3) 0.39782(14) 0.32699(17) 0.0317(10) Uani 1 1 d . . . . .
C90 C -0.0597(4) 0.42331(16) 0.3309(2) 0.0442(12) Uani 1 1 d . . . . .
H90 H -0.010250 0.417050 0.310384 0.053 Uiso 1 1 calc R . . . .
C91 C -0.0495(4) 0.45807(18) 0.3649(2) 0.0587(16) Uani 1 1 d . . . . .
H91 H 0.006793 0.474704 0.367542 0.070 Uiso 1 1 calc R . . . .
C92 C -0.1233(4) 0.46776(18) 0.3948(2) 0.0610(17) Uani 1 1 d . . . . .
H92 H -0.117690 0.491359 0.417205 0.073 Uiso 1 1 calc R . . . .
C93 C -0.2050(4) 0.44240(18) 0.3914(2) 0.0520(14) Uani 1 1 d . . . . .
H93 H -0.254229 0.448726 0.412072 0.062 Uiso 1 1 calc R . . . .
C94 C -0.2153(3) 0.40750(16) 0.35774(19) 0.0399(12) Uani 1 1 d . . . . .
H94 H -0.271123 0.390620 0.355813 0.048 Uiso 1 1 calc R . . . .
C95 C -0.2519(3) 0.37335(14) 0.23263(17) 0.0293(9) Uani 1 1 d . . . . .
C96 C -0.3476(4) 0.3623(2) 0.2332(2) 0.0591(16) Uani 1 1 d . . . . .
H96 H -0.364370 0.343156 0.258448 0.071 Uiso 1 1 calc R . . . .
C97 C -0.4207(4) 0.3786(2) 0.1974(3) 0.073(2) Uani 1 1 d . . . . .
H97 H -0.485125 0.371170 0.199871 0.088 Uiso 1 1 calc R . . . .
C98 C -0.3981(5) 0.4051(2) 0.1593(2) 0.0682(18) Uani 1 1 d . . . . .
H98 H -0.446325 0.415378 0.134498 0.082 Uiso 1 1 calc R . . . .
C99 C -0.3019(5) 0.4170(3) 0.1574(3) 0.113(4) Uani 1 1 d . . . . .
H99 H -0.285347 0.436144 0.132111 0.136 Uiso 1 1 calc R . . . .
C100 C -0.2298(4) 0.4000(3) 0.1938(3) 0.093(3) Uani 1 1 d . . . . .
H100 H -0.165167 0.407030 0.191325 0.112 Uiso 1 1 calc R . . . .
N1 N 0.2397(2) 0.30431(11) 0.55688(14) 0.0272(8) Uani 1 1 d . . . . .
N2 N 0.0263(2) 0.31575(11) 0.32571(13) 0.0268(8) Uani 1 1 d . . . . .
N3 N 0.2276(2) 0.35717(11) 0.41824(13) 0.0275(8) Uani 1 1 d . . . . .
N4 N 0.0408(3) 0.35345(11) 0.46910(13) 0.0278(8) Uani 1 1 d . . . . .
N5 N 0.0417(2) 0.25791(11) 0.45753(13) 0.0294(8) Uani 1 1 d . . . . .
N6 N 0.2286(3) 0.25986(12) 0.41871(14) 0.0314(8) Uani 1 1 d . . . . .
P1 P 0.36944(8) 0.24585(4) 0.62768(4) 0.0286(3) Uani 1 1 d . . . . .
P2 P 0.41908(8) 0.33749(4) 0.60738(4) 0.0264(2) Uani 1 1 d . . . . .
P3 P -0.10450(8) 0.26367(3) 0.24983(4) 0.0260(2) Uani 1 1 d . . . . .
P4 P -0.15414(8) 0.35322(4) 0.28016(4) 0.0263(2) Uani 1 1 d . . . . .
P5 P 0.63002(8) 0.29385(4) 0.43988(4) 0.0312(3) Uani 1 1 d . . . . .
P6 P 0.08047(14) 0.50748(5) 0.23415(7) 0.0650(5) Uani 1 1 d . . . . .
F1 F 0.6241(2) 0.26025(9) 0.39315(10) 0.0495(7) Uani 1 1 d . . . . .
F2 F 0.74578(18) 0.29389(10) 0.44252(10) 0.0447(7) Uani 1 1 d . . . . .
F3 F 0.6348(2) 0.25526(9) 0.48110(10) 0.0449(7) Uani 1 1 d . . . . .
F4 F 0.6239(2) 0.33315(9) 0.39876(10) 0.0464(7) Uani 1 1 d . . . . .
F5 F 0.51397(19) 0.29442(10) 0.43787(11) 0.0470(7) Uani 1 1 d . . . . .
F6 F 0.6374(2) 0.32822(9) 0.48691(10) 0.0422(7) Uani 1 1 d . . . . .
F7 F 0.0562(4) 0.53478(12) 0.18212(15) 0.1183(18) Uani 1 1 d . . . . .
F8 F 0.1778(3) 0.53400(13) 0.24655(18) 0.0999(14) Uani 1 1 d . . . . .
F9 F 0.1357(3) 0.47194(12) 0.20304(19) 0.1020(15) Uani 1 1 d . . . . .
F10 F 0.1044(3) 0.48036(13) 0.28607(16) 0.0861(13) Uani 1 1 d . . . . .
F11 F 0.0236(3) 0.54278(12) 0.26524(15) 0.0809(11) Uani 1 1 d . . . . .
F12 F -0.0192(3) 0.48127(11) 0.22138(16) 0.0818(12) Uani 1 1 d . . . . .
C57A C -0.144(2) 0.1474(8) 0.4845(13) 0.060 Uiso 0.110(7) 1 d D U P A 2
C58A C -0.225(3) 0.1582(16) 0.518(2) 0.060 Uiso 0.110(7) 1 d D U P A 2
H58D H -0.280023 0.170432 0.497815 0.090 Uiso 0.110(7) 1 d R . P A 2
H58E H -0.243533 0.131952 0.534185 0.090 Uiso 0.110(7) 1 d R . P A 2
H58F H -0.200553 0.178382 0.544705 0.090 Uiso 0.110(7) 1 d R . P A 2
C59A C -0.186(3) 0.1272(14) 0.4335(15) 0.060 Uiso 0.110(7) 1 d D U P A 2
H59D H -0.226509 0.147905 0.413808 0.090 Uiso 0.110(7) 1 calc GR . P A 2
H59E H -0.224458 0.102415 0.440552 0.090 Uiso 0.110(7) 1 calc GR . P A 2
H59F H -0.134308 0.118454 0.413979 0.090 Uiso 0.110(7) 1 calc GR . P A 2
C60A C -0.084(3) 0.1122(12) 0.5156(18) 0.060 Uiso 0.110(7) 1 d D U P A 2
H60D H -0.026595 0.106067 0.499150 0.090 Uiso 0.110(7) 1 calc GR . P A 2
H60E H -0.122376 0.086406 0.516585 0.090 Uiso 0.110(7) 1 calc GR . P A 2
H60F H -0.065934 0.122195 0.550412 0.090 Uiso 0.110(7) 1 calc GR . P A 2
C66A C 0.4179(17) 0.1520(7) 0.3882(10) 0.060 Uiso 0.190(10) 1 d D . P B 2
C67A C 0.435(3) 0.1524(10) 0.3306(9) 0.060 Uiso 0.190(10) 1 d D . P B 2
H67D H 0.448839 0.181287 0.320361 0.090 Uiso 0.190(10) 1 calc GR . P B 2
H67E H 0.377115 0.142269 0.310150 0.090 Uiso 0.190(10) 1 calc GR . P B 2
H67F H 0.488199 0.133810 0.325342 0.090 Uiso 0.190(10) 1 calc GR . P B 2
C68A C 0.511(2) 0.1539(12) 0.4256(13) 0.060 Uiso 0.190(10) 1 d D . P B 2
H68D H 0.548825 0.178547 0.417593 0.090 Uiso 0.190(10) 1 calc GR . P B 2
H68E H 0.548324 0.128043 0.422161 0.090 Uiso 0.190(10) 1 calc GR . P B 2
H68F H 0.494818 0.156190 0.460692 0.090 Uiso 0.190(10) 1 calc GR . P B 2
C69A C 0.360(2) 0.1109(8) 0.4002(14) 0.060 Uiso 0.190(10) 1 d D . P B 2
H69D H 0.298086 0.112476 0.380105 0.090 Uiso 0.190(10) 1 d R . P B 2
H69E H 0.352086 0.111416 0.436535 0.090 Uiso 0.190(10) 1 d R . P B 2
H69F H 0.392446 0.084636 0.392085 0.090 Uiso 0.190(10) 1 d R . 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
Ru1 C1 2.036(4) . ?
Ru1 C2 2.042(4) . ?
Ru1 N3 2.107(4) . ?
Ru1 N4 2.091(3) . ?
Ru1 N5 2.097(4) . ?
Ru1 N6 2.105(4) . ?
Fe1 C3 2.114(5) . ?
Fe1 C4 2.084(5) . ?
Fe1 C5 2.061(5) . ?
Fe1 C6 2.055(5) . ?
Fe1 C7 2.119(5) . ?
Fe1 N1 1.937(4) . ?
Fe1 P1 2.1970(13) . ?
Fe1 P2 2.2041(13) . ?
Fe2 C70 2.121(5) . ?
Fe2 C71 2.082(5) . ?
Fe2 C72 2.072(5) . ?
Fe2 C73 2.065(5) . ?
Fe2 C74 2.124(5) . ?
Fe2 N2 1.931(4) . ?
Fe2 P3 2.1962(13) . ?
Fe2 P4 2.2036(13) . ?
C1 N1 1.161(5) . ?
C2 N2 1.157(5) . ?
C3 H3 0.9800 . ?
C3 C4 1.390(7) . ?
C3 C7 1.387(7) . ?
C4 H4 0.9800 . ?
C4 C5 1.391(7) . ?
C5 H5 0.9800 . ?
C5 C6 1.413(8) . ?
C6 H6 0.9800 . ?
C6 C7 1.433(7) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.537(6) . ?
C8 P1 1.856(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 P2 1.842(4) . ?
C10 C11 1.383(6) . ?
C10 C15 1.405(6) . ?
C10 P1 1.829(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(6) . ?
C16 C21 1.405(7) . ?
C16 P1 1.830(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(6) . ?
C22 C27 1.386(6) . ?
C22 P2 1.830(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.395(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(6) . ?
C28 C33 1.380(6) . ?
C28 P2 1.837(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.364(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.369(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.402(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.380(6) . ?
C34 N3 1.344(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.396(6) . ?
C36 C37 1.397(6) . ?
C36 C39 1.541(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(6) . ?
C38 H38 0.9300 . ?
C38 N3 1.360(5) . ?
C39 C40 1.522(7) . ?
C39 C41 1.524(7) . ?
C39 C42 1.550(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.381(6) . ?
C43 N4 1.353(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.403(6) . ?
C45 C46 1.382(6) . ?
C45 C48 1.538(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.373(6) . ?
C47 H47 0.9300 . ?
C47 N4 1.359(5) . ?
C48 C49 1.531(7) . ?
C48 C50 1.546(7) . ?
C48 C51 1.534(7) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C53 1.379(7) . ?
C52 N5 1.360(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.381(7) . ?
C54 C55 1.392(6) . ?
C54 C57 1.523(7) . ?
C54 C57A 1.527(19) . ?
C55 H55 0.9300 . ?
C55 C56 1.405(6) . ?
C56 H56 0.9300 . ?
C56 N5 1.337(5) . ?
C57 C58 1.519(10) . ?
C57 C59 1.513(10) . ?
C57 C60 1.537(9) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9300 . ?
C61 C62 1.364(7) . ?
C61 N6 1.361(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.417(7) . ?
C63 C64 1.375(7) . ?
C63 C66 1.519(7) . ?
C63 C66A 1.523(18) . ?
C64 H64 0.9300 . ?
