# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2103446'
loop_
_audit_author_name
_audit_author_address
'Yu-Ying Yang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C92 H98 Fe2 N10 P4 Ru, 2(F6 P), 1.66(C H2 Cl2)'
_chemical_formula_sum            'C93.66 H101.32 Cl3.32 F12 Fe2 N10 P6 Ru'
_chemical_formula_weight         2111.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   15.191(4)
_cell_length_b                   28.679(7)
_cell_length_c                   25.451(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.291(4)
_cell_angle_gamma                90
_cell_volume                     11070(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33564
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0312
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4335
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69001
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.031
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14150
_reflns_number_total             18798
_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-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.788
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1170
_refine_ls_number_reflns         18798
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1102P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2009
_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
 Cl2-C4
 1.78 with sigma of 0.02
 Cl3-C4
 1.77 with sigma of 0.02
 Cl2-C4 = Cl3-C4
 1.771 with sigma of 0.01
 Cl1-Cl4
 2.916 with sigma of 0.03
 Cl2-Cl3
 2.916 with sigma of 0.03
 Cl1-C1
 1.78 with sigma of 0.02
 Cl4-C1
 1.77 with sigma of 0.02
 Cl1-C1 = Cl4-C1
 1.771 with sigma of 0.01
 Cl2-Cl3
 2.92 with sigma of 0.04
 Cl1-Cl4
 2.92 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl1 \\sim Cl4 \\sim C1: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 Cl2, Cl3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl4, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl1(0.66) Cl4(0.66) C1(0.66) H1A(0.66) H1B(0.66)
6.a Secondary CH2 refined with riding coordinates:
 C014(H01A,H01B), C01G(H01G,H01H), C022(H02A,H02B), C026(H02C,H02D), C4(H4A,
 H4B), C1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Z(H00Z), C010(H010), C013(H013), C015(H015), C017(H017), C01A(H01C),
 C01B(H01D), C01C(H01E), C01D(H01F), C01H(H01I), C01I(H01J), C01K(H01K),
 C01M(H01M), C01N(H01N), C01P(H01P), C01R(H01R), C01S(H01S), C01U(H01U),
 C01V(H01V), C01W(H01W), C01Z(H01Z), C021(H021), C023(H023), C024(H024),
 C027(H027), C028(H028), C029(H029), C02A(H02E), C02B(H02F), C02C(H02G),
 C02E(H02K), C02F(H02L), C02G(H02M), C02H(H02N), C02I(H02O), C02K(H02P),
 C02L(H02Q), C02N(H02U), C02P(H02V), C02Q(H02W), C02R(H02X), C02S(H02Y),
 C02T(H02Z), C02U(H02), C02V(H1), C02W(H2), C02X(H3), C02Z(H4), C030(H030),
 C031(H031), C032(H032), C035(H035), C036(H036), C038(H038), C039(H039),
 C03A(H03D), C03B(H03E), C03E(H03L), C03F(H03M), C03I(H03Q)
6.c Idealised Me refined as rotating group:
 C02D(H02H,H02I,H02J), C02M(H02R,H02S,H02T), C034(H03A,H03B,H03C), C03C(H03F,
 H03G,H03H), C03D(H03I,H03J,H03K), C03H(H03N,H03O,H03P), C03K(H03R,H03S,H03T),
 C03M(H03U,H03V,H03W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.51039(2) 0.49749(2) 0.24044(2) 0.02924(12) Uani 1 1 d . . . . .
Fe02 Fe 0.76098(4) 0.38269(2) 0.20841(2) 0.03639(16) Uani 1 1 d . . . . .
Fe03 Fe 0.21813(4) 0.57774(2) 0.27422(3) 0.03776(17) Uani 1 1 d . . . . .
P004 P 0.27266(7) 0.61035(4) 0.34744(5) 0.0369(3) Uani 1 1 d . . . . .
P005 P 0.78746(8) 0.41350(4) 0.13219(5) 0.0397(3) Uani 1 1 d . . . . .
P006 P 0.86578(8) 0.42816(4) 0.24205(5) 0.0425(3) Uani 1 1 d . . . . .
P007 P 0.24882(8) 0.64516(4) 0.23764(5) 0.0425(3) Uani 1 1 d . . . . .
P008 P 0.86696(9) 0.75881(4) 0.03271(5) 0.0495(3) Uani 1 1 d . . . . .
P009 P 0.53254(13) 0.26460(5) 0.06298(7) 0.0733(5) Uani 1 1 d . . . . .
F00A F 0.7645(2) 0.75334(11) 0.01582(13) 0.0648(8) Uani 1 1 d . . . . .
N00B N 0.4759(2) 0.44866(11) 0.29663(13) 0.0332(7) Uani 1 1 d . . . . .
N00C N 0.5443(2) 0.54851(11) 0.18623(13) 0.0337(7) Uani 1 1 d . . . . .
F00E F 0.8880(2) 0.75606(13) -0.02772(13) 0.0737(9) Uani 1 1 d . . . . .
N00F N 0.4353(2) 0.45945(11) 0.18340(13) 0.0349(8) Uani 1 1 d . . . . .
N00G N 0.6747(2) 0.43125(11) 0.21942(13) 0.0346(8) Uani 1 1 d . . . . .
N00H N 0.3339(2) 0.55321(12) 0.26279(13) 0.0355(8) Uani 1 1 d . . . . .
N00I N 0.5831(2) 0.53523(11) 0.29834(13) 0.0346(8) Uani 1 1 d . . . . .
F00J F 0.9699(2) 0.76475(14) 0.04811(15) 0.0823(10) Uani 1 1 d . . . . .
F00K F 0.8556(3) 0.81354(10) 0.02788(15) 0.0813(11) Uani 1 1 d . . . . .
F00M F 0.8770(3) 0.70352(12) 0.03658(19) 0.0976(13) Uani 1 1 d . . . . .
F00N F 0.8446(3) 0.76028(17) 0.09248(14) 0.0997(14) Uani 1 1 d . . . . .
C00O C 0.3995(3) 0.53450(13) 0.25503(15) 0.0334(9) Uani 1 1 d . . . . .
N00P N 0.2566(3) 0.38089(16) 0.08604(18) 0.0593(11) Uani 1 1 d . . . . .
C00Q C 0.5360(3) 0.42893(15) 0.33067(17) 0.0414(10) Uani 1 1 d . . . . .
H00Q H 0.595529 0.438874 0.329787 0.050 Uiso 1 1 calc R U . . .
C00R C 0.6177(3) 0.45730(14) 0.22624(16) 0.0355(9) Uani 1 1 d . . . . .
C00S C 0.3743(3) 0.47914(15) 0.15018(17) 0.0396(10) Uani 1 1 d . . . . .
H00S H 0.372212 0.512236 0.148998 0.047 Uiso 1 1 calc R U . . .
C00T C 0.5377(3) 0.59431(14) 0.19792(17) 0.0407(10) Uani 1 1 d . . . . .
H00T H 0.512987 0.602519 0.230113 0.049 Uiso 1 1 calc R U . . .
N00U N 0.6287(3) 0.65392(14) 0.08605(17) 0.0594(12) Uani 1 1 d . . . . .
C00V C 0.5792(3) 0.53870(15) 0.14031(16) 0.0391(10) Uani 1 1 d . . . . .
H00V H 0.584847 0.506853 0.130796 0.047 Uiso 1 1 calc R U . . .
C00W C 0.5495(3) 0.54784(15) 0.34412(17) 0.0410(10) Uani 1 1 d . . . . .
H00W H 0.492642 0.536511 0.351172 0.049 Uiso 1 1 calc R U . . .
C00X C 0.5642(3) 0.62958(15) 0.16627(18) 0.0463(11) Uani 1 1 d . . . . .
H00X H 0.557743 0.661066 0.176974 0.056 Uiso 1 1 calc R U . . .
C00Y C 0.6942(3) 0.43418(15) 0.09030(18) 0.0432(11) Uani 1 1 d . . . . .
C00Z C 0.6077(3) 0.57230(16) 0.10579(17) 0.0450(11) Uani 1 1 d . . . . .
H00Z H 0.631751 0.563025 0.073778 0.054 Uiso 1 1 calc R U . . .
C010 C 0.6656(3) 0.55091(16) 0.29131(19) 0.0448(11) Uani 1 1 d . . . . .
H010 H 0.692893 0.541995 0.260166 0.054 Uiso 1 1 calc R U . . .
C011 C 0.3152(3) 0.40600(17) 0.11704(18) 0.0449(11) Uani 1 1 d . . . . .
C012 C 0.3225(3) 0.57376(16) 0.39995(18) 0.0438(10) Uani 1 1 d . . . . .
C013 C 0.5163(4) 0.39507(16) 0.36686(18) 0.0491(12) Uani 1 1 d . . . . .
H013 H 0.561785 0.382438 0.389757 0.059 Uiso 1 1 calc R U . . .
C014 C 0.3618(3) 0.64825(15) 0.32786(18) 0.0412(10) Uani 1 1 d . . . . .
H01A H 0.383551 0.667716 0.357979 0.049 Uiso 1 1 calc R U . . .
H01B H 0.411412 0.629268 0.316140 0.049 Uiso 1 1 calc R U . . .
C015 C 0.4370(3) 0.41176(14) 0.18167(17) 0.0397(10) Uani 1 1 d . . . . .
H015 H 0.480501 0.396149 0.203444 0.048 Uiso 1 1 calc R U . . .
C016 C 0.6011(3) 0.61962(16) 0.11787(18) 0.0448(11) Uani 1 1 d . . . . .
C017 C 0.3148(3) 0.45536(17) 0.11792(18) 0.0464(11) Uani 1 1 d . . . . .
H017 H 0.273042 0.472043 0.095983 0.056 Uiso 1 1 calc R U . . .
C018 C 0.8427(3) 0.37744(16) 0.0840(2) 0.0470(11) Uani 1 1 d . . . . .
C019 C 0.3022(4) 0.64587(17) 0.17490(19) 0.0506(12) Uani 1 1 d . . . . .
C01A C 0.5555(4) 0.45139(19) 0.0159(2) 0.0601(14) Uani 1 1 d . . . . .
H01C H 0.509079 0.456621 -0.009993 0.072 Uiso 1 1 calc R U . . .
C01B C 0.3914(3) 0.43361(15) 0.30034(18) 0.0424(10) Uani 1 1 d . . . . .
H01D H 0.346867 0.447056 0.277348 0.051 Uiso 1 1 calc R U . . .
C01C C 0.6691(3) 0.32763(15) 0.2052(2) 0.0512(12) Uani 1 1 d . . . . .
H01E H 0.608971 0.330343 0.193202 0.061 Uiso 1 1 calc R U . . .
C01D C 0.7033(4) 0.46643(17) 0.04984(19) 0.0528(12) Uani 1 1 d . . . . .
H01F H 0.757496 0.482537 0.046931 0.063 Uiso 1 1 calc R U . . .
C01E C 0.8551(3) 0.45496(17) 0.3066(2) 0.0483(11) Uani 1 1 d . . . . .
F01F F 0.4966(4) 0.31071(15) 0.0867(2) 0.137(2) Uani 1 1 d . . . . .
C01G C 0.3245(3) 0.67974(15) 0.2820(2) 0.0463(11) Uani 1 1 d . . . . .
H01G H 0.373509 0.692090 0.262143 0.056 Uiso 1 1 calc R U . . .
H01H H 0.292349 0.706477 0.296399 0.056 Uiso 1 1 calc R U . . .
C01H C 0.5446(4) 0.41936(17) 0.0567(2) 0.0550(13) Uani 1 1 d . . . . .
H01I H 0.490134 0.403437 0.059134 0.066 Uiso 1 1 calc R U . . .
C01I C 0.6122(3) 0.41132(16) 0.09250(18) 0.0456(11) Uani 1 1 d . . . . .
H01J H 0.604262 0.389590 0.119996 0.055 Uiso 1 1 calc R U . . .
C01J C 0.4298(4) 0.37941(15) 0.36983(18) 0.0479(12) Uani 1 1 d . . . . .
C01K C 0.3226(3) 0.52545(17) 0.3952(2) 0.0501(12) Uani 1 1 d . . . . .
H01K H 0.299413 0.511518 0.363528 0.060 Uiso 1 1 calc R U . . .
C01L C 0.2009(3) 0.64923(17) 0.38323(19) 0.0469(11) Uani 1 1 d . . . . .
C01M C 0.3805(3) 0.38513(16) 0.15080(19) 0.0468(11) Uani 1 1 d . . . . .
H01M H 0.385190 0.352113 0.152101 0.056 Uiso 1 1 calc R U . . .
C01N C 0.5918(4) 0.57593(19) 0.3813(2) 0.0544(13) Uani 1 1 d . . . . .
H01N H 0.563645 0.583446 0.412614 0.065 Uiso 1 1 calc R U . . .
N01O N 0.4062(4) 0.34640(16) 0.40514(19) 0.0718(15) Uani 1 1 d . . . . .
C01P C 0.7989(4) 0.36336(18) 0.0365(2) 0.0576(13) Uani 1 1 d . . . . .
H01P H 0.739299 0.372184 0.028590 0.069 Uiso 1 1 calc R U . . .
C01Q C 0.1528(3) 0.68280(16) 0.2232(2) 0.0561(13) Uani 1 1 d . . . . .
C01R C 0.7387(4) 0.31682(16) 0.1745(2) 0.0619(15) Uani 1 1 d . . . . .
H01R H 0.734035 0.310625 0.137802 0.074 Uiso 1 1 calc R U . . .
C01S C 0.3665(4) 0.40026(16) 0.33517(19) 0.0501(12) Uani 1 1 d . . . . .
H01S H 0.306354 0.391297 0.335805 0.060 Uiso 1 1 calc R U . . .
C01T C 0.9799(3) 0.40591(18) 0.2490(2) 0.0572(14) Uani 1 1 d . . . . .
C01U C 0.7031(5) 0.33388(17) 0.2573(2) 0.0634(16) Uani 1 1 d . . . . .
H01U H 0.670198 0.341888 0.286607 0.076 Uiso 1 1 calc R U . . .
C01V C 0.1630(3) 0.51054(17) 0.2764(2) 0.0535(13) Uani 1 1 d . . . . .
H01V H 0.194441 0.483038 0.286474 0.064 Uiso 1 1 calc R U . . .
C01W C 0.6326(5) 0.47482(19) 0.0138(2) 0.0630(15) Uani 1 1 d . . . . .
H01W H 0.638606 0.497514 -0.013000 0.076 Uiso 1 1 calc R U . . .
N01X N 0.7188(4) 0.6218(2) 0.4092(2) 0.0855(17) Uani 1 1 d . . . . .
F01Y F 0.5690(5) 0.24971(17) 0.1197(2) 0.137(2) Uani 1 1 d . . . . .
C01Z C 0.7119(4) 0.57879(18) 0.3265(2) 0.0589(14) Uani 1 1 d . . . . .
H01Z H 0.769673 0.588448 0.318988 0.071 Uiso 1 1 calc R U . . .
C021 C 0.3351(4) 0.6869(2) 0.1550(2) 0.0638(15) Uani 1 1 d . . . . .
H021 H 0.333573 0.714965 0.174796 0.077 Uiso 1 1 calc R U . . .
C022 C 0.8714(4) 0.47918(16) 0.1994(2) 0.0521(12) Uani 1 1 d . . . . .
H02A H 0.823644 0.501246 0.207072 0.062 Uiso 1 1 calc R U . . .
H02B H 0.928496 0.495248 0.206438 0.062 Uiso 1 1 calc R U . . .
C023 C 0.2231(4) 0.69493(17) 0.3946(2) 0.0601(14) Uani 1 1 d . . . . .
H023 H 0.279863 0.706037 0.386980 0.072 Uiso 1 1 calc R U . . .
C024 C 0.3064(4) 0.60567(19) 0.1450(2) 0.0592(14) Uani 1 1 d . . . . .
H024 H 0.284113 0.577269 0.158117 0.071 Uiso 1 1 calc R U . . .
C025 C 0.6764(4) 0.59366(19) 0.3735(2) 0.0586(14) Uani 1 1 d . . . . .
C026 C 0.8617(4) 0.46441(17) 0.1408(2) 0.0530(12) Uani 1 1 d . . . . .
H02C H 0.920408 0.456431 0.128320 0.064 Uiso 1 1 calc R U . . .
H02D H 0.837665 0.490756 0.119296 0.064 Uiso 1 1 calc R U . . .
C027 C 0.1197(3) 0.53973(17) 0.3098(2) 0.0541(13) Uani 1 1 d . . . . .
H027 H 0.115596 0.535241 0.346517 0.065 Uiso 1 1 calc R U . . .
C028 C 0.7854(4) 0.4423(2) 0.3368(2) 0.0593(13) Uani 1 1 d . . . . .
H028 H 0.743821 0.419581 0.324141 0.071 Uiso 1 1 calc R U . . .
C029 C 0.9279(3) 0.36203(18) 0.0950(3) 0.0611(14) Uani 1 1 d . . . . .
H029 H 0.958211 0.370491 0.127237 0.073 Uiso 1 1 calc R U . . .
C02A C 0.7769(4) 0.4632(2) 0.3860(2) 0.0754(17) Uani 1 1 d . . . . .
H02E H 0.729215 0.454548 0.406550 0.091 Uiso 1 1 calc R U . . .
C02B C 0.1524(4) 0.5286(2) 0.2250(2) 0.0616(14) Uani 1 1 d . . . . .
H02F H 0.174921 0.515253 0.194344 0.074 Uiso 1 1 calc R U . . .
C02C C 0.9149(4) 0.4891(2) 0.3247(3) 0.0674(16) Uani 1 1 d . . . . .
H02G H 0.961140 0.498877 0.303673 0.081 Uiso 1 1 calc R U . . .
C02D C 0.2535(4) 0.3296(2) 0.0909(3) 0.0742(18) Uani 1 1 d . . . . .
H02H H 0.311743 0.316556 0.084978 0.111 Uiso 1 1 calc R U . . .
H02I H 0.210105 0.317023 0.064598 0.111 Uiso 1 1 calc R U . . .
H02J H 0.236532 0.321159 0.126199 0.111 Uiso 1 1 calc R U . . .
C02E C 0.9698(4) 0.3343(2) 0.0592(3) 0.0726(18) Uani 1 1 d . . . . .
H02K H 1.028219 0.323711 0.067636 0.087 Uiso 1 1 calc R U . . .
C02F C 0.8170(4) 0.31649(18) 0.2063(3) 0.0769(19) Uani 1 1 d . . . . .
H02L H 0.874495 0.310818 0.194913 0.092 Uiso 1 1 calc R U . . .
C02G C 0.0620(4) 0.6623(2) 0.4226(3) 0.083(2) Uani 1 1 d . . . . .
H02M H 0.007111 0.650890 0.433225 0.099 Uiso 1 1 calc R U . . .
C02H C 0.7948(5) 0.32612(19) 0.2581(3) 0.074(2) Uani 1 1 d . . . . .
H02N H 0.834596 0.327199 0.288324 0.089 Uiso 1 1 calc R U . . .
C02I C 0.0820(3) 0.57778(19) 0.2798(3) 0.0650(16) Uani 1 1 d . . . . .
H02O H 0.049767 0.603160 0.293017 0.078 Uiso 1 1 calc R U . . .
F02J F 0.6267(4) 0.2877(2) 0.0585(3) 0.162(2) Uani 1 1 d . . . . .
C02K C 0.8361(5) 0.4958(2) 0.4049(3) 0.0753(18) Uani 1 1 d . . . . .
H02P H 0.829906 0.509628 0.438355 0.090 Uiso 1 1 calc R U . . .
C02L C 0.3557(4) 0.49735(19) 0.4357(2) 0.0659(16) Uani 1 1 d . . . . .
H02Q H 0.355614 0.464435 0.431499 0.079 Uiso 1 1 calc R U . . .
C02M C 0.6588(5) 0.6430(2) 0.0346(2) 0.0731(19) Uani 1 1 d . . . . .
H02R H 0.707320 0.620542 0.038220 0.110 Uiso 1 1 calc R U . . .
H02S H 0.679409 0.671608 0.018135 0.110 Uiso 1 1 calc R U . . .
H02T H 0.610092 0.629622 0.012697 0.110 Uiso 1 1 calc R U . . .
C02N C 0.3579(4) 0.5932(2) 0.4467(2) 0.0676(16) Uani 1 1 d . . . . .
H02U H 0.359969 0.626068 0.450989 0.081 Uiso 1 1 calc R U . . .
C02P C 0.3888(4) 0.5167(2) 0.4819(2) 0.0701(16) Uani 1 1 d . . . . .
H02V H 0.410380 0.497334 0.510091 0.084 Uiso 1 1 calc R U . . .
C02Q C 1.0020(4) 0.3754(2) 0.2914(3) 0.082(2) Uani 1 1 d . . . . .
H02W H 0.960254 0.368444 0.316703 0.098 Uiso 1 1 calc R U . . .
C02R C 0.1072(4) 0.70131(19) 0.2634(3) 0.0730(17) Uani 1 1 d . . . . .
H02X H 0.128248 0.697022 0.298984 0.088 Uiso 1 1 calc R U . . .
C02S C 0.1636(4) 0.7254(2) 0.4174(3) 0.0717(17) Uani 1 1 d . . . . .
H02Y H 0.179016 0.757085 0.423768 0.086 Uiso 1 1 calc R U . . .
C02T C 0.1207(4) 0.6326(2) 0.3995(2) 0.0648(15) Uani 1 1 d . . . . .
H02Z H 0.106010 0.600593 0.394719 0.078 Uiso 1 1 calc R U . . .
C02U C 0.1017(4) 0.5706(2) 0.2268(3) 0.0628(15) Uani 1 1 d . . . . .
H02 H 0.084528 0.590004 0.197805 0.075 Uiso 1 1 calc R U . . .
C02V C 1.0429(4) 0.4168(2) 0.2141(3) 0.0708(17) Uani 1 1 d . . . . .
H1 H 1.028551 0.438319 0.186581 0.085 Uiso 1 1 calc R U . . .
C02W C 0.8430(5) 0.3366(2) 0.0013(2) 0.0709(17) Uani 1 1 d . . . . .
H2 H 0.814228 0.327944 -0.031329 0.085 Uiso 1 1 calc R U . . .
C02X C 0.1186(5) 0.6900(3) 0.1718(3) 0.086(2) Uani 1 1 d . . . . .
H3 H 0.148386 0.678418 0.142657 0.103 Uiso 1 1 calc R U . . .
F02Y F 0.5093(5) 0.2797(3) 0.0063(2) 0.175(3) Uani 1 1 d . . . . .
C02Z C 0.3422(5) 0.6062(2) 0.0971(2) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.344614 0.578209 0.077235 0.096 Uiso 1 1 calc R U . . .
C030 C 0.9298(5) 0.3222(2) 0.0134(3) 0.0719(17) Uani 1 1 d . . . . .
H030 H 0.959909 0.303859 -0.010947 0.086 Uiso 1 1 calc R U . . .
C031 C 0.3750(5) 0.6470(3) 0.0771(2) 0.0782(19) Uani 1 1 d . . . . .
H031 H 0.400236 0.646995 0.043774 0.094 Uiso 1 1 calc R U . . .
C032 C 0.0841(5) 0.7091(2) 0.4300(3) 0.083(2) Uani 1 1 d . . . . .
H032 H 0.042771 0.729765 0.444172 0.099 Uiso 1 1 calc R U . . .
F033 F 0.5674(5) 0.21583(18) 0.0450(3) 0.175(3) Uani 1 1 d . . . . .
C034 C 0.1851(4) 0.4038(2) 0.0556(3) 0.0777(18) Uani 1 1 d . . . . .
H03A H 0.143313 0.416901 0.079511 0.117 Uiso 1 1 calc R U . . .
H03B H 0.154808 0.381024 0.032236 0.117 Uiso 1 1 calc R U . . .
H03C H 0.209141 0.428859 0.034507 0.117 Uiso 1 1 calc R U . . .
C035 C 0.3709(5) 0.6868(3) 0.1050(2) 0.0783(19) Uani 1 1 d . . . . .
H035 H 0.392378 0.714997 0.090979 0.094 Uiso 1 1 calc R U . . .
C036 C 0.9056(5) 0.5086(2) 0.3745(3) 0.0804(19) Uani 1 1 d . . . . .
H036 H 0.947331 0.530919 0.387815 0.097 Uiso 1 1 calc R U . . .
F037 F 0.4423(4) 0.2448(2) 0.0621(4) 0.200(4) Uani 1 1 d . . . . .
C038 C 0.3903(5) 0.5641(2) 0.4871(2) 0.0804(19) Uani 1 1 d . . . . .
H038 H 0.414064 0.577502 0.519009 0.097 Uiso 1 1 calc R U . . .
C039 C 1.0863(5) 0.3556(2) 0.2955(4) 0.102(3) Uani 1 1 d . . . . .
H039 H 1.102303 0.334838 0.323532 0.123 Uiso 1 1 calc R U . . .
C03A C 1.1263(4) 0.3975(3) 0.2179(4) 0.096(3) Uani 1 1 d . . . . .
H03D H 1.168221 0.405599 0.193115 0.116 Uiso 1 1 calc R U . . .
C03B C 0.0290(5) 0.7267(2) 0.2517(4) 0.100(3) Uani 1 1 d . . . . .
H03E H -0.001587 0.740187 0.279392 0.120 Uiso 1 1 calc R U . . .
C03C C 0.6257(5) 0.70277(18) 0.1011(3) 0.0731(18) Uani 1 1 d . . . . .
H03F H 0.565863 0.714806 0.093923 0.110 Uiso 1 1 calc R U . . .
H03G H 0.667005 0.720603 0.080693 0.110 Uiso 1 1 calc R U . . .
H03H H 0.642334 0.705851 0.138680 0.110 Uiso 1 1 calc R U . . .
C03D C 0.4720(6) 0.3225(2) 0.4377(3) 0.092(2) Uani 1 1 d . . . . .
H03I H 0.523900 0.316711 0.417513 0.138 Uiso 1 1 calc R U . . .
H03J H 0.448149 0.292783 0.449402 0.138 Uiso 1 1 calc R U . . .
H03K H 0.488860 0.341826 0.468435 0.138 Uiso 1 1 calc R U . . .
C03E C -0.0027(6) 0.7320(3) 0.2014(5) 0.107(3) Uani 1 1 d . . . . .
H03L H -0.056180 0.748495 0.193801 0.129 Uiso 1 1 calc R U . . .
C03F C 1.1481(5) 0.3670(3) 0.2572(5) 0.109(3) Uani 1 1 d . . . . .
H03M H 1.204851 0.352989 0.259225 0.131 Uiso 1 1 calc R U . . .
C03H C 0.6762(5) 0.6362(3) 0.4563(3) 0.108(3) Uani 1 1 d . . . . .
H03N H 0.617992 0.649281 0.446382 0.162 Uiso 1 1 calc R U . . .
H03O H 0.712408 0.659920 0.475009 0.162 Uiso 1 1 calc R U . . .
H03P H 0.669485 0.609204 0.479337 0.162 Uiso 1 1 calc R U . . .
C03I C 0.0398(6) 0.7146(3) 0.1640(4) 0.117(3) Uani 1 1 d . . . . .
H03Q H 0.016163 0.718713 0.128977 0.140 Uiso 1 1 calc R U . . .
C03K C 0.3186(5) 0.3284(2) 0.4023(3) 0.096(3) Uani 1 1 d . . . . .
H03R H 0.276710 0.353926 0.406526 0.144 Uiso 1 1 calc R U . . .
H03S H 0.312494 0.305434 0.430407 0.144 Uiso 1 1 calc R U . . .
H03T H 0.306289 0.313401 0.368070 0.144 Uiso 1 1 calc R U . . .
C03M C 0.8062(6) 0.6390(4) 0.4009(4) 0.133(4) Uani 1 1 d . . . . .
H03U H 0.848714 0.613388 0.404906 0.199 Uiso 1 1 calc R U . . .
H03V H 0.821712 0.663352 0.426896 0.199 Uiso 1 1 calc R U . . .
H03W H 0.807540 0.652083 0.365409 0.199 Uiso 1 1 calc R U . . .
Cl2 Cl 0.1429(2) 0.44412(13) 0.4211(2) 0.2037(18) Uani 1 1 d D U . . .
Cl3 Cl 0.0086(3) 0.43426(13) 0.49382(12) 0.1715(14) Uani 1 1 d D U . . .
C4 C 0.0501(5) 0.4132(3) 0.4355(3) 0.120(3) Uani 1 1 d D U . . .
H4A H 0.064991 0.379693 0.439580 0.144 Uiso 1 1 calc R U . . .
H4B H 0.004663 0.416276 0.406228 0.144 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8847(5) 0.59344(15) 0.1102(3) 0.198(3) Uani 0.66 1 d D U P . .
Cl4 Cl 0.8450(5) 0.6169(2) 0.2097(2) 0.204(3) Uani 0.66 1 d D U P . .
C1 C 0.8416(10) 0.6388(4) 0.1467(3) 0.134(5) Uani 0.66 1 d D U P . .
H1A H 0.878061 0.667278 0.144781 0.160 Uiso 0.66 1 calc R U P . .
H1B H 0.780314 0.646163 0.134001 0.160 Uiso 0.66 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 N00B 2.090(3) . ?
Ru01 N00C 2.096(3) . ?
Ru01 N00F 2.100(3) . ?
Ru01 N00I 2.092(3) . ?
Ru01 C00O 2.043(4) . ?
Ru01 C00R 2.045(5) . ?
Fe02 P005 2.1900(14) . ?
Fe02 P006 2.1935(13) . ?
Fe02 N00G 1.943(4) . ?
Fe02 C01C 2.106(5) . ?
Fe02 C01R 2.096(5) . ?
Fe02 C01U 2.099(5) . ?
Fe02 C02F 2.082(5) . ?
Fe02 C02H 2.103(5) . ?
Fe03 P004 2.2037(14) . ?
Fe03 P007 2.2073(14) . ?
Fe03 N00H 1.931(4) . ?
Fe03 C01V 2.104(5) . ?
Fe03 C027 2.097(5) . ?
Fe03 C02B 2.100(5) . ?
Fe03 C02I 2.081(5) . ?
Fe03 C02U 2.093(5) . ?
P004 C012 1.829(5) . ?
P004 C014 1.827(4) . ?
P004 C01L 1.837(4) . ?
P005 C00Y 1.823(5) . ?
P005 C018 1.843(5) . ?
P005 C026 1.850(5) . ?
P006 C01E 1.830(5) . ?
P006 C01T 1.846(5) . ?
P006 C022 1.827(5) . ?
P007 C019 1.832(5) . ?
P007 C01G 1.852(5) . ?
P007 C01Q 1.835(5) . ?
P008 F00A 1.598(3) . ?
P008 F00E 1.591(3) . ?
P008 F00J 1.600(4) . ?
P008 F00K 1.583(3) . ?
P008 F00M 1.595(4) . ?
P008 F00N 1.578(4) . ?
P009 F01F 1.565(4) . ?
P009 F01Y 1.575(5) . ?
P009 F02J 1.585(6) . ?
P009 F02Y 1.528(6) . ?
P009 F033 1.573(5) . ?
P009 F037 1.483(6) . ?
N00B C00Q 1.346(6) . ?
N00B C01B 1.364(6) . ?
N00C C00T 1.352(5) . ?
N00C C00V 1.341(5) . ?
N00F C00S 1.343(6) . ?
N00F C015 1.369(5) . ?
N00G C00R 1.165(5) . ?
N00H C00O 1.159(5) . ?
N00I C00W 1.348(5) . ?
N00I C010 1.354(5) . ?
N00P C011 1.361(6) . ?
N00P C02D 1.477(7) . ?
N00P C034 1.454(8) . ?
C00Q H00Q 0.9500 . ?
C00Q C013 1.383(6) . ?
C00S H00S 0.9500 . ?
C00S C017 1.367(6) . ?
C00T H00T 0.9500 . ?
C00T C00X 1.368(6) . ?
N00U C016 1.356(6) . ?
N00U C02M 1.445(7) . ?
N00U C03C 1.454(7) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.390(6) . ?
C00W H00W 0.9500 . ?
C00W C01N 1.374(7) . ?
C00X H00X 0.9500 . ?
C00X C016 1.411(6) . ?
C00Y C01D 1.397(7) . ?
C00Y C01I 1.411(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C016 1.396(6) . ?
C010 H010 0.9500 . ?
C010 C01Z 1.365(7) . ?
C011 C017 1.416(7) . ?
C011 C01M 1.408(7) . ?
C012 C01K 1.391(7) . ?
C012 C02N 1.394(7) . ?
C013 H013 0.9500 . ?
C013 C01J 1.394(7) . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C014 C01G 1.556(7) . ?
C015 H015 0.9500 . ?
C015 C01M 1.364(6) . ?
C017 H017 0.9500 . ?
C018 C01P 1.405(8) . ?
C018 C029 1.382(7) . ?
C019 C021 1.387(7) . ?
C019 C024 1.385(7) . ?
C01A H01C 0.9500 . ?
C01A C01H 1.402(8) . ?
C01A C01W 1.354(9) . ?
C01B H01D 0.9500 . ?
C01B C01S 1.372(6) . ?
C01C H01E 0.9500 . ?
C01C C01R 1.385(7) . ?
C01C C01U 1.406(8) . ?
C01D H01F 0.9500 . ?
C01D C01W 1.394(8) . ?
C01E C028 1.393(7) . ?
C01E C02C 1.395(7) . ?
C01G H01G 0.9900 . ?
C01G H01H 0.9900 . ?
C01H H01I 0.9500 . ?
C01H C01I 1.354(7) . ?
C01I H01J 0.9500 . ?
C01J N01O 1.368(6) . ?
C01J C01S 1.401(7) . ?
C01K H01K 0.9500 . ?
C01K C02L 1.380(8) . ?
C01L C023 1.380(7) . ?
C01L C02T 1.393(7) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C025 1.406(7) . ?
N01O C03D 1.435(9) . ?
N01O C03K 1.426(9) . ?
C01P H01P 0.9500 . ?
C01P C02W 1.381(7) . ?
C01Q C02R 1.375(9) . ?
C01Q C02X 1.396(9) . ?
C01R H01R 0.9500 . ?
C01R C02F 1.398(9) . ?
C01S H01S 0.9500 . ?
C01T C02Q 1.416(9) . ?
C01T C02V 1.378(8) . ?
C01U H01U 0.9500 . ?
C01U C02H 1.410(9) . ?
C01V H01V 0.9500 . ?
C01V C027 1.385(7) . ?
C01V C02B 1.408(8) . ?
C01W H01W 0.9500 . ?
N01X C025 1.350(7) . ?
N01X C03H 1.456(9) . ?
N01X C03M 1.444(9) . ?
C01Z H01Z 0.9500 . ?
C01Z C025 1.408(8) . ?
C021 H021 0.9500 . ?
C021 C035 1.411(8) . ?
C022 H02A 0.9900 . ?
C022 H02B 0.9900 . ?
C022 C026 1.550(7) . ?
C023 H023 0.9500 . ?
C023 C02S 1.406(7) . ?
C024 H024 0.9500 . ?
C024 C02Z 1.365(8) . ?
C026 H02C 0.9900 . ?
C026 H02D 0.9900 . ?
C027 H027 0.9500 . ?
C027 C02I 1.432(8) . ?
C028 H028 0.9500 . ?
C028 C02A 1.401(8) . ?
C029 H029 0.9500 . ?
C029 C02E 1.391(8) . ?
C02A H02E 0.9500 . ?
C02A C02K 1.365(9) . ?
C02B H02F 0.9500 . ?
C02B C02U 1.430(8) . ?
C02C H02G 0.9500 . ?
C02C C036 1.399(9) . ?
C02D H02H 0.9800 . ?
C02D H02I 0.9800 . ?
C02D H02J 0.9800 . ?
C02E H02K 0.9500 . ?
C02E C030 1.328(9) . ?
C02F H02L 0.9500 . ?
C02F C02H 1.409(10) . ?
C02G H02M 0.9500 . ?
C02G C02T 1.389(8) . ?
C02G C032 1.392(9) . ?
C02H H02N 0.9500 . ?
C02I H02O 0.9500 . ?
C02I C02U 1.412(9) . ?
C02K H02P 0.9500 . ?
C02K C036 1.393(9) . ?
C02L H02Q 0.9500 . ?
C02L C02P 1.369(9) . ?
C02M H02R 0.9800 . ?
C02M H02S 0.9800 . ?
C02M H02T 0.9800 . ?
C02N H02U 0.9500 . ?
C02N C038 1.392(9) . ?
C02P H02V 0.9500 . ?
C02P C038 1.366(9) . ?
C02Q H02W 0.9500 . ?
C02Q C039 1.398(9) . ?
C02R H02X 0.9500 . ?
C02R C03B 1.410(9) . ?
C02S H02Y 0.9500 . ?
C02S C032 1.350(9) . ?
C02T H02Z 0.9500 . ?
C02U H02 0.9500 . ?
C02V H1 0.9500 . ?
C02V C03A 1.380(9) . ?
C02W H2 0.9500 . ?
C02W C030 1.399(9) . ?
C02X H3 0.9500 . ?
C02X C03I 1.394(11) . ?
C02Z H4 0.9500 . ?
C02Z C031 1.379(9) . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C031 C035 1.349(9) . ?
C032 H032 0.9500 . ?
C034 H03A 0.9800 . ?
C034 H03B 0.9800 . ?
C034 H03C 0.9800 . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C039 C03F 1.431(13) . ?
C03A H03D 0.9500 . ?
C03A C03F 1.355(12) . ?
C03B H03E 0.9500 . ?
C03B C03E 1.349(12) . ?
C03C H03F 0.9800 . ?
C03C H03G 0.9800 . ?
C03C H03H 0.9800 . ?
C03D H03I 0.9800 . ?
C03D H03J 0.9800 . ?
C03D H03K 0.9800 . ?
C03E H03L 0.9500 . ?
C03E C03I 1.281(13) . ?
C03F H03M 0.9500 . ?
C03H H03N 0.9800 . ?
C03H H03O 0.9800 . ?
C03H H03P 0.9800 . ?
C03I H03Q 0.9500 . ?
C03K H03R 0.9800 . ?
C03K H03S 0.9800 . ?
C03K H03T 0.9800 . ?
C03M H03U 0.9800 . ?
C03M H03V 0.9800 . ?
C03M H03W 0.9800 . ?
Cl2 C4 1.724(7) . ?
Cl3 C4 1.754(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
Cl1 C1 1.748(8) . ?
Cl4 C1 1.720(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00B Ru01 N00C 177.79(12) . . ?
N00B Ru01 N00F 88.70(13) . . ?
N00B Ru01 N00I 90.44(13) . . ?
N00C Ru01 N00F 92.98(13) . . ?
N00I Ru01 N00C 87.86(13) . . ?
N00I Ru01 N00F 178.80(13) . . ?
C00O Ru01 N00B 88.98(14) . . ?
C00O Ru01 N00C 89.63(14) . . ?
C00O Ru01 N00F 88.55(15) . . ?
C00O Ru01 N00I 90.60(15) . . ?
C00O Ru01 C00R 177.00(15) . . ?
C00R Ru01 N00B 88.67(14) . . ?
C00R Ru01 N00C 92.78(15) . . ?
C00R Ru01 N00F 89.53(15) . . ?
C00R Ru01 N00I 91.28(15) . . ?
P005 Fe02 P006 86.55(5) . . ?
N00G Fe02 P005 89.90(11) . . ?
N00G Fe02 P006 89.88(11) . . ?
N00G Fe02 C01C 95.29(18) . . ?
N00G Fe02 C01R 127.7(2) . . ?
N00G Fe02 C01U 94.8(2) . . ?
N00G Fe02 C02F 159.5(2) . . ?
N00G Fe02 C02H 127.6(3) . . ?
C01C Fe02 P005 115.05(15) . . ?
C01C Fe02 P006 157.72(15) . . ?
C01R Fe02 P005 91.87(16) . . ?
C01R Fe02 P006 142.44(18) . . ?
C01R Fe02 C01C 38.5(2) . . ?
C01R Fe02 C01U 65.1(2) . . ?
C01R Fe02 C02H 65.2(3) . . ?
C01U Fe02 P005 153.97(17) . . ?
C01U Fe02 P006 118.98(18) . . ?
C01U Fe02 C01C 39.1(2) . . ?
C01U Fe02 C02H 39.2(3) . . ?
C02F Fe02 P005 104.4(2) . . ?
C02F Fe02 P006 105.3(2) . . ?
C02F Fe02 C01C 65.6(2) . . ?
C02F Fe02 C01R 39.1(3) . . ?
C02F Fe02 C01U 66.0(3) . . ?
C02F Fe02 C02H 39.3(3) . . ?
C02H Fe02 P005 142.5(2) . . ?
C02H Fe02 P006 94.40(17) . . ?
C02H Fe02 C01C 65.4(2) . . ?
P004 Fe03 P007 84.65(5) . . ?
N00H Fe03 P004 88.89(11) . . ?
N00H Fe03 P007 92.26(11) . . ?
N00H Fe03 C01V 92.16(18) . . ?
N00H Fe03 C027 123.62(18) . . ?
N00H Fe03 C02B 94.1(2) . . ?
N00H Fe03 C02I 158.02(19) . . ?
N00H Fe03 C02U 128.6(2) . . ?
C01V Fe03 P004 119.84(16) . . ?
C01V Fe03 P007 155.19(16) . . ?
C027 Fe03 P004 95.67(16) . . ?
C027 Fe03 P007 144.12(15) . . ?
C027 Fe03 C01V 38.5(2) . . ?
C027 Fe03 C02B 65.3(2) . . ?
C02B Fe03 P004 158.79(17) . . ?
C02B Fe03 P007 116.14(18) . . ?
C02B Fe03 C01V 39.1(2) . . ?
C02I Fe03 P004 105.62(19) . . ?
C02I Fe03 P007 105.24(16) . . ?
C02I Fe03 C01V 66.4(2) . . ?
C02I Fe03 C027 40.1(2) . . ?
C02I Fe03 C02B 66.4(2) . . ?
C02I Fe03 C02U 39.5(2) . . ?
C02U Fe03 P004 142.49(18) . . ?
C02U Fe03 P007 92.00(16) . . ?
C02U Fe03 C01V 66.4(2) . . ?
C02U Fe03 C027 66.3(2) . . ?
C02U Fe03 C02B 39.9(2) . . ?
C012 P004 Fe03 119.61(15) . . ?
C012 P004 C01L 102.6(2) . . ?
C014 P004 Fe03 105.67(15) . . ?
C014 P004 C012 105.0(2) . . ?
C014 P004 C01L 104.1(2) . . ?
C01L P004 Fe03 118.15(17) . . ?
C00Y P005 Fe02 118.24(16) . . ?
C00Y P005 C018 99.3(2) . . ?
C00Y P005 C026 105.1(2) . . ?
C018 P005 Fe02 118.50(16) . . ?
C018 P005 C026 102.9(2) . . ?
C026 P005 Fe02 110.83(17) . . ?
C01E P006 Fe02 120.03(16) . . ?
C01E P006 C01T 101.0(2) . . ?
C01T P006 Fe02 119.23(16) . . ?
C022 P006 Fe02 107.56(18) . . ?
C022 P006 C01E 101.9(2) . . ?
C022 P006 C01T 105.0(3) . . ?
C019 P007 Fe03 119.48(16) . . ?
C019 P007 C01G 103.6(2) . . ?
C019 P007 C01Q 101.8(3) . . ?
C01G P007 Fe03 110.51(16) . . ?
C01Q P007 Fe03 114.53(18) . . ?
C01Q P007 C01G 105.4(2) . . ?
F00A P008 F00J 178.5(2) . . ?
F00E P008 F00A 88.94(19) . . ?
F00E P008 F00J 89.7(2) . . ?
F00E P008 F00M 89.2(2) . . ?
F00K P008 F00A 88.65(19) . . ?
F00K P008 F00E 90.1(2) . . ?
F00K P008 F00J 90.8(2) . . ?
F00K P008 F00M 178.8(3) . . ?
F00M P008 F00A 90.4(2) . . ?
F00M P008 F00J 90.1(2) . . ?
F00N P008 F00A 90.1(2) . . ?
F00N P008 F00E 178.4(3) . . ?
F00N P008 F00J 91.3(2) . . ?
F00N P008 F00K 91.1(2) . . ?
F00N P008 F00M 89.6(2) . . ?
F01F P009 F01Y 89.3(3) . . ?
F01F P009 F02J 90.7(3) . . ?
F01F P009 F033 173.9(4) . . ?
F01Y P009 F02J 84.8(4) . . ?
F02Y P009 F01F 93.4(4) . . ?
F02Y P009 F01Y 172.8(4) . . ?
F02Y P009 F02J 88.5(4) . . ?
F02Y P009 F033 92.3(4) . . ?
F033 P009 F01Y 85.3(3) . . ?
F033 P009 F02J 91.7(4) . . ?
F037 P009 F01F 89.3(4) . . ?
F037 P009 F01Y 100.7(5) . . ?
F037 P009 F02J 174.5(5) . . ?
F037 P009 F02Y 86.0(5) . . ?
F037 P009 F033 88.9(4) . . ?
C00Q N00B Ru01 122.3(3) . . ?
C00Q N00B C01B 115.4(4) . . ?
C01B N00B Ru01 122.3(3) . . ?
C00T N00C Ru01 120.6(3) . . ?
C00V N00C Ru01 123.5(3) . . ?
C00V N00C C00T 115.7(3) . . ?
C00S N00F Ru01 123.0(3) . . ?
C00S N00F C015 114.4(4) . . ?
C015 N00F Ru01 122.1(3) . . ?
C00R N00G Fe02 174.1(3) . . ?
C00O N00H Fe03 173.6(3) . . ?
C00W N00I Ru01 122.5(3) . . ?
C00W N00I C010 115.1(4) . . ?
C010 N00I Ru01 122.3(3) . . ?
N00H C00O Ru01 176.1(3) . . ?
C011 N00P C02D 120.1(5) . . ?
C011 N00P C034 120.9(5) . . ?
C034 N00P C02D 117.9(5) . . ?
N00B C00Q H00Q 118.0 . . ?
N00B C00Q C013 124.0(5) . . ?
C013 C00Q H00Q 118.0 . . ?
N00G C00R Ru01 174.3(3) . . ?
N00F C00S H00S 117.4 . . ?
N00F C00S C017 125.2(4) . . ?
C017 C00S H00S 117.4 . . ?
N00C C00T H00T 118.0 . . ?
N00C C00T C00X 124.1(4) . . ?
C00X C00T H00T 118.0 . . ?
C016 N00U C02M 120.6(4) . . ?
C016 N00U C03C 121.8(4) . . ?
C02M N00U C03C 117.5(4) . . ?
N00C C00V H00V 118.0 . . ?
N00C C00V C00Z 124.0(4) . . ?
C00Z C00V H00V 118.0 . . ?
N00I C00W H00W 117.7 . . ?
N00I C00W C01N 124.6(4) . . ?
C01N C00W H00W 117.7 . . ?
C00T C00X H00X 119.7 . . ?
C00T C00X C016 120.6(4) . . ?
C016 C00X H00X 119.7 . . ?
C01D C00Y P005 122.6(4) . . ?
C01D C00Y C01I 117.6(5) . . ?
C01I C00Y P005 118.9(3) . . ?
C00V C00Z H00Z 119.8 . . ?
C00V C00Z C016 120.4(4) . . ?
C016 C00Z H00Z 119.8 . . ?
N00I C010 H010 118.2 . . ?
N00I C010 C01Z 123.6(4) . . ?
C01Z C010 H010 118.2 . . ?
N00P C011 C017 122.4(5) . . ?
N00P C011 C01M 122.9(5) . . ?
C01M C011 C017 114.8(4) . . ?
C01K C012 P004 120.8(4) . . ?
C01K C012 C02N 118.0(5) . . ?
C02N C012 P004 121.2(4) . . ?
C00Q C013 H013 119.9 . . ?
C00Q C013 C01J 120.2(5) . . ?
C01J C013 H013 119.9 . . ?
P004 C014 H01A 110.1 . . ?
P004 C014 H01B 110.1 . . ?
H01A C014 H01B 108.5 . . ?
C01G C014 P004 107.8(3) . . ?
C01G C014 H01A 110.1 . . ?
C01G C014 H01B 110.1 . . ?
N00F C015 H015 117.8 . . ?
C01M C015 N00F 124.5(4) . . ?
C01M C015 H015 117.8 . . ?
N00U C016 C00X 121.8(4) . . ?
N00U C016 C00Z 123.0(4) . . ?
C00Z C016 C00X 115.2(4) . . ?
C00S C017 C011 120.3(4) . . ?
C00S C017 H017 119.8 . . ?
C011 C017 H017 119.8 . . ?
C01P C018 P005 121.5(4) . . ?
C029 C018 P005 120.1(4) . . ?
C029 C018 C01P 118.3(5) . . ?
C021 C019 P007 121.0(4) . . ?
C024 C019 P007 120.4(4) . . ?
C024 C019 C021 118.5(5) . . ?
C01H C01A H01C 120.2 . . ?
C01W C01A H01C 120.2 . . ?
C01W C01A C01H 119.7(5) . . ?
N00B C01B H01D 117.9 . . ?
N00B C01B C01S 124.1(5) . . ?
C01S C01B H01D 117.9 . . ?
Fe02 C01C H01E 125.0 . . ?
C01R C01C Fe02 70.4(3) . . ?
C01R C01C H01E 126.0 . . ?
C01R C01C C01U 108.0(5) . . ?
C01U C01C Fe02 70.2(3) . . ?
C01U C01C H01E 126.0 . . ?
C00Y C01D H01F 120.2 . . ?
C01W C01D C00Y 119.6(5) . . ?
C01W C01D H01F 120.2 . . ?
C028 C01E P006 119.7(4) . . ?
C028 C01E C02C 120.2(5) . . ?
C02C C01E P006 120.1(4) . . ?
P007 C01G H01G 109.8 . . ?
P007 C01G H01H 109.8 . . ?
C014 C01G P007 109.4(3) . . ?
C014 C01G H01G 109.8 . . ?
C014 C01G H01H 109.8 . . ?
H01G C01G H01H 108.2 . . ?
C01A C01H H01I 120.3 . . ?
C01I C01H C01A 119.5(5) . . ?
C01I C01H H01I 120.3 . . ?
C00Y C01I H01J 118.9 . . ?
C01H C01I C00Y 122.1(5) . . ?
C01H C01I H01J 118.9 . . ?
C013 C01J C01S 116.3(4) . . ?
N01O C01J C013 122.8(5) . . ?
N01O C01J C01S 120.8(5) . . ?
C012 C01K H01K 119.3 . . ?
C02L C01K C012 121.3(5) . . ?
C02L C01K H01K 119.3 . . ?
C023 C01L P004 122.4(4) . . ?
C023 C01L C02T 118.1(4) . . ?
C02T C01L P004 119.5(4) . . ?
C011 C01M H01M 119.6 . . ?
C015 C01M C011 120.8(4) . . ?
C015 C01M H01M 119.6 . . ?
C00W C01N H01N 119.7 . . ?
C00W C01N C025 120.6(5) . . ?
C025 C01N H01N 119.7 . . ?
C01J N01O C03D 120.6(6) . . ?
C01J N01O C03K 119.8(6) . . ?
C03K N01O C03D 118.3(5) . . ?
C018 C01P H01P 120.2 . . ?
C02W C01P C018 119.6(6) . . ?
C02W C01P H01P 120.2 . . ?
C02R C01Q P007 120.4(5) . . ?
C02R C01Q C02X 117.7(6) . . ?
C02X C01Q P007 121.6(5) . . ?
Fe02 C01R H01R 125.1 . . ?
C01C C01R Fe02 71.1(3) . . ?
C01C C01R H01R 125.5 . . ?
C01C C01R C02F 109.1(6) . . ?
C02F C01R Fe02 69.9(3) . . ?
C02F C01R H01R 125.5 . . ?
C01B C01S C01J 120.0(5) . . ?
C01B C01S H01S 120.0 . . ?
C01J C01S H01S 120.0 . . ?
C02Q C01T P006 117.8(5) . . ?
C02V C01T P006 122.9(5) . . ?
C02V C01T C02Q 119.2(6) . . ?
Fe02 C01U H01U 124.2 . . ?
C01C C01U Fe02 70.7(3) . . ?
C01C C01U H01U 126.2 . . ?
C01C C01U C02H 107.7(5) . . ?
C02H C01U Fe02 70.6(3) . . ?
C02H C01U H01U 126.2 . . ?
Fe03 C01V H01V 124.9 . . ?
C027 C01V Fe03 70.5(3) . . ?
C027 C01V H01V 125.8 . . ?
C027 C01V C02B 108.3(5) . . ?
C02B C01V Fe03 70.3(3) . . ?
C02B C01V H01V 125.8 . . ?
C01A C01W C01D 121.5(5) . . ?
C01A C01W H01W 119.2 . . ?
C01D C01W H01W 119.2 . . ?
C025 N01X C03H 120.4(5) . . ?
C025 N01X C03M 121.0(6) . . ?
C03M N01X C03H 118.6(5) . . ?
C010 C01Z H01Z 119.1 . . ?
C010 C01Z C025 121.8(5) . . ?
C025 C01Z H01Z 119.1 . . ?
C019 C021 H021 120.2 . . ?
C019 C021 C035 119.5(6) . . ?
C035 C021 H021 120.2 . . ?
P006 C022 H02A 109.6 . . ?
P006 C022 H02B 109.6 . . ?
H02A C022 H02B 108.1 . . ?
C026 C022 P006 110.4(3) . . ?
C026 C022 H02A 109.6 . . ?
C026 C022 H02B 109.6 . . ?
C01L C023 H023 119.3 . . ?
C01L C023 C02S 121.4(5) . . ?
C02S C023 H023 119.3 . . ?
C019 C024 H024 119.5 . . ?
C02Z C024 C019 121.0(6) . . ?
C02Z C024 H024 119.5 . . ?
C01N C025 C01Z 114.1(4) . . ?
N01X C025 C01N 121.7(5) . . ?
N01X C025 C01Z 124.1(5) . . ?
P005 C026 H02C 109.5 . . ?
P005 C026 H02D 109.5 . . ?
C022 C026 P005 110.6(3) . . ?
C022 C026 H02C 109.5 . . ?
C022 C026 H02D 109.5 . . ?
H02C C026 H02D 108.1 . . ?
Fe03 C027 H027 125.7 . . ?
C01V C027 Fe03 71.0(3) . . ?
C01V C027 H027 125.6 . . ?
C01V C027 C02I 108.8(5) . . ?
C02I C027 Fe03 69.3(3) . . ?
C02I C027 H027 125.6 . . ?
C01E C028 H028 120.2 . . ?
C01E C028 C02A 119.6(5) . . ?
C02A C028 H028 120.2 . . ?
C018 C029 H029 119.7 . . ?
C018 C029 C02E 120.7(6) . . ?
C02E C029 H029 119.7 . . ?
C028 C02A H02E 119.5 . . ?
C02K C02A C028 121.0(6) . . ?
C02K C02A H02E 119.5 . . ?
Fe03 C02B H02F 125.4 . . ?
C01V C02B Fe03 70.6(3) . . ?
C01V C02B H02F 125.9 . . ?
C01V C02B C02U 108.2(5) . . ?
C02U C02B Fe03 69.8(3) . . ?
C02U C02B H02F 125.9 . . ?
C01E C02C H02G 120.6 . . ?
C01E C02C C036 118.8(6) . . ?
C036 C02C H02G 120.6 . . ?
N00P C02D H02H 109.5 . . ?
N00P C02D H02I 109.5 . . ?
N00P C02D H02J 109.5 . . ?
H02H C02D H02I 109.5 . . ?
H02H C02D H02J 109.5 . . ?
H02I C02D H02J 109.5 . . ?
C029 C02E H02K 119.4 . . ?
C030 C02E C029 121.3(6) . . ?
C030 C02E H02K 119.4 . . ?
Fe02 C02F H02L 123.3 . . ?
C01R C02F Fe02 71.0(3) . . ?
C01R C02F H02L 126.3 . . ?
C01R C02F C02H 107.4(6) . . ?
C02H C02F Fe02 71.1(3) . . ?
C02H C02F H02L 126.3 . . ?
C02T C02G H02M 120.2 . . ?
C02T C02G C032 119.6(6) . . ?
C032 C02G H02M 120.2 . . ?
Fe02 C02H H02N 125.7 . . ?
C01U C02H Fe02 70.2(3) . . ?
C01U C02H H02N 126.1 . . ?
C02F C02H Fe02 69.5(3) . . ?
C02F C02H C01U 107.8(5) . . ?
C02F C02H H02N 126.1 . . ?
Fe03 C02I H02O 124.0 . . ?
C027 C02I Fe03 70.6(3) . . ?
C027 C02I H02O 126.4 . . ?
C02U C02I Fe03 70.7(3) . . ?
C02U C02I C027 107.3(5) . . ?
C02U C02I H02O 126.4 . . ?
C02A C02K H02P 120.3 . . ?
C02A C02K C036 119.4(6) . . ?
C036 C02K H02P 120.3 . . ?
C01K C02L H02Q 119.8 . . ?
C02P C02L C01K 120.3(5) . . ?
C02P C02L H02Q 119.8 . . ?
N00U C02M H02R 109.5 . . ?
N00U C02M H02S 109.5 . . ?
N00U C02M H02T 109.5 . . ?
H02R C02M H02S 109.5 . . ?
H02R C02M H02T 109.5 . . ?
H02S C02M H02T 109.5 . . ?
C012 C02N H02U 120.2 . . ?
C038 C02N C012 119.6(5) . . ?
C038 C02N H02U 120.2 . . ?
C02L C02P H02V 120.3 . . ?
C038 C02P C02L 119.3(5) . . ?
C038 C02P H02V 120.3 . . ?
C01T C02Q H02W 120.5 . . ?
C039 C02Q C01T 118.9(8) . . ?
C039 C02Q H02W 120.5 . . ?
C01Q C02R H02X 120.2 . . ?
C01Q C02R C03B 119.6(7) . . ?
C03B C02R H02X 120.2 . . ?
C023 C02S H02Y 120.4 . . ?
C032 C02S C023 119.1(6) . . ?
C032 C02S H02Y 120.4 . . ?
C01L C02T H02Z 119.7 . . ?
C02G C02T C01L 120.5(5) . . ?
C02G C02T H02Z 119.7 . . ?
Fe03 C02U H02 125.2 . . ?
C02B C02U Fe03 70.3(3) . . ?
C02B C02U H02 126.3 . . ?
C02I C02U Fe03 69.8(3) . . ?
C02I C02U C02B 107.4(5) . . ?
C02I C02U H02 126.3 . . ?
C01T C02V H1 118.9 . . ?
C01T C02V C03A 122.2(8) . . ?
C03A C02V H1 118.9 . . ?
C01P C02W H2 119.7 . . ?
C01P C02W C030 120.6(6) . . ?
C030 C02W H2 119.7 . . ?
C01Q C02X H3 120.7 . . ?
C03I C02X C01Q 118.5(8) . . ?
C03I C02X H3 120.7 . . ?
C024 C02Z H4 119.7 . . ?
C024 C02Z C031 120.7(6) . . ?
C031 C02Z H4 119.7 . . ?
C02E C030 C02W 119.6(5) . . ?
C02E C030 H030 120.2 . . ?
C02W C030 H030 120.2 . . ?
C02Z C031 H031 120.2 . . ?
C035 C031 C02Z 119.6(6) . . ?
C035 C031 H031 120.2 . . ?
C02G C032 H032 119.5 . . ?
C02S C032 C02G 120.9(6) . . ?
C02S C032 H032 119.5 . . ?
N00P C034 H03A 109.5 . . ?
N00P C034 H03B 109.5 . . ?
N00P C034 H03C 109.5 . . ?
H03A C034 H03B 109.5 . . ?
H03A C034 H03C 109.5 . . ?
H03B C034 H03C 109.5 . . ?
C021 C035 H035 119.7 . . ?
C031 C035 C021 120.6(6) . . ?
C031 C035 H035 119.7 . . ?
C02C C036 H036 119.5 . . ?
C02K C036 C02C 121.1(6) . . ?
C02K C036 H036 119.5 . . ?
C02N C038 H038 119.3 . . ?
C02P C038 C02N 121.4(6) . . ?
C02P C038 H038 119.3 . . ?
C02Q C039 H039 120.3 . . ?
C02Q C039 C03F 119.4(8) . . ?
C03F C039 H039 120.3 . . ?
C02V C03A H03D 120.2 . . ?
C03F C03A C02V 119.6(8) . . ?
C03F C03A H03D 120.2 . . ?
C02R C03B H03E 119.6 . . ?
C03E C03B C02R 120.7(8) . . ?
C03E C03B H03E 119.6 . . ?
N00U C03C H03F 109.5 . . ?
N00U C03C H03G 109.5 . . ?
N00U C03C H03H 109.5 . . ?
H03F C03C H03G 109.5 . . ?
H03F C03C H03H 109.5 . . ?
H03G C03C H03H 109.5 . . ?
N01O C03D H03I 109.5 . . ?
N01O C03D H03J 109.5 . . ?
N01O C03D H03K 109.5 . . ?
H03I C03D H03J 109.5 . . ?
H03I C03D H03K 109.5 . . ?
H03J C03D H03K 109.5 . . ?
C03B C03E H03L 120.3 . . ?
C03I C03E C03B 119.4(8) . . ?
C03I C03E H03L 120.3 . . ?
C039 C03F H03M 119.7 . . ?
C03A C03F C039 120.6(7) . . ?
C03A C03F H03M 119.7 . . ?
N01X C03H H03N 109.5 . . ?
N01X C03H H03O 109.5 . . ?
N01X C03H H03P 109.5 . . ?
H03N C03H H03O 109.5 . . ?
H03N C03H H03P 109.5 . . ?
H03O C03H H03P 109.5 . . ?
C02X C03I H03Q 118.0 . . ?
C03E C03I C02X 123.9(9) . . ?
C03E C03I H03Q 118.0 . . ?
N01O C03K H03R 109.5 . . ?
N01O C03K H03S 109.5 . . ?
N01O C03K H03T 109.5 . . ?
H03R C03K H03S 109.5 . . ?
H03R C03K H03T 109.5 . . ?
H03S C03K H03T 109.5 . . ?
N01X C03M H03U 109.5 . . ?
N01X C03M H03V 109.5 . . ?
N01X C03M H03W 109.5 . . ?
H03U C03M H03V 109.5 . . ?
H03U C03M H03W 109.5 . . ?
H03V C03M H03W 109.5 . . ?
Cl2 C4 Cl3 109.9(5) . . ?
Cl2 C4 H4A 109.7 . . ?
Cl2 C4 H4B 109.7 . . ?
Cl3 C4 H4A 109.7 . . ?
Cl3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
Cl1 C1 H1A 111.1 . . ?
Cl1 C1 H1B 111.1 . . ?
Cl4 C1 Cl1 103.4(6) . . ?
Cl4 C1 H1A 111.1 . . ?
Cl4 C1 H1B 111.1 . . ?
H1A C1 H1B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N00B C00Q C013 -177.1(3) . . . . ?
Ru01 N00B C01B C01S 177.2(3) . . . . ?
Ru01 N00C C00T C00X 175.3(4) . . . . ?
Ru01 N00C C00V C00Z -175.3(4) . . . . ?
Ru01 N00F C00S C017 -169.7(4) . . . . ?
Ru01 N00F C015 C01M 169.9(3) . . . . ?
Ru01 N00I C00W C01N -174.2(4) . . . . ?
Ru01 N00I C010 C01Z 174.4(4) . . . . ?
Fe02 P005 C00Y C01D 159.8(3) . . . . ?
Fe02 P005 C00Y C01I -31.3(4) . . . . ?
Fe02 P005 C018 C01P 113.2(4) . . . . ?
Fe02 P005 C018 C029 -64.3(4) . . . . ?
Fe02 P005 C026 C022 -11.9(4) . . . . ?
Fe02 P006 C01E C028 7.3(5) . . . . ?
Fe02 P006 C01E C02C -170.6(4) . . . . ?
Fe02 P006 C01T C02Q -77.8(5) . . . . ?
Fe02 P006 C01T C02V 100.5(4) . . . . ?
Fe02 P006 C022 C026 -41.5(4) . . . . ?
Fe02 C01C C01R C02F 59.9(4) . . . . ?
Fe02 C01C C01U C02H -61.2(3) . . . . ?
Fe02 C01R C02F C02H 62.2(4) . . . . ?
Fe02 C01U C02H C02F -59.6(4) . . . . ?
Fe02 C02F C02H C01U 60.1(4) . . . . ?
Fe03 P004 C012 C01K -3.1(5) . . . . ?
Fe03 P004 C012 C02N 179.7(4) . . . . ?
Fe03 P004 C014 C01G 51.3(3) . . . . ?
Fe03 P004 C01L C023 -122.8(4) . . . . ?
Fe03 P004 C01L C02T 56.8(5) . . . . ?
Fe03 P007 C019 C021 -169.6(4) . . . . ?
Fe03 P007 C019 C024 13.7(5) . . . . ?
Fe03 P007 C01G C014 11.8(4) . . . . ?
Fe03 P007 C01Q C02R 66.4(5) . . . . ?
Fe03 P007 C01Q C02X -107.4(5) . . . . ?
Fe03 C01V C027 C02I 59.2(3) . . . . ?
Fe03 C01V C02B C02U -59.9(3) . . . . ?
Fe03 C027 C02I C02U 61.5(4) . . . . ?
Fe03 C02B C02U C02I -60.2(4) . . . . ?
Fe03 C02I C02U C02B 60.6(4) . . . . ?
P004 C012 C01K C02L -176.5(4) . . . . ?
P004 C012 C02N C038 176.0(5) . . . . ?
P004 C014 C01G P007 -39.0(4) . . . . ?
P004 C01L C023 C02S 173.6(5) . . . . ?
P004 C01L C02T C02G -174.5(5) . . . . ?
P005 C00Y C01D C01W 169.2(4) . . . . ?
P005 C00Y C01I C01H -168.6(4) . . . . ?
P005 C018 C01P C02W 179.5(4) . . . . ?
P005 C018 C029 C02E 179.1(4) . . . . ?
P006 C01E C028 C02A -179.4(5) . . . . ?
P006 C01E C02C C036 -179.4(5) . . . . ?
P006 C01T C02Q C039 175.8(5) . . . . ?
P006 C01T C02V C03A -175.7(5) . . . . ?
P006 C022 C026 P005 33.3(5) . . . . ?
P007 C019 C021 C035 -176.1(5) . . . . ?
P007 C019 C024 C02Z 176.9(5) . . . . ?
P007 C01Q C02R C03B -174.3(5) . . . . ?
P007 C01Q C02X C03I 172.7(6) . . . . ?
N00B C00Q C013 C01J -0.2(7) . . . . ?
N00B C01B C01S C01J 0.0(7) . . . . ?
N00C C00T C00X C016 0.2(8) . . . . ?
N00C C00V C00Z C016 0.1(8) . . . . ?
N00F C00S C017 C011 -1.1(7) . . . . ?
N00F C015 C01M C011 0.9(7) . . . . ?
N00I C00W C01N C025 -0.4(8) . . . . ?
N00I C010 C01Z C025 -0.1(8) . . . . ?
N00P C011 C017 C00S 179.2(4) . . . . ?
N00P C011 C01M C015 -179.1(4) . . . . ?
C00Q N00B C01B C01S -1.0(6) . . . . ?
C00Q C013 C01J N01O -179.3(5) . . . . ?
C00Q C013 C01J C01S -0.8(7) . . . . ?
C00S N00F C015 C01M -2.4(6) . . . . ?
C00T N00C C00V C00Z 0.1(7) . . . . ?
C00T C00X C016 N00U -179.3(5) . . . . ?
C00T C00X C016 C00Z 0.0(8) . . . . ?
C00V N00C C00T C00X -0.3(7) . . . . ?
C00V C00Z C016 N00U 179.1(5) . . . . ?
C00V C00Z C016 C00X -0.1(7) . . . . ?
C00W N00I C010 C01Z -2.2(7) . . . . ?
C00W C01N C025 N01X 179.2(6) . . . . ?
C00W C01N C025 C01Z -1.9(8) . . . . ?
C00Y P005 C018 C01P -16.2(5) . . . . ?
C00Y P005 C018 C029 166.3(4) . . . . ?
C00Y P005 C026 C022 116.9(4) . . . . ?
C00Y C01D C01W C01A -2.0(8) . . . . ?
C010 N00I C00W C01N 2.4(7) . . . . ?
C010 C01Z C025 C01N 2.1(8) . . . . ?
C010 C01Z C025 N01X -179.0(6) . . . . ?
C012 P004 C014 C01G 178.6(3) . . . . ?
C012 P004 C01L C023 103.2(5) . . . . ?
C012 P004 C01L C02T -77.1(5) . . . . ?
C012 C01K C02L C02P 0.6(9) . . . . ?
C012 C02N C038 C02P 0.4(11) . . . . ?
C013 C01J N01O C03D -6.5(8) . . . . ?
C013 C01J N01O C03K -173.3(5) . . . . ?
C013 C01J C01S C01B 0.9(7) . . . . ?
C014 P004 C012 C01K -121.4(4) . . . . ?
C014 P004 C012 C02N 61.5(5) . . . . ?
C014 P004 C01L C023 -6.1(5) . . . . ?
C014 P004 C01L C02T 173.6(5) . . . . ?
C015 N00F C00S C017 2.5(6) . . . . ?
C017 C011 C01M C015 0.6(7) . . . . ?
C018 P005 C00Y C01D -70.7(4) . . . . ?
C018 P005 C00Y C01I 98.2(4) . . . . ?
C018 P005 C026 C022 -139.5(4) . . . . ?
C018 C01P C02W C030 2.1(9) . . . . ?
C018 C029 C02E C030 0.7(9) . . . . ?
C019 P007 C01G C014 -117.4(3) . . . . ?
C019 P007 C01Q C02R -163.2(5) . . . . ?
C019 P007 C01Q C02X 23.0(5) . . . . ?
C019 C021 C035 C031 -1.3(10) . . . . ?
C019 C024 C02Z C031 -0.1(11) . . . . ?
C01A C01H C01I C00Y 0.0(7) . . . . ?
C01B N00B C00Q C013 1.1(6) . . . . ?
C01C C01R C02F Fe02 -60.6(4) . . . . ?
C01C C01R C02F C02H 1.6(6) . . . . ?
C01C C01U C02H Fe02 61.3(3) . . . . ?
C01C C01U C02H C02F 1.7(6) . . . . ?
C01D C00Y C01I C01H 0.9(7) . . . . ?
C01E P006 C01T C02Q 56.0(5) . . . . ?
C01E P006 C01T C02V -125.6(5) . . . . ?
C01E P006 C022 C026 -168.6(4) . . . . ?
C01E C028 C02A C02K -0.1(10) . . . . ?
C01E C02C C036 C02K -2.5(11) . . . . ?
C01G P007 C019 C021 -46.1(5) . . . . ?
C01G P007 C019 C024 137.1(5) . . . . ?
C01G P007 C01Q C02R -55.3(5) . . . . ?
C01G P007 C01Q C02X 130.9(5) . . . . ?
C01H C01A C01W C01D 2.9(8) . . . . ?
C01I C00Y C01D C01W 0.1(7) . . . . ?
C01K C012 C02N C038 -1.3(9) . . . . ?
C01K C02L C02P C038 -1.4(10) . . . . ?
C01L P004 C012 C01K 130.0(4) . . . . ?
C01L P004 C012 C02N -47.2(5) . . . . ?
C01L P004 C014 C01G -73.9(3) . . . . ?
C01L C023 C02S C032 2.4(10) . . . . ?
C01M C011 C017 C00S -0.6(7) . . . . ?
N01O C01J C01S C01B 179.4(5) . . . . ?
C01P C018 C029 C02E 1.6(8) . . . . ?
C01P C02W C030 C02E 0.2(10) . . . . ?
C01Q P007 C019 C021 63.1(5) . . . . ?
C01Q P007 C019 C024 -113.6(5) . . . . ?
C01Q P007 C01G C014 136.0(3) . . . . ?
C01Q C02R C03B C03E 1.7(11) . . . . ?
C01Q C02X C03I C03E 1.5(14) . . . . ?
C01R C01C C01U Fe02 60.5(3) . . . . ?
C01R C01C C01U C02H -0.7(5) . . . . ?
C01R C02F C02H Fe02 -62.1(4) . . . . ?
C01R C02F C02H C01U -2.0(6) . . . . ?
C01S C01J N01O C03D 175.1(5) . . . . ?
C01S C01J N01O C03K 8.3(8) . . . . ?
C01T P006 C01E C028 -126.1(5) . . . . ?
C01T P006 C01E C02C 56.0(5) . . . . ?
C01T P006 C022 C026 86.4(4) . . . . ?
C01T C02Q C039 C03F 0.5(10) . . . . ?
C01T C02V C03A C03F -0.4(10) . . . . ?
C01U C01C C01R Fe02 -60.4(3) . . . . ?
C01U C01C C01R C02F -0.5(6) . . . . ?
C01V C027 C02I Fe03 -60.2(3) . . . . ?
C01V C027 C02I C02U 1.3(6) . . . . ?
C01V C02B C02U Fe03 60.4(3) . . . . ?
C01V C02B C02U C02I 0.1(6) . . . . ?
C01W C01A C01H C01I -1.8(8) . . . . ?
C021 C019 C024 C02Z 0.0(9) . . . . ?
C022 P006 C01E C028 125.8(5) . . . . ?
C022 P006 C01E C02C -52.1(5) . . . . ?
C022 P006 C01T C02Q 161.7(4) . . . . ?
C022 P006 C01T C02V -20.0(5) . . . . ?
C023 C01L C02T C02G 5.2(9) . . . . ?
C023 C02S C032 C02G 2.3(11) . . . . ?
C024 C019 C021 C035 0.7(9) . . . . ?
C024 C02Z C031 C035 -0.5(11) . . . . ?
C026 P005 C00Y C01D 35.5(4) . . . . ?
C026 P005 C00Y C01I -155.6(4) . . . . ?
C026 P005 C018 C01P -124.2(4) . . . . ?
C026 P005 C018 C029 58.4(5) . . . . ?
C027 C01V C02B Fe03 60.5(3) . . . . ?
C027 C01V C02B C02U 0.7(6) . . . . ?
C027 C02I C02U Fe03 -61.5(3) . . . . ?
C027 C02I C02U C02B -0.9(6) . . . . ?
C028 C01E C02C C036 2.8(9) . . . . ?
C028 C02A C02K C036 0.4(11) . . . . ?
C029 C018 C01P C02W -2.9(8) . . . . ?
C029 C02E C030 C02W -1.6(10) . . . . ?
C02A C02K C036 C02C 1.0(11) . . . . ?
C02B C01V C027 Fe03 -60.4(3) . . . . ?
C02B C01V C027 C02I -1.2(6) . . . . ?
C02C C01E C028 C02A -1.5(9) . . . . ?
C02D N00P C011 C017 -173.3(5) . . . . ?
C02D N00P C011 C01M 6.5(7) . . . . ?
C02L C02P C038 C02N 0.9(11) . . . . ?
C02M N00U C016 C00X -174.4(6) . . . . ?
C02M N00U C016 C00Z 6.4(9) . . . . ?
C02N C012 C01K C02L 0.8(8) . . . . ?
C02Q C01T C02V C03A 2.6(9) . . . . ?
C02Q C039 C03F C03A 1.7(11) . . . . ?
C02R C01Q C02X C03I -1.2(10) . . . . ?
C02R C03B C03E C03I -1.5(13) . . . . ?
C02T C01L C023 C02S -6.1(9) . . . . ?
C02T C02G C032 C02S -3.2(12) . . . . ?
C02V C01T C02Q C039 -2.6(9) . . . . ?
C02V C03A C03F C039 -1.8(11) . . . . ?
C02X C01Q C02R C03B -0.3(9) . . . . ?
C02Z C031 C035 C021 1.3(11) . . . . ?
C032 C02G C02T C01L -0.7(11) . . . . ?
C034 N00P C011 C017 -5.6(8) . . . . ?
C034 N00P C011 C01M 174.1(5) . . . . ?
C03B C03E C03I C02X -0.1(16) . . . . ?
C03C N00U C016 C00X 2.9(9) . . . . ?
C03C N00U C016 C00Z -176.4(6) . . . . ?
C03H N01X C025 C01N -2.6(11) . . . . ?
C03H N01X C025 C01Z 178.6(7) . . . . ?
C03M N01X C025 C01N 179.0(8) . . . . ?
C03M N01X C025 C01Z 0.2(11) . . . . ?

_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 0.000 0.000 0.500 210.8 69.6 ?
2 0.488 0.277 0.301 401.6 113.3 ?
3 -0.512 0.223 0.801 401.6 113.2 ?
4 0.000 0.500 1.000 210.8 69.6 ?
5 -0.488 0.777 0.199 401.6 112.8 ?
6 0.512 0.723 0.699 401.6 112.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Efflorescent,Oxygen-sensitive
####################################################################### 
# 
# 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_zj-cp4fe
_database_code_depnum_ccdc_archive 'CCDC 2103454'
loop_
_audit_author_name
_audit_author_address
'Yu-Ying Yang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H114 Fe2 N10 P4 Ru, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C101 H116 Cl2 F12 Fe2 N10 P6 Ru'
_chemical_formula_weight         2167.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPFRuFeCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2760 2.5770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2590 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0770 2.5630 '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                   13.16908(10)
_cell_length_b                   53.1540(5)
_cell_length_c                   14.27640(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.4916(7)
_cell_angle_gamma                90
_cell_volume                     9974.77(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    52190
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      60.4830
_cell_measurement_theta_min      2.7770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4480
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            81603
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.909
_diffrn_reflns_theta_min         2.791
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00 104.02   0.38    0.07    --   72.34-115.00 128.00  229
  2  ω     83.00 109.22   0.38    0.07    --   72.34 169.00   2.00   69
  3  ω     90.00 115.08   0.38    0.07    --   72.34 115.00-141.00   66
  4  ω   -114.00 -90.06   0.38    0.07    --  -75.15 169.00   2.00   63
  5  ω    -84.00 -56.64   0.38    0.07    --  -75.15 115.00-141.00   72
  6  ω   -148.00 -95.94   0.38    0.07    --  -75.15-115.00 128.00  137
  7  ω     17.00  64.50   0.38    0.04    --   -1.41  38.00-180.00  125
  8  ω     35.00  70.34   0.38    0.04    --   -1.41  38.00  90.00   93
  9  ω    -39.00   4.32   0.38    0.04    --   -1.41 -38.00-180.00  114
 10  ω     10.00  40.02   0.38    0.07    --   72.34 -57.00 150.00   79
 11  ω     -1.00  24.08   0.38    0.07    --   72.34 -19.00-180.00   66
 12  ω     72.00 108.86   0.38    0.07    --   72.34-125.00-150.00   97
 13  ω      1.00  65.22   0.38    0.07    --   72.34 -57.00 120.00  169
 14  ω     -3.00  22.08   0.38    0.07    --   72.34 -19.00 -90.00   66
 15  ω     -2.00  23.08   0.38    0.07    --   72.34 -19.00 150.00   66
 16  ω     -3.00  22.08   0.38    0.07    --   72.34 -19.00 -60.00   66
 17  ω     49.00 143.24   0.38    0.07    --   72.34  77.00-150.00  248
 18  ω    -26.00  -0.92   0.38    0.07    --  -75.15  19.00-180.00   66
 19  ω    -55.00  -7.88   0.38    0.07    --  -75.15  57.00-150.00  124
 20  ω    -25.00  -0.68   0.38    0.07    --  -75.15  19.00 150.00   64
 21  ω    -26.00  -0.92   0.38    0.07    --  -75.15  19.00-150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0016948000
_diffrn_orient_matrix_UB_12      -0.0246938000
_diffrn_orient_matrix_UB_13      0.0184301000
_diffrn_orient_matrix_UB_21      -0.0881467000
_diffrn_orient_matrix_UB_22      0.0028609000
_diffrn_orient_matrix_UB_23      0.0408371000
_diffrn_orient_matrix_UB_31      -0.0510245000
_diffrn_orient_matrix_UB_32      -0.0041014000
_diffrn_orient_matrix_UB_33      -0.0826318000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18478
_reflns_number_total             20380
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XS n/a (Sheldrick, 2008)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1278
_refine_ls_number_reflns         20380
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+10.8921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0799
_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
 Cl3-C102 = Cl4-C102
 1.771 with sigma of 0.01
 C102-Cl4
 1.78 with sigma of 0.01
 C102-Cl3
 1.78 with sigma of 0.01
 C101-Cl2
 1.78 with sigma of 0.01
 C101-Cl1
 1.78 with sigma of 0.01
 Cl1-Cl2
 2.9 with sigma of 0.01
 Cl3-Cl4
 2.9 with sigma of 0.01
 P7-F13 \\sim P7-F14 \\sim P7-F15 \\sim P7-F16 \\sim P7-F17 \\sim P7-F18
 with sigma of 0.02
 F13-F14 \\sim F13-F16 \\sim F13-F17 \\sim F13-F18 \\sim F15-F14 \\sim F15-F16
\\sim F15-F17 \\sim F15-F18
 with sigma of 0.04
 F13-F15 \\sim F14-F16 \\sim F18-F17
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl4 \\sim C102: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
P7 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(P7) = Uanis(P6)
Uanis(F7) = Uanis(F13)
Uanis(F11) = Uanis(F14)
Uanis(F10) = Uanis(F16)
Uanis(F9) = Uanis(F17)
Uanis(F8) = Uanis(F18)
4. Rigid body (RIGU) restrains
 Cl3, Cl4, C102
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P7, F13, F14, F15, F16, F17, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl3)=Sof(Cl4)=Sof(C102)=Sof(H10C)=Sof(H10D)=Sof(P7)=Sof(F13)=Sof(F14)=
 Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=1-FVAR(1)
 Sof(Cl2)=Sof(Cl1)=Sof(C101)=Sof(H10A)=Sof(H10B)=Sof(P6)=Sof(F7)=Sof(F11)=
 Sof(F12)=Sof(F10)=Sof(F9)=Sof(F8)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C76(H76A,H76B), C40(H40A,H40B), C41(H41A,H41B), C101(H10A,
 H10B), C102(H10C,H10D)
6.b Aromatic/amide H refined with riding coordinates:
 C94(H94), C91(H91), C88(H88), C90(H90), C93(H93), C85(H85), C86(H86),
 C92(H92), C84(H84), C87(H87), C66(H66), C81(H81), C97(H97), C80(H80), C96(H96),
  C100(H100), C31(H31), C99(H99), C98(H98), C82(H82), C79(H79), C14(H14),
 C21(H21), C4(H4), C10(H10), C64(H64), C3(H3), C13(H13), C11(H11), C28(H28),
 C61(H61), C7(H7), C24(H24), C44(H44), C53(H53), C43(H43), C20(H20), C55(H55),
 C17(H17), C18(H18), C25(H25), C63(H63), C27(H27), C45(H45), C56(H56), C65(H65),
  C62(H62), C78(H78), C52(H52), C59(H59), C57(H57), C51(H51), C58(H58), C6(H6),
 C49(H49), C47(H47), C46(H46), C50(H50)
6.c Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C72(H72A,H72B,
 H72C), C39(H39A,H39B,H39C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C8(H8A,
 H8B,H8C), C15(H15A,H15B,H15C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C), C9(H9A,H9B,H9C),
  C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.80617(2) 0.62619(2) 0.52751(2) 0.01153(4) Uani 1 1 d . . . . .
Fe2 Fe 0.63025(2) 0.68619(2) 0.75321(2) 0.01226(6) Uani 1 1 d . . . . .
Fe1 Fe 0.95839(2) 0.56715(2) 0.28648(2) 0.01329(6) Uani 1 1 d . . . . .
P4 P 0.64884(4) 0.71929(2) 0.66379(3) 0.01379(10) Uani 1 1 d . . . . .
P1 P 0.82405(4) 0.54281(2) 0.30399(3) 0.01560(10) Uani 1 1 d . . . . .
P2 P 0.85899(4) 0.58586(2) 0.17613(3) 0.01469(10) Uani 1 1 d . . . . .
N1 N 0.90440(12) 0.58987(3) 0.37828(11) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.69973(12) 0.66385(3) 0.66903(11) 0.0132(3) Uani 1 1 d . . . . .
C2 C 0.73973(14) 0.65012(4) 0.61991(13) 0.0130(4) Uani 1 1 d . . . . .
C1 C 0.86954(14) 0.60289(4) 0.43299(13) 0.0132(4) Uani 1 1 d . . . . .
P3 P 0.48963(4) 0.68025(2) 0.66091(3) 0.01314(10) Uani 1 1 d . . . . .
N3 N 0.93392(12) 0.62168(3) 0.62171(11) 0.0139(3) Uani 1 1 d . . . . .
N7 N 0.67880(12) 0.63134(3) 0.43282(11) 0.0137(3) Uani 1 1 d . . . . .
N5 N 0.88209(12) 0.65670(3) 0.46978(11) 0.0149(3) Uani 1 1 d . . . . .
N9 N 0.73280(12) 0.59550(3) 0.58869(11) 0.0145(3) Uani 1 1 d . . . . .
C94 C 0.50155(16) 0.75573(4) 0.70129(15) 0.0210(4) Uani 1 1 d . . . . .
H94 H 0.455312 0.744817 0.670761 0.025 Uiso 1 1 calc R U . . .
C91 C 0.63650(18) 0.78842(4) 0.79212(16) 0.0251(5) Uani 1 1 d . . . . .
H91 H 0.682357 0.799546 0.822002 0.030 Uiso 1 1 calc R U . . .
C88 C 0.33143(16) 0.71314(4) 0.59315(15) 0.0200(4) Uani 1 1 d . . . . .
H88 H 0.358056 0.711553 0.534587 0.024 Uiso 1 1 calc R U . . .
C90 C 0.67193(16) 0.76628(4) 0.75435(15) 0.0209(4) Uani 1 1 d . . . . .
H90 H 0.741035 0.762558 0.760147 0.025 Uiso 1 1 calc R U . . .
C93 C 0.46662(17) 0.77788(4) 0.73960(16) 0.0239(5) Uani 1 1 d . . . . .
H93 H 0.397665 0.781770 0.734061 0.029 Uiso 1 1 calc R U . . .
C85 C 0.24585(17) 0.71646(5) 0.76451(16) 0.0265(5) Uani 1 1 d . . . . .
H85 H 0.215594 0.717185 0.821633 0.032 Uiso 1 1 calc R U . . .
C86 C 0.20802(17) 0.73103(4) 0.68999(16) 0.0266(5) Uani 1 1 d . . . . .
H86 H 0.154560 0.742109 0.697852 0.032 Uiso 1 1 calc R U . . .
C89 C 0.60463(15) 0.74954(4) 0.70771(14) 0.0164(4) Uani 1 1 d . . . . .
C92 C 0.53435(18) 0.79414(4) 0.78596(15) 0.0235(5) Uani 1 1 d . . . . .
H92 H 0.511121 0.808842 0.812794 0.028 Uiso 1 1 calc R U . . .
C84 C 0.32850(16) 0.70081(4) 0.75444(15) 0.0206(4) Uani 1 1 d . . . . .
H84 H 0.353652 0.691163 0.805023 0.025 Uiso 1 1 calc R U . . .
C87 C 0.24994(16) 0.72906(4) 0.60376(16) 0.0234(5) Uani 1 1 d . . . . .
H87 H 0.223332 0.738427 0.553013 0.028 Uiso 1 1 calc R U . . .
P5 P 1.16299(4) 0.69520(2) 0.04261(4) 0.02472(12) Uani 1 1 d . . . . .
F3 F 1.15532(12) 0.72179(3) -0.01178(10) 0.0359(3) Uani 1 1 d . . . . .
F2 F 1.25106(12) 0.68657(3) -0.02178(11) 0.0438(4) Uani 1 1 d . . . . .
F1 F 1.17021(13) 0.66885(3) 0.09594(13) 0.0491(4) Uani 1 1 d . . . . .
F6 F 1.07994(13) 0.68408(3) -0.03007(14) 0.0578(5) Uani 1 1 d . . . . .
F4 F 1.07633(13) 0.70437(3) 0.10903(12) 0.0509(4) Uani 1 1 d . . . . .
F5 F 1.24559(13) 0.70664(4) 0.11659(12) 0.0538(5) Uani 1 1 d . . . . .
C95 C 0.77484(15) 0.72815(4) 0.62722(14) 0.0170(4) Uani 1 1 d . . . . .
C34 C 1.10895(15) 0.57965(4) 0.32189(16) 0.0219(4) Uani 1 1 d . . . . .
C66 C 0.69804(16) 0.70457(4) 0.87001(14) 0.0200(4) Uani 1 1 d . . . . .
H66 H 0.730374 0.720071 0.866782 0.024 Uiso 1 1 calc R U . . .
C81 C 0.43398(18) 0.60448(4) 0.68196(17) 0.0279(5) Uani 1 1 d . . . . .
H81 H 0.466427 0.590611 0.709927 0.033 Uiso 1 1 calc R U . . .
C97 C 0.88391(17) 0.75671(4) 0.54856(15) 0.0213(4) Uani 1 1 d . . . . .
H97 H 0.892491 0.771305 0.514005 0.026 Uiso 1 1 calc R U . . .
C80 C 0.34024(19) 0.60170(5) 0.63380(17) 0.0305(5) Uani 1 1 d . . . . .
H80 H 0.310272 0.585880 0.628522 0.037 Uiso 1 1 calc R U . . .
C96 C 0.78801(16) 0.74996(4) 0.57385(14) 0.0198(4) Uani 1 1 d . . . . .
H96 H 0.732122 0.759876 0.555481 0.024 Uiso 1 1 calc R U . . .
C74 C 0.85675(17) 0.67570(5) 0.85759(16) 0.0291(5) Uani 1 1 d . . . . .
H74A H 0.866752 0.663280 0.810224 0.044 Uiso 1 1 calc R U . . .
H74B H 0.883185 0.669527 0.917392 0.044 Uiso 1 1 calc R U . . .
H74C H 0.891672 0.690897 0.842591 0.044 Uiso 1 1 calc R U . . .
C71 C 0.52211(18) 0.72134(4) 0.91419(15) 0.0243(5) Uani 1 1 d . . . . .
H71A H 0.546164 0.737385 0.894051 0.036 Uiso 1 1 calc R U . . .
H71B H 0.520231 0.721230 0.981306 0.036 Uiso 1 1 calc R U . . .
H71C H 0.454975 0.718390 0.886338 0.036 Uiso 1 1 calc R U . . .
C100 C 0.85850(15) 0.71319(4) 0.65168(14) 0.0176(4) Uani 1 1 d . . . . .
H100 H 0.850251 0.698563 0.686154 0.021 Uiso 1 1 calc R U . . .
C31 C 1.06573(16) 0.53833(4) 0.30388(15) 0.0214(4) Uani 1 1 d . . . . .
H31 H 1.048972 0.521755 0.316965 0.026 Uiso 1 1 calc R U . . .
C68 C 0.57529(15) 0.67443(4) 0.88487(13) 0.0172(4) Uani 1 1 d . . . . .
C99 C 0.95464(16) 0.71988(4) 0.62507(14) 0.0197(4) Uani 1 1 d . . . . .
H99 H 1.010312 0.709660 0.641169 0.024 Uiso 1 1 calc R U . . .
C69 C 0.66838(16) 0.66217(4) 0.86925(13) 0.0185(4) Uani 1 1 d . . . . .
C70 C 0.74558(16) 0.68101(4) 0.86160(13) 0.0199(4) Uani 1 1 d . . . . .
C98 C 0.96746(16) 0.74181(4) 0.57450(14) 0.0207(4) Uani 1 1 d . . . . .
H98 H 1.031990 0.746522 0.557979 0.025 Uiso 1 1 calc R U . . .
C77 C 0.43100(15) 0.64902(4) 0.64787(13) 0.0165(4) Uani 1 1 d . . . . .
C82 C 0.47971(16) 0.62815(4) 0.68845(15) 0.0213(4) Uani 1 1 d . . . . .
H82 H 0.543118 0.629968 0.720099 0.026 Uiso 1 1 calc R U . . .
C79 C 0.29102(18) 0.62234(5) 0.59356(16) 0.0280(5) Uani 1 1 d . . . . .
H79 H 0.227910 0.620384 0.561473 0.034 Uiso 1 1 calc R U . . .
C33 C 1.09936(16) 0.57456(4) 0.22436(16) 0.0238(5) Uani 1 1 d . . . . .
C35 C 1.08944(15) 0.55706(4) 0.37175(15) 0.0210(4) Uani 1 1 d . . . . .
C73 C 0.68793(18) 0.63436(4) 0.86936(15) 0.0249(5) Uani 1 1 d . . . . .
H73A H 0.626788 0.625582 0.882775 0.037 Uiso 1 1 calc R U . . .
H73B H 0.740654 0.630406 0.916449 0.037 Uiso 1 1 calc R U . . .
H73C H 0.708839 0.629310 0.808911 0.037 Uiso 1 1 calc R U . . .
C83 C 0.37445(15) 0.69939(4) 0.66893(14) 0.0164(4) Uani 1 1 d . . . . .
Cl2 Cl 0.39457(11) 0.56937(2) 0.40915(11) 0.0528(3) Uani 0.8445(17) 1 d D . P A
1
Cl1 Cl 0.42040(13) 0.52919(2) 0.27676(11) 0.0810(5) Uani 0.8445(17) 1 d D . P A
1
N4 N 1.18176(14) 0.61300(4) 0.81763(13) 0.0234(4) Uani 1 1 d . . . . .
C14 C 0.83722(15) 0.67870(4) 0.44612(13) 0.0164(4) Uani 1 1 d . . . . .
H14 H 0.767945 0.680253 0.454144 0.020 Uiso 1 1 calc R U . . .
C75 C 0.52927(15) 0.68866(4) 0.54341(13) 0.0150(4) Uani 1 1 d . . . . .
H75A H 0.578941 0.676646 0.523301 0.018 Uiso 1 1 calc R U . . .
H75B H 0.471027 0.688425 0.498427 0.018 Uiso 1 1 calc R U . . .
C21 C 0.58268(15) 0.62996(4) 0.46023(14) 0.0163(4) Uani 1 1 d . . . . .
H21 H 0.573871 0.626003 0.522666 0.020 Uiso 1 1 calc R U . . .
C4 C 1.06214(15) 0.59555(4) 0.69943(14) 0.0170(4) Uani 1 1 d . . . . .
H4 H 1.090329 0.579570 0.706581 0.020 Uiso 1 1 calc R U . . .
C10 C 0.98231(15) 0.65548(4) 0.45689(14) 0.0180(4) Uani 1 1 d . . . . .
H10 H 1.015591 0.640383 0.470889 0.022 Uiso 1 1 calc R U . . .
N8 N 0.42412(14) 0.64612(4) 0.24880(13) 0.0251(4) Uani 1 1 d . . . . .
N6 N 1.04578(14) 0.71816(3) 0.36994(13) 0.0228(4) Uani 1 1 d . . . . .
C64 C 0.93495(18) 0.66060(4) 0.19862(15) 0.0246(5) Uani 1 1 d . . . . .
H64 H 0.988046 0.670055 0.226409 0.029 Uiso 1 1 calc R U . . .
C3 C 0.97936(15) 0.59926(4) 0.63791(13) 0.0159(4) Uani 1 1 d . . . . .
H3 H 0.952844 0.585373 0.605204 0.019 Uiso 1 1 calc R U . . .
C13 C 0.88675(16) 0.69905(4) 0.41085(14) 0.0181(4) Uani 1 1 d . . . . .
H13 H 0.850374 0.713526 0.394022 0.022 Uiso 1 1 calc R U . . .
C11 C 1.03897(16) 0.67502(4) 0.42441(14) 0.0191(4) Uani 1 1 d . . . . .
H11 H 1.108432 0.672989 0.418504 0.023 Uiso 1 1 calc R U . . .
C60 C 0.85573(15) 0.62023(4) 0.16858(13) 0.0168(4) Uani 1 1 d . . . . .
C28 C 0.74289(15) 0.59103(4) 0.68177(14) 0.0163(4) Uani 1 1 d . . . . .
H28 H 0.787808 0.601106 0.717832 0.020 Uiso 1 1 calc R U . . .
C12 C 0.99194(16) 0.69812(4) 0.40009(13) 0.0179(4) Uani 1 1 d . . . . .
C61 C 0.77849(16) 0.63232(4) 0.11358(14) 0.0201(4) Uani 1 1 d . . . . .
H61 H 0.726201 0.622901 0.084257 0.024 Uiso 1 1 calc R U . . .
C7 C 0.97715(15) 0.64131(4) 0.66889(14) 0.0167(4) Uani 1 1 d . . . . .
H7 H 0.949090 0.657161 0.657639 0.020 Uiso 1 1 calc R U . . .
C24 C 0.66806(15) 0.58011(4) 0.53966(14) 0.0168(4) Uani 1 1 d . . . . .
H24 H 0.660883 0.582192 0.474920 0.020 Uiso 1 1 calc R U . . .
C19 C 0.50604(16) 0.64026(4) 0.30770(14) 0.0181(4) Uani 1 1 d . . . . .
C44 C 0.84118(18) 0.52788(4) 0.58669(15) 0.0259(5) Uani 1 1 d . . . . .
H44 H 0.877994 0.533999 0.639510 0.031 Uiso 1 1 calc R U . . .
C76 C 0.57597(15) 0.71515(4) 0.54887(13) 0.0158(4) Uani 1 1 d . . . . .
H76A H 0.522445 0.727673 0.542192 0.019 Uiso 1 1 calc R U . . .
H76B H 0.620866 0.717445 0.498153 0.019 Uiso 1 1 calc R U . . .
C40 C 0.71352(15) 0.56358(4) 0.28316(14) 0.0175(4) Uani 1 1 d . . . . .
H40A H 0.651343 0.553756 0.280315 0.021 Uiso 1 1 calc R U . . .
H40B H 0.710645 0.575615 0.334012 0.021 Uiso 1 1 calc R U . . .
C53 C 0.70345(17) 0.51437(4) 0.16977(15) 0.0227(4) Uani 1 1 d . . . . .
H53 H 0.653500 0.526570 0.175101 0.027 Uiso 1 1 calc R U . . .
C72 C 0.48016(16) 0.66112(4) 0.91036(15) 0.0228(5) Uani 1 1 d . . . . .
H72A H 0.434211 0.673035 0.935408 0.034 Uiso 1 1 calc R U . . .
H72B H 0.497203 0.648443 0.956573 0.034 Uiso 1 1 calc R U . . .
H72C H 0.448285 0.653375 0.855376 0.034 Uiso 1 1 calc R U . . .
C43 C 0.85753(16) 0.53777(4) 0.49835(15) 0.0208(4) Uani 1 1 d . . . . .
H43 H 0.905082 0.550527 0.492708 0.025 Uiso 1 1 calc R U . . .
C20 C 0.49702(15) 0.63397(4) 0.40257(14) 0.0185(4) Uani 1 1 d . . . . .
H20 H 0.433001 0.632543 0.426188 0.022 Uiso 1 1 calc R U . . .
C41 C 0.72388(15) 0.57743(4) 0.19010(14) 0.0172(4) Uani 1 1 d . . . . .
H41A H 0.682714 0.592572 0.188835 0.021 Uiso 1 1 calc R U . . .
H41B H 0.699382 0.566761 0.138425 0.021 Uiso 1 1 calc R U . . .
C55 C 0.85230(17) 0.55357(4) 0.02079(15) 0.0232(5) Uani 1 1 d . . . . .
H55 H 0.826060 0.541909 0.061446 0.028 Uiso 1 1 calc R U . . .
C17 C 0.68728(16) 0.63662(4) 0.34131(14) 0.0186(4) Uani 1 1 d . . . . .
H17 H 0.752226 0.637346 0.319258 0.022 Uiso 1 1 calc R U . . .
C5 C 1.10481(15) 0.61592(4) 0.75202(14) 0.0184(4) Uani 1 1 d . . . . .
C18 C 0.60580(17) 0.64101(4) 0.27848(14) 0.0215(4) Uani 1 1 d . . . . .
H18 H 0.616952 0.644507 0.216105 0.026 Uiso 1 1 calc R U . . .
C67 C 0.59248(16) 0.70101(4) 0.88427(13) 0.0179(4) Uani 1 1 d . . . . .
C48 C 0.79441(16) 0.51621(4) 0.22463(14) 0.0196(4) Uani 1 1 d . . . . .
C26 C 0.62134(16) 0.55725(4) 0.67614(15) 0.0216(4) Uani 1 1 d . . . . .
C54 C 0.87501(15) 0.57787(4) 0.05253(14) 0.0182(4) Uani 1 1 d . . . . .
C25 C 0.61194(16) 0.56154(4) 0.57895(15) 0.0205(4) Uani 1 1 d . . . . .
H25 H 0.567552 0.551780 0.541070 0.025 Uiso 1 1 calc R U . . .
C63 C 0.85827(19) 0.67230(4) 0.14467(15) 0.0275(5) Uani 1 1 d . . . . .
H63 H 0.859431 0.689657 0.136530 0.033 Uiso 1 1 calc R U . . .
C27 C 0.69156(16) 0.57266(4) 0.72695(14) 0.0196(4) Uani 1 1 d . . . . .
H27 H 0.703280 0.570399 0.791297 0.023 Uiso 1 1 calc R U . . .
C42 C 0.80368(16) 0.52877(4) 0.41898(14) 0.0196(4) Uani 1 1 d . . . . .
C45 C 0.77048(19) 0.50905(5) 0.59574(16) 0.0292(5) Uani 1 1 d . . . . .
H45 H 0.759699 0.502438 0.654624 0.035 Uiso 1 1 calc R U . . .
C56 C 0.86848(18) 0.54661(5) -0.07091(15) 0.0275(5) Uani 1 1 d . . . . .
H56 H 0.853260 0.530351 -0.091312 0.033 Uiso 1 1 calc R U . . .
N10 N 0.56526(16) 0.53962(4) 0.71873(15) 0.0335(5) Uani 1 1 d . . . . .
C39 C 1.10668(18) 0.55336(6) 0.47572(16) 0.0357(6) Uani 1 1 d . . . . .
H39A H 1.076940 0.567112 0.507989 0.054 Uiso 1 1 calc R U . . .
H39B H 1.178424 0.552742 0.492137 0.054 Uiso 1 1 calc R U . . .
H39C H 1.075719 0.537874 0.493547 0.054 Uiso 1 1 calc R U . . .
C65 C 0.93280(16) 0.63469(4) 0.21141(14) 0.0192(4) Uani 1 1 d . . . . .
H65 H 0.983711 0.626959 0.249181 0.023 Uiso 1 1 calc R U . . .
C62 C 0.77969(18) 0.65824(4) 0.10269(15) 0.0251(5) Uani 1 1 d . . . . .
H62 H 0.727565 0.666181 0.067108 0.030 Uiso 1 1 calc R U . . .
C78 C 0.33544(17) 0.64592(4) 0.60089(15) 0.0223(4) Uani 1 1 d . . . . .
H78 H 0.301540 0.659787 0.574413 0.027 Uiso 1 1 calc R U . . .
C52 C 0.68636(18) 0.49456(4) 0.10721(16) 0.0273(5) Uani 1 1 d . . . . .
H52 H 0.625180 0.493631 0.071240 0.033 Uiso 1 1 calc R U . . .
C59 C 0.91364(16) 0.59505(4) -0.00973(15) 0.0221(4) Uani 1 1 d . . . . .
H59 H 0.929329 0.611319 0.010290 0.027 Uiso 1 1 calc R U . . .
C16 C 0.99360(19) 0.73996(4) 0.32816(16) 0.0289(5) Uani 1 1 d . . . . .
H16A H 0.969940 0.736102 0.264857 0.043 Uiso 1 1 calc R U . . .
H16B H 1.039764 0.753940 0.328061 0.043 Uiso 1 1 calc R U . . .
H16C H 0.936695 0.744222 0.364020 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4378(2) 0.65197(5) 0.15044(15) 0.0313(5) Uani 1 1 d . . . . .
H22A H 0.479283 0.666736 0.146590 0.047 Uiso 1 1 calc R U . . .
H22B H 0.372628 0.654950 0.118489 0.047 Uiso 1 1 calc R U . . .
H22C H 0.470396 0.638071 0.121584 0.047 Uiso 1 1 calc R U . . .
C8 C 1.21614(18) 0.58806(5) 0.84620(17) 0.0301(5) Uani 1 1 d . . . . .
H8A H 1.160521 0.578856 0.870018 0.045 Uiso 1 1 calc R U . . .
H8B H 1.270020 0.589480 0.894309 0.045 Uiso 1 1 calc R U . . .
H8C H 1.240602 0.579338 0.793164 0.045 Uiso 1 1 calc R U . . .
C57 C 0.90725(18) 0.56388(5) -0.13191(15) 0.0276(5) Uani 1 1 d . . . . .
H57 H 0.918686 0.559211 -0.193160 0.033 Uiso 1 1 calc R U . . .
C32 C 1.07135(16) 0.54866(4) 0.21225(15) 0.0221(5) Uani 1 1 d . . . . .
C51 C 0.7593(2) 0.47631(5) 0.09809(19) 0.0372(6) Uani 1 1 d . . . . .
H51 H 0.748030 0.463157 0.055772 0.045 Uiso 1 1 calc R U . . .
C58 C 0.92889(17) 0.58806(5) -0.10155(15) 0.0268(5) Uani 1 1 d . . . . .
H58 H 0.953847 0.599741 -0.142846 0.032 Uiso 1 1 calc R U . . .
C6 C 1.05939(15) 0.63961(4) 0.73220(14) 0.0189(4) Uani 1 1 d . . . . .
H6 H 1.085286 0.653990 0.762067 0.023 Uiso 1 1 calc R U . . .
C15 C 1.15297(18) 0.71544(5) 0.35311(17) 0.0303(5) Uani 1 1 d . . . . .
H15A H 1.187225 0.706965 0.405334 0.045 Uiso 1 1 calc R U . . .
H15B H 1.182600 0.731777 0.345865 0.045 Uiso 1 1 calc R U . . .
H15C H 1.159878 0.705798 0.297003 0.045 Uiso 1 1 calc R U . . .
C49 C 0.86649(19) 0.49741(5) 0.2156(2) 0.0370(6) Uani 1 1 d . . . . .
H49 H 0.927180 0.497970 0.252451 0.044 Uiso 1 1 calc R U . . .
C38 C 1.14195(18) 0.60362(5) 0.3704(2) 0.0384(6) Uani 1 1 d . . . . .
H38A H 1.135050 0.617359 0.326839 0.058 Uiso 1 1 calc R U . . .
H38B H 1.211748 0.602166 0.393369 0.058 Uiso 1 1 calc R U . . .
H38C H 1.100144 0.606656 0.422023 0.058 Uiso 1 1 calc R U . . .
C36 C 1.0715(2) 0.53445(6) 0.12172(17) 0.0394(7) Uani 1 1 d . . . . .
H36A H 1.024380 0.520698 0.122951 0.059 Uiso 1 1 calc R U . . .
H36B H 1.138598 0.528050 0.113571 0.059 Uiso 1 1 calc R U . . .
H36C H 1.051765 0.545486 0.070595 0.059 Uiso 1 1 calc R U . . .
C29 C 0.4818(2) 0.52733(6) 0.6662(2) 0.0468(8) Uani 1 1 d . . . . .
H29A H 0.439250 0.539779 0.634868 0.070 Uiso 1 1 calc R U . . .
H29B H 0.442559 0.517831 0.708338 0.070 Uiso 1 1 calc R U . . .
H29C H 0.508258 0.516225 0.620579 0.070 Uiso 1 1 calc R U . . .
C30 C 0.5862(2) 0.53355(6) 0.81755(18) 0.0429(7) Uani 1 1 d . . . . .
H30A H 0.655107 0.527798 0.827372 0.064 Uiso 1 1 calc R U . . .
H30B H 0.540576 0.520563 0.835504 0.064 Uiso 1 1 calc R U . . .
H30C H 0.576632 0.548287 0.854873 0.064 Uiso 1 1 calc R U . . .
C47 C 0.7325(2) 0.50973(5) 0.42912(17) 0.0329(6) Uani 1 1 d . . . . .
H47 H 0.695781 0.503455 0.376505 0.039 Uiso 1 1 calc R U . . .
C46 C 0.7158(2) 0.50004(5) 0.51755(18) 0.0357(6) Uani 1 1 d . . . . .
H46 H 0.667692 0.487443 0.523776 0.043 Uiso 1 1 calc R U . . .
C37 C 1.13021(18) 0.59207(6) 0.14853(19) 0.0380(6) Uani 1 1 d . . . . .
H37A H 1.091070 0.588392 0.091236 0.057 Uiso 1 1 calc R U . . .
H37B H 1.201224 0.589861 0.139159 0.057 Uiso 1 1 calc R U . . .
H37C H 1.118039 0.609137 0.166748 0.057 Uiso 1 1 calc R U . . .
C50 C 0.8491(2) 0.47778(5) 0.1524(2) 0.0510(8) Uani 1 1 d . . . . .
H50 H 0.898712 0.465509 0.146639 0.061 Uiso 1 1 calc R U . . .
C9 C 1.2203(2) 0.63457(5) 0.87219(19) 0.0371(6) Uani 1 1 d . . . . .
H9A H 1.241465 0.647453 0.830430 0.056 Uiso 1 1 calc R U . . .
H9B H 1.277292 0.629440 0.912891 0.056 Uiso 1 1 calc R U . . .
H9C H 1.167629 0.641015 0.909118 0.056 Uiso 1 1 calc R U . . .
C23 C 0.3249(2) 0.64658(10) 0.2813(2) 0.0797(14) Uani 1 1 d . U . . .
H23A H 0.305834 0.629904 0.299100 0.120 Uiso 1 1 calc R U . . .
H23B H 0.278012 0.652583 0.232181 0.120 Uiso 1 1 calc R U . . .
H23C H 0.323521 0.657565 0.334528 0.120 Uiso 1 1 calc R U . . .
C101 C 0.3627(3) 0.55828(8) 0.2951(3) 0.0482(11) Uani 0.8445(17) 1 d D . P A 1
H10A H 0.289452 0.556551 0.286095 0.058 Uiso 0.8445(17) 1 calc R U P A 1
H10B H 0.384799 0.570354 0.249624 0.058 Uiso 0.8445(17) 1 calc R U P A 1
Cl3 Cl 0.3536(5) 0.53215(12) 0.2414(4) 0.0580(15) Uani 0.1555(17) 1 d D U P A 2
Cl4 Cl 0.4214(8) 0.5680(2) 0.3825(6) 0.106(5) Uani 0.1555(17) 1 d D U P A 2
C102 C 0.369(2) 0.56463(18) 0.2662(10) 0.058(7) Uani 0.1555(17) 1 d D U P A 2
H10C H 0.413503 0.572203 0.222659 0.070 Uiso 0.1555(17) 1 calc R U P A 2
H10D H 0.303384 0.573053 0.259480 0.070 Uiso 0.1555(17) 1 calc R U P A 2
P6 P 0.46262(8) 0.57703(3) 0.03355(12) 0.0421(3) Uani 0.8445(17) 1 d . . P A 1
F7 F 0.52085(15) 0.55178(4) 0.05960(16) 0.0532(6) Uani 0.8445(17) 1 d . . P A 1
F11 F 0.48840(16) 0.58633(5) 0.14056(16) 0.0575(6) Uani 0.8445(17) 1 d . . P A
1
F12 F 0.43455(16) 0.56700(5) -0.06975(16) 0.0577(6) Uani 0.8445(17) 1 d . . P A
1
F10 F 0.35976(15) 0.56509(5) 0.06570(18) 0.0682(7) Uani 0.8445(17) 1 d . . P A
1
F9 F 0.4027(3) 0.60257(5) 0.0113(3) 0.1128(14) Uani 0.8445(17) 1 d . . P A 1
F8 F 0.5633(2) 0.58937(8) 0.0041(2) 0.0980(12) Uani 0.8445(17) 1 d . . P A 1
P7 P 0.4868(6) 0.57949(19) 0.0232(7) 0.0421(3) Uani 0.1555(17) 1 d D U P A 2
F13 F 0.3840(8) 0.5918(2) 0.0490(9) 0.0532(6) Uani 0.1555(17) 1 d D U P A 2
F14 F 0.4623(8) 0.5912(2) -0.0784(7) 0.0575(6) Uani 0.1555(17) 1 d D U P A 2
F15 F 0.5884(8) 0.5695(3) -0.0113(9) 0.073(4) Uani 0.1555(17) 1 d D U P A 2
F16 F 0.5067(8) 0.5680(3) 0.1227(8) 0.0682(7) Uani 0.1555(17) 1 d D U P A 2
F17 F 0.5494(12) 0.6030(2) 0.0573(14) 0.1128(14) Uani 0.1555(17) 1 d D U P A 2
F18 F 0.4255(10) 0.5563(3) -0.0172(11) 0.0980(12) Uani 0.1555(17) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C2 2.0652(19) . ?
Ru1 C1 2.0463(19) . ?
Ru1 N3 2.1026(16) . ?
Ru1 N7 2.1071(16) . ?
Ru1 N5 2.1000(17) . ?
Ru1 N9 2.1119(16) . ?
Fe2 P4 2.1963(6) . ?
Fe2 N2 1.9557(17) . ?
Fe2 P3 2.2288(5) . ?
Fe2 C66 2.086(2) . ?
Fe2 C68 2.1479(19) . ?
Fe2 C69 2.127(2) . ?
Fe2 C70 2.119(2) . ?
Fe2 C67 2.1173(19) . ?
Fe1 P1 2.2181(6) . ?
Fe1 P2 2.2210(6) . ?
Fe1 N1 1.9480(16) . ?
Fe1 C34 2.123(2) . ?
Fe1 C31 2.089(2) . ?
Fe1 C33 2.142(2) . ?
Fe1 C35 2.119(2) . ?
Fe1 C32 2.120(2) . ?
P4 C89 1.833(2) . ?
P4 C95 1.831(2) . ?
P4 C76 1.863(2) . ?
P1 C40 1.837(2) . ?
P1 C48 1.839(2) . ?
P1 C42 1.838(2) . ?
P2 C60 1.831(2) . ?
P2 C41 1.857(2) . ?
P2 C54 1.840(2) . ?
N1 C1 1.159(3) . ?
N2 C2 1.161(3) . ?
P3 C77 1.835(2) . ?
P3 C83 1.836(2) . ?
P3 C75 1.8421(19) . ?
N3 C3 1.347(3) . ?
N3 C7 1.349(3) . ?
N7 C21 1.349(3) . ?
N7 C17 1.347(3) . ?
N5 C14 1.344(3) . ?
N5 C10 1.345(3) . ?
N9 C28 1.348(3) . ?
N9 C24 1.347(3) . ?
C94 H94 0.9300 . ?
C94 C93 1.388(3) . ?
C94 C89 1.394(3) . ?
C91 H91 0.9300 . ?
C91 C90 1.387(3) . ?
C91 C92 1.377(3) . ?
C88 H88 0.9300 . ?
C88 C87 1.382(3) . ?
C88 C83 1.397(3) . ?
C90 H90 0.9300 . ?
C90 C89 1.396(3) . ?
C93 H93 0.9300 . ?
C93 C92 1.382(3) . ?
C85 H85 0.9300 . ?
C85 C86 1.384(3) . ?
C85 C84 1.384(3) . ?
C86 H86 0.9300 . ?
C86 C87 1.383(3) . ?
C92 H92 0.9300 . ?
C84 H84 0.9300 . ?
C84 C83 1.397(3) . ?
C87 H87 0.9300 . ?
P5 F3 1.6125(15) . ?
P5 F2 1.5908(16) . ?
P5 F1 1.5942(16) . ?
P5 F6 1.5763(16) . ?
P5 F4 1.6035(16) . ?
P5 F5 1.5901(16) . ?
C95 C96 1.404(3) . ?
C95 C100 1.386(3) . ?
C34 C33 1.416(3) . ?
C34 C35 1.427(3) . ?
C34 C38 1.502(3) . ?
C66 H66 0.9300 . ?
C66 C70 1.409(3) . ?
C66 C67 1.430(3) . ?
C81 H81 0.9300 . ?
C81 C80 1.384(3) . ?
C81 C82 1.395(3) . ?
C97 H97 0.9300 . ?
C97 C96 1.382(3) . ?
C97 C98 1.388(3) . ?
C80 H80 0.9300 . ?
C80 C79 1.381(4) . ?
C96 H96 0.9300 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74 C70 1.495(3) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 C67 1.502(3) . ?
C100 H100 0.9300 . ?
C100 C99 1.390(3) . ?
C31 H31 0.9300 . ?
C31 C35 1.411(3) . ?
C31 C32 1.425(3) . ?
C68 C69 1.418(3) . ?
C68 C72 1.503(3) . ?
C68 C67 1.431(3) . ?
C99 H99 0.9300 . ?
C99 C98 1.387(3) . ?
C69 C70 1.436(3) . ?
C69 C73 1.500(3) . ?
C98 H98 0.9300 . ?
C77 C82 1.390(3) . ?
C77 C78 1.399(3) . ?
C82 H82 0.9300 . ?
C79 H79 0.9300 . ?
C79 C78 1.385(3) . ?
C33 C32 1.433(3) . ?
C33 C37 1.502(3) . ?
C35 C39 1.501(3) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
Cl2 C101 1.758(4) . ?
Cl1 C101 1.749(4) . ?
N4 C5 1.346(3) . ?
N4 C8 1.452(3) . ?
N4 C9 1.460(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.375(3) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.536(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.372(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.372(3) . ?
C4 C5 1.415(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(3) . ?
N8 C19 1.363(3) . ?
N8 C22 1.460(3) . ?
N8 C23 1.413(4) . ?
N6 C12 1.364(3) . ?
N6 C16 1.457(3) . ?
N6 C15 1.453(3) . ?
C64 H64 0.9300 . ?
C64 C63 1.380(3) . ?
C64 C65 1.390(3) . ?
C3 H3 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.404(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.409(3) . ?
C60 C61 1.402(3) . ?
C60 C65 1.385(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.371(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.387(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.371(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(3) . ?
C19 C20 1.407(3) . ?
C19 C18 1.403(3) . ?
C44 H44 0.9300 . ?
C44 C43 1.395(3) . ?
C44 C45 1.378(3) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.532(3) . ?
C53 H53 0.9300 . ?
C53 C48 1.394(3) . ?
C53 C52 1.390(3) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C42 1.385(3) . ?
C20 H20 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C55 H55 0.9300 . ?
C55 C54 1.395(3) . ?
C55 C56 1.389(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(3) . ?
C5 C6 1.415(3) . ?
C18 H18 0.9300 . ?
C48 C49 1.389(3) . ?
C26 C25 1.404(3) . ?
C26 C27 1.404(3) . ?
C26 N10 1.359(3) . ?
C54 C59 1.392(3) . ?
C25 H25 0.9300 . ?
C63 H63 0.9300 . ?
C63 C62 1.383(3) . ?
C27 H27 0.9300 . ?
C42 C47 1.393(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.384(3) . ?
N10 C29 1.448(3) . ?
N10 C30 1.457(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C65 H65 0.9300 . ?
C62 H62 0.9300 . ?
C78 H78 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.377(4) . ?
C59 H59 0.9300 . ?
C59 C58 1.389(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C57 H57 0.9300 . ?
C57 C58 1.380(3) . ?
C32 C36 1.497(3) . ?
C51 H51 0.9300 . ?
C51 C50 1.376(4) . ?
C58 H58 0.9300 . ?
C6 H6 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C49 H49 0.9300 . ?
C49 C50 1.390(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C46 1.393(3) . ?
C46 H46 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C50 H50 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
Cl3 C102 1.771(7) . ?
Cl4 C102 1.768(7) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
P6 F7 1.579(2) . ?
P6 F11 1.622(3) . ?
P6 F12 1.590(3) . ?
P6 F10 1.589(3) . ?
P6 F9 1.592(3) . ?
P6 F8 1.560(3) . ?
P7 F13 1.569(11) . ?
P7 F14 1.593(11) . ?
P7 F15 1.547(11) . ?
P7 F16 1.554(12) . ?
P7 F17 1.558(11) . ?
P7 F18 1.566(12) . ?