C64 C65 1.389(6) . ?
C65 H65 0.9300 . ?
C65 N6 1.331(6) . ?
C66 C67 1.531(9) . ?
C66 C68 1.527(9) . ?
C66 C69 1.541(9) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70 0.9800 . ?
C70 C71 1.397(7) . ?
C70 C74 1.384(7) . ?
C71 H71 0.9800 . ?
C71 C72 1.388(7) . ?
C72 H72 0.9800 . ?
C72 C73 1.428(7) . ?
C73 H73 0.9800 . ?
C73 C74 1.438(7) . ?
C74 H74 0.9800 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.531(6) . ?
C75 P3 1.870(4) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 P4 1.834(4) . ?
C77 C78 1.402(6) . ?
C77 C82 1.398(6) . ?
C77 P3 1.841(4) . ?
C78 H78 0.9300 . ?
C78 C79 1.390(6) . ?
C79 H79 0.9300 . ?
C79 C80 1.386(7) . ?
C80 H80 0.9300 . ?
C80 C81 1.370(7) . ?
C81 H81 0.9300 . ?
C81 C82 1.376(6) . ?
C82 H82 0.9300 . ?
C83 C84 1.411(6) . ?
C83 C88 1.385(6) . ?
C83 P3 1.837(4) . ?
C84 H84 0.9300 . ?
C84 C85 1.384(6) . ?
C85 H85 0.9300 . ?
C85 C86 1.390(7) . ?
C86 H86 0.9300 . ?
C86 C87 1.374(7) . ?
C87 H87 0.9300 . ?
C87 C88 1.393(6) . ?
C88 H88 0.9300 . ?
C89 C90 1.384(6) . ?
C89 C94 1.382(6) . ?
C89 P4 1.832(4) . ?
C90 H90 0.9300 . ?
C90 C91 1.388(7) . ?
C91 H91 0.9300 . ?
C91 C92 1.378(7) . ?
C92 H92 0.9300 . ?
C92 C93 1.371(7) . ?
C93 H93 0.9300 . ?
C93 C94 1.386(6) . ?
C94 H94 0.9300 . ?
C95 C96 1.368(6) . ?
C95 C100 1.359(7) . ?
C95 P4 1.838(4) . ?
C96 H96 0.9300 . ?
C96 C97 1.391(7) . ?
C97 H97 0.9300 . ?
C97 C98 1.346(9) . ?
C98 H98 0.9300 . ?
C98 C99 1.386(9) . ?
C99 H99 0.9300 . ?
C99 C100 1.400(8) . ?
C100 H100 0.9300 . ?
P5 F1 1.590(3) . ?
P5 F2 1.596(3) . ?
P5 F3 1.598(3) . ?
P5 F4 1.612(3) . ?
P5 F5 1.601(3) . ?
P5 F6 1.611(3) . ?
P6 F7 1.594(4) . ?
P6 F8 1.581(4) . ?
P6 F9 1.604(4) . ?
P6 F10 1.589(4) . ?
P6 F11 1.611(4) . ?
P6 F12 1.604(4) . ?
C57A C58A 1.52(2) . ?
C57A C59A 1.52(2) . ?
C57A C60A 1.54(2) . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9603 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C66A C67A 1.531(18) . ?
C66A C68A 1.530(18) . ?
C66A C69A 1.548(19) . ?
C67A H67D 0.9600 . ?
C67A H67E 0.9600 . ?
C67A H67F 0.9600 . ?
C68A H68D 0.9600 . ?
C68A H68E 0.9600 . ?
C68A H68F 0.9600 . ?
C69A H69D 0.9600 . ?
C69A H69E 0.9603 . ?
C69A H69F 0.9601 . ?

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
C1 Ru1 C2 178.64(16) . . ?
C1 Ru1 N3 92.37(15) . . ?
C1 Ru1 N4 87.42(15) . . ?
C1 Ru1 N5 91.27(15) . . ?
C1 Ru1 N6 88.68(15) . . ?
C2 Ru1 N3 87.10(15) . . ?
C2 Ru1 N4 91.35(15) . . ?
C2 Ru1 N5 89.31(15) . . ?
C2 Ru1 N6 92.58(15) . . ?
N4 Ru1 N3 92.23(14) . . ?
N4 Ru1 N5 90.44(14) . . ?
N4 Ru1 N6 174.84(14) . . ?
N5 Ru1 N3 175.58(13) . . ?
N5 Ru1 N6 86.26(14) . . ?
N6 Ru1 N3 91.31(14) . . ?
C3 Fe1 C7 38.25(18) . . ?
C3 Fe1 P1 153.11(14) . . ?
C3 Fe1 P2 121.36(14) . . ?
C4 Fe1 C3 38.67(18) . . ?
C4 Fe1 C7 65.15(19) . . ?
C4 Fe1 P1 114.67(14) . . ?
C4 Fe1 P2 160.01(14) . . ?
C5 Fe1 C3 65.37(19) . . ?
C5 Fe1 C4 39.22(19) . . ?
C5 Fe1 C7 66.2(2) . . ?
C5 Fe1 P1 90.61(15) . . ?
C5 Fe1 P2 145.21(16) . . ?
C6 Fe1 C3 66.06(19) . . ?
C6 Fe1 C4 66.6(2) . . ?
C6 Fe1 C5 40.2(2) . . ?
C6 Fe1 C7 40.1(2) . . ?
C6 Fe1 P1 103.89(16) . . ?
C6 Fe1 P2 107.73(17) . . ?
C7 Fe1 P1 143.12(15) . . ?
C7 Fe1 P2 97.81(14) . . ?
N1 Fe1 C3 91.81(17) . . ?
N1 Fe1 C4 93.31(18) . . ?
N1 Fe1 C5 127.32(19) . . ?
N1 Fe1 C6 157.35(18) . . ?
N1 Fe1 C7 122.95(18) . . ?
N1 Fe1 P1 93.84(11) . . ?
N1 Fe1 P2 87.45(11) . . ?
P1 Fe1 P2 85.17(5) . . ?
C70 Fe2 C74 38.04(18) . . ?
C70 Fe2 P3 154.14(14) . . ?
C70 Fe2 P4 120.22(14) . . ?
C71 Fe2 C70 38.82(18) . . ?
C71 Fe2 C74 65.1(2) . . ?
C71 Fe2 P3 115.60(14) . . ?
C71 Fe2 P4 159.04(14) . . ?
C72 Fe2 C70 65.41(19) . . ?
C72 Fe2 C71 39.03(19) . . ?
C72 Fe2 C74 66.31(19) . . ?
C72 Fe2 P3 91.25(14) . . ?
C72 Fe2 P4 146.38(16) . . ?
C73 Fe2 C70 65.99(19) . . ?
C73 Fe2 C71 66.6(2) . . ?
C73 Fe2 C72 40.4(2) . . ?
C73 Fe2 C74 40.13(19) . . ?
C73 Fe2 P3 103.97(15) . . ?
C73 Fe2 P4 108.33(16) . . ?
C74 Fe2 P3 143.04(14) . . ?
C74 Fe2 P4 97.53(14) . . ?
N2 Fe2 C70 92.10(17) . . ?
N2 Fe2 C71 92.09(18) . . ?
N2 Fe2 C72 125.22(19) . . ?
N2 Fe2 C73 156.97(18) . . ?
N2 Fe2 C74 123.99(17) . . ?
N2 Fe2 P3 92.84(11) . . ?
N2 Fe2 P4 88.38(11) . . ?
P3 Fe2 P4 85.29(5) . . ?
N1 C1 Ru1 176.0(4) . . ?
N2 C2 Ru1 176.7(4) . . ?
Fe1 C3 H3 125.4 . . ?
C4 C3 Fe1 69.5(3) . . ?
C4 C3 H3 125.4 . . ?
C7 C3 Fe1 71.1(3) . . ?
C7 C3 H3 125.4 . . ?
C7 C3 C4 109.2(4) . . ?
Fe1 C4 H4 125.8 . . ?
C3 C4 Fe1 71.8(3) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.3(5) . . ?
C5 C4 Fe1 69.5(3) . . ?
C5 C4 H4 125.8 . . ?
Fe1 C5 H5 125.8 . . ?
C4 C5 Fe1 71.3(3) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 C6 108.3(5) . . ?
C6 C5 Fe1 69.7(3) . . ?
C6 C5 H5 125.8 . . ?
Fe1 C6 H6 126.6 . . ?
C5 C6 Fe1 70.1(3) . . ?
C5 C6 H6 126.6 . . ?
C5 C6 C7 106.7(4) . . ?
C7 C6 Fe1 72.3(3) . . ?
C7 C6 H6 126.6 . . ?
Fe1 C7 H7 126.3 . . ?
C3 C7 Fe1 70.7(3) . . ?
C3 C7 C6 107.4(5) . . ?
C3 C7 H7 126.3 . . ?
C6 C7 Fe1 67.5(3) . . ?
C6 C7 H7 126.3 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C9 C8 P1 109.8(3) . . ?
P1 C8 H8A 109.7 . . ?
P1 C8 H8B 109.7 . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
C8 C9 P2 107.9(3) . . ?
H9A C9 H9B 108.4 . . ?
P2 C9 H9A 110.1 . . ?
P2 C9 H9B 110.1 . . ?
C11 C10 C15 117.5(4) . . ?
C11 C10 P1 121.0(3) . . ?
C15 C10 P1 120.7(3) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(5) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.6(5) . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C21 118.5(4) . . ?
C17 C16 P1 120.4(4) . . ?
C21 C16 P1 121.0(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(6) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C23 C22 P2 121.5(3) . . ?
C27 C22 C23 118.7(4) . . ?
C27 C22 P2 119.7(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(5) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.4(5) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 P2 119.3(3) . . ?
C33 C28 C29 117.5(4) . . ?
C33 C28 P2 122.9(4) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(5) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.2(5) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(5) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(5) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 120.6(5) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 H34 118.0 . . ?
N3 C34 H34 118.0 . . ?
N3 C34 C35 124.0(4) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(4) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 115.6(4) . . ?
C35 C36 C39 124.1(4) . . ?
C37 C36 C39 120.2(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 118.2 . . ?
N3 C38 C37 123.6(4) . . ?
N3 C38 H38 118.2 . . ?
C36 C39 C42 108.2(4) . . ?
C40 C39 C36 109.3(4) . . ?
C40 C39 C41 111.6(5) . . ?
C40 C39 C42 108.3(5) . . ?
C41 C39 C36 110.9(4) . . ?
C41 C39 C42 108.4(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 . . ?
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 . . ?
C44 C43 H43 117.9 . . ?
N4 C43 H43 117.9 . . ?
N4 C43 C44 124.1(4) . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.9(4) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C48 123.0(4) . . ?
C46 C45 C44 116.0(4) . . ?
C46 C45 C48 121.0(4) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(4) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 118.1 . . ?
N4 C47 C46 123.7(4) . . ?
N4 C47 H47 118.1 . . ?
C45 C48 C50 111.8(4) . . ?
C49 C48 C45 108.9(4) . . ?
C49 C48 C50 108.9(4) . . ?
C49 C48 C51 109.5(4) . . ?
C51 C48 C45 109.1(4) . . ?
C51 C48 C50 108.6(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52 118.2 . . ?
N5 C52 H52 118.2 . . ?
N5 C52 C53 123.6(4) . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.4(4) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 C55 115.5(4) . . ?
C53 C54 C57 120.8(5) . . ?
C53 C54 C57A 122.8(14) . . ?
C55 C54 C57 123.7(5) . . ?
C55 C54 C57A 121.6(14) . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(4) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 118.2 . . ?
N5 C56 C55 123.6(4) . . ?
N5 C56 H56 118.2 . . ?
C54 C57 C60 108.8(5) . . ?
C58 C57 C54 112.5(5) . . ?
C58 C57 C60 106.7(7) . . ?
C59 C57 C54 107.0(6) . . ?
C59 C57 C58 113.6(8) . . ?
C59 C57 C60 108.1(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61 117.5 . . ?
N6 C61 H61 117.5 . . ?
N6 C61 C62 125.0(5) . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.8(5) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 C66 120.8(5) . . ?
C62 C63 C66A 115.6(10) . . ?
C64 C63 C62 114.9(4) . . ?
C64 C63 C66 124.3(5) . . ?
C64 C63 C66A 129.3(10) . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.6(5) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 118.1 . . ?
N6 C65 C64 123.8(4) . . ?
N6 C65 H65 118.1 . . ?
C63 C66 C67 112.5(5) . . ?
C63 C66 C68 111.0(6) . . ?
C63 C66 C69 106.7(5) . . ?
C67 C66 C69 105.8(7) . . ?
C68 C66 C67 108.0(6) . . ?
C68 C66 C69 112.8(7) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Fe2 C70 H70 125.5 . . ?
C71 C70 Fe2 69.1(3) . . ?
C71 C70 H70 125.5 . . ?
C74 C70 Fe2 71.1(3) . . ?
C74 C70 H70 125.5 . . ?
C74 C70 C71 108.9(4) . . ?
Fe2 C71 H71 125.5 . . ?
C70 C71 Fe2 72.1(3) . . ?
C70 C71 H71 125.5 . . ?
C72 C71 Fe2 70.1(3) . . ?
C72 C71 C70 108.9(5) . . ?
C72 C71 H71 125.5 . . ?
Fe2 C72 H72 126.0 . . ?
C71 C72 Fe2 70.9(3) . . ?
C71 C72 H72 126.0 . . ?
C71 C72 C73 107.9(4) . . ?
C73 C72 Fe2 69.6(3) . . ?
C73 C72 H72 126.0 . . ?
Fe2 C73 H73 126.7 . . ?
C72 C73 Fe2 70.1(3) . . ?
C72 C73 H73 126.7 . . ?
C72 C73 C74 106.4(4) . . ?
C74 C73 Fe2 72.2(3) . . ?
C74 C73 H73 126.7 . . ?
Fe2 C74 H74 126.1 . . ?
C70 C74 Fe2 70.9(3) . . ?
C70 C74 C73 107.8(4) . . ?
C70 C74 H74 126.1 . . ?
C73 C74 Fe2 67.7(3) . . ?
C73 C74 H74 126.1 . . ?
H75A C75 H75B 108.3 . . ?
C76 C75 H75A 109.9 . . ?
C76 C75 H75B 109.9 . . ?
C76 C75 P3 108.7(3) . . ?
P3 C75 H75A 109.9 . . ?
P3 C75 H75B 109.9 . . ?
C75 C76 H76A 109.8 . . ?
C75 C76 H76B 109.8 . . ?
C75 C76 P4 109.2(3) . . ?
H76A C76 H76B 108.3 . . ?
P4 C76 H76A 109.8 . . ?
P4 C76 H76B 109.8 . . ?
C78 C77 P3 120.8(3) . . ?
C82 C77 C78 118.2(4) . . ?
C82 C77 P3 120.7(3) . . ?
C77 C78 H78 119.6 . . ?
C79 C78 C77 120.7(4) . . ?
C79 C78 H78 119.6 . . ?
C78 C79 H79 120.3 . . ?
C80 C79 C78 119.3(5) . . ?
C80 C79 H79 120.3 . . ?
C79 C80 H80 119.7 . . ?
C81 C80 C79 120.6(4) . . ?
C81 C80 H80 119.7 . . ?
C80 C81 H81 119.7 . . ?
C80 C81 C82 120.5(5) . . ?
C82 C81 H81 119.7 . . ?
C77 C82 H82 119.7 . . ?
C81 C82 C77 120.7(5) . . ?
C81 C82 H82 119.7 . . ?
C84 C83 P3 120.5(3) . . ?
C88 C83 C84 118.7(4) . . ?
C88 C83 P3 120.4(3) . . ?
C83 C84 H84 119.5 . . ?
C85 C84 C83 121.0(4) . . ?
C85 C84 H84 119.5 . . ?
C84 C85 H85 120.6 . . ?
C84 C85 C86 118.8(5) . . ?
C86 C85 H85 120.6 . . ?
C85 C86 H86 119.4 . . ?
C87 C86 C85 121.3(5) . . ?
C87 C86 H86 119.4 . . ?
C86 C87 H87 120.1 . . ?
C86 C87 C88 119.8(5) . . ?
C88 C87 H87 120.1 . . ?
C83 C88 C87 120.5(4) . . ?
C83 C88 H88 119.8 . . ?
C87 C88 H88 119.8 . . ?
C90 C89 P4 119.5(3) . . ?
C94 C89 C90 118.8(4) . . ?
C94 C89 P4 121.6(3) . . ?
C89 C90 H90 119.5 . . ?
C89 C90 C91 121.1(5) . . ?
C91 C90 H90 119.5 . . ?
C90 C91 H91 120.2 . . ?
C92 C91 C90 119.5(5) . . ?
C92 C91 H91 120.2 . . ?
C91 C92 H92 120.2 . . ?
C93 C92 C91 119.6(5) . . ?
C93 C92 H92 120.2 . . ?
C92 C93 H93 119.5 . . ?
C92 C93 C94 121.0(5) . . ?
C94 C93 H93 119.5 . . ?
C89 C94 C93 119.9(5) . . ?
C89 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C96 C95 P4 123.5(4) . . ?
C100 C95 C96 116.9(5) . . ?
C100 C95 P4 119.5(4) . . ?
C95 C96 H96 118.7 . . ?
C95 C96 C97 122.6(5) . . ?
C97 C96 H96 118.7 . . ?
C96 C97 H97 120.0 . . ?
C98 C97 C96 120.0(6) . . ?
C98 C97 H97 120.0 . . ?
C97 C98 H98 120.5 . . ?
C97 C98 C99 119.0(6) . . ?
C99 C98 H98 120.5 . . ?
C98 C99 H99 120.1 . . ?
C98 C99 C100 119.7(6) . . ?
C100 C99 H99 120.1 . . ?
C95 C100 C99 121.7(6) . . ?
C95 C100 H100 119.2 . . ?
C99 C100 H100 119.2 . . ?
C1 N1 Fe1 173.7(3) . . ?
C2 N2 Fe2 173.8(3) . . ?
C34 N3 Ru1 122.9(3) . . ?
C34 N3 C38 115.5(4) . . ?
C38 N3 Ru1 121.0(3) . . ?
C43 N4 Ru1 123.3(3) . . ?
C43 N4 C47 115.1(4) . . ?
C47 N4 Ru1 120.8(3) . . ?
C52 N5 Ru1 119.1(3) . . ?
C56 N5 Ru1 125.5(3) . . ?
C56 N5 C52 115.4(4) . . ?
C61 N6 Ru1 118.8(3) . . ?
C65 N6 Ru1 126.4(3) . . ?
C65 N6 C61 114.8(4) . . ?
C8 P1 Fe1 110.59(15) . . ?
C10 P1 Fe1 114.23(15) . . ?
C10 P1 C8 104.5(2) . . ?
C10 P1 C16 100.3(2) . . ?
C16 P1 Fe1 120.66(15) . . ?
C16 P1 C8 104.9(2) . . ?
C9 P2 Fe1 105.96(15) . . ?
C22 P2 Fe1 117.78(15) . . ?
C22 P2 C9 104.7(2) . . ?
C22 P2 C28 100.12(19) . . ?
C28 P2 Fe1 121.55(15) . . ?
C28 P2 C9 105.0(2) . . ?
C75 P3 Fe2 110.90(14) . . ?
C77 P3 Fe2 115.46(14) . . ?
C77 P3 C75 103.8(2) . . ?
C83 P3 Fe2 119.75(14) . . ?
C83 P3 C75 104.7(2) . . ?
C83 P3 C77 100.46(19) . . ?
C76 P4 Fe2 106.03(15) . . ?
C76 P4 C95 104.7(2) . . ?
C89 P4 Fe2 119.40(15) . . ?
C89 P4 C76 103.1(2) . . ?
C89 P4 C95 101.2(2) . . ?
C95 P4 Fe2 120.28(14) . . ?
F1 P5 F2 90.22(16) . . ?
F1 P5 F3 90.79(17) . . ?
F1 P5 F4 89.83(16) . . ?
F1 P5 F5 90.67(16) . . ?
F1 P5 F6 179.17(18) . . ?
F2 P5 F3 90.12(16) . . ?
F2 P5 F4 90.58(16) . . ?
F2 P5 F5 179.10(19) . . ?
F2 P5 F6 89.11(15) . . ?
F3 P5 F4 179.06(17) . . ?
F3 P5 F5 89.98(16) . . ?
F3 P5 F6 89.69(15) . . ?
F5 P5 F4 89.31(15) . . ?
F5 P5 F6 90.00(16) . . ?
F6 P5 F4 89.70(16) . . ?
F7 P6 F9 90.5(3) . . ?
F7 P6 F11 89.5(2) . . ?
F7 P6 F12 89.7(3) . . ?
F8 P6 F7 89.7(3) . . ?
F8 P6 F9 90.9(2) . . ?
F8 P6 F10 90.4(2) . . ?
F8 P6 F11 89.9(2) . . ?
F8 P6 F12 179.1(3) . . ?
F9 P6 F11 179.2(2) . . ?
F10 P6 F7 179.8(3) . . ?
F10 P6 F9 89.7(3) . . ?
F10 P6 F11 90.3(2) . . ?
F10 P6 F12 90.2(2) . . ?
F12 P6 F9 89.7(2) . . ?
F12 P6 F11 89.5(2) . . ?
C54 C57A C60A 111(2) . . ?
C58A C57A C54 113(2) . . ?
C58A C57A C60A 104(2) . . ?
C59A C57A C54 110(2) . . ?
C59A C57A C58A 110(2) . . ?
C59A C57A C60A 107(2) . . ?
C57A C58A H58D 111.2 . . ?
C57A C58A H58E 108.0 . . ?
C57A C58A H58F 109.2 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57A C59A H59D 109.5 . . ?
C57A C59A H59E 109.5 . . ?
C57A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57A C60A H60D 109.5 . . ?
C57A C60A H60E 109.5 . . ?
C57A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C63 C66A C67A 105.4(16) . . ?
C63 C66A C68A 109.1(19) . . ?
C63 C66A C69A 109.7(18) . . ?
C67A C66A C69A 109.5(19) . . ?
C68A C66A C67A 114(2) . . ?
C68A C66A C69A 108.7(19) . . ?
C66A C67A H67D 109.5 . . ?
C66A C67A H67E 109.5 . . ?
C66A C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C66A C68A H68D 109.5 . . ?
C66A C68A H68E 109.5 . . ?
C66A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C66A C69A H69D 107.6 . . ?
C66A C69A H69E 107.5 . . ?
C66A C69A H69F 113.2 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.4 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.547 0.000 0.500 1062.2 318.2 ?