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
C2 Ru1 N3 90.87(7) . . ?
C2 Ru1 N7 88.74(7) . . ?
C2 Ru1 N5 90.30(7) . . ?
C2 Ru1 N9 89.39(7) . . ?
C1 Ru1 C2 178.42(7) . . ?
C1 Ru1 N3 90.59(7) . . ?
C1 Ru1 N7 89.79(7) . . ?
C1 Ru1 N5 89.17(7) . . ?
C1 Ru1 N9 91.18(7) . . ?
N3 Ru1 N7 179.04(6) . . ?
N3 Ru1 N9 90.90(6) . . ?
N7 Ru1 N9 89.97(6) . . ?
N5 Ru1 N3 87.57(6) . . ?
N5 Ru1 N7 91.56(6) . . ?
N5 Ru1 N9 178.43(6) . . ?
P4 Fe2 P3 83.56(2) . . ?
N2 Fe2 P4 93.22(5) . . ?
N2 Fe2 P3 87.34(5) . . ?
N2 Fe2 C66 125.60(8) . . ?
N2 Fe2 C68 123.80(7) . . ?
N2 Fe2 C69 90.98(7) . . ?
N2 Fe2 C70 91.63(7) . . ?
N2 Fe2 C67 155.91(7) . . ?
C66 Fe2 P4 91.83(6) . . ?
C66 Fe2 P3 147.00(6) . . ?
C66 Fe2 C68 65.63(8) . . ?
C66 Fe2 C69 65.75(8) . . ?
C66 Fe2 C70 39.13(8) . . ?
C66 Fe2 C67 39.76(8) . . ?
C68 Fe2 P4 142.87(6) . . ?
C68 Fe2 P3 99.44(6) . . ?
C69 Fe2 P4 154.70(6) . . ?
C69 Fe2 P3 121.58(6) . . ?
C69 Fe2 C68 38.74(8) . . ?
C70 Fe2 P4 115.35(6) . . ?
C70 Fe2 P3 161.09(6) . . ?
C70 Fe2 C68 65.66(8) . . ?
C70 Fe2 C69 39.53(8) . . ?
C67 Fe2 P4 104.83(6) . . ?
C67 Fe2 P3 110.11(6) . . ?
C67 Fe2 C68 39.21(8) . . ?
C67 Fe2 C69 65.93(8) . . ?
C67 Fe2 C70 66.39(8) . . ?
P1 Fe1 P2 84.34(2) . . ?
N1 Fe1 P1 87.68(5) . . ?
N1 Fe1 P2 88.63(5) . . ?
N1 Fe1 C34 91.13(8) . . ?
N1 Fe1 C31 130.29(8) . . ?
N1 Fe1 C33 121.71(8) . . ?
N1 Fe1 C35 95.07(7) . . ?
N1 Fe1 C32 156.88(8) . . ?
C34 Fe1 P1 153.57(7) . . ?
C34 Fe1 P2 122.04(6) . . ?
C34 Fe1 C33 38.79(8) . . ?
C31 Fe1 P1 95.59(6) . . ?
C31 Fe1 P2 141.07(6) . . ?
C31 Fe1 C34 65.52(8) . . ?
C31 Fe1 C33 65.60(9) . . ?
C31 Fe1 C35 39.17(8) . . ?
C31 Fe1 C32 39.57(8) . . ?
C33 Fe1 P1 150.60(7) . . ?
C33 Fe1 P2 96.44(6) . . ?
C35 Fe1 P1 114.51(7) . . ?
C35 Fe1 P2 160.88(7) . . ?
C35 Fe1 C34 39.31(9) . . ?
C35 Fe1 C33 65.70(8) . . ?
C35 Fe1 C32 66.31(8) . . ?
C32 Fe1 P1 112.01(7) . . ?
C32 Fe1 P2 104.72(6) . . ?
C32 Fe1 C34 65.82(8) . . ?
C32 Fe1 C33 39.29(9) . . ?
C89 P4 Fe2 117.05(7) . . ?
C89 P4 C76 104.33(9) . . ?
C95 P4 Fe2 120.46(7) . . ?
C95 P4 C89 100.60(9) . . ?
C95 P4 C76 101.92(9) . . ?
C76 P4 Fe2 110.34(6) . . ?
C40 P1 Fe1 105.12(7) . . ?
C40 P1 C48 103.07(10) . . ?
C40 P1 C42 103.38(9) . . ?
C48 P1 Fe1 121.32(7) . . ?
C42 P1 Fe1 119.89(7) . . ?
C42 P1 C48 101.59(10) . . ?
C60 P2 Fe1 119.95(7) . . ?
C60 P2 C41 103.18(9) . . ?
C60 P2 C54 100.23(9) . . ?
C41 P2 Fe1 110.05(7) . . ?
C54 P2 Fe1 118.69(7) . . ?
C54 P2 C41 102.35(9) . . ?
C1 N1 Fe1 177.79(16) . . ?
C2 N2 Fe2 178.39(16) . . ?
N2 C2 Ru1 177.34(17) . . ?
N1 C1 Ru1 178.87(18) . . ?
C77 P3 Fe2 121.16(7) . . ?
C77 P3 C83 99.40(9) . . ?
C77 P3 C75 105.54(9) . . ?
C83 P3 Fe2 122.99(7) . . ?
C83 P3 C75 101.73(9) . . ?
C75 P3 Fe2 103.46(7) . . ?
C3 N3 Ru1 122.71(13) . . ?
C3 N3 C7 115.41(17) . . ?
C7 N3 Ru1 121.87(13) . . ?
C21 N7 Ru1 122.07(13) . . ?
C17 N7 Ru1 122.64(13) . . ?
C17 N7 C21 115.28(17) . . ?
C14 N5 Ru1 123.92(14) . . ?
C14 N5 C10 115.32(17) . . ?
C10 N5 Ru1 120.72(13) . . ?
C28 N9 Ru1 121.58(13) . . ?
C24 N9 Ru1 123.05(13) . . ?
C24 N9 C28 115.24(17) . . ?
C93 C94 H94 119.4 . . ?
C93 C94 C89 121.3(2) . . ?
C89 C94 H94 119.4 . . ?
C90 C91 H91 119.6 . . ?
C92 C91 H91 119.6 . . ?
C92 C91 C90 120.9(2) . . ?
C87 C88 H88 119.5 . . ?
C87 C88 C83 121.1(2) . . ?
C83 C88 H88 119.5 . . ?
C91 C90 H90 119.8 . . ?
C91 C90 C89 120.5(2) . . ?
C89 C90 H90 119.8 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 C94 120.0(2) . . ?
C92 C93 H93 120.0 . . ?
C86 C85 H85 119.8 . . ?
C86 C85 C84 120.3(2) . . ?
C84 C85 H85 119.8 . . ?
C85 C86 H86 120.1 . . ?
C87 C86 C85 119.8(2) . . ?
C87 C86 H86 120.1 . . ?
C94 C89 P4 120.84(15) . . ?
C94 C89 C90 117.91(19) . . ?
C90 C89 P4 121.10(16) . . ?
C91 C92 C93 119.5(2) . . ?
C91 C92 H92 120.3 . . ?
C93 C92 H92 120.3 . . ?
C85 C84 H84 119.7 . . ?
C85 C84 C83 120.6(2) . . ?
C83 C84 H84 119.7 . . ?
C88 C87 C86 119.9(2) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
F2 P5 F3 90.07(8) . . ?
F2 P5 F1 89.89(9) . . ?
F2 P5 F4 178.50(11) . . ?
F1 P5 F3 179.69(11) . . ?
F1 P5 F4 90.49(9) . . ?
F6 P5 F3 89.50(9) . . ?
F6 P5 F2 90.71(10) . . ?
F6 P5 F1 90.20(10) . . ?
F6 P5 F4 90.75(11) . . ?
F6 P5 F5 179.21(12) . . ?
F4 P5 F3 89.56(8) . . ?
F5 P5 F3 90.29(9) . . ?
F5 P5 F2 90.05(10) . . ?
F5 P5 F1 90.01(10) . . ?
F5 P5 F4 88.49(10) . . ?
C96 C95 P4 120.76(16) . . ?
C100 C95 P4 120.04(16) . . ?
C100 C95 C96 119.21(19) . . ?
C33 C34 Fe1 71.35(12) . . ?
C33 C34 C35 108.78(19) . . ?
C33 C34 C38 128.4(2) . . ?
C35 C34 Fe1 70.22(12) . . ?
C35 C34 C38 122.7(2) . . ?
C38 C34 Fe1 127.96(15) . . ?
Fe2 C66 H66 123.4 . . ?
C70 C66 Fe2 71.71(12) . . ?
C70 C66 H66 125.2 . . ?
C70 C66 C67 109.62(19) . . ?
C67 C66 Fe2 71.30(11) . . ?
C67 C66 H66 125.2 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.8(2) . . ?
C82 C81 H81 120.1 . . ?
C96 C97 H97 119.9 . . ?
C96 C97 C98 120.3(2) . . ?
C98 C97 H97 119.8 . . ?
C81 C80 H80 119.9 . . ?
C79 C80 C81 120.2(2) . . ?
C79 C80 H80 119.9 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.1(2) . . ?
C97 C96 H96 120.0 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
C95 C100 H100 119.8 . . ?
C95 C100 C99 120.5(2) . . ?
C99 C100 H100 119.8 . . ?
Fe1 C31 H31 123.5 . . ?
C35 C31 Fe1 71.58(12) . . ?
C35 C31 H31 125.2 . . ?
C35 C31 C32 109.7(2) . . ?
C32 C31 Fe1 71.39(12) . . ?
C32 C31 H31 125.2 . . ?
C69 C68 Fe2 69.84(11) . . ?
C69 C68 C72 124.29(19) . . ?
C69 C68 C67 108.31(18) . . ?
C72 C68 Fe2 132.79(14) . . ?
C67 C68 Fe2 69.24(11) . . ?
C67 C68 C72 126.92(19) . . ?
C100 C99 H99 120.0 . . ?
C98 C99 C100 119.9(2) . . ?
C98 C99 H99 120.0 . . ?
C68 C69 Fe2 71.42(11) . . ?
C68 C69 C70 108.34(19) . . ?
C68 C69 C73 127.0(2) . . ?
C70 C69 Fe2 69.94(11) . . ?
C70 C69 C73 124.39(19) . . ?
C73 C69 Fe2 128.64(14) . . ?
C66 C70 Fe2 69.16(11) . . ?
C66 C70 C74 127.8(2) . . ?
C66 C70 C69 107.04(18) . . ?
C74 C70 Fe2 131.02(14) . . ?
C69 C70 Fe2 70.54(11) . . ?
C69 C70 C74 124.8(2) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 119.9(2) . . ?
C99 C98 H98 120.0 . . ?
C82 C77 P3 119.92(16) . . ?
C82 C77 C78 118.96(19) . . ?
C78 C77 P3 121.06(16) . . ?
C81 C82 H82 119.8 . . ?
C77 C82 C81 120.4(2) . . ?
C77 C82 H82 119.8 . . ?
C80 C79 H79 119.9 . . ?
C80 C79 C78 120.1(2) . . ?
C78 C79 H79 119.9 . . ?
C34 C33 Fe1 69.87(12) . . ?
C34 C33 C32 107.99(19) . . ?
C34 C33 C37 125.3(2) . . ?
C32 C33 Fe1 69.52(12) . . ?
C32 C33 C37 125.9(2) . . ?
C37 C33 Fe1 133.75(15) . . ?
C34 C35 Fe1 70.47(11) . . ?
C34 C35 C39 125.6(2) . . ?
C31 C35 Fe1 69.25(12) . . ?
C31 C35 C34 106.86(19) . . ?
C31 C35 C39 126.9(2) . . ?
C39 C35 Fe1 132.07(15) . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C88 C83 P3 122.64(15) . . ?
C88 C83 C84 118.14(19) . . ?
C84 C83 P3 119.21(15) . . ?
C5 N4 C8 120.62(19) . . ?
C5 N4 C9 120.23(19) . . ?
C8 N4 C9 118.37(18) . . ?
N5 C14 H14 117.8 . . ?
N5 C14 C13 124.45(19) . . ?
C13 C14 H14 117.8 . . ?
P3 C75 H75A 110.1 . . ?
P3 C75 H75B 110.1 . . ?
H75A C75 H75B 108.4 . . ?
C76 C75 P3 108.12(13) . . ?
C76 C75 H75A 110.1 . . ?
C76 C75 H75B 110.1 . . ?
N7 C21 H21 117.7 . . ?
N7 C21 C20 124.68(18) . . ?
C20 C21 H21 117.7 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.28(19) . . ?
C5 C4 H4 119.9 . . ?
N5 C10 H10 117.8 . . ?
N5 C10 C11 124.49(19) . . ?
C11 C10 H10 117.8 . . ?
C19 N8 C22 120.19(19) . . ?
C19 N8 C23 121.0(2) . . ?
C23 N8 C22 118.8(2) . . ?
C12 N6 C16 120.62(19) . . ?
C12 N6 C15 120.23(19) . . ?
C15 N6 C16 116.74(18) . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0(2) . . ?
C65 C64 H64 120.0 . . ?
N3 C3 C4 124.37(19) . . ?
N3 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.36(19) . . ?
C12 C13 H13 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.11(19) . . ?
C12 C11 H11 119.9 . . ?
C61 C60 P2 120.24(16) . . ?
C65 C60 P2 120.90(16) . . ?
C65 C60 C61 118.7(2) . . ?
N9 C28 H28 117.7 . . ?
N9 C28 C27 124.56(19) . . ?
C27 C28 H28 117.7 . . ?
N6 C12 C13 122.83(19) . . ?
N6 C12 C11 121.94(19) . . ?
C13 C12 C11 115.21(18) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.3(2) . . ?
C62 C61 H61 119.8 . . ?
N3 C7 H7 117.6 . . ?
N3 C7 C6 124.79(19) . . ?
C6 C7 H7 117.6 . . ?
N9 C24 H24 117.8 . . ?
N9 C24 C25 124.32(19) . . ?
C25 C24 H24 117.8 . . ?
N8 C19 C20 122.6(2) . . ?
N8 C19 C18 122.02(19) . . ?
C18 C19 C20 115.37(18) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0(2) . . ?
P4 C76 H76A 109.7 . . ?
P4 C76 H76B 109.7 . . ?
C75 C76 P4 109.64(13) . . ?
C75 C76 H76A 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
P1 C40 H40A 110.0 . . ?
P1 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 P1 108.52(13) . . ?
C41 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
C48 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C48 120.9(2) . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.7(2) . . ?
C42 C43 H43 119.7 . . ?
C21 C20 C19 120.00(19) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
P2 C41 H41A 109.6 . . ?
P2 C41 H41B 109.6 . . ?
C40 C41 P2 110.21(13) . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C56 C55 C54 120.7(2) . . ?
N7 C17 H17 118.0 . . ?
N7 C17 C18 124.06(19) . . ?
C18 C17 H17 118.0 . . ?
N4 C5 C4 122.61(19) . . ?
N4 C5 C6 122.19(19) . . ?
C4 C5 C6 115.19(18) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.56(19) . . ?
C17 C18 H18 119.7 . . ?
C66 C67 Fe2 68.93(11) . . ?
C66 C67 C71 124.57(19) . . ?
C66 C67 C68 106.67(18) . . ?
C71 C67 Fe2 134.52(15) . . ?
C68 C67 Fe2 71.55(11) . . ?
C68 C67 C71 127.43(19) . . ?
C53 C48 P1 122.87(17) . . ?
C49 C48 P1 119.30(17) . . ?
C49 C48 C53 117.8(2) . . ?
C27 C26 C25 115.57(19) . . ?
N10 C26 C25 122.4(2) . . ?
N10 C26 C27 122.0(2) . . ?
C55 C54 P2 119.36(16) . . ?
C59 C54 P2 121.92(16) . . ?
C59 C54 C55 118.65(19) . . ?
C24 C25 C26 120.21(19) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C62 120.1(2) . . ?
C62 C63 H63 120.0 . . ?
C28 C27 C26 120.04(19) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C43 C42 P1 119.70(16) . . ?
C43 C42 C47 118.7(2) . . ?
C47 C42 P1 121.58(17) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 H45 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0(2) . . ?
C57 C56 H56 120.0 . . ?
C26 N10 C29 119.7(2) . . ?
C26 N10 C30 120.7(2) . . ?
C29 N10 C30 119.6(2) . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C64 C65 H65 119.6 . . ?
C60 C65 C64 120.8(2) . . ?
C60 C65 H65 119.6 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.1(2) . . ?
C63 C62 H62 119.9 . . ?
C77 C78 H78 119.8 . . ?
C79 C78 C77 120.4(2) . . ?
C79 C78 H78 119.8 . . ?
C53 C52 H52 119.7 . . ?
C51 C52 C53 120.5(2) . . ?
C51 C52 H52 119.7 . . ?
C54 C59 H59 119.8 . . ?
C58 C59 C54 120.4(2) . . ?
C58 C59 H59 119.8 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(2) . . ?
C58 C57 H57 120.1 . . ?
C31 C32 Fe1 69.05(12) . . ?
C31 C32 C33 106.67(18) . . ?
C31 C32 C36 126.9(2) . . ?
C33 C32 Fe1 71.19(12) . . ?
C33 C32 C36 125.1(2) . . ?
C36 C32 Fe1 134.72(16) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 C52 119.2(2) . . ?
C50 C51 H51 120.4 . . ?
C59 C58 H58 119.8 . . ?
C57 C58 C59 120.4(2) . . ?
C57 C58 H58 119.8 . . ?
C7 C6 C5 119.87(19) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 120.9(2) . . ?
C50 C49 H49 119.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N10 C29 H29A 109.5 . . ?
N10 C29 H29B 109.5 . . ?
N10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N10 C30 H30A 109.5 . . ?
N10 C30 H30B 109.5 . . ?
N10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.5(2) . . ?
C46 C47 H47 119.8 . . ?
C45 C46 C47 120.2(2) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C51 C50 C49 120.7(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cl2 C101 H10A 109.5 . . ?
Cl2 C101 H10B 109.5 . . ?
Cl1 C101 Cl2 110.7(2) . . ?
Cl1 C101 H10A 109.5 . . ?
Cl1 C101 H10B 109.5 . . ?
H10A C101 H10B 108.1 . . ?
Cl3 C102 H10C 110.0 . . ?
Cl3 C102 H10D 110.0 . . ?
Cl4 C102 Cl3 108.6(6) . . ?
Cl4 C102 H10C 110.0 . . ?
Cl4 C102 H10D 110.0 . . ?
H10C C102 H10D 108.3 . . ?
F7 P6 F11 88.08(14) . . ?
F7 P6 F12 90.89(14) . . ?
F7 P6 F10 90.15(15) . . ?
F7 P6 F9 177.8(2) . . ?
F12 P6 F11 177.61(17) . . ?
F12 P6 F9 90.95(16) . . ?
F10 P6 F11 89.02(14) . . ?
F10 P6 F12 88.84(14) . . ?
F10 P6 F9 88.7(2) . . ?
F9 P6 F11 90.04(16) . . ?
F8 P6 F7 90.69(18) . . ?
F8 P6 F11 89.63(17) . . ?
F8 P6 F12 92.53(19) . . ?
F8 P6 F10 178.4(2) . . ?
F8 P6 F9 90.4(2) . . ?
F13 P7 F14 85.5(7) . . ?
F15 P7 F13 173.6(10) . . ?
F15 P7 F14 88.5(8) . . ?
F15 P7 F16 93.2(8) . . ?
F15 P7 F17 85.6(8) . . ?
F15 P7 F18 92.8(9) . . ?
F16 P7 F13 92.8(8) . . ?
F16 P7 F14 178.0(8) . . ?
F16 P7 F17 88.5(10) . . ?
F16 P7 F18 94.7(9) . . ?
F17 P7 F13 92.3(9) . . ?
F17 P7 F14 92.6(9) . . ?
F17 P7 F18 176.6(12) . . ?
F18 P7 F13 89.0(8) . . ?
F18 P7 F14 84.3(8) . . ?

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 C3 C4 -179.37(15) . . . . ?
Ru1 N3 C7 C6 178.98(16) . . . . ?
Ru1 N7 C21 C20 177.70(16) . . . . ?
Ru1 N7 C17 C18 -177.49(16) . . . . ?
Ru1 N5 C14 C13 178.01(15) . . . . ?
Ru1 N5 C10 C11 -176.28(16) . . . . ?
Ru1 N9 C28 C27 174.86(16) . . . . ?
Ru1 N9 C24 C25 -173.50(16) . . . . ?
Fe2 P4 C89 C94 -78.81(18) . . . . ?
Fe2 P4 C89 C90 96.66(17) . . . . ?
Fe2 P4 C95 C96 -176.92(14) . . . . ?
Fe2 P4 C95 C100 3.50(19) . . . . ?
Fe2 P4 C76 C75 -4.85(15) . . . . ?
Fe2 P3 C77 C82 -6.41(19) . . . . ?
Fe2 P3 C77 C78 170.84(14) . . . . ?
Fe2 P3 C83 C88 121.90(16) . . . . ?
Fe2 P3 C83 C84 -56.74(19) . . . . ?
Fe2 P3 C75 C76 -53.66(14) . . . . ?
Fe2 C66 C70 C74 126.4(2) . . . . ?
Fe2 C66 C70 C69 -60.69(13) . . . . ?
Fe2 C66 C67 C71 -130.3(2) . . . . ?
Fe2 C66 C67 C68 62.01(13) . . . . ?
Fe2 C68 C69 C70 60.49(13) . . . . ?
Fe2 C68 C69 C73 -124.9(2) . . . . ?
Fe2 C68 C67 C66 -60.30(13) . . . . ?
Fe2 C68 C67 C71 132.5(2) . . . . ?
Fe2 C69 C70 C66 59.80(13) . . . . ?
Fe2 C69 C70 C74 -127.0(2) . . . . ?
Fe1 P1 C40 C41 51.13(14) . . . . ?
Fe1 P1 C48 C53 -120.05(17) . . . . ?
Fe1 P1 C48 C49 57.6(2) . . . . ?
Fe1 P1 C42 C43 14.8(2) . . . . ?
Fe1 P1 C42 C47 -167.45(17) . . . . ?
Fe1 P2 C60 C61 -166.17(13) . . . . ?
Fe1 P2 C60 C65 18.34(19) . . . . ?
Fe1 P2 C41 C40 9.73(16) . . . . ?
Fe1 P2 C54 C55 65.75(18) . . . . ?
Fe1 P2 C54 C59 -111.29(17) . . . . ?
Fe1 C34 C33 C32 -59.28(14) . . . . ?
Fe1 C34 C33 C37 130.0(2) . . . . ?
Fe1 C34 C35 C31 59.98(14) . . . . ?
Fe1 C34 C35 C39 -128.4(2) . . . . ?
Fe1 C31 C35 C34 -60.76(14) . . . . ?
Fe1 C31 C35 C39 127.7(2) . . . . ?
Fe1 C31 C32 C33 61.63(14) . . . . ?
Fe1 C31 C32 C36 -130.9(2) . . . . ?
Fe1 C33 C32 C31 -60.24(14) . . . . ?
Fe1 C33 C32 C36 132.0(2) . . . . ?
P4 C95 C96 C97 178.55(16) . . . . ?
P4 C95 C100 C99 -179.36(15) . . . . ?
P1 C40 C41 P2 -37.88(17) . . . . ?
P1 C48 C49 C50 -176.3(2) . . . . ?
P1 C42 C47 C46 -177.6(2) . . . . ?
P2 C60 C61 C62 -175.65(16) . . . . ?
P2 C60 C65 C64 174.17(16) . . . . ?
P2 C54 C59 C58 177.19(16) . . . . ?
P3 C77 C82 C81 177.57(16) . . . . ?
P3 C77 C78 C79 -178.42(16) . . . . ?
P3 C75 C76 P4 36.60(16) . . . . ?
N3 C7 C6 C5 -0.1(3) . . . . ?
N7 C21 C20 C19 -0.6(3) . . . . ?
N7 C17 C18 C19 0.2(3) . . . . ?
N5 C14 C13 C12 -2.1(3) . . . . ?
N5 C10 C11 C12 -1.5(3) . . . . ?
N9 C28 C27 C26 -1.3(3) . . . . ?
N9 C24 C25 C26 -1.3(3) . . . . ?
C94 C93 C92 C91 1.3(3) . . . . ?
C91 C90 C89 P4 -176.14(17) . . . . ?
C91 C90 C89 C94 -0.5(3) . . . . ?
C90 C91 C92 C93 -1.5(3) . . . . ?
C93 C94 C89 P4 175.90(17) . . . . ?
C93 C94 C89 C90 0.3(3) . . . . ?
C85 C86 C87 C88 -2.0(3) . . . . ?
C85 C84 C83 P3 175.45(17) . . . . ?
C85 C84 C83 C88 -3.3(3) . . . . ?
C86 C85 C84 C83 -0.4(3) . . . . ?
C89 P4 C95 C96 -46.62(18) . . . . ?
C89 P4 C95 C100 133.80(17) . . . . ?
C89 P4 C76 C75 -131.39(14) . . . . ?
C89 C94 C93 C92 -0.6(3) . . . . ?
C92 C91 C90 C89 1.2(3) . . . . ?
C84 C85 C86 C87 3.1(4) . . . . ?
C87 C88 C83 P3 -174.32(17) . . . . ?
C87 C88 C83 C84 4.3(3) . . . . ?
C95 P4 C89 C94 148.76(17) . . . . ?
C95 P4 C89 C90 -35.76(19) . . . . ?
C95 P4 C76 C75 124.26(14) . . . . ?
C95 C100 C99 C98 0.7(3) . . . . ?
C34 C33 C32 Fe1 59.50(14) . . . . ?
C34 C33 C32 C31 -0.7(2) . . . . ?
C34 C33 C32 C36 -168.5(2) . . . . ?
C81 C80 C79 C78 0.2(3) . . . . ?
C80 C81 C82 C77 0.9(3) . . . . ?
C80 C79 C78 C77 0.9(3) . . . . ?
C96 C95 C100 C99 1.1(3) . . . . ?
C96 C97 C98 C99 0.8(3) . . . . ?
C100 C95 C96 C97 -1.9(3) . . . . ?
C100 C99 C98 C97 -1.6(3) . . . . ?
C68 C69 C70 Fe2 -61.42(13) . . . . ?
C68 C69 C70 C66 -1.6(2) . . . . ?
C68 C69 C70 C74 171.55(18) . . . . ?
C69 C68 C67 Fe2 59.10(13) . . . . ?
C69 C68 C67 C66 -1.2(2) . . . . ?
C69 C68 C67 C71 -168.41(19) . . . . ?
C70 C66 C67 Fe2 -61.81(14) . . . . ?
C70 C66 C67 C71 167.87(19) . . . . ?
C70 C66 C67 C68 0.2(2) . . . . ?
C98 C97 C96 C95 1.0(3) . . . . ?
C77 P3 C83 C88 -100.98(18) . . . . ?
C77 P3 C83 C84 80.38(18) . . . . ?
C77 P3 C75 C76 178.11(13) . . . . ?
C82 C81 C80 C79 -1.1(3) . . . . ?
C82 C77 C78 C79 -1.1(3) . . . . ?
C33 C34 C35 Fe1 -61.23(14) . . . . ?
C33 C34 C35 C31 -1.2(2) . . . . ?
C33 C34 C35 C39 170.4(2) . . . . ?
C35 C34 C33 Fe1 60.53(14) . . . . ?
C35 C34 C33 C32 1.2(2) . . . . ?
C35 C34 C33 C37 -169.5(2) . . . . ?
C35 C31 C32 Fe1 -61.67(15) . . . . ?
C35 C31 C32 C33 0.0(2) . . . . ?
C35 C31 C32 C36 167.4(2) . . . . ?
C73 C69 C70 Fe2 123.75(19) . . . . ?
C73 C69 C70 C66 -176.45(18) . . . . ?
C73 C69 C70 C74 -3.3(3) . . . . ?
C83 P3 C77 C82 -144.58(17) . . . . ?
C83 P3 C77 C78 32.67(18) . . . . ?
C83 P3 C75 C76 74.76(15) . . . . ?
C83 C88 C87 C86 -1.7(3) . . . . ?
N4 C5 C6 C7 -175.9(2) . . . . ?
C14 N5 C10 C11 1.7(3) . . . . ?
C14 C13 C12 N6 -176.62(19) . . . . ?
C14 C13 C12 C11 2.2(3) . . . . ?
C75 P3 C77 C82 110.36(17) . . . . ?
C75 P3 C77 C78 -72.39(18) . . . . ?
C75 P3 C83 C88 7.19(19) . . . . ?
C75 P3 C83 C84 -171.46(17) . . . . ?
C21 N7 C17 C18 1.5(3) . . . . ?
C4 C5 C6 C7 2.8(3) . . . . ?
C10 N5 C14 C13 0.1(3) . . . . ?
C10 C11 C12 N6 178.28(19) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
N8 C19 C20 C21 -175.4(2) . . . . ?
N8 C19 C18 C17 175.6(2) . . . . ?
C64 C63 C62 C61 -0.9(3) . . . . ?
C3 N3 C7 C6 -2.2(3) . . . . ?
C3 C4 C5 N4 175.60(19) . . . . ?
C3 C4 C5 C6 -3.1(3) . . . . ?
C60 P2 C41 C40 -119.41(15) . . . . ?
C60 P2 C54 C55 -161.64(17) . . . . ?
C60 P2 C54 C59 21.33(19) . . . . ?
C60 C61 C62 C63 1.2(3) . . . . ?
C28 N9 C24 C25 2.3(3) . . . . ?
C61 C60 C65 C64 -1.4(3) . . . . ?
C7 N3 C3 C4 1.8(3) . . . . ?
C24 N9 C28 C27 -1.0(3) . . . . ?
C44 C43 C42 P1 178.15(17) . . . . ?
C44 C43 C42 C47 0.3(3) . . . . ?
C44 C45 C46 C47 0.6(4) . . . . ?
C76 P4 C89 C94 43.42(19) . . . . ?
C76 P4 C89 C90 -141.11(17) . . . . ?
C76 P4 C95 C96 60.65(18) . . . . ?
C76 P4 C95 C100 -118.93(17) . . . . ?
C40 P1 C48 C53 -3.0(2) . . . . ?
C40 P1 C48 C49 174.6(2) . . . . ?
C40 P1 C42 C43 -101.72(18) . . . . ?
C40 P1 C42 C47 76.1(2) . . . . ?
C53 C48 C49 C50 1.5(4) . . . . ?
C53 C52 C51 C50 0.6(4) . . . . ?
C72 C68 C69 Fe2 128.72(19) . . . . ?
C72 C68 C69 C70 -170.80(18) . . . . ?
C72 C68 C69 C73 3.9(3) . . . . ?
C72 C68 C67 Fe2 -128.6(2) . . . . ?
C72 C68 C67 C66 171.10(19) . . . . ?
C72 C68 C67 C71 3.9(3) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C43 C42 C47 C46 0.2(4) . . . . ?
C20 C19 C18 C17 -2.1(3) . . . . ?
C41 P2 C60 C61 -43.40(18) . . . . ?
C41 P2 C60 C65 141.11(16) . . . . ?
C41 P2 C54 C55 -55.58(19) . . . . ?
C41 P2 C54 C59 127.39(18) . . . . ?
C55 C54 C59 C58 0.1(3) . . . . ?
C55 C56 C57 C58 -0.6(3) . . . . ?
C17 N7 C21 C20 -1.3(3) . . . . ?
C5 C4 C3 N3 0.9(3) . . . . ?
C18 C19 C20 C21 2.3(3) . . . . ?
C67 C66 C70 Fe2 61.56(14) . . . . ?
C67 C66 C70 C74 -172.04(19) . . . . ?
C67 C66 C70 C69 0.9(2) . . . . ?
C67 C68 C69 Fe2 -58.73(13) . . . . ?
C67 C68 C69 C70 1.8(2) . . . . ?
C67 C68 C69 C73 176.41(18) . . . . ?
C48 P1 C40 C41 -76.87(15) . . . . ?
C48 P1 C42 C43 151.66(18) . . . . ?
C48 P1 C42 C47 -30.6(2) . . . . ?
C48 C53 C52 C51 -0.1(4) . . . . ?
C48 C49 C50 C51 -1.0(5) . . . . ?
C54 P2 C60 C61 61.99(18) . . . . ?
C54 P2 C60 C65 -113.49(17) . . . . ?
C54 P2 C41 C40 136.82(15) . . . . ?
C54 C55 C56 C57 -0.2(3) . . . . ?
C54 C59 C58 C57 -0.9(3) . . . . ?
C25 C26 C27 C28 2.3(3) . . . . ?
C25 C26 N10 C29 -9.8(4) . . . . ?
C25 C26 N10 C30 172.2(2) . . . . ?
C63 C64 C65 C60 1.7(3) . . . . ?
C27 C26 C25 C24 -1.1(3) . . . . ?
C27 C26 N10 C29 169.2(2) . . . . ?
C27 C26 N10 C30 -8.7(4) . . . . ?
C42 P1 C40 C41 177.63(14) . . . . ?
C42 P1 C48 C53 103.86(19) . . . . ?
C42 P1 C48 C49 -78.5(2) . . . . ?
C42 C47 C46 C45 -0.6(4) . . . . ?
C45 C44 C43 C42 -0.3(3) . . . . ?
C56 C55 C54 P2 -176.74(17) . . . . ?
C56 C55 C54 C59 0.4(3) . . . . ?
C56 C57 C58 C59 1.1(3) . . . . ?
N10 C26 C25 C24 178.0(2) . . . . ?
N10 C26 C27 C28 -176.8(2) . . . . ?
C65 C64 C63 C62 -0.5(3) . . . . ?
C65 C60 C61 C62 -0.1(3) . . . . ?
C78 C77 C82 C81 0.3(3) . . . . ?
C52 C53 C48 P1 176.72(17) . . . . ?
C52 C53 C48 C49 -0.9(3) . . . . ?
C52 C51 C50 C49 -0.1(5) . . . . ?
C16 N6 C12 C13 -13.3(3) . . . . ?
C16 N6 C12 C11 168.0(2) . . . . ?
C22 N8 C19 C20 -178.7(2) . . . . ?
C22 N8 C19 C18 3.7(3) . . . . ?
C8 N4 C5 C4 -8.1(3) . . . . ?
C8 N4 C5 C6 170.6(2) . . . . ?
C32 C31 C35 Fe1 61.55(15) . . . . ?
C32 C31 C35 C34 0.8(2) . . . . ?
C32 C31 C35 C39 -170.7(2) . . . . ?
C15 N6 C12 C13 -175.1(2) . . . . ?
C15 N6 C12 C11 6.1(3) . . . . ?
C38 C34 C33 Fe1 -124.1(2) . . . . ?
C38 C34 C33 C32 176.6(2) . . . . ?
C38 C34 C33 C37 5.9(4) . . . . ?
C38 C34 C35 Fe1 123.1(2) . . . . ?
C38 C34 C35 C31 -176.94(19) . . . . ?
C38 C34 C35 C39 -5.3(3) . . . . ?
C37 C33 C32 Fe1 -129.9(2) . . . . ?
C37 C33 C32 C31 169.9(2) . . . . ?
C37 C33 C32 C36 2.1(3) . . . . ?
C9 N4 C5 C4 -177.8(2) . . . . ?
C9 N4 C5 C6 0.9(3) . . . . ?
C23 N8 C19 C20 1.1(4) . . . . ?
C23 N8 C19 C18 -176.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.863
_oxdiff_exptl_absorpt_empirical_full_min 0.668
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_zj-cp1fe_sq
_database_code_depnum_ccdc_archive 'CCDC 2103449'
loop_
_audit_author_name
_audit_author_address
'Yu-Ying Yang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2019-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C94 H102 Fe2 N10 P4 Ru, 3(C H2 Cl2), 1.78(F6 P), 0.22(I1)'
_chemical_formula_sum            'C97 H108 Cl6 F10.69 Fe2 I0.22 N10 P5.78 Ru'
_chemical_formula_weight         2249.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPFRuFeCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2760 2.5770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2590 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0770 2.5630 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.0345(2)
_cell_length_b                   17.0070(2)
_cell_length_c                   23.0440(3)
_cell_angle_alpha                83.6625(10)
_cell_angle_beta                 85.3617(10)
_cell_angle_gamma                71.1101(12)
_cell_volume                     5534.36(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46453
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.0770
_cell_measurement_theta_min      1.7180
_shelx_estimated_absorpt_T_max   0.460
_shelx_estimated_absorpt_T_min   0.255
_exptl_absorpt_coefficient_mu    4.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2305
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76066
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.112
_diffrn_reflns_theta_min         2.397
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  19.00   0.50    0.05    --   -1.41  87.00 149.00   98
  2  ω    -44.00  16.00   0.50    0.05    --   -1.41 -87.00  31.00  120
  3  ω     88.00 113.00   0.50    0.09    --   75.22  87.00 149.00   50
  4  ω     38.00  79.00   0.50    0.09    --   75.22 -87.00  31.00   82
  5  ω    -67.00  -4.00   0.50    0.09    --  -78.03  87.00 149.00  126
  6  ω   -127.00-102.00   0.50    0.09    --  -78.03 -87.00  31.00   50
  7  ω    -11.00  31.00   0.50    0.05    --   -1.41 -99.00 150.00   84
  8  ω     -3.00  31.00   0.50    0.05    --   -1.41 -99.00 -60.00   68
  9  ω    -10.00  25.00   0.50    0.05    --   -1.41 -99.00-180.00   70
 10  ω    -22.00  35.00   0.50    0.05    --   -1.41  57.00 -30.00  114
 11  ω     42.00  67.00   0.50    0.05    --   -1.41  57.00 -30.00   50
 12  ω    -13.00  13.00   0.50    0.05    --   -1.41 -99.00 -90.00   52
 13  ω    110.00 139.00   0.50    0.09    --   75.22  77.00   0.00   58
 14  ω     58.00 152.00   0.50    0.09    --   75.22  38.00 -90.00  188
 15  ω     14.00  68.00   0.50    0.09    --   75.22-125.00 120.00  108
 16  ω     80.00 115.00   0.50    0.09    --   75.22-125.00 120.00   70
 17  ω     46.00  98.00   0.50    0.09    --   75.22  77.00   0.00  104
 18  ω     73.00 148.00   0.50    0.09    --   75.22 125.00   0.00  150
 19  ω      2.00 109.00   0.50    0.09    --   75.22 -99.00-120.00  214
 20  ω      1.00  33.00   0.50    0.09    --   75.22 -38.00-120.00   64
 21  ω   -114.00 -52.00   0.50    0.09    --  -78.03 125.00 120.00  124
 22  ω   -151.00-116.00   0.50    0.09    --  -78.03-125.00   0.00   70
 23  ω   -101.00 -54.00   0.50    0.09    --  -78.03  57.00 150.00   94
 24  ω    -44.00 -10.00   0.50    0.09    --  -78.03  77.00  30.00   68
 25  ω    -83.00 -56.00   0.50    0.09    --  -78.03  77.00  30.00   54
 26  ω    -67.00 -12.00   0.50    0.09    --  -78.03  57.00 -30.00  110
 27  ω    -99.00 -11.00   0.50    0.09    --  -78.03  77.00 -30.00  176
 28  ω    -99.00 -74.00   0.50    0.09    --  -78.03  57.00 -30.00   50
 29  ω   -145.00 -55.00   0.50    0.09    --  -78.03 -57.00   0.00  180
 30  ω    -40.00  -4.00   0.50    0.09    --  -78.03  57.00 150.00   72
 31  ω   -124.00 -88.00   0.50    0.09    --  -78.03 -99.00 150.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0131542000
_diffrn_orient_matrix_UB_12      0.0741057000
_diffrn_orient_matrix_UB_13      0.0006093000
_diffrn_orient_matrix_UB_21      -0.0374699000
_diffrn_orient_matrix_UB_22      0.0242156000
_diffrn_orient_matrix_UB_23      -0.0523718000
_diffrn_orient_matrix_UB_31      -0.0854801000
_diffrn_orient_matrix_UB_32      0.0300703000
_diffrn_orient_matrix_UB_33      0.0261484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21960
_reflns_number_total             24465
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1218
_refine_ls_number_reflns         24465
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.043
_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)+(0.0483P)²+8.6649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          SQUEEZE
_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. Shared sites
{P6, I1}
3. Restrained distances
 F9-F8 = F9-F10 = F9-F12 = F9-F11 = F8-F7 = F8-F12
 2.26 with sigma of 0.02
 F8-F11 = F7-F10 = F7-F12 = F7-F11 = F10-F12 = F10-F11
 2.26 with sigma of 0.02
 F9-F7 = F8-F10 = F12-F11
 3.2 with sigma of 0.01
 P6-F9 = P6-F8 = P6-F7 = P6-F10 = P6-F12 = P6-F11
 1.6 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(P6) = Uanis(I1)
5. Others
 Sof(I1)=1-FVAR(1)
 Sof(P6)=FVAR(1)
 Fixed Sof: F8(0.78215) F9(0.78215) F12(0.78215) F11(0.78215) F10(0.78215)
 F7(0.78215)
6.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C70(H70A,H70B), C37(H37A,H37B), C69(H69A,H69B), C96(H96A,
 H96B), C97(H97A,H97B), C95(H95A,H95B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C52(H52), C58(H58), C34(H34), C13(H13), C11(H11), C65(H65), C4(H4),
 C84(H84), C72(H72), C33(H33), C28(H28), C94(H94), C17(H17), C14(H14), C76(H76),
  C6(H6), C67(H67), C56(H56), C7(H7), C85(H85), C32(H32), C64(H64), C10(H10),
 C35(H35), C66(H66), C53(H53), C55(H55), C27(H27), C50(H50), C59(H59), C86(H86),
  C44(H44), C93(H93), C20(H20), C73(H73), C24(H24), C21(H21), C61(H61),
 C75(H75), C91(H91), C54(H54), C92(H92), C18(H18), C46(H46), C62(H62), C78(H78),
  C90(H90), C60(H60), C88(H88), C48(H48), C82(H82), C25(H25), C49(H49),
 C40(H40), C79(H79), C80(H80), C74(H74), C47(H47), C81(H81), C43(H43), C87(H87),
  C42(H42), C41(H41)
6.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C36(H36A,H36B,H36C), C68(H68A,H68B,H68C), C16(H16A,H16B,
 H16C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C29(H29A,H29B,H29C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C)
;
_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 0.82842(2) 0.75496(2) 0.21645(2) 0.01416(5) Uani 1 1 d . . . . .
Fe2 Fe 0.65947(2) 0.60744(2) 0.10407(2) 0.01336(7) Uani 1 1 d . . . . .
Fe1 Fe 1.05184(2) 0.89100(2) 0.28742(2) 0.01287(7) Uani 1 1 d . . . . .
P2 P 0.93606(4) 1.00518(4) 0.30440(3) 0.01497(11) Uani 1 1 d . . . . .
P3 P 0.51981(4) 0.66964(4) 0.14362(3) 0.01523(11) Uani 1 1 d . . . . .
P4 P 0.66491(4) 0.50871(4) 0.17487(3) 0.01575(11) Uani 1 1 d . . . . .
P1 P 1.03166(4) 0.85492(4) 0.38076(2) 0.01567(11) Uani 1 1 d . . . . .
Cl1 Cl 1.10870(6) 0.38162(5) 0.35565(3) 0.03864(17) Uani 1 1 d . . . . .
Cl5 Cl 1.01516(6) 0.61727(6) -0.03325(4) 0.0472(2) Uani 1 1 d . . . . .
Cl2 Cl 1.24354(7) 0.23908(6) 0.41760(4) 0.0486(2) Uani 1 1 d . . . . .
Cl3 Cl 0.54797(6) 1.10929(5) 0.13403(4) 0.0457(2) Uani 1 1 d . . . . .
Cl4 Cl 0.51099(6) 1.10716(5) 0.01225(4) 0.0483(2) Uani 1 1 d . . . . .
Cl6 Cl 1.11228(6) 0.73272(6) -0.08531(6) 0.0606(3) Uani 1 1 d . . . . .
N1 N 0.96254(13) 0.84027(12) 0.26726(8) 0.0150(4) Uani 1 1 d . . . . .
N2 N 0.71566(14) 0.66302(12) 0.15178(8) 0.0161(4) Uani 1 1 d . . . . .
N9 N 0.70567(14) 0.84721(13) 0.24447(9) 0.0187(4) Uani 1 1 d . . . . .
C1 C 0.91187(16) 0.80865(14) 0.25196(10) 0.0156(4) Uani 1 1 d . . . . .
N7 N 0.81689(15) 0.68166(13) 0.29443(9) 0.0192(4) Uani 1 1 d . . . . .
N5 N 0.94926(14) 0.65864(12) 0.19288(9) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.75229(16) 0.69897(14) 0.17617(10) 0.0164(4) Uani 1 1 d . . . . .
N3 N 0.84007(14) 0.82858(12) 0.13813(8) 0.0165(4) Uani 1 1 d . . . . .
C38 C 0.85788(16) 0.97075(15) 0.35929(11) 0.0188(5) Uani 1 1 d . . . . .
H38A H 0.807076 1.018340 0.372050 0.023 Uiso 1 1 calc R . . . .
H38B H 0.830926 0.933724 0.343131 0.023 Uiso 1 1 calc R . . . .
C3 C 0.76342(17) 0.87925(15) 0.11081(11) 0.0186(5) Uani 1 1 d . . . . .
H3 H 0.704746 0.882291 0.128555 0.022 Uiso 1 1 calc R . . . .
C70 C 0.60491(18) 0.56418(15) 0.23835(10) 0.0201(5) Uani 1 1 d . . . . .
H70A H 0.597107 0.524622 0.270452 0.024 Uiso 1 1 calc R . . . .
H70B H 0.641816 0.595867 0.251180 0.024 Uiso 1 1 calc R . . . .
C52 C 1.03856(18) 1.11231(16) 0.32168(11) 0.0220(5) Uani 1 1 d . . . . .
H52 H 1.078884 1.086655 0.291631 0.026 Uiso 1 1 calc R . . . .
C57 C 0.86115(17) 1.06293(14) 0.24487(11) 0.0183(5) Uani 1 1 d . . . . .
C51 C 0.95887(17) 1.08851(15) 0.33945(10) 0.0177(5) Uani 1 1 d . . . . .
C77 C 0.41825(16) 0.66369(15) 0.10750(11) 0.0186(5) Uani 1 1 d . . . . .
N6 N 1.18471(15) 0.45457(14) 0.15541(9) 0.0216(4) Uani 1 1 d . . . . .
C58 C 0.87722(18) 1.03275(15) 0.19006(11) 0.0208(5) Uani 1 1 d . . . . .
H58 H 0.925082 0.983108 0.184201 0.025 Uiso 1 1 calc R . . . .
N4 N 0.85813(18) 0.96993(16) -0.02237(11) 0.0334(6) Uani 1 1 d . . . . .
C15 C 1.20076(19) 0.42563(17) 0.09733(11) 0.0245(5) Uani 1 1 d . . . . .
H15A H 1.149668 0.407111 0.088880 0.037 Uiso 1 1 calc GR . . . .
H15B H 1.258631 0.380181 0.095656 0.037 Uiso 1 1 calc GR . . . .
H15C H 1.204602 0.470453 0.069067 0.037 Uiso 1 1 calc GR . . . .
C34 C 1.12763(17) 0.95446(16) 0.23294(11) 0.0196(5) Uani 1 1 d . . . . .
H34 H 1.105659 1.010964 0.220395 0.024 Uiso 1 1 calc R . . . .
C13 C 1.09163(17) 0.55202(15) 0.22261(10) 0.0177(5) Uani 1 1 d . . . . .
H13 H 1.132743 0.526983 0.252296 0.021 Uiso 1 1 calc R . . . .
C12 C 1.10970(17) 0.52167(15) 0.16705(10) 0.0170(5) Uani 1 1 d . . . . .
C5 C 0.85238(19) 0.92326(16) 0.02923(11) 0.0229(5) Uani 1 1 d . . . . .
C71 C 0.48447(16) 0.78095(14) 0.15189(11) 0.0173(5) Uani 1 1 d . . . . .
C89 C 0.60143(17) 0.43403(14) 0.16867(11) 0.0196(5) Uani 1 1 d . . . . .
C11 C 1.04392(18) 0.56408(16) 0.12480(10) 0.0198(5) Uani 1 1 d . . . . .
H11 H 1.052691 0.547550 0.087039 0.024 Uiso 1 1 calc R . . . .
C65 C 0.72280(18) 0.52307(15) 0.04308(10) 0.0194(5) Uani 1 1 d . . . . .
H65 H 0.747730 0.465644 0.051508 0.023 Uiso 1 1 calc R . . . .
C4 C 0.76557(18) 0.92681(15) 0.05859(11) 0.0212(5) Uani 1 1 d . . . . .
H4 H 0.709703 0.961209 0.042772 0.025 Uiso 1 1 calc R . . . .
C84 C 0.86036(17) 0.45775(15) 0.18141(11) 0.0209(5) Uani 1 1 d . . . . .
H84 H 0.857776 0.502321 0.153583 0.025 Uiso 1 1 calc R . . . .
C72 C 0.53849(17) 0.82885(15) 0.12610(11) 0.0212(5) Uani 1 1 d . . . . .
H72 H 0.594392 0.803796 0.105341 0.025 Uiso 1 1 calc R . . . .
C33 C 1.17570(17) 0.91907(16) 0.28534(11) 0.0204(5) Uani 1 1 d . . . . .
H33 H 1.189848 0.948070 0.313329 0.024 Uiso 1 1 calc R . . . .
C83 C 0.77782(17) 0.44140(15) 0.20187(11) 0.0185(5) Uani 1 1 d . . . . .
C37 C 0.91859(17) 0.92479(16) 0.41076(11) 0.0208(5) Uani 1 1 d . . . . .
H37A H 0.886107 0.892280 0.436024 0.025 Uiso 1 1 calc R . . . .
H37B H 0.930501 0.964687 0.433553 0.025 Uiso 1 1 calc R . . . .
C28 C 0.70002(18) 0.92740(15) 0.24577(11) 0.0210(5) Uani 1 1 d . . . . .
H28 H 0.751960 0.943232 0.231568 0.025 Uiso 1 1 calc R . . . .
C94 C 0.54471(18) 0.41360(16) 0.21502(12) 0.0242(5) Uani 1 1 d . . . . .
H94 H 0.540466 0.436499 0.250376 0.029 Uiso 1 1 calc R . . . .
C17 C 0.82316(19) 0.60075(16) 0.29512(11) 0.0229(5) Uani 1 1 d . . . . .
H17 H 0.833852 0.577468 0.259516 0.027 Uiso 1 1 calc R . . . .
C14 C 1.01312(17) 0.61870(15) 0.23285(10) 0.0175(5) Uani 1 1 d . . . . .
H14 H 1.003328 0.637615 0.269929 0.021 Uiso 1 1 calc R . . . .
C76 C 0.40068(17) 0.81998(16) 0.18317(12) 0.0219(5) Uani 1 1 d . . . . .
H76 H 0.364063 0.788408 0.200902 0.026 Uiso 1 1 calc R . . . .
C45 C 1.02412(18) 0.75093(15) 0.40496(10) 0.0206(5) Uani 1 1 d . . . . .
C6 C 0.93279(18) 0.87085(16) 0.05799(11) 0.0227(5) Uani 1 1 d . . . . .
H6 H 0.992488 0.865798 0.041134 0.027 Uiso 1 1 calc R . . . .
C67 C 0.62105(17) 0.65343(16) 0.01862(10) 0.0195(5) Uani 1 1 d . . . . .
H67 H 0.566859 0.696783 0.008564 0.023 Uiso 1 1 calc R . . . .
C56 C 0.89949(19) 1.12872(16) 0.38450(11) 0.0230(5) Uani 1 1 d . . . . .
H56 H 0.846049 1.114108 0.396830 0.028 Uiso 1 1 calc R . . . .
C7 C 0.92322(17) 0.82717(15) 0.11088(11) 0.0201(5) Uani 1 1 d . . . . .
H7 H 0.977816 0.794545 0.128971 0.024 Uiso 1 1 calc R . . . .
C85 C 0.94662(18) 0.40779(16) 0.20234(12) 0.0249(5) Uani 1 1 d . . . . .
H85 H 1.001420 0.419195 0.188547 0.030 Uiso 1 1 calc R . . . .
C32 C 1.19780(16) 0.83094(16) 0.28653(11) 0.0212(5) Uani 1 1 d . . . . .
H32 H 1.229554 0.792274 0.315758 0.025 Uiso 1 1 calc R . . . .
C64 C 0.77264(17) 0.58087(15) 0.04202(10) 0.0178(5) Uani 1 1 d . . . . .
H64 H 0.835522 0.568140 0.050328 0.021 Uiso 1 1 calc R . . . .
C10 C 0.96705(17) 0.62967(15) 0.13931(10) 0.0183(5) Uani 1 1 d . . . . .
H10 H 0.924466 0.655913 0.110610 0.022 Uiso 1 1 calc R . . . .
C31 C 1.16393(16) 0.81148(15) 0.23637(11) 0.0187(5) Uani 1 1 d . . . . .
C35 C 1.11924(17) 0.88881(15) 0.20348(10) 0.0184(5) Uani 1 1 d . . . . .
H35 H 1.089654 0.894850 0.168592 0.022 Uiso 1 1 calc R . . . .
C66 C 0.62784(18) 0.56751(15) 0.02908(10) 0.0196(5) Uani 1 1 d . . . . .
H66 H 0.579685 0.544831 0.027147 0.024 Uiso 1 1 calc R . . . .
C53 C 1.0578(2) 1.17335(17) 0.34830(11) 0.0256(5) Uani 1 1 d . . . . .
H53 H 1.110945 1.188448 0.336105 0.031 Uiso 1 1 calc R . . . .
C63 C 0.70972(17) 0.66234(15) 0.02595(10) 0.0183(5) Uani 1 1 d . . . . .
C36 C 1.17594(19) 0.72720(16) 0.21783(12) 0.0251(5) Uani 1 1 d . . . . .
H36A H 1.197670 0.685774 0.249812 0.038 Uiso 1 1 calc GR . . . .
H36B H 1.221174 0.716155 0.185423 0.038 Uiso 1 1 calc GR . . . .
H36C H 1.116706 0.725439 0.206320 0.038 Uiso 1 1 calc GR . . . .
C55 C 0.9192(2) 1.19021(17) 0.41110(11) 0.0284(6) Uani 1 1 d . . . . .
H55 H 0.879136 1.216429 0.441042 0.034 Uiso 1 1 calc R . . . .
C27 C 0.6221(2) 0.98780(17) 0.26682(13) 0.0287(6) Uani 1 1 d . . . . .
H27 H 0.622515 1.042450 0.266271 0.034 Uiso 1 1 calc R . . . .
C50 C 1.0573(2) 0.68713(16) 0.36822(11) 0.0269(6) Uani 1 1 d . . . . .
H50 H 1.082262 0.697497 0.331012 0.032 Uiso 1 1 calc R . . . .
C59 C 0.82215(19) 1.07631(16) 0.14382(12) 0.0243(5) Uani 1 1 d . . . . .
H59 H 0.833351 1.055711 0.107262 0.029 Uiso 1 1 calc R . . . .
C69 C 0.50856(18) 0.62297(15) 0.21970(11) 0.0217(5) Uani 1 1 d . . . . .
H69A H 0.485232 0.666810 0.245956 0.026 Uiso 1 1 calc R . . . .
H69B H 0.464024 0.592195 0.221739 0.026 Uiso 1 1 calc R . . . .
C86 C 0.95122(19) 0.34121(17) 0.24359(12) 0.0264(5) Uani 1 1 d . . . . .
H86 H 1.008960 0.307685 0.257458 0.032 Uiso 1 1 calc R . . . .
C44 C 1.1257(2) 0.9384(2) 0.43995(12) 0.0307(6) Uani 1 1 d . . . . .
H44 H 1.076398 0.986758 0.430389 0.037 Uiso 1 1 calc R . . . .
C68 C 0.73728(19) 0.73962(16) 0.01563(12) 0.0241(5) Uani 1 1 d . . . . .
H68A H 0.681922 0.787648 0.016791 0.036 Uiso 1 1 calc GR . . . .
H68B H 0.769586 0.740741 -0.021974 0.036 Uiso 1 1 calc GR . . . .
H68C H 0.778067 0.740220 0.045435 0.036 Uiso 1 1 calc GR . . . .
C93 C 0.49454(19) 0.35945(16) 0.20892(14) 0.0303(6) Uani 1 1 d . . . . .
H93 H 0.456817 0.346705 0.240126 0.036 Uiso 1 1 calc R . . . .
C20 C 0.7913(2) 0.66714(19) 0.39918(12) 0.0297(6) Uani 1 1 d . . . . .
H20 H 0.779545 0.692534 0.433977 0.036 Uiso 1 1 calc R . . . .
C73 C 0.50932(18) 0.91431(16) 0.13117(13) 0.0261(6) Uani 1 1 d . . . . .
H73 H 0.545447 0.946279 0.113370 0.031 Uiso 1 1 calc R . . . .
C24 C 0.62875(18) 0.82703(17) 0.26599(11) 0.0235(5) Uani 1 1 d . . . . .
H24 H 0.630238 0.771966 0.265760 0.028 Uiso 1 1 calc R . . . .
C21 C 0.80151(18) 0.71252(16) 0.34723(11) 0.0224(5) Uani 1 1 d . . . . .
H21 H 0.797532 0.768015 0.348559 0.027 Uiso 1 1 calc R . . . .
C61 C 0.7335(2) 1.18041(18) 0.20684(15) 0.0364(7) Uani 1 1 d . . . . .
H61 H 0.685018 1.229680 0.212623 0.044 Uiso 1 1 calc R . . . .
C75 C 0.37205(18) 0.90468(17) 0.18789(13) 0.0257(5) Uani 1 1 d . . . . .
H75 H 0.315769 0.930142 0.208147 0.031 Uiso 1 1 calc R . . . .
C39 C 1.12287(18) 0.86152(18) 0.42607(10) 0.0228(5) Uani 1 1 d . . . . .
C19 C 0.7987(2) 0.58249(19) 0.39977(12) 0.0317(6) Uani 1 1 d . . . . .
C91 C 0.55695(19) 0.34307(17) 0.11079(14) 0.0305(6) Uani 1 1 d . . . . .
H91 H 0.561292 0.319468 0.075710 0.037 Uiso 1 1 calc R . . . .
C54 C 0.9984(2) 1.21243(17) 0.39311(11) 0.0281(6) Uani 1 1 d . . . . .
H54 H 1.011821 1.253440 0.410984 0.034 Uiso 1 1 calc R . . . .
C92 C 0.50024(19) 0.32439(17) 0.15687(15) 0.0335(7) Uani 1 1 d . . . . .
H92 H 0.466196 0.288511 0.152890 0.040 Uiso 1 1 calc R . . . .
C18 C 0.8149(2) 0.55005(18) 0.34469(12) 0.0289(6) Uani 1 1 d . . . . .
H18 H 0.819899 0.494621 0.341916 0.035 Uiso 1 1 calc R . . . .
C46 C 0.9890(2) 0.73329(17) 0.46103(11) 0.0257(5) Uani 1 1 d . . . . .
H46 H 0.967172 0.775337 0.486225 0.031 Uiso 1 1 calc R . . . .
C62 C 0.7886(2) 1.13718(17) 0.25297(13) 0.0299(6) Uani 1 1 d . . . . .
H62 H 0.776927 1.157886 0.289497 0.036 Uiso 1 1 calc R . . . .
C78 C 0.36879(19) 0.72936(17) 0.06867(12) 0.0265(5) Uani 1 1 d . . . . .
H78 H 0.386070 0.777507 0.062162 0.032 Uiso 1 1 calc R . . . .
C90 C 0.60750(18) 0.39698(16) 0.11663(12) 0.0243(5) Uani 1 1 d . . . . .
H90 H 0.645961 0.408596 0.085458 0.029 Uiso 1 1 calc R . . . .
C60 C 0.7509(2) 1.15011(17) 0.15224(13) 0.0284(6) Uani 1 1 d . . . . .
H60 H 0.714569 1.179438 0.121244 0.034 Uiso 1 1 calc R . . . .
N8 N 0.7921(2) 0.53456(19) 0.45027(12) 0.0461(7) Uani 1 1 d . . . . .
C96 C 0.4616(2) 1.1370(2) 0.08205(14) 0.0387(7) Uani 1 1 d . . . . .
H96A H 0.430738 1.196828 0.079607 0.046 Uiso 1 1 calc R . . . .
H96B H 0.414466 1.110052 0.094357 0.046 Uiso 1 1 calc R . . . .
C88 C 0.78325(19) 0.37436(18) 0.24337(13) 0.0295(6) Uani 1 1 d . . . . .
H88 H 0.728624 0.362736 0.257286 0.035 Uiso 1 1 calc R . . . .
C48 C 1.0180(3) 0.59119(18) 0.44248(12) 0.0372(7) Uani 1 1 d . . . . .
H48 H 1.015637 0.537950 0.454922 0.045 Uiso 1 1 calc R . . . .
C82 C 0.39179(19) 0.59186(17) 0.11535(14) 0.0285(6) Uani 1 1 d . . . . .
H82 H 0.424994 0.546768 0.140127 0.034 Uiso 1 1 calc R . . . .
N10 N 0.46293(19) 1.02367(19) 0.31077(15) 0.0491(8) Uani 1 1 d . . . . .
C26 C 0.54177(19) 0.9666(2) 0.28920(13) 0.0317(6) Uani 1 1 d . . . . .
C25 C 0.54849(19) 0.88305(19) 0.28817(12) 0.0290(6) Uani 1 1 d . . . . .
H25 H 0.498130 0.865043 0.302647 0.035 Uiso 1 1 calc R . . . .
C16 C 1.24488(19) 0.40696(18) 0.20187(13) 0.0304(6) Uani 1 1 d . . . . .
H16A H 1.289172 0.357759 0.187288 0.046 Uiso 1 1 calc GR . . . .
H16B H 1.207011 0.391176 0.233678 0.046 Uiso 1 1 calc GR . . . .
H16C H 1.278201 0.440491 0.215326 0.046 Uiso 1 1 calc GR . . . .
C49 C 1.0532(3) 0.60752(18) 0.38698(12) 0.0363(7) Uani 1 1 d . . . . .
H49 H 1.074267 0.565246 0.361939 0.044 Uiso 1 1 calc R . . . .
C40 C 1.1984(2) 0.7895(2) 0.44063(13) 0.0339(7) Uani 1 1 d . . . . .
H40 H 1.197760 0.737723 0.431576 0.041 Uiso 1 1 calc R . . . .
C79 C 0.2938(2) 0.7234(2) 0.03957(13) 0.0331(6) Uani 1 1 d . . . . .
H79 H 0.261445 0.767392 0.013663 0.040 Uiso 1 1 calc R . . . .
C80 C 0.2674(2) 0.6523(2) 0.04919(14) 0.0351(7) Uani 1 1 d . . . . .
H80 H 0.216637 0.648648 0.030406 0.042 Uiso 1 1 calc R . . . .
C74 C 0.42691(18) 0.95197(16) 0.16255(13) 0.0263(6) Uani 1 1 d . . . . .
H74 H 0.408386 1.008895 0.166610 0.032 Uiso 1 1 calc R . . . .
C47 C 0.9863(2) 0.65395(19) 0.47952(12) 0.0337(7) Uani 1 1 d . . . . .
H47 H 0.962989 0.642855 0.517073 0.040 Uiso 1 1 calc R . . . .
C97 C 1.0061(2) 0.71004(19) -0.07841(15) 0.0367(7) Uani 1 1 d . . . . .
H97A H 0.987970 0.704498 -0.116829 0.044 Uiso 1 1 calc R . . . .
H97B H 0.957191 0.755970 -0.062052 0.044 Uiso 1 1 calc R . . . .
C81 C 0.3168(2) 0.5867(2) 0.08678(16) 0.0368(7) Uani 1 1 d . . . . .
H81 H 0.299522 0.538576 0.092954 0.044 Uiso 1 1 calc R . . . .
C9 C 0.9440(2) 0.9523(2) -0.05897(14) 0.0420(8) Uani 1 1 d . . . . .
H9A H 0.997254 0.935196 -0.034786 0.063 Uiso 1 1 calc GR . . . .
H9B H 0.944250 1.001515 -0.083645 0.063 Uiso 1 1 calc GR . . . .
H9C H 0.947465 0.908332 -0.082753 0.063 Uiso 1 1 calc GR . . . .
C43 C 1.2023(2) 0.9430(3) 0.46811(13) 0.0433(9) Uani 1 1 d . . . . .
H43 H 1.203821 0.994459 0.477228 0.052 Uiso 1 1 calc R . . . .
C87 C 0.8692(2) 0.32475(19) 0.26417(14) 0.0338(7) Uani 1 1 d . . . . .
H87 H 0.871902 0.280202 0.292040 0.041 Uiso 1 1 calc R . . . .
C42 C 1.2760(2) 0.8716(3) 0.48259(15) 0.0526(11) Uani 1 1 d . . . . .
H42 H 1.326605 0.874927 0.501743 0.063 Uiso 1 1 calc R . . . .
C95 C 1.2275(3) 0.3173(2) 0.35807(15) 0.0447(8) Uani 1 1 d . . . . .
H95A H 1.267221 0.351259 0.361924 0.054 Uiso 1 1 calc R . . . .
H95B H 1.246467 0.291064 0.321778 0.054 Uiso 1 1 calc R . . . .
C8 C 0.7719(2) 1.0220(2) -0.04973(14) 0.0397(7) Uani 1 1 d . . . . .
H8A H 0.737375 0.987365 -0.060007 0.060 Uiso 1 1 calc GR . . . .
H8B H 0.787478 1.052818 -0.084327 0.060 Uiso 1 1 calc GR . . . .
H8C H 0.734002 1.060243 -0.022870 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.3825(2) 0.9990(3) 0.33410(17) 0.0537(10) Uani 1 1 d . . . . .
H29A H 0.355206 0.982562 0.303128 0.081 Uiso 1 1 calc GR . . . .
H29B H 0.336669 1.045050 0.351293 0.081 Uiso 1 1 calc GR . . . .
H29C H 0.402519 0.952884 0.363326 0.081 Uiso 1 1 calc GR . . . .
C41 C 1.2741(2) 0.7956(3) 0.46854(15) 0.0471(9) Uani 1 1 d . . . . .
H41 H 1.324102 0.747704 0.477847 0.057 Uiso 1 1 calc R . . . .
C22 C 0.7924(3) 0.4494(3) 0.44847(16) 0.0576(11) Uani 1 1 d . . . . .
H22A H 0.738947 0.449637 0.428237 0.086 Uiso 1 1 calc GR . . . .
H22B H 0.789280 0.424146 0.487626 0.086 Uiso 1 1 calc GR . . . .
H22C H 0.849144 0.418194 0.428371 0.086 Uiso 1 1 calc GR . . . .
C23 C 0.7691(3) 0.5727(3) 0.50557(14) 0.0573(11) Uani 1 1 d . . . . .
H23A H 0.813366 0.600886 0.510998 0.086 Uiso 1 1 calc GR . . . .
H23B H 0.771943 0.530248 0.537121 0.086 Uiso 1 1 calc GR . . . .
H23C H 0.706728 0.612182 0.504946 0.086 Uiso 1 1 calc GR . . . .
C30 C 0.4546(3) 1.1112(3) 0.3059(2) 0.0724(14) Uani 1 1 d . . . . .
H30A H 0.501661 1.119212 0.328265 0.109 Uiso 1 1 calc GR . . . .
H30B H 0.393248 1.142730 0.320529 0.109 Uiso 1 1 calc GR . . . .
H30C H 0.463393 1.129872 0.265609 0.109 Uiso 1 1 calc GR . . . .
P5 P 0.78577(5) 0.82192(4) -0.18424(3) 0.02502(14) Uani 1 1 d . . . . .
F2 F 0.88820(12) 0.83162(11) -0.18883(8) 0.0371(4) Uani 1 1 d . . . . .
F4 F 0.68301(13) 0.81173(14) -0.17963(9) 0.0471(5) Uani 1 1 d . . . . .
F6 F 0.80930(13) 0.77285(12) -0.24150(8) 0.0433(5) Uani 1 1 d . . . . .
F3 F 0.74796(15) 0.90752(12) -0.22390(10) 0.0528(5) Uani 1 1 d . . . . .
F5 F 0.75962(17) 0.87154(15) -0.12713(10) 0.0585(6) Uani 1 1 d . . . . .
F1 F 0.82433(16) 0.73618(13) -0.14489(10) 0.0543(6) Uani 1 1 d . . . . .
P6 P 1.34193(3) 0.51659(4) 0.33348(2) 0.0438(2) Uani 0.7825(14) 1 d D . P A 1
F8 F 1.45699(15) 0.51290(17) 0.33374(11) 0.0444(6) Uani 0.7821 1 d D . P A 1
F9 F 1.34414(19) 0.53477(18) 0.26883(10) 0.0491(6) Uani 0.7821 1 d D . P A 1
F12 F 1.3742(3) 0.4236(2) 0.3344(2) 0.0970(15) Uani 0.7821 1 d D . P A 1
F11 F 1.3237(3) 0.6195(2) 0.34022(18) 0.0934(13) Uani 0.7821 1 d D . P A 1
F10 F 1.2387(2) 0.5293(3) 0.34230(16) 0.1040(16) Uani 0.7821 1 d D . P A 1
F7 F 1.3523(3) 0.5101(4) 0.40654(12) 0.122(2) Uani 0.7821 1 d D . P A 1
I1 I 1.34193(3) 0.51659(4) 0.33348(2) 0.0438(2) Uani 0.2175(14) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N9 2.107(2) . ?
Ru1 C1 2.037(2) . ?
Ru1 N7 2.100(2) . ?
Ru1 N5 2.095(2) . ?
Ru1 C2 2.037(2) . ?
Ru1 N3 2.1088(19) . ?
Fe2 P3 2.1963(6) . ?
Fe2 P4 2.1944(7) . ?
Fe2 N2 1.927(2) . ?
Fe2 C65 2.070(2) . ?
Fe2 C67 2.091(2) . ?
Fe2 C64 2.096(2) . ?
Fe2 C66 2.067(2) . ?
Fe2 C63 2.133(2) . ?
Fe1 P2 2.1961(6) . ?
Fe1 P1 2.1952(7) . ?
Fe1 N1 1.924(2) . ?
Fe1 C34 2.075(2) . ?
Fe1 C33 2.063(2) . ?
Fe1 C32 2.099(2) . ?
Fe1 C31 2.146(2) . ?
Fe1 C35 2.108(2) . ?
P2 C38 1.835(2) . ?
P2 C57 1.831(3) . ?
P2 C51 1.841(2) . ?
P3 C77 1.833(3) . ?
P3 C71 1.821(2) . ?
P3 C69 1.861(3) . ?
P4 C70 1.840(2) . ?
P4 C89 1.842(3) . ?
P4 C83 1.826(3) . ?
P1 C37 1.861(2) . ?
P1 C45 1.831(3) . ?
P1 C39 1.828(3) . ?
Cl1 C95 1.769(4) . ?
Cl5 C97 1.764(3) . ?
Cl2 C95 1.776(4) . ?
Cl3 C96 1.753(3) . ?
Cl4 C96 1.772(3) . ?
Cl6 C97 1.751(3) . ?
N1 C1 1.160(3) . ?
N2 C2 1.156(3) . ?
N9 C28 1.342(3) . ?
N9 C24 1.352(3) . ?
N7 C17 1.347(3) . ?
N7 C21 1.351(3) . ?
N5 C14 1.347(3) . ?
N5 C10 1.354(3) . ?
N3 C3 1.350(3) . ?
N3 C7 1.347(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.536(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C69 1.533(4) . ?
C52 H52 0.9300 . ?
C52 C51 1.402(3) . ?
C52 C53 1.379(4) . ?
C57 C58 1.389(3) . ?
C57 C62 1.396(3) . ?
C51 C56 1.398(3) . ?
C77 C78 1.396(4) . ?
C77 C82 1.392(4) . ?
N6 C15 1.452(3) . ?
N6 C12 1.353(3) . ?
N6 C16 1.453(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.393(4) . ?
N4 C5 1.368(3) . ?
N4 C9 1.448(4) . ?
N4 C8 1.459(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C33 1.429(4) . ?
C34 C35 1.413(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.407(3) . ?
C13 C14 1.372(3) . ?
C12 C11 1.409(3) . ?
C5 C4 1.407(4) . ?
C5 C6 1.413(4) . ?
C71 C72 1.385(3) . ?
C71 C76 1.402(3) . ?
C89 C94 1.397(4) . ?
C89 C90 1.398(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.370(3) . ?
C65 H65 0.9300 . ?
C65 C64 1.413(3) . ?
C65 C66 1.427(4) . ?
C4 H4 0.9300 . ?
C84 H84 0.9300 . ?
C84 C83 1.393(3) . ?
C84 C85 1.391(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.391(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.424(4) . ?
C83 C88 1.390(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C27 1.379(3) . ?
C94 H94 0.9300 . ?
C94 C93 1.390(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(4) . ?
C14 H14 0.9300 . ?
C76 H76 0.9300 . ?
C76 C75 1.378(4) . ?
C45 C50 1.388(4) . ?
C45 C46 1.395(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(3) . ?
C67 H67 0.9300 . ?
C67 C66 1.426(3) . ?
C67 C63 1.415(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.389(4) . ?
C7 H7 0.9300 . ?
C85 H85 0.9300 . ?
C85 C86 1.383(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.412(4) . ?
C64 H64 0.9300 . ?
C64 C63 1.431(3) . ?
C10 H10 0.9300 . ?
C31 C35 1.430(3) . ?
C31 C36 1.492(3) . ?
C35 H35 0.9300 . ?
C66 H66 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.387(4) . ?
C63 C68 1.491(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C55 H55 0.9300 . ?
C55 C54 1.381(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.413(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.394(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.382(4) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C86 H86 0.9300 . ?
C86 C87 1.387(4) . ?
C44 H44 0.9300 . ?
C44 C39 1.395(4) . ?
C44 C43 1.394(4) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C93 H93 0.9300 . ?
C93 C92 1.382(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(4) . ?
C20 C19 1.406(4) . ?
C73 H73 0.9300 . ?
C73 C74 1.383(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(4) . ?
C21 H21 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.389(4) . ?
C61 C60 1.386(4) . ?
C75 H75 0.9300 . ?
C75 C74 1.384(4) . ?
C39 C40 1.405(4) . ?
C19 C18 1.412(4) . ?
C19 N8 1.361(4) . ?
C91 H91 0.9300 . ?
C91 C92 1.382(4) . ?
C91 C90 1.390(4) . ?
C54 H54 0.9300 . ?
C92 H92 0.9300 . ?
C18 H18 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.382(4) . ?
C62 H62 0.9300 . ?
C78 H78 0.9300 . ?
C78 C79 1.394(4) . ?
C90 H90 0.9300 . ?
C60 H60 0.9300 . ?
N8 C22 1.452(5) . ?
N8 C23 1.460(5) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C88 H88 0.9300 . ?
C88 C87 1.384(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.378(4) . ?
C48 C47 1.379(4) . ?
C82 H82 0.9300 . ?
C82 C81 1.381(4) . ?
N10 C26 1.364(3) . ?
N10 C29 1.449(5) . ?
N10 C30 1.446(6) . ?
C26 C25 1.395(4) . ?
C25 H25 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C49 H49 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.388(5) . ?
C79 H79 0.9300 . ?
C79 C80 1.380(4) . ?
C80 H80 0.9300 . ?
C80 C81 1.378(5) . ?
C74 H74 0.9300 . ?
C47 H47 0.9300 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C81 H81 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C42 1.383(6) . ?
C87 H87 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.377(6) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C41 H41 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
P5 F2 1.5952(18) . ?
P5 F4 1.603(2) . ?
P5 F6 1.5933(18) . ?
P5 F3 1.591(2) . ?
P5 F5 1.595(2) . ?
P5 F1 1.591(2) . ?
P6 F8 1.711(2) . ?
P6 F9 1.488(2) . ?
P6 F12 1.496(3) . ?
P6 F11 1.704(3) . ?
P6 F10 1.496(3) . ?
P6 F7 1.692(3) . ?

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
N9 Ru1 N3 91.65(8) . . ?
C1 Ru1 N9 91.50(8) . . ?
C1 Ru1 N7 92.73(9) . . ?
C1 Ru1 N5 89.01(8) . . ?
C1 Ru1 C2 175.84(9) . . ?
C1 Ru1 N3 87.25(8) . . ?
N7 Ru1 N9 88.36(8) . . ?
N7 Ru1 N3 179.97(9) . . ?
N5 Ru1 N9 176.63(8) . . ?
N5 Ru1 N7 88.29(8) . . ?
N5 Ru1 N3 91.70(8) . . ?
C2 Ru1 N9 91.92(9) . . ?
C2 Ru1 N7 89.76(9) . . ?
C2 Ru1 N5 87.72(8) . . ?
C2 Ru1 N3 90.27(8) . . ?
P4 Fe2 P3 84.53(2) . . ?
N2 Fe2 P3 90.35(6) . . ?
N2 Fe2 P4 91.00(6) . . ?
N2 Fe2 C65 129.38(9) . . ?
N2 Fe2 C67 122.62(9) . . ?
N2 Fe2 C64 94.47(9) . . ?
N2 Fe2 C66 158.16(9) . . ?
N2 Fe2 C63 91.42(9) . . ?
C65 Fe2 P3 140.27(7) . . ?
C65 Fe2 P4 93.07(7) . . ?
C65 Fe2 C67 66.75(10) . . ?
C65 Fe2 C64 39.65(9) . . ?
C65 Fe2 C63 66.48(9) . . ?
C67 Fe2 P3 94.29(7) . . ?
C67 Fe2 P4 146.38(7) . . ?
C67 Fe2 C64 66.26(9) . . ?
C67 Fe2 C63 39.12(10) . . ?
C64 Fe2 P3 159.33(7) . . ?
C64 Fe2 P4 115.40(7) . . ?
C64 Fe2 C63 39.53(9) . . ?
C66 Fe2 P3 102.83(7) . . ?
C66 Fe2 P4 107.36(7) . . ?
C66 Fe2 C65 40.34(10) . . ?
C66 Fe2 C67 40.10(10) . . ?
C66 Fe2 C64 67.27(10) . . ?
C66 Fe2 C63 66.93(10) . . ?
C63 Fe2 P3 120.39(7) . . ?
C63 Fe2 P4 154.93(7) . . ?
P1 Fe1 P2 84.58(2) . . ?
N1 Fe1 P2 89.89(6) . . ?
N1 Fe1 P1 91.44(6) . . ?
N1 Fe1 C34 128.92(9) . . ?
N1 Fe1 C33 158.89(9) . . ?
N1 Fe1 C32 123.87(9) . . ?
N1 Fe1 C31 92.59(9) . . ?
N1 Fe1 C35 94.79(9) . . ?
C34 Fe1 P2 93.53(7) . . ?
C34 Fe1 P1 139.63(7) . . ?
C34 Fe1 C32 66.62(10) . . ?
C34 Fe1 C31 66.23(9) . . ?
C34 Fe1 C35 39.47(9) . . ?
C33 Fe1 P2 107.41(7) . . ?
C33 Fe1 P1 101.93(7) . . ?
C33 Fe1 C34 40.40(10) . . ?
C33 Fe1 C32 40.01(10) . . ?
C33 Fe1 C31 66.64(10) . . ?
C33 Fe1 C35 67.00(10) . . ?
C32 Fe1 P2 146.24(8) . . ?
C32 Fe1 P1 93.45(7) . . ?
C32 Fe1 C31 38.83(10) . . ?
C32 Fe1 C35 65.81(10) . . ?
C31 Fe1 P2 155.51(7) . . ?
C31 Fe1 P1 119.68(7) . . ?
C35 Fe1 P2 116.24(7) . . ?
C35 Fe1 P1 158.20(7) . . ?
C35 Fe1 C31 39.27(9) . . ?
C38 P2 Fe1 104.74(8) . . ?
C38 P2 C51 102.15(11) . . ?
C57 P2 Fe1 119.43(8) . . ?
C57 P2 C38 105.65(11) . . ?
C57 P2 C51 102.84(11) . . ?
C51 P2 Fe1 119.96(8) . . ?
C77 P3 Fe2 116.69(8) . . ?
C77 P3 C69 104.86(12) . . ?
C71 P3 Fe2 119.42(8) . . ?
C71 P3 C77 100.73(11) . . ?
C71 P3 C69 103.21(11) . . ?
C69 P3 Fe2 110.18(8) . . ?
C70 P4 Fe2 104.83(8) . . ?
C70 P4 C89 103.48(11) . . ?
C89 P4 Fe2 119.30(8) . . ?
C83 P4 Fe2 120.43(8) . . ?
C83 P4 C70 104.00(11) . . ?
C83 P4 C89 102.65(11) . . ?
C37 P1 Fe1 110.30(8) . . ?
C45 P1 Fe1 120.23(8) . . ?
C45 P1 C37 102.51(11) . . ?
C39 P1 Fe1 114.23(8) . . ?
C39 P1 C37 105.89(12) . . ?
C39 P1 C45 102.17(12) . . ?
C1 N1 Fe1 175.85(19) . . ?
C2 N2 Fe2 174.34(19) . . ?
C28 N9 Ru1 123.27(16) . . ?
C28 N9 C24 115.8(2) . . ?
C24 N9 Ru1 120.84(17) . . ?
N1 C1 Ru1 174.0(2) . . ?
C17 N7 Ru1 122.15(17) . . ?
C17 N7 C21 115.4(2) . . ?
C21 N7 Ru1 122.45(17) . . ?
C14 N5 Ru1 120.12(15) . . ?
C14 N5 C10 115.7(2) . . ?
C10 N5 Ru1 124.12(16) . . ?
N2 C2 Ru1 174.7(2) . . ?
C3 N3 Ru1 121.70(16) . . ?
C7 N3 Ru1 123.17(16) . . ?
C7 N3 C3 115.1(2) . . ?
P2 C38 H38A 110.4 . . ?
P2 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
C37 C38 P2 106.59(16) . . ?
C37 C38 H38A 110.4 . . ?
C37 C38 H38B 110.4 . . ?
N3 C3 H3 117.5 . . ?
N3 C3 C4 124.9(2) . . ?
C4 C3 H3 117.5 . . ?
P4 C70 H70A 110.1 . . ?
P4 C70 H70B 110.1 . . ?
H70A C70 H70B 108.5 . . ?
C69 C70 P4 107.83(17) . . ?
C69 C70 H70A 110.1 . . ?
C69 C70 H70B 110.1 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C53 C52 C51 120.7(2) . . ?
C58 C57 P2 119.42(18) . . ?
C58 C57 C62 119.0(2) . . ?
C62 C57 P2 121.6(2) . . ?
C52 C51 P2 119.91(18) . . ?
C56 C51 P2 121.95(19) . . ?
C56 C51 C52 118.1(2) . . ?
C78 C77 P3 120.73(19) . . ?
C82 C77 P3 121.0(2) . . ?
C82 C77 C78 118.2(2) . . ?
C15 N6 C16 119.5(2) . . ?
C12 N6 C15 119.9(2) . . ?
C12 N6 C16 120.4(2) . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.5(2) . . ?
C59 C58 H58 119.8 . . ?
C5 N4 C9 121.5(2) . . ?
C5 N4 C8 119.5(2) . . ?
C9 N4 C8 116.7(2) . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Fe1 C34 H34 124.8 . . ?
C33 C34 Fe1 69.34(14) . . ?
C33 C34 H34 125.9 . . ?
C35 C34 Fe1 71.53(13) . . ?
C35 C34 H34 125.9 . . ?
C35 C34 C33 108.2(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.7(2) . . ?
N6 C12 C13 121.8(2) . . ?
N6 C12 C11 122.1(2) . . ?
C13 C12 C11 116.0(2) . . ?
N4 C5 C4 122.1(2) . . ?
N4 C5 C6 122.6(2) . . ?
C4 C5 C6 115.3(2) . . ?
C72 C71 P3 120.65(18) . . ?
C72 C71 C76 118.9(2) . . ?
C76 C71 P3 120.40(19) . . ?
C94 C89 P4 121.5(2) . . ?
C94 C89 C90 117.9(2) . . ?
C90 C89 P4 120.61(19) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
Fe2 C65 H65 125.0 . . ?
C64 C65 Fe2 71.19(13) . . ?
C64 C65 H65 125.7 . . ?
C64 C65 C66 108.6(2) . . ?
C66 C65 Fe2 69.74(13) . . ?
C66 C65 H65 125.7 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 H84 119.8 . . ?
C85 C84 C83 120.4(2) . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.2(2) . . ?
C73 C72 H72 119.9 . . ?
Fe1 C33 H33 123.5 . . ?
C34 C33 Fe1 70.26(14) . . ?
C34 C33 H33 126.5 . . ?
C32 C33 Fe1 71.37(14) . . ?
C32 C33 C34 106.9(2) . . ?
C32 C33 H33 126.5 . . ?
C84 C83 P4 119.81(19) . . ?
C88 C83 P4 121.28(19) . . ?
C88 C83 C84 118.9(2) . . ?
P1 C37 H37A 110.0 . . ?
P1 C37 H37B 110.0 . . ?
C38 C37 P1 108.25(16) . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
N9 C28 H28 117.9 . . ?
N9 C28 C27 124.2(2) . . ?
C27 C28 H28 117.9 . . ?
C89 C94 H94 119.6 . . ?
C93 C94 C89 120.8(3) . . ?
C93 C94 H94 119.6 . . ?
N7 C17 H17 117.6 . . ?
N7 C17 C18 124.7(2) . . ?
C18 C17 H17 117.6 . . ?
N5 C14 C13 124.5(2) . . ?
N5 C14 H14 117.8 . . ?
C13 C14 H14 117.8 . . ?
C71 C76 H76 119.7 . . ?
C75 C76 C71 120.6(2) . . ?
C75 C76 H76 119.7 . . ?
C50 C45 P1 120.07(19) . . ?
C50 C45 C46 118.8(2) . . ?
C46 C45 P1 121.1(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
Fe2 C67 H67 125.1 . . ?
C66 C67 Fe2 69.04(14) . . ?
C66 C67 H67 125.4 . . ?
C63 C67 Fe2 72.02(14) . . ?
C63 C67 H67 125.4 . . ?
C63 C67 C66 109.3(2) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.9(2) . . ?
C55 C56 H56 119.6 . . ?
N3 C7 C6 124.4(2) . . ?
N3 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
C84 C85 H85 119.9 . . ?
C86 C85 C84 120.2(2) . . ?
C86 C85 H85 119.9 . . ?
Fe1 C32 H32 125.2 . . ?
C33 C32 Fe1 68.62(13) . . ?
C33 C32 H32 125.3 . . ?
C31 C32 Fe1 72.41(14) . . ?
C31 C32 C33 109.3(2) . . ?
C31 C32 H32 125.3 . . ?
Fe2 C64 H64 124.9 . . ?
C65 C64 Fe2 69.16(13) . . ?
C65 C64 H64 125.9 . . ?
C65 C64 C63 108.2(2) . . ?
C63 C64 Fe2 71.60(13) . . ?
C63 C64 H64 125.9 . . ?
N5 C10 C11 124.0(2) . . ?
N5 C10 H10 118.0 . . ?
C11 C10 H10 118.0 . . ?
C32 C31 Fe1 68.76(13) . . ?
C32 C31 C35 107.0(2) . . ?
C32 C31 C36 127.9(2) . . ?
C35 C31 Fe1 68.91(13) . . ?
C35 C31 C36 125.0(2) . . ?
C36 C31 Fe1 130.02(17) . . ?
Fe1 C35 H35 125.0 . . ?
C34 C35 Fe1 69.00(13) . . ?
C34 C35 C31 108.5(2) . . ?
C34 C35 H35 125.8 . . ?
C31 C35 Fe1 71.81(13) . . ?
C31 C35 H35 125.8 . . ?
Fe2 C66 H66 124.2 . . ?
C65 C66 Fe2 69.92(13) . . ?
C65 C66 H66 126.6 . . ?
C67 C66 Fe2 70.86(14) . . ?
C67 C66 C65 106.7(2) . . ?
C67 C66 H66 126.6 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.5(3) . . ?
C54 C53 H53 119.7 . . ?
C67 C63 Fe2 68.86(13) . . ?
C67 C63 C64 107.1(2) . . ?
C67 C63 C68 128.0(2) . . ?
C64 C63 Fe2 68.87(13) . . ?
C64 C63 C68 124.8(2) . . ?
C68 C63 Fe2 130.25(17) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0(2) . . ?
C54 C55 H55 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C45 C50 H50 119.9 . . ?
C45 C50 C49 120.1(2) . . ?
C49 C50 H50 119.9 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 120.0 . . ?
P3 C69 H69A 109.8 . . ?
P3 C69 H69B 109.8 . . ?
C70 C69 P3 109.50(16) . . ?
C70 C69 H69A 109.8 . . ?
C70 C69 H69B 109.8 . . ?
H69A C69 H69B 108.2 . . ?
C85 C86 H86 120.2 . . ?
C85 C86 C87 119.6(2) . . ?
C87 C86 H86 120.2 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C39 120.1(3) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C94 C93 H93 119.7 . . ?
C92 C93 C94 120.6(3) . . ?
C92 C93 H93 119.7 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.3(2) . . ?
C74 C73 H73 119.8 . . ?
N9 C24 H24 118.1 . . ?
N9 C24 C25 123.9(3) . . ?
C25 C24 H24 118.1 . . ?
N7 C21 C20 124.3(2) . . ?
N7 C21 H21 117.9 . . ?
C20 C21 H21 117.9 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0(3) . . ?
C76 C75 H75 119.9 . . ?
C76 C75 C74 120.1(2) . . ?
C74 C75 H75 119.9 . . ?
C44 C39 P1 121.0(2) . . ?
C44 C39 C40 118.9(3) . . ?
C40 C39 P1 119.5(2) . . ?
C20 C19 C18 115.7(2) . . ?
N8 C19 C20 122.2(3) . . ?
N8 C19 C18 122.1(3) . . ?
C92 C91 H91 119.9 . . ?
C92 C91 C90 120.3(3) . . ?
C90 C91 H91 119.9 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.7(2) . . ?
C55 C54 H54 120.1 . . ?
C93 C92 C91 119.5(3) . . ?
C93 C92 H92 120.3 . . ?
C91 C92 H92 120.3 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(2) . . ?
C47 C46 H46 119.7 . . ?
C57 C62 H62 119.8 . . ?
C61 C62 C57 120.5(3) . . ?
C61 C62 H62 119.8 . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.6(3) . . ?
C79 C78 H78 119.7 . . ?
C89 C90 H90 119.5 . . ?
C91 C90 C89 121.0(3) . . ?
C91 C90 H90 119.5 . . ?
C59 C60 C61 120.0(3) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C19 N8 C22 120.3(3) . . ?
C19 N8 C23 119.7(3) . . ?
C22 N8 C23 119.3(3) . . ?
Cl3 C96 Cl4 111.34(18) . . ?
Cl3 C96 H96A 109.4 . . ?
Cl3 C96 H96B 109.4 . . ?
Cl4 C96 H96A 109.4 . . ?
Cl4 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?
C83 C88 H88 119.7 . . ?
C87 C88 C83 120.6(3) . . ?
C87 C88 H88 119.7 . . ?
C49 C48 H48 120.1 . . ?
C49 C48 C47 119.9(3) . . ?
C47 C48 H48 120.1 . . ?
C77 C82 H82 119.6 . . ?
C81 C82 C77 120.8(3) . . ?
C81 C82 H82 119.6 . . ?
C26 N10 C29 120.7(3) . . ?
C26 N10 C30 120.5(3) . . ?
C30 N10 C29 118.6(3) . . ?
N10 C26 C27 122.5(3) . . ?
N10 C26 C25 122.0(3) . . ?
C25 C26 C27 115.5(2) . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.3(3) . . ?
C48 C49 H49 119.8 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0(3) . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.2 . . ?
C81 C80 C79 119.7(3) . . ?
C81 C80 H80 120.2 . . ?
C73 C74 C75 119.8(2) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
Cl5 C97 H97A 109.2 . . ?
Cl5 C97 H97B 109.2 . . ?
Cl6 C97 Cl5 111.85(17) . . ?
Cl6 C97 H97A 109.2 . . ?
Cl6 C97 H97B 109.2 . . ?
H97A C97 H97B 107.9 . . ?
C82 C81 H81 119.7 . . ?
C80 C81 C82 120.6(3) . . ?
C80 C81 H81 119.7 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43 119.7 . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.3(3) . . ?
C88 C87 H87 119.9 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 C43 119.7(3) . . ?
C41 C42 H42 120.1 . . ?
Cl1 C95 Cl2 111.14(19) . . ?
Cl1 C95 H95A 109.4 . . ?
Cl1 C95 H95B 109.4 . . ?
Cl2 C95 H95A 109.4 . . ?
Cl2 C95 H95B 109.4 . . ?
H95A C95 H95B 108.0 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N10 C29 H29A 109.5 . . ?
N10 C29 H29B 109.5 . . ?
N10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N10 C30 H30A 109.5 . . ?
N10 C30 H30B 109.5 . . ?
N10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F2 P5 F4 179.76(12) . . ?
F2 P5 F5 90.54(11) . . ?
F6 P5 F2 90.73(10) . . ?
F6 P5 F4 89.13(11) . . ?
F6 P5 F5 178.64(12) . . ?
F3 P5 F2 89.67(11) . . ?
F3 P5 F4 90.53(12) . . ?
F3 P5 F6 89.62(12) . . ?
F3 P5 F5 89.91(13) . . ?
F5 P5 F4 89.60(11) . . ?
F1 P5 F2 89.96(11) . . ?
F1 P5 F4 89.84(12) . . ?
F1 P5 F6 90.12(12) . . ?
F1 P5 F3 179.55(14) . . ?
F1 P5 F5 90.35(14) . . ?
F9 P6 F8 89.92(13) . . ?
F9 P6 F12 97.0(2) . . ?
F9 P6 F11 89.03(18) . . ?
F9 P6 F10 97.27(18) . . ?
F9 P6 F7 168.0(2) . . ?
F12 P6 F8 89.03(16) . . ?
F12 P6 F11 168.91(19) . . ?
F12 P6 F10 97.4(2) . . ?
F12 P6 F7 90.9(3) . . ?
F11 P6 F8 81.64(16) . . ?
F10 P6 F8 169.66(19) . . ?
F10 P6 F11 91.0(2) . . ?
F10 P6 F7 90.64(18) . . ?
F7 P6 F8 81.15(14) . . ?
F7 P6 F11 81.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N9 C28 C27 -176.4(2) . . . . ?
Ru1 N9 C24 C25 176.0(2) . . . . ?
Ru1 N7 C17 C18 -179.1(2) . . . . ?
Ru1 N7 C21 C20 178.4(2) . . . . ?
Ru1 N5 C14 C13 176.24(19) . . . . ?
Ru1 N5 C10 C11 -176.79(19) . . . . ?
Ru1 N3 C3 C4 -177.60(19) . . . . ?
Ru1 N3 C7 C6 176.0(2) . . . . ?
Fe2 P3 C77 C78 -97.7(2) . . . . ?
Fe2 P3 C77 C82 78.5(2) . . . . ?
Fe2 P3 C71 C72 9.4(2) . . . . ?
Fe2 P3 C71 C76 -172.36(18) . . . . ?
Fe2 P3 C69 C70 9.77(19) . . . . ?
Fe2 P4 C70 C69 52.56(17) . . . . ?
Fe2 P4 C89 C94 -133.22(19) . . . . ?
Fe2 P4 C89 C90 45.7(2) . . . . ?
Fe2 P4 C83 C84 6.2(2) . . . . ?
Fe2 P4 C83 C88 -174.80(19) . . . . ?
Fe2 C65 C64 C63 -61.25(16) . . . . ?
Fe2 C65 C66 C67 61.67(16) . . . . ?
Fe2 C67 C66 C65 -61.06(16) . . . . ?
Fe2 C67 C63 C64 58.44(16) . . . . ?
Fe2 C67 C63 C68 -125.2(2) . . . . ?
Fe2 C64 C63 C67 -58.43(16) . . . . ?
Fe2 C64 C63 C68 125.1(2) . . . . ?
Fe1 P2 C38 C37 55.05(16) . . . . ?
Fe1 P2 C57 C58 1.4(2) . . . . ?
Fe1 P2 C57 C62 -177.98(19) . . . . ?
Fe1 P2 C51 C52 43.5(2) . . . . ?
Fe1 P2 C51 C56 -135.44(19) . . . . ?
Fe1 P1 C37 C38 16.51(18) . . . . ?
Fe1 P1 C45 C50 18.5(3) . . . . ?
Fe1 P1 C45 C46 -164.20(19) . . . . ?
Fe1 P1 C39 C44 74.9(2) . . . . ?
Fe1 P1 C39 C40 -96.5(2) . . . . ?
Fe1 C34 C33 C32 62.36(16) . . . . ?
Fe1 C34 C35 C31 -61.26(16) . . . . ?
Fe1 C33 C32 C31 61.25(17) . . . . ?
Fe1 C32 C31 C35 58.47(16) . . . . ?
Fe1 C32 C31 C36 -124.9(2) . . . . ?
Fe1 C31 C35 C34 59.50(16) . . . . ?
P2 C38 C37 P1 -44.04(19) . . . . ?
P2 C57 C58 C59 -178.9(2) . . . . ?
P2 C57 C62 C61 179.1(2) . . . . ?
P2 C51 C56 C55 178.6(2) . . . . ?
P3 C77 C78 C79 177.6(2) . . . . ?
P3 C77 C82 C81 -178.2(2) . . . . ?
P3 C71 C72 C73 178.0(2) . . . . ?
P3 C71 C76 C75 -177.8(2) . . . . ?
P4 C70 C69 P3 -38.5(2) . . . . ?
P4 C89 C94 C93 177.6(2) . . . . ?
P4 C89 C90 C91 -177.5(2) . . . . ?
P4 C83 C88 C87 -178.9(2) . . . . ?
P1 C45 C50 C49 178.8(2) . . . . ?
P1 C45 C46 C47 -178.0(2) . . . . ?
P1 C39 C40 C41 171.7(2) . . . . ?
N9 C28 C27 C26 0.4(4) . . . . ?
N9 C24 C25 C26 0.6(4) . . . . ?
N7 C17 C18 C19 -0.1(5) . . . . ?
N3 C3 C4 C5 1.3(4) . . . . ?
C38 P2 C57 C58 -116.1(2) . . . . ?
C38 P2 C57 C62 64.5(2) . . . . ?
C38 P2 C51 C52 158.7(2) . . . . ?
C38 P2 C51 C56 -20.3(2) . . . . ?
C3 N3 C7 C6 -2.2(4) . . . . ?
C70 P4 C89 C94 -17.3(2) . . . . ?
C70 P4 C89 C90 161.6(2) . . . . ?
C70 P4 C83 C84 -110.7(2) . . . . ?
C70 P4 C83 C88 68.3(2) . . . . ?
C52 C51 C56 C55 -0.3(4) . . . . ?
C52 C53 C54 C55 -0.2(4) . . . . ?
C57 P2 C38 C37 -177.98(16) . . . . ?
C57 P2 C51 C52 -91.9(2) . . . . ?
C57 P2 C51 C56 89.1(2) . . . . ?
C57 C58 C59 C60 0.0(4) . . . . ?
C51 P2 C38 C37 -70.75(17) . . . . ?
C51 P2 C57 C58 137.2(2) . . . . ?
C51 P2 C57 C62 -42.2(2) . . . . ?
C51 C52 C53 C54 -0.1(4) . . . . ?
C51 C56 C55 C54 0.0(4) . . . . ?
C77 P3 C71 C72 -119.8(2) . . . . ?
C77 P3 C71 C76 58.5(2) . . . . ?
C77 P3 C69 C70 136.10(17) . . . . ?
C77 C78 C79 C80 0.3(4) . . . . ?
C77 C82 C81 C80 0.9(5) . . . . ?
N6 C12 C11 C10 177.4(2) . . . . ?
C58 C57 C62 C61 -0.3(4) . . . . ?
C58 C59 C60 C61 -0.7(4) . . . . ?
N4 C5 C4 C3 -179.3(3) . . . . ?
N4 C5 C6 C7 177.9(3) . . . . ?
C15 N6 C12 C13 -179.8(2) . . . . ?
C15 N6 C12 C11 1.7(4) . . . . ?
C34 C33 C32 Fe1 -61.63(16) . . . . ?
C34 C33 C32 C31 -0.4(3) . . . . ?
C13 C12 C11 C10 -1.2(3) . . . . ?
C12 C13 C14 N5 0.5(4) . . . . ?
C12 C11 C10 N5 0.9(4) . . . . ?
C5 C6 C7 N3 1.8(4) . . . . ?
C71 P3 C77 C78 33.2(2) . . . . ?
C71 P3 C77 C82 -150.6(2) . . . . ?
C71 P3 C69 C70 -118.83(18) . . . . ?
C71 C72 C73 C74 0.8(4) . . . . ?
C71 C76 C75 C74 -1.2(4) . . . . ?
C89 P4 C70 C69 -73.17(18) . . . . ?
C89 P4 C83 C84 141.7(2) . . . . ?
C89 P4 C83 C88 -39.3(2) . . . . ?
C89 C94 C93 C92 0.3(4) . . . . ?
C65 C64 C63 Fe2 59.71(16) . . . . ?
C65 C64 C63 C67 1.3(3) . . . . ?
C65 C64 C63 C68 -175.2(2) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C84 C83 C88 C87 0.2(4) . . . . ?
C84 C85 C86 C87 -0.3(4) . . . . ?
C72 C71 C76 C75 0.4(4) . . . . ?
C72 C73 C74 C75 -1.5(4) . . . . ?
C33 C34 C35 Fe1 59.89(16) . . . . ?
C33 C34 C35 C31 -1.4(3) . . . . ?
C33 C32 C31 Fe1 -58.92(16) . . . . ?
C33 C32 C31 C35 -0.4(3) . . . . ?
C33 C32 C31 C36 176.2(2) . . . . ?
C83 P4 C70 C69 179.86(17) . . . . ?
C83 P4 C89 C94 90.6(2) . . . . ?
C83 P4 C89 C90 -90.5(2) . . . . ?
C83 C84 C85 C86 0.2(4) . . . . ?
C83 C88 C87 C86 -0.3(5) . . . . ?
C37 P1 C45 C50 141.3(2) . . . . ?
C37 P1 C45 C46 -41.5(3) . . . . ?
C37 P1 C39 C44 -46.7(2) . . . . ?
C37 P1 C39 C40 141.9(2) . . . . ?
C28 N9 C24 C25 0.0(4) . . . . ?
C28 C27 C26 N10 179.8(3) . . . . ?
C28 C27 C26 C25 0.1(4) . . . . ?
C94 C89 C90 C91 1.5(4) . . . . ?
C94 C93 C92 C91 0.5(4) . . . . ?
C17 N7 C21 C20 -0.8(4) . . . . ?
C14 N5 C10 C11 0.2(4) . . . . ?
C14 C13 C12 N6 -178.0(2) . . . . ?
C14 C13 C12 C11 0.6(3) . . . . ?
C76 C71 C72 C73 -0.3(4) . . . . ?
C76 C75 C74 C73 1.7(4) . . . . ?
C45 P1 C37 C38 -112.69(17) . . . . ?
C45 P1 C39 C44 -153.7(2) . . . . ?
C45 P1 C39 C40 35.0(2) . . . . ?
C45 C50 C49 C48 -1.3(5) . . . . ?
C45 C46 C47 C48 -0.3(5) . . . . ?
C6 C5 C4 C3 -1.7(4) . . . . ?
C56 C55 C54 C53 0.2(4) . . . . ?
C7 N3 C3 C4 0.7(4) . . . . ?
C85 C84 C83 P4 178.9(2) . . . . ?
C85 C84 C83 C88 -0.1(4) . . . . ?
C85 C86 C87 C88 0.3(5) . . . . ?
C32 C31 C35 Fe1 -58.38(16) . . . . ?
C32 C31 C35 C34 1.1(3) . . . . ?
C64 C65 C66 Fe2 -60.85(16) . . . . ?
C64 C65 C66 C67 0.8(3) . . . . ?
C10 N5 C14 C13 -0.8(4) . . . . ?
C35 C34 C33 Fe1 -61.28(16) . . . . ?
C35 C34 C33 C32 1.1(3) . . . . ?
C66 C65 C64 Fe2 59.95(16) . . . . ?
C66 C65 C64 C63 -1.3(3) . . . . ?
C66 C67 C63 Fe2 -59.21(16) . . . . ?
C66 C67 C63 C64 -0.8(3) . . . . ?
C66 C67 C63 C68 175.5(2) . . . . ?
C53 C52 C51 P2 -178.6(2) . . . . ?
C53 C52 C51 C56 0.4(4) . . . . ?
C63 C67 C66 Fe2 61.04(17) . . . . ?
C63 C67 C66 C65 0.0(3) . . . . ?
C36 C31 C35 Fe1 124.8(2) . . . . ?
C36 C31 C35 C34 -175.7(2) . . . . ?
C27 C26 C25 C24 -0.6(4) . . . . ?
C50 C45 C46 C47 -0.7(4) . . . . ?
C69 P3 C77 C78 140.1(2) . . . . ?
C69 P3 C77 C82 -43.7(2) . . . . ?
C69 P3 C71 C72 132.0(2) . . . . ?
C69 P3 C71 C76 -49.7(2) . . . . ?
C44 C39 C40 C41 0.2(4) . . . . ?
C44 C43 C42 C41 0.7(5) . . . . ?
C20 C19 C18 C17 0.6(4) . . . . ?
C20 C19 N8 C22 174.9(3) . . . . ?
C20 C19 N8 C23 5.1(5) . . . . ?
C24 N9 C28 C27 -0.5(4) . . . . ?
C21 N7 C17 C18 0.1(4) . . . . ?
C21 C20 C19 C18 -1.2(4) . . . . ?
C21 C20 C19 N8 177.9(3) . . . . ?
C39 P1 C37 C38 140.58(17) . . . . ?
C39 P1 C45 C50 -109.2(2) . . . . ?
C39 P1 C45 C46 68.1(2) . . . . ?
C39 C44 C43 C42 -0.1(4) . . . . ?
C39 C40 C41 C42 0.4(5) . . . . ?
C19 C20 C21 N7 1.4(5) . . . . ?
C92 C91 C90 C89 -0.7(4) . . . . ?
C18 C19 N8 C22 -6.1(5) . . . . ?
C18 C19 N8 C23 -175.9(3) . . . . ?
C46 C45 C50 C49 1.5(4) . . . . ?
C62 C57 C58 C59 0.5(4) . . . . ?
C62 C61 C60 C59 0.9(5) . . . . ?
C78 C77 C82 C81 -1.9(4) . . . . ?
C78 C79 C80 C81 -1.3(5) . . . . ?
C90 C89 C94 C93 -1.3(4) . . . . ?
C90 C91 C92 C93 -0.3(4) . . . . ?
C60 C61 C62 C57 -0.4(5) . . . . ?
N8 C19 C18 C17 -178.5(3) . . . . ?
C82 C77 C78 C79 1.3(4) . . . . ?
N10 C26 C25 C24 179.8(3) . . . . ?
C16 N6 C12 C13 5.5(4) . . . . ?
C16 N6 C12 C11 -173.0(2) . . . . ?
C49 C48 C47 C46 0.5(5) . . . . ?
C79 C80 C81 C82 0.7(5) . . . . ?
C47 C48 C49 C50 0.3(5) . . . . ?
C9 N4 C5 C4 -165.4(3) . . . . ?
C9 N4 C5 C6 17.2(5) . . . . ?
C43 C44 C39 P1 -171.8(2) . . . . ?
C43 C44 C39 C40 -0.4(4) . . . . ?
C43 C42 C41 C40 -0.8(5) . . . . ?
C8 N4 C5 C4 -3.2(4) . . . . ?
C8 N4 C5 C6 179.4(3) . . . . ?
C29 N10 C26 C27 -179.1(3) . . . . ?
C29 N10 C26 C25 0.5(5) . . . . ?
C30 N10 C26 C27 6.6(5) . . . . ?
C30 N10 C26 C25 -173.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.724
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Efflorescent,Oxygen-sensitive
####################################################################### 
# 
# 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_zj-cp1fe-o
_database_code_depnum_ccdc_archive 'CCDC 2103450'
loop_
_audit_author_name
_audit_author_address
'Yu-Ying Yang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H102 Fe2 N10 P4 Ru, 3(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C96 H106 Cl4 F18 Fe2 N10 P7 Ru'
_chemical_formula_weight         2313.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPFRuFeCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3292 0.5397 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0773 2.5627 '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                   24.6744(5)
_cell_length_b                   14.7327(3)
_cell_length_c                   30.5899(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.151(2)
_cell_angle_gamma                90
_cell_volume                     10946.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24148
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      58.7640
_cell_measurement_theta_min      2.5490
_shelx_estimated_absorpt_T_max   0.518
_shelx_estimated_absorpt_T_min   0.451
_exptl_absorpt_coefficient_mu    3.790
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4732
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and ether  by solvent layering'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            62777
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         54.822
_diffrn_reflns_theta_min         2.552
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  63.00   0.50    0.47    --   28.73  77.00-120.00   54
  2  ω     33.00 166.00   0.50    3.00    --   84.11  45.00-180.00  266
  3  ω     81.00 152.00   0.50    3.00    --   84.11 111.00  60.00  142
  4  ω     80.00 111.00   0.50    0.47    --   28.73 179.00  90.00   62
  5  ω     44.00  75.00   0.50    0.47    --   28.73 179.00  90.00   62
  6  ω     40.00 107.00   0.50    0.47    --   28.73 179.00  60.00  134
  7  ω    -14.00  12.00   0.50    0.47    --   28.73  77.00-120.00   52
  8  ω    -68.00  48.00   0.50    0.47    --  -31.07  77.00-153.00  232
  9  ω    -44.00  -4.00   0.50    3.00    --  -86.45  77.00  30.00   80
 10  ω    -95.00 -41.00   0.50    3.00    --  -86.45  77.00-153.00  108
 11  ω    -95.00 -60.00   0.50    3.00    --  -86.45  77.00  30.00   70
 12  ω    -79.00 -12.00   0.50    0.47    --  -31.07 -77.00  80.00  134
 13  ω     37.00  62.00   0.50    3.00    --   84.11 -77.00  80.00   50
 14  ω      7.00 111.00   0.50    3.00    --   84.11-111.00 -60.00  208
 15  ω   -126.00 -85.00   0.50    3.00    --  -86.45 -94.00 -30.00   82
 16  ω   -155.00-129.00   0.50    3.00    --  -86.45-111.00   0.00   52
 17  ω   -168.00 -40.00   0.50    3.00    --  -86.45 -77.00  80.00  256
 18  ω   -159.00 -87.00   0.50    3.00    --  -86.45 -94.00-150.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0195664000
_diffrn_orient_matrix_UB_12      0.0612092000
_diffrn_orient_matrix_UB_13      -0.0312007000
_diffrn_orient_matrix_UB_21      -0.0477783000
_diffrn_orient_matrix_UB_22      -0.0451898000
_diffrn_orient_matrix_UB_23      -0.0085750000
_diffrn_orient_matrix_UB_31      -0.0193021000
_diffrn_orient_matrix_UB_32      0.0498269000
_diffrn_orient_matrix_UB_33      0.0304986000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17104
_reflns_number_total             20728
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.474
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         20728
_refine_ls_number_restraints     478
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1215P)²+28.8497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2000
_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
 Cl2-C4
 1.78 with sigma of 0.02
 Cl3-C4
 1.77 with sigma of 0.02
 P2-F3 = P2-F4 = P2-F5 = P2-F6 = P2-F7 = P2-F8
 1.65 with sigma of 0.02
 Cl2-C4 = Cl3-C4
 1.771 with sigma of 0.01
 P3-F13 = P3-F14 = P3-F15 = P3-F16 = P3-F17 = P3-F18
 1.65 with sigma of 0.02
 Cl2-Cl3
 2.916 with sigma of 0.03
 P1-F1 = P1-F2 = P1-F9 = P1-F10 = P1-F11 = P1-F12
 1.65 with sigma of 0.02
 Cl2-Cl3
 2.92 with sigma of 0.04
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8
 with sigma of 0.04
 P2-F3 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8
 with sigma of 0.02
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
 F13-F15 \\sim F14-F16 \\sim F18-F17
 with sigma of 0.05
 P3-F13 \\sim P3-F14 \\sim P3-F15 \\sim P3-F16 \\sim P3-F17 \\sim P3-F18
 with sigma of 0.02
 F13-F14 \\sim F13-F16 \\sim F13-F17 \\sim F13-F18 \\sim F15-F14 \\sim F15-F16
\\sim F15-F17 \\sim F15-F18
 with sigma of 0.04
 F1-F9 \\sim F2-F10 \\sim F12-F11
 with sigma of 0.05
 P1-F1 \\sim P1-F2 \\sim P1-F9 \\sim P1-F10 \\sim P1-F11 \\sim P1-F12
 with sigma of 0.02
 F1-F2 \\sim F1-F10 \\sim F1-F11 \\sim F1-F12 \\sim F9-F2 \\sim F9-F10 \\sim
F9-F11 \\sim F9-F12
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Cl2 \\sim Cl3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
P3 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
P1 \\sim F1 \\sim F2 \\sim F9 \\sim F10 \\sim F11 \\sim F12: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 Cl2, Cl3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P3, F13, F14, F15, F16, F17, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, F1, F2, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P3)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=1-FVAR(1)
 Sof(P2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C01V(H01A,H01E), C025(H02A,H02B), C02A(H02C,H02D), C02B(H02E,H02F), C03P(H4,
 HC), C4(H4A,H4B)
6.b Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C010(H010), C015(H015), C017(H017), C019(H019), C01B(H01B),
 C01C(H01C), C01D(H01D), C038(H038), C03D(H03D), C03W(H03W), C041(H041),
 C03V(H03V), C(H), C01H(H01H), C01I(H01I), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01R(H01R), C01U(H01U), C01W(H01W), C01X(H01X),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024),
 C026(H026), C027(H027), C028(H028), C02D(H02G), C02E(H02H), C02F(H02I),
 C02G(H02J), C02H(H02K), C02I(H02L), C02K(H02M), C02L(H02N), C02M(H02O),
 C02N(H02P), C02P(H02T), C02R(H02U), C02S(H02V), C02T(H02W), C02V(H02X),
 C02W(H02Y), C02X(H02Z), C02Y(H02), C030(H030), C031(H031), C033(H033),
 C039(H039), C03A(H03H), C03B(H03I), C03C(H03J), C03E(H03K), C03I(H03O),
 C03J(H03P), C03R(H03), C03S(H1)
6.c Fitted hexagon refined as free rotating group:
 C01F(C038,C03D,C03W,C041,C03V)
6.d Idealised Me refined as rotating group:
 C02O(H02Q,H02R,H02S), C034(H03A,H03B,H03C), C037(H03E,H03F,H03G), C03G(H03L,
 H03M,H03N), C03L(H03Q,H03R,H03S), C03N(H03T,H03U,H03X), C03O(H03Y,HA,HB),
 C03Q(H03Z,HD,HE), C03T(H2,HF,HG), C03U(H3,HH,HI)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.24099(2) 0.77590(2) 0.61746(2) 0.02318(10) Uani 1 1 d . . . . .
Fe02 Fe 0.14534(3) 0.52419(4) 0.68556(2) 0.02461(15) Uani 1 1 d . . . . .
Fe03 Fe 0.31223(3) 1.05365(4) 0.54368(2) 0.02573(16) Uani 1 1 d . . . . .
P04 P 0.19794(5) 0.41706(8) 0.66151(4) 0.0279(2) Uani 1 1 d . . . . .
P05 P 0.30215(5) 0.97155(8) 0.48208(4) 0.0260(2) Uani 1 1 d . . . . .
P006 P 0.20655(5) 0.51185(8) 0.74903(4) 0.0262(2) Uani 1 1 d . . . . .
P07 P 0.39794(5) 1.00233(8) 0.55533(4) 0.0278(2) Uani 1 1 d . . . . .
P008 P 0.35600(6) 0.58450(11) 0.44514(5) 0.0475(4) Uani 1 1 d . . . . .
Cl0A Cl -0.12446(9) 0.53982(15) 0.71307(7) 0.0780(5) Uani 1 1 d . . . . .
Cl0B Cl -0.07282(9) 0.62194(15) 0.64459(8) 0.0821(6) Uani 1 1 d . . . . .
N00I N 0.28421(15) 0.8172(2) 0.67962(12) 0.0248(7) Uani 1 1 d . . . . .
N00J N 0.30978(15) 0.6985(3) 0.60766(13) 0.0282(8) Uani 1 1 d . . . . .
N00K N 0.18638(15) 0.6127(2) 0.66074(12) 0.0255(7) Uani 1 1 d . . . . .
N00L N 0.19985(16) 0.7329(3) 0.55431(13) 0.0298(8) Uani 1 1 d . . . . .
N00M N 0.17245(14) 0.8509(3) 0.62894(12) 0.0257(7) Uani 1 1 d . . . . .
N00O N 0.28672(15) 0.9514(3) 0.57290(12) 0.0251(7) Uani 1 1 d . . . . .
F00Q F 0.29624(17) 0.5940(3) 0.41696(14) 0.0744(12) Uani 1 1 d . . . . .
F00R F 0.41599(17) 0.5714(3) 0.47388(17) 0.0787(12) Uani 1 1 d . . . . .
F00T F 0.3437(2) 0.6534(3) 0.48111(17) 0.0899(14) Uani 1 1 d . . . . .
C00U C 0.20889(18) 0.6706(3) 0.64489(14) 0.0254(9) Uani 1 1 d . . . . .
C00W C 0.18332(19) 0.4466(3) 0.79282(15) 0.0293(9) Uani 1 1 d . . . . .
F00X F 0.3339(2) 0.5058(3) 0.47187(18) 0.0893(15) Uani 1 1 d . . . . .
C00Z C 0.1312(2) 0.8529(4) 0.42617(17) 0.0378(11) Uani 1 1 d . . . . .
H00Z H 0.096687 0.829163 0.414654 0.045 Uiso 1 1 calc R U . . .
C010 C 0.28338(19) 0.9028(3) 0.69464(15) 0.0285(9) Uani 1 1 d . . . . .
H010 H 0.260318 0.944193 0.677535 0.034 Uiso 1 1 calc R U . . .
N011 N 0.02600(19) 0.9739(3) 0.65127(16) 0.0462(11) Uani 1 1 d . . . . .
N012 N 0.4438(2) 0.5430(3) 0.58234(16) 0.0454(11) Uani 1 1 d . . . . .
C013 C 0.27041(17) 0.8880(3) 0.58900(14) 0.0245(9) Uani 1 1 d . . . . .
N014 N 0.3865(2) 0.9026(4) 0.79654(15) 0.0509(12) Uani 1 1 d . . . . .
C015 C 0.1759(2) 0.8355(4) 0.40513(16) 0.0372(11) Uani 1 1 d . . . . .
H015 H 0.171300 0.800148 0.379568 0.045 Uiso 1 1 calc R U . . .
C017 C 0.1976(2) 0.6969(3) 0.76732(15) 0.0318(10) Uani 1 1 d . . . . .
H017 H 0.165968 0.695674 0.745661 0.038 Uiso 1 1 calc R U . . .
C018 C 0.22933(18) 0.6192(3) 0.77606(15) 0.0277(9) Uani 1 1 d . . . . .
C019 C 0.2360(2) 0.2425(3) 0.68827(17) 0.0358(11) Uani 1 1 d . . . . .
H019 H 0.271089 0.267487 0.691342 0.043 Uiso 1 1 calc R U . . .
C01A C 0.23446(19) 0.9243(3) 0.46061(15) 0.0293(9) Uani 1 1 d . . . . .
C01B C 0.2124(2) 0.7766(3) 0.79057(17) 0.0379(11) Uani 1 1 d . . . . .
H01B H 0.190787 0.828354 0.784708 0.045 Uiso 1 1 calc R U . . .
C01C C 0.10580(19) 0.8794(3) 0.67615(16) 0.0306(10) Uani 1 1 d . . . . .
H01C H 0.094880 0.868787 0.703286 0.037 Uiso 1 1 calc R U . . .
C01D C 0.3506(2) 0.7840(3) 0.74493(16) 0.0351(11) Uani 1 1 d . . . . .
H01D H 0.372794 0.740659 0.761501 0.042 Uiso 1 1 calc R U . . .
F01E F 0.3768(2) 0.6678(5) 0.41907(16) 0.127(3) Uani 1 1 d . . . . .
C01F C 0.19949(17) 0.4156(3) 0.60237(10) 0.0389(11) Uani 1 1 d G . . . .
C038 C 0.24543(14) 0.3830(3) 0.58685(12) 0.0544(15) Uani 1 1 d G . . . .
H038 H 0.275355 0.360678 0.606737 0.065 Uiso 1 1 calc R U . . .
C03D C 0.24666(19) 0.3836(3) 0.54159(14) 0.066(2) Uani 1 1 d G . . . .
H03D H 0.277400 0.361789 0.531205 0.079 Uiso 1 1 calc R U . . .
C03W C 0.2019(3) 0.4170(4) 0.51186(10) 0.097(4) Uani 1 1 d G . . . .
H03W H 0.202759 0.417421 0.481584 0.116 Uiso 1 1 calc R U . . .
C041 C 0.1560(3) 0.4496(6) 0.52738(13) 0.192(10) Uani 1 1 d G . . . .
H041 H 0.126073 0.471943 0.507493 0.230 Uiso 1 1 calc R U . . .
C03V C 0.15477(19) 0.4490(5) 0.57264(14) 0.135(6) Uani 1 1 d G . . . .
H03V H 0.124028 0.470833 0.583025 0.162 Uiso 1 1 calc R U . . .
C C 0.4730(2) 1.1996(4) 0.49358(18) 0.0387(11) Uani 1 1 d . . . . .
H H 0.468132 1.225074 0.465336 0.046 Uiso 1 1 calc R U . . .
C01H C 0.08002(19) 0.4564(3) 0.70482(18) 0.0362(11) Uani 1 1 d . . . . .
H01H H 0.084492 0.401757 0.720223 0.043 Uiso 1 1 calc R U . . .
C01I C 0.2919(2) 0.7009(4) 0.83193(16) 0.0370(11) Uani 1 1 d . . . . .
H01I H 0.323409 0.702280 0.853626 0.044 Uiso 1 1 calc R U . . .
C01J C 0.1900(2) 0.2974(3) 0.67494(16) 0.0319(10) Uani 1 1 d . . . . .
C01L C 0.18994(19) 0.9415(3) 0.48159(15) 0.0318(10) Uani 1 1 d . . . . .
H01L H 0.194612 0.976987 0.507128 0.038 Uiso 1 1 calc R U . . .
C01M C 0.1769(2) 0.3523(3) 0.78853(17) 0.0375(11) Uani 1 1 d . . . . .
H01M H 0.186486 0.322584 0.764168 0.045 Uiso 1 1 calc R U . . .
C01N C 0.1423(2) 0.9063(3) 0.59874(16) 0.0330(10) Uani 1 1 d . . . . .
H01N H 0.154769 0.916252 0.572157 0.040 Uiso 1 1 calc R U . . .
C01O C 0.2272(2) 0.8711(3) 0.42239(15) 0.0324(10) Uani 1 1 d . . . . .
H01O H 0.256936 0.859443 0.408358 0.039 Uiso 1 1 calc R U . . .
C01P C 0.4054(2) 0.6862(4) 0.60157(17) 0.0360(11) Uani 1 1 d . . . . .
H01P H 0.439163 0.715347 0.603286 0.043 Uiso 1 1 calc R U . . .
C01Q C 0.3517(2) 0.8733(4) 0.75974(15) 0.0352(11) Uani 1 1 d . . . . .
C01R C 0.08372(19) 0.5446(4) 0.72359(18) 0.0354(11) Uani 1 1 d . . . . .
H01R H 0.090249 0.557927 0.753773 0.042 Uiso 1 1 calc R U . . .
C01S C 0.0733(2) 0.9356(3) 0.64406(17) 0.0348(10) Uani 1 1 d . . . . .
C01T C 0.4005(2) 0.5932(4) 0.59039(17) 0.0370(11) Uani 1 1 d . . . . .
C01U C 0.15275(18) 0.8410(3) 0.66735(15) 0.0275(9) Uani 1 1 d . . . . .
H01U H 0.172995 0.805149 0.689401 0.033 Uiso 1 1 calc R U . . .
C01V C 0.34751(18) 0.8730(3) 0.49528(16) 0.0308(10) Uani 1 1 d . . . . .
H01A H 0.332402 0.832067 0.514879 0.037 Uiso 1 1 calc R U . . .
H01E H 0.350657 0.840383 0.468295 0.037 Uiso 1 1 calc R U . . .
C01W C 0.4417(2) 1.1249(4) 0.50151(17) 0.0366(11) Uani 1 1 d . . . . .
H01W H 0.416588 1.099859 0.478431 0.044 Uiso 1 1 calc R U . . .
C01X C 0.2277(2) 0.7115(3) 0.52132(16) 0.0319(10) Uani 1 1 d . . . . .
H01X H 0.265245 0.723452 0.525714 0.038 Uiso 1 1 calc R U . . .
C01Z C 0.07595(19) 0.6077(4) 0.68927(19) 0.0381(11) Uani 1 1 d . . . . .
H01Z H 0.077381 0.670440 0.692736 0.046 Uiso 1 1 calc R U . . .
C020 C 0.13843(19) 0.9057(4) 0.46446(17) 0.0364(11) Uani 1 1 d . . . . .
H020 H 0.108739 0.917187 0.478619 0.044 Uiso 1 1 calc R U . . .
C021 C 0.2768(2) 0.6210(3) 0.80886(15) 0.0319(10) Uani 1 1 d . . . . .
H021 H 0.298024 0.568965 0.815154 0.038 Uiso 1 1 calc R U . . .
C022 C 0.3476(2) 0.5559(3) 0.58838(17) 0.0379(11) Uani 1 1 d . . . . .
H022 H 0.341473 0.494985 0.581272 0.046 Uiso 1 1 calc R U . . .
C023 C 0.3053(2) 0.6087(3) 0.59679(16) 0.0335(10) Uani 1 1 d . . . . .
H023 H 0.270892 0.581558 0.595003 0.040 Uiso 1 1 calc R U . . .
C024 C 0.1690(2) 0.4895(3) 0.82967(16) 0.0335(10) Uani 1 1 d . . . . .
H024 H 0.172516 0.552165 0.832710 0.040 Uiso 1 1 calc R U . . .
C025 C 0.40399(19) 0.9065(3) 0.51784(16) 0.0318(10) Uani 1 1 d . . . . .
H02A H 0.424946 0.925482 0.495414 0.038 Uiso 1 1 calc R U . . .
H02B H 0.423768 0.857274 0.534648 0.038 Uiso 1 1 calc R U . . .
C026 C 0.0682(2) 0.4674(4) 0.65808(18) 0.0376(11) Uani 1 1 d . . . . .
H026 H 0.063077 0.420690 0.637330 0.045 Uiso 1 1 calc R U . . .
C027 C 0.4867(2) 1.1250(4) 0.57803(17) 0.0365(11) Uani 1 1 d . . . . .
H027 H 0.491673 1.100626 0.606494 0.044 Uiso 1 1 calc R U . . .
C028 C 0.3396(2) 1.1849(3) 0.56266(19) 0.0412(12) Uani 1 1 d . . . . .
H028 H 0.375973 1.201028 0.573206 0.049 Uiso 1 1 calc R U . . .
N029 N 0.1214(2) 0.6215(5) 0.43345(18) 0.0664(17) Uani 1 1 d . . . . .
C02A C 0.26942(19) 0.4530(3) 0.73833(16) 0.0315(10) Uani 1 1 d . . . . .
H02C H 0.301868 0.486219 0.752241 0.038 Uiso 1 1 calc R U . . .
H02D H 0.271171 0.392527 0.751016 0.038 Uiso 1 1 calc R U . . .
C02B C 0.26819(19) 0.4469(3) 0.68815(16) 0.0314(10) Uani 1 1 d . . . . .
H02E H 0.293880 0.400989 0.681792 0.038 Uiso 1 1 calc R U . . .
H02F H 0.278689 0.504677 0.676926 0.038 Uiso 1 1 calc R U . . .
C02C C 0.44794(19) 1.0871(3) 0.54421(16) 0.0329(10) Uani 1 1 d . . . . .
C02D C 0.3143(2) 0.9330(4) 0.73357(16) 0.0366(11) Uani 1 1 d . . . . .
H02G H 0.310820 0.992527 0.742751 0.044 Uiso 1 1 calc R U . . .
C02E C 0.31748(19) 0.7595(3) 0.70640(16) 0.0316(10) Uani 1 1 d . . . . .
H02H H 0.317690 0.698932 0.697863 0.038 Uiso 1 1 calc R U . . .
C02F C 0.3603(2) 0.7337(3) 0.60993(17) 0.0333(10) Uani 1 1 d . . . . .
H02I H 0.365225 0.794571 0.617709 0.040 Uiso 1 1 calc R U . . .
C02G C 0.1453(2) 0.7182(4) 0.54569(17) 0.0387(11) Uani 1 1 d . . . . .
H02J H 0.125173 0.732297 0.567776 0.046 Uiso 1 1 calc R U . . .
C02H C 0.2580(2) 1.1578(3) 0.51634(18) 0.0378(11) Uani 1 1 d . . . . .
H02K H 0.231404 1.152138 0.490861 0.045 Uiso 1 1 calc R U . . .
C02I C 0.1324(3) 0.1662(4) 0.6797(2) 0.0478(14) Uani 1 1 d . . . . .
H02L H 0.097484 0.140823 0.676843 0.057 Uiso 1 1 calc R U . . .
C02J C 0.3218(2) 1.0188(4) 0.43156(16) 0.0356(11) Uani 1 1 d . . . . .
C02K C 0.1431(2) 0.3464(4) 0.8574(2) 0.0452(13) Uani 1 1 d . . . . .
H02M H 0.129986 0.312870 0.879123 0.054 Uiso 1 1 calc R U . . .
C02L C 0.2036(2) 0.6733(4) 0.48184(17) 0.0416(12) Uani 1 1 d . . . . .
H02N H 0.225112 0.657179 0.460999 0.050 Uiso 1 1 calc R U . . .
C02M C 0.2301(3) 0.1514(4) 0.69695(18) 0.0440(13) Uani 1 1 d . . . . .
H02O H 0.261110 0.115520 0.705546 0.053 Uiso 1 1 calc R U . . .
C02N C 0.4063(2) 0.9849(5) 0.64707(17) 0.0474(14) Uani 1 1 d . . . . .
H02P H 0.375711 1.022690 0.643785 0.057 Uiso 1 1 calc R U . . .
C02O C 0.1966(2) 1.1202(4) 0.5745(2) 0.0474(13) Uani 1 1 d . . . . .
H02Q H 0.170762 1.098877 0.549444 0.071 Uiso 1 1 calc R U . . .
H02R H 0.182245 1.173633 0.586388 0.071 Uiso 1 1 calc R U . . .
H02S H 0.202554 1.073881 0.596909 0.071 Uiso 1 1 calc R U . . .
C02P C 0.2601(2) 0.7786(3) 0.82277(17) 0.0394(12) Uani 1 1 d . . . . .
H02T H 0.270599 0.832071 0.838116 0.047 Uiso 1 1 calc R U . . .
C02Q C 0.4283(2) 0.9590(4) 0.60988(16) 0.0370(11) Uani 1 1 d . . . . .
C02R C 0.1384(2) 0.2580(4) 0.67043(19) 0.0407(12) Uani 1 1 d . . . . .
H02U H 0.107230 0.293289 0.661099 0.049 Uiso 1 1 calc R U . . .
C02S C 0.1173(3) 0.6838(5) 0.5064(2) 0.0526(15) Uani 1 1 d . . . . .
H02V H 0.079241 0.677344 0.502091 0.063 Uiso 1 1 calc R U . . .
C02T C 0.1782(3) 0.1134(3) 0.69294(19) 0.0441(13) Uani 1 1 d . . . . .
H02W H 0.174384 0.052206 0.699211 0.053 Uiso 1 1 calc R U . . .
C02U C 0.2497(2) 1.1424(3) 0.56028(18) 0.0382(11) Uani 1 1 d . . . . .
C02V C 0.3801(2) 1.0241(5) 0.37599(18) 0.0552(18) Uani 1 1 d . . . . .
H02X H 0.409804 1.001428 0.364450 0.066 Uiso 1 1 calc R U . . .
C02W C 0.2925(2) 1.0912(4) 0.41056(17) 0.0414(12) Uani 1 1 d . . . . .
H02Y H 0.262778 1.114900 0.421707 0.050 Uiso 1 1 calc R U . . .
C02X C 0.5113(2) 1.2365(4) 0.52760(19) 0.0419(12) Uani 1 1 d . . . . .
H02Z H 0.532441 1.286151 0.522156 0.050 Uiso 1 1 calc R U . . .
C02Y C 0.5179(2) 1.1993(4) 0.56924(18) 0.0402(12) Uani 1 1 d . . . . .
H02 H 0.543568 1.224116 0.592000 0.048 Uiso 1 1 calc R U . . .
C030 C 0.1493(2) 0.4389(4) 0.86200(18) 0.0394(11) Uani 1 1 d . . . . .
H030 H 0.140293 0.467749 0.886809 0.047 Uiso 1 1 calc R U . . .
C031 C 0.0949(2) 0.9486(4) 0.60465(17) 0.0383(11) Uani 1 1 d . . . . .
H031 H 0.076598 0.986387 0.582510 0.046 Uiso 1 1 calc R U . . .
C033 C 0.3010(2) 1.1581(3) 0.58899(18) 0.0389(11) Uani 1 1 d . . . . .
H033 H 0.307801 1.151760 0.619714 0.047 Uiso 1 1 calc R U . . .
C034 C 0.4963(3) 0.5856(5) 0.5800(2) 0.0579(17) Uani 1 1 d . . . . .
H03A H 0.491129 0.631182 0.557241 0.087 Uiso 1 1 calc R U . . .
H03B H 0.521649 0.540589 0.573218 0.087 Uiso 1 1 calc R U . . .
H03C H 0.510698 0.613228 0.608087 0.087 Uiso 1 1 calc R U . . .
C035 C 0.1465(3) 0.6584(5) 0.47271(18) 0.0513(15) Uani 1 1 d . . . . .
C036 C 0.06551(19) 0.5611(4) 0.64827(18) 0.0376(11) Uani 1 1 d . . . . .
C037 C 0.0014(2) 0.9454(5) 0.6890(2) 0.0526(15) Uani 1 1 d . . . . .
H03E H -0.003703 0.880827 0.688037 0.079 Uiso 1 1 calc R U . . .
H03F H -0.033544 0.974841 0.687638 0.079 Uiso 1 1 calc R U . . .
H03G H 0.025325 0.961872 0.716072 0.079 Uiso 1 1 calc R U . . .
C039 C 0.4748(2) 0.9030(4) 0.61542(19) 0.0451(13) Uani 1 1 d . . . . .
H039 H 0.490434 0.887040 0.590976 0.054 Uiso 1 1 calc R U . . .
C03A C 0.3140(2) 1.1833(3) 0.51761(19) 0.0404(12) Uani 1 1 d . . . . .
H03H H 0.330525 1.196435 0.493294 0.048 Uiso 1 1 calc R U . . .
C03B C 0.3656(2) 0.9838(4) 0.41350(16) 0.0423(13) Uani 1 1 d . . . . .
H03I H 0.385083 0.933711 0.426463 0.051 Uiso 1 1 calc R U . . .
C03C C 0.1563(2) 0.3033(4) 0.82062(19) 0.0436(12) Uani 1 1 d . . . . .
H03J H 0.151239 0.240974 0.817342 0.052 Uiso 1 1 calc R U . . .
C03E C 0.3513(3) 1.0963(5) 0.35598(19) 0.0574(18) Uani 1 1 d . . . . .
H03K H 0.361632 1.123028 0.331130 0.069 Uiso 1 1 calc R U . . .
C03G C 0.4257(3) 0.8397(5) 0.8215(2) 0.0569(16) Uani 1 1 d . . . . .
H03L H 0.406192 0.791758 0.833201 0.085 Uiso 1 1 calc R U . . .
H03M H 0.448239 0.871427 0.845466 0.085 Uiso 1 1 calc R U . . .
H03N H 0.448621 0.814554 0.802208 0.085 Uiso 1 1 calc R U . . .
C03I C 0.4974(3) 0.8715(5) 0.6570(2) 0.064(2) Uani 1 1 d . . . . .
H03O H 0.527959 0.833448 0.660406 0.077 Uiso 1 1 calc R U . . .
C03J C 0.3077(3) 1.1291(5) 0.37240(19) 0.0524(15) Uani 1 1 d . . . . .
H03P H 0.287599 1.177286 0.358187 0.063 Uiso 1 1 calc R U . . .
F03K F 0.3704(2) 0.5109(6) 0.4117(2) 0.155(4) Uani 1 1 d . . . . .
C03L C 0.1532(3) 0.5905(6) 0.4008(2) 0.070(2) Uani 1 1 d . . . . .
H03Q H 0.174072 0.640175 0.392107 0.105 Uiso 1 1 calc R U . . .
H03R H 0.128722 0.567592 0.375278 0.105 Uiso 1 1 calc R U . . .
H03S H 0.177748 0.543111 0.413426 0.105 Uiso 1 1 calc R U . . .
C03N C 0.0516(3) 0.6040(6) 0.6032(2) 0.065(2) Uani 1 1 d . . . . .
H03T H 0.066668 0.664256 0.604324 0.098 Uiso 1 1 calc R U . . .
H03U H 0.012372 0.606911 0.594355 0.098 Uiso 1 1 calc R U . . .
H03X H 0.067017 0.568395 0.582130 0.098 Uiso 1 1 calc R U . . .
C03O C -0.0057(3) 1.0318(6) 0.6182(2) 0.066(2) Uani 1 1 d . . . . .
H03Y H 0.018170 1.075844 0.608280 0.099 Uiso 1 1 calc R U . . .
HA H -0.033607 1.062480 0.630833 0.099 Uiso 1 1 calc R U . . .
HB H -0.022752 0.995732 0.593407 0.099 Uiso 1 1 calc R U . . .
C03P C -0.0647(3) 0.5788(5) 0.6983(3) 0.0660(18) Uani 1 1 d . . . . .
H4 H -0.038333 0.529387 0.701072 0.079 Uiso 1 1 calc R U . . .
HC H -0.049461 0.625937 0.718970 0.079 Uiso 1 1 calc R U . . .
C03Q C 0.0631(3) 0.6088(7) 0.4247(2) 0.085(3) Uani 1 1 d . . . . .
H03Z H 0.053587 0.559323 0.442303 0.128 Uiso 1 1 calc R U . . .
HD H 0.051312 0.595300 0.393783 0.128 Uiso 1 1 calc R U . . .
HE H 0.045346 0.663186 0.432114 0.128 Uiso 1 1 calc R U . . .
C03R C 0.4752(3) 0.8958(7) 0.6935(2) 0.081(3) Uani 1 1 d . . . . .
H03 H 0.490247 0.873042 0.721330 0.097 Uiso 1 1 calc R U . . .
C03S C 0.4302(3) 0.9543(7) 0.6888(2) 0.073(2) Uani 1 1 d . . . . .
H1 H 0.416254 0.972826 0.713711 0.088 Uiso 1 1 calc R U . . .
C03T C 0.3866(4) 0.9961(6) 0.8106(3) 0.093(3) Uani 1 1 d . . . . .
H2 H 0.394934 1.034645 0.787352 0.140 Uiso 1 1 calc R U . . .
HF H 0.413918 1.004348 0.836809 0.140 Uiso 1 1 calc R U . . .
HG H 0.351001 1.011556 0.816966 0.140 Uiso 1 1 calc R U . . .
C03U C 0.4361(3) 0.4481(4) 0.5696(3) 0.0650(19) Uani 1 1 d . . . . .
H3 H 0.421187 0.415804 0.591977 0.097 Uiso 1 1 calc R U . . .
HH H 0.470945 0.422076 0.566548 0.097 Uiso 1 1 calc R U . . .
HI H 0.411195 0.443885 0.541766 0.097 Uiso 1 1 calc R U . . .
Cl2 Cl 0.26647(10) 0.36015(16) 0.31860(8) 0.0864(6) Uani 1 1 d D U . . .
Cl3 Cl 0.24255(16) 0.33132(19) 0.40814(10) 0.1225(11) Uani 1 1 d D U . . .
C4 C 0.2569(7) 0.4096(6) 0.3687(3) 0.134(5) Uani 1 1 d D U . . .
H4A H 0.289924 0.443011 0.381166 0.161 Uiso 1 1 calc R U . . .
H4B H 0.226845 0.452732 0.362663 0.161 Uiso 1 1 calc R U . . .
P2 P -0.0403(2) 0.8245(4) 0.50464(19) 0.0671(16) Uani 0.342(4) 1 d D U P A 2
F3 F 0.0183(5) 0.8521(10) 0.4968(7) 0.132(6) Uani 0.342(4) 1 d D U P A 2
F4 F -0.0222(6) 0.8308(8) 0.5588(3) 0.087(4) Uani 0.342(4) 1 d D U P A 2
F5 F -0.0980(4) 0.8071(10) 0.5188(4) 0.086(4) Uani 0.342(4) 1 d D U P A 2
F6 F -0.0562(6) 0.8001(10) 0.4548(3) 0.101(4) Uani 0.342(4) 1 d D U P A 2
F7 F -0.0234(5) 0.7198(6) 0.5071(5) 0.071(3) Uani 0.342(4) 1 d D U P A 2
F8 F -0.0579(7) 0.9282(7) 0.4982(6) 0.102(5) Uani 0.342(4) 1 d D U P A 2
P1 P 0.03124(6) 0.76046(10) 0.79807(5) 0.0442(3) Uani 1 1 d D U . . .
F1 F -0.02461(16) 0.7724(3) 0.76207(15) 0.0750(12) Uani 1 1 d D U . . .
F2 F 0.06692(16) 0.7630(3) 0.75943(12) 0.0612(10) Uani 1 1 d D U . . .
F9 F 0.08484(17) 0.7487(4) 0.83313(15) 0.0952(17) Uani 1 1 d D U . . .
F10 F -0.00459(18) 0.7582(3) 0.83671(15) 0.0698(11) Uani 1 1 d D U . . .
F11 F 0.03424(15) 0.8680(2) 0.80215(13) 0.0573(9) Uani 1 1 d D U . . .
F12 F 0.0242(2) 0.6527(3) 0.79199(18) 0.0884(15) Uani 1 1 d D U . . .
P3 P 0.40513(9) 0.25417(17) 0.70754(10) 0.0619(9) Uani 0.658(4) 1 d D U P A 1
F13 F 0.3699(2) 0.3086(4) 0.73760(19) 0.0673(17) Uani 0.658(4) 1 d D U P A 1
F14 F 0.3678(2) 0.2949(4) 0.66384(18) 0.0597(14) Uani 0.658(4) 1 d D U P A 1
F15 F 0.4401(2) 0.2018(5) 0.6757(3) 0.097(3) Uani 0.658(4) 1 d D U P A 1
F16 F 0.4429(3) 0.2140(5) 0.7513(3) 0.102(3) Uani 0.658(4) 1 d D U P A 1
F17 F 0.4458(2) 0.3396(4) 0.7074(3) 0.082(2) Uani 0.658(4) 1 d D U P A 1
F18 F 0.3641(2) 0.1693(4) 0.7053(2) 0.0702(17) Uani 0.658(4) 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 N00I 2.099(4) . ?
Ru01 N00J 2.109(4) . ?
Ru01 N00L 2.115(4) . ?
Ru01 N00M 2.101(4) . ?
Ru01 C00U 1.993(4) . ?
Ru01 C013 2.058(4) . ?
Fe02 P04 2.2479(13) . ?
Fe02 P006 2.2472(13) . ?
Fe02 N00K 1.890(4) . ?
Fe02 C01H 2.068(5) . ?
Fe02 C01R 2.092(5) . ?
Fe02 C01Z 2.128(5) . ?
Fe02 C026 2.113(5) . ?
Fe02 C036 2.164(5) . ?
Fe03 P05 2.2159(13) . ?
Fe03 P07 2.2149(13) . ?
Fe03 N00O 1.914(4) . ?
Fe03 C028 2.096(5) . ?
Fe03 C02H 2.109(5) . ?
Fe03 C02U 2.150(5) . ?
Fe03 C033 2.122(5) . ?
Fe03 C03A 2.073(5) . ?
P04 C01F 1.816(3) . ?
P04 C01J 1.829(5) . ?
P04 C02B 1.834(5) . ?
P05 C01A 1.822(5) . ?
P05 C01V 1.834(5) . ?
P05 C02J 1.837(5) . ?
P006 C00W 1.822(5) . ?
P006 C018 1.827(5) . ?
P006 C02A 1.856(5) . ?
P07 C025 1.841(5) . ?
P07 C02C 1.829(5) . ?
P07 C02Q 1.820(5) . ?
P008 F00Q 1.578(4) . ?
P008 F00R 1.594(5) . ?
P008 F00T 1.566(5) . ?
P008 F00X 1.571(5) . ?
P008 F01E 1.596(5) . ?
P008 F03K 1.573(5) . ?
Cl0A C03P 1.715(8) . ?
Cl0B C03P 1.740(8) . ?
N00I C010 1.344(6) . ?
N00I C02E 1.352(6) . ?
N00J C023 1.365(6) . ?
N00J C02F 1.341(6) . ?
N00K C00U 1.169(6) . ?
N00L C01X 1.354(6) . ?
N00L C02G 1.342(7) . ?
N00M C01N 1.353(6) . ?
N00M C01U 1.356(6) . ?
N00O C013 1.160(6) . ?
C00W C01M 1.402(7) . ?
C00W C024 1.392(7) . ?
C00Z H00Z 0.9300 . ?
C00Z C015 1.395(7) . ?
C00Z C020 1.392(8) . ?
C010 H010 0.9300 . ?
C010 C02D 1.371(7) . ?
N011 C01S 1.350(7) . ?
N011 C037 1.456(8) . ?
N011 C03O 1.445(8) . ?
N012 C01T 1.358(6) . ?
N012 C034 1.451(8) . ?
N012 C03U 1.455(8) . ?
N014 C01Q 1.360(7) . ?
N014 C03G 1.454(8) . ?
N014 C03T 1.444(10) . ?
C015 H015 0.9300 . ?
C015 C01O 1.385(7) . ?
C017 H017 0.9300 . ?
C017 C018 1.387(7) . ?
C017 C01B 1.388(7) . ?
C018 C021 1.401(7) . ?
C019 H019 0.9300 . ?
C019 C01J 1.395(7) . ?
C019 C02M 1.380(7) . ?
C01A C01L 1.390(7) . ?
C01A C01O 1.392(7) . ?
C01B H01B 0.9300 . ?
C01B C02P 1.395(8) . ?
C01C H01C 0.9300 . ?
C01C C01S 1.419(7) . ?
C01C C01U 1.358(6) . ?
C01D H01D 0.9300 . ?
C01D C01Q 1.391(8) . ?
C01D C02E 1.360(7) . ?
C01F C038 1.3900 . ?
C01F C03V 1.3900 . ?
C038 H038 0.9300 . ?
C038 C03D 1.3900 . ?
C03D H03D 0.9300 . ?
C03D C03W 1.3900 . ?
C03W H03W 0.9300 . ?
C03W C041 1.3900 . ?
C041 H041 0.9300 . ?
C041 C03V 1.3900 . ?
C03V H03V 0.9300 . ?
C H 0.9300 . ?
C C01W 1.390(7) . ?
C C02X 1.388(8) . ?
C01H H01H 0.9300 . ?
C01H C01R 1.416(8) . ?
C01H C026 1.417(8) . ?
C01I H01I 0.9300 . ?
C01I C021 1.389(7) . ?
C01I C02P 1.388(8) . ?
C01J C02R 1.385(7) . ?
C01L H01L 0.9300 . ?
C01L C020 1.390(7) . ?
C01M H01M 0.9300 . ?
C01M C03C 1.385(7) . ?
C01N H01N 0.9300 . ?
C01N C031 1.366(7) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01P C01T 1.413(8) . ?
C01P C02F 1.377(7) . ?
C01Q C02D 1.415(7) . ?
C01R H01R 0.9300 . ?
C01R C01Z 1.391(7) . ?
C01S C031 1.414(7) . ?
C01T C022 1.407(8) . ?
C01U H01U 0.9300 . ?
C01V H01A 0.9700 . ?
C01V H01E 0.9700 . ?
C01V C025 1.524(6) . ?
C01W H01W 0.9300 . ?
C01W C02C 1.404(7) . ?
C01X H01X 0.9300 . ?
C01X C02L 1.369(7) . ?
C01Z H01Z 0.9300 . ?
C01Z C036 1.414(8) . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C022 H022 0.9300 . ?
C022 C023 1.362(7) . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C024 C030 1.393(7) . ?
C025 H02A 0.9700 . ?
C025 H02B 0.9700 . ?
C026 H026 0.9300 . ?
C026 C036 1.411(8) . ?
C027 H027 0.9300 . ?
C027 C02C 1.396(7) . ?
C027 C02Y 1.391(7) . ?
C028 H028 0.9300 . ?
C028 C033 1.407(8) . ?
C028 C03A 1.411(8) . ?
N029 C035 1.364(7) . ?
N029 C03L 1.448(9) . ?
N029 C03Q 1.427(9) . ?
C02A H02C 0.9700 . ?
C02A H02D 0.9700 . ?
C02A C02B 1.533(7) . ?
C02B H02E 0.9700 . ?
C02B H02F 0.9700 . ?
C02D H02G 0.9300 . ?
C02E H02H 0.9300 . ?
C02F H02I 0.9300 . ?
C02G H02J 0.9300 . ?
C02G C02S 1.373(8) . ?
C02H H02K 0.9300 . ?
C02H C02U 1.413(7) . ?
C02H C03A 1.425(8) . ?
C02I H02L 0.9300 . ?
C02I C02R 1.395(8) . ?
C02I C02T 1.374(9) . ?
C02J C02W 1.382(8) . ?
C02J C03B 1.397(8) . ?
C02K H02M 0.9300 . ?
C02K C030 1.376(8) . ?
C02K C03C 1.380(8) . ?
C02L H02N 0.9300 . ?
C02L C035 1.403(8) . ?
C02M H02O 0.9300 . ?
C02M C02T 1.382(8) . ?
C02N H02P 0.9300 . ?
C02N C02Q 1.396(8) . ?
C02N C03S 1.384(8) . ?
C02O H02Q 0.9600 . ?
C02O H02R 0.9600 . ?
C02O H02S 0.9600 . ?
C02O C02U 1.489(7) . ?
C02P H02T 0.9300 . ?
C02Q C039 1.400(8) . ?
C02R H02U 0.9300 . ?
C02S H02V 0.9300 . ?
C02S C035 1.409(9) . ?
C02T H02W 0.9300 . ?
C02U C033 1.427(8) . ?
C02V H02X 0.9300 . ?
C02V C03B 1.393(8) . ?
C02V C03E 1.363(11) . ?
C02W H02Y 0.9300 . ?
C02W C03J 1.403(7) . ?
C02X H02Z 0.9300 . ?
C02X C02Y 1.370(8) . ?
C02Y H02 0.9300 . ?
C030 H030 0.9300 . ?
C031 H031 0.9300 . ?
C033 H033 0.9300 . ?
C034 H03A 0.9600 . ?
C034 H03B 0.9600 . ?
C034 H03C 0.9600 . ?
C036 C03N 1.500(8) . ?
C037 H03E 0.9600 . ?
C037 H03F 0.9600 . ?
C037 H03G 0.9600 . ?
C039 H039 0.9300 . ?
C039 C03I 1.376(8) . ?
C03A H03H 0.9300 . ?
C03B H03I 0.9300 . ?
C03C H03J 0.9300 . ?
C03E H03K 0.9300 . ?
C03E C03J 1.354(10) . ?
C03G H03L 0.9600 . ?
C03G H03M 0.9600 . ?
C03G H03N 0.9600 . ?
C03I H03O 0.9300 . ?
C03I C03R 1.375(12) . ?
C03J H03P 0.9300 . ?
C03L H03Q 0.9600 . ?
C03L H03R 0.9600 . ?
C03L H03S 0.9600 . ?
C03N H03T 0.9600 . ?
C03N H03U 0.9600 . ?
C03N H03X 0.9600 . ?
C03O H03Y 0.9600 . ?
C03O HA 0.9600 . ?
C03O HB 0.9600 . ?
C03P H4 0.9700 . ?
C03P HC 0.9700 . ?
C03Q H03Z 0.9600 . ?
C03Q HD 0.9600 . ?
C03Q HE 0.9600 . ?
C03R H03 0.9300 . ?
C03R C03S 1.393(13) . ?
C03S H1 0.9300 . ?
C03T H2 0.9600 . ?
C03T HF 0.9600 . ?
C03T HG 0.9600 . ?
C03U H3 0.9600 . ?
C03U HH 0.9600 . ?
C03U HI 0.9600 . ?
Cl2 C4 1.750(7) . ?
Cl3 C4 1.750(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
P2 F3 1.559(10) . ?
P2 F4 1.640(9) . ?
P2 F5 1.580(9) . ?
P2 F6 1.547(10) . ?
P2 F7 1.597(9) . ?
P2 F8 1.591(10) . ?
P1 F1 1.615(4) . ?
P1 F2 1.594(3) . ?
P1 F9 1.559(4) . ?
P1 F10 1.597(4) . ?
P1 F11 1.590(4) . ?
P1 F12 1.604(4) . ?
P3 F13 1.589(5) . ?
P3 F14 1.600(6) . ?
P3 F15 1.608(6) . ?
P3 F16 1.604(7) . ?
P3 F17 1.610(6) . ?
P3 F18 1.603(6) . ?