2 -0.298 0.500 0.000 1062.2 318.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_c
_audit_block_doi                 10.5517/ccdc.csd.cc24rr1q
_database_code_depnum_ccdc_archive 'CCDC 1989023'
loop_
_audit_author_name
_audit_author_address
'Yong Wang'
;Key Laboratory of Drug Synthesis and Optimization, Jingchu University of Technology
China
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H110 Fe2 N6 P4 Ru, 4(F6 P)'
_chemical_formula_sum            'C117 H140 F24 Fe2 N10 O3 P8 Ru'
_chemical_formula_weight         2650.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   28.530(6)
_cell_length_b                   26.984(5)
_cell_length_c                   34.406(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26487(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    69260
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0012
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'RIGAKU/MSC(2004),CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             10944
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.225
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            201480
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.047
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22648
_reflns_number_total             30180
_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       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.753
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         30180
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0841
_refine_ls_restrained_S_all      1.087
_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)+(0.1324P)²+29.1908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2445
_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 = P6-F8 = P6-F9 = P6-F10 = P6-F11 = P6-F12
 1.58 with sigma of 0.01
 F9-F10 = F8-F12 = F7-F11
 3.16 with sigma of 0.02
 F7-F10 = F7-F8 = F7-F9 = F7-F12 = F10-F8 = F10-F11 = F10-F12
 2.23 with sigma of 0.02
 F8-F11 = F8-F9
 2.23 with sigma of 0.02
 P6-F7A = P6-F8A = P6-F9A = P6-F10A = P6-F11A = P6-F12A
 1.58 with sigma of 0.01
 F7A-F10A = F8A-F11A = F9A-F12A
 3.16 with sigma of 0.02
 F7A-F11A = F7A-F9A = F7A-F8A = F7A-F12A = F11A-F9A = F11A-F10A
 2.23 with sigma of 0.02
 F11A-F12A = F9A-F10A = F9A-F8A
 2.23 with sigma of 0.02
 P5-F1A = P5-F2A = P5-F3A = P5-F4A = P5-F5 = P5-F6
 1.58 with sigma of 0.01
 F1A-F3A = F2A-F4A = F5-F6
 3.16 with sigma of 0.02
 F5-F1A = F5-F4A = F5-F3A = F5-F2A = F4A-F6 = F4A-F3A = F4A-F1A
 2.23 with sigma of 0.02
 F3A-F2A = F3A-F6
 2.23 with sigma of 0.02
3. Rigid bond restraints
 C57, C58, C54, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(F3) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A)
\\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F2) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 F7A, P6, F11, F8, F8A, F12A, F9, F11A, F9A, F10, F12, F10A, F7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) F1A(0.5) F2A(0.5) F3A(0.5)
 F4A(0.5) F7(0.5) F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5) F7A(0.5) F8A(0.5)
 F9A(0.5) F10A(0.5) F11A(0.5) F12A(0.5)
7.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C70(H70), C71(H71), C72(H72),
 C73(H73), C74(H74)
7.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C75(H75A,H75B), C76(H76A,H76B)
7.c Me refined with riding coordinates:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C)
7.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C43(H43), C44(H44), C46(H46), C47(H47), C52(H52), C53(H53),
  C55(H55), C56(H56), C61(H61), C62(H62), C64(H64), C65(H65), C78(H78),
 C79(H79), C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86), C87(H87),
  C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C96(H96),
 C97(H97), C98(H98), C99(H99), C100(H100)
;
_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 0.51390(2) 0.22527(2) 0.19640(2) 0.02816(10) Uani 1 1 d . . . . .
Fe1 Fe 0.43558(2) 0.35440(2) 0.11247(2) 0.03655(15) Uani 1 1 d . . . . .
Fe2 Fe 0.57137(2) 0.12282(2) 0.31027(2) 0.02941(14) Uani 1 1 d . . . . .
N1 N 0.46906(13) 0.30071(13) 0.13550(10) 0.0349(7) Uani 1 1 d . . . . .
N2 N 0.55573(12) 0.16040(12) 0.26555(10) 0.0323(7) Uani 1 1 d . . . . .
N3 N 0.57044(13) 0.27514(13) 0.20061(10) 0.0320(7) Uani 1 1 d . . . . .
N4 N 0.47581(12) 0.26627(13) 0.23822(10) 0.0321(7) Uani 1 1 d . . . . .
N5 N 0.45636(13) 0.17646(12) 0.19131(10) 0.0331(7) Uani 1 1 d . . . . .
N6 N 0.54978(12) 0.18463(13) 0.15363(10) 0.0333(7) Uani 1 1 d . . . . .
P1 P 0.49495(5) 0.38435(4) 0.07475(3) 0.0382(3) Uani 1 1 d . . . . .
P2 P 0.41151(6) 0.31889(5) 0.05564(4) 0.0574(4) Uani 1 1 d . . . . .
P3 P 0.61731(4) 0.18564(4) 0.33172(3) 0.0317(2) Uani 1 1 d . . . . .
P4 P 0.63968(4) 0.09291(4) 0.28573(3) 0.0333(2) Uani 1 1 d . . . . .
P5 P 0.28162(5) 0.27977(5) 0.19507(5) 0.0569(4) Uani 1 1 d D . . . .
P7 P 0.61985(6) 0.47156(5) -0.02822(4) 0.0538(3) Uani 1 1 d . . . . .
P8 P 0.52718(5) 0.46150(5) 0.26368(4) 0.0478(3) Uani 1 1 d . . . . .
F13 F 0.57672(17) 0.4363(2) -0.02334(17) 0.1171(19) Uani 1 1 d . U . . .
F14 F 0.6384(2) 0.43864(18) -0.06305(12) 0.1080(17) Uani 1 1 d . . . . .
F15 F 0.59215(18) 0.50194(18) -0.06145(15) 0.1098(17) Uani 1 1 d . . . . .
F16 F 0.66356(14) 0.50797(15) -0.03340(12) 0.0794(11) Uani 1 1 d . . . . .
F17 F 0.64821(17) 0.43827(17) 0.00097(13) 0.0987(14) Uani 1 1 d . . . . .
F18 F 0.5994(3) 0.5059(2) 0.00338(19) 0.154(3) Uani 1 1 d . . . . .
F19 F 0.56940(15) 0.46045(16) 0.29371(15) 0.0942(14) Uani 1 1 d . . . . .
F20 F 0.54073(15) 0.40998(13) 0.24632(14) 0.0877(13) Uani 1 1 d . . . . .
F21 F 0.55772(14) 0.48987(14) 0.23280(12) 0.0787(11) Uani 1 1 d . . . . .
F22 F 0.49464(15) 0.43533(15) 0.29542(11) 0.0762(10) Uani 1 1 d . . . . .
F23 F 0.51175(12) 0.51459(12) 0.28056(12) 0.0696(10) Uani 1 1 d . . . . .
F24 F 0.48250(13) 0.46370(12) 0.23513(11) 0.0675(9) Uani 1 1 d . . . . .
C1 C 0.48558(14) 0.27151(14) 0.15586(12) 0.0312(8) Uani 1 1 d . . . . .
C2 C 0.54111(14) 0.18305(14) 0.23906(11) 0.0297(8) Uani 1 1 d . . . . .
C3 C 0.39519(18) 0.36316(18) 0.16417(16) 0.0474(11) Uani 1 1 d . . . . .
H3 H 0.392183 0.338567 0.184975 0.057 Uiso 1 1 calc R . . . .
C4 C 0.36610(17) 0.36651(18) 0.13098(16) 0.0481(11) Uani 1 1 d . . . . .
H4 H 0.339139 0.345237 0.125216 0.058 Uiso 1 1 calc R . . . .
C5 C 0.38138(18) 0.40749(18) 0.10840(17) 0.0507(12) Uani 1 1 d . . . . .
H5 H 0.366890 0.419792 0.084444 0.061 Uiso 1 1 calc R . . . .
C6 C 0.41974(17) 0.42995(16) 0.12911(15) 0.0439(10) Uani 1 1 d . . . . .
H6 H 0.437107 0.459514 0.120964 0.053 Uiso 1 1 calc R . . . .
C7 C 0.42870(17) 0.40152(16) 0.16276(15) 0.0434(10) Uani 1 1 d . . . . .
H7 H 0.453035 0.408075 0.182196 0.052 Uiso 1 1 calc R . . . .
C8 C 0.4719(2) 0.39068(19) 0.02509(14) 0.0559(14) Uani 1 1 d . . . . .
H8A H 0.449194 0.417409 0.023803 0.067 Uiso 1 1 calc R . . . .
H8B H 0.497068 0.397688 0.006963 0.067 Uiso 1 1 calc R . . . .
C9 C 0.4484(3) 0.3408(2) 0.01524(14) 0.0636(16) Uani 1 1 d . . . . .
H9A H 0.472443 0.316272 0.009768 0.076 Uiso 1 1 calc R . . . .
H9B H 0.429352 0.344555 -0.007902 0.076 Uiso 1 1 calc R . . . .
C10 C 0.51944(16) 0.44414(16) 0.08887(12) 0.0372(9) Uani 1 1 d . . . . .
C11 C 0.51796(19) 0.48462(17) 0.06411(14) 0.0474(11) Uani 1 1 d . . . . .
H11 H 0.504937 0.481477 0.039456 0.057 Uiso 1 1 calc R . . . .
C12 C 0.5361(2) 0.53013(19) 0.07625(15) 0.0526(12) Uani 1 1 d . . . . .
H12 H 0.534441 0.557584 0.059962 0.063 Uiso 1 1 calc R . . . .
C13 C 0.55619(17) 0.53419(18) 0.11216(16) 0.0477(11) Uani 1 1 d . . . . .
H13 H 0.568777 0.564347 0.120043 0.057 Uiso 1 1 calc R . . . .
C14 C 0.55798(17) 0.49376(18) 0.13689(15) 0.0446(10) Uani 1 1 d . . . . .
H14 H 0.571849 0.496937 0.161226 0.054 Uiso 1 1 calc R . . . .
C15 C 0.53916(17) 0.44834(17) 0.12557(13) 0.0414(10) Uani 1 1 d . . . . .
H15 H 0.539808 0.421317 0.142340 0.050 Uiso 1 1 calc R . . . .
C16 C 0.54690(19) 0.34537(17) 0.06883(12) 0.0419(10) Uani 1 1 d . . . . .
C17 C 0.5909(2) 0.36739(19) 0.06315(14) 0.0506(12) Uani 1 1 d . . . . .
H17 H 0.593885 0.401698 0.063748 0.061 Uiso 1 1 calc R . . . .
C18 C 0.6298(2) 0.3379(2) 0.05663(17) 0.0593(14) Uani 1 1 d . . . . .
H18 H 0.659029 0.352648 0.053629 0.071 Uiso 1 1 calc R . . . .
C19 C 0.6258(2) 0.2869(2) 0.05453(17) 0.0643(16) Uani 1 1 d . . . . .
H19 H 0.652083 0.267452 0.049732 0.077 Uiso 1 1 calc R . . . .
C20 C 0.5829(3) 0.2653(2) 0.05955(16) 0.0640(17) Uani 1 1 d . . . . .
H20 H 0.580262 0.230959 0.058128 0.077 Uiso 1 1 calc R . . . .
C21 C 0.5435(2) 0.29357(19) 0.06670(14) 0.0506(12) Uani 1 1 d . . . . .
H21 H 0.514565 0.278231 0.070111 0.061 Uiso 1 1 calc R . . . .
C22 C 0.4136(3) 0.2512(2) 0.05455(19) 0.072(2) Uani 1 1 d . . . . .
C23 C 0.4044(3) 0.2240(2) 0.0872(2) 0.0714(19) Uani 1 1 d . . . . .
H23 H 0.398556 0.239742 0.110736 0.086 Uiso 1 1 calc R . . . .
C24 C 0.4039(3) 0.1716(2) 0.0846(3) 0.091(3) Uani 1 1 d . . . . .
H24 H 0.398582 0.153399 0.107152 0.109 Uiso 1 1 calc R . . . .
C25 C 0.4105(4) 0.1480(3) 0.0522(3) 0.123(3) Uani 1 1 d . U . . .
H25 H 0.405219 0.113994 0.050914 0.148 Uiso 1 1 calc R . . . .
C26 C 0.4259(5) 0.1745(4) 0.0186(4) 0.146(4) Uani 1 1 d . U . . .
H26 H 0.436270 0.157647 -0.003330 0.175 Uiso 1 1 calc R . . . .
C27 C 0.4252(4) 0.2273(3) 0.0195(3) 0.116(3) Uani 1 1 d . U . . .
H27 H 0.432189 0.245543 -0.002693 0.140 Uiso 1 1 calc R . . . .
C28 C 0.3505(3) 0.3325(2) 0.0419(2) 0.078(2) Uani 1 1 d . . . . .
C29 C 0.3137(3) 0.3044(3) 0.0583(3) 0.091(2) Uani 1 1 d . U . . .
H29 H 0.320374 0.278027 0.074785 0.109 Uiso 1 1 calc R . . . .