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
N00I Ru01 N00J 89.55(14) . . ?
N00I Ru01 N00L 178.16(15) . . ?
N00I Ru01 N00M 89.54(14) . . ?
N00J Ru01 N00L 88.67(15) . . ?
N00M Ru01 N00J 178.34(14) . . ?
N00M Ru01 N00L 92.25(15) . . ?
C00U Ru01 N00I 91.15(16) . . ?
C00U Ru01 N00J 91.65(16) . . ?
C00U Ru01 N00L 89.37(16) . . ?
C00U Ru01 N00M 86.99(16) . . ?
C00U Ru01 C013 177.10(17) . . ?
C013 Ru01 N00I 89.44(15) . . ?
C013 Ru01 N00J 91.19(16) . . ?
C013 Ru01 N00L 90.13(16) . . ?
C013 Ru01 N00M 90.18(15) . . ?
P006 Fe02 P04 83.52(5) . . ?
N00K Fe02 P04 88.40(11) . . ?
N00K Fe02 P006 94.41(12) . . ?
N00K Fe02 C01H 161.26(18) . . ?
N00K Fe02 C01R 128.12(18) . . ?
N00K Fe02 C01Z 96.62(18) . . ?
N00K Fe02 C026 128.46(19) . . ?
N00K Fe02 C036 96.74(17) . . ?
C01H Fe02 P04 106.15(15) . . ?
C01H Fe02 P006 98.84(15) . . ?
C01H Fe02 C01R 39.8(2) . . ?
C01H Fe02 C01Z 65.7(2) . . ?
C01H Fe02 C026 39.6(2) . . ?
C01H Fe02 C036 65.70(19) . . ?
C01R Fe02 P04 143.19(15) . . ?
C01R Fe02 P006 88.56(15) . . ?
C01R Fe02 C01Z 38.5(2) . . ?
C01R Fe02 C026 65.5(2) . . ?
C01R Fe02 C036 64.8(2) . . ?
C01Z Fe02 P04 160.04(15) . . ?
C01Z Fe02 P006 115.17(16) . . ?
C01Z Fe02 C036 38.4(2) . . ?
C026 Fe02 P04 97.09(15) . . ?
C026 Fe02 P006 137.12(15) . . ?
C026 Fe02 C01Z 64.7(2) . . ?
C026 Fe02 C036 38.5(2) . . ?
C036 Fe02 P04 121.87(16) . . ?
C036 Fe02 P006 152.41(16) . . ?
P07 Fe03 P05 84.92(5) . . ?
N00O Fe03 P05 88.31(11) . . ?
N00O Fe03 P07 92.25(12) . . ?
N00O Fe03 C028 135.50(19) . . ?
N00O Fe03 C02H 121.33(18) . . ?
N00O Fe03 C02U 93.45(18) . . ?
N00O Fe03 C033 100.06(18) . . ?
N00O Fe03 C03A 159.34(19) . . ?
C028 Fe03 P05 136.18(16) . . ?
C028 Fe03 P07 91.07(16) . . ?
C028 Fe03 C02H 65.8(2) . . ?
C028 Fe03 C02U 65.3(2) . . ?
C028 Fe03 C033 39.0(2) . . ?
C02H Fe03 P05 95.25(15) . . ?
C02H Fe03 P07 146.42(15) . . ?
C02H Fe03 C02U 38.7(2) . . ?
C02H Fe03 C033 65.5(2) . . ?
C02U Fe03 P05 123.72(15) . . ?
C02U Fe03 P07 150.92(15) . . ?
C033 Fe03 P05 160.64(16) . . ?
C033 Fe03 P07 111.91(16) . . ?
C033 Fe03 C02U 39.0(2) . . ?
C03A Fe03 P05 100.53(16) . . ?
C03A Fe03 P07 107.01(16) . . ?
C03A Fe03 C028 39.6(2) . . ?
C03A Fe03 C02H 39.8(2) . . ?
C03A Fe03 C02U 66.1(2) . . ?
C03A Fe03 C033 66.2(2) . . ?
C01F P04 Fe02 116.66(13) . . ?
C01F P04 C01J 103.6(2) . . ?
C01F P04 C02B 105.1(2) . . ?
C01J P04 Fe02 120.85(16) . . ?
C01J P04 C02B 105.1(2) . . ?
C02B P04 Fe02 103.95(16) . . ?
C01A P05 Fe03 118.26(16) . . ?
C01A P05 C01V 105.2(2) . . ?
C01A P05 C02J 101.7(2) . . ?
C01V P05 Fe03 105.79(15) . . ?
C01V P05 C02J 104.1(2) . . ?
C02J P05 Fe03 120.13(17) . . ?
C00W P006 Fe02 115.30(15) . . ?
C00W P006 C018 103.7(2) . . ?
C00W P006 C02A 105.3(2) . . ?
C018 P006 Fe02 115.30(15) . . ?
C018 P006 C02A 106.5(2) . . ?
C02A P006 Fe02 109.93(16) . . ?
C025 P07 Fe03 109.96(15) . . ?
C02C P07 Fe03 113.17(17) . . ?
C02C P07 C025 106.0(2) . . ?
C02Q P07 Fe03 119.60(18) . . ?
C02Q P07 C025 103.7(2) . . ?
C02Q P07 C02C 103.2(2) . . ?
F00Q P008 F00R 178.1(3) . . ?
F00Q P008 F01E 90.6(3) . . ?
F00R P008 F01E 91.1(3) . . ?
F00T P008 F00Q 92.7(3) . . ?
F00T P008 F00R 88.1(3) . . ?
F00T P008 F00X 89.1(3) . . ?
F00T P008 F01E 88.4(4) . . ?
F00T P008 F03K 176.0(4) . . ?
F00X P008 F00Q 88.4(3) . . ?
F00X P008 F00R 89.9(3) . . ?
F00X P008 F01E 177.3(4) . . ?
F00X P008 F03K 88.2(4) . . ?
F03K P008 F00Q 90.2(3) . . ?
F03K P008 F00R 88.9(3) . . ?
F03K P008 F01E 94.4(5) . . ?
C010 N00I Ru01 123.1(3) . . ?
C010 N00I C02E 115.3(4) . . ?
C02E N00I Ru01 121.6(3) . . ?
C023 N00J Ru01 121.7(3) . . ?
C02F N00J Ru01 123.2(3) . . ?
C02F N00J C023 115.0(4) . . ?
C00U N00K Fe02 175.9(4) . . ?
C01X N00L Ru01 121.7(3) . . ?
C02G N00L Ru01 122.1(3) . . ?
C02G N00L C01X 116.0(4) . . ?
C01N N00M Ru01 124.4(3) . . ?
C01N N00M C01U 114.8(4) . . ?
C01U N00M Ru01 120.7(3) . . ?
C013 N00O Fe03 177.3(4) . . ?
N00K C00U Ru01 174.8(4) . . ?
C01M C00W P006 120.0(4) . . ?
C024 C00W P006 120.9(4) . . ?
C024 C00W C01M 119.1(4) . . ?
C015 C00Z H00Z 120.1 . . ?
C020 C00Z H00Z 120.1 . . ?
C020 C00Z C015 119.7(4) . . ?
N00I C010 H010 117.9 . . ?
N00I C010 C02D 124.2(4) . . ?
C02D C010 H010 117.9 . . ?
C01S N011 C037 120.2(5) . . ?
C01S N011 C03O 120.6(5) . . ?
C03O N011 C037 118.4(5) . . ?
C01T N012 C034 120.8(5) . . ?
C01T N012 C03U 120.1(5) . . ?
C034 N012 C03U 118.5(5) . . ?
N00O C013 Ru01 179.6(4) . . ?
C01Q N014 C03G 119.8(5) . . ?
C01Q N014 C03T 121.1(5) . . ?
C03T N014 C03G 119.1(5) . . ?
C00Z C015 H015 120.1 . . ?
C01O C015 C00Z 119.9(5) . . ?
C01O C015 H015 120.1 . . ?
C018 C017 H017 119.7 . . ?
C018 C017 C01B 120.7(5) . . ?
C01B C017 H017 119.7 . . ?
C017 C018 P006 120.6(4) . . ?
C017 C018 C021 119.7(4) . . ?
C021 C018 P006 119.5(4) . . ?
C01J C019 H019 119.6 . . ?
C02M C019 H019 119.6 . . ?
C02M C019 C01J 120.7(5) . . ?
C01L C01A P05 120.9(4) . . ?
C01L C01A C01O 119.6(4) . . ?
C01O C01A P05 119.5(4) . . ?
C017 C01B H01B 120.2 . . ?
C017 C01B C02P 119.6(5) . . ?
C02P C01B H01B 120.2 . . ?
C01S C01C H01C 119.9 . . ?
C01U C01C H01C 119.9 . . ?
C01U C01C C01S 120.2(4) . . ?
C01Q C01D H01D 119.8 . . ?
C02E C01D H01D 119.8 . . ?
C02E C01D C01Q 120.4(4) . . ?
C038 C01F P04 120.4(2) . . ?
C038 C01F C03V 120.0 . . ?
C03V C01F P04 119.6(2) . . ?
C01F C038 H038 120.0 . . ?
C03D C038 C01F 120.0 . . ?
C03D C038 H038 120.0 . . ?
C038 C03D H03D 120.0 . . ?
C038 C03D C03W 120.0 . . ?
C03W C03D H03D 120.0 . . ?
C03D C03W H03W 120.0 . . ?
C03D C03W C041 120.0 . . ?
C041 C03W H03W 120.0 . . ?
C03W C041 H041 120.0 . . ?
C03V C041 C03W 120.0 . . ?
C03V C041 H041 120.0 . . ?
C01F C03V H03V 120.0 . . ?
C041 C03V C01F 120.0 . . ?
C041 C03V H03V 120.0 . . ?
C01W C H 119.8 . . ?
C02X C H 119.8 . . ?
C02X C C01W 120.3(5) . . ?
Fe02 C01H H01H 122.3 . . ?
C01R C01H Fe02 71.0(3) . . ?
C01R C01H H01H 126.5 . . ?
C01R C01H C026 106.9(4) . . ?
C026 C01H Fe02 71.9(3) . . ?
C026 C01H H01H 126.5 . . ?
C021 C01I H01I 119.8 . . ?
C02P C01I H01I 119.8 . . ?
C02P C01I C021 120.3(5) . . ?
C019 C01J P04 120.8(4) . . ?
C02R C01J P04 120.9(4) . . ?
C02R C01J C019 118.3(5) . . ?
C01A C01L H01L 120.0 . . ?
C01A C01L C020 120.1(5) . . ?
C020 C01L H01L 120.0 . . ?
C00W C01M H01M 120.0 . . ?
C03C C01M C00W 119.9(5) . . ?
C03C C01M H01M 120.0 . . ?
N00M C01N H01N 117.8 . . ?
N00M C01N C031 124.4(4) . . ?
C031 C01N H01N 117.8 . . ?
C015 C01O C01A 120.5(4) . . ?
C015 C01O H01O 119.8 . . ?
C01A C01O H01O 119.8 . . ?
C01T C01P H01P 120.0 . . ?
C02F C01P H01P 120.0 . . ?
C02F C01P C01T 120.0(5) . . ?
N014 C01Q C01D 122.8(5) . . ?
N014 C01Q C02D 121.7(5) . . ?
C01D C01Q C02D 115.5(4) . . ?
Fe02 C01R H01R 124.5 . . ?
C01H C01R Fe02 69.2(3) . . ?
C01H C01R H01R 125.8 . . ?
C01Z C01R Fe02 72.1(3) . . ?
C01Z C01R C01H 108.5(5) . . ?
C01Z C01R H01R 125.8 . . ?
N011 C01S C01C 122.0(5) . . ?
N011 C01S C031 123.3(5) . . ?
C031 C01S C01C 114.7(4) . . ?
N012 C01T C01P 122.3(5) . . ?
N012 C01T C022 122.3(5) . . ?
C022 C01T C01P 115.4(4) . . ?
N00M C01U C01C 125.1(4) . . ?
N00M C01U H01U 117.4 . . ?
C01C C01U H01U 117.4 . . ?
P05 C01V H01A 110.0 . . ?
P05 C01V H01E 110.0 . . ?
H01A C01V H01E 108.4 . . ?
C025 C01V P05 108.5(3) . . ?
C025 C01V H01A 110.0 . . ?
C025 C01V H01E 110.0 . . ?
C C01W H01W 119.9 . . ?
C C01W C02C 120.3(5) . . ?
C02C C01W H01W 119.9 . . ?
N00L C01X H01X 118.2 . . ?
N00L C01X C02L 123.7(5) . . ?
C02L C01X H01X 118.2 . . ?
Fe02 C01Z H01Z 124.5 . . ?
C01R C01Z Fe02 69.4(3) . . ?
C01R C01Z H01Z 125.6 . . ?
C01R C01Z C036 108.9(5) . . ?
C036 C01Z Fe02 72.2(3) . . ?
C036 C01Z H01Z 125.6 . . ?
C00Z C020 H020 119.9 . . ?
C01L C020 C00Z 120.2(4) . . ?
C01L C020 H020 119.9 . . ?
C018 C021 H021 120.1 . . ?
C01I C021 C018 119.7(5) . . ?
C01I C021 H021 120.1 . . ?
C01T C022 H022 119.8 . . ?
C023 C022 C01T 120.4(5) . . ?
C023 C022 H022 119.8 . . ?
N00J C023 H023 117.7 . . ?
C022 C023 N00J 124.5(5) . . ?
C022 C023 H023 117.7 . . ?
C00W C024 H024 119.9 . . ?
C00W C024 C030 120.1(5) . . ?
C030 C024 H024 119.9 . . ?
P07 C025 H02A 109.4 . . ?
P07 C025 H02B 109.4 . . ?
C01V C025 P07 111.3(3) . . ?
C01V C025 H02A 109.4 . . ?
C01V C025 H02B 109.4 . . ?
H02A C025 H02B 108.0 . . ?
Fe02 C026 H026 124.7 . . ?
C01H C026 Fe02 68.5(3) . . ?
C01H C026 H026 125.7 . . ?
C036 C026 Fe02 72.7(3) . . ?
C036 C026 C01H 108.7(5) . . ?
C036 C026 H026 125.7 . . ?
C02C C027 H027 119.9 . . ?
C02Y C027 H027 119.9 . . ?
C02Y C027 C02C 120.1(5) . . ?
Fe03 C028 H028 125.2 . . ?
C033 C028 Fe03 71.5(3) . . ?
C033 C028 H028 125.6 . . ?
C033 C028 C03A 108.8(5) . . ?
C03A C028 Fe03 69.3(3) . . ?
C03A C028 H028 125.6 . . ?
C035 N029 C03L 121.0(6) . . ?
C035 N029 C03Q 120.3(6) . . ?
C03Q N029 C03L 118.6(5) . . ?
P006 C02A H02C 109.8 . . ?
P006 C02A H02D 109.8 . . ?
H02C C02A H02D 108.2 . . ?
C02B C02A P006 109.5(3) . . ?
C02B C02A H02C 109.8 . . ?
C02B C02A H02D 109.8 . . ?
P04 C02B H02E 110.1 . . ?
P04 C02B H02F 110.1 . . ?
C02A C02B P04 108.0(3) . . ?
C02A C02B H02E 110.1 . . ?
C02A C02B H02F 110.1 . . ?
H02E C02B H02F 108.4 . . ?
C01W C02C P07 118.5(4) . . ?
C027 C02C P07 122.2(4) . . ?
C027 C02C C01W 118.6(5) . . ?
C010 C02D C01Q 119.9(5) . . ?
C010 C02D H02G 120.1 . . ?
C01Q C02D H02G 120.1 . . ?
N00I C02E C01D 124.5(5) . . ?
N00I C02E H02H 117.7 . . ?
C01D C02E H02H 117.7 . . ?
N00J C02F C01P 124.7(5) . . ?
N00J C02F H02I 117.7 . . ?
C01P C02F H02I 117.7 . . ?
N00L C02G H02J 117.8 . . ?
N00L C02G C02S 124.3(5) . . ?
C02S C02G H02J 117.8 . . ?
Fe03 C02H H02K 124.9 . . ?
C02U C02H Fe03 72.2(3) . . ?
C02U C02H H02K 125.7 . . ?
C02U C02H C03A 108.5(5) . . ?
C03A C02H Fe03 68.7(3) . . ?
C03A C02H H02K 125.7 . . ?
C02R C02I H02L 120.0 . . ?
C02T C02I H02L 120.0 . . ?
C02T C02I C02R 119.9(5) . . ?
C02W C02J P05 119.3(4) . . ?
C02W C02J C03B 118.6(5) . . ?
C03B C02J P05 122.0(4) . . ?
C030 C02K H02M 120.0 . . ?
C030 C02K C03C 120.1(5) . . ?
C03C C02K H02M 120.0 . . ?
C01X C02L H02N 119.9 . . ?
C01X C02L C035 120.3(5) . . ?
C035 C02L H02N 119.9 . . ?
C019 C02M H02O 119.8 . . ?
C019 C02M C02T 120.4(5) . . ?
C02T C02M H02O 119.8 . . ?
C02Q C02N H02P 120.0 . . ?
C03S C02N H02P 120.0 . . ?
C03S C02N C02Q 120.0(7) . . ?
H02Q C02O H02R 109.5 . . ?
H02Q C02O H02S 109.5 . . ?
H02R C02O H02S 109.5 . . ?
C02U C02O H02Q 109.5 . . ?
C02U C02O H02R 109.5 . . ?
C02U C02O H02S 109.5 . . ?
C01B C02P H02T 120.0 . . ?
C01I C02P C01B 120.1(5) . . ?
C01I C02P H02T 120.0 . . ?
C02N C02Q P07 119.7(5) . . ?
C02N C02Q C039 119.3(5) . . ?
C039 C02Q P07 120.9(4) . . ?
C01J C02R C02I 120.9(5) . . ?
C01J C02R H02U 119.5 . . ?
C02I C02R H02U 119.5 . . ?
C02G C02S H02V 120.2 . . ?
C02G C02S C035 119.6(5) . . ?
C035 C02S H02V 120.2 . . ?
C02I C02T C02M 119.8(5) . . ?
C02I C02T H02W 120.1 . . ?
C02M C02T H02W 120.1 . . ?
C02H C02U Fe03 69.1(3) . . ?
C02H C02U C02O 126.6(5) . . ?
C02H C02U C033 107.4(5) . . ?
C02O C02U Fe03 129.8(4) . . ?
C033 C02U Fe03 69.4(3) . . ?
C033 C02U C02O 125.9(5) . . ?
C03B C02V H02X 119.5 . . ?
C03E C02V H02X 119.5 . . ?
C03E C02V C03B 120.9(6) . . ?
C02J C02W H02Y 120.0 . . ?
C02J C02W C03J 119.9(6) . . ?
C03J C02W H02Y 120.0 . . ?
C C02X H02Z 120.2 . . ?
C02Y C02X C 119.6(5) . . ?
C02Y C02X H02Z 120.2 . . ?
C027 C02Y H02 119.5 . . ?
C02X C02Y C027 121.1(5) . . ?
C02X C02Y H02 119.5 . . ?
C024 C030 H030 119.8 . . ?
C02K C030 C024 120.3(5) . . ?
C02K C030 H030 119.8 . . ?
C01N C031 C01S 120.7(5) . . ?
C01N C031 H031 119.6 . . ?
C01S C031 H031 119.6 . . ?
Fe03 C033 H033 124.5 . . ?
C028 C033 Fe03 69.5(3) . . ?
C028 C033 C02U 108.0(5) . . ?
C028 C033 H033 126.0 . . ?
C02U C033 Fe03 71.6(3) . . ?
C02U C033 H033 126.0 . . ?
N012 C034 H03A 109.5 . . ?
N012 C034 H03B 109.5 . . ?
N012 C034 H03C 109.5 . . ?
H03A C034 H03B 109.5 . . ?
H03A C034 H03C 109.5 . . ?
H03B C034 H03C 109.5 . . ?
N029 C035 C02L 121.5(6) . . ?
N029 C035 C02S 122.5(6) . . ?
C02L C035 C02S 116.0(5) . . ?
C01Z C036 Fe02 69.4(3) . . ?
C01Z C036 C03N 125.9(6) . . ?
C026 C036 Fe02 68.8(3) . . ?
C026 C036 C01Z 107.0(5) . . ?
C026 C036 C03N 127.0(6) . . ?
C03N C036 Fe02 129.0(4) . . ?
N011 C037 H03E 109.5 . . ?
N011 C037 H03F 109.5 . . ?
N011 C037 H03G 109.5 . . ?
H03E C037 H03F 109.5 . . ?
H03E C037 H03G 109.5 . . ?
H03F C037 H03G 109.5 . . ?
C02Q C039 H039 120.0 . . ?
C03I C039 C02Q 120.1(6) . . ?
C03I C039 H039 120.0 . . ?
Fe03 C03A H03H 122.8 . . ?
C028 C03A Fe03 71.1(3) . . ?
C028 C03A C02H 107.2(5) . . ?
C028 C03A H03H 126.4 . . ?
C02H C03A Fe03 71.4(3) . . ?
C02H C03A H03H 126.4 . . ?
C02J C03B H03I 120.1 . . ?
C02V C03B C02J 119.8(6) . . ?
C02V C03B H03I 120.1 . . ?
C01M C03C H03J 119.7 . . ?
C02K C03C C01M 120.5(5) . . ?
C02K C03C H03J 119.7 . . ?
C02V C03E H03K 120.1 . . ?
C03J C03E C02V 119.7(5) . . ?
C03J C03E H03K 120.1 . . ?
N014 C03G H03L 109.5 . . ?
N014 C03G H03M 109.5 . . ?
N014 C03G H03N 109.5 . . ?
H03L C03G H03M 109.5 . . ?
H03L C03G H03N 109.5 . . ?
H03M C03G H03N 109.5 . . ?
C039 C03I H03O 119.8 . . ?
C03R C03I C039 120.5(7) . . ?
C03R C03I H03O 119.8 . . ?
C02W C03J H03P 119.5 . . ?
C03E C03J C02W 120.9(6) . . ?
C03E C03J H03P 119.5 . . ?
N029 C03L H03Q 109.5 . . ?
N029 C03L H03R 109.5 . . ?
N029 C03L H03S 109.5 . . ?
H03Q C03L H03R 109.5 . . ?
H03Q C03L H03S 109.5 . . ?
H03R C03L H03S 109.5 . . ?
C036 C03N H03T 109.5 . . ?
C036 C03N H03U 109.5 . . ?
C036 C03N H03X 109.5 . . ?
H03T C03N H03U 109.5 . . ?
H03T C03N H03X 109.5 . . ?
H03U C03N H03X 109.5 . . ?
N011 C03O H03Y 109.5 . . ?
N011 C03O HA 109.5 . . ?
N011 C03O HB 109.5 . . ?
H03Y C03O HA 109.5 . . ?
H03Y C03O HB 109.5 . . ?
HA C03O HB 109.5 . . ?
Cl0A C03P Cl0B 114.2(4) . . ?
Cl0A C03P H4 108.7 . . ?
Cl0A C03P HC 108.7 . . ?
Cl0B C03P H4 108.7 . . ?
Cl0B C03P HC 108.7 . . ?
H4 C03P HC 107.6 . . ?
N029 C03Q H03Z 109.5 . . ?
N029 C03Q HD 109.5 . . ?
N029 C03Q HE 109.5 . . ?
H03Z C03Q HD 109.5 . . ?
H03Z C03Q HE 109.5 . . ?
HD C03Q HE 109.5 . . ?
C03I C03R H03 119.9 . . ?
C03I C03R C03S 120.2(6) . . ?
C03S C03R H03 119.9 . . ?
C02N C03S C03R 119.8(7) . . ?
C02N C03S H1 120.1 . . ?
C03R C03S H1 120.1 . . ?
N014 C03T H2 109.5 . . ?
N014 C03T HF 109.5 . . ?
N014 C03T HG 109.5 . . ?
H2 C03T HF 109.5 . . ?
H2 C03T HG 109.5 . . ?
HF C03T HG 109.5 . . ?
N012 C03U H3 109.5 . . ?
N012 C03U HH 109.5 . . ?
N012 C03U HI 109.5 . . ?
H3 C03U HH 109.5 . . ?
H3 C03U HI 109.5 . . ?
HH C03U HI 109.5 . . ?
Cl2 C4 H4A 108.8 . . ?
Cl2 C4 H4B 108.8 . . ?
Cl3 C4 Cl2 113.9(5) . . ?
Cl3 C4 H4A 108.8 . . ?
Cl3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
F3 P2 F4 92.6(9) . . ?
F3 P2 F5 171.2(10) . . ?
F3 P2 F7 91.0(7) . . ?
F3 P2 F8 88.4(8) . . ?
F5 P2 F4 80.3(7) . . ?
F5 P2 F7 94.0(7) . . ?
F5 P2 F8 87.1(7) . . ?
F6 P2 F3 89.5(9) . . ?
F6 P2 F4 169.8(8) . . ?
F6 P2 F5 98.4(7) . . ?
F6 P2 F7 80.8(8) . . ?
F6 P2 F8 94.9(9) . . ?
F7 P2 F4 89.2(7) . . ?
F8 P2 F4 95.2(8) . . ?
F8 P2 F7 175.6(9) . . ?
F2 P1 F1 90.5(2) . . ?
F2 P1 F10 179.8(3) . . ?
F2 P1 F12 90.0(2) . . ?
F9 P1 F1 179.5(3) . . ?
F9 P1 F2 90.0(2) . . ?
F9 P1 F10 90.1(3) . . ?
F9 P1 F11 92.0(3) . . ?
F9 P1 F12 91.7(3) . . ?
F10 P1 F1 89.4(3) . . ?
F10 P1 F12 90.2(2) . . ?
F11 P1 F1 88.1(2) . . ?
F11 P1 F2 90.6(2) . . ?
F11 P1 F10 89.2(2) . . ?
F11 P1 F12 176.2(3) . . ?
F12 P1 F1 88.1(3) . . ?
F13 P3 F14 90.1(3) . . ?
F13 P3 F15 177.9(5) . . ?
F13 P3 F16 90.0(4) . . ?
F13 P3 F17 90.7(3) . . ?
F13 P3 F18 90.7(4) . . ?
F14 P3 F15 88.0(4) . . ?
F14 P3 F16 179.5(5) . . ?
F14 P3 F17 88.3(4) . . ?
F14 P3 F18 89.4(3) . . ?
F15 P3 F17 88.4(4) . . ?
F16 P3 F15 91.9(4) . . ?
F16 P3 F17 91.2(4) . . ?
F18 P3 F15 90.1(3) . . ?
F18 P3 F16 91.0(4) . . ?
F18 P3 F17 177.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N00I C010 C02D -175.0(4) . . . . ?
Ru01 N00I C02E C01D 173.3(4) . . . . ?
Ru01 N00J C023 C022 177.4(4) . . . . ?
Ru01 N00J C02F C01P -176.6(4) . . . . ?
Ru01 N00L C01X C02L 172.0(4) . . . . ?
Ru01 N00L C02G C02S -174.9(5) . . . . ?
Ru01 N00M C01N C031 173.8(4) . . . . ?
Ru01 N00M C01U C01C -173.2(4) . . . . ?
Fe02 P04 C01F C038 152.0(3) . . . . ?
Fe02 P04 C01F C03V -26.9(3) . . . . ?
Fe02 P04 C01J C019 -136.6(4) . . . . ?
Fe02 P04 C01J C02R 46.0(5) . . . . ?
Fe02 P04 C02B C02A 54.7(3) . . . . ?
Fe02 P006 C00W C01M 70.5(4) . . . . ?
Fe02 P006 C00W C024 -106.1(4) . . . . ?
Fe02 P006 C018 C017 21.9(4) . . . . ?
Fe02 P006 C018 C021 -163.9(3) . . . . ?
Fe02 P006 C02A C02B 12.1(4) . . . . ?
Fe02 C01H C01R C01Z 61.8(3) . . . . ?
Fe02 C01H C026 C036 -62.0(3) . . . . ?
Fe02 C01R C01Z C036 61.7(3) . . . . ?
Fe02 C01Z C036 C026 58.7(3) . . . . ?
Fe02 C01Z C036 C03N -123.9(5) . . . . ?
Fe02 C026 C036 C01Z -59.1(3) . . . . ?
Fe02 C026 C036 C03N 123.5(5) . . . . ?
Fe03 P05 C01A C01L 1.8(5) . . . . ?
Fe03 P05 C01A C01O -178.9(3) . . . . ?
Fe03 P05 C01V C025 -48.5(3) . . . . ?
Fe03 P05 C02J C02W -66.5(4) . . . . ?
Fe03 P05 C02J C03B 113.5(4) . . . . ?
Fe03 P07 C025 C01V -12.0(4) . . . . ?
Fe03 P07 C02C C01W -58.8(4) . . . . ?
Fe03 P07 C02C C027 111.3(4) . . . . ?
Fe03 P07 C02Q C02N -21.5(5) . . . . ?
Fe03 P07 C02Q C039 161.3(4) . . . . ?
Fe03 C028 C033 C02U -61.6(4) . . . . ?
Fe03 C028 C03A C02H 62.7(3) . . . . ?
Fe03 C02H C02U C02O -124.8(5) . . . . ?
Fe03 C02H C02U C033 59.1(4) . . . . ?
Fe03 C02H C03A C028 -62.5(4) . . . . ?
Fe03 C02U C033 C028 60.3(4) . . . . ?
P04 C01F C038 C03D -178.9(3) . . . . ?
P04 C01F C03V C041 178.9(3) . . . . ?
P04 C01J C02R C02I 178.5(4) . . . . ?
P05 C01A C01L C020 179.3(4) . . . . ?
P05 C01A C01O C015 -179.1(4) . . . . ?
P05 C01V C025 P07 37.9(4) . . . . ?
P05 C02J C02W C03J 178.8(4) . . . . ?
P05 C02J C03B C02V -177.7(4) . . . . ?
P006 C00W C01M C03C -176.3(4) . . . . ?
P006 C00W C024 C030 177.5(4) . . . . ?
P006 C018 C021 C01I -175.0(4) . . . . ?
P006 C02A C02B P04 -41.9(4) . . . . ?
P07 C02Q C039 C03I 179.5(5) . . . . ?
N00I C010 C02D C01Q 2.6(8) . . . . ?
N00L C01X C02L C035 3.4(8) . . . . ?
N00L C02G C02S C035 2.4(10) . . . . ?
N00M C01N C031 C01S -0.7(8) . . . . ?
C00W P006 C018 C017 -105.1(4) . . . . ?
C00W P006 C018 C021 69.1(4) . . . . ?
C00W P006 C02A C02B 136.9(3) . . . . ?
C00W C01M C03C C02K -1.5(8) . . . . ?
C00W C024 C030 C02K -1.0(8) . . . . ?
C00Z C015 C01O C01A -0.1(8) . . . . ?
C010 N00I C02E C01D -3.3(7) . . . . ?
N011 C01S C031 C01N -178.3(5) . . . . ?
N012 C01T C022 C023 179.9(5) . . . . ?
N014 C01Q C02D C010 174.3(5) . . . . ?
C015 C00Z C020 C01L 0.3(8) . . . . ?
C017 C018 C021 C01I -0.8(7) . . . . ?
C017 C01B C02P C01I -1.0(7) . . . . ?
C018 P006 C00W C01M -162.6(4) . . . . ?
C018 P006 C00W C024 20.8(4) . . . . ?
C018 P006 C02A C02B -113.4(3) . . . . ?
C018 C017 C01B C02P 0.5(7) . . . . ?
C019 C01J C02R C02I 1.1(8) . . . . ?
C019 C02M C02T C02I 0.9(9) . . . . ?
C01A P05 C01V C025 -174.4(3) . . . . ?
C01A P05 C02J C02W 66.3(4) . . . . ?
C01A P05 C02J C03B -113.7(4) . . . . ?
C01A C01L C020 C00Z -0.2(8) . . . . ?
C01B C017 C018 P006 174.5(4) . . . . ?
C01B C017 C018 C021 0.4(7) . . . . ?
C01C C01S C031 C01N 2.3(8) . . . . ?
C01D C01Q C02D C010 -4.9(7) . . . . ?
C01F P04 C01J C019 90.4(4) . . . . ?
C01F P04 C01J C02R -87.0(4) . . . . ?
C01F P04 C02B C02A 177.8(3) . . . . ?
C01F C038 C03D C03W 0.0 . . . . ?
C038 C01F C03V C041 0.0 . . . . ?
C038 C03D C03W C041 0.0 . . . . ?
C03D C03W C041 C03V 0.0 . . . . ?
C03W C041 C03V C01F 0.0 . . . . ?
C03V C01F C038 C03D 0.0 . . . . ?
C C01W C02C P07 169.3(4) . . . . ?
C C01W C02C C027 -1.1(8) . . . . ?
C C02X C02Y C027 0.0(8) . . . . ?
C01H C01R C01Z Fe02 -59.9(3) . . . . ?
C01H C01R C01Z C036 1.8(5) . . . . ?
C01H C026 C036 Fe02 59.3(3) . . . . ?
C01H C026 C036 C01Z 0.2(5) . . . . ?
C01H C026 C036 C03N -177.2(5) . . . . ?
C01J P04 C01F C038 -72.7(4) . . . . ?
C01J P04 C01F C03V 108.5(4) . . . . ?
C01J P04 C02B C02A -73.2(3) . . . . ?
C01J C019 C02M C02T -0.6(8) . . . . ?
C01L C01A C01O C015 0.2(7) . . . . ?
C01M C00W C024 C030 0.9(7) . . . . ?
C01N N00M C01U C01C 2.2(7) . . . . ?
C01O C01A C01L C020 0.0(7) . . . . ?
C01P C01T C022 C023 0.2(7) . . . . ?
C01Q C01D C02E N00I 0.8(8) . . . . ?
C01R C01H C026 Fe02 62.8(3) . . . . ?
C01R C01H C026 C036 0.9(5) . . . . ?
C01R C01Z C036 Fe02 -59.9(3) . . . . ?
C01R C01Z C036 C026 -1.2(5) . . . . ?
C01R C01Z C036 C03N 176.2(5) . . . . ?
C01S C01C C01U N00M -0.7(7) . . . . ?
C01T C01P C02F N00J -1.1(8) . . . . ?
C01T C022 C023 N00J -0.3(8) . . . . ?
C01U N00M C01N C031 -1.5(7) . . . . ?
C01U C01C C01S N011 179.0(5) . . . . ?
C01U C01C C01S C031 -1.6(7) . . . . ?
C01V P05 C01A C01L 119.6(4) . . . . ?
C01V P05 C01A C01O -61.1(4) . . . . ?
C01V P05 C02J C02W 175.5(4) . . . . ?
C01V P05 C02J C03B -4.5(5) . . . . ?
C01W C C02X C02Y -0.6(8) . . . . ?
C01X N00L C02G C02S 0.0(8) . . . . ?
C01X C02L C035 N029 179.2(6) . . . . ?
C01X C02L C035 C02S -0.8(9) . . . . ?
C020 C00Z C015 C01O -0.1(8) . . . . ?
C021 C01I C02P C01B 0.6(7) . . . . ?
C023 N00J C02F C01P 1.0(7) . . . . ?
C024 C00W C01M C03C 0.3(8) . . . . ?
C025 P07 C02C C01W 61.8(5) . . . . ?
C025 P07 C02C C027 -128.1(4) . . . . ?
C025 P07 C02Q C02N -144.3(4) . . . . ?
C025 P07 C02Q C039 38.4(5) . . . . ?
C026 C01H C01R Fe02 -63.4(3) . . . . ?
C026 C01H C01R C01Z -1.6(5) . . . . ?
C02A P006 C00W C01M -50.9(4) . . . . ?
C02A P006 C00W C024 132.5(4) . . . . ?
C02A P006 C018 C017 144.1(4) . . . . ?
C02A P006 C018 C021 -41.7(4) . . . . ?
C02B P04 C01F C038 37.4(4) . . . . ?
C02B P04 C01F C03V -141.4(3) . . . . ?
C02B P04 C01J C019 -19.7(5) . . . . ?
C02B P04 C01J C02R 162.9(4) . . . . ?
C02C P07 C025 C01V -134.7(4) . . . . ?
C02C P07 C02Q C02N 105.3(4) . . . . ?
C02C P07 C02Q C039 -72.0(5) . . . . ?
C02C C027 C02Y C02X 0.0(8) . . . . ?
C02E N00I C010 C02D 1.5(7) . . . . ?
C02E C01D C01Q N014 -175.8(5) . . . . ?
C02E C01D C01Q C02D 3.4(7) . . . . ?
C02F N00J C023 C022 -0.3(7) . . . . ?
C02F C01P C01T N012 -179.2(5) . . . . ?
C02F C01P C01T C022 0.5(7) . . . . ?
C02G N00L C01X C02L -2.9(7) . . . . ?
C02G C02S C035 N029 178.1(7) . . . . ?
C02G C02S C035 C02L -1.8(10) . . . . ?
C02H C02U C033 Fe03 -58.8(4) . . . . ?
C02H C02U C033 C028 1.4(6) . . . . ?
C02J P05 C01A C01L -132.1(4) . . . . ?
C02J P05 C01A C01O 47.2(5) . . . . ?
C02J P05 C01V C025 79.0(4) . . . . ?
C02J C02W C03J C03E -0.8(9) . . . . ?
C02M C019 C01J P04 -177.8(4) . . . . ?
C02M C019 C01J C02R -0.4(8) . . . . ?
C02N C02Q C039 C03I 2.2(8) . . . . ?
C02O C02U C033 Fe03 125.0(5) . . . . ?
C02O C02U C033 C028 -174.8(5) . . . . ?
C02P C01I C021 C018 0.3(7) . . . . ?
C02Q P07 C025 C01V 117.0(4) . . . . ?
C02Q P07 C02C C01W 170.5(4) . . . . ?
C02Q P07 C02C C027 -19.4(5) . . . . ?
C02Q C02N C03S C03R -1.7(10) . . . . ?
C02Q C039 C03I C03R -1.1(9) . . . . ?
C02R C02I C02T C02M -0.2(9) . . . . ?
C02T C02I C02R C01J -0.8(9) . . . . ?
C02U C02H C03A Fe03 61.6(4) . . . . ?
C02U C02H C03A C028 -0.9(6) . . . . ?
C02V C03E C03J C02W 1.7(9) . . . . ?
C02W C02J C03B C02V 2.3(8) . . . . ?
C02X C C01W C02C 1.2(8) . . . . ?
C02Y C027 C02C P07 -169.6(4) . . . . ?
C02Y C027 C02C C01W 0.6(8) . . . . ?
C030 C02K C03C C01M 1.4(9) . . . . ?
C033 C028 C03A Fe03 -60.9(4) . . . . ?
C033 C028 C03A C02H 1.9(6) . . . . ?
C034 N012 C01T C01P -7.0(8) . . . . ?
C034 N012 C01T C022 173.4(5) . . . . ?
C037 N011 C01S C01C -11.3(8) . . . . ?
C037 N011 C01S C031 169.4(5) . . . . ?
C039 C03I C03R C03S -1.5(11) . . . . ?
C03A C028 C033 Fe03 59.5(4) . . . . ?
C03A C028 C033 C02U -2.1(6) . . . . ?
C03A C02H C02U Fe03 -59.4(4) . . . . ?
C03A C02H C02U C02O 175.9(5) . . . . ?
C03A C02H C02U C033 -0.3(6) . . . . ?
C03B C02J C02W C03J -1.2(8) . . . . ?
C03B C02V C03E C03J -0.6(9) . . . . ?
C03C C02K C030 C024 -0.1(9) . . . . ?
C03E C02V C03B C02J -1.4(9) . . . . ?
C03G N014 C01Q C01D 1.6(8) . . . . ?
C03G N014 C01Q C02D -177.6(5) . . . . ?
C03I C03R C03S C02N 2.9(11) . . . . ?
C03L N029 C035 C02L 4.3(11) . . . . ?
C03L N029 C035 C02S -175.7(7) . . . . ?
C03O N011 C01S C01C 179.1(6) . . . . ?
C03O N011 C01S C031 -0.2(9) . . . . ?
C03Q N029 C035 C02L -178.8(7) . . . . ?
C03Q N029 C035 C02S 1.2(12) . . . . ?
C03S C02N C02Q P07 -178.1(5) . . . . ?
C03S C02N C02Q C039 -0.8(8) . . . . ?
C03T N014 C01Q C01D 179.5(7) . . . . ?
C03T N014 C01Q C02D 0.3(9) . . . . ?
C03U N012 C01T C01P -178.1(5) . . . . ?
C03U N012 C01T C022 2.3(8) . . . . ?

_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 0.000 0.000 0.000 41.3 2.6 ?
2 0.000 0.500 0.500 41.3 2.6 ?
3 0.506 0.117 0.808 191.5 29.1 ?
4 0.506 0.383 0.308 191.5 29.5 ?
5 0.494 0.617 0.692 191.5 28.7 ?
6 0.494 0.883 0.192 191.5 29.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.397
_oxdiff_exptl_absorpt_empirical_full_min 0.654
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2103448'
loop_
_audit_author_name
_audit_author_address
'Yu-Ying Yang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C92 H98 Fe2 N10 P4 Ru, 4(F6 P), 1.292(C H2 Cl2)'
_chemical_formula_sum            'C93.29 H100.58 Cl2.59 F24 Fe2 N10 P8 Ru'
_chemical_formula_weight         2370.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   24.111(9)
_cell_length_b                   15.177(5)
_cell_length_c                   30.586(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.413(8)
_cell_angle_gamma                90
_cell_volume                     11042(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29891
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.4071
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4825
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and ether  by solvent layering'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            73481
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.684
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14413
_reflns_number_total             20850
_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-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.846
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1424
_refine_ls_number_reflns         20850
_refine_ls_number_restraints     664
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.1003
_refine_ls_restrained_S_all      1.066
_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)+(0.1052P)²+30.2654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2349
_refine_ls_wR_factor_ref         0.2629
_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
 P2-F3 = P2-F4 = P2-F5 = P2-F6 = P2-F7 = P2-F8
 1.65 with sigma of 0.02
 P1-F1 = P1-F2 = P1-F9 = P1-F10 = P1-F11 = P1-F12
 1.65 with sigma of 0.02
 P3-F13 = P3-F14 = P3-F15 = P3-F16 = P3-F17 = P3-F18
 1.65 with sigma of 0.02
 P4-F19 = P4-F1A = P4-F1B = P4-F1C = P4-F1D = P4-F1E
 1.65 with sigma of 0.02
 Cl6-C2
 1.77 with sigma of 0.02
 Cl5-C2
 1.78 with sigma of 0.02
 Cl5-Cl6
 2.916 with sigma of 0.03
 Cl5-C2 = Cl6-C2
 1.771 with sigma of 0.01
 Cl2-Cl3
 2.916 with sigma of 0.03
 Cl2-C4
 1.78 with sigma of 0.02
 Cl3-C4
 1.77 with sigma of 0.02
 Cl2-C4 = Cl3-C4
 1.771 with sigma of 0.01
 Cl5-Cl6
 2.92 with sigma of 0.04
 Cl2-Cl3
 2.92 with sigma of 0.04
 F1-F9 \\sim F2-F10 \\sim F12-F11
 with sigma of 0.05
 F1-F2 \\sim F1-F10 \\sim F1-F11 \\sim F1-F12 \\sim F9-F2 \\sim F9-F10 \\sim
F9-F11 \\sim F9-F12
 with sigma of 0.04
 P1-F1 \\sim P1-F2 \\sim P1-F9 \\sim P1-F10 \\sim P1-F11 \\sim P1-F12
 with sigma of 0.02
 P2-F3 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8
 with sigma of 0.04
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
 P3-F13 \\sim P3-F14 \\sim P3-F15 \\sim P3-F16 \\sim P3-F17 \\sim P3-F18
 with sigma of 0.02
 F13-F14 \\sim F13-F16 \\sim F13-F17 \\sim F13-F18 \\sim F15-F14 \\sim F15-F16
\\sim F15-F17 \\sim F15-F18
 with sigma of 0.04
 F19-F1B \\sim F1A-F1C \\sim F1E-F1D
 with sigma of 0.05
 F13-F15 \\sim F14-F16 \\sim F18-F17
 with sigma of 0.05
 F19-F1A \\sim F19-F1C \\sim F19-F1D \\sim F19-F1E \\sim F1B-F1A \\sim F1B-F1C
\\sim F1B-F1D \\sim F1B-F1E
 with sigma of 0.04
 P4-F19 \\sim P4-F1A \\sim P4-F1B \\sim P4-F1C \\sim P4-F1D \\sim P4-F1E
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim F9 \\sim F10 \\sim F11 \\sim F12: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
P2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
P4 \\sim F19 \\sim F1A \\sim F1B \\sim F1C \\sim F1D \\sim F1E: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
P3 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Cl5 \\sim Cl6 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl2 \\sim Cl3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P1, F1, F2, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P4, F19, F1A, F1B, F1C, F1D, F1E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P3, F13, F14, F15, F16, F17, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, Cl6, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, Cl3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P4)=Sof(F19)=Sof(F1A)=Sof(F1B)=Sof(F1C)=Sof(F1D)=Sof(F1E)=1-FVAR(1)
 Sof(P2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(1)
 Sof(P3)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=Sof(Cl5)=
 Sof(Cl6)=Sof(C2)=Sof(H2A)=Sof(H2B)=1-FVAR(2)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C01I(H01A,H01B), C01V(H01D,H01E), C022(H02A,H02B), C02A(H02C,H02D), C2(H2A,
 H2B), C4(H4A,H4B)
6.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00Q(H00Q), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C012(H012), C014(H014), C016(H016), C019(H019),
 C01C(H01C), C01F(H01F), C01J(H01J), C01L(H01L), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01U(H01U), C01X(H01X),
 C01Y(H01Y), C020(H020), C024(H024), C026(H026), C027(H027), C028(H028),
 C02B(H02E), C02C(H02F), C02D(H02G), C02E(H02H), C02G(H02I), C02H(H02J),
 C02I(H02K), C02J(H02L), C02L(H02M), C02M(H02N), C02N(H02O), C02O(H02P),
 C02P(H02Q), C02Q(H02R), C02R(H02S), C02S(H02T), C02U(H02X), C02Y(H02Z),
 C02Z(H02), C031(H031), C032(H032), C035(H035), C036(H036), C037(H037),
 C038(H038), C03B(H03B), C03G(H03H), C03H(H03I), C03K(H03M), C03P(H03Q),
 C03Q(H03R), C03R(H03S), C03S(H03T), C03U(H03U), C03W(H03W), C03Z(H03Z)
6.c Idealised Me refined as rotating group:
 C02T(H02U,H02V,H02W), C02V(H02Y,H,HA), C03C(H03A,H03C,H03D), C03F(H03E,H03F,
 H03G), C03I(H03J,H03K,H03L), C03O(H03N,H03O,H03P), C041(H04A,H04B,H04C),
 C047(H04D,H04E,H04F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.73827(2) 0.24640(3) 0.62234(2) 0.04967(16) Uani 1 1 d . . . . .
Fe02 Fe 0.80467(4) -0.02843(6) 0.55421(3) 0.0517(2) Uani 1 1 d . . . . .
Fe03 Fe 0.64776(4) 0.50137(7) 0.69057(3) 0.0607(3) Uani 1 1 d . . . . .
P04 P 0.70823(7) 0.50627(12) 0.75516(6) 0.0559(4) Uani 1 1 d . . . . .
P005 P 0.89568(7) 0.01308(12) 0.55952(6) 0.0588(4) Uani 1 1 d . . . . .
P06 P 0.79560(7) 0.04214(13) 0.48826(6) 0.0604(4) Uani 1 1 d . . . . .
P07 P 0.70472(8) 0.60376(12) 0.66749(7) 0.0642(5) Uani 1 1 d . . . . .
P009 P 0.52176(14) 0.2749(2) 0.79481(10) 0.1098(10) Uani 1 1 d . . . . .
P00A P 0.90388(11) -0.2209(2) 0.71484(12) 0.1164(11) Uani 1 1 d . . . . .
N00C N 0.7836(2) 0.2020(3) 0.68281(18) 0.0543(12) Uani 1 1 d . . . . .
N00D N 0.6677(2) 0.1748(3) 0.63444(18) 0.0530(12) Uani 1 1 d . . . . .
N00F N 0.6918(2) 0.2912(4) 0.56283(18) 0.0571(13) Uani 1 1 d . . . . .
N00G N 0.7826(2) 0.0764(3) 0.57900(18) 0.0531(12) Uani 1 1 d . . . . .
N00H N 0.6883(2) 0.4120(4) 0.66772(17) 0.0549(12) Uani 1 1 d . . . . .
N00J N 0.8100(2) 0.3185(4) 0.61060(19) 0.0572(13) Uani 1 1 d . . . . .
C00K C 0.7800(3) 0.1185(5) 0.6970(2) 0.0620(17) Uani 1 1 d . . . . .
H00K H 0.754161 0.081523 0.680091 0.074 Uiso 1 1 calc R U . . .
F00L F 0.8597(3) -0.2532(5) 0.6754(2) 0.134(3) Uani 1 1 d . . . . .
C00M C 0.8195(3) 0.2534(5) 0.7100(2) 0.0567(15) Uani 1 1 d . . . . .
H00M H 0.821661 0.312443 0.702277 0.068 Uiso 1 1 calc R U . . .
N00N N 0.5157(3) 0.0560(5) 0.6530(2) 0.084(2) Uani 1 1 d . . . . .
C00O C 0.7090(2) 0.3515(4) 0.6523(2) 0.0535(15) Uani 1 1 d . . . . .
C00P C 0.7655(2) 0.1423(4) 0.5937(2) 0.0511(14) Uani 1 1 d . . . . .
C00Q C 0.5967(3) 0.1463(5) 0.6794(2) 0.0611(17) Uani 1 1 d . . . . .
H00Q H 0.584118 0.156133 0.706191 0.073 Uiso 1 1 calc R U . . .
F00R F 0.5330(3) 0.1723(6) 0.7964(2) 0.145(3) Uani 1 1 d . . . . .
C00S C 0.9429(3) -0.0755(5) 0.5485(3) 0.0618(17) Uani 1 1 d . . . . .
F00T F 0.5519(3) 0.2782(5) 0.7520(2) 0.156(3) Uani 1 1 d . . . . .
C00U C 0.9285(3) 0.0571(5) 0.6126(3) 0.0694(19) Uani 1 1 d . . . . .
N00V N 0.9501(3) 0.4566(5) 0.5802(3) 0.091(2) Uani 1 1 d . . . . .
C00W C 0.8073(3) -0.1579(5) 0.5361(3) 0.0680(19) Uani 1 1 d . . . . .
H00W H 0.826383 -0.175554 0.513553 0.082 Uiso 1 1 calc R U . . .
C00X C 0.6459(3) 0.1835(5) 0.6716(2) 0.0593(16) Uani 1 1 d . . . . .
H00X H 0.665761 0.217652 0.694148 0.071 Uiso 1 1 calc R U . . .
C00Y C 0.6384(3) 0.1211(4) 0.6035(2) 0.0558(15) Uani 1 1 d . . . . .
H00Y H 0.652314 0.112378 0.577209 0.067 Uiso 1 1 calc R U . . .
C00Z C 0.7876(3) -0.1201(5) 0.6042(3) 0.070(2) Uani 1 1 d . . . . .
H00Z H 0.791578 -0.109657 0.634492 0.084 Uiso 1 1 calc R U . . .
C010 C 0.5895(3) 0.0788(5) 0.6086(3) 0.0666(18) Uani 1 1 d . . . . .
H010 H 0.572345 0.040556 0.586789 0.080 Uiso 1 1 calc R U . . .
F011 F 0.5763(3) 0.3083(7) 0.8232(2) 0.184(4) Uani 1 1 d . . . . .
C012 C 0.6352(3) 0.3061(5) 0.5576(3) 0.0690(19) Uani 1 1 d . . . . .
H012 H 0.617583 0.299298 0.582227 0.083 Uiso 1 1 calc R U . . .
N013 N 0.8845(3) 0.1069(5) 0.7985(2) 0.091(2) Uani 1 1 d . . . . .
C014 C 0.7148(3) 0.3062(4) 0.5256(2) 0.0608(16) Uani 1 1 d . . . . .
H014 H 0.753117 0.296242 0.527317 0.073 Uiso 1 1 calc R U . . .
F015 F 0.5036(4) 0.3784(5) 0.7895(3) 0.152(3) Uani 1 1 d . . . . .
C016 C 0.8060(3) 0.4041(4) 0.5971(2) 0.0644(17) Uani 1 1 d . . . . .
H016 H 0.771418 0.432212 0.594949 0.077 Uiso 1 1 calc R U . . .
F017 F 0.4631(3) 0.2525(5) 0.7652(3) 0.143(3) Uani 1 1 d . . . . .
F018 F 0.8728(3) -0.2742(6) 0.7467(2) 0.165(3) Uani 1 1 d . . . . .
C019 C 0.8112(3) 0.0837(5) 0.7345(3) 0.0705(19) Uani 1 1 d . . . . .
H019 H 0.807094 0.024818 0.741660 0.085 Uiso 1 1 calc R U . . .
C01A C 0.6937(3) 0.7223(5) 0.6753(3) 0.0672(18) Uani 1 1 d . . . . .
C01B C 0.5653(3) 0.0933(5) 0.6469(2) 0.0679(19) Uani 1 1 d . . . . .
C01C C 0.8526(3) 0.2265(5) 0.7476(2) 0.0675(19) Uani 1 1 d . . . . .
H01C H 0.877310 0.265864 0.763938 0.081 Uiso 1 1 calc R U . . .
C01D C 0.6851(3) 0.5646(5) 0.8008(2) 0.0651(18) Uani 1 1 d . . . . .
C01F C 0.6794(3) 0.0696(5) 0.4875(2) 0.0617(17) Uani 1 1 d . . . . .
H01F H 0.683492 0.038126 0.513953 0.074 Uiso 1 1 calc R U . . .
C01G C 0.9050(3) 0.4122(6) 0.5903(3) 0.077(2) Uani 1 1 d . . . . .
C01H C 0.8498(3) 0.1377(6) 0.7621(2) 0.072(2) Uani 1 1 d . . . . .
C01I C 0.7733(3) 0.5627(5) 0.7470(3) 0.0664(18) Uani 1 1 d . . . . .
H01A H 0.775576 0.619347 0.761893 0.080 Uiso 1 1 calc R U . . .
H01B H 0.805514 0.527850 0.760185 0.080 Uiso 1 1 calc R U . . .
C01J C 0.8302(3) -0.1525(4) 0.5811(3) 0.0681(19) Uani 1 1 d . . . . .
H01J H 0.866731 -0.167425 0.593740 0.082 Uiso 1 1 calc R U . . .
C01K C 0.7281(3) 0.3981(5) 0.7793(2) 0.0585(16) Uani 1 1 d . . . . .
C01L C 0.8515(3) 0.4514(5) 0.5865(3) 0.076(2) Uani 1 1 d . . . . .
H01L H 0.846499 0.509361 0.576799 0.091 Uiso 1 1 calc R U . . .
C01M C 0.7092(4) 0.5972(5) 0.6083(3) 0.083(2) Uani 1 1 d . . . . .
C01N C 0.7896(3) 0.3087(5) 0.8321(3) 0.0684(19) Uani 1 1 d . . . . .
H01N H 0.822006 0.303078 0.853084 0.082 Uiso 1 1 calc R U . . .
C01O C 0.8608(3) 0.2812(5) 0.6137(3) 0.0651(18) Uani 1 1 d . . . . .
H01O H 0.864288 0.222518 0.622443 0.078 Uiso 1 1 calc R U . . .
C01P C 0.7771(3) 0.3894(5) 0.8099(2) 0.0682(18) Uani 1 1 d . . . . .
H01P H 0.801716 0.436724 0.815621 0.082 Uiso 1 1 calc R U . . .
C01Q C 0.7055(4) 0.2462(5) 0.7919(3) 0.077(2) Uani 1 1 d . . . . .
H01Q H 0.681563 0.198321 0.785281 0.092 Uiso 1 1 calc R U . . .
C01R C 0.6666(3) 0.1650(6) 0.4096(3) 0.081(2) Uani 1 1 d . . . . .
H01R H 0.662276 0.197935 0.383600 0.097 Uiso 1 1 calc R U . . .
C01T C 0.6931(3) 0.3260(5) 0.7709(3) 0.0713(19) Uani 1 1 d . . . . .
H01T H 0.660095 0.331389 0.750583 0.086 Uiso 1 1 calc R U . . .
C01U C 0.9366(3) -0.1141(5) 0.5070(3) 0.073(2) Uani 1 1 d . . . . .
H01U H 0.911862 -0.089459 0.483648 0.088 Uiso 1 1 calc R U . . .
C01V C 0.7752(3) 0.5766(5) 0.6968(3) 0.0676(19) Uani 1 1 d . . . . .
H01D H 0.788585 0.523397 0.684440 0.081 Uiso 1 1 calc R U . . .
H01E H 0.800977 0.624076 0.693167 0.081 Uiso 1 1 calc R U . . .
C01X C 0.9804(3) -0.1129(5) 0.5829(3) 0.074(2) Uani 1 1 d . . . . .
H01X H 0.985272 -0.088256 0.611078 0.089 Uiso 1 1 calc R U . . .
C01Y C 0.7384(3) -0.1065(5) 0.5729(3) 0.071(2) Uani 1 1 d . . . . .
H01Y H 0.704383 -0.084853 0.578921 0.086 Uiso 1 1 calc R U . . .
F01Z F 0.4947(4) 0.2662(6) 0.8383(3) 0.171(3) Uani 1 1 d . . . . .
C020 C 0.7536(4) 0.2383(5) 0.8228(3) 0.078(2) Uani 1 1 d . . . . .
H020 H 0.761851 0.184998 0.837404 0.094 Uiso 1 1 calc R U . . .
C022 C 0.8430(3) 0.1366(5) 0.4984(3) 0.071(2) Uani 1 1 d . . . . .
H02A H 0.845179 0.166815 0.470811 0.086 Uiso 1 1 calc R U . . .
H02B H 0.829251 0.177805 0.518395 0.086 Uiso 1 1 calc R U . . .
F023 F 0.9355(3) -0.1709(6) 0.6799(3) 0.192(4) Uani 1 1 d . . . . .
C024 C 0.6860(4) 0.3347(5) 0.4860(3) 0.078(2) Uani 1 1 d . . . . .
H024 H 0.705170 0.346908 0.462664 0.093 Uiso 1 1 calc R U . . .
C025 C 0.7264(3) 0.0846(5) 0.4667(2) 0.0690(19) Uani 1 1 d . . . . .
C026 C 0.7501(3) -0.1319(5) 0.5308(3) 0.0678(18) Uani 1 1 d . . . . .
H026 H 0.724799 -0.131471 0.504308 0.081 Uiso 1 1 calc R U . . .
C027 C 0.7290(4) 0.7714(5) 0.7050(3) 0.080(2) Uani 1 1 d . . . . .
H027 H 0.760783 0.745905 0.721521 0.096 Uiso 1 1 calc R U . . .
C028 C 0.9088(3) 0.3237(5) 0.6048(3) 0.074(2) Uani 1 1 d . . . . .
H028 H 0.942985 0.294095 0.608325 0.089 Uiso 1 1 calc R U . . .
C029 C 0.8179(3) -0.0103(6) 0.4405(3) 0.074(2) Uani 1 1 d . . . . .
C02A C 0.9019(3) 0.1021(6) 0.5193(3) 0.076(2) Uani 1 1 d . . . . .
H02C H 0.923912 0.150115 0.534219 0.092 Uiso 1 1 calc R U . . .
H02D H 0.921291 0.080030 0.496167 0.092 Uiso 1 1 calc R U . . .
C02B C 0.9671(3) -0.1895(6) 0.4996(3) 0.084(2) Uani 1 1 d . . . . .
H02E H 0.962609 -0.214206 0.471369 0.101 Uiso 1 1 calc R U . . .
C02C C 1.0032(3) -0.2272(5) 0.5333(3) 0.079(2) Uani 1 1 d . . . . .
H02F H 1.022275 -0.278574 0.528443 0.094 Uiso 1 1 calc R U . . .
C02D C 1.0111(3) -0.1887(6) 0.5745(3) 0.078(2) Uani 1 1 d . . . . .
H02G H 1.037067 -0.212869 0.597137 0.094 Uiso 1 1 calc R U . . .
C02E C 0.7172(4) 0.8607(5) 0.7105(3) 0.088(2) Uani 1 1 d . . . . .
H02H H 0.740958 0.893494 0.731412 0.105 Uiso 1 1 calc R U . . .
C02G C 0.6197(3) 0.1484(6) 0.4301(3) 0.081(2) Uani 1 1 d . . . . .
H02I H 0.584389 0.169015 0.417573 0.097 Uiso 1 1 calc R U . . .
C02H C 0.5807(3) 0.4821(6) 0.7257(3) 0.079(2) Uani 1 1 d . . . . .
H02J H 0.584613 0.463302 0.754986 0.094 Uiso 1 1 calc R U . . .
C02I C 0.6767(4) 0.6566(6) 0.7979(3) 0.090(3) Uani 1 1 d . . . . .
H02K H 0.683507 0.687034 0.772893 0.108 Uiso 1 1 calc R U . . .
C02J C 0.6267(3) 0.1016(6) 0.4688(3) 0.073(2) Uani 1 1 d . . . . .
H02L H 0.595841 0.090927 0.482761 0.088 Uiso 1 1 calc R U . . .
C02L C 0.7185(3) 0.1332(5) 0.4273(2) 0.0700(19) Uani 1 1 d . . . . .
H02M H 0.749001 0.144017 0.412919 0.084 Uiso 1 1 calc R U . . .
C02M C 0.9078(3) 0.0372(6) 0.6517(3) 0.085(2) Uani 1 1 d . . . . .
H02N H 0.875903 0.002299 0.650827 0.102 Uiso 1 1 calc R U . . .
C02N C 0.9779(3) 0.1091(6) 0.6159(4) 0.092(3) Uani 1 1 d . . . . .
H02O H 0.993904 0.120544 0.590775 0.111 Uiso 1 1 calc R U . . .
C02O C 0.5719(3) 0.4266(7) 0.6882(3) 0.086(3) Uani 1 1 d . . . . .
H02P H 0.569350 0.365470 0.688317 0.104 Uiso 1 1 calc R U . . .
C02P C 0.6728(3) 0.5201(5) 0.8380(3) 0.0702(19) Uani 1 1 d . . . . .
H02Q H 0.676128 0.459091 0.839537 0.084 Uiso 1 1 calc R U . . .
C02Q C 0.6498(4) 0.7632(6) 0.6488(4) 0.099(3) Uani 1 1 d . . . . .
H02R H 0.627091 0.731040 0.626961 0.118 Uiso 1 1 calc R U . . .
C02R C 0.7547(5) 0.6377(6) 0.5929(4) 0.105(3) Uani 1 1 d . . . . .
H02S H 0.782084 0.667812 0.612186 0.126 Uiso 1 1 calc R U . . .
C02S C 0.6727(4) 0.9001(5) 0.6867(3) 0.084(2) Uani 1 1 d . . . . .
H02T H 0.664521 0.958681 0.691860 0.101 Uiso 1 1 calc R U . . .
C02T C 0.4902(4) 0.0804(8) 0.6913(3) 0.108(4) Uani 1 1 d . . . . .
H02U H 0.509669 0.051260 0.717227 0.162 Uiso 1 1 calc R U . . .
H02V H 0.451437 0.062903 0.686421 0.162 Uiso 1 1 calc R U . . .
H02W H 0.492761 0.143011 0.695515 0.162 Uiso 1 1 calc R U . . .
C02U C 0.8601(4) 0.0228(7) 0.4186(3) 0.092(3) Uani 1 1 d . . . . .
H02X H 0.878013 0.075077 0.428502 0.110 Uiso 1 1 calc R U . . .
C02V C 0.4860(4) -0.0028(7) 0.6187(3) 0.102(3) Uani 1 1 d . . . . .
H02Y H 0.472702 0.030690 0.592454 0.153 Uiso 1 1 calc R U . . .
H H 0.454614 -0.029461 0.629343 0.153 Uiso 1 1 calc R U . . .
HA H 0.511181 -0.047872 0.611973 0.153 Uiso 1 1 calc R U . . .
F02W F 0.8656(4) -0.1372(5) 0.7154(3) 0.196(4) Uani 1 1 d . . . . .
N02X N 0.5964(4) 0.3710(8) 0.4413(3) 0.139(4) Uani 1 1 d . . . . .
C02Y C 1.0028(4) 0.1434(7) 0.6577(4) 0.112(4) Uani 1 1 d . . . . .
H02Z H 1.033387 0.181480 0.659663 0.135 Uiso 1 1 calc R U . . .
C02Z C 0.5677(3) 0.4819(7) 0.6499(3) 0.090(3) Uani 1 1 d . . . . .
H02 H 0.562264 0.463369 0.620541 0.108 Uiso 1 1 calc R U . . .
F030 F 0.9430(4) -0.3004(7) 0.7120(3) 0.203(5) Uani 1 1 d . . . . .
C031 C 0.6022(4) 0.3308(6) 0.5179(3) 0.091(3) Uani 1 1 d . . . . .
H031 H 0.563599 0.337353 0.516396 0.110 Uiso 1 1 calc R U . . .
C032 C 0.7916(4) -0.0872(7) 0.4252(3) 0.092(3) Uani 1 1 d . . . . .
H032 H 0.762991 -0.110448 0.438767 0.110 Uiso 1 1 calc R U . . .
F034 F 0.9440(4) -0.1844(7) 0.7573(4) 0.229(5) Uani 1 1 d . . . . .
C035 C 0.6579(5) 0.7021(7) 0.8330(4) 0.103(3) Uani 1 1 d . . . . .
H035 H 0.652236 0.762719 0.831308 0.123 Uiso 1 1 calc R U . . .
C036 C 0.6555(4) 0.5660(7) 0.8731(3) 0.087(2) Uani 1 1 d . . . . .
H036 H 0.649102 0.535776 0.898284 0.104 Uiso 1 1 calc R U . . .
C037 C 0.8504(6) -0.0971(12) 0.3682(4) 0.134(6) Uani 1 1 d . . . . .
H037 H 0.862107 -0.125696 0.344366 0.161 Uiso 1 1 calc R U . . .
C038 C 0.6684(5) 0.5540(6) 0.5782(3) 0.105(3) Uani 1 1 d . . . . .
H038 H 0.638051 0.526684 0.587886 0.126 Uiso 1 1 calc R U . . .
C03B C 0.6390(4) 0.8523(6) 0.6541(4) 0.108(3) Uani 1 1 d . . . . .
H03B H 0.609206 0.879557 0.635934 0.129 Uiso 1 1 calc R U . . .
C03C C 1.0027(4) 0.4103(7) 0.5793(5) 0.130(5) Uani 1 1 d . . . . .
H03A H 1.013937 0.380361 0.606976 0.195 Uiso 1 1 calc R U . . .
H03C H 1.031200 0.451769 0.574687 0.195 Uiso 1 1 calc R U . . .
H03D H 0.997555 0.368073 0.555594 0.195 Uiso 1 1 calc R U . . .
C03E C 0.6267(4) 0.3458(7) 0.4804(3) 0.097(3) Uani 1 1 d . . . . .
C03F C 0.8775(5) 0.0142(7) 0.8120(3) 0.120(4) Uani 1 1 d . . . . .
H03E H 0.841018 0.006749 0.820120 0.180 Uiso 1 1 calc R U . . .
H03F H 0.905897 0.000108 0.836872 0.180 Uiso 1 1 calc R U . . .
H03G H 0.881223 -0.024389 0.787745 0.180 Uiso 1 1 calc R U . . .
C03G C 0.8755(5) -0.0184(13) 0.3840(4) 0.140(6) Uani 1 1 d . . . . .
H03H H 0.903511 0.005977 0.370214 0.167 Uiso 1 1 calc R U . . .
C03H C 0.6479(4) 0.6552(7) 0.8705(3) 0.102(3) Uani 1 1 d . . . . .
H03I H 0.636003 0.685134 0.893856 0.122 Uiso 1 1 calc R U . . .
C03I C 0.9254(4) 0.1598(7) 0.8244(3) 0.095(3) Uani 1 1 d . . . . .
H03J H 0.949253 0.185987 0.805672 0.143 Uiso 1 1 calc R U . . .
H03K H 0.947734 0.123991 0.846456 0.143 Uiso 1 1 calc R U . . .
H03L H 0.907229 0.205296 0.838557 0.143 Uiso 1 1 calc R U . . .
C03K C 0.9356(4) 0.0702(8) 0.6919(3) 0.112(4) Uani 1 1 d . . . . .
H03M H 0.921187 0.056494 0.717492 0.135 Uiso 1 1 calc R U . . .
C03O C 0.9441(4) 0.5467(7) 0.5634(4) 0.126(4) Uani 1 1 d . . . . .
H03N H 0.914376 0.549077 0.538431 0.189 Uiso 1 1 calc R U . . .
H03O H 0.978692 0.565224 0.554538 0.189 Uiso 1 1 calc R U . . .
H03P H 0.935384 0.585138 0.586305 0.189 Uiso 1 1 calc R U . . .
C03P C 0.5734(4) 0.5695(7) 0.6649(4) 0.105(3) Uani 1 1 d . . . . .
H03Q H 0.571340 0.619199 0.646931 0.126 Uiso 1 1 calc R U . . .
C03Q C 0.5827(3) 0.5697(7) 0.7120(4) 0.095(3) Uani 1 1 d . . . . .
H03R H 0.588929 0.618921 0.730313 0.114 Uiso 1 1 calc R U . . .
C03R C 0.9816(5) 0.1203(10) 0.6959(4) 0.137(5) Uani 1 1 d . . . . .
H03S H 0.999176 0.139391 0.723594 0.164 Uiso 1 1 calc R U . . .
C03S C 0.7573(7) 0.6314(6) 0.5475(4) 0.129(5) Uani 1 1 d . . . . .
H03T H 0.787392 0.657043 0.536718 0.155 Uiso 1 1 calc R U . . .
C03U C 0.7175(9) 0.5892(8) 0.5192(4) 0.162(7) Uani 1 1 d . . . . .
H03U H 0.720655 0.585500 0.489314 0.194 Uiso 1 1 calc R U . . .
C03W C 0.8086(5) -0.1320(10) 0.3877(4) 0.128(4) Uani 1 1 d . . . . .
H03W H 0.791110 -0.184104 0.377062 0.154 Uiso 1 1 calc R U . . .
C03Z C 0.6734(7) 0.5524(8) 0.5338(4) 0.134(5) Uani 1 1 d . . . . .
H03Z H 0.645652 0.525181 0.513605 0.161 Uiso 1 1 calc R U . . .
C041 C 0.6238(6) 0.3994(10) 0.4042(4) 0.158(6) Uani 1 1 d . . . . .
H04A H 0.646181 0.450808 0.412673 0.237 Uiso 1 1 calc R U . . .
H04B H 0.595653 0.413053 0.379104 0.237 Uiso 1 1 calc R U . . .
H04C H 0.647434 0.352916 0.396503 0.237 Uiso 1 1 calc R U . . .
C047 C 0.5356(6) 0.3750(14) 0.4347(5) 0.214(9) Uani 1 1 d . . . . .
H04D H 0.521378 0.326295 0.449573 0.320 Uiso 1 1 calc R U . . .
H04E H 0.521077 0.372161 0.403610 0.320 Uiso 1 1 calc R U . . .
H04F H 0.524057 0.429292 0.446633 0.320 Uiso 1 1 calc R U . . .
P2 P 0.8533(3) 0.3765(5) 0.4434(2) 0.0689(16) Uani 0.632(14) 1 d D U P A 1
F3 F 0.8340(7) 0.4614(9) 0.4671(5) 0.151(6) Uani 0.632(14) 1 d D U P A 1
F4 F 0.8227(5) 0.4141(6) 0.3971(3) 0.102(3) Uani 0.632(14) 1 d D U P A 1
F5 F 0.8709(5) 0.2885(6) 0.4200(4) 0.081(3) Uani 0.632(14) 1 d D U P A 1
F6 F 0.8838(5) 0.3380(7) 0.4900(3) 0.110(4) Uani 0.632(14) 1 d D U P A 1
F7 F 0.9084(4) 0.4219(7) 0.4339(5) 0.124(4) Uani 0.632(14) 1 d D U P A 1
F8 F 0.7972(4) 0.3262(7) 0.4503(5) 0.140(5) Uani 0.632(14) 1 d D U P A 1
P4 P 0.8540(5) 0.3989(9) 0.4485(4) 0.080(4) Uani 0.368(14) 1 d D U P A 2
F19 F 0.8356(11) 0.4859(13) 0.4727(9) 0.148(8) Uani 0.368(14) 1 d D U P A 2
F1A F 0.7929(6) 0.3953(13) 0.4186(7) 0.123(7) Uani 0.368(14) 1 d D U P A 2
F1B F 0.8726(11) 0.3128(13) 0.4236(8) 0.133(8) Uani 0.368(14) 1 d D U P A 2
F1C F 0.9165(5) 0.4059(13) 0.4761(7) 0.119(7) Uani 0.368(14) 1 d D U P A 2
F1D F 0.8718(11) 0.4589(14) 0.4101(8) 0.154(9) Uani 0.368(14) 1 d D U P A 2
F1E F 0.8366(9) 0.3403(11) 0.4881(6) 0.116(6) Uani 0.368(14) 1 d D U P A 2
P1 P 0.5640(2) 0.8620(5) 0.51223(15) 0.143(2) Uani 0.708(4) 1 d D U P B 2
F1 F 0.5242(5) 0.9439(9) 0.4960(5) 0.242(6) Uani 0.708(4) 1 d D U P B 2
F2 F 0.5952(5) 0.8718(8) 0.4726(4) 0.174(4) Uani 0.708(4) 1 d D U P B 2
F9 F 0.6010(5) 0.7826(6) 0.5314(4) 0.175(4) Uani 0.708(4) 1 d D U P B 2
F10 F 0.5308(5) 0.8436(12) 0.5531(4) 0.237(7) Uani 0.708(4) 1 d D U P B 2
F11 F 0.6069(3) 0.9231(6) 0.5344(3) 0.138(3) Uani 0.708(4) 1 d D U P B 2
F12 F 0.5195(6) 0.7970(11) 0.4873(5) 0.254(7) Uani 0.708(4) 1 d D U P B 2
P3 P 0.5451(4) 0.6677(6) 0.4088(3) 0.097(3) Uani 0.292(4) 1 d D U P B 1
F13 F 0.6121(5) 0.6503(13) 0.4217(7) 0.140(7) Uani 0.292(4) 1 d D U P B 1
F14 F 0.5374(9) 0.630(2) 0.4572(6) 0.144(8) Uani 0.292(4) 1 d D U P B 1
F15 F 0.4774(5) 0.6783(13) 0.3972(6) 0.107(5) Uani 0.292(4) 1 d D U P B 1
F16 F 0.5497(7) 0.6874(18) 0.3582(5) 0.137(6) Uani 0.292(4) 1 d D U P B 1
F17 F 0.5415(9) 0.5731(12) 0.3845(9) 0.157(8) Uani 0.292(4) 1 d D U P B 1
F18 F 0.5494(9) 0.7690(10) 0.4251(8) 0.143(7) Uani 0.292(4) 1 d D U P B 1
Cl5 Cl 0.5393(5) 0.5749(7) 0.4563(5) 0.145(6) Uani 0.292(4) 1 d D U P B -1
Cl6 Cl 0.5108(5) 0.7189(7) 0.3909(4) 0.111(3) Uani 0.292(4) 1 d D U P B -1
C2 C 0.5642(8) 0.665(2) 0.4281(13) 0.127(10) Uani 0.292(4) 1 d D U P B -1
H2A H 0.592713 0.643570 0.411653 0.153 Uiso 0.292(4) 1 calc R U P B -1
H2B H 0.581905 0.707064 0.449755 0.153 Uiso 0.292(4) 1 calc R U P B -1
Cl2 Cl 0.92006(18) 0.4390(3) 0.7851(2) 0.203(2) Uani 1 1 d D U . . .
Cl3 Cl 0.9301(4) 0.4676(6) 0.6981(3) 0.328(5) Uani 1 1 d D U . . .
C4 C 0.9659(6) 0.4271(16) 0.7470(4) 0.252(10) Uani 1 1 d D U . . .
H4A H 1.000229 0.460274 0.756237 0.302 Uiso 1 1 calc R U . . .
H4B H 0.975562 0.365593 0.743840 0.302 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 N00C 2.100(5) . ?
Ru01 N00D 2.102(5) . ?
Ru01 N00F 2.089(6) . ?
Ru01 N00J 2.125(5) . ?
Ru01 C00O 2.022(7) . ?
Ru01 C00P 1.972(7) . ?
Fe02 P005 2.263(2) . ?
Fe02 P06 2.263(2) . ?
Fe02 N00G 1.876(5) . ?
Fe02 C00W 2.045(7) . ?
Fe02 C00Z 2.155(7) . ?
Fe02 C01J 2.106(7) . ?
Fe02 C01Y 2.141(7) . ?
Fe02 C026 2.098(7) . ?
Fe03 P04 2.256(2) . ?
Fe03 P07 2.262(2) . ?
Fe03 N00H 1.873(5) . ?
Fe03 C02H 2.103(8) . ?
Fe03 C02O 2.143(8) . ?
Fe03 C02Z 2.138(8) . ?
Fe03 C03P 2.108(8) . ?
Fe03 C03Q 2.075(8) . ?
P04 C01D 1.817(7) . ?
P04 C01I 1.840(7) . ?
P04 C01K 1.831(7) . ?
P005 C00S 1.828(7) . ?
P005 C00U 1.813(8) . ?
P005 C02A 1.849(7) . ?
P06 C022 1.829(7) . ?
P06 C025 1.810(7) . ?
P06 C029 1.819(8) . ?
P07 C01A 1.839(7) . ?
P07 C01M 1.834(9) . ?
P07 C01V 1.834(7) . ?
P009 F00R 1.579(8) . ?
P009 F00T 1.599(6) . ?
P009 F011 1.539(6) . ?
P009 F015 1.632(8) . ?
P009 F017 1.586(7) . ?
P009 F01Z 1.580(7) . ?
P00A F00L 1.553(7) . ?
P00A F018 1.550(8) . ?
P00A F023 1.602(8) . ?
P00A F02W 1.572(8) . ?
P00A F030 1.542(9) . ?
P00A F034 1.586(10) . ?
N00C C00K 1.347(9) . ?
N00C C00M 1.347(8) . ?
N00D C00X 1.336(8) . ?
N00D C00Y 1.356(8) . ?
N00F C012 1.366(8) . ?
N00F C014 1.366(8) . ?
N00G C00P 1.197(8) . ?
N00H C00O 1.180(8) . ?
N00J C016 1.362(8) . ?
N00J C01O 1.339(8) . ?
C00K H00K 0.9300 . ?
C00K C019 1.369(10) . ?
C00M H00M 0.9300 . ?
C00M C01C 1.351(10) . ?
N00N C01B 1.363(8) . ?
N00N C02T 1.456(11) . ?
N00N C02V 1.472(11) . ?
C00Q H00Q 0.9300 . ?
C00Q C00X 1.369(9) . ?
C00Q C01B 1.401(10) . ?
C00S C01U 1.385(11) . ?
C00S C01X 1.391(10) . ?
C00U C02M 1.402(12) . ?
C00U C02N 1.419(11) . ?
N00V C01G 1.357(9) . ?
N00V C03C 1.454(12) . ?
N00V C03O 1.459(12) . ?
C00W H00W 0.9300 . ?
C00W C01J 1.399(11) . ?
C00W C026 1.418(10) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.374(9) . ?
C00Z H00Z 0.9300 . ?
C00Z C01J 1.425(10) . ?
C00Z C01Y 1.412(11) . ?
C010 H010 0.9300 . ?
C010 C01B 1.407(10) . ?
C012 H012 0.9300 . ?
C012 C031 1.389(11) . ?
N013 C01H 1.361(10) . ?
N013 C03F 1.484(12) . ?
N013 C03I 1.411(11) . ?
C014 H014 0.9300 . ?
C014 C024 1.363(10) . ?
C016 H016 0.9300 . ?
C016 C01L 1.393(9) . ?
C019 H019 0.9300 . ?
C019 C01H 1.411(10) . ?
C01A C027 1.362(11) . ?
C01A C02Q 1.371(12) . ?
C01C H01C 0.9300 . ?
C01C C01H 1.423(11) . ?
C01D C02I 1.411(11) . ?
C01D C02P 1.396(10) . ?
C01F H01F 0.9300 . ?
C01F C025 1.408(9) . ?
C01F C02J 1.393(9) . ?
C01G C01L 1.408(11) . ?
C01G C028 1.413(11) . ?
C01I H01A 0.9700 . ?
C01I H01B 0.9700 . ?
C01I C01V 1.558(10) . ?
C01J H01J 0.9300 . ?
C01K C01P 1.389(10) . ?
C01K C01T 1.379(10) . ?
C01L H01L 0.9300 . ?
C01M C02R 1.402(13) . ?
C01M C038 1.397(13) . ?
C01N H01N 0.9300 . ?
C01N C01P 1.409(10) . ?
C01N C020 1.377(11) . ?
C01O H01O 0.9300 . ?
C01O C028 1.388(9) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C01T 1.380(10) . ?
C01Q C020 1.375(12) . ?
C01R H01R 0.9300 . ?
C01R C02G 1.402(11) . ?
C01R C02L 1.369(10) . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C02B 1.398(11) . ?
C01V H01D 0.9700 . ?
C01V H01E 0.9700 . ?
C01X H01X 0.9300 . ?
C01X C02D 1.415(11) . ?
C01Y H01Y 0.9300 . ?
C01Y C026 1.417(11) . ?
C020 H020 0.9300 . ?
C022 H02A 0.9700 . ?
C022 H02B 0.9700 . ?
C022 C02A 1.549(10) . ?
C024 H024 0.9300 . ?
C024 C03E 1.421(12) . ?
C025 C02L 1.399(10) . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C027 C02E 1.400(11) . ?
C028 H028 0.9300 . ?
C029 C02U 1.401(12) . ?
C029 C032 1.375(13) . ?
C02A H02C 0.9700 . ?
C02A H02D 0.9700 . ?
C02B H02E 0.9300 . ?
C02B C02C 1.362(12) . ?
C02C H02F 0.9300 . ?
C02C C02D 1.373(12) . ?
C02D H02G 0.9300 . ?
C02E H02H 0.9300 . ?
C02E C02S 1.336(12) . ?
C02G H02I 0.9300 . ?
C02G C02J 1.367(11) . ?
C02H H02J 0.9300 . ?
C02H C02O 1.412(12) . ?
C02H C03Q 1.397(13) . ?
C02I H02K 0.9300 . ?
C02I C035 1.414(12) . ?
C02J H02L 0.9300 . ?
C02L H02M 0.9300 . ?
C02M H02N 0.9300 . ?
C02M C03K 1.394(12) . ?
C02N H02O 0.9300 . ?
C02N C02Y 1.422(14) . ?
C02O H02P 0.9300 . ?
C02O C02Z 1.431(13) . ?
C02P H02Q 0.9300 . ?
C02P C036 1.399(11) . ?
C02Q H02R 0.9300 . ?
C02Q C03B 1.393(12) . ?
C02R H02S 0.9300 . ?
C02R C03S 1.405(14) . ?
C02S H02T 0.9300 . ?
C02S C03B 1.383(13) . ?
C02T H02U 0.9600 . ?
C02T H02V 0.9600 . ?
C02T H02W 0.9600 . ?
C02U H02X 0.9300 . ?
C02U C03G 1.332(14) . ?
C02V H02Y 0.9600 . ?
C02V H 0.9600 . ?
C02V HA 0.9600 . ?
N02X C03E 1.350(11) . ?
N02X C041 1.469(15) . ?
N02X C047 1.448(15) . ?
C02Y H02Z 0.9300 . ?
C02Y C03R 1.394(17) . ?
C02Z H02 0.9300 . ?
C02Z C03P 1.405(13) . ?
C031 H031 0.9300 . ?
C031 C03E 1.393(13) . ?
C032 H032 0.9300 . ?
C032 C03W 1.449(14) . ?
C035 H035 0.9300 . ?
C035 C03H 1.405(14) . ?
C036 H036 0.9300 . ?
C036 C03H 1.366(13) . ?
C037 H037 0.9300 . ?
C037 C03G 1.39(2) . ?
C037 C03W 1.360(19) . ?
C038 H038 0.9300 . ?
C038 C03Z 1.384(14) . ?
C03B H03B 0.9300 . ?
C03C H03A 0.9600 . ?
C03C H03C 0.9600 . ?
C03C H03D 0.9600 . ?
C03F H03E 0.9600 . ?
C03F H03F 0.9600 . ?
C03F H03G 0.9600 . ?
C03G H03H 0.9300 . ?
C03H H03I 0.9300 . ?
C03I H03J 0.9600 . ?
C03I H03K 0.9600 . ?
C03I H03L 0.9600 . ?
C03K H03M 0.9300 . ?
C03K C03R 1.334(17) . ?
C03O H03N 0.9600 . ?
C03O H03O 0.9600 . ?
C03O H03P 0.9600 . ?
C03P H03Q 0.9300 . ?
C03P C03Q 1.422(14) . ?
C03Q H03R 0.9300 . ?
C03R H03S 0.9300 . ?
C03S H03T 0.9300 . ?
C03S C03U 1.345(19) . ?
C03U H03U 0.9300 . ?
C03U C03Z 1.34(2) . ?
C03W H03W 0.9300 . ?
C03Z H03Z 0.9300 . ?
C041 H04A 0.9600 . ?
C041 H04B 0.9600 . ?
C041 H04C 0.9600 . ?
C047 H04D 0.9600 . ?
C047 H04E 0.9600 . ?
C047 H04F 0.9600 . ?
P2 F3 1.586(8) . ?
P2 F4 1.591(8) . ?
P2 F5 1.604(8) . ?
P2 F6 1.604(8) . ?
P2 F7 1.566(8) . ?
P2 F8 1.598(8) . ?
P4 F19 1.613(11) . ?
P4 F1A 1.602(11) . ?
P4 F1B 1.613(11) . ?
P4 F1C 1.606(11) . ?
P4 F1D 1.599(11) . ?
P4 F1E 1.612(11) . ?
P1 F1 1.600(10) . ?
P1 F2 1.536(8) . ?
P1 F9 1.554(9) . ?
P1 F10 1.615(8) . ?
P1 F11 1.470(8) . ?
P1 F12 1.560(9) . ?
P3 F13 1.621(11) . ?
P3 F14 1.624(11) . ?
P3 F15 1.620(11) . ?
P3 F16 1.599(11) . ?
P3 F17 1.613(12) . ?
P3 F18 1.614(11) . ?
P3 Cl5 2.046(17) . ?
P3 Cl6 1.199(13) . ?
P3 C2 0.69(3) . ?
F13 C2 1.22(4) . ?
F14 Cl5 0.84(3) . ?
F14 C2 1.29(3) . ?
F15 Cl6 1.057(17) . ?
F16 Cl6 1.55(2) . ?
F18 Cl6 1.490(19) . ?
F18 C2 1.62(4) . ?
Cl5 C2 1.772(9) . ?
Cl6 C2 1.774(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
Cl2 C4 1.744(8) . ?
Cl3 C4 1.714(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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
N00C Ru01 N00D 89.9(2) . . ?
N00C Ru01 N00J 89.6(2) . . ?
N00D Ru01 N00J 179.6(2) . . ?
N00F Ru01 N00C 178.9(2) . . ?
N00F Ru01 N00D 89.3(2) . . ?
N00F Ru01 N00J 91.2(2) . . ?
C00O Ru01 N00C 91.4(2) . . ?
C00O Ru01 N00D 88.6(2) . . ?
C00O Ru01 N00F 87.7(2) . . ?
C00O Ru01 N00J 91.4(2) . . ?
C00P Ru01 N00C 88.3(2) . . ?
C00P Ru01 N00D 90.1(2) . . ?
C00P Ru01 N00F 92.5(2) . . ?
C00P Ru01 N00J 89.9(2) . . ?
C00P Ru01 C00O 178.7(2) . . ?
P06 Fe02 P005 83.31(7) . . ?
N00G Fe02 P005 94.04(16) . . ?
N00G Fe02 P06 88.09(17) . . ?
N00G Fe02 C00W 161.3(3) . . ?
N00G Fe02 C00Z 99.3(3) . . ?
N00G Fe02 C01J 133.2(3) . . ?
N00G Fe02 C01Y 95.1(3) . . ?
N00G Fe02 C026 124.7(3) . . ?
C00W Fe02 P005 102.4(2) . . ?
C00W Fe02 P06 102.5(2) . . ?
C00W Fe02 C00Z 65.8(3) . . ?
C00W Fe02 C01J 39.3(3) . . ?
C00W Fe02 C01Y 66.3(3) . . ?
C00W Fe02 C026 40.0(3) . . ?
C00Z Fe02 P005 115.1(2) . . ?
C00Z Fe02 P06 159.4(2) . . ?
C01J Fe02 P005 90.2(2) . . ?
C01J Fe02 P06 138.7(2) . . ?
C01J Fe02 C00Z 39.0(3) . . ?
C01J Fe02 C01Y 65.4(3) . . ?
C01Y Fe02 P005 153.1(2) . . ?
C01Y Fe02 P06 122.2(2) . . ?
C01Y Fe02 C00Z 38.4(3) . . ?
C026 Fe02 P005 141.2(2) . . ?
C026 Fe02 P06 94.9(2) . . ?
C026 Fe02 C00Z 65.0(3) . . ?
C026 Fe02 C01J 65.9(3) . . ?
C026 Fe02 C01Y 39.1(3) . . ?
P04 Fe03 P07 84.96(8) . . ?
N00H Fe03 P04 92.78(17) . . ?
N00H Fe03 P07 90.01(18) . . ?
N00H Fe03 C02H 125.6(3) . . ?
N00H Fe03 C02O 95.7(3) . . ?
N00H Fe03 C02Z 99.2(3) . . ?
N00H Fe03 C03P 132.9(4) . . ?
N00H Fe03 C03Q 161.5(4) . . ?
C02H Fe03 P04 89.9(2) . . ?
C02H Fe03 P07 144.3(3) . . ?
C02H Fe03 C02O 38.8(3) . . ?
C02H Fe03 C02Z 65.3(4) . . ?
C02H Fe03 C03P 65.2(4) . . ?
C02O Fe03 P04 118.2(3) . . ?
C02O Fe03 P07 155.7(3) . . ?
C02Z Fe03 P04 155.0(3) . . ?
C02Z Fe03 P07 116.7(3) . . ?
C02Z Fe03 C02O 39.0(3) . . ?
C03P Fe03 P04 134.3(3) . . ?
C03P Fe03 P07 94.0(3) . . ?
C03P Fe03 C02O 65.0(4) . . ?
C03P Fe03 C02Z 38.6(4) . . ?
C03Q Fe03 P04 96.9(3) . . ?
C03Q Fe03 P07 106.5(3) . . ?
C03Q Fe03 C02H 39.1(4) . . ?
C03Q Fe03 C02O 65.8(4) . . ?
C03Q Fe03 C02Z 66.2(4) . . ?
C03Q Fe03 C03P 39.8(4) . . ?
C01D P04 Fe03 117.0(2) . . ?
C01D P04 C01I 104.7(4) . . ?
C01D P04 C01K 102.7(3) . . ?
C01I P04 Fe03 109.9(3) . . ?
C01K P04 Fe03 114.3(2) . . ?
C01K P04 C01I 107.4(3) . . ?
C00S P005 Fe02 114.1(2) . . ?
C00S P005 C02A 107.1(4) . . ?
C00U P005 Fe02 116.3(3) . . ?
C00U P005 C00S 104.1(3) . . ?
C00U P005 C02A 104.8(4) . . ?
C02A P005 Fe02 109.8(2) . . ?
C022 P06 Fe02 104.6(3) . . ?
C025 P06 Fe02 116.3(2) . . ?
C025 P06 C022 107.2(4) . . ?
C025 P06 C029 103.8(3) . . ?
C029 P06 Fe02 120.7(3) . . ?
C029 P06 C022 102.8(4) . . ?
C01A P07 Fe03 121.6(3) . . ?
C01M P07 Fe03 114.1(3) . . ?
C01M P07 C01A 102.4(4) . . ?
C01V P07 Fe03 104.7(3) . . ?
C01V P07 C01A 107.3(4) . . ?
C01V P07 C01M 105.7(4) . . ?
F00R P009 F00T 87.5(4) . . ?
F00R P009 F015 173.6(5) . . ?
F00R P009 F017 86.5(4) . . ?
F00R P009 F01Z 89.1(4) . . ?
F00T P009 F015 92.2(4) . . ?
F011 P009 F00R 100.5(6) . . ?
F011 P009 F00T 89.5(4) . . ?
F011 P009 F015 85.9(5) . . ?
F011 P009 F017 173.0(6) . . ?
F011 P009 F01Z 89.1(5) . . ?
F017 P009 F00T 91.3(4) . . ?
F017 P009 F015 87.1(5) . . ?
F01Z P009 F00T 176.1(6) . . ?
F01Z P009 F015 91.3(5) . . ?
F01Z P009 F017 90.6(5) . . ?
F00L P00A F023 88.4(4) . . ?
F00L P00A F02W 86.3(5) . . ?
F00L P00A F034 174.4(6) . . ?
F018 P00A F00L 89.0(4) . . ?
F018 P00A F023 176.5(6) . . ?
F018 P00A F02W 93.9(6) . . ?
F018 P00A F034 87.8(5) . . ?
F02W P00A F023 88.3(5) . . ?
F02W P00A F034 89.4(6) . . ?
F030 P00A F00L 93.3(6) . . ?
F030 P00A F018 89.4(5) . . ?
F030 P00A F023 88.4(5) . . ?
F030 P00A F02W 176.6(6) . . ?
F030 P00A F034 91.3(6) . . ?
F034 P00A F023 95.0(6) . . ?
C00K N00C Ru01 122.3(4) . . ?
C00M N00C Ru01 123.2(5) . . ?
C00M N00C C00K 114.5(6) . . ?
C00X N00D Ru01 122.8(4) . . ?
C00X N00D C00Y 114.9(5) . . ?
C00Y N00D Ru01 122.1(4) . . ?
C012 N00F Ru01 122.7(5) . . ?
C014 N00F Ru01 123.3(4) . . ?
C014 N00F C012 114.0(6) . . ?
C00P N00G Fe02 176.3(5) . . ?
C00O N00H Fe03 173.5(5) . . ?
C016 N00J Ru01 121.6(4) . . ?
C01O N00J Ru01 122.1(5) . . ?
C01O N00J C016 116.2(6) . . ?
N00C C00K H00K 117.4 . . ?
N00C C00K C019 125.2(6) . . ?
C019 C00K H00K 117.4 . . ?
N00C C00M H00M 117.3 . . ?
N00C C00M C01C 125.5(7) . . ?
C01C C00M H00M 117.3 . . ?
C01B N00N C02T 120.0(7) . . ?
C01B N00N C02V 119.3(7) . . ?
C02T N00N C02V 120.4(6) . . ?
N00H C00O Ru01 175.2(5) . . ?
N00G C00P Ru01 175.5(6) . . ?
C00X C00Q H00Q 120.2 . . ?
C00X C00Q C01B 119.7(7) . . ?
C01B C00Q H00Q 120.2 . . ?
C01U C00S P005 120.2(5) . . ?
C01U C00S C01X 118.7(7) . . ?
C01X C00S P005 120.5(6) . . ?
C02M C00U P005 121.4(6) . . ?
C02M C00U C02N 118.1(8) . . ?
C02N C00U P005 120.4(7) . . ?
C01G N00V C03C 119.8(8) . . ?
C01G N00V C03O 120.6(8) . . ?
C03C N00V C03O 118.9(7) . . ?
Fe02 C00W H00W 121.3 . . ?
C01J C00W Fe02 72.7(4) . . ?
C01J C00W H00W 125.7 . . ?
C01J C00W C026 108.5(7) . . ?
C026 C00W Fe02 72.0(4) . . ?
C026 C00W H00W 125.7 . . ?
N00D C00X C00Q 125.5(7) . . ?
N00D C00X H00X 117.3 . . ?
C00Q C00X H00X 117.3 . . ?
N00D C00Y H00Y 118.0 . . ?
N00D C00Y C010 124.0(6) . . ?
C010 C00Y H00Y 118.0 . . ?
Fe02 C00Z H00Z 126.7 . . ?
C01J C00Z Fe02 68.6(4) . . ?
C01J C00Z H00Z 126.0 . . ?
C01Y C00Z Fe02 70.3(4) . . ?
C01Y C00Z H00Z 126.0 . . ?
C01Y C00Z C01J 108.0(8) . . ?
C00Y C010 H010 119.9 . . ?
C00Y C010 C01B 120.2(7) . . ?
C01B C010 H010 119.9 . . ?
N00F C012 H012 117.8 . . ?
N00F C012 C031 124.5(7) . . ?
C031 C012 H012 117.8 . . ?
C01H N013 C03F 118.1(8) . . ?
C01H N013 C03I 122.9(8) . . ?
C03I N013 C03F 118.9(7) . . ?
N00F C014 H014 117.4 . . ?
C024 C014 N00F 125.3(7) . . ?
C024 C014 H014 117.4 . . ?
N00J C016 H016 118.5 . . ?
N00J C016 C01L 122.9(7) . . ?
C01L C016 H016 118.5 . . ?
C00K C019 H019 120.2 . . ?
C00K C019 C01H 119.7(7) . . ?
C01H C019 H019 120.2 . . ?
C027 C01A P07 122.3(6) . . ?
C027 C01A C02Q 118.9(7) . . ?
C02Q C01A P07 118.7(6) . . ?
N00N C01B C00Q 121.6(7) . . ?
N00N C01B C010 122.8(7) . . ?
C00Q C01B C010 115.5(6) . . ?
C00M C01C H01C 120.0 . . ?
C00M C01C C01H 120.0(7) . . ?
C01H C01C H01C 120.0 . . ?
C02I C01D P04 119.4(6) . . ?
C02P C01D P04 121.6(6) . . ?
C02P C01D C02I 118.9(7) . . ?
C025 C01F H01F 119.8 . . ?
C02J C01F H01F 119.8 . . ?
C02J C01F C025 120.4(7) . . ?
N00V C01G C01L 121.9(8) . . ?
N00V C01G C028 122.1(8) . . ?
C01L C01G C028 116.0(6) . . ?
N013 C01H C019 123.1(8) . . ?
N013 C01H C01C 121.7(7) . . ?
C019 C01H C01C 115.1(7) . . ?
P04 C01I H01A 109.4 . . ?
P04 C01I H01B 109.4 . . ?
H01A C01I H01B 108.0 . . ?
C01V C01I P04 111.0(5) . . ?
C01V C01I H01A 109.4 . . ?
C01V C01I H01B 109.4 . . ?
Fe02 C01J H01J 125.2 . . ?
C00W C01J Fe02 68.0(4) . . ?
C00W C01J C00Z 107.9(7) . . ?
C00W C01J H01J 126.1 . . ?
C00Z C01J Fe02 72.3(4) . . ?
C00Z C01J H01J 126.1 . . ?
C01P C01K P04 119.6(6) . . ?
C01T C01K P04 121.6(6) . . ?
C01T C01K C01P 118.5(7) . . ?
C016 C01L C01G 120.6(7) . . ?
C016 C01L H01L 119.7 . . ?
C01G C01L H01L 119.7 . . ?
C02R C01M P07 118.9(8) . . ?
C038 C01M P07 121.8(8) . . ?
C038 C01M C02R 119.4(9) . . ?
C01P C01N H01N 120.1 . . ?
C020 C01N H01N 120.1 . . ?
C020 C01N C01P 119.7(7) . . ?
N00J C01O H01O 117.6 . . ?
N00J C01O C028 124.9(7) . . ?
C028 C01O H01O 117.6 . . ?
C01K C01P C01N 119.9(7) . . ?
C01K C01P H01P 120.0 . . ?
C01N C01P H01P 120.0 . . ?
C01T C01Q H01Q 120.3 . . ?
C020 C01Q H01Q 120.3 . . ?
C020 C01Q C01T 119.4(8) . . ?
C02G C01R H01R 119.6 . . ?
C02L C01R H01R 119.6 . . ?
C02L C01R C02G 120.8(8) . . ?
C01K C01T C01Q 122.0(8) . . ?
C01K C01T H01T 119.0 . . ?
C01Q C01T H01T 119.0 . . ?
C00S C01U H01U 119.5 . . ?
C00S C01U C02B 120.9(8) . . ?
C02B C01U H01U 119.5 . . ?
P07 C01V H01D 109.7 . . ?
P07 C01V H01E 109.7 . . ?
C01I C01V P07 109.8(5) . . ?
C01I C01V H01D 109.7 . . ?
C01I C01V H01E 109.7 . . ?
H01D C01V H01E 108.2 . . ?
C00S C01X H01X 120.3 . . ?
C00S C01X C02D 119.3(8) . . ?
C02D C01X H01X 120.3 . . ?
Fe02 C01Y H01Y 125.3 . . ?
C00Z C01Y Fe02 71.4(4) . . ?
C00Z C01Y H01Y 126.1 . . ?
C00Z C01Y C026 107.9(7) . . ?
C026 C01Y Fe02 68.8(4) . . ?
C026 C01Y H01Y 126.1 . . ?
C01N C020 H020 119.8 . . ?
C01Q C020 C01N 120.4(7) . . ?
C01Q C020 H020 119.8 . . ?
P06 C022 H02A 110.1 . . ?
P06 C022 H02B 110.1 . . ?
H02A C022 H02B 108.4 . . ?
C02A C022 P06 108.1(5) . . ?
C02A C022 H02A 110.1 . . ?
C02A C022 H02B 110.1 . . ?
C014 C024 H024 120.0 . . ?
C014 C024 C03E 120.0(8) . . ?
C03E C024 H024 120.0 . . ?
C01F C025 P06 122.7(6) . . ?
C02L C025 P06 119.3(5) . . ?
C02L C025 C01F 118.0(7) . . ?
Fe02 C026 H026 125.3 . . ?
C00W C026 Fe02 68.0(4) . . ?
C00W C026 H026 126.2 . . ?
C01Y C026 Fe02 72.1(4) . . ?
C01Y C026 C00W 107.7(7) . . ?
C01Y C026 H026 126.2 . . ?
C01A C027 H027 120.2 . . ?
C01A C027 C02E 119.5(8) . . ?
C02E C027 H027 120.2 . . ?
C01G C028 H028 120.3 . . ?
C01O C028 C01G 119.4(7) . . ?
C01O C028 H028 120.3 . . ?
C02U C029 P06 124.1(8) . . ?
C032 C029 P06 117.8(7) . . ?
C032 C029 C02U 118.1(9) . . ?
P005 C02A H02C 109.5 . . ?
P005 C02A H02D 109.5 . . ?
C022 C02A P005 110.6(5) . . ?
C022 C02A H02C 109.5 . . ?
C022 C02A H02D 109.5 . . ?
H02C C02A H02D 108.1 . . ?
C01U C02B H02E 119.7 . . ?
C02C C02B C01U 120.6(8) . . ?
C02C C02B H02E 119.7 . . ?
C02B C02C H02F 120.2 . . ?
C02B C02C C02D 119.5(8) . . ?
C02D C02C H02F 120.2 . . ?
C01X C02D H02G 119.5 . . ?
C02C C02D C01X 120.9(8) . . ?
C02C C02D H02G 119.5 . . ?
C027 C02E H02H 119.0 . . ?
C02S C02E C027 121.9(9) . . ?
C02S C02E H02H 119.0 . . ?
C01R C02G H02I 120.4 . . ?
C02J C02G C01R 119.2(7) . . ?
C02J C02G H02I 120.4 . . ?
Fe03 C02H H02J 124.8 . . ?
C02O C02H Fe03 72.1(5) . . ?
C02O C02H H02J 125.3 . . ?
C03Q C02H Fe03 69.4(5) . . ?
C03Q C02H H02J 125.3 . . ?
C03Q C02H C02O 109.4(9) . . ?
C01D C02I H02K 120.2 . . ?
C01D C02I C035 119.7(9) . . ?
C035 C02I H02K 120.2 . . ?
C01F C02J H02L 119.6 . . ?
C02G C02J C01F 120.7(7) . . ?
C02G C02J H02L 119.6 . . ?
C01R C02L C025 120.9(7) . . ?
C01R C02L H02M 119.6 . . ?
C025 C02L H02M 119.6 . . ?
C00U C02M H02N 120.4 . . ?
C03K C02M C00U 119.2(9) . . ?
C03K C02M H02N 120.4 . . ?
C00U C02N H02O 120.2 . . ?
C00U C02N C02Y 119.6(10) . . ?
C02Y C02N H02O 120.2 . . ?
Fe03 C02O H02P 125.8 . . ?
C02H C02O Fe03 69.0(5) . . ?
C02H C02O H02P 126.4 . . ?
C02H C02O C02Z 107.2(9) . . ?
C02Z C02O Fe03 70.3(5) . . ?
C02Z C02O H02P 126.4 . . ?
C01D C02P H02Q 119.5 . . ?
C01D C02P C036 120.9(8) . . ?
C036 C02P H02Q 119.5 . . ?
C01A C02Q H02R 119.6 . . ?
C01A C02Q C03B 120.8(9) . . ?
C03B C02Q H02R 119.6 . . ?
C01M C02R H02S 121.1 . . ?
C01M C02R C03S 117.7(11) . . ?
C03S C02R H02S 121.1 . . ?
C02E C02S H02T 120.5 . . ?
C02E C02S C03B 118.9(8) . . ?
C03B C02S H02T 120.5 . . ?
N00N C02T H02U 109.5 . . ?
N00N C02T H02V 109.5 . . ?
N00N C02T H02W 109.5 . . ?
H02U C02T H02V 109.5 . . ?
H02U C02T H02W 109.5 . . ?
H02V C02T H02W 109.5 . . ?
C029 C02U H02X 119.0 . . ?
C03G C02U C029 122.0(12) . . ?
C03G C02U H02X 119.0 . . ?
N00N C02V H02Y 109.5 . . ?
N00N C02V H 109.5 . . ?
N00N C02V HA 109.5 . . ?
H02Y C02V H 109.5 . . ?
H02Y C02V HA 109.5 . . ?
H C02V HA 109.5 . . ?
C03E N02X C041 121.4(10) . . ?
C03E N02X C047 121.7(10) . . ?
C047 N02X C041 116.9(9) . . ?
C02N C02Y H02Z 119.9 . . ?
C03R C02Y C02N 120.1(10) . . ?
C03R C02Y H02Z 119.9 . . ?
Fe03 C02Z H02 125.1 . . ?
C02O C02Z Fe03 70.6(4) . . ?
C02O C02Z H02 126.3 . . ?
C03P C02Z Fe03 69.5(5) . . ?
C03P C02Z C02O 107.3(9) . . ?
C03P C02Z H02 126.3 . . ?
C012 C031 H031 119.9 . . ?
C012 C031 C03E 120.3(8) . . ?
C03E C031 H031 119.9 . . ?
C029 C032 H032 120.2 . . ?
C029 C032 C03W 119.6(11) . . ?
C03W C032 H032 120.2 . . ?
C02I C035 H035 120.2 . . ?
C03H C035 C02I 119.5(9) . . ?
C03H C035 H035 120.2 . . ?
C02P C036 H036 119.9 . . ?
C03H C036 C02P 120.2(9) . . ?
C03H C036 H036 119.9 . . ?
C03G C037 H037 120.2 . . ?
C03W C037 H037 120.2 . . ?
C03W C037 C03G 119.5(12) . . ?
C01M C038 H038 120.4 . . ?
C03Z C038 C01M 119.3(12) . . ?
C03Z C038 H038 120.4 . . ?
C02Q C03B H03B 120.2 . . ?
C02S C03B C02Q 119.6(9) . . ?
C02S C03B H03B 120.2 . . ?
N00V C03C H03A 109.5 . . ?
N00V C03C H03C 109.5 . . ?
N00V C03C H03D 109.5 . . ?
H03A C03C H03C 109.5 . . ?
H03A C03C H03D 109.5 . . ?
H03C C03C H03D 109.5 . . ?
N02X C03E C024 121.9(10) . . ?
N02X C03E C031 122.3(9) . . ?
C031 C03E C024 115.8(7) . . ?
N013 C03F H03E 109.5 . . ?
N013 C03F H03F 109.5 . . ?
N013 C03F H03G 109.5 . . ?
H03E C03F H03F 109.5 . . ?
H03E C03F H03G 109.5 . . ?
H03F C03F H03G 109.5 . . ?
C02U C03G C037 121.2(14) . . ?
C02U C03G H03H 119.4 . . ?
C037 C03G H03H 119.4 . . ?
C035 C03H H03I 119.6 . . ?
C036 C03H C035 120.7(8) . . ?
C036 C03H H03I 119.6 . . ?
N013 C03I H03J 109.5 . . ?
N013 C03I H03K 109.5 . . ?
N013 C03I H03L 109.5 . . ?
H03J C03I H03K 109.5 . . ?
H03J C03I H03L 109.5 . . ?
H03K C03I H03L 109.5 . . ?
C02M C03K H03M 118.0 . . ?
C03R C03K C02M 123.9(12) . . ?
C03R C03K H03M 118.0 . . ?
N00V C03O H03N 109.5 . . ?
N00V C03O H03O 109.5 . . ?
N00V C03O H03P 109.5 . . ?
H03N C03O H03O 109.5 . . ?
H03N C03O H03P 109.5 . . ?
H03O C03O H03P 109.5 . . ?
Fe03 C03P H03Q 125.3 . . ?
C02Z C03P Fe03 71.9(5) . . ?
C02Z C03P H03Q 125.5 . . ?
C02Z C03P C03Q 108.9(10) . . ?
C03Q C03P Fe03 68.9(5) . . ?
C03Q C03P H03Q 125.5 . . ?
Fe03 C03Q H03R 122.4 . . ?
C02H C03Q Fe03 71.5(5) . . ?
C02H C03Q C03P 107.1(9) . . ?
C02H C03Q H03R 126.5 . . ?
C03P C03Q Fe03 71.4(5) . . ?
C03P C03Q H03R 126.5 . . ?
C02Y C03R H03S 120.6 . . ?
C03K C03R C02Y 118.8(10) . . ?
C03K C03R H03S 120.6 . . ?
C02R C03S H03T 119.1 . . ?
C03U C03S C02R 121.8(12) . . ?
C03U C03S H03T 119.1 . . ?
C03S C03U H03U 119.9 . . ?
C03Z C03U C03S 120.3(13) . . ?
C03Z C03U H03U 119.9 . . ?
C032 C03W H03W 120.3 . . ?
C037 C03W C032 119.5(13) . . ?
C037 C03W H03W 120.3 . . ?
C038 C03Z H03Z 119.3 . . ?
C03U C03Z C038 121.5(14) . . ?
C03U C03Z H03Z 119.3 . . ?
N02X C041 H04A 109.5 . . ?
N02X C041 H04B 109.5 . . ?
N02X C041 H04C 109.5 . . ?
H04A C041 H04B 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
N02X C047 H04D 109.5 . . ?
N02X C047 H04E 109.5 . . ?
N02X C047 H04F 109.5 . . ?
H04D C047 H04E 109.5 . . ?
H04D C047 H04F 109.5 . . ?
H04E C047 H04F 109.5 . . ?
F3 P2 F4 89.2(7) . . ?
F3 P2 F5 177.8(8) . . ?
F3 P2 F6 90.9(7) . . ?
F3 P2 F8 90.5(8) . . ?
F4 P2 F5 91.2(6) . . ?
F4 P2 F6 179.6(9) . . ?
F4 P2 F8 90.6(7) . . ?
F5 P2 F6 88.7(6) . . ?
F7 P2 F3 92.8(8) . . ?
F7 P2 F4 87.8(7) . . ?
F7 P2 F5 89.4(6) . . ?
F7 P2 F6 92.6(8) . . ?
F7 P2 F8 176.3(8) . . ?
F8 P2 F5 87.3(6) . . ?
F8 P2 F6 89.0(8) . . ?
F1A P4 F19 89.6(10) . . ?
F1A P4 F1B 90.2(10) . . ?
F1A P4 F1C 176.7(15) . . ?
F1A P4 F1E 94.6(14) . . ?
F1B P4 F19 179.1(13) . . ?
F1C P4 F19 90.5(11) . . ?
F1C P4 F1B 89.6(10) . . ?
F1C P4 F1E 88.7(11) . . ?
F1D P4 F19 89.9(11) . . ?
F1D P4 F1A 86.2(14) . . ?
F1D P4 F1B 89.2(11) . . ?
F1D P4 F1C 90.5(14) . . ?
F1D P4 F1E 178.6(14) . . ?
F1E P4 F19 88.9(10) . . ?
F1E P4 F1B 92.0(11) . . ?
F1 P1 F10 91.5(8) . . ?
F2 P1 F1 91.5(7) . . ?
F2 P1 F9 92.7(7) . . ?
F2 P1 F10 175.6(9) . . ?
F2 P1 F12 93.6(8) . . ?
F9 P1 F1 175.7(8) . . ?
F9 P1 F10 84.4(7) . . ?
F9 P1 F12 90.0(8) . . ?
F11 P1 F1 89.6(7) . . ?
F11 P1 F2 84.4(6) . . ?
F11 P1 F9 89.9(6) . . ?
F11 P1 F10 98.8(7) . . ?
F11 P1 F12 178.0(7) . . ?
F12 P1 F1 90.6(8) . . ?
F12 P1 F10 83.1(8) . . ?
F13 P3 F14 88.7(10) . . ?
F13 P3 Cl5 84.0(8) . . ?
F14 P3 Cl5 23.0(13) . . ?
F15 P3 F13 176.0(10) . . ?
F15 P3 F14 88.5(9) . . ?
F15 P3 Cl5 92.3(8) . . ?
F16 P3 F13 92.4(9) . . ?
F16 P3 F14 169.8(17) . . ?
F16 P3 F15 89.8(9) . . ?
F16 P3 F17 74.1(15) . . ?
F16 P3 F18 96.3(14) . . ?
F16 P3 Cl5 147.2(12) . . ?
F17 P3 F13 86.7(10) . . ?
F17 P3 F14 95.8(17) . . ?
F17 P3 F15 90.7(9) . . ?
F17 P3 F18 170.5(16) . . ?
F17 P3 Cl5 73.1(12) . . ?
F18 P3 F13 93.9(10) . . ?
F18 P3 F14 93.7(16) . . ?
F18 P3 F15 89.2(10) . . ?
F18 P3 Cl5 116.4(11) . . ?
Cl6 P3 F13 143.3(10) . . ?
Cl6 P3 F14 118.1(12) . . ?
Cl6 P3 F15 40.7(8) . . ?
Cl6 P3 F16 65.7(11) . . ?
Cl6 P3 F17 112.7(11) . . ?
Cl6 P3 F18 61.9(10) . . ?
Cl6 P3 Cl5 130.5(9) . . ?
C2 P3 F13 44(4) . . ?
C2 P3 F14 50(2) . . ?
C2 P3 F15 135(4) . . ?
C2 P3 F16 134(3) . . ?
C2 P3 F17 108(4) . . ?
C2 P3 F18 78(4) . . ?
C2 P3 Cl5 57.4(16) . . ?
C2 P3 Cl6 138(4) . . ?
C2 F13 P3 23.0(19) . . ?
Cl5 F14 P3 108(3) . . ?
Cl5 F14 C2 111(4) . . ?
C2 F14 P3 24.1(10) . . ?
Cl6 F15 P3 47.7(8) . . ?
Cl6 F16 P3 44.7(6) . . ?
P3 F18 C2 24.6(12) . . ?
Cl6 F18 P3 45.2(6) . . ?
Cl6 F18 C2 69.4(12) . . ?
F14 Cl5 P3 49.0(16) . . ?
F14 Cl5 C2 43(2) . . ?
C2 Cl5 P3 19.1(9) . . ?
P3 Cl6 F16 69.6(9) . . ?
P3 Cl6 F18 72.9(9) . . ?
P3 Cl6 C2 14.9(18) . . ?
F15 Cl6 P3 91.6(12) . . ?
F15 Cl6 F16 119.7(16) . . ?
F15 Cl6 F18 125.3(17) . . ?
F15 Cl6 C2 96.2(13) . . ?
F16 Cl6 C2 79.6(17) . . ?
F18 Cl6 F16 103.6(13) . . ?
F18 Cl6 C2 58.8(16) . . ?
P3 C2 F13 113(6) . . ?
P3 C2 F14 106(2) . . ?
P3 C2 F18 77(3) . . ?
P3 C2 Cl5 104(2) . . ?
P3 C2 Cl6 27(3) . . ?
P3 C2 H2A 90.6 . . ?
P3 C2 H2B 134.5 . . ?
F13 C2 F14 128.9(16) . . ?
F13 C2 F18 111.8(17) . . ?
F13 C2 Cl5 110.2(19) . . ?
F13 C2 Cl6 126(2) . . ?
F13 C2 H2A 24.5 . . ?
F13 C2 H2B 84.6 . . ?
F14 C2 F18 108(4) . . ?
F14 C2 Cl5 26.4(16) . . ?
F14 C2 Cl6 103.7(19) . . ?
F14 C2 H2A 134.2 . . ?
F14 C2 H2B 90.7 . . ?
F18 C2 Cl5 134(3) . . ?
F18 C2 Cl6 51.8(9) . . ?
F18 C2 H2A 117.5 . . ?
F18 C2 H2B 57.3 . . ?
Cl5 C2 Cl6 113.6(11) . . ?
Cl5 C2 H2A 108.8 . . ?
Cl5 C2 H2B 108.8 . . ?
Cl6 C2 H2A 108.8 . . ?
Cl6 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
Cl2 C4 H4A 110.7 . . ?
Cl2 C4 H4B 110.7 . . ?
Cl3 C4 Cl2 105.2(7) . . ?
Cl3 C4 H4A 110.7 . . ?
Cl3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N00C C00K C019 175.2(6) . . . . ?
Ru01 N00C C00M C01C -174.9(5) . . . . ?
Ru01 N00D C00X C00Q 172.4(6) . . . . ?
Ru01 N00D C00Y C010 -174.5(5) . . . . ?
Ru01 N00F C012 C031 -176.0(7) . . . . ?
Ru01 N00F C014 C024 179.5(6) . . . . ?
Ru01 N00J C016 C01L -175.9(6) . . . . ?
Ru01 N00J C01O C028 177.4(6) . . . . ?
Fe02 P005 C00S C01U 63.9(6) . . . . ?
Fe02 P005 C00S C01X -107.5(6) . . . . ?
Fe02 P005 C00U C02M 22.9(7) . . . . ?
Fe02 P005 C00U C02N -160.5(5) . . . . ?
Fe02 P005 C02A C022 10.0(7) . . . . ?
Fe02 P06 C022 C02A 52.9(6) . . . . ?
Fe02 P06 C025 C01F -4.7(8) . . . . ?
Fe02 P06 C025 C02L 176.5(6) . . . . ?
Fe02 P06 C029 C02U -118.4(7) . . . . ?
Fe02 P06 C029 C032 61.5(7) . . . . ?
Fe02 C00W C01J C00Z 61.7(5) . . . . ?
Fe02 C00W C026 C01Y -61.5(5) . . . . ?
Fe02 C00Z C01J C00W -58.9(5) . . . . ?
Fe02 C00Z C01Y C026 59.4(5) . . . . ?
Fe02 C01Y C026 C00W 58.9(5) . . . . ?
Fe03 P04 C01D C02I -66.3(7) . . . . ?
Fe03 P04 C01D C02P 110.6(6) . . . . ?
Fe03 P04 C01I C01V -10.8(5) . . . . ?
Fe03 P04 C01K C01P 159.1(5) . . . . ?
Fe03 P04 C01K C01T -26.9(7) . . . . ?
Fe03 P07 C01A C027 108.9(7) . . . . ?
Fe03 P07 C01A C02Q -74.1(8) . . . . ?
Fe03 P07 C01M C02R -161.0(6) . . . . ?
Fe03 P07 C01M C038 19.8(8) . . . . ?
Fe03 P07 C01V C01I -48.4(5) . . . . ?
Fe03 C02H C02O C02Z -60.2(5) . . . . ?
Fe03 C02H C03Q C03P 62.9(6) . . . . ?
Fe03 C02O C02Z C03P -60.1(6) . . . . ?
Fe03 C02Z C03P C03Q -59.2(6) . . . . ?
Fe03 C03P C03Q C02H -63.0(5) . . . . ?
P04 C01D C02I C035 179.1(8) . . . . ?
P04 C01D C02P C036 179.4(6) . . . . ?
P04 C01I C01V P07 37.8(6) . . . . ?
P04 C01K C01P C01N 173.1(5) . . . . ?
P04 C01K C01T C01Q -174.3(6) . . . . ?
P005 C00S C01U C02B -171.2(6) . . . . ?
P005 C00S C01X C02D 171.7(6) . . . . ?
P005 C00U C02M C03K 177.9(7) . . . . ?
P005 C00U C02N C02Y 179.6(7) . . . . ?
P06 C022 C02A P005 -39.6(7) . . . . ?
P06 C025 C02L C01R 178.8(7) . . . . ?
P06 C029 C02U C03G 179.3(8) . . . . ?
P06 C029 C032 C03W -179.0(7) . . . . ?
P07 C01A C027 C02E -177.7(7) . . . . ?
P07 C01A C02Q C03B 178.4(8) . . . . ?
P07 C01M C02R C03S 179.7(8) . . . . ?
P07 C01M C038 C03Z 178.9(8) . . . . ?
N00C C00K C019 C01H 1.9(12) . . . . ?
N00C C00M C01C C01H -2.4(11) . . . . ?
N00D C00Y C010 C01B 3.1(11) . . . . ?
N00F C012 C031 C03E -2.9(15) . . . . ?
N00F C014 C024 C03E -4.0(12) . . . . ?
N00J C016 C01L C01G -1.5(13) . . . . ?
N00J C01O C028 C01G -1.6(13) . . . . ?
C00K N00C C00M C01C 3.6(10) . . . . ?
C00K C019 C01H N013 -176.3(8) . . . . ?
C00K C019 C01H C01C -0.3(11) . . . . ?
C00M N00C C00K C019 -3.4(10) . . . . ?
C00M C01C C01H N013 176.5(7) . . . . ?
C00M C01C C01H C019 0.5(11) . . . . ?
C00S P005 C00U C02M -103.4(6) . . . . ?
C00S P005 C00U C02N 73.2(7) . . . . ?
C00S P005 C02A C022 134.3(6) . . . . ?
C00S C01U C02B C02C 0.6(12) . . . . ?
C00S C01X C02D C02C -1.9(12) . . . . ?
C00U P005 C00S C01U -168.4(6) . . . . ?
C00U P005 C00S C01X 20.1(7) . . . . ?
C00U P005 C02A C022 -115.6(6) . . . . ?
C00U C02M C03K C03R -0.3(16) . . . . ?
C00U C02N C02Y C03R 5.3(14) . . . . ?
N00V C01G C01L C016 -180.0(8) . . . . ?
N00V C01G C028 C01O -178.6(8) . . . . ?
C00X N00D C00Y C010 0.9(10) . . . . ?
C00X C00Q C01B N00N -179.1(7) . . . . ?
C00X C00Q C01B C010 3.2(11) . . . . ?
C00Y N00D C00X C00Q -2.9(10) . . . . ?
C00Y C010 C01B N00N 177.3(7) . . . . ?
C00Y C010 C01B C00Q -5.0(11) . . . . ?
C00Z C01Y C026 Fe02 -61.0(5) . . . . ?
C00Z C01Y C026 C00W -2.1(8) . . . . ?
C012 N00F C014 C024 0.8(10) . . . . ?
C012 C031 C03E C024 -0.4(15) . . . . ?
C012 C031 C03E N02X -179.1(10) . . . . ?
C014 N00F C012 C031 2.6(11) . . . . ?
C014 C024 C03E N02X -177.7(10) . . . . ?
C014 C024 C03E C031 3.6(14) . . . . ?
C016 N00J C01O C028 0.8(11) . . . . ?
C01A P07 C01M C02R 65.7(8) . . . . ?
C01A P07 C01M C038 -113.4(7) . . . . ?
C01A P07 C01V C01I 82.1(6) . . . . ?
C01A C027 C02E C02S -1.6(14) . . . . ?
C01A C02Q C03B C02S -0.2(17) . . . . ?
C01B C00Q C00X N00D 0.8(11) . . . . ?
C01D P04 C01I C01V -137.2(5) . . . . ?
C01D P04 C01K C01P -73.2(6) . . . . ?
C01D P04 C01K C01T 100.9(6) . . . . ?
C01D C02I C035 C03H 0.1(16) . . . . ?
C01D C02P C036 C03H 3.0(13) . . . . ?
C01F C025 C02L C01R -0.1(12) . . . . ?
C01I P04 C01D C02I 55.5(7) . . . . ?
C01I P04 C01D C02P -127.5(6) . . . . ?
C01I P04 C01K C01P 36.9(6) . . . . ?
C01I P04 C01K C01T -149.1(6) . . . . ?
C01J C00W C026 Fe02 64.0(5) . . . . ?
C01J C00W C026 C01Y 2.5(8) . . . . ?
C01J C00Z C01Y Fe02 -58.4(5) . . . . ?
C01J C00Z C01Y C026 1.0(8) . . . . ?
C01K P04 C01D C02I 167.6(7) . . . . ?
C01K P04 C01D C02P -15.4(7) . . . . ?
C01K P04 C01I C01V 114.1(5) . . . . ?
C01L C01G C028 C01O 0.7(12) . . . . ?
C01M P07 C01A C027 -122.4(8) . . . . ?
C01M P07 C01A C02Q 54.5(8) . . . . ?
C01M P07 C01V C01I -169.2(5) . . . . ?
C01M C02R C03S C03U 1.0(17) . . . . ?
C01M C038 C03Z C03U 1.9(18) . . . . ?
C01O N00J C016 C01L 0.7(11) . . . . ?
C01P C01K C01T C01Q -0.2(11) . . . . ?
C01P C01N C020 C01Q -0.2(12) . . . . ?
C01R C02G C02J C01F -0.7(13) . . . . ?
C01T C01K C01P C01N -1.1(10) . . . . ?
C01T C01Q C020 C01N -1.1(13) . . . . ?
C01U C00S C01X C02D 0.2(11) . . . . ?
C01U C02B C02C C02D -2.3(13) . . . . ?
C01V P07 C01A C027 -11.4(8) . . . . ?
C01V P07 C01A C02Q 165.6(7) . . . . ?
C01V P07 C01M C02R -46.5(8) . . . . ?
C01V P07 C01M C038 134.3(7) . . . . ?
C01X C00S C01U C02B 0.5(11) . . . . ?
C01Y C00Z C01J Fe02 59.5(5) . . . . ?
C01Y C00Z C01J C00W 0.6(8) . . . . ?
C020 C01N C01P C01K 1.3(11) . . . . ?
C020 C01Q C01T C01K 1.3(12) . . . . ?
C022 P06 C025 C01F -121.3(7) . . . . ?
C022 P06 C025 C02L 59.9(7) . . . . ?
C022 P06 C029 C02U -2.5(8) . . . . ?
C022 P06 C029 C032 177.3(6) . . . . ?
C025 P06 C022 C02A 177.0(5) . . . . ?
C025 P06 C029 C02U 109.1(7) . . . . ?
C025 P06 C029 C032 -71.0(7) . . . . ?
C025 C01F C02J C02G -0.4(12) . . . . ?
C026 C00W C01J Fe02 -63.5(5) . . . . ?
C026 C00W C01J C00Z -1.9(8) . . . . ?
C027 C01A C02Q C03B -4.5(15) . . . . ?
C027 C02E C02S C03B -3.2(15) . . . . ?
C028 C01G C01L C016 0.7(12) . . . . ?
C029 P06 C022 C02A -74.0(6) . . . . ?
C029 P06 C025 C01F 130.3(7) . . . . ?
C029 P06 C025 C02L -48.5(8) . . . . ?
C029 C02U C03G C037 -0.5(17) . . . . ?
C029 C032 C03W C037 -0.1(15) . . . . ?
C02A P005 C00S C01U -57.8(7) . . . . ?
C02A P005 C00S C01X 130.8(6) . . . . ?
C02A P005 C00U C02M 144.3(6) . . . . ?
C02A P005 C00U C02N -39.1(7) . . . . ?
C02B C02C C02D C01X 3.0(13) . . . . ?
C02E C02S C03B C02Q 4.0(16) . . . . ?
C02G C01R C02L C025 -1.1(13) . . . . ?
C02H C02O C02Z Fe03 59.4(5) . . . . ?
C02H C02O C02Z C03P -0.7(9) . . . . ?
C02I C01D C02P C036 -3.6(12) . . . . ?
C02I C035 C03H C036 -0.8(16) . . . . ?
C02J C01F C025 P06 -178.1(6) . . . . ?
C02J C01F C025 C02L 0.8(12) . . . . ?
C02L C01R C02G C02J 1.5(14) . . . . ?
C02M C00U C02N C02Y -3.7(12) . . . . ?
C02M C03K C03R C02Y 1.7(19) . . . . ?
C02N C00U C02M C03K 1.3(12) . . . . ?
C02N C02Y C03R C03K -4.2(17) . . . . ?
C02O C02H C03Q Fe03 -61.3(5) . . . . ?
C02O C02H C03Q C03P 1.6(9) . . . . ?
C02O C02Z C03P Fe03 60.8(6) . . . . ?
C02O C02Z C03P C03Q 1.7(10) . . . . ?
C02P C01D C02I C035 2.1(13) . . . . ?
C02P C036 C03H C035 -0.7(15) . . . . ?
C02Q C01A C027 C02E 5.4(13) . . . . ?
C02R C01M C038 C03Z -0.2(14) . . . . ?
C02R C03S C03U C03Z 1(2) . . . . ?
C02T N00N C01B C00Q 8.5(13) . . . . ?
C02T N00N C01B C010 -174.0(8) . . . . ?
C02U C029 C032 C03W 0.9(13) . . . . ?
C02V N00N C01B C00Q -176.9(8) . . . . ?
C02V N00N C01B C010 0.6(13) . . . . ?
C02Z C03P C03Q Fe03 61.0(6) . . . . ?
C02Z C03P C03Q C02H -2.1(10) . . . . ?
C032 C029 C02U C03G -0.6(13) . . . . ?
C038 C01M C02R C03S -1.2(14) . . . . ?
C03C N00V C01G C01L -172.2(9) . . . . ?
C03C N00V C01G C028 7.0(14) . . . . ?
C03F N013 C01H C019 -6.0(13) . . . . ?
C03F N013 C01H C01C 178.3(8) . . . . ?
C03G C037 C03W C032 -1.0(18) . . . . ?
C03I N013 C01H C019 175.8(8) . . . . ?
C03I N013 C01H C01C 0.1(13) . . . . ?
C03O N00V C01G C01L -2.1(14) . . . . ?
C03O N00V C01G C028 177.1(9) . . . . ?
C03Q C02H C02O Fe03 59.6(5) . . . . ?
C03Q C02H C02O C02Z -0.6(8) . . . . ?
C03S C03U C03Z C038 -2(2) . . . . ?
C03W C037 C03G C02U 1.3(19) . . . . ?
C041 N02X C03E C024 -8.1(19) . . . . ?
C041 N02X C03E C031 170.6(12) . . . . ?
C047 N02X C03E C024 174.7(14) . . . . ?
C047 N02X C03E C031 -7(2) . . . . ?
P3 F13 C2 F14 137(8) . . . . ?
P3 F13 C2 F18 -85(2) . . . . ?
P3 F13 C2 Cl5 115(6) . . . . ?
P3 F13 C2 Cl6 -27.1(13) . . . . ?
P3 F14 Cl5 C2 25.4(12) . . . . ?
P3 F14 C2 F13 -139(10) . . . . ?
P3 F14 C2 F18 81(4) . . . . ?
P3 F14 C2 Cl5 -88(5) . . . . ?
P3 F14 C2 Cl6 27(3) . . . . ?
P3 F15 Cl6 F16 67.4(12) . . . . ?
P3 F15 Cl6 F18 -70.1(13) . . . . ?
P3 F15 Cl6 C2 -14.2(19) . . . . ?
P3 F16 Cl6 F15 -79.8(15) . . . . ?
P3 F16 Cl6 F18 65.6(11) . . . . ?
P3 F16 Cl6 C2 11.5(11) . . . . ?
P3 F18 Cl6 F15 79.5(16) . . . . ?
P3 F18 Cl6 F16 -63.3(11) . . . . ?
P3 F18 Cl6 C2 5.4(16) . . . . ?
P3 F18 C2 F13 110(5) . . . . ?
P3 F18 C2 F14 -103(3) . . . . ?
P3 F18 C2 Cl5 -97(2) . . . . ?
P3 F18 C2 Cl6 -9(3) . . . . ?
P3 Cl5 C2 F13 -121(8) . . . . ?
P3 Cl5 C2 F14 99(5) . . . . ?
P3 Cl5 C2 F18 85(3) . . . . ?
P3 Cl5 C2 Cl6 26(2) . . . . ?
P3 Cl6 C2 F13 69(6) . . . . ?
P3 Cl6 C2 F14 -98(3) . . . . ?
P3 Cl6 C2 F18 160(5) . . . . ?
P3 Cl6 C2 Cl5 -72(3) . . . . ?
F13 P3 F14 Cl5 -78(2) . . . . ?
F13 P3 F14 C2 22(5) . . . . ?
F13 P3 F16 Cl6 -149.4(11) . . . . ?
F13 P3 F18 Cl6 151.0(11) . . . . ?
F13 P3 F18 C2 -41(3) . . . . ?
F13 P3 Cl6 F15 179.4(18) . . . . ?
F13 P3 Cl6 F16 58(2) . . . . ?
F13 P3 Cl6 F18 -54(2) . . . . ?
F13 P3 Cl6 C2 -72(4) . . . . ?
F13 P3 C2 F14 -146(6) . . . . ?
F13 P3 C2 F18 108(3) . . . . ?
F13 P3 C2 Cl5 -119(5) . . . . ?
F13 P3 C2 Cl6 125(5) . . . . ?
F14 P3 F13 C2 -25(4) . . . . ?
F14 P3 F15 Cl6 138.9(18) . . . . ?
F14 P3 F16 Cl6 114(6) . . . . ?
F14 P3 F18 Cl6 -120.1(12) . . . . ?
F14 P3 F18 C2 48(3) . . . . ?
F14 P3 Cl6 F15 -48(2) . . . . ?
F14 P3 Cl6 F16 -169.5(17) . . . . ?
F14 P3 Cl6 F18 78.3(18) . . . . ?
F14 P3 Cl6 C2 60(4) . . . . ?
F14 P3 C2 F13 146(6) . . . . ?
F14 P3 C2 F18 -105(4) . . . . ?
F14 P3 C2 Cl5 27.2(17) . . . . ?
F14 P3 C2 Cl6 -89(3) . . . . ?
F14 Cl5 C2 P3 -99(5) . . . . ?
F14 Cl5 C2 F13 140(4) . . . . ?
F14 Cl5 C2 F18 -14(3) . . . . ?
F14 Cl5 C2 Cl6 -73(3) . . . . ?
F15 P3 F14 Cl5 99(2) . . . . ?
F15 P3 F14 C2 -160(6) . . . . ?
F15 P3 F16 Cl6 33.9(9) . . . . ?
F15 P3 F18 Cl6 -31.6(10) . . . . ?
F15 P3 F18 C2 136(3) . . . . ?
F15 P3 Cl6 F16 -121.2(16) . . . . ?
F15 P3 Cl6 F18 126.6(17) . . . . ?
F15 P3 Cl6 C2 109(4) . . . . ?
F15 P3 C2 F13 174.7(15) . . . . ?
F15 P3 C2 F14 28(7) . . . . ?
F15 P3 C2 F18 -77(3) . . . . ?
F15 P3 C2 Cl5 55(6) . . . . ?
F15 P3 C2 Cl6 -61(5) . . . . ?
F15 Cl6 C2 P3 72(4) . . . . ?
F15 Cl6 C2 F13 141(4) . . . . ?
F15 Cl6 C2 F14 -26(4) . . . . ?
F15 Cl6 C2 F18 -127.8(19) . . . . ?
F15 Cl6 C2 Cl5 0(3) . . . . ?
F16 P3 F13 C2 165(4) . . . . ?
F16 P3 F14 Cl5 19(8) . . . . ?
F16 P3 F14 C2 119(8) . . . . ?
F16 P3 F15 Cl6 -51.2(16) . . . . ?
F16 P3 F18 Cl6 58.1(10) . . . . ?
F16 P3 F18 C2 -134(3) . . . . ?
F16 P3 Cl6 F15 121.2(16) . . . . ?
F16 P3 Cl6 F18 -112.2(15) . . . . ?
F16 P3 Cl6 C2 -130(4) . . . . ?
F16 P3 C2 F13 -21(7) . . . . ?
F16 P3 C2 F14 -167(2) . . . . ?
F16 P3 C2 F18 87(5) . . . . ?
F16 P3 C2 Cl5 -140(2) . . . . ?
F16 P3 C2 Cl6 104(4) . . . . ?
F16 Cl6 C2 P3 -47(4) . . . . ?
F16 Cl6 C2 F13 22(4) . . . . ?
F16 Cl6 C2 F14 -145(3) . . . . ?
F16 Cl6 C2 F18 113.1(17) . . . . ?
F16 Cl6 C2 Cl5 -119(3) . . . . ?
F17 P3 F13 C2 -121(4) . . . . ?
F17 P3 F14 Cl5 9(2) . . . . ?
F17 P3 F14 C2 109(6) . . . . ?
F17 P3 F15 Cl6 -125.3(17) . . . . ?
F17 P3 F16 Cl6 124.6(11) . . . . ?
F17 P3 Cl6 F15 62.1(18) . . . . ?
F17 P3 Cl6 F16 -59.1(15) . . . . ?
F17 P3 Cl6 F18 -171.3(16) . . . . ?
F17 P3 Cl6 C2 171(4) . . . . ?
F17 P3 C2 F13 64(3) . . . . ?
F17 P3 C2 F14 -82(5) . . . . ?
F17 P3 C2 F18 172.8(16) . . . . ?
F17 P3 C2 Cl5 -55(4) . . . . ?
F17 P3 C2 Cl6 -171(4) . . . . ?
F18 P3 F13 C2 69(4) . . . . ?
F18 P3 F14 Cl5 -171(2) . . . . ?
F18 P3 F14 C2 -71(5) . . . . ?
F18 P3 F15 Cl6 45.1(15) . . . . ?
F18 P3 F16 Cl6 -55.3(10) . . . . ?
F18 P3 Cl6 F15 -126.6(17) . . . . ?
F18 P3 Cl6 F16 112.2(15) . . . . ?
F18 P3 Cl6 C2 -18(4) . . . . ?
F18 P3 C2 F13 -108(3) . . . . ?
F18 P3 C2 F14 105(4) . . . . ?
F18 P3 C2 Cl5 132(3) . . . . ?
F18 P3 C2 Cl6 16(4) . . . . ?
F18 Cl6 C2 P3 -160(5) . . . . ?
F18 Cl6 C2 F13 -91(3) . . . . ?
F18 Cl6 C2 F14 102(4) . . . . ?
F18 Cl6 C2 Cl5 128(4) . . . . ?
Cl5 P3 F13 C2 -48(4) . . . . ?
Cl5 P3 F14 C2 100(6) . . . . ?
Cl5 P3 F15 Cl6 161.5(14) . . . . ?
Cl5 P3 F16 Cl6 127.9(16) . . . . ?
Cl5 P3 F18 Cl6 -123.8(10) . . . . ?
Cl5 P3 F18 C2 44(3) . . . . ?
Cl5 P3 Cl6 F15 -24.6(18) . . . . ?
Cl5 P3 Cl6 F16 -145.8(14) . . . . ?
Cl5 P3 Cl6 F18 102.0(15) . . . . ?
Cl5 P3 Cl6 C2 84(4) . . . . ?
Cl5 P3 C2 F13 119(5) . . . . ?
Cl5 P3 C2 F14 -27.2(17) . . . . ?
Cl5 P3 C2 F18 -132(3) . . . . ?
Cl5 P3 C2 Cl6 -116(2) . . . . ?
Cl5 F14 C2 P3 88(5) . . . . ?
Cl5 F14 C2 F13 -51(6) . . . . ?
Cl5 F14 C2 F18 170(2) . . . . ?
Cl5 F14 C2 Cl6 116(3) . . . . ?
Cl6 P3 F13 C2 114(5) . . . . ?
Cl6 P3 F14 Cl5 129(2) . . . . ?
Cl6 P3 F14 C2 -131(6) . . . . ?
Cl6 P3 F18 C2 168(3) . . . . ?
Cl6 P3 C2 F13 -125(5) . . . . ?
Cl6 P3 C2 F14 89(3) . . . . ?
Cl6 P3 C2 F18 -16(4) . . . . ?
Cl6 P3 C2 Cl5 116(2) . . . . ?
Cl6 F18 C2 P3 9(3) . . . . ?
Cl6 F18 C2 F13 119(3) . . . . ?
Cl6 F18 C2 F14 -94(2) . . . . ?
Cl6 F18 C2 Cl5 -87(2) . . . . ?
C2 P3 F14 Cl5 -100(6) . . . . ?
C2 P3 F15 Cl6 118(5) . . . . ?
C2 P3 F16 Cl6 -135(6) . . . . ?
C2 P3 F18 Cl6 -168(3) . . . . ?
C2 P3 Cl6 F15 -109(4) . . . . ?
C2 P3 Cl6 F16 130(4) . . . . ?
C2 P3 Cl6 F18 18(4) . . . . ?
C2 F14 Cl5 P3 -25.4(12) . . . . ?
C2 F18 Cl6 P3 -5.4(16) . . . . ?
C2 F18 Cl6 F15 74(2) . . . . ?
C2 F18 Cl6 F16 -68.6(19) . . . . ?

_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 0.251 0.108 0.141 283.2 44.0 ?
2 0.251 0.392 0.641 283.2 44.1 ?
3 0.080 0.213 0.894 7.1 0.0 ?
4 0.080 0.288 0.394 7.1 0.0 ?
5 0.448 0.006 0.966 8.4 0.0 ?
6 0.448 0.494 0.466 8.4 0.0 ?
7 0.749 -0.108 0.859 283.2 43.9 ?
8 0.749 0.608 0.359 283.2 43.8 ?
9 0.552 -0.006 0.034 8.4 0.0 ?
10 0.552 0.506 0.534 8.4 0.0 ?
11 0.920 0.712 0.606 7.1 0.0 ?
12 0.920 0.787 0.106 7.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre oil'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2103447'
loop_
_audit_author_name
_audit_author_address
'Yu-Ying Yang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H98 Fe2 N10 P4 Ru, 3(F6 P1), 2(C H2 Cl2)'
_chemical_formula_sum            'C94 H102 Cl4 F18 Fe2 N10 P7 Ru'
_chemical_formula_weight         2285.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   15.130(3)
_cell_length_b                   26.916(5)
_cell_length_c                   26.802(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.730(4)
_cell_angle_gamma                90
_cell_volume                     10758(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30742
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1596
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark pink'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4668
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and ether  by solvent layering'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            108081
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         2.026
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18261
_reflns_number_total             24535
_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-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1354
_refine_ls_number_reflns         24535
_refine_ls_number_restraints     641
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1163P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1996
_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
 P2-F3 = P2-F4 = P2-F5 = P2-F6 = P2-F7 = P2-F8
 1.65 with sigma of 0.02
 P1-F1 = P1-F2 = P1-F10 = P1-F11 = P1-F12 = P1-F13
 1.65 with sigma of 0.02
 P4-F14 = P4-F1B = P4-F1C = P4-F1D = P4-F1E = P4-F1F
 1.65 with sigma of 0.02
 Cl2-Cl3
 2.916 with sigma of 0.03
 Cl2-C4
 1.78 with sigma of 0.02
 Cl3-C4
 1.77 with sigma of 0.02
 Cl2-C4 = Cl3-C4
 1.771 with sigma of 0.01
 P3-F15 = P3-F16 = P3-F17 = P3-F18 = P3-F19 = P3-F1A
 1.65 with sigma of 0.02
 Cl2-Cl3
 2.92 with sigma of 0.04
 F1-F10 \\sim F2-F11 \\sim F13-F12
 with sigma of 0.05
 F1-F2 \\sim F1-F11 \\sim F1-F12 \\sim F1-F13 \\sim F10-F2 \\sim F10-F11 \\sim
F10-F12 \\sim F10-F13
 with sigma of 0.04
 P1-F1 \\sim P1-F2 \\sim P1-F10 \\sim P1-F11 \\sim P1-F12 \\sim P1-F13
 with sigma of 0.02
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
 F14-F1B \\sim F14-F1D \\sim F14-F1E \\sim F14-F1F \\sim F1C-F1B \\sim F1C-F1D
\\sim F1C-F1E \\sim F1C-F1F
 with sigma of 0.04
 P2-F3 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8
 with sigma of 0.02
 P4-F14 \\sim P4-F1B \\sim P4-F1C \\sim P4-F1D \\sim P4-F1E \\sim P4-F1F
 with sigma of 0.02
 F14-F1C \\sim F1B-F1D \\sim F1F-F1E
 with sigma of 0.05
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8
 with sigma of 0.04
 F15-F16 \\sim F15-F18 \\sim F15-F19 \\sim F15-F1A \\sim F17-F16 \\sim F17-F18
\\sim F17-F19 \\sim F17-F1A
 with sigma of 0.04
 F15-F17 \\sim F16-F18 \\sim F1A-F19
 with sigma of 0.05
 P3-F15 \\sim P3-F16 \\sim P3-F17 \\sim P3-F18 \\sim P3-F19 \\sim P3-F1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
P1 \\sim F1 \\sim F2 \\sim F10 \\sim F11 \\sim F12 \\sim F13: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
P4 \\sim F14 \\sim F1B \\sim F1C \\sim F1D \\sim F1E \\sim F1F: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Cl2 \\sim Cl3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
P3 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim F19 \\sim F1A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(F03N) = Uanis(F7)
4. Rigid body (RIGU) restrains
 P1, F1, F2, F10, F11, F12, F13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P4, F14, F1B, F1C, F1D, F1E, F1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, Cl3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P3, F15, F16, F17, F18, F19, F1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(P4)=Sof(F14)=
 Sof(F1B)=Sof(F1C)=Sof(F1D)=Sof(F1E)=Sof(F1F)=1-FVAR(1)
 Sof(P009)=Sof(F02C)=Sof(F034)=Sof(F036)=Sof(F03D)=Sof(F03N)=Sof(F9)=Sof(P1)=
 Sof(F1)=Sof(F2)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C01K(H01H,H01J), C01R(H01K,H01N), C021(H02A,H02B), C027(H02C,H02D), C03G(H03T,
 H03U), C4(H4A,H4B)
6.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C010(H010),
 C012(H012), C013(H013), C014(H014), C017(H017), C018(H018), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01I(H01I), C01L(H01L), C01M(H01M), C01O(H01O), C01Q(H01Q), C01S(H01S),
 C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C020(H020), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C028(H028), C029(H029), C02A(H02E), C02B(H02F), C02D(H02G), C02E(H02H),
 C02F(H02I), C02H(H02J), C02I(H02K), C02J(H02L), C02K(H02M), C02L(H02N),
 C02M(H02O), C02N(H02P), C02O(H02Q), C02P(H02R), C02R(H02V), C02S(H02W),
 C02T(H02X), C02U(H02Y), C02V(H02Z), C02W(H02), C02Z(H3), C032(H032),
 C033(H033), C038(H038), C03A(H03G), C03C(H03K), C03E(H03L), C03J(H03S)
6.c Idealised Me refined as rotating group:
 C02Q(H02S,H02T,H02U), C02X(H1,H,HA), C02Y(H2,HB,HC), C030(H03A,H03B,H03C),
 C031(H03D,H03E,H03F), C03B(H03H,H03I,H03J), C03F(H03M,H03N,H03O), C03H(H03P,
 H03Q,H03R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.47118(2) 0.65041(2) 0.76342(2) 0.04283(9) Uani 1 1 d . . . . .
Fe02 Fe 0.18372(3) 0.59318(2) 0.65984(2) 0.04155(11) Uani 1 1 d . . . . .
Fe03 Fe 0.73989(3) 0.68299(2) 0.90278(2) 0.04529(12) Uani 1 1 d . . . . .
P004 P 0.08932(6) 0.64785(3) 0.68730(3) 0.04545(18) Uani 1 1 d . . . . .
P005 P 0.80173(6) 0.60985(3) 0.89398(3) 0.04647(19) Uani 1 1 d . . . . .
P06 P 0.18441(6) 0.65000(3) 0.59793(3) 0.04671(19) Uani 1 1 d . . . . .
P07 P 0.83326(5) 0.71170(3) 0.85505(3) 0.04560(18) Uani 1 1 d . . . . .
P009 P 0.4875(10) 0.6633(5) 1.0787(6) 0.155(5) Uani 0.383(8) 1 d . . P A 1
Cl0B Cl 0.30527(13) 0.83856(8) 0.60443(6) 0.1203(6) Uani 1 1 d . . . . .
Cl0C Cl 0.27306(15) 0.81818(7) 0.70536(6) 0.1246(6) Uani 1 1 d . . . . .
N00D N 0.65089(17) 0.66782(10) 0.84459(10) 0.0448(6) Uani 1 1 d . . . . .
N00E N 0.52274(17) 0.69335(11) 0.70904(10) 0.0487(6) Uani 1 1 d . . . . .
N00F N 0.52119(18) 0.58657(11) 0.73219(10) 0.0478(6) Uani 1 1 d . . . . .
N00G N 0.42578(17) 0.71658(10) 0.79337(10) 0.0469(6) Uani 1 1 d . . . . .
N00H N 0.28609(17) 0.62455(10) 0.69651(10) 0.0449(6) Uani 1 1 d . . . . .
N00I N 0.42535(18) 0.60777(11) 0.82016(10) 0.0494(6) Uani 1 1 d . . . . .
C00J C 0.5903(2) 0.66031(12) 0.81324(12) 0.0453(7) Uani 1 1 d . . . . .
C00K C 0.3537(2) 0.63773(12) 0.71995(12) 0.0449(6) Uani 1 1 d . . . . .
C00L C 0.3674(2) 0.80815(13) 0.82984(13) 0.0521(7) Uani 1 1 d . . . . .
C00M C 0.4532(2) 0.80203(14) 0.81887(14) 0.0570(8) Uani 1 1 d . . . . .
H00M H 0.493493 0.828417 0.823403 0.068 Uiso 1 1 calc R U . . .
C00N C -0.0302(2) 0.63170(15) 0.67483(14) 0.0556(8) Uani 1 1 d . . . . .
N00O N 0.3374(2) 0.85207(13) 0.84576(14) 0.0675(9) Uani 1 1 d . . . . .
C00Q C 0.1134(2) 0.65727(14) 0.75560(13) 0.0506(7) Uani 1 1 d . . . . .
N00S N 0.6372(3) 0.78274(16) 0.60760(15) 0.0826(11) Uani 1 1 d . . . . .
C00T C 0.9038(2) 0.59074(13) 0.93716(13) 0.0548(8) Uani 1 1 d . . . . .
C00U C 0.9870(2) 0.72060(15) 0.92801(13) 0.0573(8) Uani 1 1 d . . . . .
H00U H 0.975005 0.687769 0.935382 0.069 Uiso 1 1 calc R U . . .
C00V C 0.4816(2) 0.73425(14) 0.68713(14) 0.0575(8) Uani 1 1 d . . . . .
H00V H 0.425606 0.742436 0.694615 0.069 Uiso 1 1 calc R U . . .
C00W C 0.4790(2) 0.75731(13) 0.80138(15) 0.0557(8) Uani 1 1 d . . . . .
H00W H 0.537106 0.754754 0.794535 0.067 Uiso 1 1 calc R U . . .
N00X N 0.6331(3) 0.46542(14) 0.66549(15) 0.0786(10) Uani 1 1 d . . . . .
C00Y C -0.0645(3) 0.60114(17) 0.70805(15) 0.0654(10) Uani 1 1 d . . . . .
H00Y H -0.028731 0.591885 0.738340 0.078 Uiso 1 1 calc R U . . .
C00Z C 0.7921(2) 0.75474(14) 0.80272(13) 0.0561(8) Uani 1 1 d . . . . .
C010 C 0.2118(3) 0.52223(14) 0.69463(17) 0.0711(11) Uani 1 1 d . . . . .
H010 H 0.247808 0.517280 0.725943 0.085 Uiso 1 1 calc R U . . .
C011 C 0.9304(2) 0.74596(13) 0.88914(13) 0.0502(7) Uani 1 1 d . . . . .
C012 C 0.3126(2) 0.76528(15) 0.82299(15) 0.0580(8) Uani 1 1 d . . . . .
H012 H 0.255093 0.766354 0.830949 0.070 Uiso 1 1 calc R U . . .
C013 C 0.0909(3) 0.53705(15) 0.63436(17) 0.0647(10) Uani 1 1 d . . . . .
H013 H 0.032446 0.543758 0.618726 0.078 Uiso 1 1 calc R U . . .
C014 C 0.5820(2) 0.55561(14) 0.75897(13) 0.0539(8) Uani 1 1 d . . . . .
H014 H 0.598619 0.561607 0.793454 0.065 Uiso 1 1 calc R U . . .
C015 C 0.7346(2) 0.55294(14) 0.89089(13) 0.0564(9) Uani 1 1 d . . . . .
C016 C 0.3560(3) 0.55254(16) 0.89570(14) 0.0606(9) Uani 1 1 d . . . . .
C017 C 0.0913(2) 0.70192(16) 0.77705(16) 0.0613(9) Uani 1 1 d . . . . .
H017 H 0.065071 0.727615 0.756502 0.074 Uiso 1 1 calc R U . . .
C018 C 0.1653(3) 0.53119(14) 0.60993(16) 0.0645(10) Uani 1 1 d . . . . .
H018 H 0.164783 0.533003 0.575230 0.077 Uiso 1 1 calc R U . . .
C019 C 0.2868(2) 0.65014(13) 0.57050(13) 0.0527(8) Uani 1 1 d . . . . .
C01A C 0.6434(3) 0.71083(15) 0.66337(15) 0.0608(9) Uani 1 1 d . . . . .
H01A H 0.698559 0.701261 0.655572 0.073 Uiso 1 1 calc R U . . .
C01B C 0.4297(2) 0.62431(14) 0.86834(13) 0.0531(8) Uani 1 1 d . . . . .
H01B H 0.456769 0.654944 0.876462 0.064 Uiso 1 1 calc R U . . .
C01C C 0.6205(3) 0.51634(15) 0.73891(14) 0.0603(9) Uani 1 1 d . . . . .
H01C H 0.662078 0.496879 0.759782 0.072 Uiso 1 1 calc R U . . .
C01D C 0.9834(3) 0.57927(17) 0.92131(17) 0.0692(10) Uani 1 1 d . . . . .
H01D H 0.986974 0.581359 0.887075 0.083 Uiso 1 1 calc R U . . .
C01E C 0.4999(2) 0.57556(14) 0.68205(13) 0.0543(8) Uani 1 1 d . . . . .
H01E H 0.458676 0.595996 0.662098 0.065 Uiso 1 1 calc R U . . .
C01F C 0.2413(3) 0.52202(15) 0.6476(2) 0.0724(12) Uani 1 1 d . . . . .
H01F H 0.299749 0.516832 0.642164 0.087 Uiso 1 1 calc R U . . .
C01G C 0.9496(3) 0.79502(15) 0.87929(15) 0.0601(9) Uani 1 1 d . . . . .
H01G H 0.912602 0.812263 0.853860 0.072 Uiso 1 1 calc R U . . .
C01H C 0.6001(3) 0.75420(16) 0.64074(15) 0.0636(9) Uani 1 1 d . . . . .
C01I C 0.7588(3) 0.74578(17) 0.94908(16) 0.0699(11) Uani 1 1 d . . . . .
H01I H 0.793557 0.773234 0.944011 0.084 Uiso 1 1 calc R U . . .
C01J C 0.0895(3) 0.65354(15) 0.54611(13) 0.0588(9) Uani 1 1 d . . . . .
C01K C 0.8346(2) 0.61095(13) 0.83080(12) 0.0511(7) Uani 1 1 d . . . . .
H01H H 0.872908 0.582762 0.827109 0.061 Uiso 1 1 calc R U . . .
H01J H 0.781671 0.608734 0.804835 0.061 Uiso 1 1 calc R U . . .
C01L C 0.3972(3) 0.59926(15) 0.90597(13) 0.0595(9) Uani 1 1 d . . . . .
H01L H 0.402368 0.613050 0.938147 0.071 Uiso 1 1 calc R U . . .
C01M C 0.7891(3) 0.70300(19) 0.97652(14) 0.0709(11) Uani 1 1 d . . . . .
H01M H 0.847795 0.696489 0.991767 0.085 Uiso 1 1 calc R U . . .
N01N N 0.3203(3) 0.52654(16) 0.93120(14) 0.0837(11) Uani 1 1 d . . . . .
C01O C 1.0231(3) 0.81845(17) 0.90679(17) 0.0704(11) Uani 1 1 d . . . . .
H01O H 1.035277 0.851353 0.899828 0.084 Uiso 1 1 calc R U . . .
C01Q C 0.5346(2) 0.53680(15) 0.65890(14) 0.0595(9) Uani 1 1 d . . . . .
H01Q H 0.516152 0.531497 0.624420 0.071 Uiso 1 1 calc R U . . .
C01R C 0.1003(3) 0.70930(14) 0.65804(16) 0.0607(9) Uani 1 1 d . . . . .
H01K H 0.046417 0.716544 0.633961 0.073 Uiso 1 1 calc R U . . .
H01N H 0.107245 0.734824 0.683964 0.073 Uiso 1 1 calc R U . . .
C01S C 0.3433(2) 0.72232(14) 0.80479(14) 0.0535(8) Uani 1 1 d . . . . .
H01S H 0.304524 0.695272 0.799989 0.064 Uiso 1 1 calc R U . . .
C01T C 0.5983(3) 0.50460(15) 0.68692(15) 0.0600(9) Uani 1 1 d . . . . .
C01U C 0.5175(3) 0.76458(15) 0.65438(15) 0.0643(9) Uani 1 1 d . . . . .
H01U H 0.485864 0.792560 0.641147 0.077 Uiso 1 1 calc R U . . .
C01V C 0.1204(3) 0.53099(15) 0.68673(17) 0.0708(11) Uani 1 1 d . . . . .
H01V H 0.084558 0.532599 0.711680 0.085 Uiso 1 1 calc R U . . .
C01W C 0.6047(2) 0.68337(14) 0.69627(14) 0.0545(8) Uani 1 1 d . . . . .
H01W H 0.635958 0.655923 0.711129 0.065 Uiso 1 1 calc R U . . .
C01X C 1.0783(3) 0.79338(18) 0.94450(16) 0.0716(11) Uani 1 1 d . . . . .
H01X H 1.127931 0.809319 0.962856 0.086 Uiso 1 1 calc R U . . .
C01Y C -0.1528(3) 0.5839(2) 0.69643(19) 0.0848(15) Uani 1 1 d . . . . .
H01Y H -0.176197 0.563374 0.718858 0.102 Uiso 1 1 calc R U . . .
C01Z C 0.7145(3) 0.67154(19) 0.97693(14) 0.0699(11) Uani 1 1 d . . . . .
H01Z H 0.715200 0.641201 0.993593 0.084 Uiso 1 1 calc R U . . .
C020 C 0.3873(2) 0.56315(13) 0.81123(14) 0.0557(8) Uani 1 1 d . . . . .
H020 H 0.384153 0.550084 0.778857 0.067 Uiso 1 1 calc R U . . .
C021 C 0.1818(2) 0.70964(13) 0.63096(13) 0.0534(8) Uani 1 1 d . . . . .
H02A H 0.236388 0.713964 0.655333 0.064 Uiso 1 1 calc R U . . .
H02B H 0.176991 0.736818 0.606896 0.064 Uiso 1 1 calc R U . . .
C022 C 0.3523(3) 0.53492(15) 0.84612(14) 0.0617(9) Uani 1 1 d . . . . .
H022 H 0.326184 0.504278 0.836821 0.074 Uiso 1 1 calc R U . . .
C023 C 0.1087(3) 0.70768(19) 0.82959(17) 0.0733(12) Uani 1 1 d . . . . .
H023 H 0.094773 0.737602 0.843769 0.088 Uiso 1 1 calc R U . . .
C024 C 1.0604(3) 0.74468(18) 0.95516(15) 0.0669(10) Uani 1 1 d . . . . .
H024 H 1.097899 0.727926 0.980767 0.080 Uiso 1 1 calc R U . . .
C025 C 0.9000(3) 0.58682(16) 0.98876(15) 0.0664(10) Uani 1 1 d . . . . .
H025 H 0.846952 0.594297 1.000270 0.080 Uiso 1 1 calc R U . . .
C026 C 0.1505(3) 0.61938(17) 0.78734(14) 0.0626(9) Uani 1 1 d . . . . .
H026 H 0.165497 0.589485 0.773511 0.075 Uiso 1 1 calc R U . . .
C027 C 0.8849(3) 0.65955(14) 0.82468(14) 0.0549(8) Uani 1 1 d . . . . .
H02C H 0.882617 0.666607 0.788991 0.066 Uiso 1 1 calc R U . . .
H02D H 0.947343 0.656071 0.840188 0.066 Uiso 1 1 calc R U . . .
C028 C 0.6400(3) 0.69377(19) 0.94811(15) 0.0703(11) Uani 1 1 d . . . . .
H028 H 0.582391 0.680569 0.941505 0.084 Uiso 1 1 calc R U . . .
C029 C 0.7161(3) 0.78247(15) 0.80448(16) 0.0632(9) Uani 1 1 d . . . . .
H029 H 0.683779 0.777515 0.830633 0.076 Uiso 1 1 calc R U . . .
C02A C 0.7702(3) 0.50831(16) 0.87725(17) 0.0734(11) Uani 1 1 d . . . . .
H02E H 0.828516 0.506787 0.870614 0.088 Uiso 1 1 calc R U . . .
C02B C 0.6464(3) 0.55470(17) 0.90083(15) 0.0660(10) Uani 1 1 d . . . . .
H02F H 0.622269 0.584336 0.910304 0.079 Uiso 1 1 calc R U . . .
F02C F 0.443(2) 0.7145(9) 1.0655(13) 0.218(14) Uani 0.383(8) 1 d . . P A 1
C02D C 0.1456(3) 0.6706(2) 0.86017(17) 0.0792(14) Uani 1 1 d . . . . .
H02G H 0.157510 0.675338 0.895031 0.095 Uiso 1 1 calc R U . . .
C02E C 0.6670(3) 0.73995(19) 0.93059(16) 0.0722(11) Uani 1 1 d . . . . .
H02H H 0.630451 0.762455 0.910399 0.087 Uiso 1 1 calc R U . . .
C02F C 0.5959(3) 0.5114(2) 0.89624(19) 0.0882(16) Uani 1 1 d . . . . .
H02I H 0.537227 0.512221 0.902410 0.106 Uiso 1 1 calc R U . . .
C02H C 0.1657(3) 0.6255(2) 0.83968(15) 0.0730(12) Uani 1 1 d . . . . .
H02J H 0.189031 0.599487 0.860741 0.088 Uiso 1 1 calc R U . . .
C02I C 0.0710(3) 0.6988(2) 0.52041(18) 0.0840(13) Uani 1 1 d . . . . .
H02K H 0.109054 0.725878 0.528270 0.101 Uiso 1 1 calc R U . . .
C02J C 1.0580(3) 0.5647(2) 0.9553(2) 0.0897(15) Uani 1 1 d . . . . .
H02L H 1.111288 0.557310 0.944032 0.108 Uiso 1 1 calc R U . . .
C02K C 0.9740(4) 0.57202(19) 1.02275(17) 0.0843(14) Uani 1 1 d . . . . .
H02M H 0.970469 0.569374 1.056961 0.101 Uiso 1 1 calc R U . . .
C02L C 0.6875(3) 0.81781(17) 0.76737(19) 0.0777(13) Uani 1 1 d . . . . .
H02N H 0.636447 0.836617 0.768898 0.093 Uiso 1 1 calc R U . . .
C02M C 0.3404(3) 0.69021(18) 0.5720(2) 0.0803(13) Uani 1 1 d . . . . .
H02O H 0.323814 0.719519 0.586319 0.096 Uiso 1 1 calc R U . . .
C02N C -0.0842(3) 0.64610(19) 0.62984(19) 0.0797(13) Uani 1 1 d . . . . .
H02P H -0.061942 0.667399 0.607614 0.096 Uiso 1 1 calc R U . . .
C02O C 0.7344(4) 0.82479(19) 0.72884(19) 0.0843(14) Uani 1 1 d . . . . .
H02Q H 0.714547 0.848269 0.704003 0.101 Uiso 1 1 calc R U . . .
C02P C 0.8103(4) 0.7978(2) 0.72597(17) 0.0861(15) Uani 1 1 d . . . . .
H02R H 0.842274 0.803292 0.699755 0.103 Uiso 1 1 calc R U . . .
C02Q C 0.7181(4) 0.7671(2) 0.5905(2) 0.1044(19) Uani 1 1 d . . . . .
H02S H 0.764922 0.762815 0.619165 0.157 Uiso 1 1 calc R U . . .
H02T H 0.735726 0.791968 0.568419 0.157 Uiso 1 1 calc R U . . .
H02U H 0.707538 0.736273 0.572565 0.157 Uiso 1 1 calc R U . . .
C02R C 0.8388(3) 0.76209(19) 0.76296(15) 0.0734(11) Uani 1 1 d . . . . .
H02V H 0.889379 0.743079 0.760936 0.088 Uiso 1 1 calc R U . . .
C02S C 0.6312(4) 0.4671(2) 0.88267(19) 0.0919(17) Uani 1 1 d . . . . .
H02W H 0.596749 0.438342 0.879659 0.110 Uiso 1 1 calc R U . . .
C02T C 1.0530(4) 0.56114(19) 1.0062(2) 0.0888(16) Uani 1 1 d . . . . .
H02X H 1.103045 0.551406 1.029234 0.107 Uiso 1 1 calc R U . . .
C02U C -0.2043(3) 0.5977(2) 0.6517(2) 0.0916(16) Uani 1 1 d . . . . .
H02Y H -0.262801 0.586077 0.643752 0.110 Uiso 1 1 calc R U . . .
C02V C 0.7169(4) 0.46614(19) 0.87376(19) 0.0888(15) Uani 1 1 d . . . . .
H02Z H 0.740720 0.436134 0.865018 0.107 Uiso 1 1 calc R U . . .
C02W C 0.4460(4) 0.6468(2) 0.5318(2) 0.0890(15) Uani 1 1 d . . . . .
H02 H 0.497761 0.646457 0.517374 0.107 Uiso 1 1 calc R U . . .
C02X C 0.5943(5) 0.8287(2) 0.5878(2) 0.1040(18) Uani 1 1 d . . . . .
H1 H 0.538742 0.821181 0.566046 0.156 Uiso 1 1 calc R U . . .
H H 0.633073 0.846170 0.569000 0.156 Uiso 1 1 calc R U . . .
HA H 0.582629 0.849041 0.615423 0.156 Uiso 1 1 calc R U . . .
C02Y C 0.3304(5) 0.5445(3) 0.98288(18) 0.115(2) Uani 1 1 d . . . . .
H2 H 0.392691 0.544160 0.997830 0.173 Uiso 1 1 calc R U . . .
HB H 0.297438 0.523389 1.002051 0.173 Uiso 1 1 calc R U . . .
HC H 0.307738 0.577799 0.982971 0.173 Uiso 1 1 calc R U . . .
C02Z C -0.1714(3) 0.6285(3) 0.6184(2) 0.0971(17) Uani 1 1 d . . . . .
H3 H -0.207484 0.637470 0.588144 0.117 Uiso 1 1 calc R U . . .
C030 C 0.6016(4) 0.4526(2) 0.6122(2) 0.1004(18) Uani 1 1 d . . . . .
H03A H 0.537209 0.452631 0.605590 0.151 Uiso 1 1 calc R U . . .
H03B H 0.623286 0.420263 0.605392 0.151 Uiso 1 1 calc R U . . .
H03C H 0.623620 0.476678 0.590892 0.151 Uiso 1 1 calc R U . . .
C031 C 0.6960(4) 0.4322(2) 0.6954(2) 0.107(2) Uani 1 1 d . . . . .
H03D H 0.747534 0.450613 0.711180 0.160 Uiso 1 1 calc R U . . .
H03E H 0.714311 0.406995 0.673942 0.160 Uiso 1 1 calc R U . . .
H03F H 0.667872 0.416825 0.721049 0.160 Uiso 1 1 calc R U . . .
C032 C -0.0047(4) 0.7029(3) 0.4831(2) 0.1040(19) Uani 1 1 d . . . . .
H032 H -0.016383 0.732472 0.465248 0.125 Uiso 1 1 calc R U . . .
C033 C 0.4204(4) 0.6888(2) 0.5527(2) 0.0987(18) Uani 1 1 d . . . . .
H033 H 0.456221 0.716967 0.554186 0.118 Uiso 1 1 calc R U . . .
F034 F 0.5216(18) 0.6143(9) 1.0971(10) 0.158(9) Uani 0.383(8) 1 d . . P A 1
F036 F 0.4111(14) 0.6540(5) 1.1181(8) 0.141(6) Uani 0.383(8) 1 d . . P A 1
C038 C 0.3162(5) 0.6085(2) 0.5508(3) 0.133(3) Uani 1 1 d . . . . .
H038 H 0.281105 0.579990 0.549717 0.160 Uiso 1 1 calc R U . . .
C03A C -0.0605(4) 0.6645(3) 0.4729(2) 0.107(2) Uani 1 1 d . . . . .
H03G H -0.111569 0.668084 0.448428 0.129 Uiso 1 1 calc R U . . .
C03B C 0.2462(4) 0.8560(2) 0.8565(2) 0.0971(17) Uani 1 1 d . . . . .
H03H H 0.204158 0.852439 0.825558 0.146 Uiso 1 1 calc R U . . .
H03I H 0.238256 0.887803 0.871237 0.146 Uiso 1 1 calc R U . . .
H03J H 0.236165 0.830208 0.879657 0.146 Uiso 1 1 calc R U . . .
C03C C 0.0312(4) 0.6154(2) 0.5336(2) 0.118(2) Uani 1 1 d . . . . .
H03K H 0.042375 0.584916 0.549745 0.141 Uiso 1 1 calc R U . . .
F03D F 0.522(2) 0.6807(9) 1.0350(13) 0.244(14) Uani 0.383(8) 1 d . . P A 1
C03E C 0.3969(5) 0.6058(2) 0.5320(3) 0.130(3) Uani 1 1 d . . . . .
H03L H 0.415808 0.575969 0.519802 0.156 Uiso 1 1 calc R U . . .
C03F C 0.3920(5) 0.89655(19) 0.8478(3) 0.1061(19) Uani 1 1 d . . . . .
H03M H 0.453008 0.888530 0.861609 0.159 Uiso 1 1 calc R U . . .
H03N H 0.369947 0.920883 0.868838 0.159 Uiso 1 1 calc R U . . .
H03O H 0.389034 0.909698 0.814247 0.159 Uiso 1 1 calc R U . . .
C03G C 0.2658(5) 0.8615(3) 0.6562(2) 0.109(2) Uani 1 1 d . . . . .
H03T H 0.203723 0.871384 0.646136 0.131 Uiso 1 1 calc R U . . .
H03U H 0.300000 0.890831 0.668395 0.131 Uiso 1 1 calc R U . . .
C03H C 0.2841(5) 0.4765(2) 0.9205(2) 0.117(2) Uani 1 1 d . . . . .
H03P H 0.242512 0.476739 0.889223 0.176 Uiso 1 1 calc R U . . .
H03Q H 0.253946 0.466002 0.947450 0.176 Uiso 1 1 calc R U . . .
H03R H 0.332300 0.453969 0.917851 0.176 Uiso 1 1 calc R U . . .
C03J C -0.0452(5) 0.6211(3) 0.4969(3) 0.144(3) Uani 1 1 d . . . . .
H03S H -0.085197 0.594913 0.489185 0.172 Uiso 1 1 calc R U . . .
F03N F 0.4054(17) 0.6498(9) 1.0416(7) 0.222(6) Uani 0.383(8) 1 d . . P A 1
F9 F 0.5619(15) 0.6822(5) 1.1230(13) 0.204(12) Uani 0.383(8) 1 d . . P A 1
P2 P 0.4746(3) 0.66766(16) 1.0762(2) 0.0837(14) Uani 0.617(8) 1 d D U P A 2
F3 F 0.4371(6) 0.7227(3) 1.0786(6) 0.117(3) Uani 0.617(8) 1 d D U P A 2
F4 F 0.3790(4) 0.6444(3) 1.0679(6) 0.147(4) Uani 0.617(8) 1 d D U P A 2
F5 F 0.5143(11) 0.6130(4) 1.0766(9) 0.228(8) Uani 0.617(8) 1 d D U P A 2
F6 F 0.5710(5) 0.6905(3) 1.0781(6) 0.135(3) Uani 0.617(8) 1 d D U P A 2
F7 F 0.4661(10) 0.6662(6) 1.0170(3) 0.222(6) Uani 0.617(8) 1 d D U P A 2
F8 F 0.4837(15) 0.6690(6) 1.1341(3) 0.225(6) Uani 0.617(8) 1 d D U P A 2
Cl2 Cl 0.3748(3) 0.43592(12) 0.75219(16) 0.281(3) Uani 1 1 d D U . . .
Cl3 Cl 0.4797(2) 0.35616(18) 0.72829(16) 0.277(2) Uani 1 1 d D U . . .
C4 C 0.4676(6) 0.4016(4) 0.7731(3) 0.205(5) Uani 1 1 d D U . . .
H4A H 0.462250 0.386064 0.805097 0.246 Uiso 1 1 calc R U . . .
H4B H 0.520099 0.422948 0.778490 0.246 Uiso 1 1 calc R U . . .
P1 P 0.3248(7) 0.4478(4) 0.5161(4) 0.117(3) Uani 0.383(8) 1 d D U P A 2
F1 F 0.2403(9) 0.4365(7) 0.5388(8) 0.200(8) Uani 0.383(8) 1 d D U P A 2
F2 F 0.2605(15) 0.4612(10) 0.4675(7) 0.264(11) Uani 0.383(8) 1 d D U P A 2
F10 F 0.4118(12) 0.4621(9) 0.4968(7) 0.225(9) Uani 0.383(8) 1 d D U P A 2
F11 F 0.3763(11) 0.4170(6) 0.5611(8) 0.176(7) Uani 0.383(8) 1 d D U P A 2
F12 F 0.3525(12) 0.4891(7) 0.5570(8) 0.185(7) Uani 0.383(8) 1 d D U P A 2
F13 F 0.3249(17) 0.3979(7) 0.4874(10) 0.243(10) Uani 0.383(8) 1 d D U P A 2
P4 P 0.3240(2) 0.44475(15) 0.51961(15) 0.0658(10) Uani 0.617(8) 1 d D U P A 1
F14 F 0.3462(11) 0.4990(3) 0.5156(6) 0.245(6) Uani 0.617(8) 1 d D U P A 1
F1B F 0.4209(4) 0.4259(5) 0.5201(4) 0.165(4) Uani 0.617(8) 1 d D U P A 1
F1C F 0.2846(8) 0.3909(3) 0.5177(5) 0.176(5) Uani 0.617(8) 1 d D U P A 1
F1D F 0.2312(5) 0.4649(5) 0.5277(5) 0.180(5) Uani 0.617(8) 1 d D U P A 1
F1E F 0.3495(7) 0.4424(6) 0.5787(2) 0.178(5) Uani 0.617(8) 1 d D U P A 1
F1F F 0.3059(11) 0.4431(6) 0.4622(3) 0.211(6) Uani 0.617(8) 1 d D U P A 1
P3 P 0.50307(13) 0.95699(7) 0.70176(7) 0.1047(5) Uani 1 1 d D U . . .
F15 F 0.4046(3) 0.9633(3) 0.7104(3) 0.218(3) Uani 1 1 d D U . . .
F16 F 0.4739(7) 0.9523(4) 0.64753(19) 0.332(5) Uani 1 1 d D U . . .
F17 F 0.5998(4) 0.9480(4) 0.6999(4) 0.279(4) Uani 1 1 d D U . . .
F18 F 0.5255(5) 0.9616(3) 0.7602(2) 0.247(3) Uani 1 1 d D U . . .
F19 F 0.5149(6) 1.0125(2) 0.7027(3) 0.256(3) Uani 1 1 d D U . . .
F1A F 0.4994(6) 0.9018(2) 0.7109(4) 0.284(4) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 N00E 2.110(3) . ?
Ru01 N00F 2.107(3) . ?
Ru01 N00G 2.115(3) . ?
Ru01 N00I 2.114(3) . ?
Ru01 C00J 2.071(3) . ?
Ru01 C00K 1.984(3) . ?
Fe02 P004 2.2588(10) . ?
Fe02 P06 2.2579(10) . ?
Fe02 N00H 1.888(3) . ?
Fe02 C010 2.136(4) . ?
Fe02 C013 2.097(4) . ?
Fe02 C018 2.127(4) . ?
Fe02 C01F 2.153(4) . ?
Fe02 C01V 2.115(4) . ?
Fe03 P005 2.2094(11) . ?
Fe03 P07 2.2001(10) . ?
Fe03 N00D 1.924(3) . ?
Fe03 C01I 2.088(4) . ?
Fe03 C01M 2.062(4) . ?
Fe03 C01Z 2.109(4) . ?
Fe03 C028 2.113(4) . ?
Fe03 C02E 2.097(4) . ?
P004 C00N 1.835(4) . ?
P004 C00Q 1.823(4) . ?
P004 C01R 1.850(4) . ?
P005 C00T 1.840(3) . ?
P005 C015 1.832(4) . ?
P005 C01K 1.844(3) . ?
P06 C019 1.823(4) . ?
P06 C01J 1.823(4) . ?
P06 C021 1.837(4) . ?
P07 C00Z 1.844(4) . ?
P07 C011 1.842(3) . ?
P07 C027 1.860(4) . ?
P009 F02C 1.55(3) . ?
P009 F034 1.47(2) . ?
P009 F036 1.711(17) . ?
P009 F03D 1.439(19) . ?
P009 F03N 1.50(2) . ?
P009 F9 1.58(2) . ?
Cl0B C03G 1.715(6) . ?
Cl0C C03G 1.749(6) . ?
N00D C00J 1.152(4) . ?
N00E C00V 1.349(4) . ?
N00E C01W 1.367(4) . ?
N00F C014 1.354(4) . ?
N00F C01E 1.360(4) . ?
N00G C00W 1.356(4) . ?
N00G C01S 1.343(4) . ?
N00H C00K 1.161(4) . ?
N00I C01B 1.357(4) . ?
N00I C020 1.336(4) . ?
C00L C00M 1.389(5) . ?
C00L N00O 1.361(5) . ?
C00L C012 1.415(5) . ?
C00M H00M 0.9300 . ?
C00M C00W 1.372(5) . ?
C00N C00Y 1.376(6) . ?
C00N C02N 1.392(6) . ?
N00O C03B 1.460(6) . ?
N00O C03F 1.450(6) . ?
C00Q C017 1.397(5) . ?
C00Q C026 1.385(5) . ?
N00S C01H 1.365(5) . ?
N00S C02Q 1.440(7) . ?
N00S C02X 1.454(6) . ?
C00T C01D 1.378(6) . ?
C00T C025 1.398(5) . ?
C00U H00U 0.9300 . ?
C00U C011 1.408(5) . ?
C00U C024 1.382(5) . ?
C00V H00V 0.9300 . ?
C00V C01U 1.376(5) . ?
C00W H00W 0.9300 . ?
N00X C01T 1.350(5) . ?
N00X C030 1.467(6) . ?
N00X C031 1.447(6) . ?
C00Y H00Y 0.9300 . ?
C00Y C01Y 1.399(5) . ?
C00Z C029 1.378(6) . ?
C00Z C02R 1.388(5) . ?
C010 H010 0.9300 . ?
C010 C01F 1.408(7) . ?
C010 C01V 1.383(6) . ?
C011 C01G 1.387(5) . ?
C012 H012 0.9300 . ?
C012 C01S 1.367(5) . ?
C013 H013 0.9300 . ?
C013 C018 1.403(6) . ?
C013 C01V 1.409(6) . ?
C014 H014 0.9300 . ?
C014 C01C 1.361(5) . ?
C015 C02A 1.390(6) . ?
C015 C02B 1.406(6) . ?
C016 C01L 1.410(5) . ?
C016 N01N 1.365(5) . ?
C016 C022 1.403(5) . ?
C017 H017 0.9300 . ?
C017 C023 1.397(6) . ?
C018 H018 0.9300 . ?
C018 C01F 1.418(6) . ?
C019 C02M 1.346(6) . ?
C019 C038 1.347(6) . ?
C01A H01A 0.9300 . ?
C01A C01H 1.424(6) . ?
C01A C01W 1.357(5) . ?
C01B H01B 0.9300 . ?
C01B C01L 1.371(5) . ?
C01C H01C 0.9300 . ?
C01C C01T 1.413(5) . ?
C01D H01D 0.9300 . ?
C01D C02J 1.383(6) . ?
C01E H01E 0.9300 . ?
C01E C01Q 1.363(5) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01O 1.378(5) . ?
C01H C01U 1.388(6) . ?
C01I H01I 0.9300 . ?
C01I C01M 1.401(7) . ?
C01I C02E 1.403(6) . ?
C01J C02I 1.405(6) . ?
C01J C03C 1.359(6) . ?
C01K H01H 0.9700 . ?
C01K H01J 0.9700 . ?
C01K C027 1.536(5) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01Z 1.412(6) . ?
N01N C02Y 1.450(6) . ?
N01N C03H 1.463(7) . ?
C01O H01O 0.9300 . ?
C01O C01X 1.375(7) . ?
C01Q H01Q 0.9300 . ?
C01Q C01T 1.414(5) . ?
C01R H01K 0.9700 . ?
C01R H01N 0.9700 . ?
C01R C021 1.533(5) . ?
C01S H01S 0.9300 . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01X C024 1.378(7) . ?
C01Y H01Y 0.9300 . ?
C01Y C02U 1.365(7) . ?
C01Z H01Z 0.9300 . ?
C01Z C028 1.390(6) . ?
C020 H020 0.9300 . ?
C020 C022 1.379(5) . ?
C021 H02A 0.9700 . ?
C021 H02B 0.9700 . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C023 C02D 1.350(7) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C025 C02K 1.377(6) . ?
C026 H026 0.9300 . ?
C026 C02H 1.392(5) . ?
C027 H02C 0.9700 . ?
C027 H02D 0.9700 . ?
C028 H028 0.9300 . ?
C028 C02E 1.413(7) . ?
C029 H029 0.9300 . ?
C029 C02L 1.392(6) . ?
C02A H02E 0.9300 . ?
C02A C02V 1.386(6) . ?
C02B H02F 0.9300 . ?
C02B C02F 1.388(6) . ?
C02D H02G 0.9300 . ?
C02D C02H 1.388(7) . ?
C02E H02H 0.9300 . ?
C02F H02I 0.9300 . ?
C02F C02S 1.379(8) . ?
C02H H02J 0.9300 . ?
C02I H02K 0.9300 . ?
C02I C032 1.392(7) . ?
C02J H02L 0.9300 . ?
C02J C02T 1.381(8) . ?
C02K H02M 0.9300 . ?
C02K C02T 1.375(8) . ?
C02L H02N 0.9300 . ?
C02L C02O 1.361(7) . ?
C02M H02O 0.9300 . ?
C02M C033 1.395(6) . ?
C02N H02P 0.9300 . ?
C02N C02Z 1.386(7) . ?
C02O H02Q 0.9300 . ?
C02O C02P 1.371(8) . ?
C02P H02R 0.9300 . ?
C02P C02R 1.396(6) . ?
C02Q H02S 0.9600 . ?
C02Q H02T 0.9600 . ?
C02Q H02U 0.9600 . ?
C02R H02V 0.9300 . ?
C02S H02W 0.9300 . ?
C02S C02V 1.359(8) . ?
C02T H02X 0.9300 . ?
C02U H02Y 0.9300 . ?
C02U C02Z 1.372(8) . ?
C02V H02Z 0.9300 . ?
C02W H02 0.9300 . ?
C02W C033 1.346(8) . ?
C02W C03E 1.331(8) . ?
C02X H1 0.9600 . ?
C02X H 0.9600 . ?
C02X HA 0.9600 . ?
C02Y H2 0.9600 . ?
C02Y HB 0.9600 . ?
C02Y HC 0.9600 . ?
C02Z H3 0.9300 . ?
C030 H03A 0.9600 . ?
C030 H03B 0.9600 . ?
C030 H03C 0.9600 . ?
C031 H03D 0.9600 . ?
C031 H03E 0.9600 . ?
C031 H03F 0.9600 . ?
C032 H032 0.9300 . ?
C032 C03A 1.333(9) . ?
C033 H033 0.9300 . ?
C038 H038 0.9300 . ?
C038 C03E 1.400(7) . ?
C03A H03G 0.9300 . ?
C03A C03J 1.334(9) . ?
C03B H03H 0.9600 . ?
C03B H03I 0.9600 . ?
C03B H03J 0.9600 . ?
C03C H03K 0.9300 . ?
C03C C03J 1.393(7) . ?
C03E H03L 0.9300 . ?
C03F H03M 0.9600 . ?
C03F H03N 0.9600 . ?
C03F H03O 0.9600 . ?
C03G H03T 0.9700 . ?
C03G H03U 0.9700 . ?
C03H H03P 0.9600 . ?
C03H H03Q 0.9600 . ?
C03H H03R 0.9600 . ?
C03J H03S 0.9300 . ?
P2 F3 1.591(9) . ?
P2 F4 1.557(7) . ?
P2 F5 1.589(9) . ?
P2 F6 1.575(7) . ?
P2 F7 1.568(9) . ?
P2 F8 1.535(9) . ?
Cl2 C4 1.695(7) . ?
Cl3 C4 1.746(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
P1 F1 1.536(10) . ?
P1 F2 1.533(11) . ?
P1 F10 1.543(10) . ?
P1 F11 1.559(10) . ?
P1 F12 1.567(10) . ?
P1 F13 1.549(11) . ?
P4 F14 1.506(7) . ?
P4 F1B 1.549(6) . ?
P4 F1C 1.566(7) . ?
P4 F1D 1.554(7) . ?
P4 F1E 1.567(7) . ?
P4 F1F 1.517(7) . ?
P3 F15 1.555(5) . ?
P3 F16 1.451(5) . ?
P3 F17 1.493(6) . ?
P3 F18 1.551(6) . ?
P3 F19 1.504(5) . ?
P3 F1A 1.509(6) . ?

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
N00E Ru01 N00G 89.00(11) . . ?
N00E Ru01 N00I 177.32(10) . . ?
N00F Ru01 N00E 88.44(11) . . ?
N00F Ru01 N00G 177.18(11) . . ?
N00F Ru01 N00I 91.52(11) . . ?
N00I Ru01 N00G 90.98(11) . . ?
C00J Ru01 N00E 89.54(11) . . ?
C00J Ru01 N00F 91.69(11) . . ?
C00J Ru01 N00G 87.12(12) . . ?
C00J Ru01 N00I 87.79(12) . . ?
C00K Ru01 N00E 95.04(12) . . ?
C00K Ru01 N00F 88.45(12) . . ?
C00K Ru01 N00G 92.94(12) . . ?
C00K Ru01 N00I 87.63(12) . . ?
C00K Ru01 C00J 175.43(13) . . ?
P06 Fe02 P004 83.10(4) . . ?
N00H Fe02 P004 92.71(8) . . ?
N00H Fe02 P06 88.52(9) . . ?
N00H Fe02 C010 95.03(14) . . ?
N00H Fe02 C013 159.61(15) . . ?
N00H Fe02 C018 133.40(14) . . ?
N00H Fe02 C01F 99.20(14) . . ?
N00H Fe02 C01V 123.77(16) . . ?
C010 Fe02 P004 122.01(14) . . ?
C010 Fe02 P06 154.31(14) . . ?
C010 Fe02 C01F 38.33(18) . . ?
C013 Fe02 P004 98.62(12) . . ?
C013 Fe02 P06 109.56(13) . . ?
C013 Fe02 C010 64.58(17) . . ?
C013 Fe02 C018 38.80(15) . . ?
C013 Fe02 C01F 64.87(16) . . ?
C013 Fe02 C01V 39.07(17) . . ?
C018 Fe02 P004 133.87(12) . . ?
C018 Fe02 P06 94.91(12) . . ?
C018 Fe02 C010 64.44(17) . . ?
C018 Fe02 C01F 38.68(17) . . ?
C01F Fe02 P004 157.54(13) . . ?
C01F Fe02 P06 115.98(15) . . ?
C01V Fe02 P004 93.24(13) . . ?
C01V Fe02 P06 147.68(14) . . ?
C01V Fe02 C010 37.98(17) . . ?
C01V Fe02 C018 64.83(16) . . ?
C01V Fe02 C01F 64.31(18) . . ?
P07 Fe03 P005 85.74(4) . . ?
N00D Fe03 P005 88.59(9) . . ?
N00D Fe03 P07 91.92(8) . . ?
N00D Fe03 C01I 131.35(16) . . ?
N00D Fe03 C01M 157.21(14) . . ?
N00D Fe03 C01Z 121.26(14) . . ?
N00D Fe03 C028 91.41(14) . . ?
N00D Fe03 C02E 96.05(15) . . ?
C01I Fe03 P005 140.06(14) . . ?
C01I Fe03 P07 91.38(12) . . ?
C01I Fe03 C01Z 65.59(18) . . ?
C01I Fe03 C028 65.59(17) . . ?
C01I Fe03 C02E 39.16(18) . . ?
C01M Fe03 P005 104.15(15) . . ?
C01M Fe03 P07 107.60(12) . . ?
C01M Fe03 C01I 39.44(18) . . ?
C01M Fe03 C01Z 39.54(16) . . ?
C01M Fe03 C028 65.82(16) . . ?
C01M Fe03 C02E 66.08(18) . . ?
C01Z Fe03 P005 96.78(14) . . ?
C01Z Fe03 P07 146.72(12) . . ?
C01Z Fe03 C028 38.44(17) . . ?
C028 Fe03 P005 122.73(15) . . ?
C028 Fe03 P07 151.41(15) . . ?
C02E Fe03 P005 161.22(14) . . ?
C02E Fe03 P07 112.19(14) . . ?
C02E Fe03 C01Z 65.28(19) . . ?
C02E Fe03 C028 39.22(18) . . ?
C00N P004 Fe02 116.38(12) . . ?
C00N P004 C01R 106.90(18) . . ?
C00Q P004 Fe02 112.83(12) . . ?
C00Q P004 C00N 103.84(16) . . ?
C00Q P004 C01R 106.51(18) . . ?
C01R P004 Fe02 109.73(12) . . ?
C00T P005 Fe03 120.50(12) . . ?
C00T P005 C01K 104.72(17) . . ?
C015 P005 Fe03 120.55(14) . . ?
C015 P005 C00T 101.22(16) . . ?
C015 P005 C01K 101.86(16) . . ?
C01K P005 Fe03 105.58(12) . . ?
C019 P06 Fe02 114.05(12) . . ?
C019 P06 C021 106.37(16) . . ?
C01J P06 Fe02 119.62(13) . . ?
C01J P06 C019 107.80(17) . . ?
C01J P06 C021 104.06(18) . . ?
C021 P06 Fe02 103.57(12) . . ?
C00Z P07 Fe03 119.71(12) . . ?
C00Z P07 C027 104.71(18) . . ?
C011 P07 Fe03 115.13(11) . . ?
C011 P07 C00Z 101.61(16) . . ?
C011 P07 C027 103.63(16) . . ?
C027 P07 Fe03 110.37(12) . . ?
F02C P009 F036 87.5(15) . . ?
F02C P009 F9 96.6(16) . . ?
F034 P009 F02C 171.5(19) . . ?
F034 P009 F036 84.1(13) . . ?
F034 P009 F03N 102.1(18) . . ?
F034 P009 F9 82.6(15) . . ?
F03D P009 F02C 74.4(17) . . ?
F03D P009 F034 114.2(17) . . ?
F03D P009 F036 157.9(18) . . ?
F03D P009 F03N 85.1(19) . . ?
F03D P009 F9 101.3(17) . . ?
F03N P009 F02C 77.5(17) . . ?
F03N P009 F036 78.7(11) . . ?
F03N P009 F9 169.9(19) . . ?
F9 P009 F036 93.0(16) . . ?
C00J N00D Fe03 171.9(3) . . ?
C00V N00E Ru01 123.4(2) . . ?
C00V N00E C01W 115.0(3) . . ?
C01W N00E Ru01 121.5(2) . . ?
C014 N00F Ru01 123.3(2) . . ?
C014 N00F C01E 114.6(3) . . ?
C01E N00F Ru01 121.9(2) . . ?
C00W N00G Ru01 121.2(2) . . ?
C01S N00G Ru01 123.8(2) . . ?
C01S N00G C00W 114.9(3) . . ?
C00K N00H Fe02 171.2(3) . . ?
C01B N00I Ru01 122.5(2) . . ?
C020 N00I Ru01 122.9(2) . . ?
C020 N00I C01B 114.6(3) . . ?
N00D C00J Ru01 172.6(3) . . ?
N00H C00K Ru01 171.9(3) . . ?
C00M C00L C012 115.1(3) . . ?
N00O C00L C00M 122.9(3) . . ?
N00O C00L C012 122.0(3) . . ?
C00L C00M H00M 119.8 . . ?
C00W C00M C00L 120.4(3) . . ?
C00W C00M H00M 119.8 . . ?
C00Y C00N P004 119.4(3) . . ?
C00Y C00N C02N 119.8(4) . . ?
C02N C00N P004 120.5(3) . . ?
C00L N00O C03B 120.1(4) . . ?
C00L N00O C03F 120.7(4) . . ?
C03F N00O C03B 119.0(4) . . ?
C017 C00Q P004 120.8(3) . . ?
C026 C00Q P004 120.4(3) . . ?
C026 C00Q C017 118.8(4) . . ?
C01H N00S C02Q 120.5(4) . . ?
C01H N00S C02X 120.6(4) . . ?
C02Q N00S C02X 118.9(4) . . ?
C01D C00T P005 123.6(3) . . ?
C01D C00T C025 118.2(3) . . ?
C025 C00T P005 118.2(3) . . ?
C011 C00U H00U 120.1 . . ?
C024 C00U H00U 120.1 . . ?
C024 C00U C011 119.7(4) . . ?
N00E C00V H00V 118.0 . . ?
N00E C00V C01U 124.0(3) . . ?
C01U C00V H00V 118.0 . . ?
N00G C00W C00M 124.6(3) . . ?
N00G C00W H00W 117.7 . . ?
C00M C00W H00W 117.7 . . ?
C01T N00X C030 120.7(4) . . ?
C01T N00X C031 121.0(4) . . ?
C031 N00X C030 118.0(4) . . ?
C00N C00Y H00Y 119.9 . . ?
C00N C00Y C01Y 120.2(4) . . ?
C01Y C00Y H00Y 119.9 . . ?
C029 C00Z P07 119.4(3) . . ?
C029 C00Z C02R 119.0(4) . . ?
C02R C00Z P07 121.6(3) . . ?
Fe02 C010 H010 124.4 . . ?
C01F C010 Fe02 71.5(2) . . ?
C01F C010 H010 125.5 . . ?
C01V C010 Fe02 70.2(2) . . ?
C01V C010 H010 125.5 . . ?
C01V C010 C01F 108.9(4) . . ?
C00U C011 P07 117.3(3) . . ?
C01G C011 P07 123.9(3) . . ?
C01G C011 C00U 118.8(3) . . ?
C00L C012 H012 119.7 . . ?
C01S C012 C00L 120.6(3) . . ?
C01S C012 H012 119.7 . . ?
Fe02 C013 H013 122.7 . . ?
C018 C013 Fe02 71.8(2) . . ?
C018 C013 H013 126.0 . . ?
C018 C013 C01V 107.9(4) . . ?
C01V C013 Fe02 71.2(2) . . ?
C01V C013 H013 126.0 . . ?
N00F C014 H014 117.8 . . ?
N00F C014 C01C 124.5(3) . . ?
C01C C014 H014 117.8 . . ?
C02A C015 P005 119.9(3) . . ?
C02A C015 C02B 120.1(4) . . ?
C02B C015 P005 120.0(3) . . ?
N01N C016 C01L 122.4(4) . . ?
N01N C016 C022 122.0(4) . . ?
C022 C016 C01L 115.6(3) . . ?
C00Q C017 H017 120.2 . . ?
C023 C017 C00Q 119.5(4) . . ?
C023 C017 H017 120.2 . . ?
Fe02 C018 H018 124.5 . . ?
C013 C018 Fe02 69.4(2) . . ?
C013 C018 H018 126.1 . . ?
C013 C018 C01F 107.8(4) . . ?
C01F C018 Fe02 71.6(2) . . ?
C01F C018 H018 126.1 . . ?
C02M C019 P06 122.6(3) . . ?
C02M C019 C038 116.2(4) . . ?
C038 C019 P06 121.0(3) . . ?
C01H C01A H01A 119.8 . . ?
C01W C01A H01A 119.8 . . ?
C01W C01A C01H 120.3(4) . . ?
N00I C01B H01B 117.5 . . ?
N00I C01B C01L 124.9(3) . . ?
C01L C01B H01B 117.5 . . ?
C014 C01C H01C 119.4 . . ?
C014 C01C C01T 121.2(3) . . ?
C01T C01C H01C 119.4 . . ?
C00T C01D H01D 119.4 . . ?
C00T C01D C02J 121.2(4) . . ?
C02J C01D H01D 119.4 . . ?
N00F C01E H01E 117.6 . . ?
N00F C01E C01Q 124.8(3) . . ?
C01Q C01E H01E 117.6 . . ?
Fe02 C01F H01F 125.3 . . ?
C010 C01F Fe02 70.2(2) . . ?
C010 C01F C018 107.1(4) . . ?
C010 C01F H01F 126.4 . . ?
C018 C01F Fe02 69.7(2) . . ?
C018 C01F H01F 126.4 . . ?
C011 C01G H01G 119.7 . . ?
C01O C01G C011 120.7(4) . . ?
C01O C01G H01G 119.7 . . ?
N00S C01H C01A 121.9(4) . . ?
N00S C01H C01U 123.1(4) . . ?
C01U C01H C01A 115.0(4) . . ?
Fe03 C01I H01I 125.5 . . ?
C01M C01I Fe03 69.3(2) . . ?
C01M C01I H01I 126.0 . . ?
C01M C01I C02E 108.0(4) . . ?
C02E C01I Fe03 70.8(2) . . ?
C02E C01I H01I 126.0 . . ?
C02I C01J P06 119.0(3) . . ?
C03C C01J P06 123.0(3) . . ?
C03C C01J C02I 117.8(4) . . ?
P005 C01K H01H 109.9 . . ?
P005 C01K H01J 109.9 . . ?
H01H C01K H01J 108.3 . . ?
C027 C01K P005 109.1(2) . . ?
C027 C01K H01H 109.9 . . ?
C027 C01K H01J 109.9 . . ?
C016 C01L H01L 120.1 . . ?
C01B C01L C016 119.8(3) . . ?
C01B C01L H01L 120.1 . . ?
Fe03 C01M H01M 122.3 . . ?
C01I C01M Fe03 71.3(2) . . ?
C01I C01M H01M 126.1 . . ?
C01I C01M C01Z 107.9(4) . . ?
C01Z C01M Fe03 72.0(2) . . ?
C01Z C01M H01M 126.1 . . ?
C016 N01N C02Y 120.3(4) . . ?
C016 N01N C03H 121.0(4) . . ?
C02Y N01N C03H 118.0(4) . . ?
C01G C01O H01O 119.9 . . ?
C01X C01O C01G 120.2(4) . . ?
C01X C01O H01O 119.9 . . ?
C01E C01Q H01Q 119.8 . . ?
C01E C01Q C01T 120.5(3) . . ?
C01T C01Q H01Q 119.8 . . ?
P004 C01R H01K 109.7 . . ?
P004 C01R H01N 109.7 . . ?
H01K C01R H01N 108.2 . . ?
C021 C01R P004 110.0(2) . . ?
C021 C01R H01K 109.7 . . ?
C021 C01R H01N 109.7 . . ?
N00G C01S C012 124.3(3) . . ?
N00G C01S H01S 117.8 . . ?
C012 C01S H01S 117.8 . . ?
N00X C01T C01C 123.3(4) . . ?
N00X C01T C01Q 122.2(4) . . ?
C01C C01T C01Q 114.4(3) . . ?
C00V C01U C01H 121.2(4) . . ?
C00V C01U H01U 119.4 . . ?
C01H C01U H01U 119.4 . . ?
Fe02 C01V H01V 124.1 . . ?
C010 C01V Fe02 71.8(2) . . ?
C010 C01V C013 108.2(4) . . ?
C010 C01V H01V 125.9 . . ?
C013 C01V Fe02 69.8(2) . . ?
C013 C01V H01V 125.9 . . ?
N00E C01W H01W 117.8 . . ?
C01A C01W N00E 124.4(3) . . ?
C01A C01W H01W 117.8 . . ?
C01O C01X H01X 119.9 . . ?
C01O C01X C024 120.2(4) . . ?
C024 C01X H01X 119.9 . . ?
C00Y C01Y H01Y 120.4 . . ?
C02U C01Y C00Y 119.1(5) . . ?
C02U C01Y H01Y 120.4 . . ?
Fe03 C01Z H01Z 126.3 . . ?
C01M C01Z Fe03 68.4(2) . . ?
C01M C01Z H01Z 125.9 . . ?
C028 C01Z Fe03 70.9(2) . . ?
C028 C01Z C01M 108.2(4) . . ?
C028 C01Z H01Z 125.9 . . ?
N00I C020 H020 117.4 . . ?
N00I C020 C022 125.3(3) . . ?
C022 C020 H020 117.4 . . ?
P06 C021 H02A 110.1 . . ?
P06 C021 H02B 110.1 . . ?
C01R C021 P06 107.9(2) . . ?
C01R C021 H02A 110.1 . . ?
C01R C021 H02B 110.1 . . ?
H02A C021 H02B 108.4 . . ?
C016 C022 H022 120.1 . . ?
C020 C022 C016 119.8(4) . . ?
C020 C022 H022 120.1 . . ?
C017 C023 H023 119.4 . . ?
C02D C023 C017 121.2(4) . . ?
C02D C023 H023 119.4 . . ?
C00U C024 H024 119.8 . . ?
C01X C024 C00U 120.4(4) . . ?
C01X C024 H024 119.8 . . ?
C00T C025 H025 119.6 . . ?
C02K C025 C00T 120.8(5) . . ?
C02K C025 H025 119.6 . . ?
C00Q C026 H026 119.6 . . ?
C00Q C026 C02H 120.9(4) . . ?
C02H C026 H026 119.6 . . ?
P07 C027 H02C 109.6 . . ?
P07 C027 H02D 109.6 . . ?
C01K C027 P07 110.1(2) . . ?
C01K C027 H02C 109.6 . . ?
C01K C027 H02D 109.6 . . ?
H02C C027 H02D 108.2 . . ?
Fe03 C028 H028 125.2 . . ?
C01Z C028 Fe03 70.6(2) . . ?
C01Z C028 H028 126.0 . . ?
C01Z C028 C02E 108.1(4) . . ?
C02E C028 Fe03 69.8(2) . . ?
C02E C028 H028 126.0 . . ?
C00Z C029 H029 119.8 . . ?
C00Z C029 C02L 120.4(4) . . ?
C02L C029 H029 119.8 . . ?
C015 C02A H02E 120.7 . . ?
C02V C02A C015 118.6(5) . . ?
C02V C02A H02E 120.7 . . ?
C015 C02B H02F 120.6 . . ?
C02F C02B C015 118.8(5) . . ?
C02F C02B H02F 120.6 . . ?
C023 C02D H02G 119.9 . . ?
C023 C02D C02H 120.2(4) . . ?
C02H C02D H02G 119.9 . . ?
Fe03 C02E H02H 124.5 . . ?
C01I C02E Fe03 70.0(2) . . ?
C01I C02E C028 107.8(4) . . ?
C01I C02E H02H 126.1 . . ?
C028 C02E Fe03 71.0(2) . . ?
C028 C02E H02H 126.1 . . ?
C02B C02F H02I 119.4 . . ?
C02S C02F C02B 121.1(5) . . ?
C02S C02F H02I 119.4 . . ?
C026 C02H H02J 120.3 . . ?
C02D C02H C026 119.4(5) . . ?
C02D C02H H02J 120.3 . . ?
C01J C02I H02K 120.2 . . ?
C032 C02I C01J 119.5(5) . . ?
C032 C02I H02K 120.2 . . ?
C01D C02J H02L 120.1 . . ?
C02T C02J C01D 119.8(5) . . ?
C02T C02J H02L 120.1 . . ?
C025 C02K H02M 119.9 . . ?
C02T C02K C025 120.1(5) . . ?
C02T C02K H02M 119.9 . . ?
C029 C02L H02N 120.1 . . ?
C02O C02L C029 119.8(5) . . ?
C02O C02L H02N 120.1 . . ?
C019 C02M H02O 119.3 . . ?
C019 C02M C033 121.5(5) . . ?
C033 C02M H02O 119.3 . . ?
C00N C02N H02P 120.2 . . ?
C02Z C02N C00N 119.6(5) . . ?
C02Z C02N H02P 120.2 . . ?
C02L C02O H02Q 119.4 . . ?
C02L C02O C02P 121.2(4) . . ?
C02P C02O H02Q 119.4 . . ?
C02O C02P H02R 120.5 . . ?
C02O C02P C02R 119.1(5) . . ?
C02R C02P H02R 120.5 . . ?
N00S C02Q H02S 109.5 . . ?
N00S C02Q H02T 109.5 . . ?
N00S C02Q H02U 109.5 . . ?
H02S C02Q H02T 109.5 . . ?
H02S C02Q H02U 109.5 . . ?
H02T C02Q H02U 109.5 . . ?
C00Z C02R C02P 120.5(5) . . ?
C00Z C02R H02V 119.8 . . ?
C02P C02R H02V 119.8 . . ?
C02F C02S H02W 120.4 . . ?
C02V C02S C02F 119.2(5) . . ?
C02V C02S H02W 120.4 . . ?
C02J C02T H02X 120.0 . . ?
C02K C02T C02J 119.9(4) . . ?
C02K C02T H02X 120.0 . . ?
C01Y C02U H02Y 119.3 . . ?
C01Y C02U C02Z 121.3(4) . . ?
C02Z C02U H02Y 119.3 . . ?
C02A C02V H02Z 118.9 . . ?
C02S C02V C02A 122.2(5) . . ?
C02S C02V H02Z 118.9 . . ?
C033 C02W H02 120.2 . . ?
C03E C02W H02 120.2 . . ?
C03E C02W C033 119.6(5) . . ?
N00S C02X H1 109.5 . . ?
N00S C02X H 109.5 . . ?
N00S C02X HA 109.5 . . ?
H1 C02X H 109.5 . . ?
H1 C02X HA 109.5 . . ?
H C02X HA 109.5 . . ?
N01N C02Y H2 109.5 . . ?
N01N C02Y HB 109.5 . . ?
N01N C02Y HC 109.5 . . ?
H2 C02Y HB 109.5 . . ?
H2 C02Y HC 109.5 . . ?
HB C02Y HC 109.5 . . ?
C02N C02Z H3 120.0 . . ?
C02U C02Z C02N 119.9(5) . . ?
C02U C02Z H3 120.0 . . ?
N00X C030 H03A 109.5 . . ?
N00X C030 H03B 109.5 . . ?
N00X C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
N00X C031 H03D 109.5 . . ?
N00X C031 H03E 109.5 . . ?
N00X C031 H03F 109.5 . . ?
H03D C031 H03E 109.5 . . ?
H03D C031 H03F 109.5 . . ?
H03E C031 H03F 109.5 . . ?
C02I C032 H032 119.9 . . ?
C03A C032 C02I 120.1(6) . . ?
C03A C032 H032 119.9 . . ?
C02M C033 H033 119.8 . . ?
C02W C033 C02M 120.5(5) . . ?
C02W C033 H033 119.8 . . ?
C019 C038 H038 118.3 . . ?
C019 C038 C03E 123.4(5) . . ?
C03E C038 H038 118.3 . . ?
C032 C03A H03G 119.1 . . ?
C032 C03A C03J 121.8(5) . . ?
C03J C03A H03G 119.1 . . ?
N00O C03B H03H 109.5 . . ?
N00O C03B H03I 109.5 . . ?
N00O C03B H03J 109.5 . . ?
H03H C03B H03I 109.5 . . ?
H03H C03B H03J 109.5 . . ?
H03I C03B H03J 109.5 . . ?
C01J C03C H03K 119.4 . . ?
C01J C03C C03J 121.2(6) . . ?
C03J C03C H03K 119.4 . . ?
C02W C03E C038 118.7(5) . . ?
C02W C03E H03L 120.6 . . ?
C038 C03E H03L 120.6 . . ?
N00O C03F H03M 109.5 . . ?
N00O C03F H03N 109.5 . . ?
N00O C03F H03O 109.5 . . ?
H03M C03F H03N 109.5 . . ?
H03M C03F H03O 109.5 . . ?
H03N C03F H03O 109.5 . . ?
Cl0B C03G Cl0C 112.6(4) . . ?
Cl0B C03G H03T 109.1 . . ?
Cl0B C03G H03U 109.1 . . ?
Cl0C C03G H03T 109.1 . . ?
Cl0C C03G H03U 109.1 . . ?
H03T C03G H03U 107.8 . . ?
N01N C03H H03P 109.5 . . ?
N01N C03H H03Q 109.5 . . ?
N01N C03H H03R 109.5 . . ?
H03P C03H H03Q 109.5 . . ?
H03P C03H H03R 109.5 . . ?
H03Q C03H H03R 109.5 . . ?
C03A C03J C03C 119.5(6) . . ?
C03A C03J H03S 120.2 . . ?
C03C C03J H03S 120.2 . . ?
F4 P2 F3 92.9(5) . . ?
F4 P2 F5 88.2(7) . . ?
F4 P2 F6 173.7(8) . . ?
F4 P2 F7 86.0(7) . . ?
F5 P2 F3 177.2(10) . . ?
F6 P2 F3 88.3(5) . . ?
F6 P2 F5 90.9(7) . . ?
F7 P2 F3 95.5(8) . . ?
F7 P2 F5 87.1(9) . . ?
F7 P2 F6 87.7(6) . . ?
F8 P2 F3 84.8(7) . . ?
F8 P2 F4 94.3(8) . . ?
F8 P2 F5 92.6(9) . . ?
F8 P2 F6 91.9(8) . . ?
F8 P2 F7 179.5(10) . . ?
Cl2 C4 Cl3 109.3(4) . . ?
Cl2 C4 H4A 109.8 . . ?
Cl2 C4 H4B 109.8 . . ?
Cl3 C4 H4A 109.8 . . ?
Cl3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
F1 P1 F10 175.4(12) . . ?
F1 P1 F11 85.9(9) . . ?
F1 P1 F12 90.4(10) . . ?
F1 P1 F13 95.5(11) . . ?
F2 P1 F1 86.1(11) . . ?
F2 P1 F10 96.4(11) . . ?
F2 P1 F11 161.0(15) . . ?
F2 P1 F12 119.0(16) . . ?
F2 P1 F13 80.5(14) . . ?
F10 P1 F11 92.8(10) . . ?
F10 P1 F12 85.1(9) . . ?
F10 P1 F13 88.7(11) . . ?
F11 P1 F12 78.3(11) . . ?
F13 P1 F11 83.1(14) . . ?
F13 P1 F12 160.0(15) . . ?
F14 P4 F1B 95.4(7) . . ?
F14 P4 F1C 169.8(8) . . ?
F14 P4 F1D 83.6(7) . . ?
F14 P4 F1E 95.2(7) . . ?
F14 P4 F1F 87.7(8) . . ?
F1B P4 F1C 93.0(6) . . ?
F1B P4 F1D 171.5(6) . . ?
F1B P4 F1E 84.7(5) . . ?
F1C P4 F1E 91.3(7) . . ?
F1D P4 F1C 88.9(6) . . ?
F1D P4 F1E 87.0(6) . . ?
F1F P4 F1B 90.4(7) . . ?
F1F P4 F1C 86.5(7) . . ?
F1F P4 F1D 97.9(7) . . ?
F1F P4 F1E 174.5(8) . . ?
F16 P3 F15 91.3(5) . . ?
F16 P3 F17 94.9(5) . . ?
F16 P3 F18 175.0(6) . . ?
F16 P3 F19 96.7(5) . . ?
F16 P3 F1A 93.6(6) . . ?
F17 P3 F15 172.8(5) . . ?
F17 P3 F18 89.9(5) . . ?
F17 P3 F19 92.7(5) . . ?
F17 P3 F1A 84.7(5) . . ?
F18 P3 F15 83.8(4) . . ?
F19 P3 F15 90.2(4) . . ?
F19 P3 F18 84.2(5) . . ?
F19 P3 F1A 169.5(6) . . ?
F1A P3 F15 91.2(4) . . ?
F1A P3 F18 85.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N00E C00V C01U 175.2(3) . . . . ?
Ru01 N00E C01W C01A -176.9(3) . . . . ?
Ru01 N00F C014 C01C -174.8(3) . . . . ?
Ru01 N00F C01E C01Q 175.4(3) . . . . ?
Ru01 N00G C00W C00M 177.5(3) . . . . ?
Ru01 N00G C01S C012 -178.3(3) . . . . ?
Ru01 N00I C01B C01L 176.8(3) . . . . ?
Ru01 N00I C020 C022 -176.6(3) . . . . ?
Fe02 P004 C00N C00Y 84.9(3) . . . . ?
Fe02 P004 C00N C02N -88.8(4) . . . . ?
Fe02 P004 C00Q C017 152.8(2) . . . . ?
Fe02 P004 C00Q C026 -29.9(3) . . . . ?
Fe02 P004 C01R C021 -10.4(3) . . . . ?
Fe02 P06 C019 C02M -119.5(4) . . . . ?
Fe02 P06 C019 C038 55.4(5) . . . . ?
Fe02 P06 C01J C02I 153.9(3) . . . . ?
Fe02 P06 C01J C03C -20.7(6) . . . . ?
Fe02 P06 C021 C01R -55.2(3) . . . . ?
Fe02 C010 C01F C018 -60.2(3) . . . . ?
Fe02 C010 C01V C013 60.6(3) . . . . ?
Fe02 C013 C018 C01F 61.7(3) . . . . ?
Fe02 C013 C01V C010 -61.9(3) . . . . ?
Fe02 C018 C01F C010 60.5(3) . . . . ?
Fe03 P005 C00T C01D -120.1(3) . . . . ?
Fe03 P005 C00T C025 61.1(3) . . . . ?
Fe03 P005 C015 C02A 169.6(3) . . . . ?
Fe03 P005 C015 C02B -8.5(3) . . . . ?
Fe03 P005 C01K C027 48.0(3) . . . . ?
Fe03 P07 C00Z C029 23.5(4) . . . . ?
Fe03 P07 C00Z C02R -160.3(3) . . . . ?
Fe03 P07 C011 C00U 58.1(3) . . . . ?
Fe03 P07 C011 C01G -120.7(3) . . . . ?
Fe03 P07 C027 C01K 12.6(3) . . . . ?
Fe03 C01I C01M C01Z -63.1(3) . . . . ?
Fe03 C01I C02E C028 61.3(3) . . . . ?
Fe03 C01M C01Z C028 -60.0(3) . . . . ?
Fe03 C01Z C028 C02E -60.0(3) . . . . ?
Fe03 C028 C02E C01I -60.7(3) . . . . ?
P004 C00N C00Y C01Y -172.9(3) . . . . ?
P004 C00N C02N C02Z 172.2(4) . . . . ?
P004 C00Q C017 C023 178.6(3) . . . . ?
P004 C00Q C026 C02H -177.3(3) . . . . ?
P004 C01R C021 P06 41.3(3) . . . . ?
P005 C00T C01D C02J -179.5(4) . . . . ?
P005 C00T C025 C02K 179.1(3) . . . . ?
P005 C015 C02A C02V -178.1(3) . . . . ?
P005 C015 C02B C02F 177.5(3) . . . . ?
P005 C01K C027 P07 -37.9(3) . . . . ?
P06 C019 C02M C033 177.2(4) . . . . ?
P06 C019 C038 C03E -176.2(7) . . . . ?
P06 C01J C02I C032 -175.7(4) . . . . ?
P06 C01J C03C C03J 173.9(6) . . . . ?
P07 C00Z C029 C02L 175.3(3) . . . . ?
P07 C00Z C02R C02P -174.7(3) . . . . ?
P07 C011 C01G C01O 179.2(3) . . . . ?
N00E C00V C01U C01H 1.2(6) . . . . ?
N00F C014 C01C C01T -0.4(6) . . . . ?
N00F C01E C01Q C01T -0.7(6) . . . . ?
N00I C01B C01L C016 0.3(6) . . . . ?
N00I C020 C022 C016 -0.7(6) . . . . ?
C00L C00M C00W N00G 0.1(6) . . . . ?
C00L C012 C01S N00G 1.7(6) . . . . ?
C00M C00L N00O C03B 179.8(4) . . . . ?
C00M C00L N00O C03F 5.6(6) . . . . ?
C00M C00L C012 C01S -2.6(5) . . . . ?
C00N P004 C00Q C017 -80.3(3) . . . . ?
C00N P004 C00Q C026 97.0(3) . . . . ?
C00N P004 C01R C021 -137.5(3) . . . . ?
C00N C00Y C01Y C02U 0.2(7) . . . . ?
C00N C02N C02Z C02U 1.1(9) . . . . ?
N00O C00L C00M C00W -177.9(4) . . . . ?
N00O C00L C012 C01S 177.0(4) . . . . ?
C00Q P004 C00N C00Y -39.7(4) . . . . ?
C00Q P004 C00N C02N 146.5(4) . . . . ?
C00Q P004 C01R C021 112.0(3) . . . . ?
C00Q C017 C023 C02D -0.9(6) . . . . ?
C00Q C026 C02H C02D -1.8(6) . . . . ?
N00S C01H C01U C00V 178.6(4) . . . . ?
C00T P005 C015 C02A -54.5(3) . . . . ?
C00T P005 C015 C02B 127.4(3) . . . . ?
C00T P005 C01K C027 -80.1(3) . . . . ?
C00T C01D C02J C02T 0.5(8) . . . . ?
C00T C025 C02K C02T 0.4(7) . . . . ?
C00U C011 C01G C01O 0.4(6) . . . . ?
C00V N00E C01W C01A -1.4(5) . . . . ?
C00W N00G C01S C012 0.2(5) . . . . ?
C00Y C00N C02N C02Z -1.6(7) . . . . ?
C00Y C01Y C02U C02Z -0.7(8) . . . . ?
C00Z P07 C011 C00U -171.0(3) . . . . ?
C00Z P07 C011 C01G 10.2(4) . . . . ?
C00Z P07 C027 C01K -117.5(3) . . . . ?
C00Z C029 C02L C02O 0.6(7) . . . . ?
C011 P07 C00Z C029 -104.5(3) . . . . ?
C011 P07 C00Z C02R 71.7(4) . . . . ?
C011 P07 C027 C01K 136.4(2) . . . . ?
C011 C00U C024 C01X 0.2(6) . . . . ?
C011 C01G C01O C01X 0.0(6) . . . . ?
C012 C00L C00M C00W 1.8(5) . . . . ?
C012 C00L N00O C03B 0.2(6) . . . . ?
C012 C00L N00O C03F -174.0(4) . . . . ?
C013 C018 C01F Fe02 -60.3(3) . . . . ?
C013 C018 C01F C010 0.2(4) . . . . ?
C014 N00F C01E C01Q 0.4(5) . . . . ?
C014 C01C C01T N00X -178.5(4) . . . . ?
C014 C01C C01T C01Q 0.2(6) . . . . ?
C015 P005 C00T C01D 104.0(4) . . . . ?
C015 P005 C00T C025 -74.9(3) . . . . ?
C015 P005 C01K C027 174.7(3) . . . . ?
C015 C02A C02V C02S 0.7(7) . . . . ?
C015 C02B C02F C02S 0.6(6) . . . . ?
C017 C00Q C026 C02H 0.0(6) . . . . ?
C017 C023 C02D C02H -0.9(6) . . . . ?
C018 C013 C01V Fe02 62.7(3) . . . . ?
C018 C013 C01V C010 0.8(4) . . . . ?
C019 P06 C01J C02I -73.6(4) . . . . ?
C019 P06 C01J C03C 111.8(5) . . . . ?
C019 P06 C021 C01R -175.7(2) . . . . ?
C019 C02M C033 C02W 0.0(9) . . . . ?
C019 C038 C03E C02W -2.3(14) . . . . ?
C01A C01H C01U C00V -0.5(6) . . . . ?
C01B N00I C020 C022 1.4(5) . . . . ?
C01D C00T C025 C02K 0.2(6) . . . . ?
C01D C02J C02T C02K 0.1(8) . . . . ?
C01E N00F C014 C01C 0.1(5) . . . . ?
C01E C01Q C01T N00X 179.0(4) . . . . ?
C01E C01Q C01T C01C 0.3(6) . . . . ?
C01F C010 C01V Fe02 -61.3(3) . . . . ?
C01F C010 C01V C013 -0.7(5) . . . . ?
C01G C01O C01X C024 -0.3(7) . . . . ?
C01H C01A C01W N00E 2.1(6) . . . . ?
C01I C01M C01Z Fe03 62.6(3) . . . . ?
C01I C01M C01Z C028 2.6(4) . . . . ?
C01J P06 C019 C02M 105.2(4) . . . . ?
C01J P06 C019 C038 -79.9(6) . . . . ?
C01J P06 C021 C01R 70.6(3) . . . . ?
C01J C02I C032 C03A 1.9(9) . . . . ?
C01J C03C C03J C03A 1.3(14) . . . . ?
C01K P005 C00T C01D -1.6(4) . . . . ?
C01K P005 C00T C025 179.5(3) . . . . ?
C01K P005 C015 C02A 53.4(3) . . . . ?
C01K P005 C015 C02B -124.7(3) . . . . ?
C01L C016 N01N C02Y -5.4(8) . . . . ?
C01L C016 N01N C03H -175.3(5) . . . . ?
C01L C016 C022 C020 -0.3(6) . . . . ?
C01M C01I C02E Fe03 -59.5(3) . . . . ?
C01M C01I C02E C028 1.7(4) . . . . ?
C01M C01Z C028 Fe03 58.5(3) . . . . ?
C01M C01Z C028 C02E -1.5(4) . . . . ?
N01N C016 C01L C01B -178.1(4) . . . . ?
N01N C016 C022 C020 178.3(4) . . . . ?
C01O C01X C024 C00U 0.2(6) . . . . ?
C01R P004 C00N C00Y -152.1(3) . . . . ?
C01R P004 C00N C02N 34.2(4) . . . . ?
C01R P004 C00Q C017 32.4(3) . . . . ?
C01R P004 C00Q C026 -150.4(3) . . . . ?
C01S N00G C00W C00M -1.1(6) . . . . ?
C01V C010 C01F Fe02 60.5(3) . . . . ?
C01V C010 C01F C018 0.3(5) . . . . ?
C01V C013 C018 Fe02 -62.4(3) . . . . ?
C01V C013 C018 C01F -0.7(4) . . . . ?
C01W N00E C00V C01U -0.2(5) . . . . ?
C01W C01A C01H N00S 179.8(4) . . . . ?
C01W C01A C01H C01U -1.0(6) . . . . ?
C01Y C02U C02Z C02N 0.0(9) . . . . ?
C01Z C028 C02E Fe03 60.5(3) . . . . ?
C01Z C028 C02E C01I -0.1(4) . . . . ?
C020 N00I C01B C01L -1.2(5) . . . . ?
C021 P06 C019 C02M -6.0(4) . . . . ?
C021 P06 C019 C038 168.9(5) . . . . ?
C021 P06 C01J C02I 39.1(4) . . . . ?
C021 P06 C01J C03C -135.5(5) . . . . ?
C022 C016 C01L C01B 0.4(6) . . . . ?
C022 C016 N01N C02Y 176.2(5) . . . . ?
C022 C016 N01N C03H 6.3(8) . . . . ?
C023 C02D C02H C026 2.3(7) . . . . ?
C024 C00U C011 P07 -179.4(3) . . . . ?
C024 C00U C011 C01G -0.5(5) . . . . ?
C025 C00T C01D C02J -0.6(7) . . . . ?
C025 C02K C02T C02J -0.5(8) . . . . ?
C026 C00Q C017 C023 1.4(5) . . . . ?
C027 P07 C00Z C029 147.9(3) . . . . ?
C027 P07 C00Z C02R -36.0(4) . . . . ?
C027 P07 C011 C00U -62.6(3) . . . . ?
C027 P07 C011 C01G 118.6(3) . . . . ?
C029 C00Z C02R C02P 1.5(6) . . . . ?
C029 C02L C02O C02P -0.6(7) . . . . ?
C02A C015 C02B C02F -0.7(6) . . . . ?
C02B C015 C02A C02V 0.0(6) . . . . ?
C02B C02F C02S C02V 0.1(7) . . . . ?
C02E C01I C01M Fe03 60.5(3) . . . . ?
C02E C01I C01M C01Z -2.7(4) . . . . ?
C02F C02S C02V C02A -0.8(8) . . . . ?
C02I C01J C03C C03J -0.8(10) . . . . ?
C02I C032 C03A C03J -1.5(12) . . . . ?
C02L C02O C02P C02R 1.0(8) . . . . ?
C02M C019 C038 C03E -1.0(11) . . . . ?
C02N C00N C00Y C01Y 0.9(7) . . . . ?
C02O C02P C02R C00Z -1.5(7) . . . . ?
C02Q N00S C01H C01A 6.1(7) . . . . ?
C02Q N00S C01H C01U -173.0(5) . . . . ?
C02R C00Z C029 C02L -1.0(6) . . . . ?
C02X N00S C01H C01A -175.7(5) . . . . ?
C02X N00S C01H C01U 5.2(7) . . . . ?
C030 N00X C01T C01C 174.7(5) . . . . ?
C030 N00X C01T C01Q -3.9(7) . . . . ?
C031 N00X C01T C01C 0.6(7) . . . . ?
C031 N00X C01T C01Q -178.0(5) . . . . ?
C032 C03A C03J C03C -0.1(14) . . . . ?
C033 C02W C03E C038 4.4(12) . . . . ?
C038 C019 C02M C033 2.1(9) . . . . ?
C03C C01J C02I C032 -0.8(8) . . . . ?
C03E C02W C033 C02M -3.3(10) . . . . ?