C30 C 0.2675(3) 0.3164(4) 0.0497(3) 0.115(3) Uani 1 1 d . U . . .
H30 H 0.243058 0.298489 0.060816 0.137 Uiso 1 1 calc R . . . .
C31 C 0.2584(4) 0.3545(4) 0.0250(4) 0.132(4) Uani 1 1 d . U . . .
H31 H 0.227416 0.361821 0.018819 0.158 Uiso 1 1 calc R . . . .
C32 C 0.2937(4) 0.3827(4) 0.0088(3) 0.116(3) Uani 1 1 d . U . . .
H32 H 0.286088 0.408761 -0.007727 0.140 Uiso 1 1 calc R . . . .
C33 C 0.3416(3) 0.3725(3) 0.0168(2) 0.094(3) Uani 1 1 d . U . . .
H33 H 0.365667 0.391280 0.006135 0.112 Uiso 1 1 calc R . . . .
C34 C 0.58750(15) 0.29124(15) 0.23500(12) 0.0341(8) Uani 1 1 d . . . . .
H34 H 0.575332 0.277385 0.257597 0.041 Uiso 1 1 calc R . . . .
C35 C 0.62157(16) 0.32665(16) 0.23868(13) 0.0386(9) Uani 1 1 d . . . . .
H35 H 0.631632 0.335947 0.263333 0.046 Uiso 1 1 calc R . . . .
C36 C 0.64143(15) 0.34900(16) 0.20605(14) 0.0382(9) Uani 1 1 d . . . . .
C37 C 0.62491(17) 0.33156(19) 0.17062(14) 0.0451(11) Uani 1 1 d . . . . .
H37 H 0.637319 0.344345 0.147727 0.054 Uiso 1 1 calc R . . . .
C38 C 0.59065(16) 0.29585(17) 0.16864(12) 0.0386(9) Uani 1 1 d . . . . .
H38 H 0.580774 0.285304 0.144243 0.046 Uiso 1 1 calc R . . . .
C39 C 0.67750(17) 0.39088(17) 0.20820(17) 0.0481(11) Uani 1 1 d . . . . .
C40 C 0.6570(2) 0.4372(2) 0.1883(2) 0.0650(16) Uani 1 1 d . . . . .
H40A H 0.629001 0.447322 0.201570 0.097 Uiso 1 1 calc R . . . .
H40B H 0.679564 0.463605 0.189117 0.097 Uiso 1 1 calc R . . . .
H40C H 0.649665 0.429650 0.161690 0.097 Uiso 1 1 calc R . . . .
C41 C 0.6895(2) 0.4051(2) 0.2500(2) 0.0710(18) Uani 1 1 d . . . . .
H41A H 0.661517 0.415226 0.263333 0.107 Uiso 1 1 calc R . . . .
H41B H 0.702983 0.377107 0.263124 0.107 Uiso 1 1 calc R . . . .
H41C H 0.711593 0.431967 0.249936 0.107 Uiso 1 1 calc R . . . .
C42 C 0.72187(19) 0.3749(2) 0.1871(2) 0.0678(17) Uani 1 1 d . . . . .
H42A H 0.714320 0.365917 0.160870 0.102 Uiso 1 1 calc R . . . .
H42B H 0.743943 0.401710 0.187037 0.102 Uiso 1 1 calc R . . . .
H42C H 0.735334 0.346850 0.200225 0.102 Uiso 1 1 calc R . . . .
C43 C 0.47361(15) 0.31562(15) 0.23724(12) 0.0350(8) Uani 1 1 d . . . . .
H43 H 0.493783 0.332352 0.220545 0.042 Uiso 1 1 calc R . . . .
C44 C 0.44309(16) 0.34334(15) 0.25961(12) 0.0358(9) Uani 1 1 d . . . . .
H44 H 0.443425 0.377706 0.257548 0.043 Uiso 1 1 calc R . . . .
C45 C 0.41215(15) 0.32101(16) 0.28492(12) 0.0341(8) Uani 1 1 d . . . . .
C46 C 0.41581(16) 0.26968(16) 0.28760(13) 0.0379(9) Uani 1 1 d . . . . .
H46 H 0.396905 0.252486 0.305010 0.046 Uiso 1 1 calc R . . . .
C47 C 0.44751(15) 0.24389(15) 0.26446(12) 0.0358(9) Uani 1 1 d . . . . .
H47 H 0.449340 0.209647 0.267156 0.043 Uiso 1 1 calc R . . . .
C48 C 0.37780(18) 0.35115(17) 0.30961(14) 0.0427(10) Uani 1 1 d . . . . .
C49 C 0.4049(2) 0.3749(2) 0.34316(17) 0.0636(15) Uani 1 1 d . . . . .
H49A H 0.429896 0.394900 0.332910 0.095 Uiso 1 1 calc R . . . .
H49B H 0.384160 0.395338 0.358163 0.095 Uiso 1 1 calc R . . . .
H49C H 0.417807 0.349435 0.359446 0.095 Uiso 1 1 calc R . . . .
C50 C 0.3560(2) 0.3924(2) 0.28360(19) 0.0608(15) Uani 1 1 d . . . . .
H50A H 0.380504 0.413024 0.273429 0.091 Uiso 1 1 calc R . . . .
H50B H 0.339159 0.377382 0.262503 0.091 Uiso 1 1 calc R . . . .
H50C H 0.334905 0.412136 0.298845 0.091 Uiso 1 1 calc R . . . .
C51 C 0.33778(19) 0.3191(2) 0.32526(18) 0.0566(13) Uani 1 1 d . . . . .
H51A H 0.317021 0.339173 0.340544 0.085 Uiso 1 1 calc R . . . .
H51B H 0.320784 0.304868 0.303904 0.085 Uiso 1 1 calc R . . . .
H51C H 0.350429 0.293053 0.341133 0.085 Uiso 1 1 calc R . . . .
C52 C 0.46142(17) 0.12677(16) 0.19044(14) 0.0409(10) Uani 1 1 d . . . . .
H52 H 0.491448 0.113569 0.192367 0.049 Uiso 1 1 calc R . . . .
C53 C 0.42402(18) 0.09462(17) 0.18683(18) 0.0504(12) Uani 1 1 d . . . . .
H53 H 0.429304 0.060620 0.186366 0.061 Uiso 1 1 calc R . . . .
C54 C 0.3782(2) 0.1128(3) 0.1838(3) 0.0803(19) Uani 1 1 d . U . . .
C55 C 0.37375(19) 0.16326(19) 0.1862(2) 0.0633(16) Uani 1 1 d . . . . .
H55 H 0.344000 0.177326 0.185512 0.076 Uiso 1 1 calc R . . . .
C56 C 0.41246(17) 0.19367(16) 0.18945(14) 0.0418(10) Uani 1 1 d . . . . .
H56 H 0.407781 0.227757 0.190410 0.050 Uiso 1 1 calc R . . . .
C57 C 0.3355(3) 0.0787(3) 0.1759(3) 0.0919(18) Uani 1 1 d . U . . .
C58 C 0.3480(3) 0.0277(3) 0.1667(3) 0.104(2) Uani 1 1 d . U . . .
H58A H 0.367602 0.027149 0.143983 0.155 Uiso 1 1 calc R . . . .
H58B H 0.364679 0.013358 0.188179 0.155 Uiso 1 1 calc R . . . .
H58C H 0.320080 0.008853 0.161798 0.155 Uiso 1 1 calc R . . . .
C59 C 0.3062(5) 0.0807(6) 0.2098(4) 0.184(6) Uani 1 1 d . U . . .
H59A H 0.298326 0.114517 0.215334 0.277 Uiso 1 1 calc R . . . .
H59B H 0.277992 0.062138 0.205125 0.277 Uiso 1 1 calc R . . . .
H59C H 0.322591 0.066643 0.231506 0.277 Uiso 1 1 calc R . . . .
C60 C 0.3056(3) 0.1006(4) 0.1416(4) 0.128(4) Uani 1 1 d . . . . .
H60A H 0.323776 0.100077 0.118085 0.191 Uiso 1 1 calc R . . . .
H60B H 0.277828 0.080989 0.138094 0.191 Uiso 1 1 calc R . . . .
H60C H 0.296921 0.134118 0.147537 0.191 Uiso 1 1 calc R . . . .
C61 C 0.59502(17) 0.17140(17) 0.15766(13) 0.0411(10) Uani 1 1 d . . . . .
H61 H 0.610319 0.179888 0.180586 0.049 Uiso 1 1 calc R . . . .
C62 C 0.6200(2) 0.1459(2) 0.12968(16) 0.0526(12) Uani 1 1 d . . . . .
H62 H 0.651419 0.138586 0.133898 0.063 Uiso 1 1 calc R . . . .
C63 C 0.5986(2) 0.13111(19) 0.09523(15) 0.0527(13) Uani 1 1 d . . . . .
C64 C 0.5518(2) 0.14360(18) 0.09134(14) 0.0501(12) Uani 1 1 d . . . . .
H64 H 0.535564 0.134108 0.069120 0.060 Uiso 1 1 calc R . . . .
C65 C 0.52852(18) 0.17040(17) 0.12048(12) 0.0420(10) Uani 1 1 d . . . . .
H65 H 0.497193 0.178668 0.116767 0.050 Uiso 1 1 calc R . . . .
C66 C 0.6255(3) 0.1039(2) 0.06267(18) 0.074(2) Uani 1 1 d . . . . .
C67 C 0.6000(3) 0.0543(3) 0.0551(3) 0.099(3) Uani 1 1 d . . . . .
H67A H 0.568076 0.060798 0.047807 0.148 Uiso 1 1 calc R . . . .
H67B H 0.615484 0.036791 0.034533 0.148 Uiso 1 1 calc R . . . .
H67C H 0.600478 0.034590 0.078331 0.148 Uiso 1 1 calc R . . . .
C68 C 0.6759(3) 0.0926(3) 0.0742(2) 0.083(2) Uani 1 1 d . . . . .
H68A H 0.676107 0.071930 0.096918 0.125 Uiso 1 1 calc R . . . .
H68B H 0.691384 0.075694 0.053249 0.125 Uiso 1 1 calc R . . . .
H68C H 0.692084 0.122996 0.079698 0.125 Uiso 1 1 calc R . . . .
C69 C 0.6258(3) 0.1368(3) 0.0264(2) 0.099(3) Uani 1 1 d . U . . .
H69A H 0.594087 0.144150 0.018963 0.148 Uiso 1 1 calc R . . . .
H69B H 0.642020 0.167138 0.032049 0.148 Uiso 1 1 calc R . . . .
H69C H 0.641319 0.119836 0.005601 0.148 Uiso 1 1 calc R . . . .
C70 C 0.50049(16) 0.11474(17) 0.32964(14) 0.0407(10) Uani 1 1 d . . . . .
H70 H 0.474622 0.137522 0.323994 0.049 Uiso 1 1 calc R . . . .
C71 C 0.51283(16) 0.07256(18) 0.30755(13) 0.0410(10) Uani 1 1 d . . . . .
H71 H 0.497174 0.061306 0.283777 0.049 Uiso 1 1 calc R . . . .
C72 C 0.55160(17) 0.04994(16) 0.32511(14) 0.0423(10) Uani 1 1 d . . . . .
H72 H 0.567030 0.019516 0.316256 0.051 Uiso 1 1 calc R . . . .
C73 C 0.56375(17) 0.07801(19) 0.35931(14) 0.0452(11) Uani 1 1 d . . . . .
H73 H 0.588031 0.069837 0.378409 0.054 Uiso 1 1 calc R . . . .
C74 C 0.53080(17) 0.11765(18) 0.36152(13) 0.0417(10) Uani 1 1 d . . . . .
H74 H 0.529402 0.142624 0.382163 0.050 Uiso 1 1 calc R . . . .
C75 C 0.66098(16) 0.19263(15) 0.29337(13) 0.0365(9) Uani 1 1 d . . . . .
H75A H 0.646068 0.204253 0.269731 0.044 Uiso 1 1 calc R . . . .