_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 -0.067 0.066 0.503 17.7 0.0 ?
2 0.000 0.500 0.500 270.3 87.4 ?
3 0.067 0.934 0.497 17.7 0.0 ?
4 0.221 0.218 0.534 64.8 5.7 ?
5 0.133 0.862 0.079 12.4 0.0 ?
6 0.279 0.718 0.966 64.8 5.6 ?
7 0.500 0.000 0.000 270.3 87.4 ?
8 0.367 0.362 0.421 12.4 0.0 ?
9 0.433 0.434 0.003 17.7 0.0 ?
10 0.567 0.566 -0.003 17.7 0.0 ?
11 0.721 0.282 0.034 64.8 5.7 ?
12 0.633 0.638 0.579 12.4 0.0 ?
13 0.779 0.782 0.466 64.8 5.5 ?
14 0.867 0.138 0.921 12.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre oil'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_zxq1_0m
_database_code_depnum_ccdc_archive 'CCDC 2103457'
loop_
_audit_author_name
_audit_author_address
'Yu-Ying Yang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C102 H118 Fe2 N10 P4 Ru, 3(F6 P), 3.384(C H2 Cl2), 0.616(O)'
_chemical_formula_sum            
'C105.38 H124.76 Cl6.76 F18 Fe2 N10 O0.62 P7 Ru'
_chemical_formula_weight         2552.59
_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 0.0027 0.0013 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1301 0.1354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0148 0.0085 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3404 0.7248 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0052 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0094 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0903 0.0814 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.5726 0.7172 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   14.3274(5)
_cell_length_b                   16.9831(7)
_cell_length_c                   24.1522(8)
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 95.981(2)
_cell_angle_gamma                90.0000(10)
_cell_volume                     5844.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.791
_cell_measurement_theta_min      2.333
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1374 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.7176.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2620
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexane  by solvent layering'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            89968
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        23.047
_diffrn_reflns_theta_max         24.846
_diffrn_reflns_theta_min         1.557
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean '300 mm\~A---300mm'
_diffrn_detector_type            'Rayonix MX300'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'Mini Kappa'
_diffrn_measurement_device_type  'ARINAX MD2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.65247
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10564
_reflns_number_total             12568
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
HKL3000
;
_computing_data_collection       
;
HKL3000
;
_computing_data_reduction        
;
APEX3
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         12568
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.066
_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)+(0.0827P)²+21.5614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1882
_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
 Cl2-C4
 1.78 with sigma of 0.02
 Cl3-C4
 1.77 with sigma of 0.02
 Cl2-C4 = Cl3-C4
 1.771 with sigma of 0.01
 Cl2-Cl3
 2.916 with sigma of 0.03
 Cl2-Cl3
 2.92 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C020) \\sim Ueq, Uanis(C023) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N01K) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 Cl2, Cl3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1)=1-FVAR(1)
 Sof(Cl2)=Sof(Cl3)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C00Y(H00C,H00D), C025(H02G,H02H), C4(H4A,H4B)
6.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P), C00U(H00U), C00X(H00X),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C016(H016),
 C019(H019), C01A(H01D), C01B(H01E), C01C(H01F), C01D(H01G), C01F(H01H),
 C01H(H01I), C01I(H01J), C01J(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01W(H01Z), C021(H021), C022(H022)
6.c Idealised Me refined as rotating group:
 C018(H01A,H01B,H01C), C01P(H01P,H01Q,H01R), C01S(H01S,H01T,H01U), C01U(H01V,
 H01W,H01X), C01V(H01Y,H,HA), C01X(H01,HB,HC), C01Y(H1,HD,HE), C020(H02A,H02B,
 H02C), C023(H02D,H02E,H02F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.250000 0.27607(2) 0.250000 0.01903(12) Uani 1 2 d S T P . .
Fe02 Fe 0.28454(4) 0.29179(3) 0.46290(2) 0.02785(15) Uani 1 1 d . . . . .
P003 P 0.20848(8) 0.40847(6) 0.46185(4) 0.0283(2) Uani 1 1 d . . . . .
P004 P 0.13674(8) 0.24191(6) 0.45800(5) 0.0317(2) Uani 1 1 d . . . . .
P005 P 0.250000 0.22509(10) 0.750000 0.0565(6) Uani 1 2 d S T P . .
P006 P -0.250000 0.27839(10) 0.250000 0.0550(5) Uani 1 2 d S T P . .
P007 P 0.250000 -0.17985(11) 0.250000 0.0521(5) Uani 1 2 d S T P . .
Cl08 Cl 0.62874(19) 0.22944(11) 0.55477(12) 0.1113(10) Uani 1 1 d . . . . .
Cl09 Cl 0.59277(19) 0.06405(13) 0.56078(13) 0.1159(9) Uani 1 1 d . . . . .
N00A N 0.3549(2) 0.36302(17) 0.24905(13) 0.0217(6) Uani 1 1 d . . . . .
F00B F 0.2247(3) 0.29202(17) 0.70410(18) 0.0698(11) Uani 1 1 d . . . . .
N00C N 0.1472(2) 0.18719(18) 0.24747(14) 0.0253(7) Uani 1 1 d . . . . .
F00D F 0.3560(2) 0.2248(2) 0.7359(2) 0.0819(14) Uani 1 1 d . . . . .
F00E F 0.2264(2) 0.15869(18) 0.7035(2) 0.0744(12) Uani 1 1 d . . . . .
F00F F -0.250000 0.3725(2) 0.250000 0.0667(14) Uani 1 2 d S T P . .
N00G N 0.2738(2) 0.28767(17) 0.38279(14) 0.0237(6) Uani 1 1 d . . . . .
N00H N 0.5513(3) 0.5469(2) 0.25490(17) 0.0366(8) Uani 1 1 d . . . . .
F00I F -0.1622(3) 0.2785(2) 0.2966(2) 0.0771(11) Uani 1 1 d . . . . .
C00J C 0.2661(2) 0.28055(19) 0.33489(16) 0.0211(7) Uani 1 1 d . . . . .
F00K F -0.1806(3) 0.2787(2) 0.20224(19) 0.0770(12) Uani 1 1 d . . . . .
C00L C 0.4411(2) 0.3566(2) 0.27754(16) 0.0228(7) Uani 1 1 d . . . . .
H00L H 0.455196 0.309506 0.297974 0.027 Uiso 1 1 calc R U . . .
C00M C 0.5095(3) 0.4134(2) 0.27894(17) 0.0260(8) Uani 1 1 d . . . . .
H00M H 0.569431 0.404083 0.298541 0.031 Uiso 1 1 calc R U . . .
C00N C 0.4905(3) 0.4857(2) 0.25121(17) 0.0266(8) Uani 1 1 d . . . . .
C00O C 0.1542(3) 0.1220(2) 0.2159(2) 0.0336(9) Uani 1 1 d . . . . .
H00O H 0.206178 0.118776 0.194578 0.040 Uiso 1 1 calc R U . . .
C00P C 0.3394(3) 0.4307(2) 0.21973(16) 0.0256(8) Uani 1 1 d . . . . .
H00P H 0.281106 0.436308 0.197408 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.2512(3) 0.4859(2) 0.41814(17) 0.0304(9) Uani 1 1 d . . . . .
C00R C 0.0709(3) 0.3095(3) 0.40837(19) 0.0329(9) Uani 1 1 d . . . . .
H00A H 0.094577 0.305518 0.371384 0.039 Uiso 1 1 calc R U . . .
H00B H 0.003452 0.295576 0.404282 0.039 Uiso 1 1 calc R U . . .
F00S F -0.250000 0.1840(2) 0.250000 0.0774(17) Uani 1 2 d S T P . .
C00T C 0.1180(3) 0.1419(3) 0.4302(2) 0.0377(10) Uani 1 1 d . . . . .
C00U C 0.2013(3) 0.5560(2) 0.40799(19) 0.0343(9) Uani 1 1 d . . . . .
H00U H 0.143887 0.563971 0.423662 0.041 Uiso 1 1 calc R U . . .
C00V C 0.3534(3) 0.2787(3) 0.54476(18) 0.0362(10) Uani 1 1 d . . . . .
C00X C 0.4019(3) 0.4911(2) 0.22026(17) 0.0289(8) Uani 1 1 d . . . . .
H00X H 0.385615 0.537506 0.199484 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.0847(3) 0.3937(2) 0.43130(19) 0.0335(9) Uani 1 1 d . . . . .
H00C H 0.041727 0.402986 0.460191 0.040 Uiso 1 1 calc R U . . .
H00D H 0.069227 0.432148 0.400884 0.040 Uiso 1 1 calc R U . . .
C00Z C 0.3529(3) 0.2041(3) 0.5170(2) 0.0425(11) Uani 1 1 d . . . . .
C010 C 0.1798(4) 0.1108(2) 0.3959(2) 0.0420(11) Uani 1 1 d . . . . .
H010 H 0.231466 0.141655 0.386946 0.050 Uiso 1 1 calc R U . . .
C011 C 0.1361(4) 0.4336(3) 0.5637(2) 0.0422(11) Uani 1 1 d . . . . .
H011 H 0.105347 0.384530 0.556316 0.051 Uiso 1 1 calc R U . . .
C012 C 0.3358(3) 0.4759(2) 0.39517(16) 0.0300(8) Uani 1 1 d . . . . .
H012 H 0.370292 0.428407 0.401473 0.036 Uiso 1 1 calc R U . . .
C013 C 0.3700(3) 0.5356(3) 0.36292(18) 0.0337(9) Uani 1 1 d . . . . .
H013 H 0.428217 0.528906 0.347948 0.040 Uiso 1 1 calc R U . . .
C014 C 0.1682(4) 0.0349(3) 0.3740(2) 0.0455(12) Uani 1 1 d . . . . .
H014 H 0.211538 0.014587 0.350484 0.055 Uiso 1 1 calc R U . . .
C015 C 0.1941(3) 0.4638(3) 0.52595(17) 0.0341(9) Uani 1 1 d . . . . .
C016 C 0.0704(3) 0.1896(2) 0.27541(19) 0.0314(9) Uani 1 1 d . . . . .
H016 H 0.062268 0.234952 0.297413 0.038 Uiso 1 1 calc R U . . .
C017 C 0.0635(3) 0.2406(3) 0.5159(2) 0.0375(10) Uani 1 1 d . . . . .
C018 C 0.6400(3) 0.5408(3) 0.2898(2) 0.0444(12) Uani 1 1 d . . . . .
H01A H 0.627918 0.532006 0.328523 0.067 Uiso 1 1 calc R U . . .
H01B H 0.675686 0.589660 0.287287 0.067 Uiso 1 1 calc R U . . .
H01C H 0.676242 0.496549 0.277141 0.067 Uiso 1 1 calc R U . . .
C019 C 0.1227(4) 0.4750(3) 0.6125(2) 0.0510(13) Uani 1 1 d . . . . .
H019 H 0.082595 0.453995 0.637757 0.061 Uiso 1 1 calc R U . . .
C01A C 0.2357(4) 0.6145(3) 0.3748(2) 0.0395(10) Uani 1 1 d . . . . .
H01D H 0.201056 0.661748 0.367432 0.047 Uiso 1 1 calc R U . . .
C01B C 0.1668(4) 0.5452(3) 0.6240(2) 0.0517(14) Uani 1 1 d . . . . .
H01E H 0.156874 0.573124 0.656946 0.062 Uiso 1 1 calc R U . . .
C01C C 0.3199(4) 0.6038(3) 0.35278(19) 0.0388(10) Uani 1 1 d . . . . .
H01F H 0.343313 0.643852 0.330489 0.047 Uiso 1 1 calc R U . . .
C01D C 0.0034(3) 0.1321(3) 0.2747(3) 0.0458(12) Uani 1 1 d . . . . .
H01G H -0.048674 0.138005 0.295684 0.055 Uiso 1 1 calc R U . . .
C01E C 0.4024(4) 0.2145(3) 0.4693(2) 0.0477(13) Uani 1 1 d . . . . .
C01F C 0.2402(4) 0.5350(3) 0.5390(2) 0.0447(11) Uani 1 1 d . . . . .
H01H H 0.281626 0.556127 0.514550 0.054 Uiso 1 1 calc R U . . .
C01G C 0.4054(3) 0.3319(3) 0.5141(2) 0.0437(12) Uani 1 1 d . . . . .
C01H C 0.0923(3) 0.0605(3) 0.2123(3) 0.0497(14) Uani 1 1 d . . . . .
H01I H 0.102776 0.016062 0.189916 0.060 Uiso 1 1 calc R U . . .
C01I C 0.0995(4) 0.2127(3) 0.5675(2) 0.0486(12) Uani 1 1 d . . . . .
H01J H 0.163211 0.196418 0.573070 0.058 Uiso 1 1 calc R U . . .
C01J C -0.0477(4) 0.2301(3) 0.6044(3) 0.0514(13) Uani 1 1 d . . . . .
H01K H -0.086110 0.225054 0.634019 0.062 Uiso 1 1 calc R U . . .
N01K N -0.0503(4) 0.0041(3) 0.2403(3) 0.0760(16) Uani 1 1 d . U . . .
C01L C 0.2255(5) 0.5754(3) 0.5878(2) 0.0559(15) Uani 1 1 d . . . . .
H01L H 0.256359 0.624144 0.596023 0.067 Uiso 1 1 calc R U . . .
C01M C 0.0944(5) -0.0099(3) 0.3866(3) 0.0598(16) Uani 1 1 d . . . . .
H01M H 0.087089 -0.062244 0.373044 0.072 Uiso 1 1 calc R U . . .
C01N C 0.0442(4) 0.2078(3) 0.6117(3) 0.0550(14) Uani 1 1 d . . . . .
H01N H 0.070685 0.189035 0.646921 0.066 Uiso 1 1 calc R U . . .
C01O C -0.0293(4) 0.2656(3) 0.5092(3) 0.0511(13) Uani 1 1 d . . . . .
H01O H -0.055189 0.286670 0.474531 0.061 Uiso 1 1 calc R U . . .
C01P C 0.5190(4) 0.6253(3) 0.2355(3) 0.0517(14) Uani 1 1 d . . . . .
H01P H 0.503744 0.624331 0.195044 0.078 Uiso 1 1 calc R U . . .
H01Q H 0.568726 0.663953 0.245368 0.078 Uiso 1 1 calc R U . . .
H01R H 0.462997 0.639747 0.253312 0.078 Uiso 1 1 calc R U . . .
C01R C 0.4358(3) 0.2939(3) 0.4687(2) 0.0443(12) Uani 1 1 d . . . . .
C01S C 0.4346(4) 0.4140(4) 0.5350(3) 0.0643(18) Uani 1 1 d . . . . .
H01S H 0.435616 0.449780 0.503168 0.097 Uiso 1 1 calc R U . . .
H01T H 0.497360 0.411586 0.555380 0.097 Uiso 1 1 calc R U . . .
H01U H 0.389709 0.433439 0.559701 0.097 Uiso 1 1 calc R U . . .
C01T C 0.0129(3) 0.0634(3) 0.2420(3) 0.0565(16) Uani 1 1 d . . . . .
C01U C 0.3211(4) 0.1261(3) 0.5370(3) 0.0595(16) Uani 1 1 d . . . . .
H01V H 0.291619 0.133493 0.571480 0.089 Uiso 1 1 calc R U . . .
H01W H 0.375320 0.090945 0.544147 0.089 Uiso 1 1 calc R U . . .
H01X H 0.275658 0.102710 0.508581 0.089 Uiso 1 1 calc R U . . .
C01V C 0.4300(4) 0.1533(4) 0.4291(3) 0.0601(16) Uani 1 1 d . . . . .
H01Y H 0.388885 0.107294 0.430299 0.090 Uiso 1 1 calc R U . . .
H H 0.495217 0.137398 0.439478 0.090 Uiso 1 1 calc R U . . .
HA H 0.423770 0.175221 0.391401 0.090 Uiso 1 1 calc R U . . .
C01W C 0.0413(5) 0.0977(4) 0.4406(3) 0.075(2) Uani 1 1 d . . . . .
H01Z H -0.004228 0.119050 0.462319 0.090 Uiso 1 1 calc R U . . .
C01X C 0.3263(5) 0.2926(4) 0.6014(2) 0.0577(15) Uani 1 1 d . . . . .
H01 H 0.287988 0.340352 0.601392 0.087 Uiso 1 1 calc R U . . .
HB H 0.382951 0.299040 0.627450 0.087 Uiso 1 1 calc R U . . .
HC H 0.290144 0.247512 0.612797 0.087 Uiso 1 1 calc R U . . .
C01Y C 0.5026(4) 0.3268(4) 0.4307(3) 0.0615(16) Uani 1 1 d . . . . .
H1 H 0.477905 0.317226 0.391920 0.092 Uiso 1 1 calc R U . . .
HD H 0.563768 0.301084 0.438403 0.092 Uiso 1 1 calc R U . . .
HE H 0.509628 0.383595 0.437034 0.092 Uiso 1 1 calc R U . . .
F01Z F 0.3417(5) -0.1879(8) 0.2893(3) 0.209(5) Uani 1 1 d . . . . .
C020 C -0.0379(6) -0.0656(4) 0.2025(5) 0.100(3) Uani 1 1 d . U . . .
H02A H -0.019504 -0.046849 0.166831 0.149 Uiso 1 1 calc R U . . .
H02B H -0.097127 -0.094681 0.196119 0.149 Uiso 1 1 calc R U . . .
H02C H 0.011053 -0.100479 0.220133 0.149 Uiso 1 1 calc R U . . .
C021 C -0.0846(4) 0.2600(3) 0.5535(3) 0.0564(14) Uani 1 1 d . . . . .
H021 H -0.148099 0.276875 0.548548 0.068 Uiso 1 1 calc R U . . .
C022 C 0.0304(6) 0.0219(4) 0.4193(4) 0.087(3) Uani 1 1 d . . . . .
H022 H -0.022089 -0.008661 0.427330 0.105 Uiso 1 1 calc R U . . .
C023 C -0.1275(4) 0.0079(4) 0.2767(4) 0.089(2) Uani 1 1 d . U . . .
H02D H -0.101011 0.007754 0.315755 0.134 Uiso 1 1 calc R U . . .
H02E H -0.168658 -0.037875 0.269524 0.134 Uiso 1 1 calc R U . . .
H02F H -0.163709 0.056252 0.268761 0.134 Uiso 1 1 calc R U . . .
F024 F 0.2923(5) -0.2377(5) 0.2129(4) 0.184(4) Uani 1 1 d . . . . .
C025 C 0.6741(6) 0.1386(4) 0.5752(3) 0.084(2) Uani 1 1 d . . . . .
H02G H 0.694124 0.139515 0.615640 0.100 Uiso 1 1 calc R U . . .
H02H H 0.730056 0.127748 0.555595 0.100 Uiso 1 1 calc R U . . .
F3 F 0.2068(12) -0.1205(5) 0.2858(4) 0.301(8) Uani 1 1 d . . . . .
Cl2 Cl 0.7102(7) 0.0404(3) 0.3874(3) 0.227(4) Uani 0.692(7) 1 d D U P A 2
Cl3 Cl 0.7457(5) 0.1922(3) 0.43348(19) 0.156(3) Uani 0.692(7) 1 d D U P A 2
C4 C 0.7168(12) 0.1393(4) 0.3733(4) 0.109(5) Uani 0.692(7) 1 d D U P A 2
H4A H 0.655622 0.157733 0.355123 0.131 Uiso 0.692(7) 1 calc R U P A 2
H4B H 0.764755 0.148287 0.347323 0.131 Uiso 0.692(7) 1 calc R U P A 2
O1 O 0.8012(9) 0.0801(10) 0.4604(9) 0.088(6) Uani 0.308(7) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 N00A 2.109(3) 2 ?
Ru01 N00A 2.109(3) . ?
Ru01 N00C 2.106(3) 2 ?
Ru01 N00C 2.106(3) . ?
Ru01 C00J 2.041(4) . ?
Ru01 C00J 2.041(4) 2 ?
Fe02 P003 2.2603(12) . ?
Fe02 P004 2.2723(13) . ?
Fe02 N00G 1.926(3) . ?
Fe02 C00V 2.127(4) . ?
Fe02 C00Z 2.149(4) . ?
Fe02 C01E 2.132(4) . ?
Fe02 C01G 2.132(4) . ?
Fe02 C01R 2.157(5) . ?
P003 C00Q 1.831(4) . ?
P003 C00Y 1.866(4) . ?
P003 C015 1.841(4) . ?
P004 C00R 1.846(5) . ?
P004 C00T 1.836(4) . ?
P004 C017 1.834(5) . ?
P005 F00B 1.603(4) 2_556 ?
P005 F00B 1.603(4) . ?
P005 F00D 1.590(3) 2_556 ?
P005 F00D 1.590(3) . ?
P005 F00E 1.602(4) . ?
P005 F00E 1.602(4) 2_556 ?
P006 F00F 1.599(4) . ?
P006 F00I 1.598(4) 2_455 ?
P006 F00I 1.598(4) . ?
P006 F00K 1.600(4) 2_455 ?
P006 F00K 1.600(4) . ?
P006 F00S 1.602(5) . ?
P007 F01Z 1.546(7) 2 ?
P007 F01Z 1.546(7) . ?
P007 F024 1.500(5) . ?
P007 F024 1.500(5) 2 ?
P007 F3 1.503(8) 2 ?
P007 F3 1.503(8) . ?
Cl08 C025 1.726(7) . ?
Cl09 C025 1.731(8) . ?
N00A C00L 1.354(4) . ?
N00A C00P 1.356(5) . ?
N00C C00O 1.353(5) . ?
N00C C016 1.350(5) . ?
N00G C00J 1.157(5) . ?
N00H C00N 1.354(5) . ?
N00H C018 1.454(6) . ?
N00H C01P 1.469(6) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.373(5) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.411(6) . ?
C00N C00X 1.407(6) . ?
C00O H00O 0.9500 . ?
C00O C01H 1.368(6) . ?
C00P H00P 0.9500 . ?
C00P C00X 1.362(5) . ?
C00Q C00U 1.398(6) . ?
C00Q C012 1.395(6) . ?
C00R H00A 0.9900 . ?
C00R H00B 0.9900 . ?
C00R C00Y 1.540(6) . ?
C00T C010 1.379(7) . ?
C00T C01W 1.376(7) . ?
C00U H00U 0.9500 . ?
C00U C01A 1.398(6) . ?
C00V C00Z 1.434(7) . ?
C00V C01G 1.427(7) . ?
C00V C01X 1.478(7) . ?
C00X H00X 0.9500 . ?
C00Y H00C 0.9900 . ?
C00Y H00D 0.9900 . ?
C00Z C01E 1.424(8) . ?
C00Z C01U 1.497(7) . ?
C010 H010 0.9500 . ?
C010 C014 1.396(6) . ?
C011 H011 0.9500 . ?
C011 C015 1.395(7) . ?
C011 C019 1.403(7) . ?
C012 H012 0.9500 . ?
C012 C013 1.398(6) . ?
C013 H013 0.9500 . ?
C013 C01C 1.370(7) . ?
C014 H014 0.9500 . ?
C014 C01M 1.361(7) . ?
C015 C01F 1.397(7) . ?
C016 H016 0.9500 . ?
C016 C01D 1.368(6) . ?
C017 C01I 1.382(7) . ?
C017 C01O 1.389(7) . ?
C018 H01A 0.9800 . ?
C018 H01B 0.9800 . ?
C018 H01C 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01B 1.364(8) . ?
C01A H01D 0.9500 . ?
C01A C01C 1.381(7) . ?
C01B H01E 0.9500 . ?
C01B C01L 1.374(9) . ?
C01C H01F 0.9500 . ?
C01D H01G 0.9500 . ?
C01D C01T 1.424(8) . ?
C01E C01R 1.432(8) . ?
C01E C01V 1.503(7) . ?
C01F H01H 0.9500 . ?
C01F C01L 1.399(7) . ?
C01G C01R 1.382(8) . ?
C01G C01S 1.526(7) . ?
C01H H01I 0.9500 . ?
C01H C01T 1.406(8) . ?
C01I H01J 0.9500 . ?
C01I C01N 1.396(8) . ?
C01J H01K 0.9500 . ?
C01J C01N 1.364(9) . ?
C01J C021 1.383(9) . ?
N01K C01T 1.353(6) . ?
N01K C020 1.516(10) . ?
N01K C023 1.484(10) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C022 1.381(9) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C021 1.399(8) . ?
C01P H01P 0.9800 . ?
C01P H01Q 0.9800 . ?
C01P H01R 0.9800 . ?
C01R C01Y 1.500(8) . ?
C01S H01S 0.9800 . ?
C01S H01T 0.9800 . ?
C01S H01U 0.9800 . ?
C01U H01V 0.9800 . ?
C01U H01W 0.9800 . ?
C01U H01X 0.9800 . ?
C01V H01Y 0.9800 . ?
C01V H 0.9800 . ?
C01V HA 0.9800 . ?
C01W H01Z 0.9500 . ?
C01W C022 1.390(8) . ?
C01X H01 0.9800 . ?
C01X HB 0.9800 . ?
C01X HC 0.9800 . ?
C01Y H1 0.9800 . ?
C01Y HD 0.9800 . ?
C01Y HE 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C023 H02F 0.9800 . ?
C025 H02G 0.9900 . ?
C025 H02H 0.9900 . ?
Cl2 C4 1.718(7) . ?
Cl3 C4 1.721(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00A Ru01 N00A 91.12(16) 2 . ?
N00C Ru01 N00A 177.34(13) . . ?
N00C Ru01 N00A 90.28(12) . 2 ?
N00C Ru01 N00A 90.29(12) 2 . ?
N00C Ru01 N00A 177.33(13) 2 2 ?
N00C Ru01 N00C 88.40(17) 2 . ?
C00J Ru01 N00A 88.23(13) . 2 ?
C00J Ru01 N00A 88.77(13) . . ?
C00J Ru01 N00A 88.78(13) 2 2 ?
C00J Ru01 N00A 88.23(13) 2 . ?
C00J Ru01 N00C 93.53(13) . . ?
C00J Ru01 N00C 89.53(13) 2 . ?
C00J Ru01 N00C 93.53(13) 2 2 ?
C00J Ru01 N00C 89.53(13) . 2 ?
C00J Ru01 C00J 175.73(18) 2 . ?
P003 Fe02 P004 83.15(4) . . ?
N00G Fe02 P003 91.87(9) . . ?
N00G Fe02 P004 87.58(10) . . ?
N00G Fe02 C00V 155.60(17) . . ?
N00G Fe02 C00Z 124.67(17) . . ?
N00G Fe02 C01E 91.76(16) . . ?
N00G Fe02 C01G 124.70(18) . . ?
N00G Fe02 C01R 92.30(17) . . ?
C00V Fe02 P003 106.15(13) . . ?
C00V Fe02 P004 110.40(14) . . ?
C00V Fe02 C00Z 39.19(18) . . ?
C00V Fe02 C01E 65.22(19) . . ?
C00V Fe02 C01G 39.15(18) . . ?
C00V Fe02 C01R 64.94(19) . . ?
C00Z Fe02 P003 143.44(15) . . ?
C00Z Fe02 P004 97.83(14) . . ?
C00Z Fe02 C01R 65.25(19) . . ?
C01E Fe02 P003 156.64(17) . . ?
C01E Fe02 P004 120.06(18) . . ?
C01E Fe02 C00Z 38.9(2) . . ?
C01E Fe02 C01R 39.0(2) . . ?
C01G Fe02 P003 95.03(15) . . ?
C01G Fe02 P004 147.72(15) . . ?
C01G Fe02 C00Z 65.05(18) . . ?
C01G Fe02 C01E 64.2(2) . . ?
C01G Fe02 C01R 37.6(2) . . ?
C01R Fe02 P003 117.76(16) . . ?
C01R Fe02 P004 159.07(16) . . ?
C00Q P003 Fe02 116.51(15) . . ?
C00Q P003 C00Y 103.2(2) . . ?
C00Q P003 C015 101.0(2) . . ?
C00Y P003 Fe02 108.92(14) . . ?
C015 P003 Fe02 122.30(14) . . ?
C015 P003 C00Y 102.5(2) . . ?
C00R P004 Fe02 102.26(15) . . ?
C00T P004 Fe02 117.62(16) . . ?
C00T P004 C00R 107.0(2) . . ?
C017 P004 Fe02 124.67(16) . . ?
C017 P004 C00R 102.1(2) . . ?
C017 P004 C00T 101.2(2) . . ?
F00B P005 F00B 89.7(3) 2_556 . ?
F00D P005 F00B 90.4(2) . . ?
F00D P005 F00B 89.87(19) . 2_556 ?
F00D P005 F00B 89.87(19) 2_556 . ?
F00D P005 F00B 90.4(2) 2_556 2_556 ?
F00D P005 F00D 179.6(3) 2_556 . ?
F00D P005 F00E 90.6(2) . 2_556 ?
F00D P005 F00E 89.10(19) 2_556 2_556 ?
F00D P005 F00E 90.6(2) 2_556 . ?
F00D P005 F00E 89.10(19) . . ?
F00E P005 F00B 89.9(2) . . ?
F00E P005 F00B 89.9(2) 2_556 2_556 ?
F00E P005 F00B 178.88(19) 2_556 . ?
F00E P005 F00B 178.88(19) . 2_556 ?
F00E P005 F00E 90.5(3) . 2_556 ?
F00F P006 F00I 89.95(14) . 2_455 ?
F00F P006 F00I 89.95(14) . . ?
F00F P006 F00K 89.80(14) . 2_455 ?
F00F P006 F00K 89.79(14) . . ?
F00F P006 F00S 180.0 . . ?
F00I P006 F00I 179.9(3) . 2_455 ?
F00I P006 F00K 89.7(2) 2_455 . ?
F00I P006 F00K 90.3(2) . . ?
F00I P006 F00S 90.05(14) . . ?
F00I P006 F00S 90.05(14) 2_455 . ?
F00K P006 F00I 90.3(2) 2_455 2_455 ?
F00K P006 F00I 89.7(2) 2_455 . ?
F00K P006 F00K 179.6(3) 2_455 . ?
F00K P006 F00S 90.20(14) 2_455 . ?
F00K P006 F00S 90.21(14) . . ?
F01Z P007 F01Z 169.8(10) . 2 ?
F024 P007 F01Z 86.5(5) . . ?
F024 P007 F01Z 86.8(5) . 2 ?
F024 P007 F01Z 86.5(6) 2 2 ?
F024 P007 F01Z 86.8(5) 2 . ?
F024 P007 F024 98.1(8) . 2 ?
F024 P007 F3 178.4(6) 2 2 ?
F024 P007 F3 83.1(7) . 2 ?
F024 P007 F3 178.4(6) . . ?
F024 P007 F3 83.1(7) 2 . ?
F3 P007 F01Z 94.6(7) 2 2 ?
F3 P007 F01Z 92.2(7) 2 . ?
F3 P007 F01Z 94.6(7) . . ?
F3 P007 F01Z 92.2(7) . 2 ?
F3 P007 F3 95.7(11) . 2 ?
C00L N00A Ru01 123.4(2) . . ?
C00L N00A C00P 115.2(3) . . ?
C00P N00A Ru01 121.4(2) . . ?
C00O N00C Ru01 120.6(3) . . ?
C016 N00C Ru01 124.6(3) . . ?
C016 N00C C00O 114.8(3) . . ?
C00J N00G Fe02 176.0(3) . . ?
C00N N00H C018 120.0(4) . . ?
C00N N00H C01P 119.7(4) . . ?
C018 N00H C01P 118.5(4) . . ?
N00G C00J Ru01 176.0(3) . . ?
N00A C00L H00L 117.8 . . ?
N00A C00L C00M 124.5(3) . . ?
C00M C00L H00L 117.8 . . ?
C00L C00M H00M 120.1 . . ?
C00L C00M C00N 119.9(3) . . ?
C00N C00M H00M 120.1 . . ?
N00H C00N C00M 123.1(4) . . ?
N00H C00N C00X 121.5(4) . . ?
C00X C00N C00M 115.3(3) . . ?
N00C C00O H00O 117.5 . . ?
N00C C00O C01H 125.0(5) . . ?
C01H C00O H00O 117.5 . . ?
N00A C00P H00P 117.9 . . ?
N00A C00P C00X 124.2(3) . . ?
C00X C00P H00P 117.9 . . ?
C00U C00Q P003 121.2(3) . . ?
C012 C00Q P003 119.9(3) . . ?
C012 C00Q C00U 118.9(4) . . ?
P004 C00R H00A 110.1 . . ?
P004 C00R H00B 110.1 . . ?
H00A C00R H00B 108.4 . . ?
C00Y C00R P004 107.9(3) . . ?
C00Y C00R H00A 110.1 . . ?
C00Y C00R H00B 110.1 . . ?
C010 C00T P004 119.8(3) . . ?
C01W C00T P004 121.8(4) . . ?
C01W C00T C010 118.4(5) . . ?
C00Q C00U H00U 119.9 . . ?
C01A C00U C00Q 120.1(4) . . ?
C01A C00U H00U 119.9 . . ?
C00Z C00V Fe02 71.2(3) . . ?
C00Z C00V C01X 125.8(5) . . ?
C01G C00V Fe02 70.6(2) . . ?
C01G C00V C00Z 107.1(5) . . ?
C01G C00V C01X 125.5(5) . . ?
C01X C00V Fe02 134.6(4) . . ?
C00N C00X H00X 119.6 . . ?
C00P C00X C00N 120.8(3) . . ?
C00P C00X H00X 119.6 . . ?
P003 C00Y H00C 109.6 . . ?
P003 C00Y H00D 109.6 . . ?
C00R C00Y P003 110.3(3) . . ?
C00R C00Y H00C 109.6 . . ?
C00R C00Y H00D 109.6 . . ?
H00C C00Y H00D 108.1 . . ?
C00V C00Z Fe02 69.6(2) . . ?
C00V C00Z C01U 128.1(5) . . ?
C01E C00Z Fe02 69.9(3) . . ?
C01E C00Z C00V 106.8(4) . . ?
C01E C00Z C01U 124.4(5) . . ?
C01U C00Z Fe02 132.5(4) . . ?
C00T C010 H010 119.3 . . ?
C00T C010 C014 121.5(5) . . ?
C014 C010 H010 119.3 . . ?
C015 C011 H011 119.8 . . ?
C015 C011 C019 120.5(5) . . ?
C019 C011 H011 119.8 . . ?
C00Q C012 H012 119.9 . . ?
C00Q C012 C013 120.2(4) . . ?
C013 C012 H012 119.9 . . ?
C012 C013 H013 119.8 . . ?
C01C C013 C012 120.3(4) . . ?
C01C C013 H013 119.8 . . ?
C010 C014 H014 120.1 . . ?
C01M C014 C010 119.8(5) . . ?
C01M C014 H014 120.1 . . ?
C011 C015 P003 119.2(3) . . ?
C011 C015 C01F 118.1(4) . . ?
C01F C015 P003 122.7(4) . . ?
N00C C016 H016 117.3 . . ?
N00C C016 C01D 125.4(4) . . ?
C01D C016 H016 117.3 . . ?
C01I C017 P004 120.2(4) . . ?
C01I C017 C01O 118.2(5) . . ?
C01O C017 P004 121.6(4) . . ?
N00H C018 H01A 109.5 . . ?
N00H C018 H01B 109.5 . . ?
N00H C018 H01C 109.5 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
C011 C019 H019 119.7 . . ?
C01B C019 C011 120.6(5) . . ?
C01B C019 H019 119.7 . . ?
C00U C01A H01D 120.0 . . ?
C01C C01A C00U 120.1(4) . . ?
C01C C01A H01D 120.0 . . ?
C019 C01B H01E 120.1 . . ?
C019 C01B C01L 119.9(5) . . ?
C01L C01B H01E 120.1 . . ?
C013 C01C C01A 120.3(4) . . ?
C013 C01C H01F 119.8 . . ?
C01A C01C H01F 119.8 . . ?
C016 C01D H01G 120.5 . . ?
C016 C01D C01T 118.9(5) . . ?
C01T C01D H01G 120.5 . . ?
C00Z C01E Fe02 71.2(3) . . ?
C00Z C01E C01R 108.7(4) . . ?
C00Z C01E C01V 128.5(6) . . ?
C01R C01E Fe02 71.4(3) . . ?
C01R C01E C01V 122.3(6) . . ?
C01V C01E Fe02 129.7(3) . . ?
C015 C01F H01H 119.8 . . ?
C015 C01F C01L 120.3(5) . . ?
C01L C01F H01H 119.8 . . ?
C00V C01G Fe02 70.2(2) . . ?
C00V C01G C01S 123.2(5) . . ?
C01R C01G Fe02 72.2(3) . . ?
C01R C01G C00V 109.9(5) . . ?
C01R C01G C01S 126.2(5) . . ?
C01S C01G Fe02 131.5(4) . . ?
C00O C01H H01I 120.2 . . ?
C00O C01H C01T 119.6(5) . . ?
C01T C01H H01I 120.2 . . ?
C017 C01I H01J 119.3 . . ?
C017 C01I C01N 121.5(5) . . ?
C01N C01I H01J 119.3 . . ?
C01N C01J H01K 120.3 . . ?
C01N C01J C021 119.3(5) . . ?
C021 C01J H01K 120.3 . . ?
C01T N01K C020 118.7(6) . . ?
C01T N01K C023 119.1(6) . . ?
C023 N01K C020 122.1(5) . . ?
C01B C01L C01F 120.6(5) . . ?
C01B C01L H01L 119.7 . . ?
C01F C01L H01L 119.7 . . ?
C014 C01M H01M 120.4 . . ?
C014 C01M C022 119.1(5) . . ?
C022 C01M H01M 120.4 . . ?
C01I C01N H01N 119.9 . . ?
C01J C01N C01I 120.2(6) . . ?
C01J C01N H01N 119.9 . . ?
C017 C01O H01O 120.0 . . ?
C017 C01O C021 120.1(6) . . ?
C021 C01O H01O 120.0 . . ?
N00H C01P H01P 109.5 . . ?
N00H C01P H01Q 109.5 . . ?
N00H C01P H01R 109.5 . . ?
H01P C01P H01Q 109.5 . . ?
H01P C01P H01R 109.5 . . ?
H01Q C01P H01R 109.5 . . ?
C01E C01R Fe02 69.5(3) . . ?
C01E C01R C01Y 126.3(6) . . ?
C01G C01R Fe02 70.2(3) . . ?
C01G C01R C01E 107.3(5) . . ?
C01G C01R C01Y 125.8(5) . . ?
C01Y C01R Fe02 131.8(3) . . ?
C01G C01S H01S 109.5 . . ?
C01G C01S H01T 109.5 . . ?
C01G C01S H01U 109.5 . . ?
H01S C01S H01T 109.5 . . ?
H01S C01S H01U 109.5 . . ?
H01T C01S H01U 109.5 . . ?
C01H C01T C01D 116.1(4) . . ?
N01K C01T C01D 121.7(6) . . ?
N01K C01T C01H 122.2(6) . . ?
C00Z C01U H01V 109.5 . . ?
C00Z C01U H01W 109.5 . . ?
C00Z C01U H01X 109.5 . . ?
H01V C01U H01W 109.5 . . ?
H01V C01U H01X 109.5 . . ?
H01W C01U H01X 109.5 . . ?
C01E C01V H01Y 109.5 . . ?
C01E C01V H 109.5 . . ?
C01E C01V HA 109.5 . . ?
H01Y C01V H 109.5 . . ?
H01Y C01V HA 109.5 . . ?
H C01V HA 109.5 . . ?
C00T C01W H01Z 120.1 . . ?
C00T C01W C022 119.9(6) . . ?
C022 C01W H01Z 120.1 . . ?
C00V C01X H01 109.5 . . ?
C00V C01X HB 109.5 . . ?
C00V C01X HC 109.5 . . ?
H01 C01X HB 109.5 . . ?
H01 C01X HC 109.5 . . ?
HB C01X HC 109.5 . . ?
C01R C01Y H1 109.5 . . ?
C01R C01Y HD 109.5 . . ?
C01R C01Y HE 109.5 . . ?
H1 C01Y HD 109.5 . . ?
H1 C01Y HE 109.5 . . ?
HD C01Y HE 109.5 . . ?
N01K C020 H02A 109.5 . . ?
N01K C020 H02B 109.5 . . ?
N01K C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01J C021 C01O 120.7(6) . . ?
C01J C021 H021 119.6 . . ?
C01O C021 H021 119.6 . . ?
C01M C022 C01W 121.2(6) . . ?
C01M C022 H022 119.4 . . ?
C01W C022 H022 119.4 . . ?
N01K C023 H02D 109.5 . . ?
N01K C023 H02E 109.5 . . ?
N01K C023 H02F 109.5 . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
Cl08 C025 Cl09 111.8(4) . . ?
Cl08 C025 H02G 109.3 . . ?
Cl08 C025 H02H 109.3 . . ?
Cl09 C025 H02G 109.3 . . ?
Cl09 C025 H02H 109.3 . . ?
H02G C025 H02H 107.9 . . ?
Cl2 C4 Cl3 110.9(6) . . ?
Cl2 C4 H4A 109.5 . . ?
Cl2 C4 H4B 109.5 . . ?
Cl3 C4 H4A 109.5 . . ?
Cl3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N00A C00L C00M -177.9(3) . . . . ?
Ru01 N00A C00P C00X 175.6(3) . . . . ?
Ru01 N00C C00O C01H 178.7(4) . . . . ?
Ru01 N00C C016 C01D -179.4(4) . . . . ?
Fe02 P003 C00Q C00U 170.6(3) . . . . ?
Fe02 P003 C00Q C012 -10.6(4) . . . . ?
Fe02 P003 C00Y C00R -7.1(4) . . . . ?
Fe02 P003 C015 C011 -68.4(4) . . . . ?
Fe02 P003 C015 C01F 110.7(4) . . . . ?
Fe02 P004 C00R C00Y -56.5(3) . . . . ?
Fe02 P004 C00T C010 -22.8(5) . . . . ?
Fe02 P004 C00T C01W 160.0(5) . . . . ?
Fe02 P004 C017 C01I -49.3(5) . . . . ?
Fe02 P004 C017 C01O 132.0(4) . . . . ?
Fe02 C00V C00Z C01E 60.3(3) . . . . ?
Fe02 C00V C00Z C01U -128.6(5) . . . . ?
Fe02 C00V C01G C01R -61.6(3) . . . . ?
Fe02 C00V C01G C01S 127.3(5) . . . . ?
Fe02 C00Z C01E C01R 62.0(3) . . . . ?
Fe02 C00Z C01E C01V -126.2(5) . . . . ?
Fe02 C01E C01R C01G 60.3(3) . . . . ?
Fe02 C01E C01R C01Y -127.5(5) . . . . ?
Fe02 C01G C01R C01E -59.9(3) . . . . ?
Fe02 C01G C01R C01Y 127.9(5) . . . . ?
P003 C00Q C00U C01A 179.5(3) . . . . ?
P003 C00Q C012 C013 -178.4(3) . . . . ?
P003 C015 C01F C01L 178.9(4) . . . . ?
P004 C00R C00Y P003 40.3(4) . . . . ?
P004 C00T C010 C014 179.8(4) . . . . ?
P004 C00T C01W C022 -179.2(7) . . . . ?
P004 C017 C01I C01N -177.3(4) . . . . ?
P004 C017 C01O C021 176.7(4) . . . . ?
N00A C00L C00M C00N 2.7(6) . . . . ?
N00A C00P C00X C00N 1.8(7) . . . . ?
N00C C00O C01H C01T 1.6(8) . . . . ?
N00C C016 C01D C01T -0.3(8) . . . . ?
N00H C00N C00X C00P -176.0(4) . . . . ?
C00L N00A C00P C00X -3.6(6) . . . . ?
C00L C00M C00N N00H 173.9(4) . . . . ?
C00L C00M C00N C00X -4.3(6) . . . . ?
C00M C00N C00X C00P 2.3(6) . . . . ?
C00O N00C C016 C01D 1.3(6) . . . . ?
C00O C01H C01T C01D -0.4(8) . . . . ?
C00O C01H C01T N01K -179.5(6) . . . . ?
C00P N00A C00L C00M 1.3(6) . . . . ?
C00Q P003 C00Y C00R 117.3(3) . . . . ?
C00Q P003 C015 C011 160.2(4) . . . . ?
C00Q P003 C015 C01F -20.7(4) . . . . ?
C00Q C00U C01A C01C -1.2(7) . . . . ?
C00Q C012 C013 C01C -1.1(6) . . . . ?
C00R P004 C00T C010 91.4(4) . . . . ?
C00R P004 C00T C01W -85.8(6) . . . . ?
C00R P004 C017 C01I -163.7(4) . . . . ?
C00R P004 C017 C01O 17.7(5) . . . . ?
C00T P004 C00R C00Y 179.3(3) . . . . ?
C00T P004 C017 C01I 86.1(4) . . . . ?
C00T P004 C017 C01O -92.6(4) . . . . ?
C00T C010 C014 C01M 0.0(9) . . . . ?
C00T C01W C022 C01M -1.4(14) . . . . ?
C00U C00Q C012 C013 0.5(6) . . . . ?
C00U C01A C01C C013 0.5(7) . . . . ?
C00V C00Z C01E Fe02 -60.1(3) . . . . ?
C00V C00Z C01E C01R 1.9(5) . . . . ?
C00V C00Z C01E C01V 173.7(5) . . . . ?
C00V C01G C01R Fe02 60.4(3) . . . . ?
C00V C01G C01R C01E 0.5(5) . . . . ?
C00V C01G C01R C01Y -171.7(4) . . . . ?
C00Y P003 C00Q C00U 51.2(4) . . . . ?
C00Y P003 C00Q C012 -130.0(3) . . . . ?
C00Y P003 C015 C011 53.8(4) . . . . ?
C00Y P003 C015 C01F -127.1(4) . . . . ?
C00Z C00V C01G Fe02 62.3(3) . . . . ?
C00Z C00V C01G C01R 0.7(5) . . . . ?
C00Z C00V C01G C01S -170.5(4) . . . . ?
C00Z C01E C01R Fe02 -61.8(3) . . . . ?
C00Z C01E C01R C01G -1.5(5) . . . . ?
C00Z C01E C01R C01Y 170.7(4) . . . . ?
C010 C00T C01W C022 3.6(11) . . . . ?
C010 C014 C01M C022 2.3(10) . . . . ?
C011 C015 C01F C01L -2.0(7) . . . . ?
C011 C019 C01B C01L -0.6(8) . . . . ?
C012 C00Q C00U C01A 0.7(6) . . . . ?
C012 C013 C01C C01A 0.7(6) . . . . ?
C014 C01M C022 C01W -1.6(13) . . . . ?
C015 P003 C00Q C00U -54.6(4) . . . . ?
C015 P003 C00Q C012 124.2(3) . . . . ?
C015 P003 C00Y C00R -138.0(3) . . . . ?
C015 C011 C019 C01B -0.5(8) . . . . ?
C015 C01F C01L C01B 0.9(8) . . . . ?
C016 N00C C00O C01H -2.0(7) . . . . ?
C016 C01D C01T C01H -0.2(8) . . . . ?
C016 C01D C01T N01K 178.9(6) . . . . ?
C017 P004 C00R C00Y 73.5(3) . . . . ?
C017 P004 C00T C010 -162.2(4) . . . . ?
C017 P004 C00T C01W 20.7(6) . . . . ?
C017 C01I C01N C01J 0.7(9) . . . . ?
C017 C01O C021 C01J 0.5(9) . . . . ?
C018 N00H C00N C00M -1.6(7) . . . . ?
C018 N00H C00N C00X 176.5(4) . . . . ?
C019 C011 C015 P003 -179.1(4) . . . . ?
C019 C011 C015 C01F 1.7(7) . . . . ?
C019 C01B C01L C01F 0.4(9) . . . . ?
C01G C00V C00Z Fe02 -61.9(3) . . . . ?
C01G C00V C00Z C01E -1.5(5) . . . . ?
C01G C00V C00Z C01U 169.5(5) . . . . ?
C01I C017 C01O C021 -2.0(8) . . . . ?
C01N C01J C021 C01O 1.7(9) . . . . ?
C01O C017 C01I C01N 1.4(8) . . . . ?
C01P N00H C00N C00M -166.3(4) . . . . ?
C01P N00H C00N C00X 11.8(6) . . . . ?
C01S C01G C01R Fe02 -128.8(5) . . . . ?
C01S C01G C01R C01E 171.3(4) . . . . ?
C01S C01G C01R C01Y -0.9(8) . . . . ?
C01U C00Z C01E Fe02 128.4(5) . . . . ?
C01U C00Z C01E C01R -169.6(4) . . . . ?
C01U C00Z C01E C01V 2.2(8) . . . . ?
C01V C01E C01R Fe02 125.7(4) . . . . ?
C01V C01E C01R C01G -173.9(4) . . . . ?
C01V C01E C01R C01Y -1.8(7) . . . . ?
C01W C00T C010 C014 -2.9(9) . . . . ?
C01X C00V C00Z Fe02 132.0(5) . . . . ?
C01X C00V C00Z C01E -167.7(5) . . . . ?
C01X C00V C00Z C01U 3.4(8) . . . . ?
C01X C00V C01G Fe02 -131.6(5) . . . . ?
C01X C00V C01G C01R 166.8(5) . . . . ?
C01X C00V C01G C01S -4.3(8) . . . . ?
C020 N01K C01T C01D 177.3(7) . . . . ?
C020 N01K C01T C01H -3.6(10) . . . . ?
C021 C01J C01N C01I -2.3(8) . . . . ?
C023 N01K C01T C01D -4.7(10) . . . . ?
C023 N01K C01T C01H 174.4(6) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop oil'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_zj-cp1feo-2_sq
_database_code_depnum_ccdc_archive 'CCDC 2103451'
loop_
_audit_author_name
_audit_author_address
'Yu-Ying Yang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H102 Fe2 N10 P4 Ru, 4(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C96 H106 Cl4 F24 Fe2 N10 P8 Ru'
_chemical_formula_weight         2458.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONPFRuClFe
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3292 0.5397 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0773 2.5627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.3832(3)
_cell_length_b                   16.0057(3)
_cell_length_c                   24.4989(4)
_cell_angle_alpha                79.253(2)
_cell_angle_beta                 89.686(2)
_cell_angle_gamma                88.327(2)
_cell_volume                     5923.76(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35703
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.2660
_cell_measurement_theta_min      2.4360
_shelx_estimated_absorpt_T_max   0.487
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    3.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish red'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71749
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         55.839
_diffrn_reflns_theta_min         2.444
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  -9.00   0.50    0.31    --   -2.66  97.00  82.00   50
  2  ω     28.00  53.00   0.50    1.50    --   71.40 -97.00 -25.00   50
  3  ω    112.00 138.00   0.50    1.50    --   71.40  97.00  82.00   52
  4  ω   -135.00 -88.00   0.50    1.50    --  -76.71 -97.00 -25.00   94
  5  ω    -62.00 -36.00   0.50    1.50    --  -76.71  97.00  82.00   52
  6  ω   -107.00 -69.00   0.50    1.50    --  -76.71  97.00  82.00   76
  7  ω    -72.00  12.00   0.50    0.31    --   -2.66 -57.00 -90.00  168
  8  ω    -10.00  32.00   0.50    0.31    --   -2.66 -99.00-180.00   84
  9  ω      2.00  67.00   0.50    0.31    --   -2.66  38.00-150.00  130
 10  ω    -20.00   5.00   0.50    0.31    --   -2.66 -97.00 -25.00   50
 11  ω     -8.00  31.00   0.50    0.31    --   -2.66 -99.00  30.00   78
 12  ω     63.00 108.00   0.50    1.50    --   71.40-125.00  30.00   90
 13  ω     45.00 106.00   0.50    1.50    --   71.40 -99.00-120.00  122
 14  ω     -1.00 105.00   0.50    1.50    --   71.40 -99.00-180.00  212
 15  ω      3.00  42.00   0.50    1.50    --   71.40 -99.00-120.00   78
 16  ω    118.00 143.00   0.50    1.50    --   71.40 125.00   0.00   50
 17  ω   -107.00 -63.00   0.50    1.50    --  -76.71 125.00  90.00   88
 18  ω    -90.00  -9.00   0.50    1.50    --  -76.71  57.00  60.00  162
 19  ω   -149.00 -80.00   0.50    1.50    --  -76.71-125.00   0.00  138
 20  ω   -149.00 -60.00   0.50    1.50    --  -76.71 -57.00 -90.00  178
 21  ω   -143.00 -61.00   0.50    1.50    --  -76.71 -57.00-120.00  164
 22  ω   -147.00-115.00   0.50    1.50    --  -76.71 -99.00-180.00   64
 23  ω    -87.00 -11.00   0.50    1.50    --  -76.71  38.00  60.00  152
 24  ω   -104.00 -60.00   0.50    1.50    --  -76.71 -57.00  60.00   88
 25  ω   -147.00 -80.00   0.50    1.50    --  -76.71-125.00-150.00  134
 26  ω   -148.00-109.00   0.50    1.50    --  -76.71 -99.00  60.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0482124000
_diffrn_orient_matrix_UB_12      0.0140981000
_diffrn_orient_matrix_UB_13      -0.0463352000
_diffrn_orient_matrix_UB_21      0.0596356000
_diffrn_orient_matrix_UB_22      -0.0424026000
_diffrn_orient_matrix_UB_23      -0.0251010000
_diffrn_orient_matrix_UB_31      -0.0412899000
_diffrn_orient_matrix_UB_32      -0.0725414000
_diffrn_orient_matrix_UB_33      0.0178518000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17427
_reflns_number_total             23280
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1316
_refine_ls_number_reflns         23280
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0780
_refine_ls_restrained_S_all      1.073
_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)+(0.1646P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2384
_refine_special_details          SQUEEZE
_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
 C18-Cl7
 1.78 with sigma of 0.01
 C18-Cl4
 1.78 with sigma of 0.01
 Cl2-Cl3
 2.9 with sigma of 0.01
 Cl7-Cl4
 2.9 with sigma of 0.01
 C6-Cl2
 1.78 with sigma of 0.01
 C6-Cl3
 1.78 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00X(H00C,H00D), C011(H01A,H01B), C02L(H02B,H02E), C18(H18A,
 H18B), C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C012(H012), C013(H013), C015(H015), C019(H019), C01A(H01C), C01C(H01D),
 C01D(H01E), C01I(H01I), C01K(H01K), C01L(H01L), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C021(H021), C022(H022), C023(H023), C025(H025), C027(H027),
 C028(H028), C029(H029), C02A(H02A), C02C(H02C), C02D(H02D), C02F(H02F),
 C02G(H02G), C02J(H02J), C02N(H02N), C02P(H02P), C02Q(H02Q), C02S(H02S),
 C02T(H02T), C02U(H02U), C02W(H02W), C02Y(H02Y), C030(H030), C032(H032),
 C034(H034), C035(H035), C036(H036), C037(H037), C038(H038), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03H(H03H), C03J(H03J), C03L(H03L), C03M(H03M), C03O(H03O), C03P(H03P),
 C03R(H03R), C03U(H03U), C03V(H03V), C03Z(H1)
3.c Idealised Me refined as rotating group:
 C02M(H02H,H02I,H02K), C03Q(H03I,H03K,H03N), C03T(H03Q,H03S,H03T), C03W(H03W,
 H03X,H03Y), C03X(H03Z,H,HA), C03Y(H03,HB,HC), C043(H04A,H04B,H04C), C044(H04D,
 H04E,H04F), C047(H04G,H04H,H04I), C048(H04J,H04K,H04L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.77569(2) 0.23983(2) 0.26395(2) 0.04287(11) Uani 1 1 d . . . . .
P004 P 1.02969(7) 0.49704(6) 0.19795(4) 0.0437(2) Uani 1 1 d . . . . .
P005 P 1.00952(7) 0.46758(7) 0.32205(4) 0.0440(2) Uani 1 1 d . . . . .
P006 P 0.51064(7) 0.07062(7) 0.17612(5) 0.0493(3) Uani 1 1 d . . . . .
P007 P 0.52432(7) -0.02301(7) 0.29033(5) 0.0489(3) Uani 1 1 d . . . . .
P008 P 1.19355(11) 0.25500(10) 0.07048(6) 0.0725(4) Uani 1 1 d . . . . .
P009 P 0.79987(10) 0.05796(10) 0.57642(7) 0.0729(4) Uani 1 1 d . . . . .
P00A P 0.43226(10) 0.45611(11) 0.34899(8) 0.0780(4) Uani 1 1 d . . . . .
P00B P 0.77275(14) 0.75958(13) 0.22791(10) 0.1025(6) Uani 1 1 d . . . . .
N00H N 0.5926(2) 0.1529(2) 0.26081(15) 0.0455(8) Uani 1 1 d . . . . .
N00I N 0.9551(2) 0.3318(2) 0.26342(14) 0.0436(7) Uani 1 1 d . . . . .
N00K N 0.7169(2) 0.3536(2) 0.22047(16) 0.0470(8) Uani 1 1 d . . . . .
N00L N 0.8152(2) 0.2059(2) 0.18834(15) 0.0460(8) Uani 1 1 d . . . . .
F00M F 1.2031(3) 0.1595(2) 0.06247(19) 0.1101(13) Uani 1 1 d . . . . .
N00N N 0.7371(2) 0.2764(2) 0.33888(15) 0.0472(8) Uani 1 1 d . . . . .
F00O F 1.1801(3) 0.3515(2) 0.07874(18) 0.1010(11) Uani 1 1 d . . . . .
N00P N 0.8327(2) 0.1252(2) 0.30714(16) 0.0489(8) Uani 1 1 d . . . . .
F00Q F 1.1151(3) 0.2318(3) 0.1118(2) 0.1319(17) Uani 1 1 d . . . . .
C00T C 0.9181(3) 0.5219(3) 0.28262(19) 0.0513(10) Uani 1 1 d . . . . .
H00A H 0.874704 0.481241 0.277584 0.062 Uiso 1 1 calc R U . . .
H00B H 0.891403 0.563144 0.302451 0.062 Uiso 1 1 calc R U . . .
C00U C 0.6605(3) 0.1827(2) 0.26130(18) 0.0432(9) Uani 1 1 d . . . . .
F00V F 0.7329(3) 0.7807(3) 0.2833(2) 0.1184(14) Uani 1 1 d . . . . .
C00W C 0.8894(3) 0.2984(3) 0.26492(17) 0.0422(8) Uani 1 1 d . . . . .
C00X C 0.6155(3) 0.0124(3) 0.18941(19) 0.0517(10) Uani 1 1 d . . . . .
H00C H 0.623448 -0.025313 0.162932 0.062 Uiso 1 1 calc R U . . .
H00D H 0.662147 0.052615 0.183922 0.062 Uiso 1 1 calc R U . . .
C00Y C 0.5288(3) 0.1535(3) 0.1148(2) 0.0572(11) Uani 1 1 d . . . . .
C00Z C 1.1197(3) 0.5637(3) 0.16912(19) 0.0509(10) Uani 1 1 d . . . . .
C010 C 0.9673(3) 0.4138(3) 0.38829(17) 0.0476(9) Uani 1 1 d . . . . .
C011 C 0.6209(3) -0.0396(3) 0.2482(2) 0.0553(11) Uani 1 1 d . . . . .
H01A H 0.672322 -0.024109 0.266302 0.066 Uiso 1 1 calc R U . . .
H01B H 0.626934 -0.099487 0.246257 0.066 Uiso 1 1 calc R U . . .
C012 C 1.1982(3) 0.3967(3) 0.2674(2) 0.0545(11) Uani 1 1 d . . . . .
H012 H 1.223160 0.449107 0.266957 0.065 Uiso 1 1 calc R U . . .
C013 C 0.9569(3) 0.3257(3) 0.39869(19) 0.0543(10) Uani 1 1 d . . . . .
H013 H 0.972901 0.294149 0.371797 0.065 Uiso 1 1 calc R U . . .
F014 F 1.2612(4) 0.2418(3) 0.1182(2) 0.148(2) Uani 1 1 d . . . . .
C015 C 1.1781(3) 0.3608(3) 0.2204(2) 0.0541(11) Uani 1 1 d . . . . .
H015 H 1.188143 0.385349 0.183475 0.065 Uiso 1 1 calc R U . . .
C016 C 0.5593(3) -0.0371(3) 0.3624(2) 0.0535(11) Uani 1 1 d . . . . .
C017 C 0.9788(3) 0.4738(3) 0.13621(18) 0.0463(9) Uani 1 1 d . . . . .
N018 N 0.6487(3) 0.3539(4) 0.4847(2) 0.0813(14) Uani 1 1 d . . . . .
C019 C 1.1546(3) 0.5564(3) 0.1179(2) 0.0553(11) Uani 1 1 d . . . . .
H019 H 1.130369 0.519798 0.097244 0.066 Uiso 1 1 calc R U . . .
C01A C 0.7427(3) 0.3562(3) 0.3478(2) 0.0542(11) Uani 1 1 d . . . . .
H01C H 0.767303 0.395705 0.319806 0.065 Uiso 1 1 calc R U . . .
C01B C 0.4372(3) -0.0007(3) 0.15121(19) 0.0511(10) Uani 1 1 d . . . . .
C01C C 0.8254(3) 0.0508(3) 0.2897(2) 0.0545(11) Uani 1 1 d . . . . .
H01D H 0.802379 0.052561 0.254439 0.065 Uiso 1 1 calc R U . . .
C01D C 0.6365(3) -0.0051(3) 0.3766(2) 0.0593(12) Uani 1 1 d . . . . .
H01E H 0.673033 0.022301 0.349019 0.071 Uiso 1 1 calc R U . . .
F01E F 0.7769(4) 0.0300(4) 0.63958(19) 0.150(2) Uani 1 1 d . . . . .
F01F F 0.7966(4) 0.8565(3) 0.2100(2) 0.1355(17) Uani 1 1 d . . . . .
N01G N 0.9022(3) -0.1094(3) 0.4063(2) 0.0753(13) Uani 1 1 d . . . . .
F01H F 0.6824(3) 0.7819(3) 0.1977(2) 0.1361(17) Uani 1 1 d . . . . .
C01I C 0.8953(3) 0.1734(3) 0.1805(2) 0.0544(11) Uani 1 1 d . . . . .
H01I H 0.934038 0.165800 0.210180 0.065 Uiso 1 1 calc R U . . .
C01J C 0.8844(3) -0.0344(3) 0.3733(2) 0.0617(13) Uani 1 1 d . . . . .
C01K C 0.7155(3) 0.3843(3) 0.3941(2) 0.0637(13) Uani 1 1 d . . . . .
H01K H 0.722216 0.441019 0.396596 0.076 Uiso 1 1 calc R U . . .
C01L C 0.7613(3) 0.2148(3) 0.1448(2) 0.0554(11) Uani 1 1 d . . . . .
H01L H 0.705183 0.235786 0.149099 0.066 Uiso 1 1 calc R U . . .
C01M C 1.1381(3) 0.2660(3) 0.2965(2) 0.0551(11) Uani 1 1 d . . . . .
C01N C 0.6419(3) 0.5128(3) 0.1673(2) 0.0625(12) Uani 1 1 d . . . . .
N01O N 0.6081(3) 0.5886(3) 0.1433(2) 0.0852(15) Uani 1 1 d . . . . .
C01P C 0.4575(3) -0.0861(3) 0.1543(2) 0.0625(12) Uani 1 1 d . . . . .
H01P H 0.511853 -0.108095 0.167064 0.075 Uiso 1 1 calc R U . . .
C01Q C 0.6015(3) 0.4600(3) 0.2122(2) 0.0620(12) Uani 1 1 d . . . . .
H01Q H 0.548461 0.477098 0.225618 0.074 Uiso 1 1 calc R U . . .
C01R C 0.9228(3) 0.2851(3) 0.4491(2) 0.0623(12) Uani 1 1 d . . . . .
H01R H 0.916239 0.226542 0.455559 0.075 Uiso 1 1 calc R U . . .
C01S C 0.8971(3) 0.0440(3) 0.3902(2) 0.0657(13) Uani 1 1 d . . . . .
H01S H 0.923524 0.044724 0.424160 0.079 Uiso 1 1 calc R U . . .
F01T F 0.8222(4) 0.0792(4) 0.5138(2) 0.160(2) Uani 1 1 d . . . . .
F01U F 0.7503(4) 0.6622(3) 0.2445(3) 0.151(2) Uani 1 1 d . . . . .
C01V C 0.8492(3) -0.0271(3) 0.3196(2) 0.0590(12) Uani 1 1 d . . . . .
H01V H 0.842156 -0.075589 0.304524 0.071 Uiso 1 1 calc R U . . .
C01W C 0.9837(3) 0.3924(3) 0.12342(19) 0.0518(10) Uani 1 1 d . . . . .
H01W H 1.011238 0.347927 0.147620 0.062 Uiso 1 1 calc R U . . .
C01X C 0.7018(3) 0.2218(3) 0.3819(2) 0.0569(11) Uani 1 1 d . . . . .
H01X H 0.696207 0.165456 0.378036 0.068 Uiso 1 1 calc R U . . .
C01Y C 0.4187(3) 0.2286(3) 0.2684(2) 0.0592(12) Uani 1 1 d . . . . .
H01Y H 0.446333 0.280453 0.262357 0.071 Uiso 1 1 calc R U . . .
C01Z C 0.5380(3) 0.2379(3) 0.1202(3) 0.0674(13) Uani 1 1 d . . . . .
H01Z H 0.531115 0.253306 0.154777 0.081 Uiso 1 1 calc R U . . .
F020 F 1.1253(5) 0.2709(3) 0.0229(2) 0.156(2) Uani 1 1 d . . . . .
C021 C 1.1731(3) 0.3377(3) 0.3155(2) 0.0538(10) Uani 1 1 d . . . . .
H021 H 1.178431 0.344310 0.352239 0.065 Uiso 1 1 calc R U . . .
C022 C 0.8710(3) 0.1183(3) 0.3574(2) 0.0572(11) Uani 1 1 d . . . . .
H022 H 0.880081 0.168339 0.370418 0.069 Uiso 1 1 calc R U . . .
C023 C 1.1566(3) 0.5362(3) 0.3597(2) 0.0615(12) Uani 1 1 d . . . . .
H023 H 1.180523 0.481465 0.362598 0.074 Uiso 1 1 calc R U . . .
F024 F 0.3473(3) 0.4087(5) 0.3625(3) 0.195(3) Uani 1 1 d . . . . .
C025 C 1.1583(4) 0.6172(4) 0.2003(2) 0.0805(18) Uani 1 1 d . . . . .
H025 H 1.136197 0.622306 0.234929 0.097 Uiso 1 1 calc R U . . .
C026 C 1.0727(3) 0.5529(3) 0.34001(18) 0.0502(10) Uani 1 1 d . . . . .
C027 C 1.1409(3) 0.2829(3) 0.23900(19) 0.0503(10) Uani 1 1 d . . . . .
H027 H 1.120885 0.247129 0.216236 0.060 Uiso 1 1 calc R U . . .
C028 C 0.9018(3) 0.5235(4) 0.0503(2) 0.0703(14) Uani 1 1 d . . . . .
H028 H 0.874275 0.567443 0.025738 0.084 Uiso 1 1 calc R U . . .
C029 C 0.6396(3) 0.3840(3) 0.2363(2) 0.0549(11) Uani 1 1 d . . . . .
H029 H 0.610397 0.350859 0.265540 0.066 Uiso 1 1 calc R U . . .
C02A C 0.3437(3) 0.1142(3) 0.2537(3) 0.0677(14) Uani 1 1 d . . . . .
H02A H 0.313511 0.076466 0.236738 0.081 Uiso 1 1 calc R U . . .
F02B F 0.8879(3) 0.0087(4) 0.5869(2) 0.144(2) Uani 1 1 d . . . . .
C02C C 0.8992(4) 0.3294(4) 0.4889(2) 0.0717(15) Uani 1 1 d . . . . .
H02C H 0.875869 0.301766 0.522290 0.086 Uiso 1 1 calc R U . . .
C02D C 0.9231(3) 0.1510(3) 0.1327(2) 0.0593(12) Uani 1 1 d . . . . .
H02D H 0.978942 0.127977 0.130696 0.071 Uiso 1 1 calc R U . . .
F02E F 0.8144(4) 0.7392(4) 0.1722(2) 0.1447(19) Uani 1 1 d . . . . .
C02F C 0.3724(3) 0.1947(3) 0.2272(2) 0.0639(12) Uani 1 1 d . . . . .
H02F H 0.363140 0.220573 0.190373 0.077 Uiso 1 1 calc R U . . .
C02G C 0.7206(3) 0.4797(3) 0.1506(2) 0.0632(12) Uani 1 1 d . . . . .
H02G H 0.750617 0.510129 0.120619 0.076 Uiso 1 1 calc R U . . .
F02H F 0.5182(4) 0.5041(4) 0.3331(3) 0.175(3) Uani 1 1 d . . . . .
C02I C 0.6776(3) 0.3290(4) 0.4383(2) 0.0626(12) Uani 1 1 d . . . . .
C02J C 0.3681(3) 0.1007(3) 0.3091(3) 0.0674(14) Uani 1 1 d . . . . .
H02J H 0.355085 0.052962 0.335502 0.081 Uiso 1 1 calc R U . . .
C02K C 0.4571(3) -0.1147(3) 0.2897(2) 0.0605(12) Uani 1 1 d . . . . .
C02L C 0.9513(3) 0.5668(3) 0.2263(2) 0.0569(11) Uani 1 1 d . . . . .
H02B H 0.979122 0.618906 0.230326 0.068 Uiso 1 1 calc R U . . .
H02E H 0.902871 0.581562 0.200798 0.068 Uiso 1 1 calc R U . . .
C02M C 1.1073(4) 0.1870(3) 0.3338(3) 0.0762(16) Uani 1 1 d . . . . .
H02H H 1.149686 0.141683 0.334161 0.114 Uiso 1 1 calc R U . . .
H02I H 1.052936 0.171065 0.320228 0.114 Uiso 1 1 calc R U . . .
H02K H 1.099608 0.197809 0.370775 0.114 Uiso 1 1 calc R U . . .
C02N C 0.9472(3) 0.3781(4) 0.0743(2) 0.0641(13) Uani 1 1 d . . . . .
H02N H 0.950416 0.323942 0.065630 0.077 Uiso 1 1 calc R U . . .
F02O F 0.8632(3) 0.7370(3) 0.2574(2) 0.1379(18) Uani 1 1 d . . . . .
C02P C 0.9383(3) 0.5389(3) 0.0990(2) 0.0585(11) Uani 1 1 d . . . . .
H02P H 0.935585 0.593684 0.106686 0.070 Uiso 1 1 calc R U . . .
C02Q C 0.9436(3) 0.4591(3) 0.4296(2) 0.0630(12) Uani 1 1 d . . . . .
H02Q H 0.950226 0.517709 0.423748 0.076 Uiso 1 1 calc R U . . .
F02R F 0.4723(4) 0.3952(4) 0.4010(3) 0.177(3) Uani 1 1 d . . . . .
C02S C 0.6739(3) 0.2440(3) 0.4307(2) 0.0640(12) Uani 1 1 d . . . . .
H02S H 0.652335 0.202717 0.458921 0.077 Uiso 1 1 calc R U . . .
C02T C 0.5277(5) -0.0824(4) 0.4596(3) 0.0885(19) Uani 1 1 d . . . . .
H02T H 0.490888 -0.108199 0.487589 0.106 Uiso 1 1 calc R U . . .
C02U C 0.7832(3) 0.1953(4) 0.0948(2) 0.0663(13) Uani 1 1 d . . . . .
H02U H 0.742409 0.203468 0.066315 0.080 Uiso 1 1 calc R U . . .
C02V C 0.4158(3) 0.1708(3) 0.3197(2) 0.0607(12) Uani 1 1 d . . . . .
C02W C 0.5041(4) -0.0757(4) 0.4047(2) 0.0711(15) Uani 1 1 d . . . . .
H02W H 0.451405 -0.096934 0.395780 0.085 Uiso 1 1 calc R U . . .
C02X C 0.8677(4) 0.1624(3) 0.0854(2) 0.0668(13) Uani 1 1 d . . . . .
C02Y C 0.5396(4) 0.1317(4) 0.0635(3) 0.0850(18) Uani 1 1 d . . . . .
H02Y H 0.534414 0.075406 0.059542 0.102 Uiso 1 1 calc R U . . .
N02Z N 0.8928(4) 0.1445(4) 0.0369(2) 0.0907(16) Uani 1 1 d . . . . .
C030 C 0.9068(4) 0.4429(4) 0.0388(2) 0.0709(14) Uani 1 1 d . . . . .
H030 H 0.882100 0.432403 0.006290 0.085 Uiso 1 1 calc R U . . .
F031 F 0.4582(5) 0.3943(4) 0.3117(3) 0.207(4) Uani 1 1 d . . . . .
C032 C 0.3560(3) 0.0315(3) 0.1300(2) 0.0660(13) Uani 1 1 d . . . . .
H032 H 0.342748 0.089333 0.126522 0.079 Uiso 1 1 calc R U . . .
F033 F 1.2634(5) 0.2841(4) 0.0267(3) 0.177(3) Uani 1 1 d . . . . .
C034 C 1.2058(4) 0.5988(4) 0.3750(3) 0.0763(16) Uani 1 1 d . . . . .
H034 H 1.261852 0.586201 0.388735 0.092 Uiso 1 1 calc R U . . .
C035 C 0.5569(4) 0.2973(4) 0.0754(3) 0.0821(18) Uani 1 1 d . . . . .
H035 H 0.563946 0.353376 0.079322 0.099 Uiso 1 1 calc R U . . .
C036 C 0.7541(3) 0.4034(3) 0.1777(2) 0.0542(11) Uani 1 1 d . . . . .
H036 H 0.807196 0.384797 0.165266 0.065 Uiso 1 1 calc R U . . .
C037 C 0.5007(4) -0.1939(3) 0.2987(3) 0.0813(17) Uani 1 1 d . . . . .
H037 H 0.560612 -0.197957 0.304126 0.098 Uiso 1 1 calc R U . . .
C038 C 0.9101(4) 0.4168(4) 0.4793(2) 0.0770(16) Uani 1 1 d . . . . .
H038 H 0.894585 0.447351 0.506779 0.092 Uiso 1 1 calc R U . . .
F039 F 0.3872(5) 0.5166(4) 0.3002(2) 0.174(3) Uani 1 1 d . . . . .
C03A C 0.4529(5) -0.2669(4) 0.2993(3) 0.091(2) Uani 1 1 d . . . . .
H03A H 0.480979 -0.320052 0.305209 0.109 Uiso 1 1 calc R U . . .
C03B C 0.6598(4) -0.0136(4) 0.4319(2) 0.0758(15) Uani 1 1 d . . . . .
H03B H 0.712864 0.006236 0.441384 0.091 Uiso 1 1 calc R U . . .
C03C C 0.3957(4) -0.1395(3) 0.1381(3) 0.0740(15) Uani 1 1 d . . . . .
H03C H 0.409174 -0.197064 0.140543 0.089 Uiso 1 1 calc R U . . .
C03D C 0.3700(4) -0.1100(3) 0.2826(2) 0.0695(14) Uani 1 1 d . . . . .
H03D H 0.341016 -0.057309 0.276027 0.083 Uiso 1 1 calc R U . . .
C03E C 1.1706(5) 0.6809(4) 0.3698(3) 0.0795(18) Uani 1 1 d . . . . .
H03E H 1.203838 0.724146 0.378637 0.095 Uiso 1 1 calc R U . . .
C03F C 0.6038(5) -0.0518(4) 0.4730(3) 0.0880(18) Uani 1 1 d . . . . .
H03F H 0.618855 -0.056288 0.510162 0.106 Uiso 1 1 calc R U . . .
C03G C 0.5659(5) 0.2754(5) 0.0242(3) 0.100(2) Uani 1 1 d . . . . .
H03G H 0.577562 0.317193 -0.006563 0.120 Uiso 1 1 calc R U . . .
C03H C 0.3169(4) -0.1083(4) 0.1190(3) 0.0798(17) Uani 1 1 d . . . . .
H03H H 0.276275 -0.144607 0.109019 0.096 Uiso 1 1 calc R U . . .
F03I F 0.4153(4) 0.5233(5) 0.3865(3) 0.170(2) Uani 1 1 d . . . . .
C03J C 1.0885(5) 0.6974(3) 0.3519(3) 0.0797(17) Uani 1 1 d . . . . .
H03J H 1.064615 0.752034 0.349553 0.096 Uiso 1 1 calc R U . . .
C03L C 0.3650(5) -0.2604(4) 0.2912(3) 0.094(2) Uani 1 1 d . . . . .
H03L H 0.333809 -0.308869 0.289970 0.113 Uiso 1 1 calc R U . . .
C03M C 1.2254(3) 0.6037(3) 0.0977(3) 0.0697(14) Uani 1 1 d . . . . .
H03M H 1.248601 0.598667 0.063319 0.084 Uiso 1 1 calc R U . . .
F03N F 0.8468(5) 0.1375(3) 0.5861(3) 0.189(3) Uani 1 1 d . . . . .
C03O C 1.0388(4) 0.6349(3) 0.3369(2) 0.0697(14) Uani 1 1 d . . . . .
H03O H 0.981999 0.647813 0.324694 0.084 Uiso 1 1 calc R U . . .
C03P C 1.2616(4) 0.6573(4) 0.1273(3) 0.0796(17) Uani 1 1 d . . . . .
H03P H 1.307878 0.690190 0.112349 0.096 Uiso 1 1 calc R U . . .
C03Q C 0.4565(4) 0.1816(4) 0.3726(3) 0.0822(17) Uani 1 1 d . . . . .
H03I H 0.497072 0.226866 0.365256 0.123 Uiso 1 1 calc R U . . .
H03K H 0.486607 0.129764 0.389100 0.123 Uiso 1 1 calc R U . . .
H03N H 0.412332 0.195327 0.397531 0.123 Uiso 1 1 calc R U . . .
C03R C 1.2311(5) 0.6634(5) 0.1785(3) 0.102(3) Uani 1 1 d . . . . .
H03R H 1.258327 0.698117 0.199300 0.122 Uiso 1 1 calc R U . . .
F03S F 0.7573(5) -0.0287(4) 0.5705(3) 0.181(3) Uani 1 1 d . . . . .
C03T C 0.6036(6) 0.2969(6) 0.5274(3) 0.111(3) Uani 1 1 d . . . . .
H03Q H 0.551030 0.279518 0.512429 0.166 Uiso 1 1 calc R U . . .
H03S H 0.589711 0.325463 0.557630 0.166 Uiso 1 1 calc R U . . .
H03T H 0.640223 0.247741 0.540644 0.166 Uiso 1 1 calc R U . . .
C03U C 0.2960(4) -0.0208(4) 0.1143(3) 0.0819(17) Uani 1 1 d . . . . .
H03U H 0.242042 0.001019 0.100620 0.098 Uiso 1 1 calc R U . . .
C03V C 0.3233(4) -0.1839(4) 0.2850(3) 0.0851(19) Uani 1 1 d . . . . .
H03V H 0.263019 -0.180408 0.282279 0.102 Uiso 1 1 calc R U . . .
C03W C 0.5359(5) 0.6293(4) 0.1685(4) 0.114(3) Uani 1 1 d . . . . .
H03W H 0.481939 0.615727 0.153216 0.171 Uiso 1 1 calc R U . . .
H03X H 0.542311 0.689894 0.160939 0.171 Uiso 1 1 calc R U . . .
H03Y H 0.536078 0.609135 0.207956 0.171 Uiso 1 1 calc R U . . .
C03X C 0.9334(4) -0.1143(5) 0.4627(3) 0.097(2) Uani 1 1 d . . . . .
H03Z H 0.995464 -0.122778 0.463521 0.146 Uiso 1 1 calc R U . . .
H H 0.907099 -0.161130 0.486714 0.146 Uiso 1 1 calc R U . . .
HA H 0.918287 -0.062356 0.475133 0.146 Uiso 1 1 calc R U . . .
C03Y C 0.8385(7) 0.1617(7) -0.0108(3) 0.136(3) Uani 1 1 d . . . . .
H03 H 0.787979 0.127385 -0.004406 0.204 Uiso 1 1 calc R U . . .
HB H 0.869888 0.148610 -0.042255 0.204 Uiso 1 1 calc R U . . .
HC H 0.820876 0.220769 -0.017951 0.204 Uiso 1 1 calc R U . . .
C03Z C 0.5580(5) 0.1933(6) 0.0178(3) 0.101(2) Uani 1 1 d . . . . .
H1 H 0.564967 0.178786 -0.017067 0.121 Uiso 1 1 calc R U . . .
F041 F 0.7103(4) 0.1007(6) 0.5657(5) 0.281(6) Uani 1 1 d . . . . .
C043 C 0.8771(6) -0.1889(4) 0.3874(3) 0.109(3) Uani 1 1 d . . . . .
H04A H 0.815053 -0.193502 0.389113 0.163 Uiso 1 1 calc R U . . .
H04B H 0.903813 -0.237261 0.411150 0.163 Uiso 1 1 calc R U . . .
H04C H 0.896416 -0.187038 0.349898 0.163 Uiso 1 1 calc R U . . .
C044 C 0.6420(6) 0.4448(5) 0.4860(3) 0.105(2) Uani 1 1 d . . . . .
H04D H 0.696040 0.470805 0.474058 0.158 Uiso 1 1 calc R U . . .
H04E H 0.629480 0.452504 0.523227 0.158 Uiso 1 1 calc R U . . .
H04F H 0.596165 0.470835 0.461672 0.158 Uiso 1 1 calc R U . . .
C047 C 0.6504(6) 0.6400(5) 0.0963(4) 0.122(3) Uani 1 1 d . . . . .
H04G H 0.706924 0.654739 0.107213 0.183 Uiso 1 1 calc R U . . .
H04H H 0.616024 0.691008 0.083842 0.183 Uiso 1 1 calc R U . . .
H04I H 0.656169 0.608496 0.066720 0.183 Uiso 1 1 calc R U . . .
C048 C 0.9787(6) 0.1083(6) 0.0291(4) 0.124(3) Uani 1 1 d . . . . .
H04J H 1.021630 0.150171 0.030527 0.185 Uiso 1 1 calc R U . . .
H04K H 0.981274 0.091066 -0.006385 0.185 Uiso 1 1 calc R U . . .
H04L H 0.989855 0.059812 0.057968 0.185 Uiso 1 1 calc R U . . .
Fe1 Fe 1.06496(4) 0.38279(4) 0.26450(2) 0.03942(15) Uani 1 1 d . . . . .
Fe2 Fe 0.47813(4) 0.11184(4) 0.25668(3) 0.04594(17) Uani 1 1 d . . . . .
Cl4 Cl 1.1562(2) 0.3627(2) 0.47520(12) 0.1545(10) Uani 1 1 d D . . . .
Cl7 Cl 1.2587(3) 0.2216(3) 0.4598(2) 0.244(2) Uani 1 1 d D . . . .
C18 C 1.2629(7) 0.3207(6) 0.4830(5) 0.207(7) Uani 1 1 d D . . . .
H18A H 1.280973 0.312061 0.521601 0.248 Uiso 1 1 calc R U . . .
H18B H 1.302979 0.358359 0.460631 0.248 Uiso 1 1 calc R U . . .
Cl2 Cl 0.6225(2) -0.1034(2) 0.04822(15) 0.1655(11) Uani 1 1 d D . . . .
Cl3 Cl 0.7882(3) -0.0338(2) 0.0616(2) 0.2166(18) Uani 1 1 d D . . . .
C6 C 0.7319(5) -0.1251(4) 0.0601(4) 0.123(3) Uani 1 1 d D . . . .
H6A H 0.755570 -0.152674 0.030986 0.148 Uiso 1 1 calc R U . . .
H6B H 0.739512 -0.164015 0.095207 0.148 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 N00K 2.111(4) . ?
Ru01 N00L 2.107(4) . ?
Ru01 N00N 2.106(4) . ?
Ru01 N00P 2.109(4) . ?
Ru01 C00U 2.025(4) . ?
Ru01 C00W 2.010(4) . ?
P004 C00Z 1.830(4) . ?
P004 C017 1.811(4) . ?
P004 C02L 1.839(5) . ?
P004 Fe1 2.2663(12) . ?
P005 C00T 1.816(5) . ?
P005 C010 1.816(4) . ?
P005 C026 1.819(4) . ?
P005 Fe1 2.2782(12) . ?
P006 C00X 1.839(5) . ?
P006 C00Y 1.836(5) . ?
P006 C01B 1.815(4) . ?
P006 Fe2 2.2442(13) . ?
P007 C011 1.845(4) . ?
P007 C016 1.820(5) . ?
P007 C02K 1.822(4) . ?
P007 Fe2 2.2575(13) . ?
P008 F00M 1.580(4) . ?
P008 F00O 1.602(4) . ?
P008 F00Q 1.579(5) . ?
P008 F014 1.550(5) . ?
P008 F020 1.555(5) . ?
P008 F033 1.533(5) . ?
P009 F01E 1.570(5) . ?
P009 F01T 1.547(5) . ?
P009 F02B 1.545(5) . ?
P009 F03N 1.539(5) . ?
P009 F03S 1.582(5) . ?
P009 F041 1.522(6) . ?
P00A F024 1.535(5) . ?
P00A F02H 1.560(5) . ?
P00A F02R 1.569(6) . ?
P00A F031 1.512(5) . ?
P00A F039 1.545(6) . ?
P00A F03I 1.555(5) . ?
P00B F00V 1.576(5) . ?
P00B F01F 1.585(5) . ?
P00B F01H 1.578(5) . ?
P00B F01U 1.584(5) . ?
P00B F02E 1.589(5) . ?
P00B F02O 1.573(5) . ?
N00H C00U 1.161(5) . ?
N00H Fe2 1.908(3) . ?
N00I C00W 1.155(5) . ?
N00I Fe1 1.900(3) . ?
N00K C029 1.354(6) . ?
N00K C036 1.332(5) . ?
N00L C01I 1.350(6) . ?
N00L C01L 1.337(6) . ?
N00N C01A 1.339(5) . ?
N00N C01X 1.360(6) . ?
N00P C01C 1.347(5) . ?
N00P C022 1.351(6) . ?
C00T H00A 0.9700 . ?
C00T H00B 0.9700 . ?
C00T C02L 1.526(6) . ?
C00X H00C 0.9700 . ?
C00X H00D 0.9700 . ?
C00X C011 1.524(7) . ?
C00Y C01Z 1.394(7) . ?
C00Y C02Y 1.372(8) . ?
C00Z C019 1.385(6) . ?
C00Z C025 1.395(6) . ?
C010 C013 1.398(6) . ?
C010 C02Q 1.392(6) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C012 H012 0.9300 . ?
C012 C015 1.420(7) . ?
C012 C021 1.425(7) . ?
C012 Fe1 2.072(4) . ?
C013 H013 0.9300 . ?
C013 C01R 1.392(6) . ?
C015 H015 0.9300 . ?
C015 C027 1.385(6) . ?
C015 Fe1 2.099(4) . ?
C016 C01D 1.379(7) . ?
C016 C02W 1.401(6) . ?
C017 C01W 1.396(6) . ?
C017 C02P 1.386(6) . ?
N018 C02I 1.341(7) . ?
N018 C03T 1.443(8) . ?
N018 C044 1.462(9) . ?
C019 H019 0.9300 . ?
C019 C03M 1.382(6) . ?
C01A H01C 0.9300 . ?
C01A C01K 1.356(7) . ?
C01B C01P 1.381(7) . ?
C01B C032 1.402(7) . ?
C01C H01D 0.9300 . ?
C01C C01V 1.364(7) . ?
C01D H01E 0.9300 . ?
C01D C03B 1.382(8) . ?
N01G C01J 1.339(6) . ?
N01G C03X 1.453(9) . ?
N01G C043 1.493(8) . ?
C01I H01I 0.9300 . ?
C01I C02D 1.351(7) . ?
C01J C01S 1.412(7) . ?
C01J C01V 1.408(8) . ?
C01K H01K 0.9300 . ?
C01K C02I 1.401(7) . ?
C01L H01L 0.9300 . ?
C01L C02U 1.359(7) . ?
C01M C021 1.436(6) . ?
C01M C027 1.384(7) . ?
C01M C02M 1.503(7) . ?
C01M Fe1 2.171(5) . ?
C01N N01O 1.337(7) . ?
C01N C01Q 1.410(7) . ?
C01N C02G 1.398(7) . ?
N01O C03W 1.464(9) . ?
N01O C047 1.447(9) . ?
C01P H01P 0.9300 . ?
C01P C03C 1.404(6) . ?
C01Q H01Q 0.9300 . ?
C01Q C029 1.366(7) . ?
C01R H01R 0.9300 . ?
C01R C02C 1.349(8) . ?
C01S H01S 0.9300 . ?
C01S C022 1.358(7) . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01W C02N 1.391(7) . ?
C01X H01X 0.9300 . ?
C01X C02S 1.372(7) . ?
C01Y H01Y 0.9300 . ?
C01Y C02F 1.433(7) . ?
C01Y C02V 1.417(7) . ?
C01Y Fe2 2.123(5) . ?
C01Z H01Z 0.9300 . ?
C01Z C035 1.347(8) . ?
C021 H021 0.9300 . ?
C021 Fe1 2.114(4) . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C023 C026 1.381(7) . ?
C023 C034 1.382(7) . ?
C025 H025 0.9300 . ?
C025 C03R 1.406(7) . ?
C026 C03O 1.387(7) . ?
C027 H027 0.9300 . ?
C027 Fe1 2.138(4) . ?
C028 H028 0.9300 . ?
C028 C02P 1.385(7) . ?
C028 C030 1.371(8) . ?
C029 H029 0.9300 . ?
C02A H02A 0.9300 . ?
C02A C02F 1.412(7) . ?
C02A C02J 1.387(8) . ?
C02A Fe2 2.068(4) . ?
C02C H02C 0.9300 . ?
C02C C038 1.389(8) . ?
C02D H02D 0.9300 . ?
C02D C02X 1.423(8) . ?
C02F H02F 0.9300 . ?
C02F Fe2 2.110(5) . ?
C02G H02G 0.9300 . ?
C02G C036 1.364(7) . ?
C02I C02S 1.409(7) . ?
C02J H02J 0.9300 . ?
C02J C02V 1.421(7) . ?
C02J Fe2 2.112(5) . ?
C02K C037 1.399(8) . ?
C02K C03D 1.350(7) . ?
C02L H02B 0.9700 . ?
C02L H02E 0.9700 . ?
C02M H02H 0.9600 . ?
C02M H02I 0.9600 . ?
C02M H02K 0.9600 . ?
C02N H02N 0.9300 . ?
C02N C030 1.360(8) . ?
C02P H02P 0.9300 . ?
C02Q H02Q 0.9300 . ?
C02Q C038 1.384(7) . ?
C02S H02S 0.9300 . ?
C02T H02T 0.9300 . ?
C02T C02W 1.380(9) . ?
C02T C03F 1.347(9) . ?
C02U H02U 0.9300 . ?
C02U C02X 1.421(8) . ?
C02V C03Q 1.483(8) . ?
C02V Fe2 2.160(5) . ?
C02W H02W 0.9300 . ?
C02X N02Z 1.327(7) . ?
C02Y H02Y 0.9300 . ?
C02Y C03Z 1.381(9) . ?
N02Z C03Y 1.420(10) . ?
N02Z C048 1.452(10) . ?
C030 H030 0.9300 . ?
C032 H032 0.9300 . ?
C032 C03U 1.368(7) . ?
C034 H034 0.9300 . ?
C034 C03E 1.390(9) . ?
C035 H035 0.9300 . ?
C035 C03G 1.369(10) . ?
C036 H036 0.9300 . ?
C037 H037 0.9300 . ?
C037 C03A 1.396(7) . ?
C038 H038 0.9300 . ?
C03A H03A 0.9300 . ?
C03A C03L 1.366(10) . ?
C03B H03B 0.9300 . ?
C03B C03F 1.388(8) . ?
C03C H03C 0.9300 . ?
C03C C03H 1.348(8) . ?
C03D H03D 0.9300 . ?
C03D C03V 1.392(7) . ?
C03E H03E 0.9300 . ?
C03E C03J 1.342(9) . ?
C03F H03F 0.9300 . ?
C03G H03G 0.9300 . ?
C03G C03Z 1.362(11) . ?
C03H H03H 0.9300 . ?
C03H C03U 1.412(8) . ?
C03J H03J 0.9300 . ?
C03J C03O 1.381(8) . ?
C03L H03L 0.9300 . ?
C03L C03V 1.349(10) . ?
C03M H03M 0.9300 . ?
C03M C03P 1.354(8) . ?
C03O H03O 0.9300 . ?
C03P H03P 0.9300 . ?
C03P C03R 1.358(9) . ?
C03Q H03I 0.9600 . ?
C03Q H03K 0.9600 . ?
C03Q H03N 0.9600 . ?
C03R H03R 0.9300 . ?
C03T H03Q 0.9600 . ?
C03T H03S 0.9600 . ?
C03T H03T 0.9600 . ?
C03U H03U 0.9300 . ?
C03V H03V 0.9300 . ?
C03W H03W 0.9600 . ?
C03W H03X 0.9600 . ?
C03W H03Y 0.9600 . ?
C03X H03Z 0.9600 . ?
C03X H 0.9600 . ?
C03X HA 0.9600 . ?
C03Y H03 0.9600 . ?
C03Y HB 0.9600 . ?
C03Y HC 0.9600 . ?
C03Z H1 0.9300 . ?
C043 H04A 0.9600 . ?
C043 H04B 0.9600 . ?
C043 H04C 0.9600 . ?
C044 H04D 0.9600 . ?
C044 H04E 0.9600 . ?
C044 H04F 0.9600 . ?
C047 H04G 0.9600 . ?
C047 H04H 0.9600 . ?
C047 H04I 0.9600 . ?
C048 H04J 0.9600 . ?
C048 H04K 0.9600 . ?
C048 H04L 0.9600 . ?
Cl4 C18 1.753(9) . ?
Cl7 C18 1.786(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
Cl2 C6 1.722(7) . ?
Cl3 C6 1.727(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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
N00L Ru01 N00K 90.44(14) . . ?
N00L Ru01 N00P 89.43(14) . . ?
N00N Ru01 N00K 88.68(14) . . ?
N00N Ru01 N00L 178.77(13) . . ?
N00N Ru01 N00P 91.46(14) . . ?
N00P Ru01 N00K 179.11(12) . . ?
C00U Ru01 N00K 88.56(15) . . ?
C00U Ru01 N00L 91.44(14) . . ?
C00U Ru01 N00N 89.40(15) . . ?
C00U Ru01 N00P 90.56(15) . . ?
C00W Ru01 N00K 90.30(14) . . ?
C00W Ru01 N00L 87.92(14) . . ?
C00W Ru01 N00N 91.23(14) . . ?
C00W Ru01 N00P 90.58(15) . . ?
C00W Ru01 C00U 178.69(17) . . ?
C00Z P004 C02L 106.5(2) . . ?
C00Z P004 Fe1 116.24(15) . . ?
C017 P004 C00Z 102.43(19) . . ?
C017 P004 C02L 105.5(2) . . ?
C017 P004 Fe1 115.76(14) . . ?
C02L P004 Fe1 109.46(16) . . ?
C00T P005 C026 104.4(2) . . ?
C00T P005 Fe1 102.83(15) . . ?
C010 P005 C00T 107.2(2) . . ?
C010 P005 C026 103.92(19) . . ?
C010 P005 Fe1 116.42(14) . . ?
C026 P005 Fe1 120.83(14) . . ?
C00X P006 Fe2 104.32(15) . . ?
C00Y P006 C00X 105.3(2) . . ?
C00Y P006 Fe2 118.02(16) . . ?
C01B P006 C00X 106.6(2) . . ?
C01B P006 C00Y 103.7(2) . . ?
C01B P006 Fe2 117.86(15) . . ?
C011 P007 Fe2 104.69(15) . . ?
C016 P007 C011 107.5(2) . . ?
C016 P007 C02K 103.3(2) . . ?
C016 P007 Fe2 112.15(15) . . ?
C02K P007 C011 105.5(2) . . ?
C02K P007 Fe2 122.82(19) . . ?
F00M P008 F00O 177.9(3) . . ?
F00Q P008 F00M 90.7(3) . . ?
F00Q P008 F00O 87.6(2) . . ?
F014 P008 F00M 93.0(3) . . ?
F014 P008 F00O 88.4(3) . . ?
F014 P008 F00Q 92.8(4) . . ?
F014 P008 F020 178.4(3) . . ?
F020 P008 F00M 88.7(3) . . ?
F020 P008 F00O 90.0(2) . . ?
F020 P008 F00Q 87.1(4) . . ?
F033 P008 F00M 92.4(3) . . ?
F033 P008 F00O 89.2(3) . . ?
F033 P008 F00Q 174.2(4) . . ?
F033 P008 F014 92.0(4) . . ?
F033 P008 F020 88.0(4) . . ?
F01E P009 F03S 84.1(4) . . ?
F01T P009 F01E 176.2(4) . . ?
F01T P009 F03S 92.3(4) . . ?
F02B P009 F01E 89.5(3) . . ?
F02B P009 F01T 89.0(3) . . ?
F02B P009 F03S 88.1(4) . . ?
F03N P009 F01E 93.0(4) . . ?
F03N P009 F01T 90.5(4) . . ?
F03N P009 F02B 87.6(4) . . ?
F03N P009 F03S 174.8(5) . . ?
F041 P009 F01E 90.2(4) . . ?
F041 P009 F01T 91.1(5) . . ?
F041 P009 F02B 176.0(5) . . ?
F041 P009 F03N 96.3(6) . . ?
F041 P009 F03S 88.0(6) . . ?
F024 P00A F02H 178.0(4) . . ?
F024 P00A F02R 86.9(3) . . ?
F024 P00A F039 90.2(4) . . ?
F024 P00A F03I 96.7(4) . . ?
F02H P00A F02R 94.6(4) . . ?
F031 P00A F024 89.2(4) . . ?
F031 P00A F02H 89.3(3) . . ?
F031 P00A F02R 91.2(5) . . ?
F031 P00A F039 91.3(5) . . ?
F031 P00A F03I 174.0(4) . . ?
F039 P00A F02H 88.4(4) . . ?
F039 P00A F02R 176.1(4) . . ?
F039 P00A F03I 89.5(4) . . ?
F03I P00A F02H 84.8(3) . . ?
F03I P00A F02R 88.2(4) . . ?
F00V P00B F01F 88.9(3) . . ?
F00V P00B F01H 90.4(3) . . ?
F00V P00B F01U 92.6(3) . . ?
F00V P00B F02E 179.0(3) . . ?
F01F P00B F02E 90.4(3) . . ?
F01H P00B F01F 88.4(3) . . ?
F01H P00B F01U 91.8(3) . . ?
F01H P00B F02E 90.3(3) . . ?
F01U P00B F01F 178.6(3) . . ?
F01U P00B F02E 88.1(3) . . ?
F02O P00B F00V 90.3(3) . . ?
F02O P00B F01F 91.6(3) . . ?
F02O P00B F01H 179.3(3) . . ?
F02O P00B F01U 88.2(3) . . ?
F02O P00B F02E 89.0(3) . . ?
C00U N00H Fe2 175.7(4) . . ?
C00W N00I Fe1 177.0(4) . . ?
C029 N00K Ru01 122.0(3) . . ?
C036 N00K Ru01 123.4(3) . . ?
C036 N00K C029 114.5(4) . . ?
C01I N00L Ru01 122.8(3) . . ?
C01L N00L Ru01 121.5(3) . . ?
C01L N00L C01I 115.6(4) . . ?
C01A N00N Ru01 123.1(3) . . ?
C01A N00N C01X 113.9(4) . . ?
C01X N00N Ru01 122.9(3) . . ?
C01C N00P Ru01 122.3(3) . . ?
C01C N00P C022 114.3(4) . . ?
C022 N00P Ru01 123.0(3) . . ?
P005 C00T H00A 110.0 . . ?
P005 C00T H00B 110.0 . . ?
H00A C00T H00B 108.4 . . ?
C02L C00T P005 108.4(3) . . ?
C02L C00T H00A 110.0 . . ?
C02L C00T H00B 110.0 . . ?
N00H C00U Ru01 176.8(4) . . ?
N00I C00W Ru01 177.4(4) . . ?
P006 C00X H00C 109.2 . . ?
P006 C00X H00D 109.2 . . ?
H00C C00X H00D 107.9 . . ?
C011 C00X P006 112.0(3) . . ?
C011 C00X H00C 109.2 . . ?
C011 C00X H00D 109.2 . . ?
C01Z C00Y P006 120.6(4) . . ?
C02Y C00Y P006 120.0(4) . . ?
C02Y C00Y C01Z 119.3(5) . . ?
C019 C00Z P004 120.1(3) . . ?
C019 C00Z C025 119.3(4) . . ?
C025 C00Z P004 120.4(4) . . ?
C013 C010 P005 120.6(3) . . ?
C02Q C010 P005 120.9(3) . . ?
C02Q C010 C013 118.5(4) . . ?
P007 C011 H01A 109.1 . . ?
P007 C011 H01B 109.1 . . ?
C00X C011 P007 112.6(3) . . ?
C00X C011 H01A 109.1 . . ?
C00X C011 H01B 109.1 . . ?
H01A C011 H01B 107.8 . . ?
C015 C012 H012 126.3 . . ?
C015 C012 C021 107.3(4) . . ?
C015 C012 Fe1 71.1(2) . . ?
C021 C012 H012 126.3 . . ?
C021 C012 Fe1 71.7(2) . . ?
Fe1 C012 H012 122.5 . . ?
C010 C013 H013 119.9 . . ?
C01R C013 C010 120.3(5) . . ?
C01R C013 H013 119.9 . . ?
C012 C015 H015 125.9 . . ?
C012 C015 Fe1 69.0(2) . . ?
C027 C015 C012 108.1(4) . . ?
C027 C015 H015 125.9 . . ?
C027 C015 Fe1 72.4(2) . . ?
Fe1 C015 H015 124.2 . . ?
C01D C016 P007 121.4(3) . . ?
C01D C016 C02W 118.9(5) . . ?
C02W C016 P007 119.5(4) . . ?
C01W C017 P004 121.4(3) . . ?
C02P C017 P004 119.6(3) . . ?
C02P C017 C01W 118.8(4) . . ?
C02I N018 C03T 121.6(5) . . ?
C02I N018 C044 119.1(5) . . ?
C03T N018 C044 117.4(5) . . ?
C00Z C019 H019 120.1 . . ?
C03M C019 C00Z 119.8(4) . . ?
C03M C019 H019 120.1 . . ?
N00N C01A H01C 117.1 . . ?
N00N C01A C01K 125.8(4) . . ?
C01K C01A H01C 117.1 . . ?
C01P C01B P006 122.1(4) . . ?
C01P C01B C032 119.1(4) . . ?
C032 C01B P006 118.8(3) . . ?
N00P C01C H01D 117.5 . . ?
N00P C01C C01V 125.1(5) . . ?
C01V C01C H01D 117.5 . . ?
C016 C01D H01E 119.9 . . ?
C016 C01D C03B 120.2(4) . . ?
C03B C01D H01E 119.9 . . ?
C01J N01G C03X 121.2(5) . . ?
C01J N01G C043 118.7(5) . . ?
C03X N01G C043 119.4(5) . . ?
N00L C01I H01I 117.7 . . ?
N00L C01I C02D 124.6(4) . . ?
C02D C01I H01I 117.7 . . ?
N01G C01J C01S 122.6(5) . . ?
N01G C01J C01V 122.9(5) . . ?
C01V C01J C01S 114.5(4) . . ?
C01A C01K H01K 119.6 . . ?
C01A C01K C02I 120.8(4) . . ?
C02I C01K H01K 119.6 . . ?
N00L C01L H01L 117.8 . . ?
N00L C01L C02U 124.3(5) . . ?
C02U C01L H01L 117.8 . . ?
C021 C01M C02M 124.7(5) . . ?
C021 C01M Fe1 68.3(3) . . ?
C027 C01M C021 107.5(4) . . ?
C027 C01M C02M 127.7(5) . . ?
C027 C01M Fe1 70.0(3) . . ?
C02M C01M Fe1 128.5(4) . . ?
N01O C01N C01Q 122.7(5) . . ?
N01O C01N C02G 122.9(5) . . ?
C02G C01N C01Q 114.3(4) . . ?
C01N N01O C03W 121.5(5) . . ?
C01N N01O C047 121.1(6) . . ?
C047 N01O C03W 116.6(6) . . ?
C01B C01P H01P 120.2 . . ?
C01B C01P C03C 119.6(5) . . ?
C03C C01P H01P 120.2 . . ?
C01N C01Q H01Q 119.7 . . ?
C029 C01Q C01N 120.6(4) . . ?
C029 C01Q H01Q 119.7 . . ?
C013 C01R H01R 119.5 . . ?
C02C C01R C013 121.1(5) . . ?
C02C C01R H01R 119.5 . . ?
C01J C01S H01S 119.7 . . ?
C022 C01S C01J 120.6(5) . . ?
C022 C01S H01S 119.7 . . ?
C01C C01V C01J 120.4(4) . . ?
C01C C01V H01V 119.8 . . ?
C01J C01V H01V 119.8 . . ?
C017 C01W H01W 120.2 . . ?
C02N C01W C017 119.6(5) . . ?
C02N C01W H01W 120.2 . . ?
N00N C01X H01X 117.8 . . ?
N00N C01X C02S 124.4(4) . . ?
C02S C01X H01X 117.8 . . ?
C02F C01Y H01Y 125.3 . . ?
C02F C01Y Fe2 69.7(3) . . ?
C02V C01Y H01Y 125.3 . . ?
C02V C01Y C02F 109.3(4) . . ?
C02V C01Y Fe2 72.1(3) . . ?
Fe2 C01Y H01Y 124.4 . . ?
C00Y C01Z H01Z 120.0 . . ?
C035 C01Z C00Y 120.1(6) . . ?
C035 C01Z H01Z 120.0 . . ?
C012 C021 C01M 107.0(4) . . ?
C012 C021 H021 126.5 . . ?
C012 C021 Fe1 68.5(2) . . ?
C01M C021 H021 126.5 . . ?
C01M C021 Fe1 72.6(3) . . ?
Fe1 C021 H021 124.0 . . ?
N00P C022 C01S 125.0(4) . . ?
N00P C022 H022 117.5 . . ?
C01S C022 H022 117.5 . . ?
C026 C023 H023 119.2 . . ?
C026 C023 C034 121.5(5) . . ?
C034 C023 H023 119.2 . . ?
C00Z C025 H025 120.4 . . ?
C00Z C025 C03R 119.2(5) . . ?
C03R C025 H025 120.4 . . ?
C023 C026 P005 119.9(3) . . ?
C023 C026 C03O 117.6(4) . . ?
C03O C026 P005 122.4(4) . . ?
C015 C027 H027 125.0 . . ?
C015 C027 Fe1 69.4(2) . . ?
C01M C027 C015 110.0(4) . . ?
C01M C027 H027 125.0 . . ?
C01M C027 Fe1 72.6(3) . . ?
Fe1 C027 H027 124.6 . . ?
C02P C028 H028 120.3 . . ?
C030 C028 H028 120.3 . . ?
C030 C028 C02P 119.4(5) . . ?
N00K C029 C01Q 124.5(4) . . ?
N00K C029 H029 117.7 . . ?
C01Q C029 H029 117.7 . . ?
C02F C02A H02A 125.7 . . ?
C02F C02A Fe2 71.9(3) . . ?
C02J C02A H02A 125.7 . . ?
C02J C02A C02F 108.7(5) . . ?
C02J C02A Fe2 72.3(3) . . ?
Fe2 C02A H02A 121.8 . . ?
C01R C02C H02C 120.4 . . ?
C01R C02C C038 119.2(5) . . ?
C038 C02C H02C 120.4 . . ?
C01I C02D H02D 119.7 . . ?
C01I C02D C02X 120.6(5) . . ?
C02X C02D H02D 119.7 . . ?
C01Y C02F H02F 126.8 . . ?
C01Y C02F Fe2 70.7(3) . . ?
C02A C02F C01Y 106.4(5) . . ?
C02A C02F H02F 126.8 . . ?
C02A C02F Fe2 68.6(3) . . ?
Fe2 C02F H02F 125.4 . . ?
C01N C02G H02G 119.6 . . ?
C036 C02G C01N 120.9(4) . . ?
C036 C02G H02G 119.6 . . ?
N018 C02I C01K 123.1(5) . . ?
N018 C02I C02S 122.5(5) . . ?
C01K C02I C02S 114.4(5) . . ?
C02A C02J H02J 125.0 . . ?
C02A C02J C02V 109.9(5) . . ?
C02A C02J Fe2 68.9(3) . . ?
C02V C02J H02J 125.0 . . ?
C02V C02J Fe2 72.4(3) . . ?
Fe2 C02J H02J 125.2 . . ?
C037 C02K P007 115.9(4) . . ?
C03D C02K P007 124.2(4) . . ?
C03D C02K C037 119.8(4) . . ?
P004 C02L H02B 109.6 . . ?
P004 C02L H02E 109.6 . . ?
C00T C02L P004 110.1(3) . . ?
C00T C02L H02B 109.6 . . ?
C00T C02L H02E 109.6 . . ?
H02B C02L H02E 108.1 . . ?
C01M C02M H02H 109.5 . . ?
C01M C02M H02I 109.5 . . ?
C01M C02M H02K 109.5 . . ?
H02H C02M H02I 109.5 . . ?
H02H C02M H02K 109.5 . . ?
H02I C02M H02K 109.5 . . ?
C01W C02N H02N 119.8 . . ?
C030 C02N C01W 120.4(5) . . ?
C030 C02N H02N 119.8 . . ?
C017 C02P H02P 119.6 . . ?
C028 C02P C017 120.8(5) . . ?
C028 C02P H02P 119.6 . . ?
C010 C02Q H02Q 120.1 . . ?
C038 C02Q C010 119.7(5) . . ?
C038 C02Q H02Q 120.1 . . ?
C01X C02S C02I 120.5(5) . . ?
C01X C02S H02S 119.7 . . ?
C02I C02S H02S 119.7 . . ?
C02W C02T H02T 119.8 . . ?
C03F C02T H02T 119.8 . . ?
C03F C02T C02W 120.4(5) . . ?
C01L C02U H02U 119.6 . . ?
C01L C02U C02X 120.9(5) . . ?
C02X C02U H02U 119.6 . . ?
C01Y C02V C02J 105.6(5) . . ?
C01Y C02V C03Q 126.3(5) . . ?
C01Y C02V Fe2 69.3(3) . . ?
C02J C02V C03Q 128.1(5) . . ?
C02J C02V Fe2 68.7(3) . . ?
C03Q C02V Fe2 125.3(4) . . ?
C016 C02W H02W 120.0 . . ?
C02T C02W C016 120.1(5) . . ?
C02T C02W H02W 120.0 . . ?
C02U C02X C02D 113.9(5) . . ?
N02Z C02X C02D 123.1(5) . . ?
N02Z C02X C02U 123.1(5) . . ?
C00Y C02Y H02Y 119.9 . . ?
C00Y C02Y C03Z 120.1(6) . . ?
C03Z C02Y H02Y 119.9 . . ?
C02X N02Z C03Y 122.1(6) . . ?
C02X N02Z C048 121.8(6) . . ?
C03Y N02Z C048 116.1(6) . . ?
C028 C030 H030 119.5 . . ?
C02N C030 C028 121.0(5) . . ?
C02N C030 H030 119.5 . . ?
C01B C032 H032 119.5 . . ?
C03U C032 C01B 121.0(5) . . ?
C03U C032 H032 119.5 . . ?
C023 C034 H034 120.3 . . ?
C023 C034 C03E 119.3(6) . . ?
C03E C034 H034 120.3 . . ?
C01Z C035 H035 119.8 . . ?
C01Z C035 C03G 120.3(6) . . ?
C03G C035 H035 119.8 . . ?
N00K C036 C02G 125.2(4) . . ?
N00K C036 H036 117.4 . . ?
C02G C036 H036 117.4 . . ?
C02K C037 H037 120.6 . . ?
C03A C037 C02K 118.8(6) . . ?
C03A C037 H037 120.6 . . ?
C02C C038 H038 119.4 . . ?
C02Q C038 C02C 121.3(5) . . ?
C02Q C038 H038 119.4 . . ?
C037 C03A H03A 119.9 . . ?
C03L C03A C037 120.2(6) . . ?
C03L C03A H03A 119.9 . . ?
C01D C03B H03B 120.2 . . ?
C01D C03B C03F 119.7(5) . . ?
C03F C03B H03B 120.2 . . ?
C01P C03C H03C 119.6 . . ?
C03H C03C C01P 120.9(5) . . ?
C03H C03C H03C 119.6 . . ?
C02K C03D H03D 119.9 . . ?
C02K C03D C03V 120.3(6) . . ?
C03V C03D H03D 119.9 . . ?
C034 C03E H03E 120.2 . . ?
C03J C03E C034 119.7(5) . . ?
C03J C03E H03E 120.2 . . ?
C02T C03F C03B 120.6(6) . . ?
C02T C03F H03F 119.7 . . ?
C03B C03F H03F 119.7 . . ?
C035 C03G H03G 119.6 . . ?
C03Z C03G C035 120.8(6) . . ?
C03Z C03G H03G 119.6 . . ?
C03C C03H H03H 119.9 . . ?
C03C C03H C03U 120.2(5) . . ?
C03U C03H H03H 119.9 . . ?
C03E C03J H03J 119.4 . . ?
C03E C03J C03O 121.2(6) . . ?
C03O C03J H03J 119.4 . . ?
C03A C03L H03L 119.9 . . ?
C03V C03L C03A 120.3(5) . . ?
C03V C03L H03L 119.9 . . ?
C019 C03M H03M 119.5 . . ?
C03P C03M C019 121.0(5) . . ?
C03P C03M H03M 119.5 . . ?
C026 C03O H03O 119.7 . . ?
C03J C03O C026 120.6(6) . . ?
C03J C03O H03O 119.7 . . ?
C03M C03P H03P 119.7 . . ?
C03M C03P C03R 120.6(5) . . ?
C03R C03P H03P 119.7 . . ?
C02V C03Q H03I 109.5 . . ?
C02V C03Q H03K 109.5 . . ?
C02V C03Q H03N 109.5 . . ?
H03I C03Q H03K 109.5 . . ?
H03I C03Q H03N 109.5 . . ?
H03K C03Q H03N 109.5 . . ?
C025 C03R H03R 120.0 . . ?
C03P C03R C025 120.1(5) . . ?
C03P C03R H03R 120.0 . . ?
N018 C03T H03Q 109.5 . . ?
N018 C03T H03S 109.5 . . ?
N018 C03T H03T 109.5 . . ?
H03Q C03T H03S 109.5 . . ?
H03Q C03T H03T 109.5 . . ?
H03S C03T H03T 109.5 . . ?
C032 C03U C03H 119.2(6) . . ?
C032 C03U H03U 120.4 . . ?
C03H C03U H03U 120.4 . . ?
C03D C03V H03V 119.8 . . ?
C03L C03V C03D 120.5(6) . . ?
C03L C03V H03V 119.8 . . ?
N01O C03W H03W 109.5 . . ?
N01O C03W H03X 109.5 . . ?
N01O C03W H03Y 109.5 . . ?
H03W C03W H03X 109.5 . . ?
H03W C03W H03Y 109.5 . . ?
H03X C03W H03Y 109.5 . . ?
N01G C03X H03Z 109.5 . . ?
N01G C03X H 109.5 . . ?
N01G C03X HA 109.5 . . ?
H03Z C03X H 109.5 . . ?
H03Z C03X HA 109.5 . . ?
H C03X HA 109.5 . . ?
N02Z C03Y H03 109.5 . . ?
N02Z C03Y HB 109.5 . . ?
N02Z C03Y HC 109.5 . . ?
H03 C03Y HB 109.5 . . ?
H03 C03Y HC 109.5 . . ?
HB C03Y HC 109.5 . . ?
C02Y C03Z H1 120.3 . . ?
C03G C03Z C02Y 119.3(7) . . ?
C03G C03Z H1 120.3 . . ?
N01G C043 H04A 109.5 . . ?
N01G C043 H04B 109.5 . . ?
N01G C043 H04C 109.5 . . ?
H04A C043 H04B 109.5 . . ?
H04A C043 H04C 109.5 . . ?
H04B C043 H04C 109.5 . . ?
N018 C044 H04D 109.5 . . ?
N018 C044 H04E 109.5 . . ?
N018 C044 H04F 109.5 . . ?
H04D C044 H04E 109.5 . . ?
H04D C044 H04F 109.5 . . ?
H04E C044 H04F 109.5 . . ?
N01O C047 H04G 109.5 . . ?
N01O C047 H04H 109.5 . . ?
N01O C047 H04I 109.5 . . ?
H04G C047 H04H 109.5 . . ?
H04G C047 H04I 109.5 . . ?
H04H C047 H04I 109.5 . . ?
N02Z C048 H04J 109.5 . . ?
N02Z C048 H04K 109.5 . . ?
N02Z C048 H04L 109.5 . . ?
H04J C048 H04K 109.5 . . ?
H04J C048 H04L 109.5 . . ?
H04K C048 H04L 109.5 . . ?
P004 Fe1 P005 82.77(4) . . ?
N00I Fe1 P004 94.74(11) . . ?
N00I Fe1 P005 89.80(11) . . ?
N00I Fe1 C012 160.93(17) . . ?
N00I Fe1 C015 128.31(17) . . ?
N00I Fe1 C01M 96.22(16) . . ?
N00I Fe1 C021 127.73(17) . . ?
N00I Fe1 C027 96.98(16) . . ?
C012 Fe1 P004 99.53(14) . . ?
C012 Fe1 P005 104.43(14) . . ?
C012 Fe1 C015 39.81(19) . . ?
C012 Fe1 C01M 65.62(18) . . ?
C012 Fe1 C021 39.80(18) . . ?
C012 Fe1 C027 65.27(18) . . ?
C015 Fe1 P004 90.01(13) . . ?
C015 Fe1 P005 141.75(14) . . ?
C015 Fe1 C01M 64.13(19) . . ?
C015 Fe1 C021 65.91(19) . . ?
C015 Fe1 C027 38.13(17) . . ?
C01M Fe1 P004 153.22(14) . . ?
C01M Fe1 P005 121.56(14) . . ?
C021 Fe1 P004 137.52(13) . . ?
C021 Fe1 P005 95.00(14) . . ?
C021 Fe1 C01M 39.15(18) . . ?
C021 Fe1 C027 64.71(18) . . ?
C027 Fe1 P004 116.85(13) . . ?
C027 Fe1 P005 158.42(13) . . ?
C027 Fe1 C01M 37.46(18) . . ?
P006 Fe2 P007 80.97(5) . . ?
N00H Fe2 P006 90.68(11) . . ?
N00H Fe2 P007 91.51(11) . . ?
N00H Fe2 C01Y 92.83(16) . . ?
N00H Fe2 C02A 158.54(18) . . ?
N00H Fe2 C02F 121.42(18) . . ?
N00H Fe2 C02J 134.9(2) . . ?
N00H Fe2 C02V 99.22(17) . . ?
C01Y Fe2 P006 127.85(15) . . ?
C01Y Fe2 P007 150.75(15) . . ?
C01Y Fe2 C02V 38.6(2) . . ?
C02A Fe2 P006 100.63(17) . . ?
C02A Fe2 P007 108.15(16) . . ?
C02A Fe2 C01Y 65.82(19) . . ?
C02A Fe2 C02F 39.5(2) . . ?
C02A Fe2 C02J 38.8(2) . . ?
C02A Fe2 C02V 65.9(2) . . ?
C02F Fe2 P006 97.23(16) . . ?
C02F Fe2 P007 147.07(14) . . ?
C02F Fe2 C01Y 39.6(2) . . ?
C02F Fe2 C02J 65.2(2) . . ?
C02F Fe2 C02V 66.0(2) . . ?
C02J Fe2 P006 134.25(16) . . ?
C02J Fe2 P007 92.45(16) . . ?
C02J Fe2 C01Y 64.6(2) . . ?
C02J Fe2 C02V 38.85(19) . . ?
C02V Fe2 P006 163.13(16) . . ?
C02V Fe2 P007 112.15(15) . . ?
Cl4 C18 Cl7 104.5(6) . . ?
Cl4 C18 H18A 110.8 . . ?
Cl4 C18 H18B 110.8 . . ?
Cl7 C18 H18A 110.8 . . ?
Cl7 C18 H18B 110.8 . . ?
H18A C18 H18B 108.9 . . ?
Cl2 C6 Cl3 111.8(4) . . ?
Cl2 C6 H6A 109.3 . . ?
Cl2 C6 H6B 109.3 . . ?
Cl3 C6 H6A 109.3 . . ?
Cl3 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N00K C029 C01Q 175.1(4) . . . . ?
Ru01 N00K C036 C02G -176.0(4) . . . . ?
Ru01 N00L C01I C02D -179.8(4) . . . . ?
Ru01 N00L C01L C02U 179.0(4) . . . . ?
Ru01 N00N C01A C01K 177.0(4) . . . . ?
Ru01 N00N C01X C02S -178.2(4) . . . . ?
Ru01 N00P C01C C01V -169.7(4) . . . . ?
Ru01 N00P C022 C01S 169.9(4) . . . . ?
P004 C00Z C019 C03M -176.6(4) . . . . ?
P004 C00Z C025 C03R 175.7(6) . . . . ?
P004 C017 C01W C02N -177.0(3) . . . . ?
P004 C017 C02P C028 177.4(4) . . . . ?
P005 C00T C02L P004 42.4(4) . . . . ?
P005 C010 C013 C01R -178.7(4) . . . . ?
P005 C010 C02Q C038 178.8(4) . . . . ?
P005 C026 C03O C03J 178.8(4) . . . . ?
P006 C00X C011 P007 -4.1(4) . . . . ?
P006 C00Y C01Z C035 175.7(4) . . . . ?
P006 C00Y C02Y C03Z -176.4(5) . . . . ?
P006 C01B C01P C03C 175.4(4) . . . . ?
P006 C01B C032 C03U -175.4(5) . . . . ?
P007 C016 C01D C03B 177.3(4) . . . . ?
P007 C016 C02W C02T -176.3(5) . . . . ?
P007 C02K C037 C03A 179.4(5) . . . . ?
P007 C02K C03D C03V -177.4(5) . . . . ?
N00L C01I C02D C02X 1.2(7) . . . . ?
N00L C01L C02U C02X 0.4(8) . . . . ?
N00N C01A C01K C02I -0.1(8) . . . . ?
N00N C01X C02S C02I 2.4(8) . . . . ?
N00P C01C C01V C01J 0.1(7) . . . . ?
C00T P005 C010 C013 104.4(4) . . . . ?
C00T P005 C010 C02Q -74.9(4) . . . . ?
C00T P005 C026 C023 -165.9(4) . . . . ?
C00T P005 C026 C03O 16.8(5) . . . . ?
C00X P006 C00Y C01Z -104.2(4) . . . . ?
C00X P006 C00Y C02Y 71.2(5) . . . . ?
C00X P006 C01B C01P 11.6(5) . . . . ?
C00X P006 C01B C032 -170.7(4) . . . . ?
C00Y P006 C00X C011 162.1(3) . . . . ?
C00Y P006 C01B C01P 122.5(4) . . . . ?
C00Y P006 C01B C032 -59.9(4) . . . . ?
C00Y C01Z C035 C03G 1.0(9) . . . . ?
C00Y C02Y C03Z C03G 0.4(11) . . . . ?
C00Z P004 C017 C01W 109.8(4) . . . . ?
C00Z P004 C017 C02P -66.3(4) . . . . ?
C00Z P004 C02L C00T -137.0(3) . . . . ?
C00Z C019 C03M C03P 0.1(9) . . . . ?
C00Z C025 C03R C03P 1.7(12) . . . . ?
C010 P005 C00T C02L -179.2(3) . . . . ?
C010 P005 C026 C023 81.9(4) . . . . ?
C010 P005 C026 C03O -95.4(4) . . . . ?
C010 C013 C01R C02C 0.0(8) . . . . ?
C010 C02Q C038 C02C -0.3(9) . . . . ?
C011 P007 C016 C01D 41.2(4) . . . . ?
C011 P007 C016 C02W -143.5(4) . . . . ?
C011 P007 C02K C037 45.0(5) . . . . ?
C011 P007 C02K C03D -136.5(5) . . . . ?
C012 C015 C027 C01M -1.4(5) . . . . ?
C012 C015 C027 Fe1 60.1(3) . . . . ?
C013 C010 C02Q C038 -0.5(8) . . . . ?
C013 C01R C02C C038 -0.7(8) . . . . ?
C015 C012 C021 C01M 0.2(5) . . . . ?
C015 C012 C021 Fe1 -62.6(3) . . . . ?
C016 P007 C011 C00X -149.8(3) . . . . ?
C016 P007 C02K C037 -67.7(5) . . . . ?
C016 P007 C02K C03D 110.8(5) . . . . ?
C016 C01D C03B C03F -2.3(9) . . . . ?
C017 P004 C00Z C019 -25.8(4) . . . . ?
C017 P004 C00Z C025 159.4(5) . . . . ?
C017 P004 C02L C00T 114.6(3) . . . . ?
C017 C01W C02N C030 -0.1(7) . . . . ?
N018 C02I C02S C01X 178.0(5) . . . . ?
C019 C00Z C025 C03R 0.9(9) . . . . ?
C019 C03M C03P C03R 2.5(10) . . . . ?
C01A N00N C01X C02S -0.1(7) . . . . ?
C01A C01K C02I N018 -179.1(5) . . . . ?
C01A C01K C02I C02S 2.2(7) . . . . ?
C01B P006 C00X C011 -88.2(3) . . . . ?
C01B P006 C00Y C01Z 144.0(4) . . . . ?
C01B P006 C00Y C02Y -40.6(5) . . . . ?
C01B C01P C03C C03H 0.6(9) . . . . ?
C01B C032 C03U C03H -0.7(10) . . . . ?
C01C N00P C022 C01S -3.1(7) . . . . ?
C01D C016 C02W C02T -0.9(8) . . . . ?
C01D C03B C03F C02T 1.5(11) . . . . ?
N01G C01J C01S C022 -174.1(5) . . . . ?
N01G C01J C01V C01C 174.3(5) . . . . ?
C01I N00L C01L C02U -1.5(7) . . . . ?
C01I C02D C02X C02U -2.2(7) . . . . ?
C01I C02D C02X N02Z 177.5(5) . . . . ?
C01J C01S C022 N00P -0.7(8) . . . . ?
C01K C02I C02S C01X -3.3(8) . . . . ?
C01L N00L C01I C02D 0.7(6) . . . . ?
C01L C02U C02X C02D 1.5(7) . . . . ?
C01L C02U C02X N02Z -178.2(5) . . . . ?
C01N C01Q C029 N00K 0.7(8) . . . . ?
C01N C02G C036 N00K 1.1(8) . . . . ?
N01O C01N C01Q C029 -178.4(5) . . . . ?
N01O C01N C02G C036 177.6(5) . . . . ?
C01P C01B C032 C03U 2.3(8) . . . . ?
C01P C03C C03H C03U 1.0(10) . . . . ?
C01Q C01N N01O C03W 12.0(9) . . . . ?
C01Q C01N N01O C047 -178.4(6) . . . . ?
C01Q C01N C02G C036 -1.6(8) . . . . ?
C01R C02C C038 C02Q 0.9(9) . . . . ?
C01S C01J C01V C01C -3.8(6) . . . . ?
C01V C01J C01S C022 4.1(7) . . . . ?
C01W C017 C02P C028 1.2(7) . . . . ?
C01W C02N C030 C028 0.6(8) . . . . ?
C01X N00N C01A C01K -1.1(7) . . . . ?
C01Z C00Y C02Y C03Z -1.0(9) . . . . ?
C01Z C035 C03G C03Z -1.6(10) . . . . ?
C021 C012 C015 C027 0.7(5) . . . . ?
C021 C012 C015 Fe1 63.0(3) . . . . ?
C021 C01M C027 C015 1.5(5) . . . . ?
C021 C01M C027 Fe1 -58.1(3) . . . . ?
C022 N00P C01C C01V 3.4(6) . . . . ?
C023 C026 C03O C03J 1.5(8) . . . . ?
C023 C034 C03E C03J 2.5(9) . . . . ?
C025 C00Z C019 C03M -1.7(8) . . . . ?
C026 P005 C00T C02L 71.0(3) . . . . ?
C026 P005 C010 C013 -145.5(4) . . . . ?
C026 P005 C010 C02Q 35.2(4) . . . . ?
C026 C023 C034 C03E -1.0(8) . . . . ?
C027 C01M C021 C012 -1.0(5) . . . . ?
C027 C01M C021 Fe1 59.2(3) . . . . ?
C029 N00K C036 C02G 0.4(7) . . . . ?
C02A C02J C02V C01Y 0.8(5) . . . . ?
C02A C02J C02V C03Q -177.8(5) . . . . ?
C02A C02J C02V Fe2 -58.9(3) . . . . ?
C02D C02X N02Z C03Y -175.7(7) . . . . ?
C02D C02X N02Z C048 2.5(10) . . . . ?
C02F C01Y C02V C02J 0.7(5) . . . . ?
C02F C01Y C02V C03Q 179.3(5) . . . . ?
C02F C01Y C02V Fe2 60.1(3) . . . . ?
C02F C02A C02J C02V -2.0(6) . . . . ?
C02F C02A C02J Fe2 -63.1(3) . . . . ?
C02G C01N N01O C03W -167.1(6) . . . . ?
C02G C01N N01O C047 2.5(10) . . . . ?
C02G C01N C01Q C029 0.8(8) . . . . ?
C02J C02A C02F C01Y 2.4(5) . . . . ?
C02J C02A C02F Fe2 63.4(3) . . . . ?
C02K P007 C011 C00X 100.5(4) . . . . ?
C02K P007 C016 C01D 152.4(4) . . . . ?
C02K P007 C016 C02W -32.3(5) . . . . ?
C02K C037 C03A C03L 0.1(10) . . . . ?
C02K C03D C03V C03L -3.9(10) . . . . ?
C02L P004 C00Z C019 -136.3(4) . . . . ?
C02L P004 C00Z C025 48.9(5) . . . . ?
C02L P004 C017 C01W -138.9(3) . . . . ?
C02L P004 C017 C02P 45.0(4) . . . . ?
C02M C01M C021 C012 177.2(5) . . . . ?
C02M C01M C021 Fe1 -122.7(5) . . . . ?
C02M C01M C027 C015 -176.6(5) . . . . ?
C02M C01M C027 Fe1 123.8(5) . . . . ?
C02P C017 C01W C02N -0.8(6) . . . . ?
C02P C028 C030 C02N -0.3(8) . . . . ?
C02Q C010 C013 C01R 0.6(7) . . . . ?
C02U C02X N02Z C03Y 4.0(10) . . . . ?
C02U C02X N02Z C048 -177.9(7) . . . . ?
C02V C01Y C02F C02A -1.9(5) . . . . ?
C02V C01Y C02F Fe2 -61.5(3) . . . . ?
C02W C016 C01D C03B 1.9(8) . . . . ?
C02W C02T C03F C03B -0.4(11) . . . . ?
C02Y C00Y C01Z C035 0.3(8) . . . . ?
C030 C028 C02P C017 -0.7(8) . . . . ?
C032 C01B C01P C03C -2.3(8) . . . . ?
C034 C023 C026 P005 -178.4(4) . . . . ?
C034 C023 C026 C03O -0.9(7) . . . . ?
C034 C03E C03J C03O -2.0(9) . . . . ?
C035 C03G C03Z C02Y 0.9(11) . . . . ?
C036 N00K C029 C01Q -1.3(7) . . . . ?
C037 C02K C03D C03V 1.0(9) . . . . ?
C037 C03A C03L C03V -2.9(11) . . . . ?
C03A C03L C03V C03D 4.8(11) . . . . ?
C03C C03H C03U C032 -1.0(10) . . . . ?
C03D C02K C037 C03A 0.8(9) . . . . ?
C03E C03J C03O C026 0.0(9) . . . . ?
C03F C02T C02W C016 0.1(10) . . . . ?
C03M C03P C03R C025 -3.4(12) . . . . ?
C03T N018 C02I C01K 175.0(6) . . . . ?
C03T N018 C02I C02S -6.5(9) . . . . ?
C03X N01G C01J C01S 1.9(8) . . . . ?
C03X N01G C01J C01V -176.1(5) . . . . ?
C043 N01G C01J C01S 172.9(6) . . . . ?
C043 N01G C01J C01V -5.1(8) . . . . ?
C044 N018 C02I C01K 11.0(9) . . . . ?
C044 N018 C02I C02S -170.4(6) . . . . ?
Fe1 P004 C00Z C019 101.4(4) . . . . ?
Fe1 P004 C00Z C025 -73.4(5) . . . . ?
Fe1 P004 C017 C01W -17.7(4) . . . . ?
Fe1 P004 C017 C02P 166.2(3) . . . . ?
Fe1 P004 C02L C00T -10.6(4) . . . . ?
Fe1 P005 C00T C02L -55.9(3) . . . . ?
Fe1 P005 C010 C013 -10.0(4) . . . . ?
Fe1 P005 C010 C02Q 170.7(4) . . . . ?
Fe1 P005 C026 C023 -51.1(4) . . . . ?
Fe1 P005 C026 C03O 131.6(4) . . . . ?
Fe1 C012 C015 C027 -62.3(3) . . . . ?
Fe1 C012 C021 C01M 62.8(3) . . . . ?
Fe1 C015 C027 C01M -61.5(3) . . . . ?
Fe1 C01M C021 C012 -60.2(3) . . . . ?
Fe1 C01M C027 C015 59.6(3) . . . . ?
Fe2 P006 C00X C011 37.2(3) . . . . ?
Fe2 P006 C00Y C01Z 11.6(5) . . . . ?
Fe2 P006 C00Y C02Y -173.0(4) . . . . ?
Fe2 P006 C01B C01P -105.0(4) . . . . ?
Fe2 P006 C01B C032 72.6(4) . . . . ?
Fe2 P007 C011 C00X -30.3(3) . . . . ?
Fe2 P007 C016 C01D -73.4(4) . . . . ?
Fe2 P007 C016 C02W 102.0(4) . . . . ?
Fe2 P007 C02K C037 164.5(4) . . . . ?
Fe2 P007 C02K C03D -17.0(5) . . . . ?
Fe2 C01Y C02F C02A 59.7(3) . . . . ?
Fe2 C01Y C02V C02J -59.4(3) . . . . ?
Fe2 C01Y C02V C03Q 119.2(5) . . . . ?
Fe2 C02A C02F C01Y -61.0(3) . . . . ?
Fe2 C02A C02J C02V 61.1(3) . . . . ?
Fe2 C02J C02V C01Y 59.8(3) . . . . ?
Fe2 C02J C02V C03Q -118.9(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.055 -0.098 0.181 238 50 ' '
2 -0.056 0.098 0.819 238 50 ' '
3 0.326 0.345 0.605 109 23 ' '
4 0.500 0.500 0.000 281 81 ' '
5 0.673 0.655 0.395 109 23 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.081
_oxdiff_exptl_absorpt_empirical_full_min 0.505
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2103456'
loop_
_audit_author_name
_audit_author_address
'Yu-Ying Yang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-10-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H118 Fe2 N10 P4 Ru, 2(F6 P), 5(C H2 Cl2)'
_chemical_formula_sum            'C107 H128 Cl10 F12 Fe2 N10 O0 P6 Ru'
_chemical_formula_weight         2535.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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'
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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   12.675(8)
_cell_length_b                   14.806(9)
_cell_length_c                   31.517(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.885(11)
_cell_angle_gamma                90
_cell_volume                     5872(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18613
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.2762
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and ether  by solvent layering'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.1080
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36579
_diffrn_reflns_point_group_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.591
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_full    0.596
_reflns_Friedel_fraction_max     0.596
_reflns_number_gt                13009
_reflns_number_total             16458
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Flack x determined using 3023 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1334
_refine_ls_number_reflns         16458
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0849
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H40A,H40B,H40C} of C40, All C(H,H) groups
 At 1.5 times of:
  {H74A,H74B,H74C} of C74, {H72A,H72B,H72C} of C72, {H75A,H75B,H75C} of C75,
  {H73A,H73B,H73C} of C73, {H76A,H76B,H76C} of C76, {H36A,H36B,H36C} of C36,
  {H23A,H23B,H23C} of C23, {H37A,H37B,H37C} of C37, {H38A,H38B,H38C} of C38,
  {H29A,H29B,H29C} of C29, {H39A,H39B,H39C} of C39, {H30A,H30B,H30C} of C30,
  {H22A,H22B,H22C} of C22, {H8A,H8B,H8C} of C8, {H16A,H16B,H16C} of C16, {H15A,
  H15B,H15C} of C15, {H9A,H9B,H9C} of C9
2. Restrained distances
 C85-C90 = C85-C86 = C87-C88 = C88-C89
 1.38 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C107) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 C40(H40A,H40B,H40C)
4.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C77(H77A,H77B), C78(H78A,H78B), C103(H10A,
 H10B), C104(H10C,H10D), C105(H10E,H10F), C106(H10G,H10H), C107(H10I,H10J)
4.c Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C80(H80), C81(H81),
 C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90),
  C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C99(H99),
 C100(H100), C101(H101), C102(H102)
;
_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 0.87599(9) 1.48983(7) 0.42901(4) 0.0348(3) Uani 1 1 d . . . . .
Fe1 Fe 1.07368(15) 1.23866(13) 0.52141(6) 0.0362(5) Uani 1 1 d . . . . .
Fe2 Fe 0.68685(15) 1.74662(12) 0.33778(6) 0.0341(5) Uani 1 1 d . . . . .
P1 P 0.9548(3) 1.1418(2) 0.48943(11) 0.0353(8) Uani 1 1 d . . . . .
P2 P 0.9591(3) 1.2527(2) 0.56939(11) 0.0377(8) Uani 1 1 d . . . . .
P3 P 0.7216(3) 1.6772(3) 0.27813(11) 0.0415(9) Uani 1 1 d . . . . .
P4 P 0.5414(3) 1.6600(3) 0.32920(12) 0.0480(10) Uani 1 1 d . . . . .
P5 P 0.5508(6) 0.9683(4) 0.5449(2) 0.093(2) Uani 1 1 d . . . . .
P6 P 0.2808(7) 1.3835(6) 0.1585(2) 0.111(3) Uani 1 1 d . . . . .
N1 N 0.9962(10) 1.3323(8) 0.4868(3) 0.042(3) Uani 1 1 d . . . . .
N2 N 0.7563(9) 1.6504(7) 0.3727(3) 0.035(3) Uani 1 1 d . . . . .
N3 N 0.9434(10) 1.4499(8) 0.3748(3) 0.038(3) Uani 1 1 d . . . . .
N4 N 1.0680(11) 1.3430(10) 0.2665(4) 0.061(4) Uani 1 1 d . . . . .
N5 N 1.0039(10) 1.5734(8) 0.4479(3) 0.041(3) Uani 1 1 d . . . . .
N6 N 1.2649(11) 1.7437(9) 0.4876(4) 0.055(4) Uani 1 1 d . . . . .
N7 N 0.8007(9) 1.5288(7) 0.4817(3) 0.035(3) Uani 1 1 d . . . . .
N8 N 0.6061(11) 1.6124(9) 0.5725(4) 0.052(3) Uani 1 1 d . . . . .
N9 N 0.7475(9) 1.4035(7) 0.4097(3) 0.031(2) Uani 1 1 d . . . . .
N10 N 0.4930(11) 1.2330(9) 0.3664(6) 0.072(5) Uani 1 1 d . . . . .
C1 C 0.9543(11) 1.3897(9) 0.4653(4) 0.036(3) Uani 1 1 d . . . . .
C2 C 0.8006(12) 1.5929(9) 0.3934(5) 0.042(4) Uani 1 1 d . . . . .
C3 C 1.0474(12) 1.4299(10) 0.3746(5) 0.044(3) Uani 1 1 d . . . . .
H3 H 1.093393 1.439019 0.400381 0.053 Uiso 1 1 calc R U . . .
C4 C 1.0912(12) 1.3975(10) 0.3401(4) 0.045(3) Uani 1 1 d . . . . .
H4 H 1.165505 1.386702 0.342401 0.054 Uiso 1 1 calc R U . . .
C5 C 1.0286(12) 1.3801(10) 0.3016(4) 0.040(3) Uani 1 1 d . . . . .
C6 C 0.9241(13) 1.3977(10) 0.3001(4) 0.047(4) Uani 1 1 d . . . . .
H6 H 0.877738 1.386102 0.274743 0.056 Uiso 1 1 calc R U . . .
C7 C 0.8834(12) 1.4335(10) 0.3367(4) 0.042(3) Uani 1 1 d . . . . .
H7 H 0.809681 1.447041 0.334395 0.050 Uiso 1 1 calc R U . . .
C8 C 1.1784(16) 1.3141(16) 0.2707(6) 0.084(7) Uani 1 1 d . . . . .
H8A H 1.194840 1.289438 0.243388 0.127 Uiso 1 1 calc R U . . .
H8B H 1.224653 1.365948 0.278659 0.127 Uiso 1 1 calc R U . . .
H8C H 1.190008 1.267577 0.292845 0.127 Uiso 1 1 calc R U . . .
C9 C 1.0032(16) 1.3172(15) 0.2287(5) 0.080(6) Uani 1 1 d . . . . .
H9A H 1.047850 1.292682 0.208138 0.120 Uiso 1 1 calc R U . . .
H9B H 0.952476 1.271027 0.235551 0.120 Uiso 1 1 calc R U . . .
H9C H 0.964379 1.370006 0.216283 0.120 Uiso 1 1 calc R U . . .
C10 C 1.0488(12) 1.5808(10) 0.4894(4) 0.043(3) Uani 1 1 d . . . . .
H10 H 1.016763 1.547098 0.510125 0.051 Uiso 1 1 calc R U . . .
C11 C 1.1355(12) 1.6320(10) 0.5040(5) 0.049(4) Uani 1 1 d . . . . .
H11 H 1.165318 1.628376 0.533104 0.059 Uiso 1 1 calc R U . . .
C12 C 1.1798(12) 1.6896(10) 0.4759(5) 0.046(4) Uani 1 1 d . . . . .
C13 C 1.1365(11) 1.6828(9) 0.4319(5) 0.041(3) Uani 1 1 d . . . . .
H13 H 1.166684 1.716418 0.410750 0.049 Uiso 1 1 calc R U . . .
C14 C 1.0497(12) 1.6264(9) 0.4205(4) 0.041(3) Uani 1 1 d . . . . .
H14 H 1.020725 1.625270 0.391231 0.049 Uiso 1 1 calc R U . . .
C15 C 1.3080(14) 1.8020(12) 0.4570(6) 0.066(5) Uani 1 1 d . . . . .
H15A H 1.368737 1.835601 0.471318 0.100 Uiso 1 1 calc R U . . .
H15B H 1.331298 1.765265 0.433973 0.100 Uiso 1 1 calc R U . . .
H15C H 1.253186 1.844571 0.444961 0.100 Uiso 1 1 calc R U . . .
C16 C 1.3089(17) 1.7473(14) 0.5334(6) 0.084(7) Uani 1 1 d . . . . .
H16A H 1.369569 1.788818 0.537011 0.126 Uiso 1 1 calc R U . . .
H16B H 1.253991 1.768658 0.550389 0.126 Uiso 1 1 calc R U . . .
H16C H 1.332286 1.686834 0.543050 0.126 Uiso 1 1 calc R U . . .
C17 C 0.7962(11) 1.6160(9) 0.4946(4) 0.039(3) Uani 1 1 d . . . . .
H17 H 0.838921 1.658770 0.482021 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7342(12) 1.6470(9) 0.5245(4) 0.041(3) Uani 1 1 d . . . . .
H18 H 0.734259 1.709363 0.531622 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6703(11) 1.5858(9) 0.5446(4) 0.039(3) Uani 1 1 d . . . . .
C20 C 0.6790(11) 1.4950(9) 0.5329(4) 0.038(3) Uani 1 1 d . . . . .
H20 H 0.640204 1.450127 0.546015 0.045 Uiso 1 1 calc R U . . .
C21 C 0.7444(12) 1.4695(9) 0.5021(4) 0.045(4) Uani 1 1 d . . . . .
H21 H 0.749087 1.407272 0.495236 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5964(14) 1.7082(12) 0.5842(5) 0.062(5) Uani 1 1 d . . . . .
H22A H 0.545460 1.713925 0.605114 0.092 Uiso 1 1 calc R U . . .
H22B H 0.665894 1.730922 0.596693 0.092 Uiso 1 1 calc R U . . .
H22C H 0.571487 1.743301 0.558620 0.092 Uiso 1 1 calc R U . . .
C23 C 0.5338(15) 1.5493(12) 0.5889(5) 0.063(5) Uani 1 1 d . . . . .
H23A H 0.492895 1.580437 0.609012 0.094 Uiso 1 1 calc R U . . .
H23B H 0.485138 1.524811 0.565212 0.094 Uiso 1 1 calc R U . . .
H23C H 0.574398 1.499815 0.603725 0.094 Uiso 1 1 calc R U . . .
C24 C 0.7637(12) 1.3185(9) 0.3984(5) 0.046(4) Uani 1 1 d . . . . .
H24 H 0.834727 1.297056 0.400081 0.055 Uiso 1 1 calc R U . . .
C25 C 0.6806(12) 1.2592(10) 0.3842(5) 0.053(4) Uani 1 1 d . . . . .
H25 H 0.695812 1.199174 0.376191 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5727(14) 1.2895(10) 0.3818(5) 0.050(4) Uani 1 1 d . . . . .
C27 C 0.5604(12) 1.3756(10) 0.3928(5) 0.052(4) Uani 1 1 d . . . . .
H27 H 0.490291 1.399170 0.391137 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6473(11) 1.4342(9) 0.4069(5) 0.043(3) Uani 1 1 d . . . . .
H28 H 0.633994 1.494992 0.414312 0.051 Uiso 1 1 calc R U . . .
C29 C 0.3847(15) 1.2701(14) 0.3580(9) 0.102(8) Uani 1 1 d . . . . .
H29A H 0.335520 1.222173 0.347070 0.153 Uiso 1 1 calc R U . . .
H29B H 0.363084 1.294155 0.384644 0.153 Uiso 1 1 calc R U . . .
H29C H 0.383540 1.318639 0.336852 0.153 Uiso 1 1 calc R U . . .
C30 C 0.5123(19) 1.1415(13) 0.3554(11) 0.142(13) Uani 1 1 d . . . . .
H30A H 0.444848 1.112248 0.344932 0.213 Uiso 1 1 calc R U . . .
H30B H 0.559684 1.140106 0.333009 0.213 Uiso 1 1 calc R U . . .
H30C H 0.545698 1.109407 0.380699 0.213 Uiso 1 1 calc R U . . .
C31 C 1.2175(12) 1.2743(10) 0.4961(5) 0.050(4) Uani 1 1 d . . . . .
C32 C 1.2133(12) 1.1800(12) 0.5007(5) 0.049(4) Uani 1 1 d . . . . .
C33 C 1.2076(12) 1.1559(11) 0.5456(5) 0.054(4) Uani 1 1 d . . . . .
C34 C 1.2098(12) 1.2424(11) 0.5672(5) 0.050(4) Uani 1 1 d . . . . .
C35 C 1.2178(11) 1.3138(11) 0.5372(5) 0.051(4) Uani 1 1 d . . . . .
C36 C 1.2340(13) 1.3242(13) 0.4575(6) 0.073(6) Uani 1 1 d . . . . .
H36A H 1.233267 1.389160 0.463363 0.109 Uiso 1 1 calc R U . . .
H36B H 1.302755 1.307334 0.448520 0.109 Uiso 1 1 calc R U . . .
H36C H 1.177117 1.309519 0.434657 0.109 Uiso 1 1 calc R U . . .
C37 C 1.2344(16) 1.1131(14) 0.4669(6) 0.074(6) Uani 1 1 d . . . . .
H37A H 1.226674 1.051667 0.477628 0.111 Uiso 1 1 calc R U . . .
H37B H 1.183485 1.122573 0.441320 0.111 Uiso 1 1 calc R U . . .
H37C H 1.306825 1.121507 0.459634 0.111 Uiso 1 1 calc R U . . .
C38 C 1.2206(13) 1.0679(11) 0.5653(5) 0.058(4) Uani 1 1 d . . . . .
H38A H 1.215492 1.021239 0.543113 0.087 Uiso 1 1 calc R U . . .
H38B H 1.290292 1.064325 0.582450 0.087 Uiso 1 1 calc R U . . .
H38C H 1.164688 1.058300 0.583834 0.087 Uiso 1 1 calc R U . . .
C39 C 1.2274(14) 1.2548(13) 0.6154(5) 0.063(5) Uani 1 1 d . . . . .
H39A H 1.217804 1.196787 0.629449 0.095 Uiso 1 1 calc R U . . .
H39B H 1.299662 1.277026 0.623948 0.095 Uiso 1 1 calc R U . . .
H39C H 1.175969 1.298602 0.624032 0.095 Uiso 1 1 calc R U . . .
C40 C 1.2381(13) 1.4085(11) 0.5491(7) 0.072(6) Uani 1 1 d . . . . .
H40A H 1.302261 1.432247 0.540090 0.087 Uiso 1 1 d R U . . .
H40B H 1.237991 1.410617 0.579530 0.087 Uiso 1 1 d R U . . .
H40C H 1.175901 1.440667 0.537010 0.087 Uiso 1 1 d R U . . .
C41 C 0.8243(11) 1.1832(9) 0.5002(4) 0.035(3) Uani 1 1 d . . . . .
H41A H 0.804273 1.236534 0.482042 0.042 Uiso 1 1 calc R U . . .
H41B H 0.770182 1.135654 0.492839 0.042 Uiso 1 1 calc R U . . .
C42 C 0.8262(11) 1.2089(9) 0.5472(4) 0.038(3) Uani 1 1 d . . . . .
H42A H 0.808634 1.155279 0.563740 0.046 Uiso 1 1 calc R U . . .
H42B H 0.771696 1.255679 0.550053 0.046 Uiso 1 1 calc R U . . .
C43 C 0.9510(12) 1.0214(9) 0.5039(4) 0.041(3) Uani 1 1 d . . . . .
C44 C 0.8736(15) 0.9849(10) 0.5259(5) 0.055(4) Uani 1 1 d . . . . .
H44 H 0.817106 1.021487 0.533435 0.066 Uiso 1 1 calc R U . . .
C45 C 0.8791(17) 0.8938(11) 0.5371(5) 0.063(5) Uani 1 1 d . . . . .
H45 H 0.825341 0.868794 0.552164 0.076 Uiso 1 1 calc R U . . .
C46 C 0.9569(18) 0.8412(11) 0.5275(6) 0.069(6) Uani 1 1 d . . . . .
H46 H 0.961922 0.780744 0.537682 0.083 Uiso 1 1 calc R U . . .
C47 C 1.0284(18) 0.8729(11) 0.5034(7) 0.077(7) Uani 1 1 d . . . . .
H47 H 1.080798 0.833496 0.494571 0.093 Uiso 1 1 calc R U . . .
C48 C 1.0267(14) 0.9614(10) 0.4914(5) 0.058(4) Uani 1 1 d . . . . .
H48 H 1.078094 0.982803 0.474235 0.069 Uiso 1 1 calc R U . . .
C49 C 0.9351(12) 1.1320(8) 0.4316(4) 0.043(4) Uani 1 1 d . . . . .
C50 C 0.8600(12) 1.0732(10) 0.4115(4) 0.046(4) Uani 1 1 d . . . . .
H50 H 0.821357 1.033909 0.427777 0.055 Uiso 1 1 calc R U . . .
C51 C 0.8419(14) 1.0727(9) 0.3662(4) 0.049(4) Uani 1 1 d . . . . .
H51 H 0.787103 1.035425 0.352444 0.059 Uiso 1 1 calc R U . . .
C52 C 0.9018(14) 1.1249(10) 0.3412(5) 0.053(4) Uani 1 1 d . . . . .
H52 H 0.888437 1.122891 0.310943 0.064 Uiso 1 1 calc R U . . .
C53 C 0.9797(14) 1.1790(9) 0.3608(4) 0.051(4) Uani 1 1 d . . . . .
H53 H 1.022097 1.213117 0.343736 0.061 Uiso 1 1 calc R U . . .
C54 C 0.9997(12) 1.1858(9) 0.4068(4) 0.044(3) Uani 1 1 d . . . . .
H54 H 1.053531 1.224487 0.420157 0.053 Uiso 1 1 calc R U . . .
C55 C 0.9855(13) 1.1905(9) 0.6198(4) 0.046(4) Uani 1 1 d . . . . .
C56 C 1.0004(13) 1.2310(10) 0.6606(5) 0.048(4) Uani 1 1 d . . . . .
H56 H 0.994962 1.294702 0.663082 0.058 Uiso 1 1 calc R U . . .
C57 C 1.0226(13) 1.1793(12) 0.6967(5) 0.057(5) Uani 1 1 d . . . . .
H57 H 1.037668 1.208306 0.723642 0.068 Uiso 1 1 calc R U . . .
C58 C 1.0237(17) 1.0849(13) 0.6948(5) 0.073(6) Uani 1 1 d . . . . .
H58 H 1.033417 1.050172 0.720328 0.088 Uiso 1 1 calc R U . . .
C59 C 1.0107(14) 1.0436(12) 0.6560(5) 0.061(5) Uani 1 1 d . . . . .
H59 H 1.015375 0.979646 0.654287 0.073 Uiso 1 1 calc R U . . .
C60 C 0.9902(13) 1.0955(9) 0.6181(5) 0.051(4) Uani 1 1 d . . . . .
H60 H 0.979396 1.065856 0.591193 0.061 Uiso 1 1 calc R U . . .
C61 C 0.9254(13) 1.3635(9) 0.5890(4) 0.044(4) Uani 1 1 d . . . . .
C62 C 0.9893(13) 1.4385(9) 0.5830(5) 0.048(4) Uani 1 1 d . . . . .
H62 H 1.049002 1.431556 0.567726 0.057 Uiso 1 1 calc R U . . .
C63 C 0.9670(15) 1.5221(10) 0.5989(5) 0.059(5) Uani 1 1 d . . . . .
H63 H 1.012023 1.571869 0.594805 0.071 Uiso 1 1 calc R U . . .
C64 C 0.8806(16) 1.5341(11) 0.6205(5) 0.061(5) Uani 1 1 d . . . . .
H64 H 0.864442 1.591939 0.631013 0.073 Uiso 1 1 calc R U . . .
C65 C 0.8178(16) 1.4612(11) 0.6265(4) 0.060(5) Uani 1 1 d . . . . .
H65 H 0.757789 1.469345 0.641499 0.072 Uiso 1 1 calc R U . . .
C66 C 0.8387(13) 1.3762(10) 0.6117(4) 0.049(4) Uani 1 1 d . . . . .
H66 H 0.794298 1.326739 0.616874 0.059 Uiso 1 1 calc R U . . .
C67 C 0.6558(12) 1.8824(8) 0.3202(4) 0.041(3) Uani 1 1 d . . . . .
C68 C 0.6196(12) 1.8676(9) 0.3603(4) 0.043(3) Uani 1 1 d . . . . .
C69 C 0.7064(12) 1.8396(9) 0.3886(4) 0.043(3) Uani 1 1 d . . . . .
C70 C 0.7962(12) 1.8411(8) 0.3680(4) 0.035(3) Uani 1 1 d . . . . .
C71 C 0.7675(12) 1.8651(9) 0.3251(4) 0.040(3) Uani 1 1 d . . . . .
C72 C 0.5922(15) 1.9260(11) 0.2816(5) 0.062(5) Uani 1 1 d . . . . .
H72A H 0.635415 1.928211 0.257877 0.094 Uiso 1 1 calc R U . . .
H72B H 0.527859 1.890521 0.273202 0.094 Uiso 1 1 calc R U . . .
H72C H 0.572320 1.987528 0.288999 0.094 Uiso 1 1 calc R U . . .
C73 C 0.5132(12) 1.8889(11) 0.3739(5) 0.055(4) Uani 1 1 d . . . . .
H73A H 0.464315 1.907098 0.348888 0.083 Uiso 1 1 calc R U . . .
H73B H 0.485164 1.835274 0.386914 0.083 Uiso 1 1 calc R U . . .
H73C H 0.520452 1.938298 0.394735 0.083 Uiso 1 1 calc R U . . .
C74 C 0.7101(16) 1.8253(10) 0.4370(4) 0.061(5) Uani 1 1 d . . . . .
H74A H 0.637756 1.826698 0.444954 0.092 Uiso 1 1 calc R U . . .
H74B H 0.742657 1.766622 0.444758 0.092 Uiso 1 1 calc R U . . .
H74C H 0.752381 1.873388 0.452128 0.092 Uiso 1 1 calc R U . . .
C75 C 0.9079(13) 1.8253(10) 0.3889(6) 0.063(5) Uani 1 1 d . . . . .
H75A H 0.957429 1.829836 0.367388 0.094 Uiso 1 1 calc R U . . .
H75B H 0.925960 1.870752 0.411158 0.094 Uiso 1 1 calc R U . . .
H75C H 0.912894 1.764882 0.401724 0.094 Uiso 1 1 calc R U . . .
C76 C 0.8449(15) 1.8892(11) 0.2939(5) 0.063(5) Uani 1 1 d . . . . .
H76A H 0.805527 1.903483 0.266031 0.095 Uiso 1 1 calc R U . . .
H76B H 0.887040 1.941758 0.304541 0.095 Uiso 1 1 calc R U . . .
H76C H 0.892328 1.837894 0.290900 0.095 Uiso 1 1 calc R U . . .
C77 C 0.6527(13) 1.5687(10) 0.2727(5) 0.052(4) Uani 1 1 d . . . . .
H77A H 0.603547 1.567903 0.245777 0.063 Uiso 1 1 calc R U . . .
H77B H 0.705078 1.519508 0.271364 0.063 Uiso 1 1 calc R U . . .
C78 C 0.5922(15) 1.5539(12) 0.3094(6) 0.070(5) Uani 1 1 d . . . . .
H78A H 0.638830 1.524335 0.332826 0.084 Uiso 1 1 calc R U . . .
H78B H 0.531838 1.512864 0.300721 0.084 Uiso 1 1 calc R U . . .
C79 C 0.8571(13) 1.6408(10) 0.2729(4) 0.045(4) Uani 1 1 d . . . . .
C80 C 0.8791(14) 1.5936(10) 0.2351(5) 0.053(4) Uani 1 1 d . . . . .
H80 H 0.824044 1.578864 0.212999 0.063 Uiso 1 1 calc R U . . .
C81 C 0.9824(16) 1.5709(10) 0.2321(5) 0.060(5) Uani 1 1 d . . . . .
H81 H 0.998580 1.540785 0.207057 0.072 Uiso 1 1 calc R U . . .
C82 C 1.0644(14) 1.5895(11) 0.2638(6) 0.059(4) Uani 1 1 d . . . . .
H82 H 1.135185 1.572912 0.260201 0.071 Uiso 1 1 calc R U . . .
C83 C 1.0432(12) 1.6322(10) 0.3003(5) 0.048(4) Uani 1 1 d . . . . .
H83 H 1.098768 1.643324 0.322724 0.057 Uiso 1 1 calc R U . . .
C84 C 0.9411(12) 1.6588(9) 0.3045(4) 0.041(3) Uani 1 1 d . . . . .
H84 H 0.927379 1.690213 0.329587 0.050 Uiso 1 1 calc R U . . .
C85 C 0.6844(11) 1.7349(12) 0.2261(5) 0.055(4) Uani 1 1 d D . . . .
C86 C 0.5794(13) 1.7493(16) 0.2116(5) 0.091(7) Uani 1 1 d D . . . .
H86 H 0.525851 1.721962 0.225881 0.109 Uiso 1 1 calc R U . . .
C87 C 0.5503(15) 1.8043(18) 0.1756(6) 0.107(9) Uani 1 1 d D . . . .
H87 H 0.477370 1.814834 0.166057 0.128 Uiso 1 1 calc R U . . .
C88 C 0.6268(15) 1.8424(17) 0.1544(7) 0.094(7) Uani 1 1 d D . . . .
H88 H 0.607021 1.876411 0.129166 0.113 Uiso 1 1 calc R U . . .
C89 C 0.7318(16) 1.8321(14) 0.1693(6) 0.080(6) Uani 1 1 d D . . . .
H89 H 0.785628 1.861541 0.155955 0.096 Uiso 1 1 calc R U . . .
C90 C 0.7569(15) 1.7775(10) 0.2044(5) 0.066(5) Uani 1 1 d D . . . .
H90 H 0.829987 1.768788 0.214275 0.079 Uiso 1 1 calc R U . . .
C91 C 0.4762(12) 1.6238(9) 0.3756(5) 0.043(3) Uani 1 1 d . . . . .
C92 C 0.5247(12) 1.6415(10) 0.4171(4) 0.045(3) Uani 1 1 d . . . . .
H92 H 0.589971 1.673657 0.421376 0.054 Uiso 1 1 calc R U . . .
C93 C 0.4757(12) 1.6111(11) 0.4523(5) 0.049(4) Uani 1 1 d . . . . .
H93 H 0.506967 1.624469 0.480504 0.059 Uiso 1 1 calc R U . . .
C94 C 0.3837(14) 1.5628(10) 0.4461(5) 0.052(4) Uani 1 1 d . . . . .
H94 H 0.350731 1.541690 0.469752 0.062 Uiso 1 1 calc R U . . .
C95 C 0.3392(13) 1.5450(10) 0.4046(5) 0.054(4) Uani 1 1 d . . . . .
H95 H 0.276819 1.509001 0.400403 0.064 Uiso 1 1 calc R U . . .
C96 C 0.3798(11) 1.5761(10) 0.3703(5) 0.045(3) Uani 1 1 d . . . . .
H96 H 0.343867 1.565960 0.342506 0.055 Uiso 1 1 calc R U . . .
C97 C 0.4301(14) 1.6833(18) 0.2900(5) 0.084(7) Uani 1 1 d . . . . .
C98 C 0.3844(18) 1.7622(14) 0.2874(9) 0.109(10) Uani 1 1 d . . . . .
H98 H 0.407820 1.802827 0.309915 0.131 Uiso 1 1 calc R U . . .
C99 C 0.300(2) 1.799(2) 0.2543(7) 0.132(12) Uani 1 1 d . . . . .
H99 H 0.273891 1.858672 0.252419 0.158 Uiso 1 1 calc R U . . .
C100 C 0.2659(18) 1.7214(18) 0.2244(8) 0.097(8) Uani 1 1 d . . . . .
H100 H 0.207200 1.732077 0.203326 0.117 Uiso 1 1 calc R U . . .
C101 C 0.3131(16) 1.6348(18) 0.2251(6) 0.088(7) Uani 1 1 d . . . . .
H101 H 0.292533 1.591832 0.203251 0.106 Uiso 1 1 calc R U . . .
C102 C 0.3903(15) 1.6150(15) 0.2587(6) 0.076(6) Uani 1 1 d . . . . .
H102 H 0.418088 1.555450 0.261431 0.091 Uiso 1 1 calc R U . . .
C103 C 0.5852(19) 0.3330(19) 0.2215(6) 0.103(8) Uani 1 1 d . . . . .
H10A H 0.528231 0.379007 0.217413 0.124 Uiso 1 1 calc R U . . .
H10B H 0.557080 0.276500 0.207679 0.124 Uiso 1 1 calc R U . . .
C104 C 0.505(2) 0.7710(17) 0.0315(8) 0.105(8) Uani 1 1 d . . . . .
H10C H 0.432700 0.797637 0.025832 0.126 Uiso 1 1 calc R U . . .
H10D H 0.556181 0.820348 0.038930 0.126 Uiso 1 1 calc R U . . .
C105 C 0.378(3) 2.100(3) 0.1648(12) 0.24(3) Uani 1 1 d . . . . .
H10E H 0.397357 2.079401 0.136923 0.291 Uiso 1 1 calc R U . . .
H10F H 0.346969 2.161506 0.161016 0.291 Uiso 1 1 calc R U . . .
C106 C 0.761(3) 0.891(2) 0.6621(8) 0.138(12) Uani 1 1 d . . . . .
H10G H 0.689585 0.866121 0.653361 0.166 Uiso 1 1 calc R U . . .
H10H H 0.766762 0.950703 0.648537 0.166 Uiso 1 1 calc R U . . .
F1 F 0.4492(16) 0.985(2) 0.5146(7) 0.228(12) Uani 1 1 d . . . . .
F2 F 0.4987(13) 1.0457(10) 0.5715(5) 0.130(5) Uani 1 1 d . . . . .
F3 F 0.5987(17) 1.0328(13) 0.5154(8) 0.189(10) Uani 1 1 d . . . . .
F4 F 0.585(2) 0.8907(10) 0.5203(6) 0.203(11) Uani 1 1 d . . . . .
F5 F 0.5006(19) 0.9039(12) 0.5773(6) 0.181(9) Uani 1 1 d . . . . .
F6 F 0.6469(14) 0.988(3) 0.5741(7) 0.36(3) Uani 1 1 d . . . . .
F7 F 0.2347(17) 1.3986(17) 0.1116(5) 0.206(11) Uani 1 1 d . . . . .
F8 F 0.3365(12) 1.385(2) 0.2053(6) 0.234(14) Uani 1 1 d . . . . .
F9 F 0.1880(11) 1.4393(13) 0.1771(4) 0.133(6) Uani 1 1 d . . . . .
F10 F 0.3732(12) 1.3216(12) 0.1413(6) 0.148(7) Uani 1 1 d . . . . .
F11 F 0.3479(19) 1.4760(12) 0.1558(7) 0.180(9) Uani 1 1 d . . . . .
F12 F 0.2157(13) 1.2935(15) 0.1680(6) 0.167(8) Uani 1 1 d . . . . .
Cl1 Cl 0.6168(6) 0.3139(4) 0.27491(17) 0.103(2) Uani 1 1 d . . . . .
Cl2 Cl 0.6939(5) 0.3700(4) 0.19637(16) 0.0826(15) Uani 1 1 d . . . . .
Cl3 Cl 0.5092(6) 0.6899(5) 0.0758(2) 0.114(2) Uani 1 1 d . . . . .
Cl4 Cl 0.5348(5) 0.7163(5) -0.0118(2) 0.111(2) Uani 1 1 d . . . . .
Cl5 Cl 0.4876(16) 2.1028(11) 0.2015(6) 0.371(14) Uani 1 1 d . . . . .
Cl6 Cl 0.2863(13) 2.0266(12) 0.1830(4) 0.292(9) Uani 1 1 d . . . . .
Cl7 Cl 0.7844(10) 0.9011(7) 0.7186(3) 0.182(5) Uani 1 1 d . . . . .
Cl8 Cl 0.8594(6) 0.8171(4) 0.64665(19) 0.107(2) Uani 1 1 d . . . . .
Cl9 Cl 0.185(2) 0.888(2) 0.3463(9) 0.62(3) Uani 1 1 d . . . . .
Cl10 Cl 0.1950(16) 1.0491(12) 0.3119(9) 0.385(15) Uani 1 1 d . . . . .
C107 C 0.121(4) 0.983(3) 0.3540(14) 0.198(18) Uani 1 1 d . U . . .
H10I H 0.136924 1.006795 0.383437 0.237 Uiso 1 1 calc R U . . .
H10J H 0.043647 0.978233 0.345780 0.237 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.085(11) . ?
Ru1 N5 2.069(12) . ?
Ru1 N7 2.092(11) . ?
Ru1 N9 2.103(11) . ?
Ru1 C1 2.054(14) . ?
Ru1 C2 2.060(14) . ?
Fe1 P1 2.232(4) . ?
Fe1 P2 2.229(5) . ?
Fe1 N1 1.953(12) . ?
Fe1 C31 2.141(15) . ?
Fe1 C32 2.143(16) . ?
Fe1 C33 2.158(16) . ?
Fe1 C34 2.113(14) . ?
Fe1 C35 2.145(15) . ?
Fe2 P3 2.232(4) . ?
Fe2 P4 2.236(5) . ?
Fe2 N2 1.946(11) . ?
Fe2 C67 2.110(13) . ?
Fe2 C68 2.142(14) . ?
Fe2 C69 2.106(14) . ?
Fe2 C70 2.113(13) . ?
Fe2 C71 2.093(15) . ?
P1 C41 1.834(14) . ?
P1 C43 1.842(15) . ?
P1 C49 1.814(14) . ?
P2 C42 1.861(13) . ?
P2 C55 1.833(13) . ?
P2 C61 1.822(15) . ?
P3 C77 1.827(14) . ?
P3 C79 1.828(17) . ?
P3 C85 1.858(15) . ?
P4 C78 1.834(19) . ?
P4 C91 1.844(16) . ?
P4 C97 1.794(17) . ?
P5 F1 1.528(18) . ?
P5 F2 1.608(16) . ?
P5 F3 1.510(17) . ?
P5 F4 1.479(15) . ?
P5 F5 1.586(18) . ?
P5 F6 1.465(18) . ?
P6 F7 1.540(15) . ?
P6 F8 1.557(18) . ?
P6 F9 1.605(15) . ?
P6 F10 1.631(17) . ?
P6 F11 1.62(2) . ?
P6 F12 1.614(19) . ?
N1 C1 1.175(17) . ?
N2 C2 1.173(16) . ?
N3 C3 1.352(18) . ?
N3 C7 1.365(16) . ?
N4 C5 1.383(19) . ?
N4 C8 1.45(2) . ?
N4 C9 1.41(2) . ?
N5 C10 1.369(16) . ?
N5 C14 1.349(17) . ?
N6 C12 1.358(18) . ?
N6 C15 1.45(2) . ?
N6 C16 1.49(2) . ?
N7 C17 1.357(17) . ?
N7 C21 1.342(17) . ?
N8 C19 1.327(18) . ?
N8 C22 1.474(19) . ?
N8 C23 1.45(2) . ?
N9 C24 1.330(17) . ?
N9 C28 1.342(17) . ?
N10 C26 1.357(19) . ?
N10 C29 1.47(2) . ?
N10 C30 1.43(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.37(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(19) . ?
C5 C6 1.34(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.42(2) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.37(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.40(2) . ?
C12 C13 1.43(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(19) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.38(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.41(2) . ?
C19 C20 1.403(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.40(2) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.403(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.43(2) . ?
C26 C27 1.33(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.430(19) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.41(2) . ?
C31 C35 1.42(2) . ?
C31 C36 1.46(2) . ?
C32 C33 1.47(2) . ?
C32 C37 1.50(2) . ?
C33 C34 1.45(2) . ?
C33 C38 1.44(2) . ?
C34 C35 1.43(2) . ?
C34 C39 1.522(19) . ?
C35 C40 1.47(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9601 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9599 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.528(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.38(2) . ?
C43 C48 1.40(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.39(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.32(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.34(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.36(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(18) . ?
C49 C54 1.44(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.419(19) . ?
C51 H51 0.9500 . ?
C51 C52 1.39(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.36(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.446(19) . ?
C54 H54 0.9500 . ?
C55 C56 1.409(19) . ?
C55 C60 1.410(19) . ?
C56 H56 0.9500 . ?
C56 C57 1.373(19) . ?
C57 H57 0.9500 . ?
C57 C58 1.40(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.36(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.418(19) . ?
C60 H60 0.9500 . ?
C61 C62 1.40(2) . ?
C61 C66 1.39(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.38(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.37(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.37(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.38(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.42(2) . ?
C67 C71 1.43(2) . ?
C67 C72 1.519(17) . ?
C68 C69 1.393(19) . ?
C68 C73 1.50(2) . ?
C69 C70 1.38(2) . ?
C69 C74 1.533(19) . ?
C70 C71 1.402(18) . ?
C70 C75 1.506(19) . ?
C71 C76 1.51(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.48(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.44(2) . ?
C79 C84 1.39(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.37(2) . ?
C81 H81 0.9500 . ?
C81 C82 1.38(2) . ?
C82 H82 0.9500 . ?
C82 C83 1.37(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.37(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.371(12) . ?
C85 C90 1.363(12) . ?
C86 H86 0.9500 . ?
C86 C87 1.41(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.363(12) . ?
C88 H88 0.9500 . ?
C88 C89 1.365(12) . ?
C89 H89 0.9500 . ?
C89 C90 1.38(2) . ?
C90 H90 0.9500 . ?
C91 C92 1.399(19) . ?
C91 C96 1.40(2) . ?
C92 H92 0.9500 . ?
C92 C93 1.41(2) . ?
C93 H93 0.9500 . ?
C93 C94 1.36(2) . ?
C94 H94 0.9500 . ?
C94 C95 1.39(2) . ?
C95 H95 0.9500 . ?
C95 C96 1.33(2) . ?
C96 H96 0.9500 . ?
C97 C98 1.30(3) . ?
C97 C102 1.46(3) . ?
C98 H98 0.9500 . ?
C98 C99 1.50(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.51(4) . ?
C100 H100 0.9500 . ?
C100 C101 1.41(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.38(2) . ?
C102 H102 0.9500 . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 Cl1 1.71(2) . ?
C103 Cl2 1.76(2) . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
C104 Cl3 1.84(3) . ?
C104 Cl4 1.67(2) . ?
C105 H10E 0.9900 . ?
C105 H10F 0.9900 . ?
C105 Cl5 1.70(3) . ?
C105 Cl6 1.74(3) . ?
C106 H10G 0.9900 . ?
C106 H10H 0.9900 . ?
C106 Cl7 1.77(3) . ?
C106 Cl8 1.77(3) . ?
Cl9 C107 1.65(5) . ?
Cl10 C107 1.97(4) . ?
C107 H10I 0.9900 . ?
C107 H10J 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 N7 177.1(5) . . ?
N3 Ru1 N9 88.2(5) . . ?
N5 Ru1 N3 91.2(5) . . ?
N5 Ru1 N7 91.4(5) . . ?
N5 Ru1 N9 179.2(5) . . ?
N7 Ru1 N9 89.2(4) . . ?
C1 Ru1 N3 91.9(5) . . ?
C1 Ru1 N5 87.8(5) . . ?
C1 Ru1 N7 89.6(5) . . ?
C1 Ru1 N9 91.6(4) . . ?
C1 Ru1 C2 178.4(6) . . ?
C2 Ru1 N3 88.4(5) . . ?
C2 Ru1 N5 90.6(5) . . ?
C2 Ru1 N7 90.1(5) . . ?
C2 Ru1 N9 90.0(5) . . ?
P2 Fe1 P1 84.64(15) . . ?
N1 Fe1 P1 86.4(4) . . ?
N1 Fe1 P2 89.3(4) . . ?
N1 Fe1 C31 90.6(5) . . ?
N1 Fe1 C32 119.7(6) . . ?
N1 Fe1 C33 157.2(6) . . ?
N1 Fe1 C34 132.6(6) . . ?
N1 Fe1 C35 96.8(6) . . ?
C31 Fe1 P1 123.3(5) . . ?
C31 Fe1 P2 152.0(5) . . ?
C31 Fe1 C32 38.3(6) . . ?
C31 Fe1 C33 66.6(6) . . ?
C31 Fe1 C35 38.7(6) . . ?
C32 Fe1 P1 98.0(4) . . ?
C32 Fe1 P2 151.0(4) . . ?
C32 Fe1 C33 40.0(6) . . ?
C32 Fe1 C35 64.5(7) . . ?
C33 Fe1 P1 104.8(4) . . ?
C33 Fe1 P2 111.2(5) . . ?
C34 Fe1 P1 141.0(5) . . ?
C34 Fe1 P2 94.6(4) . . ?
C34 Fe1 C31 65.5(6) . . ?
C34 Fe1 C32 65.3(6) . . ?
C34 Fe1 C33 39.7(6) . . ?
C34 Fe1 C35 39.2(6) . . ?
C35 Fe1 P1 161.4(5) . . ?
C35 Fe1 P2 113.6(5) . . ?
C35 Fe1 C33 66.5(6) . . ?
P3 Fe2 P4 82.95(17) . . ?
N2 Fe2 P3 91.0(3) . . ?
N2 Fe2 P4 87.7(4) . . ?
N2 Fe2 C67 154.7(5) . . ?
N2 Fe2 C68 126.6(5) . . ?
N2 Fe2 C69 92.5(5) . . ?
N2 Fe2 C70 90.1(5) . . ?
N2 Fe2 C71 121.6(5) . . ?
C67 Fe2 P3 105.4(4) . . ?
C67 Fe2 P4 112.9(4) . . ?
C67 Fe2 C68 38.9(5) . . ?
C67 Fe2 C70 65.2(5) . . ?
C68 Fe2 P3 142.3(4) . . ?
C68 Fe2 P4 99.5(4) . . ?
C69 Fe2 P3 157.7(4) . . ?
C69 Fe2 P4 119.2(4) . . ?
C69 Fe2 C67 65.1(5) . . ?
C69 Fe2 C68 38.3(5) . . ?
C69 Fe2 C70 38.1(6) . . ?
C70 Fe2 P3 119.9(4) . . ?
C70 Fe2 P4 157.1(4) . . ?
C70 Fe2 C68 64.1(6) . . ?
C71 Fe2 P3 94.3(4) . . ?
C71 Fe2 P4 150.7(4) . . ?
C71 Fe2 C67 39.7(6) . . ?
C71 Fe2 C68 65.5(6) . . ?
C71 Fe2 C69 65.2(5) . . ?
C71 Fe2 C70 38.9(5) . . ?
C41 P1 Fe1 106.1(4) . . ?
C41 P1 C43 103.1(7) . . ?
C43 P1 Fe1 123.1(4) . . ?
C49 P1 Fe1 120.6(5) . . ?
C49 P1 C41 101.1(6) . . ?
C49 P1 C43 99.6(6) . . ?
C42 P2 Fe1 110.3(4) . . ?
C55 P2 Fe1 118.4(5) . . ?
C55 P2 C42 102.4(7) . . ?
C61 P2 Fe1 120.8(5) . . ?
C61 P2 C42 101.7(7) . . ?
C61 P2 C55 100.6(6) . . ?
C77 P3 Fe2 110.1(6) . . ?
C77 P3 C79 100.1(7) . . ?
C77 P3 C85 104.7(7) . . ?
C79 P3 Fe2 119.7(5) . . ?
C79 P3 C85 101.4(6) . . ?
C85 P3 Fe2 118.5(6) . . ?
C78 P4 Fe2 102.4(6) . . ?
C78 P4 C91 103.3(8) . . ?
C91 P4 Fe2 120.8(5) . . ?
C97 P4 Fe2 122.8(7) . . ?
C97 P4 C78 102.1(10) . . ?
C97 P4 C91 102.3(7) . . ?
F1 P5 F2 81.0(12) . . ?
F1 P5 F5 97.2(14) . . ?
F3 P5 F1 83.4(14) . . ?
F3 P5 F2 95.1(11) . . ?
F3 P5 F5 177.5(13) . . ?
F4 P5 F1 94.4(14) . . ?
F4 P5 F2 172.5(13) . . ?
F4 P5 F3 90.2(12) . . ?
F4 P5 F5 92.1(10) . . ?
F5 P5 F2 82.5(9) . . ?
F6 P5 F1 159(2) . . ?
F6 P5 F2 84.0(13) . . ?
F6 P5 F3 84.1(17) . . ?
F6 P5 F4 101.9(17) . . ?
F6 P5 F5 94.6(18) . . ?
F7 P6 F8 169.9(17) . . ?
F7 P6 F9 93.7(10) . . ?
F7 P6 F10 88.1(10) . . ?
F7 P6 F11 88.1(13) . . ?
F7 P6 F12 99.0(14) . . ?
F8 P6 F9 85.3(11) . . ?
F8 P6 F10 93.4(11) . . ?
F8 P6 F11 81.9(13) . . ?
F8 P6 F12 91.0(12) . . ?
F9 P6 F10 176.6(10) . . ?
F9 P6 F11 89.8(11) . . ?
F9 P6 F12 86.8(10) . . ?
F11 P6 F10 93.1(10) . . ?
F12 P6 F10 90.1(11) . . ?
F12 P6 F11 172.4(12) . . ?
C1 N1 Fe1 176.7(12) . . ?
C2 N2 Fe2 178.3(12) . . ?
C3 N3 Ru1 124.1(9) . . ?
C3 N3 C7 113.5(12) . . ?
C7 N3 Ru1 122.2(10) . . ?
C5 N4 C8 118.6(13) . . ?
C5 N4 C9 123.5(15) . . ?
C9 N4 C8 116.9(15) . . ?
C10 N5 Ru1 123.0(10) . . ?
C14 N5 Ru1 123.1(9) . . ?
C14 N5 C10 113.9(13) . . ?
C12 N6 C15 121.4(13) . . ?
C12 N6 C16 118.6(15) . . ?
C15 N6 C16 119.9(14) . . ?
C17 N7 Ru1 122.6(9) . . ?
C21 N7 Ru1 121.2(10) . . ?
C21 N7 C17 115.8(12) . . ?
C19 N8 C22 121.8(14) . . ?
C19 N8 C23 120.7(13) . . ?
C23 N8 C22 117.2(14) . . ?
C24 N9 Ru1 120.9(10) . . ?
C24 N9 C28 118.6(12) . . ?
C28 N9 Ru1 120.5(9) . . ?
C26 N10 C29 118.2(14) . . ?
C26 N10 C30 122.0(16) . . ?
C30 N10 C29 119.6(15) . . ?
N1 C1 Ru1 177.8(13) . . ?
N2 C2 Ru1 178.7(12) . . ?
N3 C3 H3 117.7 . . ?
N3 C3 C4 124.7(13) . . ?
C4 C3 H3 117.7 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(14) . . ?
C5 C4 H4 119.5 . . ?
N4 C5 C4 123.3(14) . . ?
C6 C5 N4 119.8(13) . . ?
C6 C5 C4 116.8(13) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(13) . . ?
C7 C6 H6 120.1 . . ?
N3 C7 C6 124.2(14) . . ?
N3 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 H10 116.9 . . ?
C11 C10 N5 126.2(14) . . ?
C11 C10 H10 116.9 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(13) . . ?
C12 C11 H11 120.2 . . ?
N6 C12 C11 123.7(14) . . ?
N6 C12 C13 120.3(14) . . ?
C11 C12 C13 115.7(13) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(13) . . ?
C14 C13 H13 120.2 . . ?
N5 C14 C13 124.7(13) . . ?
N5 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 H17 117.6 . . ?
N7 C17 C18 124.8(13) . . ?
C18 C17 H17 117.6 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(13) . . ?
C19 C18 H18 120.1 . . ?
N8 C19 C18 122.4(13) . . ?
N8 C19 C20 122.2(13) . . ?
C20 C19 C18 115.4(13) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(13) . . ?
C21 C20 H20 119.6 . . ?
N7 C21 C20 123.3(13) . . ?
N7 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 H24 118.6 . . ?
N9 C24 C25 122.9(14) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(13) . . ?
C26 C25 H25 120.1 . . ?
N10 C26 C25 119.4(14) . . ?
C27 C26 N10 125.2(16) . . ?
C27 C26 C25 115.2(14) . . ?
C26 C27 H27 118.3 . . ?
C26 C27 C28 123.4(15) . . ?
C28 C27 H27 118.3 . . ?
N9 C28 C27 120.2(13) . . ?
N9 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N10 C29 H29A 109.5 . . ?
N10 C29 H29B 109.5 . . ?
N10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N10 C30 H30A 109.5 . . ?
N10 C30 H30B 109.5 . . ?
N10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Fe1 70.9(9) . . ?
C32 C31 C35 108.1(14) . . ?
C32 C31 C36 126.8(17) . . ?
C35 C31 Fe1 70.8(9) . . ?
C35 C31 C36 124.5(16) . . ?
C36 C31 Fe1 130.5(11) . . ?
C31 C32 Fe1 70.8(9) . . ?
C31 C32 C33 110.3(14) . . ?
C31 C32 C37 124.8(16) . . ?
C33 C32 Fe1 70.5(9) . . ?
C33 C32 C37 123.8(16) . . ?
C37 C32 Fe1 135.0(11) . . ?
C32 C33 Fe1 69.5(9) . . ?
C34 C33 Fe1 68.5(9) . . ?
C34 C33 C32 103.7(14) . . ?
C38 C33 Fe1 135.1(12) . . ?
C38 C33 C32 128.1(16) . . ?
C38 C33 C34 126.9(15) . . ?
C33 C34 Fe1 71.8(8) . . ?
C33 C34 C39 124.6(15) . . ?
C35 C34 Fe1 71.6(8) . . ?
C35 C34 C33 110.0(14) . . ?
C35 C34 C39 124.0(15) . . ?
C39 C34 Fe1 134.0(12) . . ?
C31 C35 Fe1 70.5(9) . . ?
C31 C35 C34 107.8(14) . . ?
C31 C35 C40 127.5(16) . . ?
C34 C35 Fe1 69.2(8) . . ?
C34 C35 C40 124.1(16) . . ?
C40 C35 Fe1 132.4(12) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 113.8 . . ?
C35 C40 H40B 105.5 . . ?
C35 C40 H40C 105.2 . . ?
H40A C40 H40B 112.7 . . ?
H40A C40 H40C 112.6 . . ?
H40B C40 H40C 106.3 . . ?
P1 C41 H41A 109.5 . . ?
P1 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 P1 110.6(9) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
P2 C42 H42A 109.4 . . ?
P2 C42 H42B 109.4 . . ?
C41 C42 P2 111.1(10) . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 P1 123.1(12) . . ?
C44 C43 C48 116.5(15) . . ?
C48 C43 P1 120.4(13) . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.3(17) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 121.9(19) . . ?
C46 C45 H45 119.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(17) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(19) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 H48 119.3 . . ?
C47 C48 C43 121.4(19) . . ?
C47 C48 H48 119.3 . . ?
C50 C49 P1 120.9(12) . . ?
C50 C49 C54 120.1(13) . . ?
C54 C49 P1 118.9(10) . . ?
C49 C50 H50 120.5 . . ?
C49 C50 C51 118.9(15) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 118.9 . . ?
C52 C51 C50 122.1(15) . . ?
C52 C51 H51 118.9 . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.1(14) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 119.1 . . ?
C52 C53 C54 121.8(15) . . ?
C54 C53 H53 119.1 . . ?
C49 C54 C53 117.7(14) . . ?
C49 C54 H54 121.2 . . ?
C53 C54 H54 121.2 . . ?
C56 C55 P2 124.6(11) . . ?
C56 C55 C60 117.3(13) . . ?
C60 C55 P2 118.1(11) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.7(14) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 119.2 . . ?
C56 C57 C58 121.6(15) . . ?
C58 C57 H57 119.2 . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.2(14) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.2(16) . . ?
C60 C59 H59 119.9 . . ?
C55 C60 C59 120.8(14) . . ?
C55 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 P2 120.3(13) . . ?
C66 C61 P2 121.8(12) . . ?
C66 C61 C62 117.8(14) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.1(16) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.6(15) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 120.6 . . ?
C65 C64 C63 118.7(16) . . ?
C65 C64 H64 120.6 . . ?
C64 C65 H65 118.9 . . ?
C64 C65 C66 122.3(19) . . ?
C66 C65 H65 118.9 . . ?
C61 C66 H66 120.3 . . ?
C65 C66 C61 119.5(17) . . ?
C65 C66 H66 120.3 . . ?
C68 C67 Fe2 71.8(7) . . ?
C68 C67 C71 107.3(12) . . ?
C68 C67 C72 125.7(14) . . ?
C71 C67 Fe2 69.5(8) . . ?
C71 C67 C72 126.0(14) . . ?
C72 C67 Fe2 132.9(10) . . ?
C67 C68 Fe2 69.3(8) . . ?
C67 C68 C73 128.5(13) . . ?
C69 C68 Fe2 69.4(8) . . ?
C69 C68 C67 107.6(13) . . ?
C69 C68 C73 123.3(14) . . ?
C73 C68 Fe2 132.8(11) . . ?
C68 C69 Fe2 72.3(8) . . ?
C68 C69 C74 127.2(15) . . ?
C70 C69 Fe2 71.2(8) . . ?
C70 C69 C68 109.1(13) . . ?
C70 C69 C74 122.9(14) . . ?
C74 C69 Fe2 130.7(9) . . ?
C69 C70 Fe2 70.6(8) . . ?
C69 C70 C71 109.0(13) . . ?
C69 C70 C75 125.3(13) . . ?
C71 C70 Fe2 69.8(8) . . ?
C71 C70 C75 125.6(15) . . ?
C75 C70 Fe2 128.7(9) . . ?
C67 C71 Fe2 70.8(8) . . ?
C67 C71 C76 126.7(13) . . ?
C70 C71 Fe2 71.3(8) . . ?
C70 C71 C67 106.9(13) . . ?
C70 C71 C76 124.9(14) . . ?
C76 C71 Fe2 133.7(10) . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
P3 C77 H77A 109.6 . . ?
P3 C77 H77B 109.6 . . ?
H77A C77 H77B 108.2 . . ?
C78 C77 P3 110.1(11) . . ?
C78 C77 H77A 109.6 . . ?
C78 C77 H77B 109.6 . . ?
P4 C78 H78A 109.2 . . ?
P4 C78 H78B 109.2 . . ?
C77 C78 P4 112.0(12) . . ?
C77 C78 H78A 109.2 . . ?
C77 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C80 C79 P3 119.8(12) . . ?
C84 C79 P3 121.6(11) . . ?
C84 C79 C80 118.6(15) . . ?
C79 C80 H80 121.3 . . ?
C81 C80 C79 117.3(15) . . ?
C81 C80 H80 121.3 . . ?
C80 C81 H81 118.4 . . ?
C80 C81 C82 123.1(16) . . ?
C82 C81 H81 118.4 . . ?
C81 C82 H82 120.2 . . ?
C83 C82 C81 119.6(17) . . ?
C83 C82 H82 120.2 . . ?
C82 C83 H83 120.1 . . ?
C82 C83 C84 119.7(15) . . ?
C84 C83 H83 120.1 . . ?
C79 C84 H84 119.3 . . ?
C83 C84 C79 121.5(14) . . ?
C83 C84 H84 119.3 . . ?
C86 C85 P3 120.0(12) . . ?
C90 C85 P3 122.7(11) . . ?
C90 C85 C86 116.5(16) . . ?
C85 C86 H86 119.7 . . ?
C85 C86 C87 120.6(17) . . ?
C87 C86 H86 119.7 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 C86 120.0(18) . . ?
C88 C87 H87 120.0 . . ?
C87 C88 H88 119.8 . . ?
C87 C88 C89 120(2) . . ?
C89 C88 H88 119.8 . . ?
C88 C89 H89 121.2 . . ?
C88 C89 C90 118(2) . . ?
C90 C89 H89 121.2 . . ?
C85 C90 C89 124.7(19) . . ?
C85 C90 H90 117.6 . . ?
C89 C90 H90 117.6 . . ?
C92 C91 P4 119.8(12) . . ?
C92 C91 C96 119.0(14) . . ?
C96 C91 P4 121.1(11) . . ?
C91 C92 H92 120.4 . . ?
C91 C92 C93 119.3(14) . . ?
C93 C92 H92 120.4 . . ?
C92 C93 H93 119.8 . . ?
C94 C93 C92 120.4(14) . . ?
C94 C93 H93 119.8 . . ?
C93 C94 H94 120.7 . . ?
C93 C94 C95 118.6(15) . . ?
C95 C94 H94 120.7 . . ?
C94 C95 H95 118.4 . . ?
C96 C95 C94 123.1(16) . . ?
C96 C95 H95 118.4 . . ?
C91 C96 H96 120.3 . . ?
C95 C96 C91 119.4(14) . . ?
C95 C96 H96 120.3 . . ?
C98 C97 P4 121.5(18) . . ?
C98 C97 C102 117.6(17) . . ?
C102 C97 P4 120.8(19) . . ?
C97 C98 H98 115.1 . . ?
C97 C98 C99 130(2) . . ?
C99 C98 H98 115.1 . . ?
C98 C99 H99 126.6 . . ?
C98 C99 C100 107(3) . . ?
C100 C99 H99 126.6 . . ?
C99 C100 H100 117.0 . . ?
C101 C100 C99 126(2) . . ?
C101 C100 H100 117.0 . . ?
C100 C101 H101 121.3 . . ?
C102 C101 C100 117(2) . . ?
C102 C101 H101 121.3 . . ?
C97 C102 H102 119.1 . . ?
C101 C102 C97 122(2) . . ?
C101 C102 H102 119.1 . . ?
H10A C103 H10B 107.8 . . ?
Cl1 C103 H10A 109.0 . . ?
Cl1 C103 H10B 109.0 . . ?
Cl1 C103 Cl2 113.1(13) . . ?
Cl2 C103 H10A 109.0 . . ?
Cl2 C103 H10B 109.0 . . ?
H10C C104 H10D 108.4 . . ?
Cl3 C104 H10C 110.0 . . ?
Cl3 C104 H10D 110.0 . . ?
Cl4 C104 H10C 110.0 . . ?
Cl4 C104 H10D 110.0 . . ?
Cl4 C104 Cl3 108.4(13) . . ?
H10E C105 H10F 108.4 . . ?
Cl5 C105 H10E 110.0 . . ?
Cl5 C105 H10F 110.0 . . ?
Cl5 C105 Cl6 108.3(19) . . ?
Cl6 C105 H10E 110.0 . . ?
Cl6 C105 H10F 110.0 . . ?
H10G C106 H10H 108.6 . . ?
Cl7 C106 H10G 110.3 . . ?
Cl7 C106 H10H 110.3 . . ?
Cl8 C106 H10G 110.3 . . ?
Cl8 C106 H10H 110.3 . . ?
Cl8 C106 Cl7 107.1(18) . . ?
Cl9 C107 Cl10 92(2) . . ?
Cl9 C107 H10I 113.2 . . ?
Cl9 C107 H10J 113.2 . . ?
Cl10 C107 H10I 113.2 . . ?
Cl10 C107 H10J 113.2 . . ?
H10I C107 H10J 110.6 . . ?

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 C3 C4 175.1(11) . . . . ?
Ru1 N3 C7 C6 -173.4(11) . . . . ?
Ru1 N5 C10 C11 177.6(12) . . . . ?
Ru1 N5 C14 C13 -179.4(11) . . . . ?
Ru1 N7 C17 C18 169.3(10) . . . . ?
Ru1 N7 C21 C20 -169.5(10) . . . . ?
Ru1 N9 C24 C25 -178.2(11) . . . . ?
Ru1 N9 C28 C27 178.6(11) . . . . ?
Fe1 P1 C41 C42 -45.7(10) . . . . ?
Fe1 P1 C43 C44 107.3(12) . . . . ?
Fe1 P1 C43 C48 -74.7(12) . . . . ?
Fe1 P1 C49 C50 -178.8(10) . . . . ?
Fe1 P1 C49 C54 1.9(13) . . . . ?
Fe1 P2 C42 C41 -5.9(10) . . . . ?
Fe1 P2 C55 C56 119.9(14) . . . . ?
Fe1 P2 C55 C60 -60.9(14) . . . . ?
Fe1 P2 C61 C62 -16.2(13) . . . . ?
Fe1 P2 C61 C66 166.2(9) . . . . ?
Fe1 C31 C32 C33 -59.7(11) . . . . ?
Fe1 C31 C32 C37 132.1(15) . . . . ?
Fe1 C31 C35 C34 59.3(10) . . . . ?
Fe1 C31 C35 C40 -129.0(16) . . . . ?
Fe1 C32 C33 C34 -60.4(10) . . . . ?
Fe1 C32 C33 C38 131.9(17) . . . . ?
Fe1 C33 C34 C35 -61.8(11) . . . . ?
Fe1 C33 C34 C39 131.5(16) . . . . ?
Fe1 C34 C35 C31 -60.2(10) . . . . ?
Fe1 C34 C35 C40 127.8(16) . . . . ?
Fe2 P3 C77 C78 -0.6(13) . . . . ?
Fe2 P3 C79 C80 178.1(10) . . . . ?
Fe2 P3 C79 C84 -3.0(14) . . . . ?
Fe2 P3 C85 C86 -66.0(18) . . . . ?
Fe2 P3 C85 C90 102.9(15) . . . . ?
Fe2 P4 C78 C77 -51.2(12) . . . . ?
Fe2 P4 C91 C92 -7.6(14) . . . . ?
Fe2 P4 C91 C96 174.4(10) . . . . ?
Fe2 P4 C97 C98 -53(2) . . . . ?
Fe2 P4 C97 C102 125.1(14) . . . . ?
Fe2 C67 C68 C69 59.1(9) . . . . ?
Fe2 C67 C68 C73 -128.9(15) . . . . ?
Fe2 C67 C71 C70 -62.6(9) . . . . ?
Fe2 C67 C71 C76 130.7(14) . . . . ?
Fe2 C68 C69 C70 62.1(10) . . . . ?
Fe2 C68 C69 C74 -128.1(14) . . . . ?
Fe2 C69 C70 C71 59.4(9) . . . . ?
Fe2 C69 C70 C75 -124.3(13) . . . . ?
Fe2 C70 C71 C67 62.2(9) . . . . ?
Fe2 C70 C71 C76 -130.8(14) . . . . ?
P1 C41 C42 P2 32.4(12) . . . . ?
P1 C43 C44 C45 -177.4(12) . . . . ?
P1 C43 C48 C47 177.0(12) . . . . ?
P1 C49 C50 C51 175.4(11) . . . . ?
P1 C49 C54 C53 -177.9(10) . . . . ?
P2 C55 C56 C57 -178.3(14) . . . . ?
P2 C55 C60 C59 179.8(13) . . . . ?
P2 C61 C62 C63 -177.9(11) . . . . ?
P2 C61 C66 C65 178.8(10) . . . . ?
P3 C77 C78 P4 33.0(15) . . . . ?
P3 C79 C80 C81 177.6(11) . . . . ?
P3 C79 C84 C83 -179.3(11) . . . . ?
P3 C85 C86 C87 170.6(19) . . . . ?
P3 C85 C90 C89 -169.9(15) . . . . ?
P4 C91 C92 C93 -178.1(11) . . . . ?
P4 C91 C96 C95 174.9(12) . . . . ?
P4 C97 C98 C99 172(2) . . . . ?
P4 C97 C102 C101 -172.2(15) . . . . ?
N3 C3 C4 C5 -2(2) . . . . ?
N4 C5 C6 C7 178.3(14) . . . . ?
N5 C10 C11 C12 6(3) . . . . ?
N6 C12 C13 C14 179.5(14) . . . . ?
N7 C17 C18 C19 1(2) . . . . ?
N8 C19 C20 C21 177.4(13) . . . . ?
N9 C24 C25 C26 -1(2) . . . . ?
N10 C26 C27 C28 -176.7(16) . . . . ?
C3 N3 C7 C6 1(2) . . . . ?
C3 C4 C5 N4 -176.6(15) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C5 C6 C7 N3 -2(2) . . . . ?
C7 N3 C3 C4 1(2) . . . . ?
C8 N4 C5 C4 5(2) . . . . ?
C8 N4 C5 C6 -172.3(17) . . . . ?
C9 N4 C5 C4 173.7(17) . . . . ?
C9 N4 C5 C6 -3(3) . . . . ?
C10 N5 C14 C13 2(2) . . . . ?
C10 C11 C12 N6 179.2(15) . . . . ?
C10 C11 C12 C13 -7(2) . . . . ?
C11 C12 C13 C14 5(2) . . . . ?
C12 C13 C14 N5 -3(2) . . . . ?
C14 N5 C10 C11 -3(2) . . . . ?
C15 N6 C12 C11 179.7(16) . . . . ?
C15 N6 C12 C13 6(2) . . . . ?
C16 N6 C12 C11 -5(3) . . . . ?
C16 N6 C12 C13 -178.6(15) . . . . ?
C17 N7 C21 C20 3.9(19) . . . . ?
C17 C18 C19 N8 -177.5(13) . . . . ?
C17 C18 C19 C20 2.2(19) . . . . ?
C18 C19 C20 C21 -2.2(19) . . . . ?
C19 C20 C21 N7 -1(2) . . . . ?
C21 N7 C17 C18 -4.0(19) . . . . ?
C22 N8 C19 C18 0(2) . . . . ?
C22 N8 C19 C20 -179.2(13) . . . . ?
C23 N8 C19 C18 173.3(14) . . . . ?
C23 N8 C19 C20 -6(2) . . . . ?
C24 N9 C28 C27 1(2) . . . . ?
C24 C25 C26 N10 177.3(16) . . . . ?
C24 C25 C26 C27 2(2) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C26 C27 C28 N9 0(2) . . . . ?
C28 N9 C24 C25 -1(2) . . . . ?
C29 N10 C26 C25 -170.7(19) . . . . ?
C29 N10 C26 C27 5(3) . . . . ?
C30 N10 C26 C25 5(3) . . . . ?
C30 N10 C26 C27 -180(2) . . . . ?
C31 C32 C33 Fe1 59.8(11) . . . . ?
C31 C32 C33 C34 -0.6(17) . . . . ?
C31 C32 C33 C38 -168.3(16) . . . . ?
C32 C31 C35 Fe1 -61.4(11) . . . . ?
C32 C31 C35 C34 -2.1(17) . . . . ?
C32 C31 C35 C40 169.6(15) . . . . ?
C32 C33 C34 Fe1 61.1(10) . . . . ?
C32 C33 C34 C35 -0.7(17) . . . . ?
C32 C33 C34 C39 -167.5(15) . . . . ?
C33 C34 C35 Fe1 61.9(11) . . . . ?
C33 C34 C35 C31 1.7(18) . . . . ?
C33 C34 C35 C40 -170.3(15) . . . . ?
C35 C31 C32 Fe1 61.3(11) . . . . ?
C35 C31 C32 C33 1.7(18) . . . . ?
C35 C31 C32 C37 -166.6(14) . . . . ?
C36 C31 C32 Fe1 -126.8(16) . . . . ?
C36 C31 C32 C33 173.5(14) . . . . ?
C36 C31 C32 C37 5(3) . . . . ?
C36 C31 C35 Fe1 126.5(16) . . . . ?
C36 C31 C35 C34 -174.2(15) . . . . ?
C36 C31 C35 C40 -2(3) . . . . ?
C37 C32 C33 Fe1 -131.8(16) . . . . ?
C37 C32 C33 C34 167.8(15) . . . . ?
C37 C32 C33 C38 0(3) . . . . ?
C38 C33 C34 Fe1 -131.0(18) . . . . ?
C38 C33 C34 C35 167.2(16) . . . . ?
C38 C33 C34 C39 0(3) . . . . ?
C39 C34 C35 Fe1 -131.2(16) . . . . ?
C39 C34 C35 C31 168.6(14) . . . . ?
C39 C34 C35 C40 -3(2) . . . . ?
C41 P1 C43 C44 -12.1(13) . . . . ?
C41 P1 C43 C48 165.8(11) . . . . ?
C41 P1 C49 C50 -62.4(13) . . . . ?
C41 P1 C49 C54 118.3(12) . . . . ?
C42 P2 C55 C56 -118.6(15) . . . . ?
C42 P2 C55 C60 60.6(15) . . . . ?
C42 P2 C61 C62 -138.6(11) . . . . ?
C42 P2 C61 C66 43.7(12) . . . . ?
C43 P1 C41 C42 84.9(10) . . . . ?
C43 P1 C49 C50 43.1(13) . . . . ?
C43 P1 C49 C54 -136.2(12) . . . . ?
C43 C44 C45 C46 0(3) . . . . ?
C44 C43 C48 C47 -5(2) . . . . ?
C44 C45 C46 C47 -5(3) . . . . ?
C45 C46 C47 C48 5(3) . . . . ?
C46 C47 C48 C43 0(3) . . . . ?
C48 C43 C44 C45 5(2) . . . . ?
C49 P1 C41 C42 -172.3(9) . . . . ?
C49 P1 C43 C44 -116.1(12) . . . . ?
C49 P1 C43 C48 61.9(12) . . . . ?
C49 C50 C51 C52 4(2) . . . . ?
C50 C49 C54 C53 3(2) . . . . ?
C50 C51 C52 C53 -1(2) . . . . ?
C51 C52 C53 C54 -2(2) . . . . ?
C52 C53 C54 C49 1(2) . . . . ?
C54 C49 C50 C51 -5(2) . . . . ?
C55 P2 C42 C41 -132.8(10) . . . . ?
C55 P2 C61 C62 116.2(12) . . . . ?
C55 P2 C61 C66 -61.4(13) . . . . ?
C55 C56 C57 C58 -5(3) . . . . ?
C56 C55 C60 C59 -1(3) . . . . ?
C56 C57 C58 C59 5(3) . . . . ?
C57 C58 C59 C60 -4(3) . . . . ?
C58 C59 C60 C55 2(3) . . . . ?
C60 C55 C56 C57 3(3) . . . . ?
C61 P2 C42 C41 123.5(10) . . . . ?
C61 P2 C55 C56 -14.0(16) . . . . ?
C61 P2 C55 C60 165.2(14) . . . . ?
C61 C62 C63 C64 -1(2) . . . . ?
C62 C61 C66 C65 1.1(19) . . . . ?
C62 C63 C64 C65 1(2) . . . . ?
C63 C64 C65 C66 0(2) . . . . ?
C64 C65 C66 C61 -1(2) . . . . ?
C66 C61 C62 C63 0(2) . . . . ?
C67 C68 C69 Fe2 -59.0(9) . . . . ?
C67 C68 C69 C70 3.1(15) . . . . ?
C67 C68 C69 C74 172.8(13) . . . . ?
C68 C67 C71 Fe2 62.2(9) . . . . ?
C68 C67 C71 C70 -0.3(15) . . . . ?
C68 C67 C71 C76 -167.1(13) . . . . ?
C68 C69 C70 Fe2 -62.8(10) . . . . ?
C68 C69 C70 C71 -3.3(16) . . . . ?
C68 C69 C70 C75 173.0(12) . . . . ?
C69 C70 C71 Fe2 -60.0(10) . . . . ?
C69 C70 C71 C67 2.3(15) . . . . ?
C69 C70 C71 C76 169.3(13) . . . . ?
C71 C67 C68 Fe2 -60.7(9) . . . . ?
C71 C67 C68 C69 -1.6(15) . . . . ?
C71 C67 C68 C73 170.4(14) . . . . ?
C72 C67 C68 Fe2 130.2(14) . . . . ?
C72 C67 C68 C69 -170.7(13) . . . . ?
C72 C67 C68 C73 1(2) . . . . ?
C72 C67 C71 Fe2 -128.8(14) . . . . ?
C72 C67 C71 C70 168.7(13) . . . . ?
C72 C67 C71 C76 2(2) . . . . ?
C73 C68 C69 Fe2 128.4(14) . . . . ?
C73 C68 C69 C70 -169.4(13) . . . . ?
C73 C68 C69 C74 0(2) . . . . ?
C74 C69 C70 Fe2 127.0(13) . . . . ?
C74 C69 C70 C71 -173.6(12) . . . . ?
C74 C69 C70 C75 3(2) . . . . ?
C75 C70 C71 Fe2 123.8(13) . . . . ?
C75 C70 C71 C67 -174.0(12) . . . . ?
C75 C70 C71 C76 -7(2) . . . . ?
C77 P3 C79 C80 57.9(13) . . . . ?
C77 P3 C79 C84 -123.2(12) . . . . ?
C77 P3 C85 C86 57.1(18) . . . . ?
C77 P3 C85 C90 -134.0(16) . . . . ?
C78 P4 C91 C92 105.8(12) . . . . ?
C78 P4 C91 C96 -72.2(13) . . . . ?
C78 P4 C97 C98 -166(2) . . . . ?
C78 P4 C97 C102 11.6(17) . . . . ?
C79 P3 C77 C78 126.3(12) . . . . ?
C79 P3 C85 C86 160.9(17) . . . . ?
C79 P3 C85 C90 -30.3(17) . . . . ?
C79 C80 C81 C82 1(2) . . . . ?
C80 C79 C84 C83 0(2) . . . . ?
C80 C81 C82 C83 1(2) . . . . ?
C81 C82 C83 C84 -2(2) . . . . ?
C82 C83 C84 C79 2(2) . . . . ?
C84 C79 C80 C81 -1(2) . . . . ?
C85 P3 C77 C78 -129.0(12) . . . . ?
C85 P3 C79 C80 -49.5(13) . . . . ?
C85 P3 C79 C84 129.5(12) . . . . ?
C85 C86 C87 C88 1(4) . . . . ?
C86 C85 C90 C89 -1(3) . . . . ?
C86 C87 C88 C89 -4(4) . . . . ?
C87 C88 C89 C90 4(4) . . . . ?
C88 C89 C90 C85 -2(3) . . . . ?
C90 C85 C86 C87 1(3) . . . . ?
C91 P4 C78 C77 -177.4(11) . . . . ?
C91 P4 C97 C98 87(2) . . . . ?
C91 P4 C97 C102 -95.1(16) . . . . ?
C91 C92 C93 C94 2(2) . . . . ?
C92 C91 C96 C95 -3(2) . . . . ?
C92 C93 C94 C95 -1(2) . . . . ?
C93 C94 C95 C96 -3(2) . . . . ?
C94 C95 C96 C91 5(2) . . . . ?
C96 C91 C92 C93 0(2) . . . . ?
C97 P4 C78 C77 76.7(13) . . . . ?
C97 P4 C91 C92 -148.4(14) . . . . ?
C97 P4 C91 C96 33.6(15) . . . . ?
C97 C98 C99 C100 6(4) . . . . ?
C98 C97 C102 C101 6(3) . . . . ?
C98 C99 C100 C101 -7(4) . . . . ?
C99 C100 C101 C102 7(4) . . . . ?
C100 C101 C102 C97 -6(3) . . . . ?
C102 C97 C98 C99 -6(4) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre oil'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_zj-cp4-2o_sq
_database_code_depnum_ccdc_archive 'CCDC 2103455'
loop_
_audit_author_name
_audit_author_address
'Yu-Ying Yang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H114 Fe2 N10 P4 Ru, 4(F6 P)'
_chemical_formula_sum            'C100 H114 F24 Fe2 N10 P8 Ru'
_chemical_formula_weight         2372.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPFRuFeCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 '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                   31.5906(4)
_cell_length_b                   14.49020(10)
_cell_length_c                   27.6689(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.893(2)
_cell_angle_gamma                90
_cell_volume                     11909.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45097
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      60.5450
_cell_measurement_theta_min      2.5710
_shelx_estimated_absorpt_T_max   0.650
_shelx_estimated_absorpt_T_min   0.532
_exptl_absorpt_coefficient_mu    3.146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish red'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4864
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and ether  by solvent layering'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            96294
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.815
_diffrn_reflns_theta_min         2.586
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00   4.00   0.50    0.05    --   -1.41 -49.00 100.00  156
  2  ω     12.00  58.00   0.50    0.05    --   -1.41  49.00-112.00   92
  3  ω     58.00 112.00   0.50    0.25    --   72.34  49.00-112.00  108
  4  ω     11.00  36.00   0.50    0.25    --   72.34 -49.00 100.00   50
  5  ω   -147.00 -65.00   0.50    0.25    --  -75.15 -49.00 100.00  164
  6  ω    -39.00  -6.00   0.50    0.25    --  -75.15  49.00-112.00   66
  7  ω    -16.00  68.00   0.50    0.05    --   -1.41  38.00  60.00  168
  8  ω      2.00  41.00   0.50    0.25    --   72.34 -57.00 -60.00   78
  9  ω     -3.00  22.00   0.50    0.25    --   72.34 -19.00 -90.00   50
 10  ω     -2.00  24.00   0.50    0.25    --   72.34 -19.00 150.00   52
 11  ω    -62.00  -2.00   0.50    0.25    --  -75.15  57.00   0.00  120
 12  ω    -35.00  -3.00   0.50    0.25    --  -75.15  38.00-180.00   64
 13  ω    -42.00  -3.00   0.50    0.25    --  -75.15  38.00-150.00   78
 14  ω    -66.00 -25.00   0.50    0.25    --  -75.15  57.00  30.00   82
 15  ω    -26.00   0.00   0.50    0.25    --  -75.15  19.00  60.00   52
 16  ω    -25.00   0.00   0.50    0.25    --  -75.15  19.00 -30.00   50
 17  ω    -26.00  -1.00   0.50    0.25    --  -75.15  19.00-180.00   50
 18  ω    -40.00  -8.00   0.50    0.25    --  -75.15  38.00  90.00   64
 19  ω    -26.00   0.00   0.50    0.25    --  -75.15  19.00  90.00   52
 20  ω    -43.00  -7.00   0.50    0.25    --  -75.15  38.00  60.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0030971000
_diffrn_orient_matrix_UB_12      0.0553509000
_diffrn_orient_matrix_UB_13      -0.0373986000
_diffrn_orient_matrix_UB_21      -0.0446105000
_diffrn_orient_matrix_UB_22      -0.0056171000
_diffrn_orient_matrix_UB_23      -0.0236859000
_diffrn_orient_matrix_UB_31      -0.0057221000
_diffrn_orient_matrix_UB_32      0.0737958000
_diffrn_orient_matrix_UB_33      0.0262765000
_diffrn_oxdiff_digest_frames     
;
0102204c212ef0a504cfd24f6649019b79016682c0c
;
_diffrn_oxdiff_digest_hkl        
;
01d4ec3cbc9a8ec933e9a3fd67083b7fe3ee25
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20025
_reflns_number_total             26750
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1573
_refine_ls_number_reflns         26750
_refine_ls_number_restraints     1016
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+16.2079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1517
_refine_special_details          SQUEEZE
_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
 C39A-C35A
 1.5 with sigma of 0.02
 C34A-C38A
 1.5 with sigma of 0.02
 C33A-C37A
 1.5 with sigma of 0.02
 C35-C39
 1.5 with sigma of 0.02
 C32-C36
 1.5 with sigma of 0.02
 C33-C37
 1.5 with sigma of 0.02
 C34-C38
 1.5 with sigma of 0.02
 C32A-C36A
 1.5 with sigma of 0.02
 C39A-C31A
 2.59 with sigma of 0.02
 C39A-C34A
 2.59 with sigma of 0.02
 C36-C33
 2.59 with sigma of 0.02
 C36-C31
 2.59 with sigma of 0.02
 C38A-C35A
 2.59 with sigma of 0.02
 C38A-C33A
 2.59 with sigma of 0.02
 C39-C31
 2.59 with sigma of 0.02
 C39-C34
 2.59 with sigma of 0.02
 C37A-C34A
 2.59 with sigma of 0.02
 C37A-C32A
 2.59 with sigma of 0.02
 C38-C35
 2.59 with sigma of 0.02
 C38-C33
 2.59 with sigma of 0.02
 C36A-C33A
 2.59 with sigma of 0.02
 C36A-C31A
 2.59 with sigma of 0.02
 C37-C34
 2.59 with sigma of 0.02
 C37-C32
 2.59 with sigma of 0.02
 F21-P8
 1.58 with sigma of 0.01
 F24-P8
 1.58 with sigma of 0.01
 P8-F22
 1.58 with sigma of 0.01
 P8-F20
 1.58 with sigma of 0.01
 P8-F19
 1.58 with sigma of 0.01
 P8-F23
 1.58 with sigma of 0.01
 F21-F24
 2.23 with sigma of 0.01
 F21-F20
 2.23 with sigma of 0.01
 F22-F21
 2.23 with sigma of 0.01
 F21-F23
 2.23 with sigma of 0.01
 F20-F24
 2.23 with sigma of 0.01
 F20-F23
 2.23 with sigma of 0.01
 F20-F19
 2.23 with sigma of 0.01
 F19-F24
 2.23 with sigma of 0.01
 F19-F23
 2.23 with sigma of 0.01
 F19-F22
 2.23 with sigma of 0.01
 F22-F24
 2.23 with sigma of 0.01
 F22-F23
 2.23 with sigma of 0.01
 F24-F23
 3.16 with sigma of 0.01
 F19-F21
 3.16 with sigma of 0.01
 F20-F22
 3.16 with sigma of 0.01
 P8-F24 \\sim P8-F20 \\sim P8-F23 \\sim P8-F22 \\sim P8-F21 \\sim P8-F19
 with sigma of 0.02
 F24-F20 \\sim F24-F22 \\sim F24-F21 \\sim F24-F19 \\sim F23-F20 \\sim F23-F22
\\sim F23-F21 \\sim F23-F19
 \\sim F22-F24 \\sim F22-F23 \\sim F20-F23 \\sim F20-F24
 with sigma of 0.04
 F24-F23 \\sim F20-F22 \\sim F19-F21
 with sigma of 0.05
 P5A-F5A \\sim P5A-F3A \\sim P5A-F6A \\sim P5A-F1A \\sim P5A-F4A \\sim P5A-F2A
 with sigma of 0.02
 F5A-F3A \\sim F5A-F1A \\sim F5A-F4A \\sim F5A-F2A \\sim F6A-F3A \\sim F6A-F1A
\\sim F6A-F4A \\sim F6A-F2A
 \\sim F1A-F5A \\sim F1A-F6A \\sim F3A-F6A \\sim F3A-F5A
 with sigma of 0.04
 F5A-F6A \\sim F3A-F1A \\sim F2A-F4A
 with sigma of 0.05
 P5-F6 \\sim P5-F1 \\sim P5-F5 \\sim P5-F3 \\sim P5-F2 \\sim P5-F4
 with sigma of 0.02
 F6-F1 \\sim F6-F3 \\sim F6-F2 \\sim F6-F4 \\sim F5-F1 \\sim F5-F3 \\sim F5-F2
\\sim F5-F4 \\sim F3-F6 \\sim F3-F5
 \\sim F1-F5 \\sim F1-F6
 with sigma of 0.04
 F6-F5 \\sim F1-F3 \\sim F4-F2
 with sigma of 0.05
 P6A-F8A \\sim P6A-F7A \\sim P6A-F10A \\sim P6A-F11A \\sim P6A-F12A
 with sigma of 0.02
 F8A-F7A \\sim F8A-F11A \\sim F8A-F12A \\sim F10A-F7A \\sim F10A-F11A \\sim
F10A-F12A \\sim F7A-F10A ~
 F7A-F8A
 with sigma of 0.04
 F8A-F10A \\sim F12A-F11A
 with sigma of 0.05
 P6-F9 \\sim P6-F12 \\sim P6-F7 \\sim P6-F11 \\sim P6-F8 \\sim P6-F10
 with sigma of 0.02
 F9-F12 \\sim F9-F11 \\sim F9-F8 \\sim F9-F10 \\sim F7-F12 \\sim F7-F11 \\sim
F7-F8 \\sim F7-F10 \\sim F11-F9
 \\sim F11-F7 \\sim F12-F7 \\sim F12-F9
 with sigma of 0.04
 F9-F7 \\sim F12-F11 \\sim F10-F8
 with sigma of 0.05
 P7-F14 \\sim P7-F13 \\sim P7-F16 \\sim P7-F15 \\sim P7-F17 \\sim P7-F18
 with sigma of 0.02
 F14-F13 \\sim F14-F15 \\sim F14-F17 \\sim F14-F18 \\sim F16-F13 \\sim F16-F15
\\sim F16-F17 \\sim F16-F18
 \\sim F15-F14 \\sim F15-F16 \\sim F13-F16 \\sim F13-F14
 with sigma of 0.04
 F14-F16 \\sim F13-F15 \\sim F18-F17
 with sigma of 0.05
 P7A-F14A \\sim P7A-F13A \\sim P7A-F16A \\sim P7A-F15A \\sim P7A-F17A \\sim
P7A-F18A
 with sigma of 0.02
 F14A-F13A \\sim F14A-F15A \\sim F14A-F17A \\sim F14A-F18A \\sim F16A-F13A
\\sim F16A-F15A \\sim F16A-
 F17A \\sim F16A-F18A \\sim F15A-F14A \\sim F15A-F16A \\sim F13A-F16A \\sim
F13A-F14A
 with sigma of 0.04
 F14A-F16A \\sim F13A-F15A \\sim F18A-F17A
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
P8 \\sim F24 \\sim F20 \\sim F23 \\sim F22 \\sim F21 \\sim F19: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
P5A \\sim F5A \\sim F3A \\sim F6A \\sim F1A \\sim F4A \\sim F2A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
P5 \\sim F6 \\sim F1 \\sim F5 \\sim F3 \\sim F2 \\sim F4: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
P6A \\sim F8A \\sim F7A \\sim F10A \\sim F11A \\sim F12A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
P6 \\sim F9 \\sim F12 \\sim F7 \\sim F11 \\sim F8 \\sim F10: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
P7 \\sim F14 \\sim F13 \\sim F16 \\sim F15 \\sim F17 \\sim F18: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
P7A \\sim F14A \\sim F13A \\sim F16A \\sim F15A \\sim F17A \\sim F18A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 P8, F24, F20, F23, F22, F21, F19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P5A, F5A, F3A, F6A, F1A, F4A, F2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P5, F6, F1, F5, F3, F2, F4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P6A, F8A, F7A, F10A, F11A, F12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P6, F9, F12, F7, F11, F8, F10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P7, F14, F13, F16, F15, F17, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P7A, F14A, F13A, F16A, F15A, F17A, F18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P5)=Sof(F6)=Sof(F1)=Sof(F5)=Sof(F3)=Sof(F2)=Sof(F4)=Sof(P7A)=Sof(F14A)=
 Sof(F13A)=Sof(F16A)=Sof(F15A)=Sof(F17A)=Sof(F18A)=Sof(P6)=Sof(F12)=Sof(F7)=
 Sof(F11)=Sof(F8)=Sof(F10)=1-FVAR(1)
 Sof(P7)=Sof(F14)=Sof(F13)=Sof(F16)=Sof(F15)=Sof(F17)=Sof(F18)=Sof(P6A)=
 Sof(F8A)=Sof(F7A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(P5A)=Sof(F5A)=Sof(F3A)=
 Sof(F6A)=Sof(F1A)=Sof(F4A)=Sof(F2A)=FVAR(1)
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(C33A)=Sof(C34A)=Sof(C35A)=Sof(C37A)=
 Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=1-FVAR(2)
 Sof(C33)=Sof(C32)=Sof(C31)=Sof(H31)=Sof(C35)=Sof(C34)=Sof(C36)=Sof(H36A)=
 Sof(H36B)=Sof(H36C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(2)
6.a :
 C33(C32,C31,C35,C34), C31A(C32A,C33A,C34A,C35A)
6.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C75(H75A,H75B), C76(H76A,H76B), C40(H40A,H40B)
6.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C18(H18), C20(H20), C24(H24), C28(H28), C10(H10), C14(H14),
 C17(H17), C7(H7), C6(H6), C27(H27), C66(H66), C13(H13), C3(H3), C25(H25),
 C78(H78), C4(H4), C11(H11), C80(H80), C59(H59), C61(H61), C90(H90), C84(H84),
 C47(H47), C43(H43), C55(H55), C45(H45), C65(H65), C96(H96), C44(H44), C88(H88),
  C79(H79), C49(H49), C100(H100), C82(H82), C50(H50), C58(H58), C46(H46),
 C81(H81), C31(H31), C64(H64), C91(H91), C87(H87), C92(H92), C97(H97), C98(H98),
  C62(H62), C63(H63), C94(H94), C57(H57), C93(H93), C86(H86), C85(H85),
 C56(H56), C99(H99), C51(H51), C53(H53), C52(H52), C31A(H31A)
6.d Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C36(H36A,H36B,
 H36C), C8(H8A,H8B,H8C), C73(H73A,H73B,H73C), C9(H9A,H9B,H9C), C30(H30A,H30B,
 H30C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C16(H16A,
 H16B,H16C), C15(H15A,H15B,H15C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C37(H37A,H37B,H37C), C37A(H37D,H37E,H37F), C38A(H38D,H38E,H38F), C39A(H39D,
 H39E,H39F), C36A(H36D,H36E,H36F)
;
_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 0.75106(2) 0.50711(2) 0.50038(2) 0.03578(7) Uani 1 1 d . . . . .
Fe2 Fe 0.62979(2) 0.68457(3) 0.36154(2) 0.04107(12) Uani 1 1 d . . . . .
Fe1 Fe 0.87585(2) 0.33433(4) 0.63801(2) 0.05175(15) Uani 1 1 d . . . . .
P3 P 0.57312(3) 0.59618(6) 0.37037(4) 0.0457(2) Uani 1 1 d . . . . .
P2 P 0.92054(3) 0.46260(6) 0.65312(4) 0.0481(2) Uani 1 1 d . . . . .
P4 P 0.61915(3) 0.76725(6) 0.42721(4) 0.0470(2) Uani 1 1 d . . . . .
P1 P 0.91436(3) 0.29732(6) 0.58446(4) 0.0548(3) Uani 1 1 d . . . . .
N5 N 0.79579(9) 0.61807(17) 0.50804(10) 0.0390(6) Uani 1 1 d . . . . .
N9 N 0.70491(9) 0.39861(17) 0.49183(10) 0.0397(6) Uani 1 1 d . . . . .
N2 N 0.67552(9) 0.61832(17) 0.41350(10) 0.0377(6) Uani 1 1 d . . . . .
N7 N 0.77354(9) 0.44878(17) 0.44415(10) 0.0376(6) Uani 1 1 d . . . . .
N1 N 0.82979(9) 0.39963(18) 0.58562(10) 0.0419(6) Uani 1 1 d . . . . .
N3 N 0.72928(10) 0.56158(18) 0.55878(10) 0.0413(6) Uani 1 1 d . . . . .
C2 C 0.70341(11) 0.5780(2) 0.44544(11) 0.0359(7) Uani 1 1 d . . . . .
C1 C 0.80018(11) 0.4378(2) 0.55474(12) 0.0396(7) Uani 1 1 d . . . . .
C21 C 0.74487(12) 0.4069(2) 0.40187(12) 0.0409(7) Uani 1 1 d . . . . .
H21 H 0.714455 0.405713 0.397984 0.049 Uiso 1 1 calc R . . . .
N10 N 0.61503(12) 0.1803(2) 0.48377(14) 0.0610(9) Uani 1 1 d . . . . .
C18 C 0.83327(12) 0.4122(2) 0.41221(13) 0.0463(8) Uani 1 1 d . . . . .
H18 H 0.863805 0.415795 0.416917 0.056 Uiso 1 1 calc R . . . .
N4 N 0.69742(12) 0.6591(2) 0.68532(12) 0.0583(8) Uani 1 1 d . . . . .
C20 C 0.75791(12) 0.3663(2) 0.36451(13) 0.0467(8) Uani 1 1 d . . . . .
H20 H 0.736685 0.337249 0.336790 0.056 Uiso 1 1 calc R . . . .
C24 C 0.71577(12) 0.3090(2) 0.48836(13) 0.0427(8) Uani 1 1 d . . . . .
H24 H 0.744426 0.296239 0.487704 0.051 Uiso 1 1 calc R . . . .
N8 N 0.81826(12) 0.3301(2) 0.33222(13) 0.0609(9) Uani 1 1 d . . . . .
C28 C 0.66260(12) 0.4119(2) 0.49145(13) 0.0434(8) Uani 1 1 d . . . . .
H28 H 0.653298 0.472507 0.492604 0.052 Uiso 1 1 calc R . . . .
C10 C 0.81855(12) 0.6572(2) 0.55381(12) 0.0449(8) Uani 1 1 d . . . . .
H10 H 0.817353 0.627941 0.583234 0.054 Uiso 1 1 calc R . . . .
C14 C 0.80147(12) 0.6602(2) 0.46694(13) 0.0437(8) Uani 1 1 d . . . . .
H14 H 0.787743 0.633839 0.434738 0.052 Uiso 1 1 calc R . . . .
C17 C 0.81725(11) 0.4488(2) 0.44768(12) 0.0421(7) Uani 1 1 d . . . . .
H17 H 0.837896 0.476024 0.476573 0.051 Uiso 1 1 calc R . . . .
C7 C 0.72606(12) 0.6526(2) 0.56775(12) 0.0419(7) Uani 1 1 d . . . . .
H7 H 0.730865 0.694189 0.544551 0.050 Uiso 1 1 calc R . . . .
C6 C 0.71624(12) 0.6876(2) 0.60852(13) 0.0461(8) Uani 1 1 d . . . . .
H6 H 0.715461 0.751170 0.612767 0.055 Uiso 1 1 calc R . . . .
C27 C 0.63239(13) 0.3440(2) 0.48952(14) 0.0485(8) Uani 1 1 d . . . . .
H27 H 0.603970 0.358949 0.490188 0.058 Uiso 1 1 calc R . . . .
C95 C 0.66747(13) 0.8291(2) 0.47104(15) 0.0509(9) Uani 1 1 d . . . . .
C19 C 0.80340(13) 0.3684(2) 0.36803(13) 0.0479(8) Uani 1 1 d . . . . .
C83 C 0.51496(12) 0.6166(3) 0.32857(16) 0.0559(9) Uani 1 1 d . . . . .
C66 C 0.63813(12) 0.7989(3) 0.31852(13) 0.0498(9) Uani 1 1 d . . . . .
H66 H 0.640224 0.858893 0.331111 0.060 Uiso 1 1 calc R . . . .
C54 C 0.97943(12) 0.4645(2) 0.69614(15) 0.0510(9) Uani 1 1 d . . . . .
C74 C 0.55199(12) 0.7963(3) 0.26681(16) 0.0586(10) Uani 1 1 d . . . . .
H74A H 0.528995 0.750040 0.260675 0.088 Uiso 1 1 calc GR . . . .
H74B H 0.550224 0.824700 0.234835 0.088 Uiso 1 1 calc GR . . . .
H74C H 0.547723 0.842263 0.289706 0.088 Uiso 1 1 calc GR . . . .
C13 C 0.82612(13) 0.7391(2) 0.46974(15) 0.0509(9) Uani 1 1 d . . . . .
H13 H 0.829204 0.763932 0.440122 0.061 Uiso 1 1 calc R . . . .
C3 C 0.72037(13) 0.5052(2) 0.59305(13) 0.0488(8) Uani 1 1 d . . . . .
H3 H 0.721962 0.441932 0.588272 0.059 Uiso 1 1 calc R . . . .
C70 C 0.59729(12) 0.7524(3) 0.29053(13) 0.0486(9) Uani 1 1 d . . . . .
C25 C 0.68772(12) 0.2359(2) 0.48577(14) 0.0491(9) Uani 1 1 d . . . . .
H25 H 0.697616 0.176123 0.483502 0.059 Uiso 1 1 calc R . . . .
C78 C 0.61670(12) 0.4376(2) 0.35346(13) 0.0469(8) Uani 1 1 d . . . . .
H78 H 0.637801 0.477966 0.348650 0.056 Uiso 1 1 calc R . . . .
C68 C 0.65708(13) 0.6535(3) 0.30109(14) 0.0530(9) Uani 1 1 d . . . . .
C89 C 0.57431(13) 0.8531(3) 0.41603(16) 0.0550(9) Uani 1 1 d . . . . .
C77 C 0.58063(12) 0.4726(2) 0.36533(13) 0.0469(8) Uani 1 1 d . . . . .
C60 C 0.89869(13) 0.5662(3) 0.67386(14) 0.0522(9) Uani 1 1 d . . . . .
C5 C 0.70725(12) 0.6281(3) 0.64428(13) 0.0471(8) Uani 1 1 d . . . . .
C26 C 0.64420(13) 0.2506(2) 0.48651(14) 0.0503(9) Uani 1 1 d . . . . .
C4 C 0.70924(13) 0.5340(3) 0.63407(13) 0.0520(9) Uani 1 1 d . . . . .
H4 H 0.702917 0.490689 0.655466 0.062 Uiso 1 1 calc R . . . .
C67 C 0.67472(13) 0.7394(3) 0.32396(14) 0.0534(9) Uani 1 1 d . . . . .
C41 C 0.92351(13) 0.4894(2) 0.58972(14) 0.0504(9) Uani 1 1 d . . . . .
H41A H 0.894249 0.509805 0.567071 0.060 Uiso 1 1 calc R . . . .
H41B H 0.944876 0.538958 0.592736 0.060 Uiso 1 1 calc R . . . .
C11 C 0.84311(13) 0.7363(3) 0.56016(15) 0.0551(10) Uani 1 1 d . . . . .
H11 H 0.857481 0.759525 0.593005 0.066 Uiso 1 1 calc R . . . .
C80 C 0.58997(16) 0.2841(3) 0.35497(16) 0.0639(11) Uani 1 1 d . . . . .
H80 H 0.592878 0.220831 0.351305 0.077 Uiso 1 1 calc R . . . .
C69 C 0.60958(13) 0.6614(3) 0.27960(13) 0.0506(9) Uani 1 1 d . . . . .
C59 C 0.98819(14) 0.4546(3) 0.74851(16) 0.0594(11) Uani 1 1 d . . . . .
H59 H 0.964649 0.446229 0.761085 0.071 Uiso 1 1 calc R . . . .
C61 C 0.92565(15) 0.6451(3) 0.68481(16) 0.0620(11) Uani 1 1 d . . . . .
H61 H 0.954178 0.644200 0.682067 0.074 Uiso 1 1 calc R . . . .
N6 N 0.86818(15) 0.8648(3) 0.52240(17) 0.0821(12) Uani 1 1 d . . . . .
C75 C 0.57011(13) 0.6145(3) 0.43570(15) 0.0541(9) Uani 1 1 d . . . . .
H75A H 0.541125 0.641037 0.432638 0.065 Uiso 1 1 calc R . . . .
H75B H 0.572591 0.555454 0.452966 0.065 Uiso 1 1 calc R . . . .
C90 C 0.57279(14) 0.9270(3) 0.38408(17) 0.0623(11) Uani 1 1 d . . . . .
H90 H 0.594284 0.932245 0.368146 0.075 Uiso 1 1 calc R . . . .
C42 C 0.88093(13) 0.2467(2) 0.52332(16) 0.0559(10) Uani 1 1 d . . . . .
C84 C 0.49139(13) 0.5554(3) 0.28986(16) 0.0615(10) Uani 1 1 d . . . . .
H84 H 0.504958 0.501131 0.284607 0.074 Uiso 1 1 calc R . . . .
C47 C 0.90150(16) 0.2279(3) 0.48736(18) 0.0656(11) Uani 1 1 d . . . . .
H47 H 0.931397 0.244508 0.494088 0.079 Uiso 1 1 calc R . . . .
C76 C 0.60764(13) 0.6786(2) 0.46803(14) 0.0499(8) Uani 1 1 d . . . . .
H76A H 0.634724 0.643033 0.484580 0.060 Uiso 1 1 calc R . . . .
H76B H 0.598611 0.707565 0.494612 0.060 Uiso 1 1 calc R . . . .
C43 C 0.83628(13) 0.2235(2) 0.51234(17) 0.0591(11) Uani 1 1 d . . . . .
H43 H 0.822105 0.237568 0.535880 0.071 Uiso 1 1 calc R . . . .
C55 C 1.01504(14) 0.4795(3) 0.67897(19) 0.0674(12) Uani 1 1 d . . . . .
H55 H 1.009459 0.489165 0.644114 0.081 Uiso 1 1 calc R . . . .
C45 C 0.83303(16) 0.1607(3) 0.43114(19) 0.0703(13) Uani 1 1 d . . . . .
H45 H 0.816951 0.131946 0.400293 0.084 Uiso 1 1 calc R . . . .
C48 C 0.96220(13) 0.2175(3) 0.60672(18) 0.0645(11) Uani 1 1 d . . . . .
C65 C 0.85597(14) 0.5685(3) 0.67765(14) 0.0605(10) Uani 1 1 d . . . . .
H65 H 0.837983 0.515941 0.670395 0.073 Uiso 1 1 calc R . . . .
C96 C 0.66511(17) 0.8603(3) 0.51786(16) 0.0648(11) Uani 1 1 d . . . . .
H96 H 0.639547 0.849524 0.526505 0.078 Uiso 1 1 calc R . . . .
C44 C 0.81225(15) 0.1796(3) 0.46682(18) 0.0687(13) Uani 1 1 d . . . . .
H44 H 0.782375 0.163006 0.460218 0.082 Uiso 1 1 calc R . . . .
C88 C 0.49404(14) 0.6975(3) 0.33518(18) 0.0663(11) Uani 1 1 d . . . . .
H88 H 0.509486 0.738825 0.360866 0.080 Uiso 1 1 calc R . . . .
C79 C 0.62197(13) 0.3431(3) 0.34861(14) 0.0520(9) Uani 1 1 d . . . . .
H79 H 0.646576 0.320131 0.341230 0.062 Uiso 1 1 calc R . . . .
C40 C 0.93809(14) 0.4042(3) 0.56700(17) 0.0604(10) Uani 1 1 d . . . . .
H40A H 0.970688 0.400354 0.579570 0.072 Uiso 1 1 calc R . . . .
H40B H 0.928061 0.409967 0.529875 0.072 Uiso 1 1 calc R . . . .
C71 C 0.72367(13) 0.7618(4) 0.34667(16) 0.0680(12) Uani 1 1 d . . . . .
H71A H 0.727266 0.826438 0.354635 0.102 Uiso 1 1 calc GR . . . .
H71B H 0.738317 0.746827 0.322443 0.102 Uiso 1 1 calc GR . . . .
H71C H 0.736887 0.726542 0.377520 0.102 Uiso 1 1 calc GR . . . .
C49 C 0.95932(15) 0.1274(3) 0.58966(18) 0.0637(11) Uani 1 1 d . . . . .
H49 H 0.932495 0.106457 0.565824 0.076 Uiso 1 1 calc R . . . .
C100 C 0.70493(15) 0.8452(3) 0.45898(19) 0.0695(12) Uani 1 1 d . . . . .
H100 H 0.706513 0.824399 0.427839 0.083 Uiso 1 1 calc R . . . .
C82 C 0.54917(13) 0.4117(3) 0.37253(16) 0.0570(10) Uani 1 1 d . . . . .
H82 H 0.525119 0.434039 0.381237 0.068 Uiso 1 1 calc R . . . .
C50 C 0.99560(16) 0.0675(3) 0.6073(2) 0.0744(13) Uani 1 1 d . . . . .
H50 H 0.993032 0.007484 0.594658 0.089 Uiso 1 1 calc R . . . .
C58 C 1.03276(16) 0.4571(3) 0.78232(18) 0.0712(13) Uani 1 1 d . . . . .
H58 H 1.038747 0.450652 0.817464 0.085 Uiso 1 1 calc R . . . .
C46 C 0.87765(17) 0.1845(3) 0.44136(18) 0.0709(12) Uani 1 1 d . . . . .
H46 H 0.891644 0.171407 0.417512 0.085 Uiso 1 1 calc R . . . .
C81 C 0.55384(16) 0.3174(3) 0.36665(17) 0.0655(12) Uani 1 1 d . . . . .
H81 H 0.532482 0.276777 0.370625 0.079 Uiso 1 1 calc R . . . .
C12 C 0.84679(14) 0.7825(3) 0.51755(16) 0.0593(10) Uani 1 1 d . . . . .
C33 C 0.8788(4) 0.3068(10) 0.7125(5) 0.078(5) Uani 0.575(9) 1 d D . P A 1
C32 C 0.9070(4) 0.2451(9) 0.6971(5) 0.056(3) Uani 0.575(9) 1 d DG . P A 1
C31 C 0.8792(4) 0.1926(8) 0.6547(5) 0.070(4) Uani 0.575(9) 1 d DG . P A 1
H31 H 0.888884 0.147107 0.637199 0.084 Uiso 0.575(9) 1 calc R . P A 1
C35 C 0.8338(4) 0.2218(9) 0.6439(5) 0.085(5) Uani 0.575(9) 1 d DG . P A 1
C34 C 0.8336(3) 0.2924(10) 0.6796(5) 0.080(5) Uani 0.575(9) 1 d DG . P A 1
C64 C 0.84024(17) 0.6494(4) 0.69229(16) 0.0753(14) Uani 1 1 d . . . . .
H64 H 0.811518 0.651383 0.694474 0.090 Uiso 1 1 calc R . . . .
C72 C 0.68561(16) 0.5736(3) 0.29720(18) 0.0702(12) Uani 1 1 d . . . . .
H72A H 0.708385 0.562877 0.330023 0.105 Uiso 1 1 calc GR . . . .
H72B H 0.699634 0.586901 0.272184 0.105 Uiso 1 1 calc GR . . . .
H72C H 0.667140 0.519523 0.286910 0.105 Uiso 1 1 calc GR . . . .
C91 C 0.53940(17) 0.9938(3) 0.3755(2) 0.0729(13) Uani 1 1 d . . . . .
H91 H 0.538602 1.043089 0.353673 0.087 Uiso 1 1 calc R . . . .
C36 C 0.9546(5) 0.2179(13) 0.7308(9) 0.088(7) Uani 0.575(9) 1 d D . P A 1
H36A H 0.967125 0.176606 0.712121 0.132 Uiso 0.575(9) 1 calc GR . P A 1
H36B H 0.953594 0.187770 0.761315 0.132 Uiso 0.575(9) 1 calc GR . P A 1
H36C H 0.972998 0.272186 0.740187 0.132 Uiso 0.575(9) 1 calc GR . P A 1
C87 C 0.45015(15) 0.7176(4) 0.3037(2) 0.0772(14) Uani 1 1 d . . . . .
H87 H 0.436648 0.772550 0.308050 0.093 Uiso 1 1 calc R . . . .
C92 C 0.50783(17) 0.9874(3) 0.3988(2) 0.0838(15) Uani 1 1 d . . . . .
H92 H 0.485064 1.031222 0.392231 0.101 Uiso 1 1 calc R . . . .
C97 C 0.70139(19) 0.9075(3) 0.55107(18) 0.0730(14) Uani 1 1 d . . . . .
H97 H 0.700204 0.928133 0.582410 0.088 Uiso 1 1 calc R . . . .
C8 C 0.68455(17) 0.5956(3) 0.71842(16) 0.0715(12) Uani 1 1 d . . . . .
H8A H 0.658333 0.561678 0.698426 0.107 Uiso 1 1 calc GR . . . .
H8B H 0.677968 0.629632 0.744776 0.107 Uiso 1 1 calc GR . . . .
H8C H 0.708826 0.553444 0.733946 0.107 Uiso 1 1 calc GR . . . .
C98 C 0.73891(18) 0.9242(3) 0.5387(2) 0.0776(15) Uani 1 1 d . . . . .
H98 H 0.762803 0.956994 0.561249 0.093 Uiso 1 1 calc R . . . .
C62 C 0.90929(19) 0.7246(3) 0.6998(2) 0.0797(14) Uani 1 1 d . . . . .
H62 H 0.927131 0.777297 0.707420 0.096 Uiso 1 1 calc R . . . .
C73 C 0.57868(15) 0.5930(3) 0.24385(15) 0.0628(11) Uani 1 1 d . . . . .
H73A H 0.587929 0.531529 0.255677 0.094 Uiso 1 1 calc GR . . . .
H73B H 0.579923 0.600807 0.209905 0.094 Uiso 1 1 calc GR . . . .
H73C H 0.548428 0.603077 0.243117 0.094 Uiso 1 1 calc GR . . . .
C63 C 0.8671(2) 0.7268(4) 0.70360(19) 0.0837(16) Uani 1 1 d . . . . .
H63 H 0.856658 0.780784 0.713845 0.100 Uiso 1 1 calc R . . . .
C94 C 0.54320(16) 0.8491(3) 0.44095(19) 0.0699(12) Uani 1 1 d . . . . .
H94 H 0.544512 0.801266 0.463847 0.084 Uiso 1 1 calc R . . . .
C57 C 1.06759(16) 0.4691(3) 0.7640(2) 0.0772(14) Uani 1 1 d . . . . .
H57 H 1.097071 0.469436 0.786783 0.093 Uiso 1 1 calc R . . . .
C9 C 0.69450(17) 0.7573(3) 0.69403(17) 0.0713(12) Uani 1 1 d . . . . .
H9A H 0.724160 0.783573 0.705398 0.107 Uiso 1 1 calc GR . . . .
H9B H 0.680914 0.766722 0.719847 0.107 Uiso 1 1 calc GR . . . .
H9C H 0.676486 0.786476 0.662625 0.107 Uiso 1 1 calc GR . . . .
C93 C 0.50974(17) 0.9165(3) 0.4319(2) 0.0825(15) Uani 1 1 d . . . . .
H93 H 0.488683 0.912933 0.448540 0.099 Uiso 1 1 calc R . . . .
C86 C 0.42690(15) 0.6563(4) 0.2664(2) 0.0779(14) Uani 1 1 d . . . . .
H86 H 0.397326 0.668725 0.246005 0.093 Uiso 1 1 calc R . . . .
C85 C 0.44747(14) 0.5760(4) 0.25916(18) 0.0717(12) Uani 1 1 d . . . . .
H85 H 0.431745 0.535076 0.233395 0.086 Uiso 1 1 calc R . . . .
C30 C 0.57210(15) 0.1968(3) 0.4901(2) 0.0730(13) Uani 1 1 d . . . . .
H30A H 0.576788 0.212164 0.525256 0.110 Uiso 1 1 calc GR . . . .
H30B H 0.553885 0.142208 0.480815 0.110 Uiso 1 1 calc GR . . . .
H30C H 0.557087 0.246952 0.468298 0.110 Uiso 1 1 calc GR . . . .
C56 C 1.05948(16) 0.4805(3) 0.7131(2) 0.0809(15) Uani 1 1 d . . . . .
H56 H 1.083243 0.488919 0.700945 0.097 Uiso 1 1 calc R . . . .
C22 C 0.86345(16) 0.3443(3) 0.33277(18) 0.0716(12) Uani 1 1 d . . . . .
H22A H 0.869598 0.409290 0.333591 0.107 Uiso 1 1 calc GR . . . .
H22B H 0.866658 0.317751 0.302414 0.107 Uiso 1 1 calc GR . . . .
H22C H 0.884274 0.315429 0.362653 0.107 Uiso 1 1 calc GR . . . .
C99 C 0.74153(17) 0.8934(4) 0.4936(2) 0.0832(15) Uani 1 1 d . . . . .
H99 H 0.767384 0.903935 0.485522 0.100 Uiso 1 1 calc R . . . .
C23 C 0.78664(19) 0.2803(4) 0.28912(18) 0.0828(15) Uani 1 1 d . . . . .
H23A H 0.770449 0.235916 0.301837 0.124 Uiso 1 1 calc GR . . . .
H23B H 0.802865 0.249101 0.270256 0.124 Uiso 1 1 calc GR . . . .
H23C H 0.765797 0.323164 0.266901 0.124 Uiso 1 1 calc GR . . . .
C29 C 0.63119(17) 0.0849(3) 0.4854(2) 0.0836(16) Uani 1 1 d . . . . .
H29A H 0.639278 0.073095 0.455487 0.125 Uiso 1 1 calc GR . . . .
H29B H 0.607810 0.043045 0.485936 0.125 Uiso 1 1 calc GR . . . .
H29C H 0.657054 0.076206 0.515716 0.125 Uiso 1 1 calc GR . . . .
C51 C 1.03546(17) 0.0963(4) 0.6435(2) 0.0878(16) Uani 1 1 d . . . . .
H51 H 1.059757 0.056089 0.655598 0.105 Uiso 1 1 calc R . . . .
C16 C 0.8763(2) 0.9072(3) 0.4787(2) 0.0994(19) Uani 1 1 d . . . . .
H16A H 0.884123 0.860435 0.458717 0.149 Uiso 1 1 calc GR . . . .
H16B H 0.900499 0.950785 0.490814 0.149 Uiso 1 1 calc GR . . . .
H16C H 0.849525 0.938543 0.457813 0.149 Uiso 1 1 calc GR . . . .
C15 C 0.8850(2) 0.9098(4) 0.5729(2) 0.103(2) Uani 1 1 d . . . . .
H15A H 0.861770 0.910402 0.587914 0.154 Uiso 1 1 calc GR . . . .
H15B H 0.893731 0.972049 0.568859 0.154 Uiso 1 1 calc GR . . . .
H15C H 0.910608 0.876480 0.594831 0.154 Uiso 1 1 calc GR . . . .
C53 C 1.00267(17) 0.2455(4) 0.6436(2) 0.102(2) Uani 1 1 d . . . . .
H53 H 1.005660 0.305316 0.656453 0.123 Uiso 1 1 calc R . . . .
C38 C 0.7931(4) 0.3424(12) 0.6817(7) 0.104(6) Uani 0.575(9) 1 d D . P A 1
H38A H 0.801677 0.383562 0.710632 0.156 Uiso 0.575(9) 1 calc GR . P A 1
H38B H 0.771493 0.298767 0.685193 0.156 Uiso 0.575(9) 1 calc GR . P A 1
H38C H 0.780099 0.377251 0.650649 0.156 Uiso 0.575(9) 1 calc GR . P A 1
C52 C 1.03854(18) 0.1840(4) 0.6611(3) 0.107(2) Uani 1 1 d . . . . .
H52 H 1.065298 0.203799 0.685593 0.128 Uiso 1 1 calc R . . . .
C39 C 0.7921(5) 0.1852(13) 0.6030(7) 0.135(10) Uani 0.575(9) 1 d D . P A 1
H39A H 0.774829 0.235888 0.583736 0.203 Uiso 0.575(9) 1 calc GR . P A 1
H39B H 0.774199 0.151616 0.619016 0.203 Uiso 0.575(9) 1 calc GR . P A 1
H39C H 0.800599 0.145016 0.580335 0.203 Uiso 0.575(9) 1 calc GR . P A 1
P7 P 0.79270(11) 0.9807(2) 0.69726(10) 0.0525(6) Uani 0.620(5) 1 d D U P B 1
F14 F 0.7658(2) 0.9800(5) 0.7370(2) 0.0686(14) Uani 0.620(5) 1 d D U P B 1
F13 F 0.74993(12) 1.0201(3) 0.65387(14) 0.0586(11) Uani 0.620(5) 1 d D U P B 1
F16 F 0.81996(16) 0.9815(4) 0.65742(16) 0.0803(16) Uani 0.620(5) 1 d D U P B 1
F15 F 0.83644(16) 0.9393(3) 0.74032(18) 0.0665(13) Uani 0.620(5) 1 d D U P B 1
F17 F 0.8109(2) 1.0815(4) 0.7143(2) 0.0712(14) Uani 0.620(5) 1 d D U P B 1
F18 F 0.77644(16) 0.8778(3) 0.6807(2) 0.0856(16) Uani 0.620(5) 1 d D U P B 1
P6A P 0.56635(9) 0.7322(2) 0.60174(12) 0.0603(7) Uani 0.620(5) 1 d D U P B 1
F8A F 0.5290(3) 0.7971(6) 0.6098(4) 0.092(3) Uani 0.620(5) 1 d D U P B 1
F7A F 0.53799(18) 0.7226(7) 0.5423(2) 0.119(3) Uani 0.620(5) 1 d D U P B 1
F10A F 0.60407(16) 0.6697(4) 0.5938(2) 0.0787(15) Uani 0.620(5) 1 d D U P B 1
F11A F 0.5902(3) 0.8185(5) 0.5881(4) 0.133(3) Uani 0.620(5) 1 d D U P B 1
F12A F 0.5414(2) 0.6455(3) 0.6134(3) 0.105(2) Uani 0.620(5) 1 d D U P B 1
P8 P 0.69248(4) 0.07657(7) 0.34485(5) 0.0724(3) Uani 1 1 d D U . . .
F24 F 0.64575(11) 0.0679(3) 0.35294(14) 0.1512(18) Uani 1 1 d D U . . .
F20 F 0.66822(13) 0.0385(3) 0.28872(14) 0.1568(19) Uani 1 1 d D U . . .
F23 F 0.73859(10) 0.0889(3) 0.33590(17) 0.1402(15) Uani 1 1 d D U . . .
F22 F 0.71389(13) 0.1156(4) 0.39942(14) 0.211(3) Uani 1 1 d D U . . .
F21 F 0.67827(10) 0.17470(18) 0.32068(17) 0.1298(15) Uani 1 1 d D U . . .
F19 F 0.70550(17) -0.0239(2) 0.3619(2) 0.260(4) Uani 1 1 d D U . . .
P5A P 1.00917(11) 0.7622(2) 0.60821(11) 0.0563(7) Uani 0.620(5) 1 d D U P B 1
F5A F 1.0533(2) 0.8233(6) 0.6279(3) 0.107(3) Uani 0.620(5) 1 d D U P B 1
F3A F 0.9903(2) 0.8116(6) 0.6485(3) 0.0784(17) Uani 0.620(5) 1 d D U P B 1
F6A F 0.9645(2) 0.7010(4) 0.5876(3) 0.0772(18) Uani 0.620(5) 1 d D U P B 1
F1A F 1.0277(2) 0.7134(4) 0.5673(2) 0.0686(14) Uani 0.620(5) 1 d D U P B 1
F4A F 1.0331(3) 0.6852(5) 0.6483(2) 0.105(3) Uani 0.620(5) 1 d D U P B 1
F2A F 0.9849(3) 0.8391(4) 0.5670(3) 0.0790(18) Uani 0.620(5) 1 d D U P B 1
P5 P 0.9941(2) 0.7600(4) 0.5865(3) 0.0860(17) Uani 0.380(5) 1 d D U P B 2
F6 F 0.9476(4) 0.7058(9) 0.5626(6) 0.110(4) Uani 0.380(5) 1 d D U P B 2
F1 F 1.0119(6) 0.7161(13) 0.5448(7) 0.172(7) Uani 0.380(5) 1 d D U P B 2
F5 F 1.0400(4) 0.8173(11) 0.6089(7) 0.151(6) Uani 0.380(5) 1 d D U P B 2
F3 F 0.9782(6) 0.8010(15) 0.6310(7) 0.156(7) Uani 0.380(5) 1 d D U P B 2
F2 F 0.9745(6) 0.8438(11) 0.5491(8) 0.151(7) Uani 0.380(5) 1 d D U P B 2
F4 F 1.0137(5) 0.6779(9) 0.6253(7) 0.146(6) Uani 0.380(5) 1 d D U P B 2
P7A P 0.7884(2) 0.5275(5) 0.2166(3) 0.097(2) Uani 0.380(5) 1 d D U P B 2
F14A F 0.7691(5) 0.4979(11) 0.2585(5) 0.120(5) Uani 0.380(5) 1 d D U P B 2
F13A F 0.7405(3) 0.5527(11) 0.1803(5) 0.161(5) Uani 0.380(5) 1 d D U P B 2
F16A F 0.8089(4) 0.5579(11) 0.1741(6) 0.163(6) Uani 0.380(5) 1 d D U P B 2
F15A F 0.8360(4) 0.5023(19) 0.2526(6) 0.214(8) Uani 0.380(5) 1 d D U P B 2
F17A F 0.7846(8) 0.4271(8) 0.1978(7) 0.185(7) Uani 0.380(5) 1 d D U P B 2
F18A F 0.7949(6) 0.6267(9) 0.2379(8) 0.236(8) Uani 0.380(5) 1 d D U P B 2
P6 P 0.5642(2) 0.7745(5) 0.6036(2) 0.0861(18) Uani 0.380(5) 1 d D U P B 2
F9 F 0.59105(12) 0.7302(3) 0.65945(13) 0.1233(13) Uani 1 1 d D U . . .
F12 F 0.5308(4) 0.6884(8) 0.5805(5) 0.126(4) Uani 0.380(5) 1 d D U P B 2
F7 F 0.5424(4) 0.8263(11) 0.5517(3) 0.144(5) Uani 0.380(5) 1 d D U P B 2
F11 F 0.5974(3) 0.8577(6) 0.6271(3) 0.092(3) Uani 0.380(5) 1 d D U P B 2
F8 F 0.5277(5) 0.8135(12) 0.6258(5) 0.079(3) Uani 0.380(5) 1 d D U P B 2
F10 F 0.6012(4) 0.7344(11) 0.5820(4) 0.121(4) Uani 0.380(5) 1 d D U P B 2
C37 C 0.8922(3) 0.3640(6) 0.7608(3) 0.070(3) Uani 0.575(9) 1 d D . P A 1
H37A H 0.923906 0.356839 0.778916 0.106 Uiso 0.575(9) 1 calc GR . P A 1
H37B H 0.875717 0.343782 0.782257 0.106 Uiso 0.575(9) 1 calc GR . P A 1
H37C H 0.885649 0.427715 0.751993 0.106 Uiso 0.575(9) 1 calc GR . P A 1
C31A C 0.8790(4) 0.3193(11) 0.7188(6) 0.049(4) Uani 0.425(9) 1 d D . P A 2
H31A H 0.892911 0.361748 0.744517 0.058 Uiso 0.425(9) 1 calc R . P A 2
C32A C 0.8329(4) 0.3201(10) 0.6869(6) 0.055(4) Uani 0.425(9) 1 d DG . P A 2
C33A C 0.8254(4) 0.2435(9) 0.6529(6) 0.057(4) Uani 0.425(9) 1 d DG . P A 2
C34A C 0.8669(4) 0.1954(9) 0.6637(6) 0.047(3) Uani 0.425(9) 1 d DG . P A 2
C35A C 0.9000(4) 0.2422(11) 0.7045(7) 0.056(5) Uani 0.425(9) 1 d DG . P A 2
C37A C 0.7808(5) 0.2111(16) 0.6166(8) 0.072(5) Uani 0.425(9) 1 d D . P A 2
H37D H 0.765420 0.261727 0.595566 0.109 Uiso 0.425(9) 1 calc GR . P A 2
H37E H 0.762977 0.187994 0.635997 0.109 Uiso 0.425(9) 1 calc GR . P A 2
H37F H 0.785480 0.162878 0.595206 0.109 Uiso 0.425(9) 1 calc GR . P A 2
C38A C 0.8732(3) 0.1074(5) 0.6384(4) 0.064(3) Uani 0.425(9) 1 d D . P A 2
H38D H 0.856225 0.110389 0.602263 0.096 Uiso 0.425(9) 1 calc GR . P A 2
H38E H 0.862774 0.056341 0.653382 0.096 Uiso 0.425(9) 1 calc GR . P A 2
H38F H 0.904494 0.099290 0.643170 0.096 Uiso 0.425(9) 1 calc GR . P A 2
C39A C 0.9490(5) 0.2175(11) 0.7284(11) 0.072(9) Uani 0.425(9) 1 d D . P A 2
H39D H 0.958753 0.185463 0.703633 0.108 Uiso 0.425(9) 1 calc GR . P A 2
H39E H 0.953141 0.178580 0.757675 0.108 Uiso 0.425(9) 1 calc GR . P A 2
H39F H 0.966467 0.272836 0.739001 0.108 Uiso 0.425(9) 1 calc GR . P A 2
C36A C 0.7967(6) 0.3802(14) 0.6930(10) 0.080(7) Uani 0.425(9) 1 d D . P A 2
H36D H 0.808795 0.417266 0.723377 0.120 Uiso 0.425(9) 1 calc GR . P A 2
H36E H 0.772755 0.342466 0.696012 0.120 Uiso 0.425(9) 1 calc GR . P A 2
H36F H 0.785258 0.419710 0.663538 0.120 Uiso 0.425(9) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N5 2.103(3) . ?
Ru1 N9 2.102(3) . ?
Ru1 N7 2.095(3) . ?
Ru1 N3 2.113(3) . ?
Ru1 C2 2.018(3) . ?
Ru1 C1 2.023(3) . ?
Fe2 P3 2.2809(11) . ?
Fe2 P4 2.2947(11) . ?
Fe2 N2 1.914(3) . ?
Fe2 C66 2.109(3) . ?
Fe2 C70 2.123(3) . ?
Fe2 C68 2.174(4) . ?
Fe2 C67 2.175(4) . ?
Fe2 C69 2.162(4) . ?
Fe1 P2 2.2850(10) . ?
Fe1 P1 2.2783(14) . ?
Fe1 N1 1.918(3) . ?
Fe1 C33 2.070(17) . ?
Fe1 C32 2.054(16) . ?
Fe1 C31 2.101(12) . ?
Fe1 C35 2.144(13) . ?
Fe1 C34 2.126(15) . ?
Fe1 C31A 2.215(18) . ?
Fe1 C32A 2.228(18) . ?
Fe1 C33A 2.209(17) . ?
Fe1 C34A 2.186(15) . ?
Fe1 C35A 2.19(2) . ?
P3 C83 1.831(4) . ?
P3 C77 1.818(4) . ?
P3 C75 1.861(4) . ?
P2 C54 1.836(4) . ?
P2 C60 1.824(4) . ?
P2 C41 1.830(4) . ?
P4 C95 1.829(4) . ?
P4 C89 1.831(4) . ?
P4 C76 1.827(4) . ?
P1 C42 1.816(4) . ?
P1 C48 1.835(4) . ?
P1 C40 1.855(4) . ?
N5 C10 1.350(4) . ?
N5 C14 1.355(4) . ?
N9 C24 1.355(4) . ?
N9 C28 1.347(4) . ?
N2 C2 1.170(4) . ?
N7 C21 1.355(4) . ?
N7 C17 1.351(4) . ?
N1 C1 1.169(4) . ?
N3 C7 1.352(4) . ?
N3 C3 1.352(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.369(5) . ?
N10 C26 1.359(5) . ?
N10 C30 1.445(6) . ?
N10 C29 1.469(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.356(5) . ?
C18 C19 1.415(5) . ?
N4 C5 1.352(5) . ?
N4 C8 1.451(5) . ?
N4 C9 1.451(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.407(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(5) . ?
N8 C19 1.352(5) . ?
N8 C22 1.437(6) . ?
N8 C23 1.459(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.359(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.361(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.371(5) . ?
C17 H17 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.366(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.412(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.413(5) . ?
C95 C96 1.398(6) . ?
C95 C100 1.355(6) . ?
C83 C84 1.395(6) . ?
C83 C88 1.389(6) . ?
C66 H66 0.9300 . ?
C66 C70 1.428(5) . ?
C66 C67 1.409(5) . ?
C54 C59 1.387(6) . ?
C54 C55 1.379(6) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74 C70 1.498(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.409(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(5) . ?
C70 C69 1.435(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(5) . ?
C78 H78 0.9300 . ?
C78 C77 1.385(5) . ?
C78 C79 1.391(5) . ?
C68 C67 1.421(6) . ?
C68 C69 1.418(5) . ?
C68 C72 1.494(6) . ?
C89 C90 1.379(6) . ?
C89 C94 1.380(6) . ?
C77 C82 1.394(5) . ?
C60 C61 1.396(6) . ?
C60 C65 1.389(6) . ?
C5 C4 1.399(5) . ?
C4 H4 0.9300 . ?
C67 C71 1.493(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.525(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(6) . ?
C80 H80 0.9300 . ?
C80 C79 1.380(6) . ?
C80 C81 1.375(6) . ?
C69 C73 1.502(5) . ?
C59 H59 0.9300 . ?
C59 C58 1.401(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.383(6) . ?
N6 C12 1.355(5) . ?
N6 C16 1.454(7) . ?
N6 C15 1.467(6) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.532(5) . ?
C90 H90 0.9300 . ?
C90 C91 1.391(6) . ?
C42 C47 1.388(6) . ?
C42 C43 1.379(6) . ?
C84 H84 0.9300 . ?
C84 C85 1.390(6) . ?
C47 H47 0.9300 . ?
C47 C46 1.390(6) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C43 H43 0.9300 . ?
C43 C44 1.384(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.401(6) . ?
C45 H45 0.9300 . ?
C45 C44 1.386(7) . ?
C45 C46 1.384(7) . ?
C48 C49 1.381(6) . ?
C48 C53 1.397(6) . ?
C65 H65 0.9300 . ?
C65 C64 1.387(6) . ?
C96 H96 0.9300 . ?
C96 C97 1.381(6) . ?
C44 H44 0.9300 . ?
C88 H88 0.9300 . ?
C88 C87 1.394(6) . ?
C79 H79 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C49 H49 0.9300 . ?
C49 C50 1.388(6) . ?
C100 H100 0.9300 . ?
C100 C99 1.411(6) . ?
C82 H82 0.9300 . ?
C82 C81 1.389(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.380(7) . ?
C58 H58 0.9300 . ?
C58 C57 1.370(7) . ?
C46 H46 0.9300 . ?
C81 H81 0.9300 . ?
C33 C32 1.424(7) . ?
C33 C34 1.424(7) . ?
C33 C37 1.504(11) . ?
C32 C31 1.424(7) . ?
C32 C36 1.527(12) . ?
C31 H31 0.9300 . ?
C31 C35 1.424(7) . ?
C35 C34 1.424(7) . ?
C35 C39 1.511(10) . ?
C34 C38 1.489(11) . ?
C64 H64 0.9300 . ?
C64 C63 1.377(8) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C91 H91 0.9300 . ?
C91 C92 1.364(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C87 H87 0.9300 . ?
C87 C86 1.371(7) . ?
C92 H92 0.9300 . ?
C92 C93 1.363(7) . ?
C97 H97 0.9300 . ?
C97 C98 1.363(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C98 H98 0.9300 . ?
C98 C99 1.353(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.372(8) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C63 H63 0.9300 . ?
C94 H94 0.9300 . ?
C94 C93 1.398(6) . ?
C57 H57 0.9300 . ?
C57 C56 1.352(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C93 H93 0.9300 . ?
C86 H86 0.9300 . ?
C86 C85 1.380(7) . ?
C85 H85 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C56 H56 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C99 H99 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C52 1.354(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C53 H53 0.9300 . ?
C53 C52 1.392(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C52 H52 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
P7 F14 1.602(6) . ?
P7 F13 1.578(4) . ?
P7 F16 1.613(5) . ?
P7 F15 1.603(5) . ?
P7 F17 1.582(5) . ?
P7 F18 1.593(5) . ?
P6A F8A 1.584(7) . ?
P6A F7A 1.588(6) . ?
P6A F10A 1.571(5) . ?
P6A F11A 1.571(5) . ?
P6A F12A 1.574(5) . ?
P6A F9 1.520(5) . ?
P8 F24 1.572(3) . ?
P8 F20 1.579(3) . ?
P8 F23 1.569(3) . ?
P8 F22 1.537(3) . ?
P8 F21 1.570(3) . ?
P8 F19 1.542(3) . ?
P5A F5A 1.583(6) . ?
P5A F3A 1.600(6) . ?
P5A F6A 1.598(6) . ?
P5A F1A 1.603(5) . ?
P5A F4A 1.574(6) . ?
P5A F2A 1.593(6) . ?
P5 F6 1.599(10) . ?
P5 F1 1.578(12) . ?
P5 F5 1.600(11) . ?
P5 F3 1.593(12) . ?
P5 F2 1.578(11) . ?
P5 F4 1.582(10) . ?
P7A F14A 1.546(11) . ?
P7A F13A 1.548(10) . ?
P7A F16A 1.585(11) . ?
P7A F15A 1.538(10) . ?
P7A F17A 1.536(11) . ?
P7A F18A 1.541(11) . ?
P6 F9 1.621(7) . ?
P6 F12 1.617(9) . ?
P6 F7 1.559(9) . ?
P6 F11 1.587(9) . ?
P6 F8 1.583(10) . ?
P6 F10 1.593(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C31A H31A 0.9300 . ?
C31A C32A 1.423(9) . ?
C31A C35A 1.423(9) . ?
C32A C33A 1.423(9) . ?
C32A C36A 1.492(13) . ?
C33A C34A 1.423(9) . ?
C33A C37A 1.500(12) . ?
C34A C35A 1.423(9) . ?
C34A C38A 1.500(12) . ?
C35A C39A 1.505(12) . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 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
N5 Ru1 N3 91.14(11) . . ?
N9 Ru1 N5 178.48(10) . . ?
N9 Ru1 N3 88.37(11) . . ?
N7 Ru1 N5 89.85(10) . . ?
N7 Ru1 N9 90.69(10) . . ?
N7 Ru1 N3 177.89(10) . . ?
C2 Ru1 N5 89.45(11) . . ?
C2 Ru1 N9 89.12(11) . . ?
C2 Ru1 N7 90.02(11) . . ?
C2 Ru1 N3 91.86(11) . . ?
C2 Ru1 C1 178.35(14) . . ?
C1 Ru1 N5 89.17(11) . . ?
C1 Ru1 N9 92.26(11) . . ?
C1 Ru1 N7 89.06(12) . . ?
C1 Ru1 N3 89.08(12) . . ?
P3 Fe2 P4 82.91(4) . . ?
N2 Fe2 P3 93.29(8) . . ?
N2 Fe2 P4 86.77(9) . . ?
N2 Fe2 C66 127.66(13) . . ?
N2 Fe2 C70 158.61(14) . . ?
N2 Fe2 C68 94.51(13) . . ?
N2 Fe2 C67 95.38(12) . . ?
N2 Fe2 C69 126.00(13) . . ?
C66 Fe2 P3 139.04(10) . . ?
C66 Fe2 P4 96.71(12) . . ?
C66 Fe2 C70 39.45(13) . . ?
C66 Fe2 C68 64.51(15) . . ?
C66 Fe2 C67 38.35(14) . . ?
C66 Fe2 C69 65.12(15) . . ?
C70 Fe2 P3 102.06(10) . . ?
C70 Fe2 P4 109.65(11) . . ?
C70 Fe2 C68 64.98(14) . . ?
C70 Fe2 C67 64.99(14) . . ?
C70 Fe2 C69 39.13(14) . . ?
C68 Fe2 P3 119.84(12) . . ?
C68 Fe2 P4 157.03(12) . . ?
C68 Fe2 C67 38.14(15) . . ?
C67 Fe2 P3 156.91(12) . . ?
C67 Fe2 P4 118.88(12) . . ?
C69 Fe2 P3 93.58(11) . . ?
C69 Fe2 P4 147.23(11) . . ?
C69 Fe2 C68 38.18(14) . . ?
C69 Fe2 C67 64.12(15) . . ?
P1 Fe1 P2 82.93(4) . . ?
N1 Fe1 P2 89.98(8) . . ?
N1 Fe1 P1 93.45(10) . . ?
N1 Fe1 C33 127.8(3) . . ?
N1 Fe1 C32 161.2(4) . . ?
N1 Fe1 C31 128.1(3) . . ?
N1 Fe1 C35 95.9(3) . . ?
N1 Fe1 C34 95.5(3) . . ?
N1 Fe1 C31A 125.0(3) . . ?
N1 Fe1 C32A 92.4(4) . . ?
N1 Fe1 C33A 91.4(4) . . ?
N1 Fe1 C34A 123.5(3) . . ?
N1 Fe1 C35A 153.4(4) . . ?
C33 Fe1 P2 99.1(4) . . ?
C33 Fe1 P1 138.5(3) . . ?
C33 Fe1 C31 67.1(4) . . ?
C33 Fe1 C35 66.3(4) . . ?
C33 Fe1 C34 39.6(3) . . ?
C32 Fe1 P2 105.5(3) . . ?
C32 Fe1 P1 98.8(3) . . ?
C32 Fe1 C33 40.4(3) . . ?
C32 Fe1 C31 40.1(3) . . ?
C32 Fe1 C35 66.5(4) . . ?
C32 Fe1 C34 66.9(5) . . ?
C31 Fe1 P2 140.7(3) . . ?
C31 Fe1 P1 85.2(3) . . ?
C31 Fe1 C35 39.2(2) . . ?
C31 Fe1 C34 66.1(4) . . ?
C35 Fe1 P2 164.8(3) . . ?
C35 Fe1 P1 110.6(3) . . ?
C34 Fe1 P2 126.6(3) . . ?
C34 Fe1 P1 149.0(3) . . ?
C34 Fe1 C35 39.0(3) . . ?
C31A Fe1 P2 94.7(4) . . ?
C31A Fe1 P1 141.6(3) . . ?
C31A Fe1 C32A 37.4(3) . . ?
C32A Fe1 P2 115.5(3) . . ?
C32A Fe1 P1 160.7(3) . . ?
C33A Fe1 P2 152.9(3) . . ?
C33A Fe1 P1 124.0(3) . . ?
C33A Fe1 C31A 62.7(5) . . ?
C33A Fe1 C32A 37.4(3) . . ?
C34A Fe1 P2 146.1(3) . . ?
C34A Fe1 P1 98.7(3) . . ?
C34A Fe1 C31A 63.1(5) . . ?
C34A Fe1 C32A 62.9(4) . . ?
C34A Fe1 C33A 37.8(3) . . ?
C34A Fe1 C35A 38.0(3) . . ?
C35A Fe1 P2 109.0(4) . . ?
C35A Fe1 P1 107.0(3) . . ?
C35A Fe1 C31A 37.7(3) . . ?
C35A Fe1 C32A 62.8(5) . . ?
C35A Fe1 C33A 63.1(4) . . ?
C83 P3 Fe2 119.81(14) . . ?
C83 P3 C75 102.63(19) . . ?
C77 P3 Fe2 114.66(13) . . ?
C77 P3 C83 103.85(18) . . ?
C77 P3 C75 105.44(17) . . ?
C75 P3 Fe2 108.98(13) . . ?
C54 P2 Fe1 123.89(12) . . ?
C60 P2 Fe1 116.76(14) . . ?
C60 P2 C54 101.07(17) . . ?
C60 P2 C41 106.00(17) . . ?
C41 P2 Fe1 103.12(12) . . ?
C41 P2 C54 104.31(19) . . ?
C95 P4 Fe2 117.83(14) . . ?
C95 P4 C89 101.66(17) . . ?
C89 P4 Fe2 122.30(14) . . ?
C76 P4 Fe2 103.66(13) . . ?
C76 P4 C95 103.38(17) . . ?
C76 P4 C89 106.09(19) . . ?
C42 P1 Fe1 115.52(16) . . ?
C42 P1 C48 102.11(19) . . ?
C42 P1 C40 104.7(2) . . ?
C48 P1 Fe1 119.41(17) . . ?
C48 P1 C40 104.7(2) . . ?
C40 P1 Fe1 108.98(15) . . ?
C10 N5 Ru1 122.7(2) . . ?
C10 N5 C14 114.7(3) . . ?
C14 N5 Ru1 122.4(2) . . ?
C24 N9 Ru1 122.8(2) . . ?
C28 N9 Ru1 122.8(2) . . ?
C28 N9 C24 114.3(3) . . ?
C2 N2 Fe2 179.7(3) . . ?
C21 N7 Ru1 121.7(2) . . ?
C17 N7 Ru1 122.9(2) . . ?
C17 N7 C21 115.4(3) . . ?
C1 N1 Fe1 176.6(3) . . ?
C7 N3 Ru1 124.7(2) . . ?
C3 N3 Ru1 120.7(2) . . ?
C3 N3 C7 114.5(3) . . ?
N2 C2 Ru1 179.4(3) . . ?
N1 C1 Ru1 177.4(3) . . ?
N7 C21 H21 118.0 . . ?
N7 C21 C20 124.1(3) . . ?
C20 C21 H21 118.0 . . ?
C26 N10 C30 121.0(3) . . ?
C26 N10 C29 118.8(4) . . ?
C30 N10 C29 118.9(3) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C5 N4 C8 120.9(3) . . ?
C5 N4 C9 120.7(3) . . ?
C8 N4 C9 118.0(3) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
N9 C24 H24 117.6 . . ?
N9 C24 C25 124.8(3) . . ?
C25 C24 H24 117.6 . . ?
C19 N8 C22 121.6(3) . . ?
C19 N8 C23 119.4(4) . . ?
C22 N8 C23 118.7(4) . . ?
N9 C28 H28 117.3 . . ?
N9 C28 C27 125.3(3) . . ?
C27 C28 H28 117.3 . . ?
N5 C10 H10 117.5 . . ?
N5 C10 C11 124.9(3) . . ?
C11 C10 H10 117.5 . . ?
N5 C14 H14 117.9 . . ?
N5 C14 C13 124.3(3) . . ?
C13 C14 H14 117.9 . . ?
N7 C17 C18 124.9(3) . . ?
N7 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
N3 C7 H7 117.7 . . ?
N3 C7 C6 124.5(3) . . ?
C6 C7 H7 117.7 . . ?
C7 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C96 C95 P4 118.5(3) . . ?
C100 C95 P4 121.5(3) . . ?
C100 C95 C96 120.0(4) . . ?
C20 C19 C18 115.8(3) . . ?
N8 C19 C18 121.5(4) . . ?
N8 C19 C20 122.8(3) . . ?
C84 C83 P3 122.8(3) . . ?
C88 C83 P3 118.2(3) . . ?
C88 C83 C84 119.0(4) . . ?
Fe2 C66 H66 122.0 . . ?
C70 C66 Fe2 70.81(19) . . ?
C70 C66 H66 125.5 . . ?
C67 C66 Fe2 73.4(2) . . ?
C67 C66 H66 125.5 . . ?
C67 C66 C70 109.0(4) . . ?
C59 C54 P2 118.3(3) . . ?
C55 C54 P2 123.0(3) . . ?
C55 C54 C59 118.7(4) . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.9(4) . . ?
C12 C13 H13 120.1 . . ?
N3 C3 H3 117.5 . . ?
N3 C3 C4 125.0(3) . . ?
C4 C3 H3 117.5 . . ?
C66 C70 Fe2 69.74(18) . . ?
C66 C70 C74 126.1(3) . . ?
C66 C70 C69 106.8(3) . . ?
C74 C70 Fe2 133.7(3) . . ?
C69 C70 Fe2 71.92(19) . . ?
C69 C70 C74 125.8(3) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C79 121.2(3) . . ?
C79 C78 H78 119.4 . . ?
C67 C68 Fe2 71.0(2) . . ?
C67 C68 C72 123.8(4) . . ?
C69 C68 Fe2 70.5(2) . . ?
C69 C68 C67 108.4(3) . . ?
C69 C68 C72 127.6(4) . . ?
C72 C68 Fe2 128.5(3) . . ?
C90 C89 P4 119.5(3) . . ?
C90 C89 C94 118.5(4) . . ?
C94 C89 P4 121.9(3) . . ?
C78 C77 P3 121.2(3) . . ?
C78 C77 C82 119.1(4) . . ?
C82 C77 P3 119.7(3) . . ?
C61 C60 P2 118.3(3) . . ?
C65 C60 P2 121.7(3) . . ?
C65 C60 C61 120.0(4) . . ?
N4 C5 C6 123.0(3) . . ?
N4 C5 C4 122.2(3) . . ?
C4 C5 C6 114.8(3) . . ?
N10 C26 C27 122.3(4) . . ?
N10 C26 C25 122.4(3) . . ?
C25 C26 C27 115.3(3) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C66 C67 Fe2 68.3(2) . . ?
C66 C67 C68 107.8(3) . . ?
C66 C67 C71 127.3(4) . . ?
C68 C67 Fe2 70.9(2) . . ?
C68 C67 C71 124.8(4) . . ?
C71 C67 Fe2 129.0(3) . . ?
P2 C41 H41A 109.6 . . ?
P2 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C40 C41 P2 110.2(3) . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C79 C80 H80 119.5 . . ?
C81 C80 H80 119.5 . . ?
C81 C80 C79 121.0(4) . . ?
C70 C69 Fe2 68.95(19) . . ?
C70 C69 C73 125.6(3) . . ?
C68 C69 Fe2 71.3(2) . . ?
C68 C69 C70 108.0(3) . . ?
C68 C69 C73 125.6(4) . . ?
C73 C69 Fe2 133.4(3) . . ?
C54 C59 H59 120.2 . . ?
C54 C59 C58 119.5(5) . . ?
C58 C59 H59 120.2 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.0(5) . . ?
C62 C61 H61 120.5 . . ?
C12 N6 C16 120.9(4) . . ?
C12 N6 C15 119.5(4) . . ?
C16 N6 C15 119.6(4) . . ?
P3 C75 H75A 109.3 . . ?
P3 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C76 C75 P3 111.6(3) . . ?
C76 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
C89 C90 H90 119.7 . . ?
C89 C90 C91 120.6(5) . . ?
C91 C90 H90 119.7 . . ?
C47 C42 P1 118.8(3) . . ?
C43 C42 P1 122.0(4) . . ?
C43 C42 C47 119.2(4) . . ?
C83 C84 H84 120.2 . . ?
C85 C84 C83 119.6(4) . . ?
C85 C84 H84 120.2 . . ?
C42 C47 H47 119.8 . . ?
C42 C47 C46 120.4(4) . . ?
C46 C47 H47 119.8 . . ?
P4 C76 H76A 109.7 . . ?
P4 C76 H76B 109.7 . . ?
C75 C76 P4 110.0(3) . . ?
C75 C76 H76A 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.0(5) . . ?
C44 C43 H43 119.5 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.1(5) . . ?
C56 C55 H55 119.4 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C46 C45 C44 120.1(4) . . ?
C49 C48 P1 122.0(3) . . ?
C49 C48 C53 117.4(4) . . ?
C53 C48 P1 120.5(3) . . ?
C60 C65 H65 120.1 . . ?
C64 C65 C60 119.8(5) . . ?
C64 C65 H65 120.1 . . ?
C95 C96 H96 120.6 . . ?
C97 C96 C95 118.9(5) . . ?
C97 C96 H96 120.6 . . ?
C43 C44 C45 119.5(4) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C83 C88 H88 119.6 . . ?
C83 C88 C87 120.7(4) . . ?
C87 C88 H88 119.6 . . ?
C78 C79 H79 120.6 . . ?
C80 C79 C78 118.7(4) . . ?
C80 C79 H79 120.6 . . ?
P1 C40 H40A 109.4 . . ?
P1 C40 H40B 109.4 . . ?
C41 C40 P1 111.3(3) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.4(4) . . ?
C50 C49 H49 119.3 . . ?
C95 C100 H100 120.0 . . ?
C95 C100 C99 120.0(5) . . ?
C99 C100 H100 120.0 . . ?
C77 C82 H82 120.1 . . ?
C81 C82 C77 119.8(4) . . ?
C81 C82 H82 120.1 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(4) . . ?
C51 C50 H50 119.8 . . ?
C59 C58 H58 119.7 . . ?
C57 C58 C59 120.5(5) . . ?
C57 C58 H58 119.7 . . ?
C47 C46 H46 120.1 . . ?
C45 C46 C47 119.8(5) . . ?
C45 C46 H46 120.1 . . ?
C80 C81 C82 120.2(4) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C11 C12 C13 115.7(3) . . ?
N6 C12 C13 122.8(4) . . ?
N6 C12 C11 121.4(4) . . ?
C32 C33 Fe1 69.2(5) . . ?
C32 C33 C37 126.5(6) . . ?
C34 C33 Fe1 72.3(6) . . ?
C34 C33 C32 108.0 . . ?
C34 C33 C37 124.6(7) . . ?
C37 C33 Fe1 133.0(11) . . ?
C33 C32 Fe1 70.4(6) . . ?
C33 C32 C36 124.4(9) . . ?
C31 C32 Fe1 71.7(5) . . ?
C31 C32 C33 108.0 . . ?
C31 C32 C36 124.6(8) . . ?
C36 C32 Fe1 138.9(14) . . ?
Fe1 C31 H31 125.3 . . ?
C32 C31 Fe1 68.2(6) . . ?
C32 C31 H31 126.0 . . ?
C35 C31 Fe1 72.0(6) . . ?
C35 C31 C32 108.0 . . ?
C35 C31 H31 126.0 . . ?
C31 C35 Fe1 68.8(5) . . ?
C31 C35 C34 108.0 . . ?
C31 C35 C39 127.8(8) . . ?
C34 C35 Fe1 69.8(5) . . ?
C34 C35 C39 124.2(8) . . ?
C39 C35 Fe1 128.0(11) . . ?
C33 C34 Fe1 68.1(6) . . ?
C33 C34 C35 108.0 . . ?
C33 C34 C38 126.2(8) . . ?
C35 C34 Fe1 71.2(5) . . ?
C35 C34 C38 125.7(8) . . ?
C38 C34 Fe1 126.0(12) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0(5) . . ?
C63 C64 H64 120.0 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C90 C91 H91 119.8 . . ?
C92 C91 C90 120.4(5) . . ?
C92 C91 H91 119.8 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 C88 119.9(5) . . ?
C86 C87 H87 120.0 . . ?
C91 C92 H92 120.1 . . ?
C93 C92 C91 119.8(4) . . ?
C93 C92 H92 120.1 . . ?
C96 C97 H97 119.5 . . ?
C98 C97 C96 121.1(5) . . ?
C98 C97 H97 119.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C97 C98 H98 119.9 . . ?
C99 C98 C97 120.3(5) . . ?
C99 C98 H98 119.9 . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.0(5) . . ?
C63 C62 H62 119.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C64 C63 H63 119.9 . . ?
C62 C63 C64 120.2(5) . . ?
C62 C63 H63 119.9 . . ?
C89 C94 H94 119.9 . . ?
C89 C94 C93 120.3(5) . . ?
C93 C94 H94 119.9 . . ?
C58 C57 H57 119.7 . . ?
C56 C57 C58 120.6(4) . . ?
C56 C57 H57 119.7 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C92 C93 C94 120.3(5) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C87 C86 H86 120.1 . . ?
C87 C86 C85 119.9(4) . . ?
C85 C86 H86 120.1 . . ?
C84 C85 H85 119.6 . . ?
C86 C85 C84 120.9(4) . . ?
C86 C85 H85 119.6 . . ?
N10 C30 H30A 109.5 . . ?
N10 C30 H30B 109.5 . . ?
N10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.5(5) . . ?
C57 C56 H56 120.2 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C100 C99 H99 120.1 . . ?
C98 C99 C100 119.8(5) . . ?
C98 C99 H99 120.1 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N10 C29 H29A 109.5 . . ?
N10 C29 H29B 109.5 . . ?
N10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C50 C51 H51 120.6 . . ?
C52 C51 C50 118.8(4) . . ?
C52 C51 H51 120.6 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C48 C53 H53 119.9 . . ?
C52 C53 C48 120.3(5) . . ?
C52 C53 H53 119.9 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C51 C52 C53 121.7(5) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F14 P7 F16 179.8(4) . . ?
F14 P7 F15 90.6(3) . . ?
F13 P7 F14 90.5(3) . . ?
F13 P7 F16 89.7(3) . . ?
F13 P7 F15 178.6(3) . . ?
F13 P7 F17 91.3(3) . . ?
F13 P7 F18 90.6(3) . . ?
F15 P7 F16 89.2(3) . . ?
F17 P7 F14 91.5(4) . . ?
F17 P7 F16 88.4(3) . . ?
F17 P7 F15 89.4(3) . . ?
F17 P7 F18 177.6(4) . . ?
F18 P7 F14 89.8(4) . . ?
F18 P7 F16 90.3(3) . . ?
F18 P7 F15 88.6(3) . . ?
F8A P6A F7A 90.7(5) . . ?
F10A P6A F8A 178.8(5) . . ?
F10A P6A F7A 89.6(3) . . ?
F10A P6A F11A 88.7(4) . . ?
F10A P6A F12A 91.4(3) . . ?
F11A P6A F8A 90.2(5) . . ?
F11A P6A F7A 88.2(5) . . ?
F11A P6A F12A 178.0(5) . . ?
F12A P6A F8A 89.7(4) . . ?
F12A P6A F7A 89.8(4) . . ?
F9 P6A F8A 90.2(4) . . ?
F9 P6A F7A 173.0(4) . . ?
F9 P6A F10A 89.6(3) . . ?
F9 P6A F11A 98.7(4) . . ?
F9 P6A F12A 83.3(4) . . ?
F24 P8 F20 87.0(2) . . ?
F23 P8 F24 177.9(2) . . ?
F23 P8 F20 92.9(2) . . ?
F23 P8 F21 88.61(19) . . ?
F22 P8 F24 90.6(2) . . ?
F22 P8 F20 177.2(2) . . ?
F22 P8 F23 89.5(2) . . ?
F22 P8 F21 93.0(3) . . ?
F22 P8 F19 93.7(3) . . ?
F21 P8 F24 89.3(2) . . ?
F21 P8 F20 85.7(2) . . ?
F19 P8 F24 92.7(3) . . ?
F19 P8 F20 87.7(3) . . ?
F19 P8 F23 89.4(3) . . ?
F19 P8 F21 173.0(3) . . ?
F5A P5A F3A 90.1(4) . . ?
F5A P5A F6A 179.2(5) . . ?
F5A P5A F1A 90.0(3) . . ?
F5A P5A F2A 90.5(4) . . ?
F3A P5A F1A 179.3(4) . . ?
F6A P5A F3A 90.3(4) . . ?
F6A P5A F1A 89.6(4) . . ?
F4A P5A F5A 90.0(5) . . ?
F4A P5A F3A 91.7(4) . . ?
F4A P5A F6A 90.7(4) . . ?
F4A P5A F1A 88.9(3) . . ?
F4A P5A F2A 179.2(4) . . ?
F2A P5A F3A 89.0(4) . . ?
F2A P5A F6A 88.9(4) . . ?
F2A P5A F1A 90.3(4) . . ?
F6 P5 F5 177.9(8) . . ?
F1 P5 F6 90.3(8) . . ?
F1 P5 F5 89.5(8) . . ?
F1 P5 F3 176.8(12) . . ?
F1 P5 F4 92.2(10) . . ?
F3 P5 F6 90.9(8) . . ?
F3 P5 F5 89.4(9) . . ?
F2 P5 F6 90.4(8) . . ?
F2 P5 F1 89.3(12) . . ?
F2 P5 F5 87.5(8) . . ?
F2 P5 F3 93.7(12) . . ?
F2 P5 F4 178.4(12) . . ?
F4 P5 F6 90.2(7) . . ?
F4 P5 F5 91.9(8) . . ?
F4 P5 F3 84.8(12) . . ?
F14A P7A F13A 90.2(7) . . ?
F14A P7A F16A 179.2(9) . . ?
F13A P7A F16A 90.5(8) . . ?
F15A P7A F14A 89.8(8) . . ?
F15A P7A F13A 179.9(16) . . ?
F15A P7A F16A 89.5(7) . . ?
F15A P7A F18A 90.0(13) . . ?
F17A P7A F14A 89.2(8) . . ?
F17A P7A F13A 93.3(11) . . ?
F17A P7A F16A 91.0(8) . . ?
F17A P7A F15A 86.6(12) . . ?
F17A P7A F18A 176.6(13) . . ?
F18A P7A F14A 90.3(9) . . ?
F18A P7A F13A 90.1(10) . . ?
F18A P7A F16A 89.4(9) . . ?
F12 P6 F9 97.5(6) . . ?
F7 P6 F9 173.3(7) . . ?
F7 P6 F12 89.1(7) . . ?
F7 P6 F11 92.0(7) . . ?
F7 P6 F8 92.0(7) . . ?
F7 P6 F10 88.9(7) . . ?
F11 P6 F9 81.4(4) . . ?
F11 P6 F12 178.9(8) . . ?
F11 P6 F10 87.8(7) . . ?
F8 P6 F9 89.2(7) . . ?
F8 P6 F12 88.0(8) . . ?
F8 P6 F11 92.1(8) . . ?
F8 P6 F10 179.1(9) . . ?
F10 P6 F9 90.0(5) . . ?
F10 P6 F12 92.0(8) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Fe1 C31A H31A 123.6 . . ?
C32A C31A Fe1 71.8(7) . . ?
C32A C31A H31A 126.0 . . ?
C35A C31A Fe1 70.2(6) . . ?
C35A C31A H31A 126.0 . . ?
C35A C31A C32A 108.1 . . ?
C31A C32A Fe1 70.8(7) . . ?
C31A C32A C36A 126.6(9) . . ?
C33A C32A Fe1 70.6(6) . . ?
C33A C32A C31A 108.0 . . ?
C33A C32A C36A 124.8(9) . . ?
C36A C32A Fe1 131.5(16) . . ?
C32A C33A Fe1 72.0(6) . . ?
C32A C33A C34A 108.0 . . ?
C32A C33A C37A 126.3(8) . . ?
C34A C33A Fe1 70.2(7) . . ?
C34A C33A C37A 125.2(8) . . ?
C37A C33A Fe1 129.4(14) . . ?
C33A C34A Fe1 72.0(7) . . ?
C33A C34A C35A 108.0 . . ?
C33A C34A C38A 125.2(7) . . ?
C35A C34A Fe1 71.2(7) . . ?
C35A C34A C38A 126.7(7) . . ?
C38A C34A Fe1 125.3(10) . . ?
C31A C35A Fe1 72.1(6) . . ?
C31A C35A C34A 107.9 . . ?
C31A C35A C39A 124.9(8) . . ?
C34A C35A Fe1 70.9(6) . . ?
C34A C35A C39A 127.1(8) . . ?
C39A C35A Fe1 121.7(17) . . ?
C33A C37A H37D 109.5 . . ?
C33A C37A H37E 109.5 . . ?
C33A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C34A C38A H38D 109.5 . . ?
C34A C38A H38E 109.5 . . ?
C34A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C35A C39A H39D 109.5 . . ?
C35A C39A H39E 109.5 . . ?
C35A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C32A C36A H36D 109.5 . . ?
C32A C36A H36E 109.5 . . ?
C32A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.002 0.000 566 150 ' '
2 0.500 1.000 0.000 608 157 ' '
3 0.531 0.400 0.241 15 -1 ' '
4 0.500 0.500 0.500 608 157 ' '
5 0.469 0.900 0.259 16 -1 ' '
6 1.000 0.741 0.500 566 150 ' '
7 0.531 0.100 0.741 15 -1 ' '
8 0.469 0.600 0.759 15 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.673
_oxdiff_exptl_absorpt_empirical_full_min 0.684
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_zj-cp3-2o_sq
_database_code_depnum_ccdc_archive 'CCDC 2103453'
loop_
_audit_author_name
_audit_author_address
'Yu-Ying Yang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2019-10-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C98 H110 Fe2 N10 P4 Ru, 3.08(C H2 Cl2), 3(F6 P)'
_chemical_formula_sum            'C101.08 H116.16 Cl6.16 F18 Fe2 N10 P7 Ru'
_chemical_formula_weight         2461.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPFRuFeCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3292 0.5397 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0773 2.5627 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   50.6195(4)
_cell_length_b                   14.78570(10)
_cell_length_c                   32.3631(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.6260(10)
_cell_angle_gamma                90
_cell_volume                     23636.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    109509
_cell_measurement_temperature    99.9(7)
_cell_measurement_theta_max      60.5450
_cell_measurement_theta_min      2.6170
_shelx_estimated_absorpt_T_max   0.563
_shelx_estimated_absorpt_T_min   0.437
_exptl_absorpt_coefficient_mu    3.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10083
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            163979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.910
_diffrn_reflns_theta_min         2.585
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  71.00   0.50    0.30    --   -1.41  43.00 -73.00   90
  2  ω     65.00 145.00   0.50    1.40    --   72.34  43.00 -73.00  160
  3  ω     -1.00  38.00   0.50    1.40    --   72.34 -43.00 134.00   78
  4  ω    -33.00  -1.00   0.50    1.40    --  -75.15  43.00 -73.00   64
  5  ω    -98.00 -71.00   0.50    1.40    --  -75.15 -43.00 134.00   54
  6  ω   -131.00-105.00   0.50    1.40    --  -75.15 -43.00 134.00   52
  7  ω    -74.00  22.00   0.50    0.30    --   -1.41 -77.00  60.00  192
  8  ω    -70.00  -6.00   0.50    0.30    --   -1.41 -43.00 134.00  128
  9  ω     12.00  69.00   0.50    0.30    --   -1.41  38.00-150.00  114
 10  ω     79.00 105.00   0.50    1.40    --   72.34-125.00-120.00   52
 11  ω      2.00 105.00   0.50    1.40    --   72.34 -99.00-120.00  206
 12  ω      1.00  43.00   0.50    1.40    --   72.34 -38.00   0.00   84
 13  ω     27.00 110.00   0.50    1.40    --   72.34-125.00 150.00  166
 14  ω     -3.00  26.00   0.50    1.40    --   72.34 -19.00 -30.00   58
 15  ω     -1.00  24.00   0.50    1.40    --   72.34 -38.00 -60.00   50
 16  ω     -3.00  23.00   0.50    1.40    --   72.34 -19.00  30.00   52
 17  ω    -84.00  -2.00   0.50    1.40    --  -75.15  77.00   0.00  164
 18  ω    -33.00  -7.00   0.50    1.40    --  -75.15  57.00-150.00   52
 19  ω   -111.00 -24.00   0.50    1.40    --  -75.15 125.00  30.00  174
 20  ω    -38.00  -3.00   0.50    1.40    --  -75.15  77.00 -30.00   70
 21  ω    -83.00 -50.00   0.50    1.40    --  -75.15  77.00  30.00   66
 22  ω    -98.00 -55.00   0.50    1.40    --  -75.15  77.00 -30.00   86
 23  ω    -61.00 -18.00   0.50    1.40    --  -75.15  57.00-180.00   86
 24  ω    -26.00  -1.00   0.50    1.40    --  -75.15  19.00 -90.00   50
 25  ω    -43.00  -2.00   0.50    1.40    --  -75.15  38.00 -30.00   82
 26  ω    -47.00 -21.00   0.50    1.40    --  -75.15  77.00  30.00   52
 27  ω    -26.00  -1.00   0.50    1.40    --  -75.15  19.00 -60.00   50
 28  ω    -65.00 -39.00   0.50    1.40    --  -75.15  57.00-150.00   52
 29  ω    -26.00  -1.00   0.50    1.40    --  -75.15  19.00-150.00   50
 30  ω    -96.00 -12.00   0.50    1.40    --  -75.15  77.00-150.00  168
 31  ω    -54.00 -15.00   0.50    1.40    --  -75.15  57.00  60.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0210603000
_diffrn_orient_matrix_UB_12      0.0229231000
_diffrn_orient_matrix_UB_13      -0.0166279000
_diffrn_orient_matrix_UB_21      0.0169893000
_diffrn_orient_matrix_UB_22      -0.0198490000
_diffrn_orient_matrix_UB_23      0.0367631000
_diffrn_orient_matrix_UB_31      0.0017020000
_diffrn_orient_matrix_UB_32      -0.0853617000
_diffrn_orient_matrix_UB_33      -0.0130698000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21581
_reflns_number_total             24154
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     54.74
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.611
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.126
_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     1528
_refine_ls_number_reflns         24154
_refine_ls_number_restraints     672
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1321P)²+114.1017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2200
_refine_special_details          SQUEEZE
_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
 Cl8-C102 = Cl7-C102
 1.771 with sigma of 0.01
 Cl8-Cl7
 2.916 with sigma of 0.03
 Cl3-C100 = Cl4-C100
 1.771 with sigma of 0.01
 Cl3-Cl4
 2.916 with sigma of 0.03
 Cl6-C101 = Cl5-C101
 1.771 with sigma of 0.01
 Cl6-Cl5
 2.916 with sigma of 0.03
 F20A-P8A
 1.58 with sigma of 0.01
 P8A-F23A
 1.58 with sigma of 0.01
 P8A-F21A
 1.58 with sigma of 0.01
 P8A-F24A
 1.58 with sigma of 0.01
 P8A-F22A
 1.58 with sigma of 0.01
 F20A-F19A
 2.23 with sigma of 0.01
 F20A-F23A
 2.23 with sigma of 0.01
 F20A-F24A
 2.23 with sigma of 0.01
 F20A-F22A
 2.23 with sigma of 0.01
 F24A-F19A
 2.23 with sigma of 0.01
 F24A-F22A
 2.23 with sigma of 0.01
 F24A-F21A
 2.23 with sigma of 0.01
 F21A-F19A
 2.23 with sigma of 0.01
 F21A-F22A
 2.23 with sigma of 0.01
 F21A-F23A
 2.23 with sigma of 0.01
 F23A-F19A
 2.23 with sigma of 0.01
 F23A-F22A
 2.23 with sigma of 0.01
 F22A-F19A
 3.16 with sigma of 0.01
 F23A-F24A
 3.16 with sigma of 0.01
 F20A-F21A
 3.16 with sigma of 0.01
 P6-F12 \\sim P6-F8 \\sim P6-F11 \\sim P6-F10 \\sim P6-F9 \\sim P6-F7
 with sigma of 0.02
 F12-F8 \\sim F12-F10 \\sim F12-F9 \\sim F12-F7 \\sim F11-F8 \\sim F11-F10
\\sim F11-F9 \\sim F11-F7
 with sigma of 0.04
 F12-F11 \\sim F8-F10 \\sim F7-F9
 with sigma of 0.05
 P7-F13_$1 \\sim P7-F18_$1 \\sim P7-F15_$1 \\sim P7-F17_$1 \\sim P7-F16_$1
\\sim P7-F14_$1
 with sigma of 0.02
 F13-F18 \\sim F13-F17 \\sim F13-F16 \\sim F13-F14 \\sim F15-F18 \\sim F15-F17
\\sim F15-F16 \\sim F15-F14
 with sigma of 0.04
 F13-F15 \\sim F18-F17 \\sim F14-F16
 with sigma of 0.05
 P8-F22 \\sim P8-F21 \\sim P8-F20 \\sim P8-F19 \\sim P8-F23 \\sim P8-F24
 with sigma of 0.02
 P8A-F22A \\sim P8A-F21A \\sim P8A-F19A \\sim P8A-F20A \\sim P8A-F23A \\sim
P8A-F24A
 with sigma of 0.02
 F22A-F21A \\sim F22A-F20A \\sim F22A-F23A \\sim F22A-F24A \\sim F19A-F21A
\\sim F19A-F20A \\sim F19A-
 F23A \\sim F19A-F24A
 with sigma of 0.04
 F22A-F19A \\sim F21A-F20A \\sim F24A-F23A
 with sigma of 0.05
 F22-F21 \\sim F22-F19 \\sim F22-F23 \\sim F22-F24 \\sim F20-F21 \\sim F20-F19
\\sim F20-F23 \\sim F20-F24
 with sigma of 0.04
 F22-F20 \\sim F21-F19 \\sim F24-F23
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
P6 \\sim F12 \\sim F8 \\sim F11 \\sim F10 \\sim F9 \\sim F7: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
P7 \\sim F13 \\sim F18 \\sim F15 \\sim F17 \\sim F16 \\sim F14: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Cl8 \\sim Cl7 \\sim C102: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl3 \\sim Cl4 \\sim C100: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl6 \\sim Cl5 \\sim C101: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
P8 \\sim F22 \\sim F21 \\sim F20 \\sim F19 \\sim F23 \\sim F24: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
P8A \\sim F22A \\sim F21A \\sim F19A \\sim F20A \\sim F23A \\sim F24A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P6, F12, F8, F11, F10, F9, F7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P7, F13, F18, F15, F17, F16, F14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl8, Cl7, C102
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, Cl4, C100
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl6, Cl5, C101
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P8, F22, F21, F20, F19, F23, F24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P8A, F22A, F21A, F19A, F20A, F23A, F24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P8A)=Sof(F22A)=Sof(F21A)=Sof(F19A)=Sof(F20A)=Sof(F23A)=Sof(F24A)=1-FVAR(1)
 Sof(P8)=Sof(F22)=Sof(F21)=Sof(F20)=Sof(F19)=Sof(F23)=Sof(F24)=FVAR(1)
 Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=Sof(C53A)=
 Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=1-FVAR(2)
 Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C53)=Sof(C54)=
 Sof(H54)=Sof(C55)=Sof(H55)=FVAR(2)
 Fixed Sof: P6(0.5) F12(0.5) F8(0.5) F11(0.5) F10(0.5) F9(0.5) F7(0.5)
 F13(0.5) F18(0.5) F15(0.5) F17(0.5) F16(0.5) F14(0.5) Cl8(0.5) Cl7(0.5)
 C102(0.5) H10C(0.5) H10D(0.5) Cl3(0.33) Cl4(0.33) C100(0.33) H10E(0.33)
 H10F(0.33) Cl6(0.25) Cl5(0.25) C101(0.25) H10G(0.25) H10H(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C73(H73A,H73B), C74(H74A,H74B), C99(H99A,
 H99B), C103(H10A,H10B), C102(H10C,H10D), C100(H10E,H10F), C101(H10G,H10H)
6.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C80(H80), C3(H3), C4(H4), C28(H28), C6(H6), C14(H14), C24(H24),
 C79(H79), C18(H18), C17(H17), C7(H7), C76(H76), C20(H20), C69(H69), C48(H48),
 C13(H13), C10(H10), C35(H35), C78(H78), C27(H27), C77(H77), C97(H97), C32(H32),
  C42(H42), C66(H66), C98(H98), C82(H82), C92(H92), C25(H25), C11(H11),
 C46(H46), C61(H61), C62(H62), C64(H64), C43(H43), C88(H88), C45(H45), C49(H49),
  C63(H63), C52(H52), C86(H86), C94(H94), C60(H60), C83(H83), C90(H90),
 C84(H84), C44(H44), C89(H89), C85(H85), C91(H91), C96(H96), C50(H50), C51(H51),
  C95(H95), C56(H56), C57(H57), C58(H58), C54(H54), C55(H55), C56A(H56A),
 C57A(H57A), C58A(H58A), C54A(H54A), C55A(H55A)
6.c Fitted hexagon refined as free rotating group:
 C56(C57,C58,C53,C54,C55), C56A(C57A,C58A,C53A,C54A,C55A)
6.d Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C38(H38A,H38B,H38C), C70(H70A,H70B,H70C), C23(H23A,H23B,
 H23C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C71(H71A,H71B,H71C), C15(H15A,
 H15B,H15C), C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C),
 C16(H16A,H16B,H16C), C30(H30A,H30B,H30C), C8(H8A,H8B,H8C)
;
_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 0.63142(2) 0.51230(2) 0.50405(2) 0.03171(10) Uani 1 1 d . . . . .
Fe2 Fe 0.59788(2) 0.23999(4) 0.40728(2) 0.03477(15) Uani 1 1 d . . . . .
Fe1 Fe 0.67869(2) 0.76126(4) 0.60076(2) 0.03506(15) Uani 1 1 d . . . . .
P4 P 0.55639(2) 0.29500(7) 0.39200(3) 0.0351(2) Uani 1 1 d . . . . .
P3 P 0.60362(2) 0.31648(7) 0.35126(4) 0.0368(2) Uani 1 1 d . . . . .
P2 P 0.65004(2) 0.75610(7) 0.64567(4) 0.0390(2) Uani 1 1 d . . . . .
P1 P 0.64902(2) 0.86388(7) 0.56586(4) 0.0371(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54582(2) 0.72667(9) 0.61970(4) 0.0549(3) Uani 1 1 d . . . . .
Cl1 Cl 0.55094(2) 0.74043(10) 0.53170(4) 0.0573(3) Uani 1 1 d . . . . .
Cl10 Cl 0.59400(4) 0.61507(13) 0.27281(5) 0.0753(4) Uani 1 1 d . . . . .
P5 P 0.76283(3) 0.48853(12) 0.49284(7) 0.0691(4) Uani 1 1 d . . . . .
Cl9 Cl 0.57464(6) 0.6915(2) 0.34207(7) 0.1341(11) Uani 1 1 d . . . . .
N5 N 0.59758(7) 0.5903(2) 0.47505(11) 0.0337(7) Uani 1 1 d . . . . .
N6 N 0.65093(7) 0.5563(2) 0.45605(11) 0.0363(7) Uani 1 1 d . . . . .
N3 N 0.66476(6) 0.4325(2) 0.53360(11) 0.0347(7) Uani 1 1 d . . . . .
N2 N 0.60977(6) 0.3430(2) 0.44382(11) 0.0342(7) Uani 1 1 d . . . . .
N4 N 0.60987(7) 0.4718(2) 0.54990(11) 0.0354(7) Uani 1 1 d . . . . .
F5 F 0.79322(8) 0.5283(3) 0.50820(14) 0.0808(11) Uani 1 1 d . . . . .
N1 N 0.65978(6) 0.6688(2) 0.56475(11) 0.0339(7) Uani 1 1 d . . . . .
N9 N 0.53088(8) 0.7432(3) 0.41228(15) 0.0484(9) Uani 1 1 d . . . . .
F1 F 0.77386(9) 0.3937(3) 0.50639(15) 0.0874(11) Uani 1 1 d . . . . .
F2 F 0.76778(8) 0.4746(3) 0.44593(14) 0.0855(11) Uani 1 1 d . . . . .
C21 C 0.57278(8) 0.5532(3) 0.46102(14) 0.0361(8) Uani 1 1 d . . . . .
H21 H 0.570767 0.491942 0.466046 0.043 Uiso 1 1 calc R U . . .
C1 C 0.64829(7) 0.6136(3) 0.54160(13) 0.0325(8) Uani 1 1 d . . . . .
N7 N 0.73412(8) 0.2899(3) 0.59524(16) 0.0546(11) Uani 1 1 d . . . . .
F6 F 0.73311(8) 0.4475(3) 0.47634(16) 0.0908(13) Uani 1 1 d . . . . .
F3 F 0.75250(9) 0.5881(3) 0.47991(17) 0.0922(13) Uani 1 1 d . . . . .
C2 C 0.61681(8) 0.4034(3) 0.46579(13) 0.0333(8) Uani 1 1 d . . . . .
C80 C 0.51609(8) 0.3827(3) 0.42320(14) 0.0367(9) Uani 1 1 d . . . . .
H80 H 0.508769 0.396267 0.394954 0.044 Uiso 1 1 calc R U . . .
C75 C 0.54072(8) 0.3367(3) 0.43421(14) 0.0345(8) Uani 1 1 d . . . . .
C3 C 0.67256(8) 0.4288(3) 0.57601(14) 0.0377(9) Uani 1 1 d . . . . .
H3 H 0.662131 0.459649 0.591792 0.045 Uiso 1 1 calc R U . . .
C4 C 0.69511(9) 0.3823(3) 0.59785(16) 0.0424(10) Uani 1 1 d . . . . .
H4 H 0.699431 0.382356 0.627292 0.051 Uiso 1 1 calc R U . . .
C28 C 0.63681(8) 0.5728(3) 0.41625(14) 0.0384(9) Uani 1 1 d . . . . .
H28 H 0.618243 0.562420 0.410322 0.046 Uiso 1 1 calc R U . . .
N10 N 0.68796(9) 0.6492(4) 0.36018(15) 0.0652(14) Uani 1 1 d . . . . .
C6 C 0.70280(8) 0.3366(3) 0.53064(16) 0.0409(9) Uani 1 1 d . . . . .
H6 H 0.712447 0.305152 0.513876 0.049 Uiso 1 1 calc R U . . .
C14 C 0.60980(8) 0.3867(3) 0.56450(14) 0.0389(9) Uani 1 1 d . . . . .
H14 H 0.620073 0.343858 0.553967 0.047 Uiso 1 1 calc R U . . .
C24 C 0.67781(9) 0.5712(3) 0.46280(15) 0.0399(9) Uani 1 1 d . . . . .
H24 H 0.688228 0.560093 0.489763 0.048 Uiso 1 1 calc R U . . .
C41 C 0.64507(9) 0.8654(3) 0.50884(16) 0.0417(10) Uani 1 1 d . . . . .
C79 C 0.50252(9) 0.4083(3) 0.45418(15) 0.0411(9) Uani 1 1 d . . . . .
H79 H 0.486317 0.440127 0.446859 0.049 Uiso 1 1 calc R U . . .
C18 C 0.57789(9) 0.7319(3) 0.44751(15) 0.0400(9) Uani 1 1 d . . . . .
H18 H 0.580529 0.793333 0.443719 0.048 Uiso 1 1 calc R U . . .
C47 C 0.65256(9) 0.9828(3) 0.57940(16) 0.0414(10) Uani 1 1 d . . . . .
C17 C 0.59911(8) 0.6794(3) 0.46777(14) 0.0361(8) Uani 1 1 d . . . . .
H17 H 0.615779 0.707540 0.477160 0.043 Uiso 1 1 calc R U . . .
N8 N 0.56496(9) 0.3961(4) 0.63926(15) 0.0620(12) Uani 1 1 d . . . . .
C7 C 0.68013(9) 0.3847(3) 0.51205(15) 0.0396(9) Uani 1 1 d . . . . .
H7 H 0.674987 0.384426 0.482646 0.047 Uiso 1 1 calc R U . . .
C76 C 0.55139(8) 0.3168(3) 0.47675(14) 0.0400(9) Uani 1 1 d . . . . .
H76 H 0.567968 0.287281 0.484472 0.048 Uiso 1 1 calc R U . . .
C20 C 0.55038(8) 0.5998(3) 0.43986(14) 0.0380(9) Uani 1 1 d . . . . .
H20 H 0.534050 0.569617 0.430457 0.046 Uiso 1 1 calc R U . . .
F4 F 0.75937(18) 0.5085(3) 0.53579(17) 0.152(3) Uani 1 1 d . . . . .
C69 C 0.58573(9) 0.1161(3) 0.42861(15) 0.0405(9) Uani 1 1 d . . . . .
H69 H 0.568979 0.105439 0.435066 0.049 Uiso 1 1 calc R U . . .
C48 C 0.67309(9) 1.0316(3) 0.56673(16) 0.0444(10) Uani 1 1 d . . . . .
H48 H 0.683693 1.003887 0.550260 0.053 Uiso 1 1 calc R U . . .
C13 C 0.59560(9) 0.3582(3) 0.59393(16) 0.0447(10) Uani 1 1 d . . . . .
H13 H 0.596597 0.298368 0.602941 0.054 Uiso 1 1 calc R U . . .
C39 C 0.61579(8) 0.8291(3) 0.57397(16) 0.0433(10) Uani 1 1 d . . . . .
H39A H 0.602878 0.877669 0.565287 0.052 Uiso 1 1 calc R U . . .
H39B H 0.609556 0.776739 0.556510 0.052 Uiso 1 1 calc R U . . .
C10 C 0.59458(8) 0.5312(3) 0.56590(14) 0.0376(9) Uani 1 1 d . . . . .
H10 H 0.594179 0.590906 0.556738 0.045 Uiso 1 1 calc R U . . .
C19 C 0.55214(8) 0.6936(3) 0.43239(14) 0.0382(9) Uani 1 1 d . . . . .
C35 C 0.71263(8) 0.8364(3) 0.59222(15) 0.0413(10) Uani 1 1 d . . . . .
H35 H 0.711109 0.884957 0.573599 0.050 Uiso 1 1 calc R U . . .
C87 C 0.59338(9) 0.2659(3) 0.29833(15) 0.0425(10) Uani 1 1 d . . . . .
C5 C 0.71147(8) 0.3348(3) 0.57491(17) 0.0432(10) Uani 1 1 d . . . . .
C34 C 0.71770(8) 0.7464(3) 0.58208(17) 0.0452(11) Uani 1 1 d . . . . .
C78 C 0.51328(10) 0.3861(3) 0.49632(17) 0.0486(11) Uani 1 1 d . . . . .
H78 H 0.504029 0.402266 0.517077 0.058 Uiso 1 1 calc R U . . .
C68 C 0.60931(10) 0.1454(3) 0.45791(16) 0.0453(10) Uani 1 1 d . . . . .
C65 C 0.59168(9) 0.1056(3) 0.38756(15) 0.0400(9) Uani 1 1 d . . . . .
C31 C 0.71017(8) 0.8423(3) 0.63506(16) 0.0431(10) Uani 1 1 d . . . . .
C27 C 0.64800(9) 0.6038(3) 0.38415(15) 0.0424(10) Uani 1 1 d . . . . .
H27 H 0.637020 0.614891 0.357622 0.051 Uiso 1 1 calc R U . . .
C26 C 0.67593(10) 0.6188(4) 0.39102(15) 0.0468(11) Uani 1 1 d . . . . .
C59 C 0.64185(9) 0.6442(3) 0.66304(14) 0.0397(9) Uani 1 1 d . . . . .
C40 C 0.61708(9) 0.8060(3) 0.62023(18) 0.0475(11) Uani 1 1 d . . . . .
H40A H 0.602746 0.763633 0.621988 0.057 Uiso 1 1 calc R U . . .
H40B H 0.614151 0.860495 0.635328 0.057 Uiso 1 1 calc R U . . .
C81 C 0.52936(9) 0.2168(3) 0.36709(15) 0.0436(10) Uani 1 1 d . . . . .
C77 C 0.53753(9) 0.3405(4) 0.50752(16) 0.0466(10) Uani 1 1 d . . . . .
H77 H 0.544558 0.325736 0.535715 0.056 Uiso 1 1 calc R U . . .
C97 C 0.68354(10) 0.3897(4) 0.38610(19) 0.0540(12) Uani 1 1 d . . . . .
H97 H 0.696971 0.390371 0.410831 0.065 Uiso 1 1 calc R U . . .
C12 C 0.57956(9) 0.4211(4) 0.61019(15) 0.0466(11) Uani 1 1 d . . . . .
C32 C 0.71291(9) 0.7511(3) 0.65071(17) 0.0470(11) Uani 1 1 d . . . . .
H32 H 0.711665 0.733218 0.677770 0.056 Uiso 1 1 calc R U . . .
C42 C 0.66215(10) 0.8163(3) 0.48882(17) 0.0461(10) Uani 1 1 d . . . . .
H42 H 0.676205 0.782592 0.504941 0.055 Uiso 1 1 calc R U . . .
C66 C 0.61975(9) 0.1285(3) 0.39318(16) 0.0436(10) Uani 1 1 d . . . . .
H66 H 0.629430 0.127653 0.371846 0.052 Uiso 1 1 calc R U . . .
C73 C 0.55432(9) 0.3935(3) 0.35646(15) 0.0441(10) Uani 1 1 d . . . . .
H73A H 0.542208 0.379809 0.329569 0.053 Uiso 1 1 calc R U . . .
H73B H 0.546962 0.444784 0.368875 0.053 Uiso 1 1 calc R U . . .
C98 C 0.65769(9) 0.3591(3) 0.38685(16) 0.0430(10) Uani 1 1 d . . . . .
H98 H 0.653881 0.338758 0.412112 0.052 Uiso 1 1 calc R U . . .
C33 C 0.71777(8) 0.6931(3) 0.61874(17) 0.0463(11) Uani 1 1 d . . . . .
C82 C 0.52040(9) 0.1543(3) 0.39355(18) 0.0460(10) Uani 1 1 d . . . . .
H82 H 0.526946 0.157901 0.422681 0.055 Uiso 1 1 calc R U . . .
C92 C 0.60904(11) 0.1969(4) 0.28639(17) 0.0521(12) Uani 1 1 d . . . . .
H92 H 0.625101 0.179650 0.304625 0.063 Uiso 1 1 calc R U . . .
C25 C 0.69080(9) 0.6017(3) 0.43237(15) 0.0449(10) Uani 1 1 d . . . . .
H25 H 0.709420 0.610994 0.439102 0.054 Uiso 1 1 calc R U . . .
C11 C 0.57960(9) 0.5089(3) 0.59482(15) 0.0445(10) Uani 1 1 d . . . . .
H11 H 0.569298 0.553130 0.604351 0.053 Uiso 1 1 calc R U . . .
C46 C 0.62392(10) 0.9154(3) 0.48387(17) 0.0483(11) Uani 1 1 d . . . . .
H46 H 0.612508 0.949454 0.496719 0.058 Uiso 1 1 calc R U . . .
C61 C 0.61561(10) 0.5530(4) 0.70104(16) 0.0512(11) Uani 1 1 d . . . . .
H61 H 0.601659 0.547604 0.715401 0.061 Uiso 1 1 calc R U . . .
C93 C 0.63739(9) 0.3588(3) 0.34983(16) 0.0439(10) Uani 1 1 d . . . . .
C74 C 0.58266(9) 0.4182(3) 0.34894(15) 0.0398(9) Uani 1 1 d . . . . .
H74A H 0.591417 0.460872 0.370346 0.048 Uiso 1 1 calc R U . . .
H74B H 0.580735 0.446645 0.321446 0.048 Uiso 1 1 calc R U . . .
C67 C 0.63054(9) 0.1523(3) 0.43539(17) 0.0455(11) Uani 1 1 d . . . . .
C62 C 0.63077(12) 0.4788(4) 0.69625(17) 0.0558(13) Uani 1 1 d . . . . .
H62 H 0.627022 0.423079 0.706996 0.067 Uiso 1 1 calc R U . . .
C64 C 0.65703(10) 0.5696(3) 0.65860(15) 0.0461(10) Uani 1 1 d . . . . .
H64 H 0.670994 0.574542 0.644241 0.055 Uiso 1 1 calc R U . . .
C43 C 0.65847(12) 0.8173(4) 0.44559(18) 0.0554(12) Uani 1 1 d . . . . .
H43 H 0.670360 0.785594 0.432713 0.066 Uiso 1 1 calc R U . . .
C88 C 0.57045(10) 0.2946(4) 0.26964(16) 0.0497(11) Uani 1 1 d . . . . .
H88 H 0.560320 0.342482 0.276556 0.060 Uiso 1 1 calc R U . . .
C72 C 0.61232(12) 0.1615(3) 0.50417(16) 0.0549(13) Uani 1 1 d . . . . .
H72A H 0.620550 0.219477 0.511467 0.082 Uiso 1 1 calc R U . . .
H72B H 0.623525 0.115136 0.519789 0.082 Uiso 1 1 calc R U . . .
H72C H 0.594811 0.160231 0.511056 0.082 Uiso 1 1 calc R U . . .
C45 C 0.61999(11) 0.9143(3) 0.44026(18) 0.0528(12) Uani 1 1 d . . . . .
H45 H 0.605722 0.946630 0.423853 0.063 Uiso 1 1 calc R U . . .
C49 C 0.67764(11) 1.1216(3) 0.57880(18) 0.0529(12) Uani 1 1 d . . . . .
H49 H 0.691473 1.153696 0.570690 0.064 Uiso 1 1 calc R U . . .
C63 C 0.65182(12) 0.4873(4) 0.67521(18) 0.0550(13) Uani 1 1 d . . . . .
H63 H 0.662419 0.437270 0.672322 0.066 Uiso 1 1 calc R U . . .
C52 C 0.63638(12) 1.0270(3) 0.60214(19) 0.0558(13) Uani 1 1 d . . . . .
H52 H 0.622124 0.996353 0.609785 0.067 Uiso 1 1 calc R U . . .
C38 C 0.72440(10) 0.7126(4) 0.54229(19) 0.0579(13) Uani 1 1 d . . . . .
H38A H 0.712898 0.662287 0.531743 0.087 Uiso 1 1 calc R U . . .
H38B H 0.742974 0.693585 0.547918 0.087 Uiso 1 1 calc R U . . .
H38C H 0.721636 0.760050 0.521553 0.087 Uiso 1 1 calc R U . . .
C70 C 0.57419(10) 0.0616(3) 0.34979(17) 0.0487(11) Uani 1 1 d . . . . .
H70A H 0.555583 0.065503 0.351804 0.073 Uiso 1 1 calc R U . . .
H70B H 0.579245 -0.000774 0.348700 0.073 Uiso 1 1 calc R U . . .
H70C H 0.576494 0.091844 0.324558 0.073 Uiso 1 1 calc R U . . .
C86 C 0.51867(10) 0.2109(5) 0.32409(18) 0.0585(13) Uani 1 1 d . . . . .
H86 H 0.524207 0.251044 0.305547 0.070 Uiso 1 1 calc R U . . .
C94 C 0.64325(11) 0.3910(4) 0.31229(18) 0.0602(14) Uani 1 1 d . . . . .
H94 H 0.629750 0.392677 0.287660 0.072 Uiso 1 1 calc R U . . .
C99 C 0.53515(11) 0.7828(4) 0.57079(17) 0.0525(12) Uani 1 1 d . . . . .
H99A H 0.515701 0.776354 0.561310 0.063 Uiso 1 1 calc R U . . .
H99B H 0.539164 0.846819 0.574699 0.063 Uiso 1 1 calc R U . . .
C23 C 0.50529(10) 0.6997(4) 0.3925(2) 0.0614(14) Uani 1 1 d . . . . .
H23A H 0.508708 0.651054 0.374726 0.092 Uiso 1 1 calc R U . . .
H23B H 0.493529 0.743180 0.375718 0.092 Uiso 1 1 calc R U . . .
H23C H 0.496836 0.676278 0.414087 0.092 Uiso 1 1 calc R U . . .
C60 C 0.62080(10) 0.6362(3) 0.68473(15) 0.0460(10) Uani 1 1 d . . . . .
H60 H 0.610404 0.686317 0.688143 0.055 Uiso 1 1 calc R U . . .
C83 C 0.50196(11) 0.0871(4) 0.3771(2) 0.0598(14) Uani 1 1 d . . . . .
H83 H 0.496577 0.045686 0.395294 0.072 Uiso 1 1 calc R U . . .
C90 C 0.57791(13) 0.1812(4) 0.22009(18) 0.0605(14) Uani 1 1 d . . . . .
H90 H 0.572513 0.152016 0.194144 0.073 Uiso 1 1 calc R U . . .
C84 C 0.49174(12) 0.0814(5) 0.3349(2) 0.0719(18) Uani 1 1 d . . . . .
H84 H 0.479641 0.035516 0.324033 0.086 Uiso 1 1 calc R U . . .
C44 C 0.63719(12) 0.8651(4) 0.42085(18) 0.0571(13) Uani 1 1 d . . . . .
H44 H 0.634485 0.864197 0.391488 0.068 Uiso 1 1 calc R U . . .
C89 C 0.56245(12) 0.2519(4) 0.23033(18) 0.0601(14) Uani 1 1 d . . . . .
H89 H 0.546929 0.270732 0.211222 0.072 Uiso 1 1 calc R U . . .
C85 C 0.49932(13) 0.1435(6) 0.3084(2) 0.078(2) Uani 1 1 d . . . . .
H85 H 0.491593 0.141343 0.279607 0.093 Uiso 1 1 calc R U . . .
C91 C 0.60087(13) 0.1541(4) 0.24764(18) 0.0572(13) Uani 1 1 d . . . . .
H91 H 0.611084 0.106682 0.240438 0.069 Uiso 1 1 calc R U . . .
C36 C 0.71026(10) 0.9261(4) 0.66056(19) 0.0547(12) Uani 1 1 d . . . . .
H36A H 0.694336 0.960967 0.649158 0.082 Uiso 1 1 calc R U . . .
H36B H 0.726072 0.961175 0.659596 0.082 Uiso 1 1 calc R U . . .
H36C H 0.710429 0.910230 0.689385 0.082 Uiso 1 1 calc R U . . .
C96 C 0.68923(11) 0.4192(4) 0.3482(2) 0.0653(16) Uani 1 1 d . . . . .
H96 H 0.706635 0.438098 0.347389 0.078 Uiso 1 1 calc R U . . .
C37 C 0.72352(10) 0.5947(4) 0.6216(2) 0.0623(15) Uani 1 1 d . . . . .
H37A H 0.719260 0.571076 0.647031 0.094 Uiso 1 1 calc R U . . .
H37B H 0.742333 0.584634 0.622242 0.094 Uiso 1 1 calc R U . . .
H37C H 0.712672 0.564664 0.597484 0.094 Uiso 1 1 calc R U . . .
C50 C 0.66175(14) 1.1634(3) 0.60271(19) 0.0629(15) Uani 1 1 d . . . . .
H50 H 0.665122 1.223109 0.611220 0.075 Uiso 1 1 calc R U . . .
C71 C 0.65969(10) 0.1722(4) 0.4556(2) 0.0635(16) Uani 1 1 d . . . . .
H71A H 0.669111 0.189954 0.434204 0.095 Uiso 1 1 calc R U . . .
H71B H 0.668015 0.118942 0.469761 0.095 Uiso 1 1 calc R U . . .
H71C H 0.660530 0.220241 0.475806 0.095 Uiso 1 1 calc R U . . .
C15 C 0.54785(12) 0.4619(5) 0.65415(19) 0.0689(17) Uani 1 1 d . . . . .
H15A H 0.558502 0.513572 0.665452 0.103 Uiso 1 1 calc R U . . .
H15B H 0.540154 0.435132 0.675851 0.103 Uiso 1 1 calc R U . . .
H15C H 0.533601 0.480493 0.630985 0.103 Uiso 1 1 calc R U . . .
C9 C 0.75198(11) 0.2470(4) 0.5717(2) 0.0643(15) Uani 1 1 d . . . . .
H9A H 0.741396 0.219359 0.546635 0.096 Uiso 1 1 calc R U . . .
H9B H 0.762589 0.201534 0.589006 0.096 Uiso 1 1 calc R U . . .
H9C H 0.763775 0.291549 0.563879 0.096 Uiso 1 1 calc R U . . .
C51 C 0.64129(15) 1.1176(4) 0.6138(2) 0.0651(16) Uani 1 1 d . . . . .
H51 H 0.630344 1.146537 0.629323 0.078 Uiso 1 1 calc R U . . .
C95 C 0.66905(13) 0.4204(5) 0.3116(2) 0.0739(19) Uani 1 1 d . . . . .
H95 H 0.672893 0.441122 0.286459 0.089 Uiso 1 1 calc R U . . .
C22 C 0.53343(12) 0.8402(4) 0.4064(2) 0.0657(16) Uani 1 1 d . . . . .
H22A H 0.539485 0.868696 0.433523 0.099 Uiso 1 1 calc R U . . .
H22B H 0.516171 0.864672 0.392736 0.099 Uiso 1 1 calc R U . . .
H22C H 0.546325 0.851255 0.389237 0.099 Uiso 1 1 calc R U . . .
C29 C 0.71729(12) 0.6610(6) 0.3687(2) 0.082(2) Uani 1 1 d . . . . .
H29A H 0.722637 0.705759 0.390412 0.123 Uiso 1 1 calc R U . . .
H29B H 0.722510 0.680496 0.343324 0.123 Uiso 1 1 calc R U . . .
H29C H 0.726001 0.604636 0.377937 0.123 Uiso 1 1 calc R U . . .
C103 C 0.56723(15) 0.6690(5) 0.2890(2) 0.081(2) Uani 1 1 d . . . . .
H10A H 0.563114 0.725279 0.273502 0.097 Uiso 1 1 calc R U . . .
H10B H 0.551269 0.630929 0.282254 0.097 Uiso 1 1 calc R U . . .
C16 C 0.56709(13) 0.3054(5) 0.6567(2) 0.0750(19) Uani 1 1 d . . . . .
H16A H 0.560086 0.262742 0.634693 0.112 Uiso 1 1 calc R U . . .
H16B H 0.556853 0.301518 0.678402 0.112 Uiso 1 1 calc R U . . .
H16C H 0.585739 0.291787 0.668710 0.112 Uiso 1 1 calc R U . . .
C30 C 0.67163(13) 0.6709(6) 0.31874(19) 0.082(2) Uani 1 1 d . . . . .
H30A H 0.662696 0.617297 0.306014 0.123 Uiso 1 1 calc R U . . .
H30B H 0.683032 0.694492 0.301168 0.123 Uiso 1 1 calc R U . . .
H30C H 0.658332 0.715442 0.321595 0.123 Uiso 1 1 calc R U . . .
C8 C 0.74199(15) 0.2906(6) 0.6402(2) 0.092(3) Uani 1 1 d . . . . .
H8A H 0.750610 0.347085 0.649453 0.137 Uiso 1 1 calc R U . . .
H8B H 0.754406 0.241857 0.649475 0.137 Uiso 1 1 calc R U . . .
H8C H 0.726275 0.283245 0.651918 0.137 Uiso 1 1 calc R U . . .
C56 C 0.6801(3) 0.9227(15) 0.7648(6) 0.070(6) Uani 0.51(5) 1 d G . P A 1
H56 H 0.686886 0.955941 0.789166 0.084 Uiso 0.51(5) 1 calc R U P A 1
C57 C 0.6853(2) 0.8305(16) 0.7638(5) 0.065(5) Uani 0.51(5) 1 d G . P A 1
H57 H 0.695630 0.802100 0.787593 0.079 Uiso 0.51(5) 1 calc R U P A 1
C58 C 0.6752(3) 0.7808(12) 0.7274(4) 0.046(4) Uani 0.51(5) 1 d G . P A 1
H58 H 0.678659 0.719137 0.726734 0.056 Uiso 0.51(5) 1 calc R U P A 1
C53 C 0.6597(3) 0.8233(10) 0.6918(4) 0.037(3) Uani 0.51(5) 1 d G . P A 1
C54 C 0.6545(3) 0.9154(10) 0.6928(6) 0.046(3) Uani 0.51(5) 1 d G . P A 1
H54 H 0.644198 0.943855 0.669018 0.055 Uiso 0.51(5) 1 calc R U P A 1
C55 C 0.6647(4) 0.9652(11) 0.7292(6) 0.063(5) Uani 0.51(5) 1 d G . P A 1
H55 H 0.661169 1.026819 0.729877 0.075 Uiso 0.51(5) 1 calc R U P A 1
P6 P 0.72647(7) 0.4714(4) 0.74372(10) 0.1132(19) Uani 0.5 1 d D U P B 1
F12 F 0.6989(2) 0.4482(8) 0.7576(3) 0.130(4) Uani 0.5 1 d D U P B 1
F8 F 0.71554(15) 0.4241(10) 0.6997(2) 0.128(4) Uani 0.5 1 d D U P B 1
F11 F 0.75437(17) 0.4896(9) 0.7327(4) 0.143(4) Uani 0.5 1 d D U P B 1
F10 F 0.7360(2) 0.5271(8) 0.7866(2) 0.134(4) Uani 0.5 1 d D U P B 1
F9 F 0.71362(17) 0.5665(8) 0.7231(3) 0.130(4) Uani 0.5 1 d D U P B 1
F7 F 0.73671(17) 0.3617(8) 0.7604(3) 0.142(4) Uani 0.5 1 d D U P B 1
P7 P 0.500000 0.49223(17) 0.250000 0.0793(7) Uani 1 2 d DS TU P . .
F13 F 0.53110(19) 0.4934(13) 0.2645(6) 0.098(5) Uani 0.5 1 d D U P . .
F18 F 0.49702(16) 0.4582(7) 0.2992(2) 0.081(2) Uani 0.5 1 d D U P . .
F15 F 0.46636(18) 0.4877(11) 0.2420(6) 0.081(4) Uani 0.5 1 d D U P . .
F17 F 0.49616(19) 0.5191(8) 0.2043(3) 0.096(3) Uani 0.5 1 d D U P . .
F16 F 0.49529(16) 0.5919(5) 0.2701(3) 0.095(3) Uani 0.5 1 d D U P . .
F14 F 0.4979(3) 0.3874(5) 0.2395(4) 0.090(4) Uani 0.5 1 d D U P . .
P8 P 0.55894(8) 0.0618(3) 0.59615(16) 0.0922(15) Uani 0.503(5) 1 d D U P C 1
F22 F 0.54005(15) 0.0927(5) 0.6304(3) 0.108(3) Uani 0.503(5) 1 d D U P C 1
F21 F 0.53284(19) 0.0214(9) 0.5638(4) 0.120(4) Uani 0.503(5) 1 d D U P C 1
F20 F 0.5773(2) 0.0292(8) 0.5645(4) 0.113(3) Uani 0.503(5) 1 d D U P C 1
F19 F 0.58353(16) 0.1096(6) 0.6262(3) 0.096(3) Uani 0.503(5) 1 d D U P C 1
F23 F 0.5541(3) 0.1560(6) 0.5706(4) 0.126(4) Uani 0.503(5) 1 d D U P C 1
F24 F 0.5645(2) -0.0296(5) 0.6246(3) 0.106(3) Uani 0.503(5) 1 d D U P C 1
P8A P 0.54770(8) 0.0567(3) 0.54623(15) 0.0888(15) Uani 0.497(5) 1 d D U P C 2
F22A F 0.52673(17) -0.0225(5) 0.5303(3) 0.114(4) Uani 0.497(5) 1 d D U P C 2
F21A F 0.5612(2) -0.0052(5) 0.5856(3) 0.123(4) Uani 0.497(5) 1 d D U P C 2
F19A F 0.56906(17) 0.1332(5) 0.5626(3) 0.124(4) Uani 0.497(5) 1 d D U P C 2
F20A F 0.5352(2) 0.1132(7) 0.5059(3) 0.192(7) Uani 0.497(5) 1 d D U P C 2
F23A F 0.5682(2) 0.0122(6) 0.5211(4) 0.157(6) Uani 0.497(5) 1 d D U P C 2
F24A F 0.52790(18) 0.0991(6) 0.5716(4) 0.161(6) Uani 0.497(5) 1 d D U P C 2
Cl8 Cl 0.69097(11) 1.1104(3) 0.37264(12) 0.1055(16) Uani 0.5 1 d D U P . .
Cl7 Cl 0.68924(11) 0.9118(3) 0.36083(13) 0.1008(14) Uani 0.5 1 d D U P . .
C102 C 0.6874(3) 1.0031(5) 0.3945(3) 0.078(3) Uani 0.5 1 d D U P . .
H10C H 0.701400 0.996046 0.420075 0.093 Uiso 0.5 1 calc R U P . .
H10D H 0.670052 1.000894 0.402703 0.093 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.78003(10) 0.6419(5) 0.71992(18) 0.0947(19) Uani 0.33 1 d D U P D 2
Cl4 Cl 0.73635(14) 0.6076(6) 0.7670(3) 0.114(2) Uani 0.33 1 d D U P D 2
C100 C 0.7670(3) 0.6664(14) 0.7649(5) 0.085(6) Uani 0.33 1 d D U P D 2
H10E H 0.763685 0.730911 0.765640 0.102 Uiso 0.33 1 calc R U P D 2
H10F H 0.780646 0.651293 0.790045 0.102 Uiso 0.33 1 calc R U P D 2
C56A C 0.6830(3) 0.884(2) 0.7789(8) 0.105(9) Uani 0.49(5) 1 d G . P A 2
H56A H 0.690130 0.910650 0.804979 0.126 Uiso 0.49(5) 1 calc R U P A 2
C57A C 0.6854(3) 0.791(2) 0.7736(6) 0.080(6) Uani 0.49(5) 1 d G . P A 2
H57A H 0.694060 0.755848 0.796267 0.096 Uiso 0.49(5) 1 calc R U P A 2
C58A C 0.6747(3) 0.7517(16) 0.7346(6) 0.060(5) Uani 0.49(5) 1 d G . P A 2
H58A H 0.676290 0.689675 0.731121 0.072 Uiso 0.49(5) 1 calc R U P A 2
C53A C 0.6617(4) 0.8048(12) 0.7008(6) 0.043(4) Uani 0.49(5) 1 d G . P A 2
C54A C 0.6594(4) 0.8976(12) 0.7060(8) 0.051(4) Uani 0.49(5) 1 d G . P A 2
H54A H 0.650662 0.933103 0.683397 0.062 Uiso 0.49(5) 1 calc R U P A 2
C55A C 0.6700(4) 0.9372(17) 0.7451(9) 0.075(7) Uani 0.49(5) 1 d G . P A 2
H55A H 0.668431 0.999278 0.748543 0.090 Uiso 0.49(5) 1 calc R U P A 2
Cl6 Cl 0.5231(2) 0.1527(5) 0.5248(3) 0.097(3) Uani 0.25 1 d D U P C -1
Cl5 Cl 0.5520(2) -0.0141(6) 0.5107(4) 0.106(3) Uani 0.25 1 d D U P C -1
C101 C 0.5247(6) 0.0337(9) 0.5292(12) 0.090(7) Uani 0.25 1 d D U P C -1
H10G H 0.507841 0.008313 0.513172 0.108 Uiso 0.25 1 calc R U P C -1
H10H H 0.526304 0.017030 0.558659 0.108 Uiso 0.25 1 calc R U P C -1