H75B H 0.684346 0.216810 0.301109 0.044 Uiso 1 1 calc R . . . .
C76 C 0.68446(16) 0.14224(15) 0.28608(14) 0.0387(9) Uani 1 1 d . . . . .
H76A H 0.707285 0.135659 0.306329 0.046 Uiso 1 1 calc R . . . .
H76B H 0.700730 0.142831 0.261329 0.046 Uiso 1 1 calc R . . . .
C77 C 0.58945(17) 0.24612(15) 0.33607(11) 0.0357(9) Uani 1 1 d . . . . .
C78 C 0.6180(2) 0.28779(18) 0.33954(16) 0.0516(12) Uani 1 1 d . . . . .
H78 H 0.650375 0.284315 0.340318 0.062 Uiso 1 1 calc R . . . .
C79 C 0.5980(2) 0.33410(19) 0.34181(16) 0.0599(15) Uani 1 1 d . . . . .
H79 H 0.617002 0.361977 0.343882 0.072 Uiso 1 1 calc R . . . .
C80 C 0.5493(2) 0.3395(2) 0.34102(16) 0.0599(15) Uani 1 1 d . . . . .
H80 H 0.535908 0.370827 0.342441 0.072 Uiso 1 1 calc R . . . .
C81 C 0.5212(2) 0.2982(2) 0.33814(16) 0.0582(14) Uani 1 1 d . . . . .
H81 H 0.488792 0.301513 0.337833 0.070 Uiso 1 1 calc R . . . .
C82 C 0.54145(18) 0.25175(19) 0.33570(14) 0.0466(11) Uani 1 1 d . . . . .
H82 H 0.522385 0.223906 0.333788 0.056 Uiso 1 1 calc R . . . .
C83 C 0.64972(18) 0.18109(15) 0.37748(14) 0.0426(10) Uani 1 1 d . . . . .
C84 C 0.6975(2) 0.1867(2) 0.37969(19) 0.0618(15) Uani 1 1 d . . . . .
H84 H 0.714731 0.191845 0.357111 0.074 Uiso 1 1 calc R . . . .
C85 C 0.7207(3) 0.1849(3) 0.4161(3) 0.087(2) Uani 1 1 d . . . . .
H85 H 0.753184 0.187643 0.417547 0.105 Uiso 1 1 calc R . . . .
C86 C 0.6945(3) 0.1789(3) 0.4488(2) 0.089(2) Uani 1 1 d . U . . .
H86 H 0.709308 0.178484 0.472891 0.107 Uiso 1 1 calc R . . . .
C87 C 0.6475(3) 0.1736(3) 0.44705(19) 0.094(3) Uani 1 1 d . U . . .
H87 H 0.630416 0.169493 0.469859 0.112 Uiso 1 1 calc R . . . .
C88 C 0.6244(3) 0.1743(3) 0.41173(16) 0.082(2) Uani 1 1 d . . . . .
H88 H 0.592072 0.170154 0.410806 0.099 Uiso 1 1 calc R . . . .
C89 C 0.66733(16) 0.04137(16) 0.31176(14) 0.0383(9) Uani 1 1 d . . . . .
C90 C 0.68048(16) 0.04796(17) 0.35056(14) 0.0416(10) Uani 1 1 d . . . . .
H90 H 0.675196 0.078148 0.362833 0.050 Uiso 1 1 calc R . . . .
C91 C 0.70141(18) 0.0094(2) 0.37065(16) 0.0515(12) Uani 1 1 d . . . . .
H91 H 0.709668 0.013601 0.396593 0.062 Uiso 1 1 calc R . . . .
C92 C 0.71012(19) -0.03540(19) 0.35240(19) 0.0558(14) Uani 1 1 d . . . . .
H92 H 0.725208 -0.060738 0.365788 0.067 Uiso 1 1 calc R . . . .
C93 C 0.6964(2) -0.04242(18) 0.31444(18) 0.0537(13) Uani 1 1 d . . . . .
H93 H 0.701957 -0.072737 0.302417 0.064 Uiso 1 1 calc R . . . .
C94 C 0.67454(18) -0.00474(17) 0.29394(16) 0.0453(10) Uani 1 1 d . . . . .
H94 H 0.664686 -0.010008 0.268505 0.054 Uiso 1 1 calc R . . . .
C95 C 0.63525(18) 0.07020(16) 0.23634(13) 0.0430(10) Uani 1 1 d . . . . .
C96 C 0.5942(2) 0.05204(18) 0.22156(14) 0.0469(11) Uani 1 1 d . . . . .
H96 H 0.566594 0.056471 0.235465 0.056 Uiso 1 1 calc R . . . .
C97 C 0.5929(3) 0.0272(2) 0.18643(15) 0.0602(15) Uani 1 1 d . . . . .
H97 H 0.564477 0.015683 0.176692 0.072 Uiso 1 1 calc R . . . .
C98 C 0.6342(3) 0.0196(2) 0.16562(16) 0.0683(18) Uani 1 1 d . . . . .
H98 H 0.633745 0.001775 0.142474 0.082 Uiso 1 1 calc R . . . .
C99 C 0.6746(3) 0.0380(2) 0.17922(18) 0.0673(17) Uani 1 1 d . . . . .
H99 H 0.701818 0.034186 0.164681 0.081 Uiso 1 1 calc R . . . .
C100 C 0.6766(2) 0.0625(2) 0.21425(16) 0.0547(13) Uani 1 1 d . . . . .
H100 H 0.705237 0.074105 0.223480 0.066 Uiso 1 1 calc R . . . .
F5 F 0.29114(14) 0.33739(11) 0.19255(15) 0.0903(14) Uani 1 1 d D . . . .
F6 F 0.27207(11) 0.22138(11) 0.19796(11) 0.0658(10) Uani 1 1 d D . . . .
F1 F 0.2602(4) 0.2874(3) 0.2389(3) 0.077(2) Uani 0.5 1 d . U P A 1
F2 F 0.2312(4) 0.2896(4) 0.1828(3) 0.079(3) Uani 0.5 1 d . U P A 1
F3 F 0.3330(2) 0.2723(3) 0.2141(3) 0.075(3) Uani 0.5 1 d . U P A 1
F4 F 0.3037(7) 0.2705(7) 0.1546(5) 0.115(7) Uani 0.5 1 d . . P A 1
F1A F 0.2413(3) 0.2832(3) 0.1621(3) 0.071(2) Uani 0.5 1 d D . P A 2
F2A F 0.2393(3) 0.2892(4) 0.2226(3) 0.099(4) Uani 0.5 1 d D U P A 2
F3A F 0.3184(4) 0.2748(4) 0.2283(3) 0.114(5) Uani 0.5 1 d D U P A 2
F4A F 0.3192(4) 0.2703(5) 0.1626(4) 0.085(5) Uani 0.5 1 d D U P A 2
P6 P 0.41051(6) 0.19546(7) 0.40065(4) 0.0635(4) Uani 1 1 d D U . . .
F7 F 0.4010(3) 0.1536(3) 0.3667(2) 0.0833(19) Uani 0.5 1 d D U P B 1
F8 F 0.4449(3) 0.2199(3) 0.3725(2) 0.087(2) Uani 0.5 1 d D U P B 1
F9 F 0.3668(3) 0.2229(4) 0.3832(4) 0.081(2) Uani 0.5 1 d D U P B 1
F10 F 0.4503(3) 0.1578(3) 0.4161(2) 0.0780(18) Uani 0.5 1 d D U P B 1
F11 F 0.4177(4) 0.2281(4) 0.4366(2) 0.097(2) Uani 0.5 1 d D U P B 1
F12 F 0.3759(3) 0.1669(4) 0.4307(2) 0.101(2) Uani 0.5 1 d D U P B 1
F7A F 0.4065(4) 0.1413(2) 0.4051(3) 0.125(3) Uani 0.5 1 d D U P B 2
F8A F 0.3924(3) 0.2094(4) 0.4420(2) 0.0792(16) Uani 0.5 1 d D U P B 2
F9A F 0.4632(3) 0.1957(5) 0.4182(3) 0.124(3) Uani 0.5 1 d D U P B 2
F10A F 0.4181(4) 0.2558(2) 0.3955(3) 0.107(2) Uani 0.5 1 d D U P B 2
F11A F 0.4337(3) 0.1940(4) 0.3583(2) 0.0916(17) Uani 0.5 1 d D U P B 2
F12A F 0.3608(3) 0.2059(5) 0.3841(5) 0.098(3) Uani 0.5 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
Ru1 N3 2.106(4) . ?
Ru1 N4 2.115(3) . ?
Ru1 N5 2.112(3) . ?
Ru1 N6 2.102(3) . ?
Ru1 C1 2.038(4) . ?
Ru1 C2 2.014(4) . ?
Fe1 N1 1.908(4) . ?
Fe1 P1 2.2819(14) . ?
Fe1 P2 2.2832(15) . ?
Fe1 C3 2.132(5) . ?
Fe1 C4 2.107(5) . ?
Fe1 C5 2.112(5) . ?
Fe1 C6 2.165(4) . ?
Fe1 C7 2.156(5) . ?
Fe2 N2 1.896(3) . ?
Fe2 P3 2.2662(12) . ?
Fe2 P4 2.2722(13) . ?
Fe2 C70 2.140(5) . ?
Fe2 C71 2.154(4) . ?
Fe2 C72 2.109(4) . ?
Fe2 C73 2.087(4) . ?
Fe2 C74 2.114(4) . ?
N1 C1 1.155(5) . ?
N2 C2 1.174(5) . ?
N3 C34 1.351(5) . ?
N3 C38 1.362(5) . ?
N4 C43 1.334(5) . ?
N4 C47 1.353(5) . ?
N5 C52 1.349(5) . ?
N5 C56 1.337(6) . ?
N6 C61 1.346(6) . ?
N6 C65 1.348(6) . ?
P1 C8 1.839(5) . ?
P1 C10 1.824(5) . ?
P1 C16 1.829(5) . ?
P2 C9 1.841(7) . ?
P2 C22 1.827(6) . ?
P2 C28 1.842(7) . ?
P3 C75 1.825(5) . ?
P3 C77 1.821(4) . ?
P3 C83 1.830(5) . ?
P4 C76 1.845(4) . ?
P4 C89 1.833(4) . ?
P4 C95 1.811(5) . ?
P5 F5 1.581(3) . ?
P5 F6 1.602(3) . ?
P5 F1 1.641(8) . ?
P5 F2 1.523(10) . ?
P5 F3 1.618(7) . ?
P5 F4 1.549(16) . ?
P5 F1A 1.618(6) . ?
P5 F2A 1.557(7) . ?
P5 F3A 1.559(7) . ?
P5 F4A 1.569(7) . ?
P7 F13 1.564(5) . ?
P7 F14 1.583(5) . ?
P7 F15 1.614(4) . ?
P7 F16 1.598(4) . ?
P7 F17 1.572(4) . ?
P7 F18 1.544(5) . ?
P8 F19 1.587(4) . ?
P8 F20 1.562(4) . ?
P8 F21 1.573(4) . ?
P8 F22 1.598(4) . ?
P8 F23 1.607(3) . ?
P8 F24 1.610(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.414(7) . ?
C3 C7 1.410(7) . ?
C4 H4 0.9800 . ?
C4 C5 1.420(7) . ?
C5 H5 0.9800 . ?
C5 C6 1.440(7) . ?
C6 H6 0.9800 . ?
C6 C7 1.412(7) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.542(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.386(6) . ?
C10 C15 1.387(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.402(8) . ?
C16 C21 1.403(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(9) . ?
C22 C27 1.408(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.417(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.298(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.430(16) . ?
C26 H26 0.9300 . ?
C26 C27 1.425(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.413(11) . ?
C28 C33 1.404(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.361(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(15) . ?
C32 H32 0.9300 . ?
C32 C33 1.419(11) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.369(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(6) . ?
C36 C37 1.389(7) . ?
C36 C39 1.530(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.542(7) . ?