_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 N5 2.108(3) . ?
Ru1 N6 2.117(3) . ?
Ru1 N3 2.110(3) . ?
Ru1 N4 2.112(3) . ?
Ru1 C1 2.000(4) . ?
Ru1 C2 2.067(4) . ?
Fe2 P4 2.2053(12) . ?
Fe2 P3 2.2093(13) . ?
Fe2 N2 1.942(4) . ?
Fe2 C69 2.096(5) . ?
Fe2 C68 2.136(5) . ?
Fe2 C65 2.090(4) . ?
Fe2 C66 2.091(4) . ?
Fe2 C67 2.141(4) . ?
Fe1 P2 2.2678(13) . ?
Fe1 P1 2.2569(12) . ?
Fe1 N1 1.913(4) . ?
Fe1 C35 2.114(4) . ?
Fe1 C34 2.199(4) . ?
Fe1 C31 2.105(4) . ?
Fe1 C32 2.100(5) . ?
Fe1 C33 2.182(4) . ?
P4 C75 1.830(4) . ?
P4 C81 1.838(5) . ?
P4 C73 1.844(5) . ?
P3 C87 1.836(5) . ?
P3 C93 1.831(5) . ?
P3 C74 1.832(4) . ?
P2 C59 1.824(5) . ?
P2 C40 1.845(5) . ?
P2 C53 1.772(8) . ?
P2 C53A 1.895(13) . ?
P1 C41 1.812(5) . ?
P1 C47 1.811(4) . ?
P1 C39 1.832(4) . ?
Cl2 C99 1.765(6) . ?
Cl1 C99 1.753(5) . ?
Cl10 C103 1.749(7) . ?
P5 F5 1.620(4) . ?
P5 F1 1.537(5) . ?
P5 F2 1.605(5) . ?
P5 F6 1.602(4) . ?
P5 F3 1.588(4) . ?
P5 F4 1.468(6) . ?
Cl9 C103 1.708(8) . ?
N5 C21 1.354(5) . ?
N5 C17 1.344(5) . ?
N6 C28 1.352(6) . ?
N6 C24 1.349(5) . ?
N3 C3 1.344(6) . ?
N3 C7 1.352(5) . ?
N2 C2 1.148(5) . ?
N4 C14 1.344(6) . ?
N4 C10 1.347(5) . ?
N1 C1 1.172(5) . ?
N9 C19 1.346(6) . ?
N9 C23 1.463(7) . ?
N9 C22 1.456(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.375(6) . ?
N7 C5 1.364(6) . ?
N7 C9 1.449(7) . ?
N7 C8 1.421(8) . ?
C80 H80 0.9300 . ?
C80 C75 1.396(6) . ?
C80 C79 1.386(6) . ?
C75 C76 1.396(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.414(7) . ?
C28 H28 0.9300 . ?
C28 C27 1.366(6) . ?
N10 C26 1.355(6) . ?
N10 C29 1.460(7) . ?
N10 C30 1.450(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(6) . ?
C6 C5 1.404(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.378(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(6) . ?
C41 C42 1.392(7) . ?
C41 C46 1.403(7) . ?
C79 H79 0.9300 . ?
C79 C78 1.393(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.370(6) . ?
C18 C19 1.407(6) . ?
C47 C48 1.398(6) . ?
C47 C52 1.379(7) . ?
C17 H17 0.9300 . ?
N8 C12 1.368(6) . ?
N8 C15 1.452(8) . ?
N8 C16 1.451(9) . ?
C7 H7 0.9300 . ?
C76 H76 0.9300 . ?
C76 C77 1.383(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.414(6) . ?
C69 H69 0.9300 . ?
C69 C68 1.420(6) . ?
C69 C65 1.433(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.392(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.409(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.523(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.367(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.407(7) . ?
C35 C31 1.422(7) . ?
C87 C92 1.397(7) . ?
C87 C88 1.384(7) . ?
C34 C33 1.424(7) . ?
C34 C38 1.488(7) . ?
C78 H78 0.9300 . ?
C78 C77 1.378(7) . ?
C68 C67 1.428(7) . ?
C68 C72 1.491(7) . ?
C65 C66 1.433(6) . ?
C65 C70 1.492(6) . ?
C31 C32 1.436(7) . ?
C31 C36 1.489(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.400(6) . ?
C26 C25 1.408(7) . ?
C59 C64 1.370(7) . ?
C59 C60 1.403(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C81 C82 1.401(7) . ?
C81 C86 1.381(7) . ?
C77 H77 0.9300 . ?
C97 H97 0.9300 . ?
C97 C98 1.390(7) . ?
C97 C96 1.390(9) . ?
C12 C11 1.391(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.406(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.371(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.401(7) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.550(6) . ?
C98 H98 0.9300 . ?
C98 C93 1.397(7) . ?
C33 C37 1.483(7) . ?
C82 H82 0.9300 . ?
C82 C83 1.386(7) . ?
C92 H92 0.9300 . ?
C92 C91 1.385(7) . ?
C25 H25 0.9300 . ?
C11 H11 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.382(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.366(8) . ?
C61 C60 1.386(7) . ?
C93 C94 1.396(7) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C67 C71 1.507(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.390(8) . ?
C64 H64 0.9300 . ?
C64 C63 1.380(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(8) . ?
C88 H88 0.9300 . ?
C88 C89 1.398(7) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C44 1.385(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.378(9) . ?
C63 H63 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.399(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C86 H86 0.9300 . ?
C86 C85 1.411(9) . ?
C94 H94 0.9300 . ?
C94 C95 1.381(7) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C60 H60 0.9300 . ?
C83 H83 0.9300 . ?
C83 C84 1.354(9) . ?
C90 H90 0.9300 . ?
C90 C89 1.389(9) . ?
C90 C91 1.362(9) . ?
C84 H84 0.9300 . ?
C84 C85 1.368(11) . ?
C44 H44 0.9300 . ?
C89 H89 0.9300 . ?
C85 H85 0.9300 . ?
C91 H91 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C96 H96 0.9300 . ?
C96 C95 1.384(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C50 H50 0.9300 . ?
C50 C51 1.350(9) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C51 H51 0.9300 . ?
C95 H95 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C103 H10A 0.9700 . ?
C103 H10B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C56 H56 0.9300 . ?
C56 C57 1.3900 . ?
C56 C55 1.3900 . ?
C57 H57 0.9300 . ?
C57 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C55 1.3900 . ?
C55 H55 0.9300 . ?
P6 F12 1.594(9) . ?
P6 F8 1.575(8) . ?
P6 F11 1.555(9) . ?
P6 F10 1.596(9) . ?
P6 F9 1.630(9) . ?
P6 F7 1.751(10) . ?
P7 F13 1.542(10) . ?
P7 F13 1.542(10) 2_655 ?
P7 F18 1.706(8) . ?
P7 F18 1.706(8) 2_655 ?
P7 F15 1.667(9) 2_655 ?
P7 F15 1.667(9) . ?
P7 F17 1.502(8) 2_655 ?
P7 F17 1.502(8) . ?
P7 F16 1.649(7) . ?
P7 F16 1.649(7) 2_655 ?
P7 F14 1.585(7) . ?
P7 F14 1.585(7) 2_655 ?
F13 F15 0.28(3) 2_655 ?
F18 F17 0.979(12) 2_655 ?
F18 F14 1.695(16) 2_655 ?
F17 F16 1.370(14) 2_655 ?
F16 F16 1.48(2) 2_655 ?
F14 F14 0.66(2) 2_655 ?
P8 F22 1.678(9) . ?
P8 F21 1.610(10) . ?
P8 F20 1.599(10) . ?
P8 F19 1.570(9) . ?
P8 F23 1.611(9) . ?
P8 F24 1.624(8) . ?
F21 C101 1.12(4) . ?
F20 Cl5 2.027(17) . ?
F23 Cl6 1.909(17) . ?
P8A F22A 1.589(6) . ?
P8A F21A 1.597(6) . ?
P8A F19A 1.574(6) . ?
P8A F20A 1.562(6) . ?
P8A F23A 1.595(6) . ?
P8A F24A 1.559(6) . ?
Cl8 C102 1.764(8) . ?
Cl7 C102 1.752(8) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
Cl3 C100 1.762(9) . ?
Cl4 C100 1.794(9) . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C56A H56A 0.9300 . ?
C56A C57A 1.3900 . ?
C56A C55A 1.3900 . ?
C57A H57A 0.9300 . ?
C57A C58A 1.3900 . ?
C58A H58A 0.9300 . ?
C58A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9300 . ?
C54A C55A 1.3900 . ?
C55A H55A 0.9300 . ?
Cl6 C101 1.766(10) . ?
Cl5 C101 1.771(10) . ?
C101 H10G 0.9700 . ?
C101 H10H 0.9700 . ?

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
N5 Ru1 N6 88.24(13) . . ?
N5 Ru1 N3 178.82(13) . . ?
N5 Ru1 N4 88.49(13) . . ?
N3 Ru1 N6 92.83(13) . . ?
N3 Ru1 N4 90.43(13) . . ?
N4 Ru1 N6 176.69(13) . . ?
C1 Ru1 N5 93.33(14) . . ?
C1 Ru1 N6 90.57(15) . . ?
C1 Ru1 N3 87.17(14) . . ?
C1 Ru1 N4 90.18(15) . . ?
C1 Ru1 C2 175.75(15) . . ?
C2 Ru1 N5 90.58(14) . . ?
C2 Ru1 N6 87.88(15) . . ?
C2 Ru1 N3 88.95(14) . . ?
C2 Ru1 N4 91.59(15) . . ?
P4 Fe2 P3 85.22(4) . . ?
N2 Fe2 P4 90.02(10) . . ?
N2 Fe2 P3 91.11(11) . . ?
N2 Fe2 C69 124.00(17) . . ?
N2 Fe2 C68 92.92(16) . . ?
N2 Fe2 C65 159.71(17) . . ?
N2 Fe2 C66 130.03(16) . . ?
N2 Fe2 C67 96.25(16) . . ?
C69 Fe2 P4 93.58(12) . . ?
C69 Fe2 P3 144.89(13) . . ?
C69 Fe2 C68 39.19(18) . . ?
C69 Fe2 C67 65.54(18) . . ?
C68 Fe2 P4 119.91(14) . . ?
C68 Fe2 P3 154.51(14) . . ?
C68 Fe2 C67 39.00(19) . . ?
C65 Fe2 P4 102.13(13) . . ?
C65 Fe2 P3 105.90(14) . . ?
C65 Fe2 C69 40.04(18) . . ?
C65 Fe2 C68 66.97(18) . . ?
C65 Fe2 C66 40.09(17) . . ?
C65 Fe2 C67 66.69(17) . . ?
C66 Fe2 P4 139.96(14) . . ?
C66 Fe2 P3 93.08(15) . . ?
C66 Fe2 C69 65.82(18) . . ?
C66 Fe2 C68 65.37(19) . . ?
C66 Fe2 C67 38.63(19) . . ?
C67 Fe2 P4 158.07(15) . . ?
C67 Fe2 P3 115.53(15) . . ?
P1 Fe1 P2 83.93(5) . . ?
N1 Fe1 P2 93.52(11) . . ?
N1 Fe1 P1 89.20(11) . . ?
N1 Fe1 C35 127.51(17) . . ?
N1 Fe1 C34 96.95(16) . . ?
N1 Fe1 C31 161.53(16) . . ?
N1 Fe1 C32 129.54(17) . . ?
N1 Fe1 C33 97.83(16) . . ?
C35 Fe1 P2 138.88(14) . . ?
C35 Fe1 P1 93.00(13) . . ?
C35 Fe1 C34 38.01(17) . . ?
C35 Fe1 C33 64.04(17) . . ?
C34 Fe1 P2 155.71(15) . . ?
C34 Fe1 P1 117.97(14) . . ?
C31 Fe1 P2 101.39(14) . . ?
C31 Fe1 P1 103.04(13) . . ?
C31 Fe1 C35 39.38(19) . . ?
C31 Fe1 C34 65.17(18) . . ?
C31 Fe1 C33 65.46(18) . . ?
C32 Fe1 P2 92.28(15) . . ?
C32 Fe1 P1 141.26(14) . . ?
C32 Fe1 C35 65.24(19) . . ?
C32 Fe1 C34 64.2(2) . . ?
C32 Fe1 C31 39.92(19) . . ?
C32 Fe1 C33 38.3(2) . . ?
C33 Fe1 P2 118.88(15) . . ?
C33 Fe1 P1 155.39(14) . . ?
C33 Fe1 C34 37.93(19) . . ?
C75 P4 Fe2 120.26(14) . . ?
C75 P4 C81 97.86(19) . . ?
C75 P4 C73 103.0(2) . . ?
C81 P4 Fe2 116.59(15) . . ?
C81 P4 C73 106.7(2) . . ?
C73 P4 Fe2 110.64(15) . . ?
C87 P3 Fe2 119.75(15) . . ?
C93 P3 Fe2 119.11(17) . . ?
C93 P3 C87 101.0(2) . . ?
C93 P3 C74 104.7(2) . . ?
C74 P3 Fe2 105.95(15) . . ?
C74 P3 C87 104.7(2) . . ?
C59 P2 Fe1 116.64(15) . . ?
C59 P2 C40 104.8(2) . . ?
C59 P2 C53A 95.7(7) . . ?
C40 P2 Fe1 110.07(17) . . ?
C40 P2 C53A 109.5(7) . . ?
C53 P2 Fe1 115.0(6) . . ?
C53 P2 C59 106.8(6) . . ?
C53 P2 C40 102.1(6) . . ?
C53A P2 Fe1 118.6(6) . . ?
C41 P1 Fe1 115.52(15) . . ?
C41 P1 C39 104.4(2) . . ?
C47 P1 Fe1 120.78(15) . . ?
C47 P1 C41 102.6(2) . . ?
C47 P1 C39 106.5(2) . . ?
C39 P1 Fe1 105.74(15) . . ?
F1 P5 F5 89.0(2) . . ?
F1 P5 F2 91.7(3) . . ?
F1 P5 F6 90.3(2) . . ?
F1 P5 F3 177.8(3) . . ?
F2 P5 F5 90.2(2) . . ?
F6 P5 F5 178.0(3) . . ?
F6 P5 F2 88.0(2) . . ?
F3 P5 F5 88.9(2) . . ?
F3 P5 F2 88.9(3) . . ?
F3 P5 F6 91.8(2) . . ?
F4 P5 F5 86.5(4) . . ?
F4 P5 F1 91.4(3) . . ?
F4 P5 F2 175.4(3) . . ?
F4 P5 F6 95.4(4) . . ?
F4 P5 F3 87.9(3) . . ?
C21 N5 Ru1 122.1(3) . . ?
C17 N5 Ru1 122.8(3) . . ?
C17 N5 C21 115.0(3) . . ?
C28 N6 Ru1 121.4(3) . . ?
C24 N6 Ru1 123.2(3) . . ?
C24 N6 C28 115.4(4) . . ?
C3 N3 Ru1 120.9(3) . . ?
C3 N3 C7 115.6(4) . . ?
C7 N3 Ru1 123.5(3) . . ?
C2 N2 Fe2 179.3(4) . . ?
C14 N4 Ru1 123.6(3) . . ?
C14 N4 C10 115.4(4) . . ?
C10 N4 Ru1 120.9(3) . . ?
C1 N1 Fe1 177.9(3) . . ?
C19 N9 C23 120.7(4) . . ?
C19 N9 C22 121.0(4) . . ?
C22 N9 C23 118.1(4) . . ?
N5 C21 H21 117.7 . . ?
N5 C21 C20 124.6(4) . . ?
C20 C21 H21 117.7 . . ?
N1 C1 Ru1 175.0(3) . . ?
C5 N7 C9 121.0(5) . . ?
C5 N7 C8 120.5(5) . . ?
C8 N7 C9 118.3(5) . . ?
N2 C2 Ru1 176.8(3) . . ?
C75 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C75 120.3(4) . . ?
C80 C75 P4 118.8(3) . . ?
C76 C75 P4 121.9(3) . . ?
C76 C75 C80 119.1(4) . . ?
N3 C3 H3 117.8 . . ?
N3 C3 C4 124.5(4) . . ?
C4 C3 H3 117.8 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
N6 C28 H28 117.8 . . ?
N6 C28 C27 124.4(4) . . ?
C27 C28 H28 117.8 . . ?
C26 N10 C29 120.2(5) . . ?
C26 N10 C30 119.9(4) . . ?
C30 N10 C29 119.9(5) . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
N4 C14 H14 117.6 . . ?
N4 C14 C13 124.8(4) . . ?
C13 C14 H14 117.6 . . ?
N6 C24 H24 117.9 . . ?
N6 C24 C25 124.2(4) . . ?
C25 C24 H24 117.9 . . ?
C42 C41 P1 121.8(4) . . ?
C42 C41 C46 118.7(5) . . ?
C46 C41 P1 119.5(4) . . ?
C80 C79 H79 120.2 . . ?
C80 C79 C78 119.6(4) . . ?
C78 C79 H79 120.2 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C48 C47 P1 118.1(4) . . ?
C52 C47 P1 123.3(4) . . ?
C52 C47 C48 118.6(4) . . ?
N5 C17 C18 124.7(4) . . ?
N5 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
C12 N8 C15 119.9(5) . . ?
C12 N8 C16 120.8(5) . . ?
C16 N8 C15 119.3(5) . . ?
N3 C7 C6 124.4(4) . . ?
N3 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.6(4) . . ?
C77 C76 H76 119.7 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
Fe2 C69 H69 124.7 . . ?
C68 C69 Fe2 71.9(3) . . ?
C68 C69 H69 125.2 . . ?
C68 C69 C65 109.6(4) . . ?
C65 C69 Fe2 69.7(3) . . ?
C65 C69 H69 125.2 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 119.9(5) . . ?
C49 C48 H48 120.0 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
P1 C39 H39A 109.4 . . ?
P1 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 P1 111.1(3) . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
N4 C10 H10 118.1 . . ?
N4 C10 C11 123.9(4) . . ?
C11 C10 H10 118.1 . . ?
N9 C19 C18 122.1(4) . . ?
N9 C19 C20 122.9(4) . . ?
C18 C19 C20 115.1(4) . . ?
Fe1 C35 H35 122.4 . . ?
C34 C35 Fe1 74.3(2) . . ?
C34 C35 H35 124.9 . . ?
C34 C35 C31 110.2(4) . . ?
C31 C35 Fe1 70.0(2) . . ?
C31 C35 H35 124.9 . . ?
C92 C87 P3 119.6(4) . . ?
C88 C87 P3 121.7(4) . . ?
C88 C87 C92 118.7(5) . . ?
N7 C5 C4 121.1(5) . . ?
N7 C5 C6 123.0(4) . . ?
C6 C5 C4 116.0(4) . . ?
C35 C34 Fe1 67.7(2) . . ?
C35 C34 C33 107.2(4) . . ?
C35 C34 C38 127.4(5) . . ?
C33 C34 Fe1 70.4(3) . . ?
C33 C34 C38 125.1(5) . . ?
C38 C34 Fe1 131.3(3) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 C79 120.5(4) . . ?
C77 C78 H78 119.7 . . ?
C69 C68 Fe2 68.9(3) . . ?
C69 C68 C67 107.3(4) . . ?
C69 C68 C72 127.3(5) . . ?
C67 C68 Fe2 70.7(3) . . ?
C67 C68 C72 125.3(5) . . ?
C72 C68 Fe2 128.1(3) . . ?
C69 C65 Fe2 70.2(2) . . ?
C69 C65 C70 126.8(4) . . ?
C66 C65 Fe2 70.0(2) . . ?
C66 C65 C69 105.1(4) . . ?
C66 C65 C70 126.9(4) . . ?
C70 C65 Fe2 133.4(3) . . ?
C35 C31 Fe1 70.6(2) . . ?
C35 C31 C32 105.3(4) . . ?
C35 C31 C36 127.0(5) . . ?
C32 C31 Fe1 69.9(3) . . ?
C32 C31 C36 126.7(5) . . ?
C36 C31 Fe1 132.6(3) . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C26 120.3(4) . . ?
C26 C27 H27 119.8 . . ?
N10 C26 C27 122.5(5) . . ?
N10 C26 C25 121.8(4) . . ?
C27 C26 C25 115.7(4) . . ?
C64 C59 P2 121.8(3) . . ?
C64 C59 C60 119.2(4) . . ?
C60 C59 P2 118.7(4) . . ?
P2 C40 H40A 109.3 . . ?
P2 C40 H40B 109.3 . . ?
C39 C40 P2 111.6(3) . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C82 C81 P4 117.2(4) . . ?
C86 C81 P4 124.9(4) . . ?
C86 C81 C82 117.8(5) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 C76 119.9(5) . . ?
C78 C77 H77 120.1 . . ?
C98 C97 H97 120.2 . . ?
C98 C97 C96 119.7(5) . . ?
C96 C97 H97 120.2 . . ?
N8 C12 C13 121.4(5) . . ?
N8 C12 C11 122.7(5) . . ?
C11 C12 C13 115.8(4) . . ?
Fe1 C32 H32 122.1 . . ?
C31 C32 Fe1 70.2(3) . . ?
C31 C32 H32 125.3 . . ?
C33 C32 Fe1 74.0(3) . . ?
C33 C32 C31 109.4(5) . . ?
C33 C32 H32 125.3 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 H42 119.7 . . ?
Fe2 C66 H66 124.2 . . ?
C65 C66 Fe2 69.9(2) . . ?
C65 C66 H66 124.8 . . ?
C67 C66 Fe2 72.6(3) . . ?
C67 C66 C65 110.3(4) . . ?
C67 C66 H66 124.8 . . ?
P4 C73 H73A 109.5 . . ?
P4 C73 H73B 109.5 . . ?
H73A C73 H73B 108.1 . . ?
C74 C73 P4 110.8(3) . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C97 C98 H98 119.8 . . ?
C97 C98 C93 120.3(5) . . ?
C93 C98 H98 119.8 . . ?
C34 C33 Fe1 71.7(3) . . ?
C34 C33 C37 124.1(5) . . ?
C32 C33 Fe1 67.7(3) . . ?
C32 C33 C34 107.9(4) . . ?
C32 C33 C37 128.0(5) . . ?
C37 C33 Fe1 128.6(3) . . ?
C81 C82 H82 119.4 . . ?
C83 C82 C81 121.3(5) . . ?
C83 C82 H82 119.4 . . ?
C87 C92 H92 119.7 . . ?
C91 C92 C87 120.6(5) . . ?
C91 C92 H92 119.7 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.2(5) . . ?
C45 C46 H46 119.9 . . ?
C62 C61 H61 119.6 . . ?
C62 C61 C60 120.7(5) . . ?
C60 C61 H61 119.6 . . ?
C98 C93 P3 119.7(4) . . ?
C94 C93 P3 121.0(4) . . ?
C94 C93 C98 119.3(4) . . ?
P3 C74 H74A 109.6 . . ?
P3 C74 H74B 109.6 . . ?
C73 C74 P3 110.4(3) . . ?
C73 C74 H74A 109.6 . . ?
C73 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
C68 C67 Fe2 70.3(2) . . ?
C68 C67 C71 124.5(5) . . ?
C66 C67 Fe2 68.8(2) . . ?
C66 C67 C68 107.7(4) . . ?
C66 C67 C71 127.5(5) . . ?
C71 C67 Fe2 131.2(3) . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.5(5) . . ?
C63 C62 H62 120.2 . . ?
C59 C64 H64 119.6 . . ?
C59 C64 C63 120.7(4) . . ?
C63 C64 H64 119.6 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(5) . . ?
C44 C43 H43 119.7 . . ?
C87 C88 H88 119.8 . . ?
C87 C88 C89 120.4(5) . . ?
C89 C88 H88 119.8 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C46 C45 H45 119.8 . . ?
C46 C45 C44 120.3(5) . . ?
C44 C45 H45 119.8 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.3(5) . . ?
C50 C49 H49 119.8 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.2(5) . . ?
C64 C63 H63 119.9 . . ?
C47 C52 H52 119.8 . . ?
C47 C52 C51 120.4(5) . . ?
C51 C52 H52 119.8 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C81 C86 H86 120.2 . . ?
C81 C86 C85 119.7(6) . . ?
C85 C86 H86 120.2 . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120.1(5) . . ?
C95 C94 H94 119.9 . . ?
Cl2 C99 H99A 109.1 . . ?
Cl2 C99 H99B 109.1 . . ?
Cl1 C99 Cl2 112.4(3) . . ?
Cl1 C99 H99A 109.1 . . ?
Cl1 C99 H99B 109.1 . . ?
H99A C99 H99B 107.9 . . ?
N9 C23 H23A 109.5 . . ?
N9 C23 H23B 109.5 . . ?
N9 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.6(5) . . ?
C61 C60 H60 120.2 . . ?
C82 C83 H83 119.7 . . ?
C84 C83 C82 120.6(6) . . ?
C84 C83 H83 119.7 . . ?
C89 C90 H90 119.7 . . ?
C91 C90 H90 119.7 . . ?
C91 C90 C89 120.7(5) . . ?
C83 C84 H84 120.2 . . ?
C83 C84 C85 119.5(6) . . ?
C85 C84 H84 120.2 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(5) . . ?
C45 C44 H44 120.3 . . ?
C88 C89 H89 120.3 . . ?
C90 C89 C88 119.4(6) . . ?
C90 C89 H89 120.3 . . ?
C86 C85 H85 119.4 . . ?
C84 C85 C86 121.1(6) . . ?
C84 C85 H85 119.4 . . ?
C92 C91 H91 120.0 . . ?
C90 C91 C92 120.1(5) . . ?
C90 C91 H91 120.0 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C97 C96 H96 119.9 . . ?
C95 C96 C97 120.1(5) . . ?
C95 C96 H96 119.9 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0(5) . . ?
C51 C50 H50 120.0 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N8 C15 H15A 109.5 . . ?
N8 C15 H15B 109.5 . . ?
N8 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C9 H9A 109.5 . . ?
N7 C9 H9B 109.5 . . ?
N7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C52 C51 H51 119.7 . . ?
C50 C51 C52 120.7(6) . . ?
C50 C51 H51 119.7 . . ?
C94 C95 C96 120.4(6) . . ?
C94 C95 H95 119.8 . . ?
C96 C95 H95 119.8 . . ?
N9 C22 H22A 109.5 . . ?
N9 C22 H22B 109.5 . . ?
N9 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N10 C29 H29A 109.5 . . ?
N10 C29 H29B 109.5 . . ?
N10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl10 C103 H10A 109.2 . . ?
Cl10 C103 H10B 109.2 . . ?
Cl9 C103 Cl10 112.1(4) . . ?
Cl9 C103 H10A 109.2 . . ?
Cl9 C103 H10B 109.2 . . ?
H10A C103 H10B 107.9 . . ?
N8 C16 H16A 109.5 . . ?
N8 C16 H16B 109.5 . . ?
N8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N10 C30 H30A 109.5 . . ?
N10 C30 H30B 109.5 . . ?
N10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
N7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C53 C58 C57 120.0 . . ?
C53 C58 H58 120.0 . . ?
C58 C53 P2 116.5(7) . . ?
C58 C53 C54 120.0 . . ?
C54 C53 P2 123.3(7) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
F12 P6 F10 89.0(6) . . ?
F12 P6 F9 90.3(5) . . ?
F12 P6 F7 86.1(6) . . ?
F8 P6 F12 90.2(5) . . ?
F8 P6 F10 174.9(6) . . ?
F8 P6 F9 89.0(7) . . ?
F8 P6 F7 83.6(6) . . ?
F11 P6 F12 176.0(7) . . ?
F11 P6 F8 91.5(5) . . ?
F11 P6 F10 89.6(6) . . ?
F11 P6 F9 93.3(6) . . ?
F11 P6 F7 90.5(6) . . ?
F10 P6 F9 85.9(6) . . ?
F10 P6 F7 101.4(5) . . ?
F9 P6 F7 171.8(6) . . ?
F13 P7 F13 178.8(15) . 2_655 ?
F13 P7 F18 90.6(8) 2_655 2_655 ?
F13 P7 F18 89.7(8) . 2_655 ?
F13 P7 F18 90.6(8) . . ?
F13 P7 F18 89.7(8) 2_655 . ?
F13 P7 F15 171.3(12) . . ?
F13 P7 F15 9.1(12) 2_655 . ?
F13 P7 F15 171.3(12) 2_655 2_655 ?
F13 P7 F15 9.1(12) . 2_655 ?
F13 P7 F16 95.5(8) . . ?
F13 P7 F16 83.4(8) . 2_655 ?
F13 P7 F16 83.4(8) 2_655 . ?
F13 P7 F16 95.5(8) 2_655 2_655 ?
F13 P7 F14 95.3(8) 2_655 2_655 ?
F13 P7 F14 95.3(8) . . ?
F13 P7 F14 85.9(11) . 2_655 ?
F13 P7 F14 85.9(11) 2_655 . ?
F18 P7 F18 145.7(7) 2_655 . ?
F15 P7 F18 80.7(6) . . ?
F15 P7 F18 98.0(7) 2_655 . ?
F15 P7 F18 80.7(6) 2_655 2_655 ?
F15 P7 F18 98.0(7) . 2_655 ?
F15 P7 F15 175.4(12) . 2_655 ?
F17 P7 F13 101.6(8) 2_655 2_655 ?
F17 P7 F13 78.1(8) . 2_655 ?
F17 P7 F13 101.6(8) . . ?
F17 P7 F13 78.1(8) 2_655 . ?
F17 P7 F18 167.7(5) 2_655 2_655 ?
F17 P7 F18 167.7(5) . . ?
F17 P7 F18 34.8(5) 2_655 . ?
F17 P7 F18 34.8(5) . 2_655 ?
F17 P7 F15 94.1(7) 2_655 . ?
F17 P7 F15 94.1(7) . 2_655 ?
F17 P7 F15 87.1(7) . . ?
F17 P7 F15 87.1(7) 2_655 2_655 ?
F17 P7 F17 149.3(10) 2_655 . ?
F17 P7 F16 98.8(7) . . ?
F17 P7 F16 51.3(5) 2_655 . ?
F17 P7 F16 98.8(7) 2_655 2_655 ?
F17 P7 F16 51.3(5) . 2_655 ?
F17 P7 F14 93.5(6) 2_655 2_655 ?
F17 P7 F14 117.2(7) . 2_655 ?
F17 P7 F14 93.5(6) . . ?
F17 P7 F14 117.2(7) 2_655 . ?
F16 P7 F18 81.2(5) . . ?
F16 P7 F18 81.2(5) 2_655 2_655 ?
F16 P7 F18 132.9(5) 2_655 . ?
F16 P7 F18 132.9(5) . 2_655 ?
F16 P7 F15 101.9(6) 2_655 . ?
F16 P7 F15 82.3(7) . . ?
F16 P7 F15 101.9(6) . 2_655 ?
F16 P7 F15 82.3(7) 2_655 2_655 ?
F16 P7 F16 53.2(7) . 2_655 ?
F14 P7 F18 61.9(6) 2_655 . ?
F14 P7 F18 61.9(6) . 2_655 ?
F14 P7 F18 84.0(6) . . ?
F14 P7 F18 84.0(6) 2_655 2_655 ?
F14 P7 F15 90.7(9) 2_655 . ?
F14 P7 F15 84.8(7) . . ?
F14 P7 F15 90.7(9) . 2_655 ?
F14 P7 F15 84.8(7) 2_655 2_655 ?
F14 P7 F16 161.7(7) 2_655 2_655 ?
F14 P7 F16 143.0(6) . 2_655 ?
F14 P7 F16 161.7(7) . . ?
F14 P7 F16 143.0(6) 2_655 . ?
F14 P7 F14 24.2(8) . 2_655 ?
F15 F13 P7 112(5) 2_655 . ?
F17 F18 P7 61.1(7) 2_655 . ?
F17 F18 F14 111.6(10) 2_655 2_655 ?
F14 F18 P7 55.5(4) 2_655 . ?
F13 F15 P7 59(4) 2_655 . ?
F18 F17 P7 84.1(8) 2_655 . ?
F18 F17 F16 136.0(10) 2_655 2_655 ?
F16 F17 P7 69.9(6) 2_655 . ?
F17 F16 P7 58.8(4) 2_655 . ?
F17 F16 F16 114.3(6) 2_655 2_655 ?
F16 F16 P7 63.4(4) 2_655 . ?
P7 F14 F18 62.6(5) . 2_655 ?
F14 F14 P7 77.9(4) 2_655 . ?
F14 F14 F18 133.4(19) 2_655 2_655 ?
F21 P8 F22 91.5(6) . . ?
F21 P8 F23 88.7(7) . . ?
F21 P8 F24 94.3(6) . . ?
F20 P8 F22 178.0(6) . . ?
F20 P8 F21 88.9(6) . . ?
F20 P8 F23 88.6(7) . . ?
F20 P8 F24 93.4(6) . . ?
F19 P8 F22 87.6(5) . . ?
F19 P8 F21 175.0(7) . . ?
F19 P8 F20 92.2(5) . . ?
F19 P8 F23 86.4(6) . . ?
F19 P8 F24 90.5(6) . . ?
F23 P8 F22 93.4(6) . . ?
F23 P8 F24 176.4(7) . . ?
F24 P8 F22 84.6(5) . . ?
C101 F21 P8 131.4(15) . . ?
P8 F20 Cl5 107.4(6) . . ?
P8 F23 Cl6 112.5(7) . . ?
F22A P8A F21A 88.6(4) . . ?
F22A P8A F23A 89.6(4) . . ?
F19A P8A F22A 178.4(5) . . ?
F19A P8A F21A 90.0(4) . . ?
F19A P8A F23A 89.6(4) . . ?
F20A P8A F22A 90.1(4) . . ?
F20A P8A F21A 176.5(6) . . ?
F20A P8A F19A 91.2(4) . . ?
F20A P8A F23A 89.2(5) . . ?
F23A P8A F21A 87.5(4) . . ?
F24A P8A F22A 90.4(4) . . ?
F24A P8A F21A 91.4(5) . . ?
F24A P8A F19A 90.4(4) . . ?
F24A P8A F20A 91.9(5) . . ?
F24A P8A F23A 178.9(6) . . ?
Cl8 C102 H10C 108.6 . . ?
Cl8 C102 H10D 108.6 . . ?
Cl7 C102 Cl8 114.8(6) . . ?
Cl7 C102 H10C 108.6 . . ?
Cl7 C102 H10D 108.6 . . ?
H10C C102 H10D 107.6 . . ?
Cl3 C100 Cl4 114.5(7) . . ?
Cl3 C100 H10E 108.6 . . ?
Cl3 C100 H10F 108.6 . . ?
Cl4 C100 H10E 108.6 . . ?
Cl4 C100 H10F 108.6 . . ?
H10E C100 H10F 107.6 . . ?
C57A C56A H56A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C57A C58A C53A 120.0 . . ?
C53A C58A H58A 120.0 . . ?
C58A C53A P2 121.5(7) . . ?
C54A C53A P2 118.2(7) . . ?
C54A C53A C58A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C101 Cl6 F23 87.1(14) . . ?
C101 Cl5 F20 88.7(15) . . ?
F21 C101 Cl6 104(2) . . ?
F21 C101 Cl5 97.3(19) . . ?
F21 C101 H10G 124.2 . . ?
F21 C101 H10H 17.0 . . ?
Cl6 C101 Cl5 113.2(9) . . ?
Cl6 C101 H10G 108.9 . . ?
Cl6 C101 H10H 108.9 . . ?
Cl5 C101 H10G 108.9 . . ?
Cl5 C101 H10H 108.9 . . ?
H10G C101 H10H 107.8 . . ?