C39 C41 1.529(9) . ?
C39 C42 1.521(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.382(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(6) . ?
C45 C46 1.392(6) . ?
C45 C48 1.531(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.392(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.531(8) . ?
C48 C50 1.557(7) . ?
C48 C51 1.531(7) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C53 1.381(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.399(8) . ?
C54 C55 1.370(8) . ?
C54 C57 1.553(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.380(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.457(12) . ?
C57 C59 1.436(15) . ?
C57 C60 1.573(13) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9300 . ?
C61 C62 1.381(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.392(8) . ?
C63 C64 1.383(8) . ?
C63 C66 1.544(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.403(7) . ?
C65 H65 0.9300 . ?
C66 C67 1.545(11) . ?
C66 C68 1.524(11) . ?
C66 C69 1.531(10) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70 0.9800 . ?
C70 C71 1.413(7) . ?
C70 C74 1.399(7) . ?
C71 H71 0.9800 . ?
C71 C72 1.400(7) . ?
C72 H72 0.9800 . ?
C72 C73 1.442(7) . ?
C73 H73 0.9800 . ?
C73 C74 1.426(7) . ?
C74 H74 0.9800 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.536(6) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.393(7) . ?
C77 C82 1.378(7) . ?
C78 H78 0.9300 . ?
C78 C79 1.376(7) . ?
C79 H79 0.9300 . ?
C79 C80 1.397(9) . ?
C80 H80 0.9300 . ?
C80 C81 1.375(9) . ?
C81 H81 0.9300 . ?
C81 C82 1.382(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.373(8) . ?
C83 C88 1.394(8) . ?
C84 H84 0.9300 . ?
C84 C85 1.418(8) . ?
C85 H85 0.9300 . ?
C85 C86 1.362(12) . ?
C86 H86 0.9300 . ?
C86 C87 1.351(12) . ?
C87 H87 0.9300 . ?
C87 C88 1.382(8) . ?
C88 H88 0.9300 . ?
C89 C90 1.398(7) . ?
C89 C94 1.402(6) . ?
C90 H90 0.9300 . ?
C90 C91 1.385(7) . ?
C91 H91 0.9300 . ?
C91 C92 1.385(8) . ?
C92 H92 0.9300 . ?
C92 C93 1.376(8) . ?
C93 H93 0.9300 . ?
C93 C94 1.386(7) . ?
C94 H94 0.9300 . ?
C95 C96 1.367(7) . ?
C95 C100 1.419(7) . ?
C96 H96 0.9300 . ?
C96 C97 1.382(7) . ?
C97 H97 0.9300 . ?
C97 C98 1.395(9) . ?
C98 H98 0.9300 . ?
C98 C99 1.339(10) . ?
C99 H99 0.9300 . ?
C99 C100 1.376(8) . ?
C100 H100 0.9300 . ?
P6 F7 1.647(6) . ?
P6 F8 1.527(6) . ?
P6 F9 1.569(6) . ?
P6 F10 1.614(6) . ?
P6 F11 1.532(6) . ?
P6 F12 1.625(6) . ?
P6 F7A 1.475(6) . ?
P6 F8A 1.559(6) . ?
P6 F9A 1.620(6) . ?
P6 F10A 1.651(7) . ?
P6 F11A 1.601(6) . ?
P6 F12A 1.553(7) . ?

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
N3 Ru1 N4 90.72(13) . . ?
N3 Ru1 N5 178.64(13) . . ?
N5 Ru1 N4 89.04(14) . . ?
N6 Ru1 N3 90.49(14) . . ?
N6 Ru1 N4 178.09(13) . . ?
N6 Ru1 N5 89.72(14) . . ?
C1 Ru1 N3 87.68(14) . . ?
C1 Ru1 N4 86.66(15) . . ?
C1 Ru1 N5 90.97(15) . . ?
C1 Ru1 N6 91.90(15) . . ?
C2 Ru1 N3 90.93(14) . . ?
C2 Ru1 N4 89.90(14) . . ?
C2 Ru1 N5 90.41(14) . . ?
C2 Ru1 N6 91.56(14) . . ?
C2 Ru1 C1 176.27(15) . . ?
N1 Fe1 P1 97.67(12) . . ?
N1 Fe1 P2 100.81(11) . . ?
N1 Fe1 C3 90.48(17) . . ?
N1 Fe1 C4 117.60(17) . . ?
N1 Fe1 C5 155.38(19) . . ?
N1 Fe1 C6 135.21(17) . . ?
N1 Fe1 C7 99.21(16) . . ?
P1 Fe1 P2 83.39(6) . . ?
C3 Fe1 P1 146.74(15) . . ?
C3 Fe1 P2 126.75(15) . . ?
C3 Fe1 C6 64.04(19) . . ?
C3 Fe1 C7 38.38(19) . . ?
C4 Fe1 P1 144.60(13) . . ?
C4 Fe1 P2 92.35(16) . . ?
C4 Fe1 C3 39.0(2) . . ?
C4 Fe1 C5 39.33(19) . . ?
C4 Fe1 C6 65.03(19) . . ?
C4 Fe1 C7 65.2(2) . . ?
C5 Fe1 P1 105.39(15) . . ?
C5 Fe1 P2 90.44(16) . . ?
C5 Fe1 C3 65.5(2) . . ?
C5 Fe1 C6 39.31(19) . . ?
C5 Fe1 C7 65.6(2) . . ?
C6 Fe1 P1 88.38(14) . . ?
C6 Fe1 P2 123.98(14) . . ?
C7 Fe1 P1 108.37(14) . . ?
C7 Fe1 P2 155.14(14) . . ?
C7 Fe1 C6 38.15(18) . . ?
N2 Fe2 P3 90.02(11) . . ?
N2 Fe2 P4 95.18(11) . . ?
N2 Fe2 C70 94.86(17) . . ?
N2 Fe2 C71 96.83(16) . . ?
N2 Fe2 C72 129.22(17) . . ?
N2 Fe2 C73 160.28(18) . . ?
N2 Fe2 C74 125.69(18) . . ?
P3 Fe2 P4 83.73(5) . . ?
C70 Fe2 P3 121.41(13) . . ?
C70 Fe2 P4 152.86(13) . . ?
C70 Fe2 C71 38.43(18) . . ?
C71 Fe2 P3 159.03(14) . . ?
C71 Fe2 P4 115.17(14) . . ?
C72 Fe2 P3 140.67(14) . . ?
C72 Fe2 P4 89.32(14) . . ?
C72 Fe2 C70 64.97(19) . . ?
C72 Fe2 C71 38.35(19) . . ?
C72 Fe2 C74 65.79(19) . . ?
C73 Fe2 P3 103.32(15) . . ?
C73 Fe2 P4 100.60(15) . . ?
C73 Fe2 C70 65.85(19) . . ?
C73 Fe2 C71 65.77(18) . . ?
C73 Fe2 C72 40.19(19) . . ?
C73 Fe2 C74 39.68(19) . . ?
C74 Fe2 P3 95.42(13) . . ?
C74 Fe2 P4 139.13(14) . . ?
C74 Fe2 C70 38.39(18) . . ?
C74 Fe2 C71 64.54(18) . . ?
C1 N1 Fe1 167.0(4) . . ?
C2 N2 Fe2 172.8(3) . . ?
C34 N3 Ru1 122.8(3) . . ?
C34 N3 C38 115.0(4) . . ?
C38 N3 Ru1 122.1(3) . . ?
C43 N4 Ru1 121.9(3) . . ?
C43 N4 C47 115.8(4) . . ?
C47 N4 Ru1 121.8(3) . . ?
C52 N5 Ru1 122.6(3) . . ?
C56 N5 Ru1 121.0(3) . . ?
C56 N5 C52 116.4(4) . . ?
C61 N6 Ru1 122.2(3) . . ?
C61 N6 C65 116.3(4) . . ?
C65 N6 Ru1 121.5(3) . . ?
C8 P1 Fe1 107.2(2) . . ?
C10 P1 Fe1 116.49(15) . . ?
C10 P1 C8 107.6(2) . . ?
C10 P1 C16 103.2(2) . . ?
C16 P1 Fe1 117.46(15) . . ?
C16 P1 C8 103.9(3) . . ?
C9 P2 Fe1 109.87(17) . . ?
C9 P2 C28 106.4(3) . . ?
C22 P2 Fe1 115.28(19) . . ?
C22 P2 C9 106.6(3) . . ?
C22 P2 C28 103.0(3) . . ?
C28 P2 Fe1 114.9(3) . . ?
C75 P3 Fe2 103.69(14) . . ?
C75 P3 C83 106.5(2) . . ?
C77 P3 Fe2 116.40(16) . . ?
C77 P3 C75 105.35(19) . . ?
C77 P3 C83 102.1(2) . . ?
C83 P3 Fe2 121.49(14) . . ?
C76 P4 Fe2 109.58(15) . . ?
C89 P4 Fe2 117.20(15) . . ?
C89 P4 C76 104.3(2) . . ?
C95 P4 Fe2 114.15(17) . . ?
C95 P4 C76 107.4(2) . . ?
C95 P4 C89 103.4(2) . . ?
F5 P5 F6 179.6(3) . . ?
F5 P5 F1 89.5(3) . . ?
F5 P5 F3 89.4(3) . . ?
F5 P5 F1A 91.5(3) . . ?
F6 P5 F1 90.1(3) . . ?
F6 P5 F3 90.4(3) . . ?
F6 P5 F1A 88.8(3) . . ?
F2 P5 F5 88.6(4) . . ?
F2 P5 F6 91.6(4) . . ?
F2 P5 F1 83.2(5) . . ?
F2 P5 F3 171.9(6) . . ?
F2 P5 F4 99.4(9) . . ?
F3 P5 F1 88.9(6) . . ?
F4 P5 F5 92.2(7) . . ?
F4 P5 F6 88.1(7) . . ?
F4 P5 F1 176.9(9) . . ?
F4 P5 F3 88.5(9) . . ?
F2A P5 F5 90.3(4) . . ?
F2A P5 F6 89.5(4) . . ?
F2A P5 F1A 82.3(6) . . ?
F2A P5 F3A 95.1(6) . . ?
F2A P5 F4A 172.1(7) . . ?
F3A P5 F5 90.5(5) . . ?
F3A P5 F6 89.1(5) . . ?
F3A P5 F1A 176.7(6) . . ?
F3A P5 F4A 92.7(7) . . ?
F4A P5 F5 90.2(5) . . ?
F4A P5 F6 90.0(5) . . ?
F4A P5 F1A 89.8(6) . . ?
F13 P7 F14 90.2(3) . . ?
F13 P7 F15 90.0(3) . . ?
F13 P7 F16 179.4(3) . . ?
F13 P7 F17 89.4(3) . . ?
F14 P7 F15 85.0(3) . . ?
F14 P7 F16 90.0(3) . . ?
F16 P7 F15 89.5(2) . . ?
F17 P7 F14 89.5(3) . . ?
F17 P7 F15 174.4(3) . . ?
F17 P7 F16 91.2(2) . . ?
F18 P7 F13 89.6(4) . . ?
F18 P7 F14 175.5(4) . . ?
F18 P7 F15 90.5(4) . . ?
F18 P7 F16 90.2(3) . . ?
F18 P7 F17 95.0(4) . . ?
F19 P8 F22 89.3(2) . . ?
F19 P8 F23 89.3(2) . . ?
F19 P8 F24 176.8(3) . . ?
F20 P8 F19 92.6(3) . . ?
F20 P8 F21 92.2(2) . . ?
F20 P8 F22 90.7(2) . . ?
F20 P8 F23 178.1(2) . . ?
F20 P8 F24 89.7(2) . . ?
F21 P8 F19 91.6(2) . . ?
F21 P8 F22 177.0(2) . . ?
F21 P8 F23 87.8(2) . . ?
F21 P8 F24 90.5(2) . . ?
F22 P8 F23 89.3(2) . . ?
F22 P8 F24 88.5(2) . . ?
F23 P8 F24 88.32(19) . . ?
N1 C1 Ru1 174.0(4) . . ?
N2 C2 Ru1 175.8(4) . . ?
Fe1 C3 H3 125.6 . . ?
C4 C3 Fe1 69.6(3) . . ?
C4 C3 H3 125.6 . . ?
C7 C3 Fe1 71.7(3) . . ?
C7 C3 H3 125.6 . . ?
C7 C3 C4 108.9(4) . . ?
Fe1 C4 H4 125.9 . . ?
C3 C4 Fe1 71.5(3) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.1(4) . . ?
C5 C4 Fe1 70.5(3) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 126.5 . . ?
C4 C5 Fe1 70.1(3) . . ?
C4 C5 H5 126.5 . . ?
C4 C5 C6 106.9(5) . . ?
C6 C5 Fe1 72.3(3) . . ?
C6 C5 H5 126.5 . . ?
Fe1 C6 H6 125.8 . . ?
C5 C6 Fe1 68.4(3) . . ?
C5 C6 H6 125.8 . . ?
C7 C6 Fe1 70.6(3) . . ?
C7 C6 C5 108.3(4) . . ?
C7 C6 H6 125.8 . . ?
Fe1 C7 H7 126.1 . . ?
C3 C7 Fe1 69.9(3) . . ?
C3 C7 C6 107.7(4) . . ?
C3 C7 H7 126.1 . . ?
C6 C7 Fe1 71.3(3) . . ?
C6 C7 H7 126.1 . . ?
P1 C8 H8A 110.5 . . ?
P1 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C9 C8 P1 106.2(3) . . ?
C9 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
P2 C9 H9A 109.4 . . ?
P2 C9 H9B 109.4 . . ?
C8 C9 P2 111.2(4) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 P1 121.4(4) . . ?
C11 C10 C15 120.5(4) . . ?
C15 C10 P1 118.1(3) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 118.9(4) . . ?
C10 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C17 C16 P1 119.8(4) . . ?
C17 C16 C21 118.5(5) . . ?
C21 C16 P1 121.5(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(6) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(5) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.2(6) . . ?
C20 C21 H21 119.9 . . ?
C23 C22 P2 120.9(5) . . ?
C23 C22 C27 120.1(6) . . ?
C27 C22 P2 119.0(6) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(7) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.8(8) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(9) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.7(11) . . ?
C27 C26 H26 120.7 . . ?
C22 C27 C26 118.7(10) . . ?
C22 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C29 C28 P2 119.5(5) . . ?
C33 C28 P2 118.8(6) . . ?
C33 C28 C29 121.6(7) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(7) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(10) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(10) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(9) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C32 116.3(9) . . ?
C28 C33 H33 121.9 . . ?
C32 C33 H33 121.9 . . ?
N3 C34 H34 117.9 . . ?
N3 C34 C35 124.2(4) . . ?
C35 C34 H34 117.9 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.1(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C39 123.6(4) . . ?
C37 C36 C35 115.0(4) . . ?
C37 C36 C39 121.4(4) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.5(4) . . ?
C38 C37 H37 119.3 . . ?
N3 C38 C37 123.3(4) . . ?
N3 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C36 C39 C40 108.8(4) . . ?
C41 C39 C36 112.5(4) . . ?
C41 C39 C40 107.5(5) . . ?
C42 C39 C36 109.1(4) . . ?
C42 C39 C40 109.5(5) . . ?
C42 C39 C41 109.5(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 . . ?
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 . . ?
N4 C43 H43 118.1 . . ?
N4 C43 C44 123.8(4) . . ?
C44 C43 H43 118.1 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.2(4) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C46 115.4(4) . . ?
C44 C45 C48 121.9(4) . . ?
C46 C45 C48 122.7(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
N4 C47 C46 123.1(4) . . ?
N4 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?
C45 C48 C49 108.5(4) . . ?
C45 C48 C50 108.4(4) . . ?
C49 C48 C50 109.6(5) . . ?
C51 C48 C45 111.9(4) . . ?
C51 C48 C49 110.4(5) . . ?
C51 C48 C50 108.0(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C52 H52 118.5 . . ?
N5 C52 C53 122.9(4) . . ?
C53 C52 H52 118.5 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.5(5) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C57 122.5(6) . . ?
C55 C54 C53 115.6(6) . . ?
C55 C54 C57 121.8(6) . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.4(5) . . ?
C56 C55 H55 119.3 . . ?
N5 C56 C55 123.1(4) . . ?
N5 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
C54 C57 C60 109.6(7) . . ?
C58 C57 C54 114.0(8) . . ?
C58 C57 C60 109.0(8) . . ?
C59 C57 C54 107.0(8) . . ?
C59 C57 C58 110.8(10) . . ?
C59 C57 C60 106.2(10) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 H61 118.2 . . ?
N6 C61 C62 123.7(5) . . ?
C62 C61 H61 118.2 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.7(5) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 C66 122.5(6) . . ?
C64 C63 C62 115.8(4) . . ?
C64 C63 C66 121.7(5) . . ?
C63 C64 H64 119.6 . . ?
C63 C64 C65 120.9(5) . . ?
C65 C64 H64 119.6 . . ?
N6 C65 C64 122.6(5) . . ?
N6 C65 H65 118.7 . . ?
C64 C65 H65 118.7 . . ?
C63 C66 C67 107.4(6) . . ?
C68 C66 C63 112.1(6) . . ?
C68 C66 C67 108.4(6) . . ?
C68 C66 C69 108.9(7) . . ?
C69 C66 C63 108.5(5) . . ?
C69 C66 C67 111.6(7) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Fe2 C70 H70 125.9 . . ?
C71 C70 Fe2 71.3(3) . . ?
C71 C70 H70 125.9 . . ?
C74 C70 Fe2 69.8(3) . . ?
C74 C70 H70 125.9 . . ?
C74 C70 C71 108.2(4) . . ?
Fe2 C71 H71 125.8 . . ?
C70 C71 Fe2 70.3(3) . . ?
C70 C71 H71 125.8 . . ?
C72 C71 Fe2 69.1(2) . . ?
C72 C71 C70 108.4(4) . . ?
C72 C71 H71 125.8 . . ?
Fe2 C72 H72 125.9 . . ?
C71 C72 Fe2 72.6(3) . . ?
C71 C72 H72 125.9 . . ?
C71 C72 C73 108.2(4) . . ?
C73 C72 Fe2 69.1(2) . . ?
C73 C72 H72 125.9 . . ?
Fe2 C73 H73 126.8 . . ?
C72 C73 Fe2 70.7(2) . . ?
C72 C73 H73 126.8 . . ?
C74 C73 Fe2 71.2(3) . . ?
C74 C73 C72 106.2(4) . . ?
C74 C73 H73 126.8 . . ?
Fe2 C74 H74 125.6 . . ?
C70 C74 Fe2 71.8(3) . . ?
C70 C74 C73 108.9(4) . . ?
C70 C74 H74 125.6 . . ?
C73 C74 Fe2 69.1(3) . . ?
C73 C74 H74 125.6 . . ?
P3 C75 H75A 109.9 . . ?
P3 C75 H75B 109.9 . . ?
H75A C75 H75B 108.3 . . ?
C76 C75 P3 108.9(3) . . ?
C76 C75 H75A 109.9 . . ?
C76 C75 H75B 109.9 . . ?
P4 C76 H76A 109.7 . . ?
P4 C76 H76B 109.7 . . ?
C75 C76 P4 109.7(3) . . ?
C75 C76 H76A 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
C78 C77 P3 118.4(4) . . ?
C82 C77 P3 122.1(4) . . ?
C82 C77 C78 119.5(4) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 C77 119.8(5) . . ?
C79 C78 H78 120.1 . . ?
C78 C79 H79 119.8 . . ?
C78 C79 C80 120.3(5) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.8(5) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.7(6) . . ?
C82 C81 H81 120.1 . . ?
C77 C82 C81 120.9(5) . . ?
C77 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C84 C83 P3 122.8(4) . . ?
C84 C83 C88 118.8(5) . . ?
C88 C83 P3 118.3(4) . . ?
C83 C84 H84 119.7 . . ?
C83 C84 C85 120.6(7) . . ?
C85 C84 H84 119.7 . . ?
C84 C85 H85 120.7 . . ?
C86 C85 C84 118.5(7) . . ?
C86 C85 H85 120.7 . . ?
C85 C86 H86 119.3 . . ?
C87 C86 C85 121.4(7) . . ?
C87 C86 H86 119.3 . . ?
C86 C87 H87 119.6 . . ?
C86 C87 C88 120.7(8) . . ?
C88 C87 H87 119.6 . . ?
C83 C88 H88 120.0 . . ?
C87 C88 C83 119.9(7) . . ?
C87 C88 H88 120.0 . . ?
C90 C89 P4 119.1(3) . . ?
C90 C89 C94 119.4(4) . . ?
C94 C89 P4 121.5(4) . . ?
C89 C90 H90 120.1 . . ?
C91 C90 C89 119.8(5) . . ?
C91 C90 H90 120.1 . . ?
C90 C91 H91 119.8 . . ?
C92 C91 C90 120.5(5) . . ?
C92 C91 H91 119.8 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0(5) . . ?
C93 C92 H92 120.0 . . ?
C92 C93 H93 119.7 . . ?
C92 C93 C94 120.6(5) . . ?
C94 C93 H93 119.7 . . ?
C89 C94 H94 120.2 . . ?
C93 C94 C89 119.6(5) . . ?
C93 C94 H94 120.2 . . ?
C96 C95 P4 122.0(4) . . ?
C96 C95 C100 117.4(5) . . ?
C100 C95 P4 119.6(4) . . ?
C95 C96 H96 119.2 . . ?
C95 C96 C97 121.6(5) . . ?
C97 C96 H96 119.2 . . ?
C96 C97 H97 120.1 . . ?
C96 C97 C98 119.8(6) . . ?
C98 C97 H97 120.1 . . ?
C97 C98 H98 120.2 . . ?
C99 C98 C97 119.5(5) . . ?
C99 C98 H98 120.2 . . ?
C98 C99 H99 119.3 . . ?
C98 C99 C100 121.4(6) . . ?
C100 C99 H99 119.3 . . ?
C95 C100 H100 119.9 . . ?
C99 C100 C95 120.3(6) . . ?
C99 C100 H100 119.9 . . ?
F8 P6 F7 87.2(4) . . ?
F8 P6 F9 93.6(5) . . ?
F8 P6 F10 91.7(4) . . ?
F8 P6 F11 100.3(6) . . ?
F8 P6 F12 176.8(5) . . ?
F9 P6 F7 85.5(5) . . ?
F9 P6 F10 169.1(6) . . ?
F9 P6 F12 89.1(6) . . ?
F10 P6 F7 85.3(4) . . ?
F10 P6 F12 85.3(4) . . ?
F11 P6 F7 171.3(6) . . ?
F11 P6 F9 98.2(6) . . ?
F11 P6 F10 90.1(4) . . ?
F11 P6 F12 80.8(6) . . ?
F12 P6 F7 91.5(5) . . ?
F7A P6 F8A 96.8(5) . . ?
F7A P6 F9A 92.1(6) . . ?
F7A P6 F10A 176.8(6) . . ?
F7A P6 F11A 95.9(5) . . ?
F7A P6 F12A 98.5(7) . . ?
F8A P6 F9A 88.0(5) . . ?
F8A P6 F10A 84.5(5) . . ?
F8A P6 F11A 166.7(5) . . ?
F9A P6 F10A 85.1(6) . . ?
F11A P6 F9A 87.5(5) . . ?
F11A P6 F10A 82.6(5) . . ?
F12A P6 F8A 89.3(7) . . ?
F12A P6 F9A 169.4(7) . . ?
F12A P6 F10A 84.4(6) . . ?
F12A P6 F11A 92.8(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.976 -0.489 0.500 4140.4 773.6 ?
2 -0.878 -0.599 0.000 4140.4 773.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