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 N5 C21 C20 -176.3(3) . . . . ?
Ru1 N5 C17 C18 177.2(3) . . . . ?
Ru1 N6 C28 C27 178.0(4) . . . . ?
Ru1 N6 C24 C25 -178.5(4) . . . . ?
Ru1 N3 C3 C4 -176.2(3) . . . . ?
Ru1 N3 C7 C6 176.1(3) . . . . ?
Ru1 N4 C14 C13 -179.0(3) . . . . ?
Ru1 N4 C10 C11 178.3(3) . . . . ?
Fe2 P4 C75 C80 171.0(3) . . . . ?
Fe2 P4 C75 C76 -14.9(4) . . . . ?
Fe2 P4 C81 C82 78.0(4) . . . . ?
Fe2 P4 C81 C86 -97.1(4) . . . . ?
Fe2 P4 C73 C74 -4.6(4) . . . . ?
Fe2 P3 C87 C92 -74.1(4) . . . . ?
Fe2 P3 C87 C88 106.1(4) . . . . ?
Fe2 P3 C93 C98 -13.2(4) . . . . ?
Fe2 P3 C93 C94 166.9(4) . . . . ?
Fe2 P3 C74 C73 -45.0(3) . . . . ?
Fe2 C69 C68 C67 -60.6(3) . . . . ?
Fe2 C69 C68 C72 122.5(5) . . . . ?
Fe2 C69 C65 C66 61.7(3) . . . . ?
Fe2 C69 C65 C70 -130.0(5) . . . . ?
Fe2 C68 C67 C66 -58.8(3) . . . . ?
Fe2 C68 C67 C71 127.1(5) . . . . ?
Fe2 C65 C66 C67 61.6(3) . . . . ?
Fe2 C66 C67 C68 59.8(3) . . . . ?
Fe2 C66 C67 C71 -126.3(5) . . . . ?
Fe1 P2 C59 C64 16.3(5) . . . . ?
Fe1 P2 C59 C60 -169.1(3) . . . . ?
Fe1 P2 C40 C39 6.3(4) . . . . ?
Fe1 P2 C53 C58 -92.4(7) . . . . ?
Fe1 P2 C53 C54 82.5(8) . . . . ?
Fe1 P2 C53A C58A -91.1(8) . . . . ?
Fe1 P2 C53A C54A 82.7(9) . . . . ?
Fe1 P1 C41 C42 -9.4(4) . . . . ?
Fe1 P1 C41 C46 169.2(3) . . . . ?
Fe1 P1 C47 C48 74.4(4) . . . . ?
Fe1 P1 C47 C52 -104.3(4) . . . . ?
Fe1 P1 C39 C40 46.2(3) . . . . ?
Fe1 C35 C34 C33 -59.6(3) . . . . ?
Fe1 C35 C34 C38 125.7(5) . . . . ?
Fe1 C35 C31 C32 61.7(3) . . . . ?
Fe1 C35 C31 C36 -129.3(5) . . . . ?
Fe1 C34 C33 C32 -58.2(3) . . . . ?
Fe1 C34 C33 C37 124.7(5) . . . . ?
Fe1 C31 C32 C33 64.1(3) . . . . ?
Fe1 C32 C33 C34 60.7(3) . . . . ?
Fe1 C32 C33 C37 -122.3(5) . . . . ?
P4 C75 C76 C77 -172.8(4) . . . . ?
P4 C81 C82 C83 -173.8(4) . . . . ?
P4 C81 C86 C85 175.4(5) . . . . ?
P4 C73 C74 P3 31.1(4) . . . . ?
P3 C87 C92 C91 176.1(4) . . . . ?
P3 C87 C88 C89 -176.9(4) . . . . ?
P3 C93 C94 C95 -178.3(5) . . . . ?
P2 C59 C64 C63 174.4(4) . . . . ?
P2 C59 C60 C61 -175.1(4) . . . . ?
P2 C53 C54 C55 -174.7(12) . . . . ?
P2 C53A C54A C55A -173.9(13) . . . . ?
P1 C41 C42 C43 178.9(4) . . . . ?
P1 C41 C46 C45 -177.4(4) . . . . ?
P1 C47 C48 C49 -175.9(4) . . . . ?
P1 C47 C52 C51 176.0(5) . . . . ?
P1 C39 C40 P2 -33.2(4) . . . . ?
N5 C21 C20 C19 -1.7(7) . . . . ?
N6 C28 C27 C26 1.3(7) . . . . ?
N6 C24 C25 C26 -0.4(7) . . . . ?
N3 C3 C4 C5 0.1(7) . . . . ?
N4 C14 C13 C12 0.8(7) . . . . ?
N4 C10 C11 C12 0.8(7) . . . . ?
C21 N5 C17 C18 -0.5(6) . . . . ?
C21 C20 C19 N9 -179.3(4) . . . . ?
C21 C20 C19 C18 0.8(6) . . . . ?
C80 C75 C76 C77 1.4(7) . . . . ?
C80 C79 C78 C77 1.2(7) . . . . ?
C75 P4 C81 C82 -51.6(4) . . . . ?
C75 P4 C81 C86 133.3(4) . . . . ?
C75 P4 C73 C74 125.2(3) . . . . ?
C75 C80 C79 C78 -1.4(6) . . . . ?
C75 C76 C77 C78 -1.6(7) . . . . ?
C3 N3 C7 C6 -1.7(6) . . . . ?
C3 C4 C5 N7 178.6(4) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C28 N6 C24 C25 0.5(6) . . . . ?
C28 C27 C26 N10 179.8(5) . . . . ?
C28 C27 C26 C25 -1.2(7) . . . . ?
N10 C26 C25 C24 179.8(5) . . . . ?
C14 N4 C10 C11 -0.4(6) . . . . ?
C14 C13 C12 N8 179.6(4) . . . . ?
C14 C13 C12 C11 -0.4(7) . . . . ?
C24 N6 C28 C27 -0.9(6) . . . . ?
C41 P1 C47 C48 -55.8(4) . . . . ?
C41 P1 C47 C52 125.4(5) . . . . ?
C41 P1 C39 C40 168.5(3) . . . . ?
C41 C42 C43 C44 -1.8(8) . . . . ?
C41 C46 C45 C44 -1.2(7) . . . . ?
C79 C80 C75 P4 174.4(3) . . . . ?
C79 C80 C75 C76 0.1(6) . . . . ?
C79 C78 C77 C76 0.3(7) . . . . ?
C47 P1 C41 C42 124.0(4) . . . . ?
C47 P1 C41 C46 -57.4(4) . . . . ?
C47 P1 C39 C40 -83.4(4) . . . . ?
C47 C48 C49 C50 -0.9(8) . . . . ?
C47 C52 C51 C50 0.5(10) . . . . ?
C17 N5 C21 C20 1.5(6) . . . . ?
C17 C18 C19 N9 -179.9(4) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
N8 C12 C11 C10 179.7(5) . . . . ?
C7 N3 C3 C4 1.7(6) . . . . ?
C7 C6 C5 N7 -178.6(4) . . . . ?
C7 C6 C5 C4 1.8(6) . . . . ?
C69 C68 C67 Fe2 59.4(3) . . . . ?
C69 C68 C67 C66 0.6(5) . . . . ?
C69 C68 C67 C71 -173.5(4) . . . . ?
C69 C65 C66 Fe2 -61.9(3) . . . . ?
C69 C65 C66 C67 -0.3(5) . . . . ?
C48 C47 C52 C51 -2.8(8) . . . . ?
C48 C49 C50 C51 -1.4(9) . . . . ?
C13 C12 C11 C10 -0.3(7) . . . . ?
C39 P1 C41 C42 -125.0(4) . . . . ?
C39 P1 C41 C46 53.5(4) . . . . ?
C39 P1 C47 C48 -165.2(4) . . . . ?
C39 P1 C47 C52 16.0(5) . . . . ?
C10 N4 C14 C13 -0.4(6) . . . . ?
C19 C18 C17 N5 -0.2(7) . . . . ?
C35 C34 C33 Fe1 57.9(3) . . . . ?
C35 C34 C33 C32 -0.3(5) . . . . ?
C35 C34 C33 C37 -177.4(4) . . . . ?
C35 C31 C32 Fe1 -62.2(3) . . . . ?
C35 C31 C32 C33 1.9(5) . . . . ?
C87 P3 C93 C98 -146.5(4) . . . . ?
C87 P3 C93 C94 33.6(5) . . . . ?
C87 P3 C74 C73 82.4(3) . . . . ?
C87 C92 C91 C90 2.4(8) . . . . ?
C87 C88 C89 C90 -0.8(8) . . . . ?
C5 C6 C7 N3 0.0(7) . . . . ?
C34 C35 C31 Fe1 -63.8(3) . . . . ?
C34 C35 C31 C32 -2.1(5) . . . . ?
C34 C35 C31 C36 166.9(4) . . . . ?
C68 C69 C65 Fe2 -61.1(3) . . . . ?
C68 C69 C65 C66 0.6(5) . . . . ?
C68 C69 C65 C70 168.9(4) . . . . ?
C65 C69 C68 Fe2 59.8(3) . . . . ?
C65 C69 C68 C67 -0.8(5) . . . . ?
C65 C69 C68 C72 -177.7(4) . . . . ?
C65 C66 C67 Fe2 -60.0(3) . . . . ?
C65 C66 C67 C68 -0.2(5) . . . . ?
C65 C66 C67 C71 173.7(4) . . . . ?
C31 C35 C34 Fe1 61.2(3) . . . . ?
C31 C35 C34 C33 1.6(5) . . . . ?
C31 C35 C34 C38 -173.1(4) . . . . ?
C31 C32 C33 Fe1 -61.7(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C31 C32 C33 C37 176.0(4) . . . . ?
C27 C26 C25 C24 0.8(7) . . . . ?
C59 P2 C40 C39 -119.9(3) . . . . ?
C59 P2 C53 C58 38.7(8) . . . . ?
C59 P2 C53 C54 -146.4(7) . . . . ?
C59 P2 C53A C58A 33.6(10) . . . . ?
C59 P2 C53A C54A -152.6(8) . . . . ?
C59 C64 C63 C62 0.8(9) . . . . ?
C40 P2 C59 C64 138.3(4) . . . . ?
C40 P2 C59 C60 -47.1(4) . . . . ?
C40 P2 C53 C58 148.4(7) . . . . ?
C40 P2 C53 C54 -36.7(9) . . . . ?
C40 P2 C53A C58A 141.5(9) . . . . ?
C40 P2 C53A C54A -44.7(10) . . . . ?
C81 P4 C75 C80 -61.9(4) . . . . ?
C81 P4 C75 C76 112.2(4) . . . . ?
C81 P4 C73 C74 -132.3(3) . . . . ?
C81 C82 C83 C84 -1.2(8) . . . . ?
C81 C86 C85 C84 -2.8(10) . . . . ?
C97 C98 C93 P3 178.9(4) . . . . ?
C97 C98 C93 C94 -1.1(7) . . . . ?
C97 C96 C95 C94 -1.1(10) . . . . ?
C42 C41 C46 C45 1.2(7) . . . . ?
C42 C43 C44 C45 1.8(8) . . . . ?
C73 P4 C75 C80 47.3(4) . . . . ?
C73 P4 C75 C76 -138.5(4) . . . . ?
C73 P4 C81 C82 -157.8(3) . . . . ?
C73 P4 C81 C86 27.1(5) . . . . ?
C98 C97 C96 C95 1.8(9) . . . . ?
C98 C93 C94 C95 1.8(9) . . . . ?
C82 C81 C86 C85 0.3(8) . . . . ?
C82 C83 C84 C85 -1.2(9) . . . . ?
C92 C87 C88 C89 3.2(7) . . . . ?
C46 C41 C42 C43 0.3(7) . . . . ?
C46 C45 C44 C43 -0.2(8) . . . . ?
C61 C62 C63 C64 -1.2(9) . . . . ?
C93 P3 C87 C92 58.9(4) . . . . ?
C93 P3 C87 C88 -120.9(4) . . . . ?
C93 P3 C74 C73 -171.8(3) . . . . ?
C93 C94 C95 C96 -0.7(10) . . . . ?
C74 P3 C87 C92 167.5(4) . . . . ?
C74 P3 C87 C88 -12.3(4) . . . . ?
C74 P3 C93 C98 105.0(4) . . . . ?
C74 P3 C93 C94 -74.9(5) . . . . ?
C62 C61 C60 C59 0.0(8) . . . . ?
C64 C59 C60 C61 -0.4(7) . . . . ?
C88 C87 C92 C91 -4.1(7) . . . . ?
C72 C68 C67 Fe2 -123.5(4) . . . . ?
C72 C68 C67 C66 177.6(4) . . . . ?
C72 C68 C67 C71 3.5(7) . . . . ?
C49 C50 C51 C52 1.6(10) . . . . ?
C52 C47 C48 C49 3.0(7) . . . . ?
C38 C34 C33 Fe1 -127.3(4) . . . . ?
C38 C34 C33 C32 174.5(4) . . . . ?
C38 C34 C33 C37 -2.6(7) . . . . ?
C70 C65 C66 Fe2 129.9(5) . . . . ?
C70 C65 C66 C67 -168.5(4) . . . . ?
C86 C81 C82 C83 1.7(7) . . . . ?
C23 N9 C19 C18 172.6(5) . . . . ?
C23 N9 C19 C20 -7.3(8) . . . . ?
C60 C59 C64 C63 0.0(8) . . . . ?
C60 C61 C62 C63 0.8(9) . . . . ?
C83 C84 C85 C86 3.2(10) . . . . ?
C89 C90 C91 C92 0.1(8) . . . . ?
C91 C90 C89 C88 -0.9(8) . . . . ?
C36 C31 C32 Fe1 128.7(5) . . . . ?
C36 C31 C32 C33 -167.2(4) . . . . ?
C96 C97 C98 C93 -0.7(7) . . . . ?
C15 N8 C12 C13 -177.7(5) . . . . ?
C15 N8 C12 C11 2.3(8) . . . . ?
C9 N7 C5 C4 -175.3(5) . . . . ?
C9 N7 C5 C6 5.1(7) . . . . ?
C22 N9 C19 C18 -2.0(8) . . . . ?
C22 N9 C19 C20 178.1(5) . . . . ?
C29 N10 C26 C27 -178.1(6) . . . . ?
C29 N10 C26 C25 2.9(9) . . . . ?
C16 N8 C12 C13 4.6(8) . . . . ?
C16 N8 C12 C11 -175.4(5) . . . . ?
C30 N10 C26 C27 2.6(9) . . . . ?
C30 N10 C26 C25 -176.4(6) . . . . ?
C8 N7 C5 C4 -0.6(8) . . . . ?
C8 N7 C5 C6 179.8(6) . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C57 C56 C55 C54 0.0 . . . . ?
C57 C58 C53 P2 175.1(11) . . . . ?
C57 C58 C53 C54 0.0 . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C53 P2 C59 C64 -113.9(7) . . . . ?
C53 P2 C59 C60 60.6(7) . . . . ?
C53 P2 C40 C39 128.9(7) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
F13 P7 F18 F17 67.8(11) . . . 2_655 ?
F13 P7 F18 F17 -111.1(11) 2_655 . . 2_655 ?
F13 P7 F18 F14 96.2(8) 2_655 . . 2_655 ?
F13 P7 F18 F14 -85.0(11) . . . 2_655 ?
F13 P7 F17 F18 -108.9(11) 2_655 . . 2_655 ?
F13 P7 F17 F18 72.3(11) . . . 2_655 ?
F13 P7 F17 F16 107.2(9) 2_655 . . 2_655 ?
F13 P7 F17 F16 -71.6(10) . . . 2_655 ?
F13 P7 F16 F17 -69.9(9) . . . 2_655 ?
F13 P7 F16 F17 110.6(10) 2_655 . . 2_655 ?
F13 P7 F16 F16 77.5(10) . . . 2_655 ?
F13 P7 F16 F16 -102.0(9) 2_655 . . 2_655 ?
F13 P7 F14 F18 -86.8(8) . . . 2_655 ?
F13 P7 F14 F18 92.9(9) 2_655 . . 2_655 ?
F13 P7 F14 F14 -113(3) 2_655 . . 2_655 ?
F13 P7 F14 F14 68(3) . . . 2_655 ?
F18 P7 F13 F15 -2(8) 2_655 . . 2_655 ?
F18 P7 F13 F15 144(8) . . . 2_655 ?
F18 P7 F18 F17 158.2(9) 2_655 . . 2_655 ?
F18 P7 F18 F14 5.4(7) 2_655 . . 2_655 ?
F18 P7 F15 F13 -36(8) 2_655 . . 2_655 ?
F18 P7 F15 F13 178(8) . . . 2_655 ?
F18 P7 F17 F18 -101(3) . . . 2_655 ?
F18 P7 F17 F16 -143.9(11) 2_655 . . 2_655 ?
F18 P7 F17 F16 115(3) . . . 2_655 ?
F18 P7 F16 F17 -164.7(6) 2_655 . . 2_655 ?
F18 P7 F16 F17 19.9(6) . . . 2_655 ?
F18 P7 F16 F16 -17.3(9) 2_655 . . 2_655 ?
F18 P7 F16 F16 167.3(7) . . . 2_655 ?
F18 P7 F14 F18 -176.9(4) . . . 2_655 ?
F18 P7 F14 F14 -22(3) . . . 2_655 ?
F18 P7 F14 F14 154(3) 2_655 . . 2_655 ?
F15 P7 F18 F17 73.1(10) 2_655 . . 2_655 ?
F15 P7 F18 F17 -111.3(10) . . . 2_655 ?
F15 P7 F18 F14 -79.7(8) 2_655 . . 2_655 ?
F15 P7 F18 F14 95.9(11) . . . 2_655 ?
F15 P7 F17 F18 -108.4(10) . . . 2_655 ?
F15 P7 F17 F18 67.1(10) 2_655 . . 2_655 ?
F15 P7 F17 F16 -76.8(7) 2_655 . . 2_655 ?
F15 P7 F17 F16 107.7(8) . . . 2_655 ?
F15 P7 F16 F17 101.6(8) . . . 2_655 ?
F15 P7 F16 F17 -76.5(9) 2_655 . . 2_655 ?
F15 P7 F16 F16 70.9(9) 2_655 . . 2_655 ?
F15 P7 F16 F16 -111.1(8) . . . 2_655 ?
F15 P7 F14 F18 -79.0(8) 2_655 . . 2_655 ?
F15 P7 F14 F18 101.9(8) . . . 2_655 ?
F15 P7 F14 F14 75(3) 2_655 . . 2_655 ?
F15 P7 F14 F14 -104(3) . . . 2_655 ?
F17 P7 F13 F15 177(8) 2_655 . . 2_655 ?
F17 P7 F13 F15 -35(8) . . . 2_655 ?
F17 P7 F18 F17 -118(4) . . . 2_655 ?
F17 P7 F18 F14 89(3) . . . 2_655 ?
F17 P7 F18 F14 -152.8(11) 2_655 . . 2_655 ?
F17 P7 F15 F13 146(8) 2_655 . . 2_655 ?
F17 P7 F15 F13 -3(8) . . . 2_655 ?
F17 P7 F17 F18 158.4(8) 2_655 . . 2_655 ?
F17 P7 F17 F16 14.5(4) 2_655 . . 2_655 ?
F17 P7 F16 F17 -172.6(3) . . . 2_655 ?
F17 P7 F16 F16 -25.2(7) . . . 2_655 ?
F17 P7 F16 F16 147.4(9) 2_655 . . 2_655 ?
F17 P7 F14 F18 -166.1(5) 2_655 . . 2_655 ?
F17 P7 F14 F18 15.2(6) . . . 2_655 ?
F17 P7 F14 F14 170(3) . . . 2_655 ?
F17 P7 F14 F14 -12(3) 2_655 . . 2_655 ?
F16 P7 F13 F15 -135(8) . . . 2_655 ?
F16 P7 F13 F15 -83(8) 2_655 . . 2_655 ?
F16 P7 F18 F17 -27.7(8) . . . 2_655 ?
F16 P7 F18 F17 -13.8(10) 2_655 . . 2_655 ?
F16 P7 F18 F14 179.5(8) . . . 2_655 ?
F16 P7 F18 F14 -166.6(8) 2_655 . . 2_655 ?
F16 P7 F15 F13 46(8) 2_655 . . 2_655 ?
F16 P7 F15 F13 96(8) . . . 2_655 ?
F16 P7 F17 F18 143.9(11) 2_655 . . 2_655 ?
F16 P7 F17 F18 169.8(8) . . . 2_655 ?
F16 P7 F17 F16 25.9(8) . . . 2_655 ?
F16 P7 F16 F17 -147.4(9) 2_655 . . 2_655 ?
F16 P7 F14 F18 -0.8(13) 2_655 . . 2_655 ?
F16 P7 F14 F18 147.2(15) . . . 2_655 ?
F16 P7 F14 F14 -58(4) . . . 2_655 ?
F16 P7 F14 F14 154(2) 2_655 . . 2_655 ?
F14 P7 F13 F15 82(8) 2_655 . . 2_655 ?
F14 P7 F13 F15 60(8) . . . 2_655 ?
F14 P7 F18 F17 163.0(10) . . . 2_655 ?
F14 P7 F18 F17 152.8(11) 2_655 . . 2_655 ?
F14 P7 F18 F14 10.2(13) . . . 2_655 ?
F14 P7 F15 F13 -120(8) 2_655 . . 2_655 ?
F14 P7 F15 F13 -97(8) . . . 2_655 ?
F14 P7 F17 F18 -23.8(10) . . . 2_655 ?
F14 P7 F17 F18 -19.1(11) 2_655 . . 2_655 ?
F14 P7 F17 F16 -167.7(8) . . . 2_655 ?
F14 P7 F17 F16 -163.0(8) 2_655 . . 2_655 ?
F14 P7 F16 F17 56.1(19) . . . 2_655 ?
F14 P7 F16 F17 20.6(13) 2_655 . . 2_655 ?
F14 P7 F16 F16 -156.6(15) . . . 2_655 ?
F14 P7 F16 F16 168.0(10) 2_655 . . 2_655 ?
F14 P7 F14 F18 -154(3) 2_655 . . 2_655 ?
P8 F21 C101 Cl6 -50.6(18) . . . . ?
P8 F21 C101 Cl5 65.6(17) . . . . ?
F22 P8 F21 C101 127.8(16) . . . . ?
F22 P8 F23 Cl6 -90.4(8) . . . . ?
F21 P8 F20 Cl5 8.1(7) . . . . ?
F21 P8 F23 Cl6 0.9(9) . . . . ?
F20 P8 F21 C101 -54.2(16) . . . . ?
F20 P8 F23 Cl6 89.9(8) . . . . ?
F20 Cl5 C101 F21 -33.1(14) . . . . ?
F20 Cl5 C101 Cl6 76(2) . . . . ?
F19 P8 F20 Cl5 -167.0(7) . . . . ?
F19 P8 F23 Cl6 -177.8(8) . . . . ?
F23 P8 F21 C101 34.4(17) . . . . ?
F23 P8 F20 Cl5 -80.6(8) . . . . ?
F23 Cl6 C101 F21 32.1(14) . . . . ?
F23 Cl6 C101 Cl5 -72(2) . . . . ?
F24 P8 F21 C101 -147.6(16) . . . . ?
F24 P8 F20 Cl5 102.4(7) . . . . ?
C56A C57A C58A C53A 0.0 . . . . ?
C57A C56A C55A C54A 0.0 . . . . ?
C57A C58A C53A P2 173.7(13) . . . . ?
C57A C58A C53A C54A 0.0 . . . . ?
C58A C53A C54A C55A 0.0 . . . . ?
C53A P2 C59 C64 -109.7(7) . . . . ?
C53A P2 C59 C60 64.8(7) . . . . ?
C53A P2 C40 C39 138.4(7) . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.286 0.792 0.064 7 0 ' '
2 0.786 0.292 0.064 7 0 ' '
3 0.240 0.417 0.135 8 -1 ' '
4 0.740 0.917 0.135 8 -1 ' '
5 0.000 0.361 0.250 560 95 ' '
6 0.500 0.861 0.250 560 95 ' '
7 0.260 0.917 0.365 8 -1 ' '
8 0.760 0.417 0.365 8 -1 ' '
9 0.214 0.292 0.436 7 0 ' '
10 0.714 0.792 0.436 7 0 ' '
11 0.286 0.208 0.564 7 0 ' '
12 0.786 0.708 0.564 7 0 ' '
13 0.240 0.583 0.635 8 -1 ' '
14 0.740 0.083 0.635 8 -1 ' '
15 0.000 0.639 0.750 561 95 ' '
16 0.500 0.139 0.750 561 95 ' '
17 0.260 0.083 0.865 8 -1 ' '
18 0.760 0.583 0.865 8 -1 ' '
19 0.214 0.708 0.936 7 0 ' '
20 0.714 0.208 0.936 7 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.040
_oxdiff_exptl_absorpt_empirical_full_min 0.533
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_zj-cp3fe_sq
_database_code_depnum_ccdc_archive 'CCDC 2103452'
loop_
_audit_author_name
_audit_author_address
'Yu-Ying Yang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H110 Fe2 N10 P4 Ru, 2(F6 P), 4(C H2 Cl2)'
_chemical_formula_sum            'C102 H118 Cl8 F12 Fe2 N10 P6 Ru'
_chemical_formula_weight         2394.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPFRuClFe
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 '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                   24.0100(6)
_cell_length_b                   17.3426(4)
_cell_length_c                   28.3067(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.424(2)
_cell_angle_gamma                90
_cell_volume                     11592.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23232
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      58.6780
_cell_measurement_theta_min      2.3090
_shelx_estimated_absorpt_T_max   0.599
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    4.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4920
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            60297
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         54.823
_diffrn_reflns_theta_min         1.933
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  70.00   0.50    0.34    --   28.73 -67.00 171.00  250
  2  ω    -27.00  -1.00   0.50    0.34    --  -31.07  67.00 -54.00   52
  3  ω   -115.00 -65.00   0.50    0.34    --  -31.07 -67.00 171.00  100
  4  ω     43.00 116.00   0.50    2.00    --   84.11  67.00 -54.00  146
  5  ω      1.00  92.00   0.50    2.00    --   84.11 -67.00 171.00  182
  6  ω   -107.00 -82.00   0.50    2.00    --  -86.45 -67.00 171.00   50
  7  ω    -90.00 -65.00   0.50    2.00    --  -86.45  67.00 -54.00   50
  8  ω     39.00 107.00   0.50    0.34    --   28.73 179.00  60.00  136
  9  ω     39.00 111.00   0.50    0.34    --   28.73 179.00 150.00  144
 10  ω    100.00 165.00   0.50    2.00    --   84.11 111.00-180.00  130
 11  ω      4.00 110.00   0.50    2.00    --   84.11-111.00-180.00  212
 12  ω   -112.00 -31.00   0.50    2.00    --  -86.45 111.00 -30.00  162
 13  ω   -107.00 -11.00   0.50    2.00    --  -86.45 111.00  90.00  192
 14  ω   -127.00 -87.00   0.50    2.00    --  -86.45-111.00 -90.00   80
 15  ω   -168.00 -96.00   0.50    2.00    --  -86.45 -61.00 120.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0517633000
_diffrn_orient_matrix_UB_12      0.0308940000
_diffrn_orient_matrix_UB_13      0.0121361000
_diffrn_orient_matrix_UB_21      -0.0121102000
_diffrn_orient_matrix_UB_22      0.0503215000
_diffrn_orient_matrix_UB_23      -0.0362559000
_diffrn_orient_matrix_UB_31      -0.0197501000
_diffrn_orient_matrix_UB_32      0.0497878000
_diffrn_orient_matrix_UB_33      0.0291663000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18224
_reflns_number_total             21862
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.009
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1386
_refine_ls_number_reflns         21862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      1.044
_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)+(0.0885P)²+66.8537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2124
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C59)=Sof(C64)=Sof(H64)=Sof(C63)=Sof(H63)=Sof(C62)=Sof(H62)=Sof(C61)=
 Sof(H61)=Sof(C60)=Sof(H60)=1-FVAR(1)
 Sof(C66)=Sof(H66)=Sof(C65)=Sof(C70)=Sof(H70)=Sof(C69)=Sof(H69)=Sof(C68)=
 Sof(H68)=Sof(C67)=Sof(H67)=FVAR(1)
 Sof(C47)=Sof(C58)=Sof(H58)=Sof(C57)=Sof(H57)=Sof(C56)=Sof(H56)=Sof(C55)=
 Sof(H55)=Sof(C54)=Sof(H54)=1-FVAR(2)
 Sof(C53)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=
 Sof(H51)=Sof(C52)=Sof(H52)=FVAR(2)
 Sof(F12)=Sof(P7)=Sof(F17)=Sof(F16)=Sof(F13)=Sof(F8)=Sof(F15)=1-FVAR(3)
 Sof(P6)=Sof(F18)=Sof(F14)=Sof(F11)=Sof(F9)=Sof(F10)=Sof(F7)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C01S(H01A,H01B), C111(H11C,H11D), C02M(H02A,H02B), C40(H40A,H40B), C39(H39A,
 H39B), C112(H11A,H11B), C110(H11E,H11F), C109(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C96(H96), C78(H78), C32(H32), C27(H27), C92(H92), C7(H7), C108(H108),
 C86(H86), C4(H4), C28(H28), C11(H11), C81(H81), C76(H76), C90(H90), C17(H17),
 C25(H25), C21(H21), C87(H87), C6(H6), C3(H3), C35(H35), C14(H14), C95(H95),
 C72(H72), C93(H93), C102(H102), C98(H98), C99(H99), C100(H100), C101(H101),
 C10(H10), C94(H94), C107(H107), C24(H24), C89(H89), C18(H18), C13(H13),
 C20(H20), C75(H75), C74(H74), C88(H88), C73(H73), C104(H104), C106(H106),
 C105(H105), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C66(H66),
 C70(H70), C69(H69), C68(H68), C67(H67), C64(H64), C63(H63), C62(H62), C61(H61),
  C60(H60), C58(H58), C57(H57), C56(H56), C55(H55), C54(H54), C46(H46),
 C45(H45), C44(H44), C43(H43), C42(H42)
3.c Fitted hexagon refined as free rotating group:
 C102(C97,C98,C99,C100,C101), C53(C48,C49,C50,C51,C52), C66(C65,C70,C69,C68,
 C67), C59(C64,C63,C62,C61,C60), C47(C58,C57,C56,C55,C54), C41(C46,C45,C44,C43,
 C42)
3.d Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C36(H36A,H36B,
 H36C), C23(H23A,H23B,H23C), C16(H16A,H16B,H16C), C29(H29A,H29B,H29C), C9(H9A,
 H9B,H9C), C37(H37A,H37B,H37C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C30(H30A,
 H30B,H30C), C38(H38A,H38B,H38C), C22(H22A,H22B,H22C)
;
_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 0.50028(2) 0.32022(2) 0.74696(2) 0.02271(11) Uani 1 1 d . . . . .
Fe2 Fe 0.31945(3) 0.34055(4) 0.82120(2) 0.01939(16) Uani 1 1 d . . . . .
Fe1 Fe 0.67825(3) 0.29377(5) 0.67093(3) 0.02603(18) Uani 1 1 d . . . . .
P3 P 0.32101(5) 0.46635(7) 0.81058(4) 0.0216(3) Uani 1 1 d . . . . .
P4 P 0.37338(6) 0.36316(8) 0.89100(4) 0.0256(3) Uani 1 1 d . . . . .
P2 P 0.70164(6) 0.41226(9) 0.69447(6) 0.0337(3) Uani 1 1 d . . . . .
P5 P 0.38367(6) 0.76739(9) 0.88577(5) 0.0351(3) Uani 1 1 d . . . . .
P1 P 0.63393(7) 0.34476(12) 0.60368(6) 0.0427(4) Uani 1 1 d . . . . .
Cl14 Cl 0.14438(11) 0.57081(12) 0.57021(8) 0.0725(6) Uani 1 1 d . . . . .
Cl15 Cl 0.14901(12) 0.46278(13) 0.49329(8) 0.0786(7) Uani 1 1 d . . . . .
Cl16 Cl 0.58332(12) -0.13875(17) 0.90940(13) 0.0978(9) Uani 1 1 d . . . . .
Cl17 Cl 0.50156(13) -0.02707(14) 0.92768(14) 0.1061(11) Uani 1 1 d . . . . .
P6 P 0.6693(3) 0.7010(3) 0.6005(3) 0.0647(16) Uani 0.635(13) 1 d . . P A 1
F4 F 0.40298(16) 0.8116(2) 0.93571(12) 0.0420(8) Uani 1 1 d . . . . .
F2 F 0.36526(17) 0.7220(3) 0.83620(14) 0.0559(11) Uani 1 1 d . . . . .
F1 F 0.32039(15) 0.7640(3) 0.89485(14) 0.0515(10) Uani 1 1 d . . . . .
N3 N 0.49087(17) 0.2005(3) 0.74604(15) 0.0272(10) Uani 1 1 d . . . . .
F6 F 0.3710(2) 0.8485(2) 0.85921(14) 0.0568(11) Uani 1 1 d . . . . .
F3 F 0.44732(17) 0.7711(3) 0.87700(18) 0.0677(13) Uani 1 1 d . . . . .
F5 F 0.3966(2) 0.6869(2) 0.91306(17) 0.0628(12) Uani 1 1 d . . . . .
N1 N 0.61127(17) 0.3042(3) 0.70016(15) 0.0239(9) Uani 1 1 d . . . . .
N2 N 0.38669(17) 0.3329(2) 0.79184(14) 0.0214(9) Uani 1 1 d . . . . .
N7 N 0.50979(17) 0.4401(3) 0.74828(15) 0.0266(9) Uani 1 1 d . . . . .
N9 N 0.45115(18) 0.3313(3) 0.67799(15) 0.0241(9) Uani 1 1 d . . . . .
N5 N 0.54866(18) 0.3171(3) 0.81649(15) 0.0268(9) Uani 1 1 d . . . . .
C91 C 0.2682(2) 0.5267(3) 0.83128(18) 0.0245(10) Uani 1 1 d . . . . .
C96 C 0.2801(2) 0.5759(3) 0.87102(19) 0.0295(11) Uani 1 1 d . . . . .
H96 H 0.317211 0.581343 0.887087 0.035 Uiso 1 1 calc R . . . .
C78 C 0.2789(2) 0.2494(3) 0.84933(18) 0.0233(10) Uani 1 1 d . . . . .
H78 H 0.291410 0.228094 0.879535 0.028 Uiso 1 1 calc R . . . .
C33 C 0.7089(2) 0.1984(3) 0.7154(2) 0.0311(12) Uani 1 1 d . . . . .
C79 C 0.2949(2) 0.2235(3) 0.80600(18) 0.0236(10) Uani 1 1 d . . . . .
C31 C 0.7539(2) 0.2476(3) 0.6564(2) 0.0305(12) Uani 1 1 d . . . . .
C32 C 0.7542(2) 0.2447(3) 0.70665(19) 0.0266(11) Uani 1 1 d . . . . .
H32 H 0.780240 0.269469 0.730083 0.032 Uiso 1 1 calc R . . . .
C27 C 0.3635(2) 0.3093(3) 0.6235(2) 0.0286(11) Uani 1 1 d . . . . .
H27 H 0.329484 0.282313 0.616670 0.034 Uiso 1 1 calc R . . . .
N8 N 0.5297(3) 0.6814(3) 0.7572(3) 0.067(2) Uani 1 1 d . . . . .
C85 C 0.3183(2) 0.5079(3) 0.75056(18) 0.0232(10) Uani 1 1 d . . . . .
C80 C 0.2670(2) 0.2716(3) 0.76823(18) 0.0238(10) Uani 1 1 d . . . . .
N6 N 0.6458(2) 0.3213(4) 0.95548(19) 0.0477(15) Uani 1 1 d . . . . .
N4 N 0.4550(3) -0.0376(3) 0.7431(2) 0.0463(13) Uani 1 1 d . . . . .
C77 C 0.2405(2) 0.3133(3) 0.83951(18) 0.0250(10) Uani 1 1 d . . . . .
C92 C 0.2121(2) 0.5234(3) 0.8065(2) 0.0292(11) Uani 1 1 d . . . . .
H92 H 0.203183 0.493244 0.778997 0.035 Uiso 1 1 calc R . . . .
C2 C 0.4275(2) 0.3291(3) 0.77575(17) 0.0213(10) Uani 1 1 d . . . . .
C7 C 0.4799(2) 0.1609(3) 0.78502(19) 0.0277(11) Uani 1 1 d . . . . .
H7 H 0.479364 0.188642 0.813042 0.033 Uiso 1 1 calc R . . . .
C103 C 0.4338(2) 0.2990(3) 0.9123(2) 0.0332(13) Uani 1 1 d . . . . .
C108 C 0.4379(2) 0.2293(4) 0.89163(19) 0.0325(12) Uani 1 1 d . . . . .
H108 H 0.412564 0.216160 0.863903 0.039 Uiso 1 1 calc R . . . .
C86 C 0.3232(2) 0.5875(3) 0.7452(2) 0.0288(11) Uani 1 1 d . . . . .
H86 H 0.327066 0.619273 0.772062 0.035 Uiso 1 1 calc R . . . .
C83 C 0.3288(2) 0.1546(3) 0.7986(2) 0.0314(12) Uani 1 1 d . . . . .
H83A H 0.358261 0.169065 0.781496 0.047 Uiso 1 1 calc GR . . . .
H83B H 0.304709 0.116875 0.780281 0.047 Uiso 1 1 calc GR . . . .
H83C H 0.345349 0.133096 0.829168 0.047 Uiso 1 1 calc GR . . . .
C4 C 0.4848(2) 0.0774(3) 0.7054(2) 0.0316(12) Uani 1 1 d . . . . .
H4 H 0.488537 0.050013 0.677871 0.038 Uiso 1 1 calc R . . . .
C28 C 0.4016(2) 0.2941(3) 0.66472(18) 0.0244(10) Uani 1 1 d . . . . .
H28 H 0.392575 0.255482 0.684862 0.029 Uiso 1 1 calc R . . . .
C26 C 0.3763(2) 0.3661(3) 0.5915(2) 0.0327(12) Uani 1 1 d . . . . .
C11 C 0.6197(2) 0.2599(3) 0.8773(2) 0.0312(12) Uani 1 1 d . . . . .
H11 H 0.645139 0.219732 0.886154 0.037 Uiso 1 1 calc R . . . .
C81 C 0.2347(2) 0.3262(3) 0.78849(18) 0.0244(10) Uani 1 1 d . . . . .
H81 H 0.212850 0.364891 0.771487 0.029 Uiso 1 1 calc R . . . .
C76 C 0.7037(2) 0.3827(3) 0.7921(2) 0.0342(13) Uani 1 1 d . . . . .
H76 H 0.700080 0.331040 0.783164 0.041 Uiso 1 1 calc R . . . .
C90 C 0.3117(2) 0.4608(3) 0.71007(19) 0.0304(12) Uani 1 1 d . . . . .
H90 H 0.308422 0.407683 0.713274 0.036 Uiso 1 1 calc R . . . .
C17 C 0.5611(2) 0.4748(3) 0.7585(2) 0.0332(13) Uani 1 1 d . . . . .
H17 H 0.592922 0.443175 0.764867 0.040 Uiso 1 1 calc R . . . .
C25 C 0.4290(3) 0.4030(4) 0.6049(2) 0.0354(13) Uani 1 1 d . . . . .
H25 H 0.440086 0.440573 0.585064 0.043 Uiso 1 1 calc R . . . .
C01S C 0.4058(2) 0.4608(3) 0.89233(19) 0.0294(12) Uani 1 1 d . . . . .
H01A H 0.392779 0.492038 0.916596 0.035 Uiso 1 1 calc R . . . .
H01B H 0.446705 0.456422 0.900846 0.035 Uiso 1 1 calc R . . . .
C21 C 0.4659(2) 0.4896(3) 0.73979(19) 0.0302(12) Uani 1 1 d . . . . .
H21 H 0.429759 0.468720 0.731415 0.036 Uiso 1 1 calc R . . . .
C87 C 0.3225(2) 0.6195(3) 0.7001(2) 0.0337(13) Uani 1 1 d . . . . .
H87 H 0.326165 0.672492 0.696679 0.040 Uiso 1 1 calc R . . . .
C6 C 0.4697(2) 0.0832(3) 0.7858(2) 0.0321(12) Uani 1 1 d . . . . .
H6 H 0.462877 0.060180 0.813879 0.039 Uiso 1 1 calc R . . . .
C1 C 0.5723(2) 0.3090(3) 0.71733(17) 0.0248(11) Uani 1 1 d . . . . .
C3 C 0.4942(2) 0.1558(3) 0.70741(19) 0.0295(12) Uani 1 1 d . . . . .
H3 H 0.503493 0.179617 0.680435 0.035 Uiso 1 1 calc R . . . .
C71 C 0.7052(2) 0.4387(3) 0.7575(2) 0.0342(13) Uani 1 1 d . . . . .
C34 C 0.6789(2) 0.1717(4) 0.6705(2) 0.0366(13) Uani 1 1 d . . . . .
C82 C 0.2065(3) 0.3487(3) 0.8724(2) 0.0335(12) Uani 1 1 d . . . . .
H82A H 0.226471 0.344557 0.904877 0.050 Uiso 1 1 calc GR . . . .
H82B H 0.170785 0.322449 0.869391 0.050 Uiso 1 1 calc GR . . . .
H82C H 0.199983 0.402101 0.864261 0.050 Uiso 1 1 calc GR . . . .
C35 C 0.7060(3) 0.2017(4) 0.6346(2) 0.0377(14) Uani 1 1 d . . . . .
H35 H 0.694874 0.193316 0.601755 0.045 Uiso 1 1 calc R . . . .
C5 C 0.4696(2) 0.0385(3) 0.7448(2) 0.0314(12) Uani 1 1 d . . . . .
C14 C 0.5436(2) 0.3727(4) 0.8481(2) 0.0329(13) Uani 1 1 d . . . . .
H14 H 0.516827 0.411089 0.838685 0.039 Uiso 1 1 calc R . . . .
F18 F 0.6752(12) 0.6732(13) 0.6611(8) 0.115(10) Uani 0.635(13) 1 d . . P A 1
C95 C 0.2373(3) 0.6165(3) 0.8867(2) 0.0354(13) Uani 1 1 d . . . . .
H95 H 0.245926 0.648381 0.913447 0.042 Uiso 1 1 calc R . . . .
C72 C 0.7116(2) 0.5165(3) 0.7715(3) 0.0371(14) Uani 1 1 d . . . . .
H72 H 0.714084 0.554556 0.748795 0.044 Uiso 1 1 calc R . . . .
N10 N 0.3389(3) 0.3861(3) 0.5510(2) 0.0512(16) Uani 1 1 d . . . . .
C19 C 0.5233(3) 0.6031(4) 0.7537(3) 0.0445(16) Uani 1 1 d . . . . .
C93 C 0.1700(2) 0.5643(3) 0.8225(2) 0.0327(12) Uani 1 1 d . . . . .
H93 H 0.133006 0.561235 0.805746 0.039 Uiso 1 1 calc R . . . .
C12 C 0.6145(2) 0.3192(4) 0.9102(2) 0.0345(13) Uani 1 1 d . . . . .
C102 C 0.3464(2) 0.2970(2) 0.97444(14) 0.0459(16) Uani 1 1 d . . . . .
H102 H 0.366766 0.254563 0.966936 0.055 Uiso 1 1 calc R . . . .
C97 C 0.34113(18) 0.3619(2) 0.94516(12) 0.0356(13) Uani 1 1 d G . . . .
C98 C 0.3107(2) 0.42544(19) 0.95638(13) 0.0426(15) Uani 1 1 d G . . . .
H98 H 0.307149 0.468858 0.936786 0.051 Uiso 1 1 calc R . . . .
C99 C 0.2855(2) 0.4240(2) 0.99689(16) 0.058(2) Uani 1 1 d G . . . .
H99 H 0.265107 0.466511 1.004396 0.070 Uiso 1 1 calc R . . . .
C100 C 0.2907(2) 0.3591(3) 1.02617(14) 0.066(3) Uani 1 1 d G . . . .
H100 H 0.273894 0.358190 1.053276 0.080 Uiso 1 1 calc R . . . .
C101 C 0.3212(2) 0.2956(2) 1.01495(13) 0.056(2) Uani 1 1 d G . . . .
H101 H 0.324723 0.252216 1.034547 0.068 Uiso 1 1 calc R . . . .
C10 C 0.5873(2) 0.2617(3) 0.83216(19) 0.0262(11) Uani 1 1 d . . . . .
H10 H 0.592213 0.222325 0.810967 0.031 Uiso 1 1 calc R . . . .
C94 C 0.1821(3) 0.6100(3) 0.8631(2) 0.0362(13) Uani 1 1 d . . . . .
H94 H 0.153238 0.636106 0.874305 0.043 Uiso 1 1 calc R . . . .
C84 C 0.2685(2) 0.2604(3) 0.71620(18) 0.0298(12) Uani 1 1 d . . . . .
H84A H 0.244941 0.298249 0.697614 0.045 Uiso 1 1 calc GR . . . .
H84B H 0.254902 0.209693 0.706521 0.045 Uiso 1 1 calc GR . . . .
H84C H 0.306746 0.265872 0.711015 0.045 Uiso 1 1 calc GR . . . .
C107 C 0.4794(3) 0.1773(4) 0.9114(2) 0.0443(16) Uani 1 1 d . . . . .
H107 H 0.482208 0.130062 0.896497 0.053 Uiso 1 1 calc R . . . .
C24 C 0.4636(2) 0.3840(3) 0.64666(19) 0.0318(12) Uani 1 1 d . . . . .
H24 H 0.498362 0.409082 0.654095 0.038 Uiso 1 1 calc R . . . .
C36 C 0.7982(3) 0.2809(4) 0.6321(3) 0.0454(16) Uani 1 1 d . . . . .
H36A H 0.781771 0.294714 0.599740 0.068 Uiso 1 1 calc GR . . . .
H36B H 0.827615 0.243512 0.631684 0.068 Uiso 1 1 calc GR . . . .
H36C H 0.813968 0.326010 0.649157 0.068 Uiso 1 1 calc GR . . . .
C89 C 0.3102(3) 0.4929(4) 0.6650(2) 0.0365(13) Uani 1 1 d . . . . .
H89 H 0.305209 0.461439 0.637961 0.044 Uiso 1 1 calc R . . . .
C111 C 0.5346(3) -0.1142(4) 0.9450(3) 0.0473(16) Uani 1 1 d . . . . .
H11C H 0.553703 -0.110602 0.978173 0.057 Uiso 1 1 calc R . . . .
H11D H 0.506246 -0.154453 0.942927 0.057 Uiso 1 1 calc R . . . .
C02M C 0.3900(2) 0.5004(3) 0.84320(18) 0.0249(10) Uani 1 1 d . . . . .
H02A H 0.418987 0.489699 0.824241 0.030 Uiso 1 1 calc R . . . .
H02B H 0.388529 0.555717 0.847717 0.030 Uiso 1 1 calc R . . . .
C18 C 0.5696(2) 0.5521(4) 0.7601(3) 0.0448(16) Uani 1 1 d . . . . .
H18 H 0.606293 0.571571 0.765593 0.054 Uiso 1 1 calc R . . . .
C13 C 0.5750(2) 0.3771(4) 0.8935(2) 0.0367(14) Uani 1 1 d . . . . .
H13 H 0.570196 0.418554 0.913198 0.044 Uiso 1 1 calc R . . . .
C20 C 0.4702(2) 0.5684(4) 0.7425(2) 0.0366(13) Uani 1 1 d . . . . .
H20 H 0.437727 0.598700 0.736956 0.044 Uiso 1 1 calc R . . . .
C75 C 0.7075(3) 0.4032(4) 0.8402(2) 0.0405(14) Uani 1 1 d . . . . .
H75 H 0.707295 0.365424 0.863461 0.049 Uiso 1 1 calc R . . . .
F14 F 0.6207(7) 0.6402(11) 0.5882(11) 0.086(5) Uani 0.635(13) 1 d . . P A 1
C74 C 0.7117(3) 0.4802(4) 0.8530(3) 0.0467(17) Uani 1 1 d . . . . .
H74 H 0.713032 0.494140 0.884930 0.056 Uiso 1 1 calc R . . . .
C88 C 0.3161(3) 0.5713(4) 0.6601(2) 0.0394(14) Uani 1 1 d . . . . .
H88 H 0.315871 0.592253 0.629872 0.047 Uiso 1 1 calc R . . . .
C73 C 0.7140(2) 0.5362(4) 0.8193(3) 0.0459(17) Uani 1 1 d . . . . .
H73 H 0.717168 0.587665 0.828560 0.055 Uiso 1 1 calc R . . . .
C23 C 0.4836(4) 0.7292(4) 0.7655(4) 0.066(2) Uani 1 1 d . . . . .
H23A H 0.453729 0.727542 0.737913 0.099 Uiso 1 1 calc GR . . . .
H23B H 0.496540 0.781391 0.771003 0.099 Uiso 1 1 calc GR . . . .
H23C H 0.469619 0.710747 0.793130 0.099 Uiso 1 1 calc GR . . . .
C104 C 0.4736(3) 0.3174(4) 0.9536(2) 0.053(2) Uani 1 1 d . . . . .
H104 H 0.472609 0.365605 0.967774 0.064 Uiso 1 1 calc R . . . .
C106 C 0.5166(3) 0.1952(5) 0.9530(2) 0.0478(18) Uani 1 1 d . . . . .
H106 H 0.543208 0.159123 0.966987 0.057 Uiso 1 1 calc R . . . .
C16 C 0.6416(3) 0.3860(5) 0.9864(2) 0.0534(19) Uani 1 1 d . . . . .
H16A H 0.641764 0.433029 0.968506 0.080 Uiso 1 1 calc GR . . . .
H16B H 0.673294 0.385809 1.012566 0.080 Uiso 1 1 calc GR . . . .
H16C H 0.607087 0.382503 0.998850 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.3536(4) 0.4455(5) 0.5193(3) 0.065(2) Uani 1 1 d . . . . .
H29A H 0.364483 0.491534 0.537435 0.098 Uiso 1 1 calc GR . . . .
H29B H 0.321441 0.456155 0.494663 0.098 Uiso 1 1 calc GR . . . .
H29C H 0.384527 0.428011 0.504833 0.098 Uiso 1 1 calc GR . . . .
C9 C 0.4325(4) -0.0726(4) 0.7820(3) 0.0538(18) Uani 1 1 d . . . . .
H9A H 0.461495 -0.074430 0.810183 0.081 Uiso 1 1 calc GR . . . .
H9B H 0.419935 -0.123994 0.773096 0.081 Uiso 1 1 calc GR . . . .
H9C H 0.401162 -0.042602 0.788524 0.081 Uiso 1 1 calc GR . . . .
C37 C 0.6959(3) 0.1757(4) 0.7632(3) 0.0459(16) Uani 1 1 d . . . . .
H37A H 0.720547 0.202953 0.788129 0.069 Uiso 1 1 calc GR . . . .
H37B H 0.701508 0.121192 0.767723 0.069 Uiso 1 1 calc GR . . . .
H37C H 0.657235 0.188317 0.764368 0.069 Uiso 1 1 calc GR . . . .
C40 C 0.6453(3) 0.4744(4) 0.6632(2) 0.0477(17) Uani 1 1 d . . . . .
H40A H 0.613248 0.472522 0.679697 0.057 Uiso 1 1 calc R . . . .
H40B H 0.658776 0.527247 0.664225 0.057 Uiso 1 1 calc R . . . .
C105 C 0.5143(3) 0.2644(5) 0.9732(3) 0.061(2) Uani 1 1 d . . . . .
H105 H 0.540217 0.277093 1.000697 0.073 Uiso 1 1 calc R . . . .
C8 C 0.4515(4) -0.0807(4) 0.6986(3) 0.059(2) Uani 1 1 d . . . . .
H8A H 0.424887 -0.056207 0.673778 0.088 Uiso 1 1 calc GR . . . .
H8B H 0.439248 -0.132403 0.703264 0.088 Uiso 1 1 calc GR . . . .
H8C H 0.488107 -0.081982 0.689511 0.088 Uiso 1 1 calc GR . . . .
C15 C 0.6825(3) 0.2572(5) 0.9730(2) 0.0516(18) Uani 1 1 d . . . . .
H15A H 0.662618 0.209609 0.965041 0.077 Uiso 1 1 calc GR . . . .
H15B H 0.693664 0.261059 1.007259 0.077 Uiso 1 1 calc GR . . . .
H15C H 0.715580 0.258470 0.958370 0.077 Uiso 1 1 calc GR . . . .
C39 C 0.6261(4) 0.4501(5) 0.6108(3) 0.061(2) Uani 1 1 d . . . . .
H39A H 0.648452 0.476974 0.590730 0.073 Uiso 1 1 calc R . . . .
H39B H 0.586710 0.464397 0.600310 0.073 Uiso 1 1 calc R . . . .
F11 F 0.6645(4) 0.7277(6) 0.5468(4) 0.088(4) Uani 0.635(13) 1 d . . P A 1
C30 C 0.2876(3) 0.3405(5) 0.5371(3) 0.066(3) Uani 1 1 d . . . . .
H30A H 0.297481 0.289268 0.528685 0.099 Uiso 1 1 calc GR . . . .
H30B H 0.263952 0.364048 0.509911 0.099 Uiso 1 1 calc GR . . . .
H30C H 0.267443 0.338028 0.563405 0.099 Uiso 1 1 calc GR . . . .
F9 F 0.7169(4) 0.6420(6) 0.5926(4) 0.090(3) Uani 0.635(13) 1 d . . P A 1
F10 F 0.7144(6) 0.7651(7) 0.6169(5) 0.093(4) Uani 0.635(13) 1 d . . P A 1
C38 C 0.6318(3) 0.1127(4) 0.6641(4) 0.062(2) Uani 1 1 d . . . . .
H38A H 0.602181 0.130034 0.680193 0.094 Uiso 1 1 calc GR . . . .
H38B H 0.646322 0.064321 0.677465 0.094 Uiso 1 1 calc GR . . . .
H38C H 0.616949 0.106284 0.630463 0.094 Uiso 1 1 calc GR . . . .
C112 C 0.1542(4) 0.4754(5) 0.5555(3) 0.065(2) Uani 1 1 d . . . . .
H11A H 0.126024 0.443661 0.566719 0.078 Uiso 1 1 calc R . . . .
H11B H 0.191289 0.458444 0.571725 0.078 Uiso 1 1 calc R . . . .
F7 F 0.6193(6) 0.7597(8) 0.6059(8) 0.124(6) Uani 0.635(13) 1 d . . P A 1
C22 C 0.5869(4) 0.7147(5) 0.7628(5) 0.100(4) Uani 1 1 d . . . . .
H22A H 0.606623 0.706493 0.795058 0.150 Uiso 1 1 calc GR . . . .
H22B H 0.584170 0.768995 0.756258 0.150 Uiso 1 1 calc GR . . . .
H22C H 0.607359 0.690255 0.740694 0.150 Uiso 1 1 calc GR . . . .
Cl12 Cl 0.4455(2) 0.7367(3) 0.63026(15) 0.170(2) Uani 1 1 d . . . . .
Cl13 Cl 0.4822(2) 0.5905(2) 0.6044(2) 0.172(2) Uani 1 1 d . . . . .
C110 C 0.5023(7) 0.6804(8) 0.6228(7) 0.145(7) Uani 1 1 d . . . . .
H11E H 0.521594 0.704293 0.599275 0.174 Uiso 1 1 calc R . . . .
H11F H 0.528785 0.677447 0.652953 0.174 Uiso 1 1 calc R . . . .
C53 C 0.6643(8) 0.3283(10) 0.5493(5) 0.030(5) Uani 0.52(6) 1 d . . P B 1
C48 C 0.6476(6) 0.2668(11) 0.5185(5) 0.036(4) Uani 0.52(6) 1 d G . P B 1
H48 H 0.621153 0.231517 0.525551 0.043 Uiso 0.52(6) 1 calc R . P B 1
C49 C 0.6705(8) 0.2580(12) 0.4771(5) 0.042(4) Uani 0.52(6) 1 d G . P B 1
H49 H 0.659378 0.216854 0.456452 0.050 Uiso 0.52(6) 1 calc R . P B 1
C50 C 0.7101(10) 0.3107(11) 0.4665(6) 0.043(5) Uani 0.52(6) 1 d G . P B 1
H50 H 0.725418 0.304868 0.438756 0.052 Uiso 0.52(6) 1 calc R . P B 1
C51 C 0.7268(10) 0.3723(9) 0.4973(9) 0.038(5) Uani 0.52(6) 1 d G . P B 1
H51 H 0.753233 0.407545 0.490159 0.045 Uiso 0.52(6) 1 calc R . P B 1
C52 C 0.7039(9) 0.3810(9) 0.5387(8) 0.036(5) Uani 0.52(6) 1 d G . P B 1
H52 H 0.715008 0.422209 0.559258 0.043 Uiso 0.52(6) 1 calc R . P B 1
C66 C 0.7777(6) 0.5010(6) 0.6520(5) 0.048(4) Uani 0.69(3) 1 d . . P C 1
H66 H 0.745761 0.514407 0.629737 0.058 Uiso 0.69(3) 1 calc R . P C 1
C65 C 0.7726(4) 0.4529(6) 0.6903(5) 0.037(3) Uani 0.69(3) 1 d G . P C 1
C70 C 0.8204(4) 0.4329(5) 0.7236(6) 0.044(3) Uani 0.69(3) 1 d G . P C 1
H70 H 0.816949 0.400729 0.749173 0.052 Uiso 0.69(3) 1 calc R . P C 1
C69 C 0.8732(3) 0.4610(6) 0.7186(7) 0.060(5) Uani 0.69(3) 1 d G . P C 1
H69 H 0.905167 0.447580 0.740860 0.072 Uiso 0.69(3) 1 calc R . P C 1
C68 C 0.8783(5) 0.5091(7) 0.6803(7) 0.067(5) Uani 0.69(3) 1 d G . P C 1
H68 H 0.913683 0.527845 0.676986 0.081 Uiso 0.69(3) 1 calc R . P C 1
C67 C 0.8306(7) 0.5291(7) 0.6470(6) 0.081(8) Uani 0.69(3) 1 d G . P C 1
H67 H 0.833981 0.561259 0.621424 0.097 Uiso 0.69(3) 1 calc R . P C 1
Cl11 Cl 0.83888(14) 0.5198(2) 0.94401(11) 0.1145(12) Uani 1 1 d . . . . .
Cl10 Cl 0.8157(3) 0.3962(2) 1.0049(2) 0.230(4) Uani 1 1 d . . . . .
C109 C 0.8369(6) 0.4272(8) 0.9512(5) 0.113(5) Uani 1 1 d . . . . .
H10A H 0.874188 0.406487 0.950458 0.136 Uiso 1 1 calc R . . . .
H10B H 0.810984 0.405463 0.924235 0.136 Uiso 1 1 calc R . . . .
C59 C 0.7586(8) 0.4636(11) 0.6732(8) 0.030(7) Uani 0.31(3) 1 d . . P C 2
C64 C 0.8116(8) 0.4434(9) 0.6987(10) 0.031(6) Uani 0.31(3) 1 d G . P C 2
H64 H 0.814707 0.406091 0.722678 0.037 Uiso 0.31(3) 1 calc R . P C 2
C63 C 0.8599(8) 0.4789(11) 0.6885(11) 0.039(8) Uani 0.31(3) 1 d G . P C 2
H63 H 0.895355 0.465434 0.705573 0.047 Uiso 0.31(3) 1 calc R . P C 2
C62 C 0.8552(10) 0.5347(14) 0.6527(9) 0.055(13) Uani 0.31(3) 1 d G . P C 2
H62 H 0.887527 0.558480 0.645848 0.066 Uiso 0.31(3) 1 calc R . P C 2
C61 C 0.8022(12) 0.5549(14) 0.6272(7) 0.052(8) Uani 0.31(3) 1 d G . P C 2
H61 H 0.799051 0.592182 0.603228 0.062 Uiso 0.31(3) 1 calc R . P C 2
C60 C 0.7539(10) 0.5193(13) 0.6374(7) 0.034(7) Uani 0.31(3) 1 d G . P C 2
H60 H 0.718403 0.532839 0.620332 0.041 Uiso 0.31(3) 1 calc R . P C 2
C47 C 0.6716(9) 0.348(2) 0.5502(6) 0.056(8) Uani 0.48(6) 1 d . . P B 2
C58 C 0.7196(13) 0.3927(15) 0.5493(8) 0.044(6) Uani 0.48(6) 1 d G . P B 2
H58 H 0.733549 0.424917 0.575037 0.052 Uiso 0.48(6) 1 calc R . P B 2
C57 C 0.7469(15) 0.3890(17) 0.5100(9) 0.049(7) Uani 0.48(6) 1 d G . P B 2
H57 H 0.779010 0.418608 0.509459 0.059 Uiso 0.48(6) 1 calc R . P B 2
C56 C 0.7261(12) 0.341(3) 0.4716(5) 0.059(10) Uani 0.48(6) 1 d G . P B 2
H56 H 0.744280 0.338337 0.445314 0.071 Uiso 0.48(6) 1 calc R . P B 2
C55 C 0.6780(8) 0.297(3) 0.4725(8) 0.076(13) Uani 0.48(6) 1 d G . P B 2
H55 H 0.664089 0.264373 0.446745 0.091 Uiso 0.48(6) 1 calc R . P B 2
C54 C 0.6508(7) 0.300(3) 0.5117(10) 0.064(10) Uani 0.48(6) 1 d G . P B 2
H54 H 0.618627 0.270681 0.512322 0.077 Uiso 0.48(6) 1 calc R . P B 2
F12 F 0.672(2) 0.6693(18) 0.6586(16) 0.13(2) Uani 0.365(13) 1 d . . P A 2
P7 P 0.6539(6) 0.7189(7) 0.6205(4) 0.064(3) Uani 0.365(13) 1 d . . P A 2
F17 F 0.6302(12) 0.7655(13) 0.5730(9) 0.110(11) Uani 0.365(13) 1 d . . P A 2
F16 F 0.6733(9) 0.7985(9) 0.6466(7) 0.100(8) Uani 0.365(13) 1 d . . P A 2
F13 F 0.5948(9) 0.7313(14) 0.6359(8) 0.122(8) Uani 0.365(13) 1 d . . P A 2
F8 F 0.6402(15) 0.631(3) 0.5907(19) 0.107(12) Uani 0.365(13) 1 d . . P A 2
F15 F 0.7146(10) 0.710(2) 0.6106(8) 0.123(11) Uani 0.365(13) 1 d . . P A 2
C41 C 0.56182(16) 0.3113(4) 0.57726(16) 0.066(3) Uani 1 1 d . . . . .
C46 C 0.5331(2) 0.3461(4) 0.53568(17) 0.096(4) Uani 1 1 d G . . . .
H46 H 0.548543 0.388974 0.523081 0.115 Uiso 1 1 calc R . . . .
C45 C 0.4812(2) 0.3169(5) 0.51293(15) 0.118(6) Uani 1 1 d G . . . .
H45 H 0.461978 0.340201 0.485107 0.141 Uiso 1 1 calc R . . . .
C44 C 0.45809(18) 0.2529(5) 0.53176(19) 0.111(6) Uani 1 1 d G . . . .
H44 H 0.423387 0.233350 0.516540 0.134 Uiso 1 1 calc R . . . .
C43 C 0.4868(2) 0.2181(4) 0.57335(19) 0.085(4) Uani 1 1 d G . . . .
H43 H 0.471363 0.175270 0.585945 0.102 Uiso 1 1 calc R . . . .
C42 C 0.53870(19) 0.2473(3) 0.59610(14) 0.057(2) Uani 1 1 d G . . . .
H42 H 0.557929 0.224042 0.623920 0.069 Uiso 1 1 calc R . . . .


_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 2.089(5) . ?
Ru1 N7 2.091(5) . ?
Ru1 N9 2.099(4) . ?
Ru1 N5 2.098(4) . ?
Ru1 C2 2.063(5) . ?
Ru1 C1 2.062(6) . ?
Fe2 P3 2.2036(15) . ?
Fe2 P4 2.1928(14) . ?
Fe2 N2 1.949(4) . ?
Fe2 C78 2.088(5) . ?
Fe2 C79 2.136(5) . ?
Fe2 C80 2.140(5) . ?
Fe2 C77 2.107(5) . ?
Fe2 C81 2.093(5) . ?
Fe1 P2 2.2016(17) . ?
Fe1 P1 2.1920(17) . ?
Fe1 N1 1.945(4) . ?
Fe1 C33 2.127(6) . ?
Fe1 C31 2.092(5) . ?
Fe1 C32 2.099(5) . ?
Fe1 C34 2.117(6) . ?
Fe1 C35 2.074(6) . ?
P3 C91 1.821(5) . ?
P3 C85 1.836(5) . ?
P3 C02M 1.842(5) . ?
P4 C103 1.840(6) . ?
P4 C01S 1.862(5) . ?
P4 C97 1.839(3) . ?
P2 C71 1.828(6) . ?
P2 C40 1.828(7) . ?
P2 C65 1.868(6) . ?
P2 C59 1.822(12) . ?
P5 F4 1.601(4) . ?
P5 F2 1.599(4) . ?
P5 F1 1.587(4) . ?
P5 F6 1.598(4) . ?
P5 F3 1.593(4) . ?
P5 F5 1.598(4) . ?
P1 C39 1.851(8) . ?
P1 C53 1.842(12) . ?
P1 C47 1.900(19) . ?
P1 C41 1.850(4) . ?
Cl14 C112 1.732(8) . ?
Cl15 C112 1.757(9) . ?
Cl16 C111 1.729(8) . ?
Cl17 C111 1.736(7) . ?
P6 F18 1.76(2) . ?
P6 F14 1.565(18) . ?
P6 F11 1.572(12) . ?
P6 F9 1.578(12) . ?
P6 F10 1.562(11) . ?
P6 F7 1.602(14) . ?
N3 C7 1.365(7) . ?
N3 C3 1.355(7) . ?
N1 C1 1.134(7) . ?
N2 C2 1.155(7) . ?
N7 C17 1.355(7) . ?
N7 C21 1.347(7) . ?
N9 C28 1.346(6) . ?
N9 C24 1.344(7) . ?
N5 C14 1.338(7) . ?
N5 C10 1.354(7) . ?
C91 C96 1.399(7) . ?
C91 C92 1.404(7) . ?
C96 H96 0.9300 . ?
C96 C95 1.382(8) . ?
C78 H78 0.9300 . ?
C78 C79 1.423(7) . ?
C78 C77 1.435(7) . ?
C33 C32 1.409(8) . ?
C33 C34 1.420(8) . ?
C33 C37 1.496(8) . ?
C79 C80 1.425(7) . ?
C79 C83 1.482(7) . ?
C31 C32 1.421(8) . ?
C31 C35 1.442(8) . ?
C31 C36 1.485(8) . ?
C32 H32 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.373(7) . ?
C27 C26 1.409(8) . ?
N8 C19 1.367(9) . ?
N8 C23 1.438(10) . ?
N8 C22 1.472(11) . ?
C85 C86 1.395(8) . ?
C85 C90 1.393(8) . ?
C80 C81 1.409(7) . ?
C80 C84 1.493(7) . ?
N6 C12 1.364(7) . ?
N6 C16 1.438(9) . ?
N6 C15 1.450(8) . ?
N4 C5 1.365(8) . ?
N4 C9 1.444(9) . ?
N4 C8 1.453(9) . ?
C77 C81 1.443(7) . ?
C77 C82 1.480(8) . ?
C92 H92 0.9300 . ?
C92 C93 1.375(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.370(8) . ?
C103 C108 1.354(9) . ?
C103 C104 1.407(8) . ?
C108 H108 0.9300 . ?
C108 C107 1.384(8) . ?
C86 H86 0.9300 . ?
C86 C87 1.389(8) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.378(8) . ?
C4 C5 1.407(9) . ?
C28 H28 0.9300 . ?
C26 C25 1.408(8) . ?
C26 N10 1.366(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.409(8) . ?
C11 C10 1.371(7) . ?
C81 H81 0.9300 . ?
C76 H76 0.9300 . ?
C76 C71 1.386(9) . ?
C76 C75 1.395(9) . ?
C90 H90 0.9300 . ?
C90 C89 1.387(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.356(9) . ?
C25 H25 0.9300 . ?
C25 C24 1.358(8) . ?
C01S H01A 0.9700 . ?
C01S H01B 0.9700 . ?
C01S C02M 1.535(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.372(9) . ?
C87 H87 0.9300 . ?
C87 C88 1.394(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.396(8) . ?
C3 H3 0.9300 . ?
C71 C72 1.406(8) . ?
C34 C35 1.404(9) . ?
C34 C38 1.512(9) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C35 H35 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.367(8) . ?
C95 H95 0.9300 . ?
C95 C94 1.378(9) . ?
C72 H72 0.9300 . ?
C72 C73 1.388(10) . ?
N10 C29 1.450(9) . ?
N10 C30 1.458(8) . ?
C19 C18 1.407(9) . ?
C19 C20 1.393(9) . ?
C93 H93 0.9300 . ?
C93 C94 1.383(9) . ?
C12 C13 1.403(8) . ?
C102 H102 0.9300 . ?
C102 C97 1.3900 . ?
C102 C101 1.3900 . ?
C97 C98 1.3900 . ?
C98 H98 0.9300 . ?
C98 C99 1.3900 . ?
C99 H99 0.9300 . ?
C99 C100 1.3900 . ?
C100 H100 0.9300 . ?
C100 C101 1.3900 . ?
C101 H101 0.9300 . ?
C10 H10 0.9300 . ?
C94 H94 0.9300 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C107 H107 0.9300 . ?
C107 C106 1.379(10) . ?
C24 H24 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C89 H89 0.9300 . ?
C89 C88 1.375(9) . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C02M H02A 0.9700 . ?
C02M H02B 0.9700 . ?
C18 H18 0.9300 . ?
C13 H13 0.9300 . ?
C20 H20 0.9300 . ?
C75 H75 0.9300 . ?
C75 C74 1.383(9) . ?
C74 H74 0.9300 . ?
C74 C73 1.368(11) . ?
C88 H88 0.9300 . ?
C73 H73 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C104 H104 0.9300 . ?
C104 C105 1.382(10) . ?
C106 H106 0.9300 . ?
C106 C105 1.336(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.532(10) . ?
C105 H105 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C112 H11A 0.9700 . ?
C112 H11B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
Cl12 C110 1.721(15) . ?
Cl13 C110 1.685(14) . ?
C110 H11E 0.9700 . ?
C110 H11F 0.9700 . ?
C53 C48 1.3900 . ?
C53 C52 1.3900 . ?
C48 H48 0.9300 . ?
C48 C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C52 1.3900 . ?
C52 H52 0.9300 . ?
C66 H66 0.9300 . ?
C66 C65 1.3900 . ?
C66 C67 1.3900 . ?
C65 C70 1.3900 . ?
C70 H70 0.9300 . ?
C70 C69 1.3900 . ?
C69 H69 0.9300 . ?
C69 C68 1.3900 . ?
C68 H68 0.9300 . ?
C68 C67 1.3900 . ?
C67 H67 0.9300 . ?
Cl11 C109 1.619(14) . ?
Cl10 C109 1.770(12) . ?
C109 H10A 0.9700 . ?
C109 H10B 0.9700 . ?
C59 C64 1.3900 . ?
C59 C60 1.3900 . ?
C64 H64 0.9300 . ?
C64 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C61 1.3900 . ?
C61 H61 0.9300 . ?
C61 C60 1.3900 . ?
C60 H60 0.9300 . ?
C47 C58 1.3900 . ?
C47 C54 1.3900 . ?
C58 H58 0.9300 . ?
C58 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 C56 1.3900 . ?
C56 H56 0.9300 . ?
C56 C55 1.3900 . ?
C55 H55 0.9300 . ?
C55 C54 1.3900 . ?
C54 H54 0.9300 . ?
F12 P7 1.38(3) . ?
P7 F17 1.584(19) . ?
P7 F16 1.595(19) . ?
P7 F13 1.57(3) . ?
P7 F8 1.74(5) . ?
P7 F15 1.54(3) . ?
C41 C46 1.3900 . ?
C41 C42 1.3900 . ?
C46 H46 0.9300 . ?
C46 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C42 1.3900 . ?
C42 H42 0.9300 . ?

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 N7 179.69(17) . . ?
N3 Ru1 N9 92.20(17) . . ?
N3 Ru1 N5 91.49(17) . . ?
N7 Ru1 N9 88.08(17) . . ?
N7 Ru1 N5 88.22(17) . . ?
N5 Ru1 N9 176.17(18) . . ?
C2 Ru1 N3 88.95(18) . . ?
C2 Ru1 N7 90.93(18) . . ?
C2 Ru1 N9 89.26(17) . . ?
C2 Ru1 N5 89.77(18) . . ?
C1 Ru1 N3 89.88(19) . . ?
C1 Ru1 N7 90.24(19) . . ?
C1 Ru1 N9 90.10(17) . . ?
C1 Ru1 N5 90.95(18) . . ?
C1 Ru1 C2 178.6(2) . . ?
P4 Fe2 P3 85.64(5) . . ?
N2 Fe2 P3 88.48(13) . . ?
N2 Fe2 P4 89.81(12) . . ?
N2 Fe2 C78 126.17(19) . . ?
N2 Fe2 C79 93.94(19) . . ?
N2 Fe2 C80 95.25(18) . . ?
N2 Fe2 C77 160.17(19) . . ?
N2 Fe2 C81 128.13(19) . . ?
C78 Fe2 P3 145.28(15) . . ?
C78 Fe2 P4 91.83(14) . . ?
C78 Fe2 C79 39.4(2) . . ?
C78 Fe2 C80 65.69(19) . . ?
C78 Fe2 C77 40.0(2) . . ?
C78 Fe2 C81 66.1(2) . . ?
C79 Fe2 P3 157.59(14) . . ?
C79 Fe2 P4 116.60(14) . . ?
C79 Fe2 C80 38.94(19) . . ?
C80 Fe2 P3 118.66(15) . . ?
C80 Fe2 P4 155.22(15) . . ?
C77 Fe2 P3 107.09(15) . . ?
C77 Fe2 P4 103.26(15) . . ?
C77 Fe2 C79 67.0(2) . . ?
C77 Fe2 C80 66.7(2) . . ?
C81 Fe2 P3 95.52(15) . . ?
C81 Fe2 P4 142.03(15) . . ?
C81 Fe2 C79 65.6(2) . . ?
C81 Fe2 C80 38.9(2) . . ?
C81 Fe2 C77 40.2(2) . . ?
P1 Fe1 P2 86.76(7) . . ?
N1 Fe1 P2 88.26(14) . . ?
N1 Fe1 P1 91.32(13) . . ?
N1 Fe1 C33 92.6(2) . . ?
N1 Fe1 C31 158.9(2) . . ?
N1 Fe1 C32 123.1(2) . . ?
N1 Fe1 C34 95.9(2) . . ?
N1 Fe1 C35 130.4(2) . . ?
C33 Fe1 P2 120.29(17) . . ?
C33 Fe1 P1 152.76(17) . . ?
C31 Fe1 P2 103.50(17) . . ?
C31 Fe1 P1 106.63(16) . . ?
C31 Fe1 C33 66.4(2) . . ?
C31 Fe1 C32 39.6(2) . . ?
C31 Fe1 C34 67.0(2) . . ?
C32 Fe1 P2 94.63(16) . . ?
C32 Fe1 P1 145.58(16) . . ?
C32 Fe1 C33 38.9(2) . . ?
C32 Fe1 C34 65.8(2) . . ?
C34 Fe1 P2 158.96(18) . . ?
C34 Fe1 P1 113.67(18) . . ?
C34 Fe1 C33 39.1(2) . . ?
C35 Fe1 P2 141.38(19) . . ?
C35 Fe1 P1 91.64(18) . . ?
C35 Fe1 C33 65.6(2) . . ?
C35 Fe1 C31 40.5(2) . . ?
C35 Fe1 C32 66.3(2) . . ?
C35 Fe1 C34 39.1(3) . . ?
C91 P3 Fe2 119.68(17) . . ?
C91 P3 C85 99.3(2) . . ?
C91 P3 C02M 105.7(2) . . ?
C85 P3 Fe2 121.08(18) . . ?
C85 P3 C02M 102.5(2) . . ?
C02M P3 Fe2 106.53(17) . . ?
C103 P4 Fe2 119.2(2) . . ?
C103 P4 C01S 104.0(3) . . ?
C01S P4 Fe2 110.96(17) . . ?
C97 P4 Fe2 118.69(16) . . ?
C97 P4 C103 98.4(2) . . ?
C97 P4 C01S 103.4(2) . . ?
C71 P2 Fe1 119.6(2) . . ?
C71 P2 C65 94.8(4) . . ?
C40 P2 Fe1 106.2(3) . . ?
C40 P2 C71 102.9(3) . . ?
C40 P2 C65 110.5(5) . . ?
C65 P2 Fe1 121.3(3) . . ?
C59 P2 Fe1 121.4(6) . . ?
C59 P2 C71 107.1(7) . . ?
C59 P2 C40 94.9(8) . . ?
F2 P5 F4 178.9(2) . . ?
F1 P5 F4 90.4(2) . . ?
F1 P5 F2 90.2(2) . . ?
F1 P5 F6 90.1(2) . . ?
F1 P5 F3 179.6(3) . . ?
F1 P5 F5 89.9(3) . . ?
F6 P5 F4 89.7(2) . . ?
F6 P5 F2 91.2(2) . . ?
F6 P5 F5 179.2(3) . . ?
F3 P5 F4 89.2(2) . . ?
F3 P5 F2 90.2(2) . . ?
F3 P5 F6 89.9(3) . . ?
F3 P5 F5 90.1(3) . . ?
F5 P5 F4 89.5(2) . . ?
F5 P5 F2 89.6(2) . . ?
C39 P1 Fe1 110.3(2) . . ?
C39 P1 C47 97.3(12) . . ?
C53 P1 Fe1 117.4(6) . . ?
C53 P1 C39 107.9(6) . . ?
C53 P1 C41 95.5(6) . . ?
C47 P1 Fe1 118.6(7) . . ?
C41 P1 Fe1 119.76(19) . . ?
C41 P1 C39 104.3(3) . . ?
C41 P1 C47 103.5(8) . . ?
F14 P6 F18 87.5(13) . . ?
F14 P6 F11 93.5(12) . . ?
F14 P6 F9 93.5(9) . . ?
F14 P6 F7 84.7(10) . . ?
F11 P6 F18 178.7(9) . . ?
F11 P6 F9 89.0(7) . . ?
F11 P6 F7 88.9(8) . . ?
F9 P6 F18 91.6(11) . . ?
F9 P6 F7 177.1(10) . . ?
F10 P6 F18 88.7(9) . . ?
F10 P6 F14 173.9(15) . . ?
F10 P6 F11 90.2(7) . . ?
F10 P6 F9 91.4(8) . . ?
F10 P6 F7 90.6(9) . . ?
F7 P6 F18 90.6(14) . . ?
C7 N3 Ru1 121.8(4) . . ?
C3 N3 Ru1 123.8(4) . . ?
C3 N3 C7 114.4(5) . . ?
C1 N1 Fe1 178.9(5) . . ?
C2 N2 Fe2 177.9(4) . . ?
C17 N7 Ru1 122.5(4) . . ?
C21 N7 Ru1 123.4(4) . . ?
C21 N7 C17 114.1(5) . . ?
C28 N9 Ru1 122.4(4) . . ?
C24 N9 Ru1 121.4(3) . . ?
C24 N9 C28 115.7(4) . . ?
C14 N5 Ru1 120.5(3) . . ?
C14 N5 C10 115.6(4) . . ?
C10 N5 Ru1 123.8(4) . . ?
C96 C91 P3 123.8(4) . . ?
C96 C91 C92 117.6(5) . . ?
C92 C91 P3 118.5(4) . . ?
C91 C96 H96 119.5 . . ?
C95 C96 C91 120.9(5) . . ?
C95 C96 H96 119.5 . . ?
Fe2 C78 H78 123.8 . . ?
C79 C78 Fe2 72.1(3) . . ?
C79 C78 H78 125.0 . . ?
C79 C78 C77 109.9(4) . . ?
C77 C78 Fe2 70.7(3) . . ?
C77 C78 H78 125.0 . . ?
C32 C33 Fe1 69.4(3) . . ?
C32 C33 C34 108.2(5) . . ?
C32 C33 C37 127.1(6) . . ?
C34 C33 Fe1 70.1(4) . . ?
C34 C33 C37 124.6(6) . . ?
C37 C33 Fe1 129.3(4) . . ?
C78 C79 Fe2 68.5(3) . . ?
C78 C79 C80 107.3(4) . . ?
C78 C79 C83 128.2(5) . . ?
C80 C79 Fe2 70.7(3) . . ?
C80 C79 C83 124.2(5) . . ?
C83 C79 Fe2 131.1(4) . . ?
C32 C31 Fe1 70.4(3) . . ?
C32 C31 C35 105.6(5) . . ?
C32 C31 C36 127.1(6) . . ?
C35 C31 Fe1 69.1(3) . . ?
C35 C31 C36 126.7(6) . . ?
C36 C31 Fe1 131.5(4) . . ?
Fe1 C32 H32 124.7 . . ?
C33 C32 Fe1 71.6(3) . . ?
C33 C32 C31 109.3(5) . . ?
C33 C32 H32 125.3 . . ?
C31 C32 Fe1 69.9(3) . . ?
C31 C32 H32 125.3 . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
C19 N8 C23 120.3(7) . . ?
C19 N8 C22 119.2(6) . . ?
C23 N8 C22 119.2(7) . . ?
C86 C85 P3 119.9(4) . . ?
C90 C85 P3 120.7(4) . . ?
C90 C85 C86 119.3(5) . . ?
C79 C80 Fe2 70.3(3) . . ?
C79 C80 C84 124.8(5) . . ?
C81 C80 Fe2 68.7(3) . . ?
C81 C80 C79 107.9(4) . . ?
C81 C80 C84 127.1(5) . . ?
C84 C80 Fe2 130.3(4) . . ?
C12 N6 C16 120.3(5) . . ?
C12 N6 C15 119.9(6) . . ?
C16 N6 C15 119.7(5) . . ?
C5 N4 C9 120.5(6) . . ?
C5 N4 C8 120.2(6) . . ?
C9 N4 C8 118.3(6) . . ?
C78 C77 Fe2 69.3(3) . . ?
C78 C77 C81 104.9(4) . . ?
C78 C77 C82 127.4(5) . . ?
C81 C77 Fe2 69.4(3) . . ?
C81 C77 C82 126.9(5) . . ?
C82 C77 Fe2 133.3(4) . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.7(5) . . ?
C93 C92 H92 119.7 . . ?
N2 C2 Ru1 179.0(4) . . ?
N3 C7 H7 117.7 . . ?
N3 C7 C6 124.7(5) . . ?
C6 C7 H7 117.7 . . ?
C108 C103 P4 120.9(4) . . ?
C108 C103 C104 118.0(6) . . ?
C104 C103 P4 120.8(5) . . ?
C103 C108 H108 119.7 . . ?
C103 C108 C107 120.7(6) . . ?
C107 C108 H108 119.7 . . ?
C85 C86 H86 119.7 . . ?
C87 C86 C85 120.5(5) . . ?
C87 C86 H86 119.7 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
N9 C28 C27 124.4(5) . . ?
N9 C28 H28 117.8 . . ?
C27 C28 H28 117.8 . . ?
C25 C26 C27 115.8(5) . . ?
N10 C26 C27 122.0(5) . . ?
N10 C26 C25 122.2(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(5) . . ?
Fe2 C81 H81 123.7 . . ?
C80 C81 Fe2 72.4(3) . . ?
C80 C81 C77 110.0(4) . . ?
C80 C81 H81 125.0 . . ?
C77 C81 Fe2 70.4(3) . . ?
C77 C81 H81 125.0 . . ?
C71 C76 H76 119.8 . . ?
C71 C76 C75 120.4(6) . . ?
C75 C76 H76 119.8 . . ?
C85 C90 H90 120.0 . . ?
C89 C90 C85 120.1(6) . . ?
C89 C90 H90 120.0 . . ?
N7 C17 H17 117.6 . . ?
N7 C17 C18 124.8(5) . . ?
C18 C17 H17 117.6 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25 119.9 . . ?
P4 C01S H01A 109.5 . . ?
P4 C01S H01B 109.5 . . ?
H01A C01S H01B 108.1 . . ?
C02M C01S P4 110.7(3) . . ?
C02M C01S H01A 109.5 . . ?
C02M C01S H01B 109.5 . . ?
N7 C21 H21 117.4 . . ?
N7 C21 C20 125.1(5) . . ?
C20 C21 H21 117.4 . . ?
C86 C87 H87 120.4 . . ?
C86 C87 C88 119.2(5) . . ?
C88 C87 H87 120.4 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.4(5) . . ?
C5 C6 H6 119.8 . . ?
N1 C1 Ru1 178.2(5) . . ?
N3 C3 C4 124.4(5) . . ?
N3 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C76 C71 P2 120.7(4) . . ?
C76 C71 C72 119.3(6) . . ?
C72 C71 P2 120.0(5) . . ?
C33 C34 Fe1 70.8(3) . . ?
C33 C34 C38 125.2(7) . . ?
C35 C34 Fe1 68.8(4) . . ?
C35 C34 C33 107.5(5) . . ?
C35 C34 C38 126.8(6) . . ?
C38 C34 Fe1 132.2(5) . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Fe1 C35 H35 123.8 . . ?
C31 C35 Fe1 70.4(3) . . ?
C31 C35 H35 125.3 . . ?
C34 C35 Fe1 72.1(4) . . ?
C34 C35 C31 109.4(5) . . ?
C34 C35 H35 125.3 . . ?
N4 C5 C4 122.4(6) . . ?
N4 C5 C6 122.0(6) . . ?
C6 C5 C4 115.6(5) . . ?
N5 C14 H14 117.7 . . ?
N5 C14 C13 124.5(5) . . ?
C13 C14 H14 117.7 . . ?
C96 C95 H95 119.7 . . ?
C94 C95 C96 120.5(5) . . ?
C94 C95 H95 119.7 . . ?
C71 C72 H72 120.2 . . ?
C73 C72 C71 119.6(6) . . ?
C73 C72 H72 120.2 . . ?
C26 N10 C29 120.2(5) . . ?
C26 N10 C30 118.9(5) . . ?
C29 N10 C30 120.4(5) . . ?
N8 C19 C18 122.6(6) . . ?
N8 C19 C20 122.2(6) . . ?
C20 C19 C18 115.3(6) . . ?
C92 C93 H93 119.6 . . ?
C92 C93 C94 120.9(5) . . ?
C94 C93 H93 119.6 . . ?
N6 C12 C11 122.7(5) . . ?
N6 C12 C13 121.5(5) . . ?
C13 C12 C11 115.8(5) . . ?
C97 C102 H102 120.0 . . ?
C97 C102 C101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C97 P4 120.0(2) . . ?
C98 C97 P4 120.0(2) . . ?
C98 C97 C102 120.0 . . ?
C97 C98 H98 120.0 . . ?
C97 C98 C99 120.0 . . ?
C99 C98 H98 120.0 . . ?
C98 C99 H99 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C99 C100 H100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C101 C100 H100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
N5 C10 C11 124.1(5) . . ?
N5 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
C95 C94 C93 119.2(5) . . ?
C95 C94 H94 120.4 . . ?
C93 C94 H94 120.4 . . ?
C80 C84 H84A 109.5 . . ?
C80 C84 H84B 109.5 . . ?
C80 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C108 C107 H107 119.8 . . ?
C106 C107 C108 120.5(7) . . ?
C106 C107 H107 119.8 . . ?
N9 C24 C25 124.4(5) . . ?
N9 C24 H24 117.8 . . ?
C25 C24 H24 117.8 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C90 C89 H89 119.9 . . ?
C88 C89 C90 120.2(6) . . ?
C88 C89 H89 119.9 . . ?
Cl16 C111 Cl17 111.9(4) . . ?
Cl16 C111 H11C 109.2 . . ?
Cl16 C111 H11D 109.2 . . ?
Cl17 C111 H11C 109.2 . . ?
Cl17 C111 H11D 109.2 . . ?
H11C C111 H11D 107.9 . . ?
P3 C02M H02A 109.4 . . ?
P3 C02M H02B 109.4 . . ?
C01S C02M P3 111.3(4) . . ?
C01S C02M H02A 109.4 . . ?
C01S C02M H02B 109.4 . . ?
H02A C02M H02B 108.0 . . ?
C17 C18 C19 120.5(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C76 C75 H75 120.3 . . ?
C74 C75 C76 119.5(7) . . ?
C74 C75 H75 120.3 . . ?
C75 C74 H74 119.6 . . ?
C73 C74 C75 120.8(7) . . ?
C73 C74 H74 119.6 . . ?
C87 C88 H88 119.7 . . ?
C89 C88 C87 120.7(5) . . ?
C89 C88 H88 119.7 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.4(6) . . ?
C74 C73 H73 119.8 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C103 C104 H104 119.7 . . ?
C105 C104 C103 120.6(7) . . ?
C105 C104 H104 119.7 . . ?
C107 C106 H106 120.1 . . ?
C105 C106 C107 119.8(6) . . ?
C105 C106 H106 120.1 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N10 C29 H29A 109.5 . . ?
N10 C29 H29B 109.5 . . ?
N10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P2 C40 H40A 109.2 . . ?
P2 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C39 C40 P2 111.9(5) . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C104 C105 H105 119.8 . . ?
C106 C105 C104 120.4(6) . . ?
C106 C105 H105 119.8 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C39 H39A 109.4 . . ?
P1 C39 H39B 109.4 . . ?
C40 C39 P1 111.0(5) . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
N10 C30 H30A 109.5 . . ?
N10 C30 H30B 109.5 . . ?
N10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl14 C112 Cl15 111.8(5) . . ?
Cl14 C112 H11A 109.2 . . ?
Cl14 C112 H11B 109.2 . . ?
Cl15 C112 H11A 109.2 . . ?
Cl15 C112 H11B 109.2 . . ?
H11A C112 H11B 107.9 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Cl12 C110 H11E 109.2 . . ?
Cl12 C110 H11F 109.2 . . ?
Cl13 C110 Cl12 112.0(10) . . ?
Cl13 C110 H11E 109.2 . . ?
Cl13 C110 H11F 109.2 . . ?
H11E C110 H11F 107.9 . . ?
C48 C53 P1 122.1(8) . . ?
C48 C53 C52 120.0 . . ?
C52 C53 P1 117.9(8) . . ?
C53 C48 H48 120.0 . . ?
C53 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C65 P2 119.1(5) . . ?
C70 C65 P2 120.9(5) . . ?
C70 C65 C66 120.0 . . ?
C65 C70 H70 120.0 . . ?
C65 C70 C69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
Cl11 C109 Cl10 115.4(6) . . ?
Cl11 C109 H10A 108.4 . . ?
Cl11 C109 H10B 108.4 . . ?
Cl10 C109 H10A 108.4 . . ?
Cl10 C109 H10B 108.4 . . ?
H10A C109 H10B 107.5 . . ?
C64 C59 P2 112.1(9) . . ?
C64 C59 C60 120.0 . . ?
C60 C59 P2 127.9(9) . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C58 C47 P1 123.3(10) . . ?
C58 C47 C54 120.0 . . ?
C54 C47 P1 116.6(11) . . ?
C47 C58 H58 120.0 . . ?
C47 C58 C57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C47 C54 H54 120.0 . . ?
C55 C54 C47 120.0 . . ?
C55 C54 H54 120.0 . . ?
F12 P7 F17 172(2) . . ?
F12 P7 F16 99(2) . . ?
F12 P7 F13 92(2) . . ?
F12 P7 F8 81(2) . . ?
F12 P7 F15 85(3) . . ?
F17 P7 F16 88.9(12) . . ?
F17 P7 F8 91.6(18) . . ?
F16 P7 F8 174(2) . . ?
F13 P7 F17 87.8(17) . . ?
F13 P7 F16 87.5(15) . . ?
F13 P7 F8 98.7(17) . . ?
F15 P7 F17 96.0(18) . . ?
F15 P7 F16 88.0(15) . . ?
F15 P7 F13 174.1(16) . . ?
F15 P7 F8 86(2) . . ?
C46 C41 P1 119.4(3) . . ?
C46 C41 C42 120.0 . . ?
C42 C41 P1 120.3(3) . . ?
C41 C46 H46 120.0 . . ?
C41 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 313 120 ' '
2 0.000 0.000 0.500 219 97 ' '
3 0.681 0.015 0.174 10 0 ' '
4 0.500 0.500 0.000 219 97 ' '
5 0.000 0.500 1.000 313 120 ' '
6 0.181 0.485 0.674 10 0 ' '
7 0.819 0.515 0.326 11 0 ' '
8 0.319 0.984 0.826 11 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.243
_oxdiff_exptl_absorpt_empirical_full_min 0.326
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Efflorescent,Oxygen-sensitive
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2103458'
loop_
_audit_author_name
_audit_author_address
'Yu-Ying Yang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H118 Fe2 N10 P4 Ru, 4(F6 P)'
_chemical_formula_sum            'C102 H118 F24 Fe2 N10 P8 Ru'
_chemical_formula_weight         2400.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.158(3)
_cell_length_b                   31.130(7)
_cell_length_c                   31.153(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.169(5)
_cell_angle_gamma                90
_cell_volume                     12727(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35501
_cell_measurement_temperature    232
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1675
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5602
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            79976
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_temperature      232
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14904
_reflns_number_total             21556
_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., 2008)
;
_computing_data_collection       
;
CrystalClear (Rigaku Inc., 2008)
;
_computing_data_reduction        
;
CrystalClear (Rigaku Inc., 2008)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.570
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         21556
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0868
_refine_ls_restrained_S_all      1.040
_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)+(0.1427P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2626
_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
 P2-F3 = P2-F4 = P2-F5 = P2-F6 = P2-F7 = P2-F8
 1.65 with sigma of 0.02
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
 P2-F3 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C01A(H01C,H01D), C01L(H01G,H01H), C01M(H01K,H01L)
5.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00S(H00S), C00X(H00X), C00Y(H00Y), C010(H010), C013(H013),
 C015(H015), C018(H018), C019(H019), C01B(H01E), C01E(H01F), C01I(H01I),
 C01J(H01J), C01N(H01N), C01O(H01O), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01X(H01X), C01Y(H01Y), C021(H021), C022(H022),
 C023(H023), C024(H024), C025(H025), C027(H027), C02B(H02D), C02D(H02H),
 C02E(H02I), C02G(H02M), C02I(H02Q), C02L(H02R), C02O(H02Y), C02Q(H02),
 C02V(H3), C02X(H4), C02Y(H5), C02Z(H6), C031(H031), C032(H032), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03A),
 C03C(H03C), C03D(H03D), C03G(H03G), C03H(H03H), C03J(H03J), C03K(H03K),
 C03T(H03T)
5.c Idealised Me refined as rotating group:
 C029(H02A,H02B,H02C), C02C(H02E,H02F,H02G), C02F(H02J,H02K,H02L), C02H(H02N,
 H02O,H02P), C02M(H02S,H02T,H02U), C02N(H02V,H02W,H02X), C02P(H02Z,H,HA),
 C02R(H1,HB,HC), C02U(H2,HD,HE), C03N(H03B,H03E,H03F), C03R(H03I,H03L,H03M),
 C03S(H03N,H03O,H03P), C03U(H03Q,H03R,H03S), C03V(H03U,H03V,H03W), C03W(H03X,
 H03Y,HF), C041(H04A,H04B,H04C), C043(H04D,H04E,H04F), C046(H04G,H04H,H04I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.54207(3) 0.25355(2) 0.43553(2) 0.05473(16) Uani 1 1 d . . . . .
Fe02 Fe 0.73824(5) 0.36858(2) 0.52652(2) 0.0500(2) Uani 1 1 d . . . . .
Fe03 Fe 0.34965(6) 0.13175(2) 0.35429(2) 0.0540(2) Uani 1 1 d . . . . .
P004 P 0.87283(10) 0.32106(4) 0.53991(4) 0.0553(3) Uani 1 1 d . . . . .
P005 P 0.46331(10) 0.13315(5) 0.30072(4) 0.0554(3) Uani 1 1 d . . . . .
P006 P 0.68859(11) 0.33834(5) 0.58909(4) 0.0569(3) Uani 1 1 d . . . . .
P07 P 0.46917(12) 0.08394(5) 0.38531(5) 0.0620(4) Uani 1 1 d . . . . .
P008 P 0.25044(14) 0.45479(6) 0.54015(6) 0.0787(5) Uani 1 1 d . . . . .
P009 P 0.90074(17) 0.12018(12) 0.34912(10) 0.1305(10) Uani 1 1 d . . . . .
P00A P 0.7124(3) 0.16515(9) 0.64547(10) 0.1276(9) Uani 1 1 d . . . . .
N00C N 0.4272(3) 0.29847(14) 0.41619(14) 0.0580(11) Uani 1 1 d . . . . .
N00D N 0.6641(3) 0.32576(13) 0.49186(13) 0.0529(10) Uani 1 1 d . . . . .
N00E N 0.4211(3) 0.17765(14) 0.38450(13) 0.0537(10) Uani 1 1 d . . . . .
N00F N 0.4623(3) 0.23890(14) 0.49033(15) 0.0597(11) Uani 1 1 d . . . . .
N00G N 0.6225(3) 0.26711(15) 0.38131(15) 0.0622(11) Uani 1 1 d . . . . .
F00H F 0.1925(4) 0.41202(15) 0.52367(17) 0.1238(17) Uani 1 1 d . . . . .
N00I N 0.6560(3) 0.20878(14) 0.45579(15) 0.0601(11) Uani 1 1 d . . . . .
C00J C 0.5525(4) 0.32837(18) 0.59227(17) 0.0589(13) Uani 1 1 d . . . . .
C00K C 0.4655(4) 0.20683(17) 0.40294(16) 0.0545(12) Uani 1 1 d . . . . .
C00L C 0.2220(4) 0.0953(2) 0.32805(19) 0.0680(15) Uani 1 1 d . . . . .
C00M C 0.4795(4) 0.34274(19) 0.56085(18) 0.0653(14) Uani 1 1 d . . . . .
H00M H 0.499841 0.358500 0.537207 0.078 Uiso 1 1 calc R U . . .
C00N C 0.4924(4) 0.18558(18) 0.27831(17) 0.0628(14) Uani 1 1 d . . . . .
C00O C 0.9725(4) 0.3270(2) 0.58418(19) 0.0654(14) Uani 1 1 d . . . . .
C00P C 0.6196(4) 0.30001(17) 0.47039(16) 0.0520(11) Uani 1 1 d . . . . .
C00Q C 0.2163(4) 0.1383(2) 0.3102(2) 0.0702(15) Uani 1 1 d . . . . .
C00R C 0.9453(4) 0.30875(17) 0.49370(18) 0.0594(13) Uani 1 1 d . . . . .
C00S C 0.3943(4) 0.32697(19) 0.4436(2) 0.0701(15) Uani 1 1 d . . . . .
H00S H 0.425589 0.327258 0.471736 0.084 Uiso 1 1 calc R U . . .
C00T C 0.7866(4) 0.43182(18) 0.54485(18) 0.0626(13) Uani 1 1 d . . . . .
C00U C 0.7507(4) 0.41353(18) 0.47386(17) 0.0625(13) Uani 1 1 d . . . . .
C00V C 0.6783(4) 0.43213(17) 0.53616(18) 0.0620(13) Uani 1 1 d . . . . .
F00W F 0.6368(6) 0.20418(19) 0.6470(2) 0.158(2) Uani 1 1 d . . . . .
C00X C 0.4662(5) 0.2131(2) 0.56304(19) 0.0729(16) Uani 1 1 d . . . . .
H00X H 0.505479 0.206147 0.588513 0.088 Uiso 1 1 calc R U . . .
C00Y C 0.7400(5) 0.2444(2) 0.3300(2) 0.0789(18) Uani 1 1 d . . . . .
H00Y H 0.773848 0.221173 0.318135 0.095 Uiso 1 1 calc R U . . .
C00Z C 0.8316(4) 0.42091(17) 0.50537(18) 0.0588(13) Uani 1 1 d . . . . .
C010 C 0.7561(4) 0.2165(2) 0.45366(19) 0.0657(14) Uani 1 1 d . . . . .
H010 H 0.775277 0.241750 0.439787 0.079 Uiso 1 1 calc R U . . .
C011 C 0.8052(4) 0.27262(17) 0.55539(18) 0.0611(13) Uani 1 1 d . . . . .
H01A H 0.759586 0.262564 0.531204 0.073 Uiso 1 1 calc R U . . .
H01B H 0.854115 0.249714 0.563308 0.073 Uiso 1 1 calc R U . . .
C012 C 0.4358(4) 0.09932(19) 0.25246(17) 0.0627(14) Uani 1 1 d . . . . .
C013 C 0.4082(5) 0.1182(2) 0.21242(18) 0.0686(15) Uani 1 1 d . . . . .
H013 H 0.405094 0.148248 0.209695 0.082 Uiso 1 1 calc R U . . .
C014 C 0.6574(4) 0.42033(16) 0.49204(18) 0.0599(13) Uani 1 1 d . . . . .
C015 C 0.5109(5) 0.22959(19) 0.52902(17) 0.0641(14) Uani 1 1 d . . . . .
H015 H 0.581293 0.235046 0.532462 0.077 Uiso 1 1 calc R U . . .
C016 C 0.7217(5) 0.36375(19) 0.64133(18) 0.0656(14) Uani 1 1 d . . . . .
C017 C 0.2074(4) 0.1680(2) 0.3446(2) 0.0706(16) Uani 1 1 d . . . . .
C018 C 0.3618(4) 0.23367(19) 0.48816(18) 0.0639(14) Uani 1 1 d . . . . .
H018 H 0.325314 0.240921 0.462111 0.077 Uiso 1 1 calc R U . . .
C019 C 0.4298(5) 0.2214(2) 0.2841(2) 0.0775(17) Uani 1 1 d . . . . .
H019 H 0.372099 0.219179 0.300082 0.093 Uiso 1 1 calc R U . . .
C01A C 0.5892(4) 0.10795(19) 0.37294(18) 0.0634(13) Uani 1 1 d . . . . .
H01C H 0.597402 0.136042 0.386962 0.076 Uiso 1 1 calc R U . . .
H01D H 0.646023 0.089537 0.383510 0.076 Uiso 1 1 calc R U . . .
C01B C 0.6401(5) 0.3071(2) 0.36809(19) 0.0733(16) Uani 1 1 d . . . . .
H01E H 0.605108 0.329108 0.381467 0.088 Uiso 1 1 calc R U . . .
N01C N 0.3118(5) 0.1893(2) 0.59352(18) 0.0947(18) Uani 1 1 d . . . . .
C01D C 0.7592(5) 0.2863(2) 0.3162(2) 0.0825(18) Uani 1 1 d . . . . .
C01E C 0.5769(5) 0.1898(2) 0.25289(18) 0.0721(16) Uani 1 1 d . . . . .
H01F H 0.618159 0.165877 0.248008 0.087 Uiso 1 1 calc R U . . .
C01F C 0.3606(5) 0.2065(2) 0.5599(2) 0.0752(16) Uani 1 1 d . . . . .
N01G N 0.1874(5) 0.3831(2) 0.3813(2) 0.110(2) Uani 1 1 d . . . . .
C01H C 0.4742(5) 0.0790(2) 0.4442(2) 0.0736(16) Uani 1 1 d . . . . .
C01I C 0.8317(5) 0.1899(2) 0.4705(2) 0.0790(17) Uani 1 1 d . . . . .
H01I H 0.900133 0.196959 0.467170 0.095 Uiso 1 1 calc R U . . .
C01J C 0.3479(5) 0.3101(2) 0.5984(2) 0.0833(19) Uani 1 1 d . . . . .
H01J H 0.278653 0.303353 0.600123 0.100 Uiso 1 1 calc R U . . .
C01K C 0.2651(5) 0.3563(2) 0.3932(2) 0.0768(17) Uani 1 1 d . . . . .
C01L C 0.7450(4) 0.28340(17) 0.59285(18) 0.0628(13) Uani 1 1 d . . . . .
H01G H 0.789477 0.281261 0.619406 0.075 Uiso 1 1 calc R U . . .
H01H H 0.690144 0.262322 0.594556 0.075 Uiso 1 1 calc R U . . .
C01M C 0.5888(4) 0.1131(2) 0.32404(18) 0.0682(15) Uani 1 1 d . . . . .
H01K H 0.603609 0.085313 0.311058 0.082 Uiso 1 1 calc R U . . .
H01L H 0.642435 0.133294 0.317229 0.082 Uiso 1 1 calc R U . . .
C01N C 0.8976(5) 0.30897(19) 0.45215(19) 0.0675(14) Uani 1 1 d . . . . .
H01N H 0.827489 0.315014 0.448376 0.081 Uiso 1 1 calc R U . . .
C01O C 0.4402(5) 0.0550(2) 0.2552(2) 0.0764(17) Uani 1 1 d . . . . .
H01O H 0.459497 0.041758 0.281725 0.092 Uiso 1 1 calc R U . . .
C01P C 0.2067(4) 0.1432(2) 0.3832(2) 0.0732(16) Uani 1 1 d . . . . .
C01Q C 0.3814(5) 0.29973(19) 0.37619(18) 0.0679(15) Uani 1 1 d . . . . .
H01Q H 0.406145 0.281120 0.355580 0.081 Uiso 1 1 calc R U . . .
C01R C 0.4159(6) 0.1045(2) 0.4687(2) 0.0821(19) Uani 1 1 d . . . . .
H01R H 0.370179 0.124369 0.455217 0.099 Uiso 1 1 calc R U . . .
C01S C 0.6726(5) 0.2372(2) 0.36040(19) 0.0711(15) Uani 1 1 d . . . . .
H01S H 0.660156 0.208349 0.367359 0.085 Uiso 1 1 calc R U . . .
C01T C 0.3071(5) 0.2186(2) 0.5207(2) 0.0753(17) Uani 1 1 d . . . . .
H01T H 0.235769 0.216383 0.517066 0.090 Uiso 1 1 calc R U . . .
C01U C 0.3857(5) 0.0926(2) 0.17739(19) 0.0762(17) Uani 1 1 d . . . . .
H01U H 0.365816 0.105341 0.150763 0.091 Uiso 1 1 calc R U . . .
C01V C 0.8094(5) 0.1527(2) 0.4923(2) 0.0796(18) Uani 1 1 d . . . . .
C01W C 0.2130(4) 0.0993(2) 0.37342(19) 0.0729(16) Uani 1 1 d . . . . .
C01X C 0.3767(5) 0.3339(2) 0.5642(2) 0.0786(17) Uani 1 1 d . . . . .
H01X H 0.327507 0.344184 0.543344 0.094 Uiso 1 1 calc R U . . .
C01Y C 0.3168(5) 0.3565(2) 0.4337(2) 0.0818(19) Uani 1 1 d . . . . .
H01Y H 0.299295 0.376571 0.454455 0.098 Uiso 1 1 calc R U . . .
C01Z C 0.4804(6) 0.0283(2) 0.3684(2) 0.0796(18) Uani 1 1 d . . . . .
N020 N 0.8288(5) 0.2962(3) 0.2882(2) 0.110(2) Uani 1 1 d . . . . .
C021 C 1.0223(5) 0.3646(3) 0.5909(2) 0.088(2) Uani 1 1 d . . . . .
H021 H 1.004644 0.388448 0.573501 0.106 Uiso 1 1 calc R U . . .
C022 C 0.5976(6) 0.2283(3) 0.2357(2) 0.091(2) Uani 1 1 d . . . . .
H022 H 0.654530 0.230986 0.219344 0.109 Uiso 1 1 calc R U . . .
C023 C 0.5198(5) 0.3045(2) 0.62657(19) 0.0749(16) Uani 1 1 d . . . . .
H023 H 0.568190 0.294066 0.647711 0.090 Uiso 1 1 calc R U . . .
C024 C 0.6538(5) 0.3919(2) 0.65806(19) 0.0732(16) Uani 1 1 d . . . . .
H024 H 0.589680 0.396445 0.643426 0.088 Uiso 1 1 calc R U . . .
C025 C 0.7030(6) 0.3197(2) 0.3374(2) 0.0831(19) Uani 1 1 d . . . . .
H025 H 0.709854 0.348799 0.330167 0.100 Uiso 1 1 calc R U . . .
F026 F 0.3088(6) 0.49541(17) 0.5569(3) 0.186(3) Uani 1 1 d . . . . .
C027 C 0.6328(5) 0.17159(19) 0.4752(2) 0.0691(15) Uani 1 1 d . . . . .
H027 H 0.563815 0.163769 0.475506 0.083 Uiso 1 1 calc R U . . .
F028 F 0.8329(5) 0.0799(2) 0.3358(3) 0.178(3) Uani 1 1 d . . . . .
C029 C 0.9405(4) 0.4260(2) 0.4957(3) 0.084(2) Uani 1 1 d . . . . .
H02A H 0.943960 0.440766 0.468451 0.127 Uiso 1 1 calc R U . . .
H02B H 0.971784 0.397854 0.493987 0.127 Uiso 1 1 calc R U . . .
H02C H 0.976455 0.442531 0.518387 0.127 Uiso 1 1 calc R U . . .
F02A F 0.2965(7) 0.43104(18) 0.58053(19) 0.181(3) Uani 1 1 d . . . . .
C02B C 0.8143(5) 0.3579(2) 0.6639(2) 0.0800(18) Uani 1 1 d . . . . .
H02D H 0.861911 0.338955 0.653130 0.096 Uiso 1 1 calc R U . . .
C02C C 0.7631(6) 0.4052(2) 0.42711(19) 0.0813(18) Uani 1 1 d . . . . .
H02E H 0.824262 0.388341 0.424206 0.122 Uiso 1 1 calc R U . . .
H02F H 0.768623 0.432287 0.412125 0.122 Uiso 1 1 calc R U . . .
H02G H 0.704366 0.389460 0.414754 0.122 Uiso 1 1 calc R U . . .
C02D C 0.4553(7) 0.2604(2) 0.2656(2) 0.091(2) Uani 1 1 d . . . . .
H02H H 0.414797 0.284696 0.269703 0.109 Uiso 1 1 calc R U . . .
C02E C 0.4177(6) 0.2957(2) 0.6302(2) 0.0844(19) Uani 1 1 d . . . . .
H02I H 0.396476 0.280297 0.653843 0.101 Uiso 1 1 calc R U . . .
C02F C 0.8421(6) 0.4489(2) 0.5853(2) 0.090(2) Uani 1 1 d . . . . .
H02J H 0.828855 0.479445 0.587722 0.135 Uiso 1 1 calc R U . . .
H02K H 0.914683 0.444221 0.584092 0.135 Uiso 1 1 calc R U . . .
H02L H 0.818351 0.434108 0.610057 0.135 Uiso 1 1 calc R U . . .
C02G C 0.9506(5) 0.3006(2) 0.4166(2) 0.0835(18) Uani 1 1 d . . . . .
H02M H 0.916869 0.300876 0.388966 0.100 Uiso 1 1 calc R U . . .
C02H C 0.6009(6) 0.4509(2) 0.5638(3) 0.092(2) Uani 1 1 d . . . . .
H02N H 0.627458 0.450504 0.593648 0.138 Uiso 1 1 calc R U . . .
H02O H 0.538774 0.434108 0.560572 0.138 Uiso 1 1 calc R U . . .
H02P H 0.586471 0.480313 0.554973 0.138 Uiso 1 1 calc R U . . .
C02I C 0.5378(7) 0.2640(3) 0.2415(2) 0.097(2) Uani 1 1 d . . . . .
H02Q H 0.553524 0.290478 0.229021 0.116 Uiso 1 1 calc R U . . .
F02J F 0.1972(7) 0.47910(19) 0.5011(2) 0.182(3) Uani 1 1 d . . . . .
F02K F 0.3380(5) 0.4381(3) 0.5142(3) 0.226(4) Uani 1 1 d . . . . .
C02L C 0.3021(5) 0.3259(2) 0.3632(2) 0.0774(17) Uani 1 1 d . . . . .
H02R H 0.271903 0.324087 0.334996 0.093 Uiso 1 1 calc R U . . .
C02M C 0.5541(5) 0.4202(2) 0.4686(2) 0.085(2) Uani 1 1 d . . . . .
H02S H 0.546982 0.394900 0.450464 0.128 Uiso 1 1 calc R U . . .
H02T H 0.545942 0.445779 0.450989 0.128 Uiso 1 1 calc R U . . .
H02U H 0.502415 0.419741 0.489303 0.128 Uiso 1 1 calc R U . . .
C02N C 0.2088(5) 0.0560(2) 0.3022(2) 0.088(2) Uani 1 1 d . . . . .
H02V H 0.234411 0.060658 0.274179 0.133 Uiso 1 1 calc R U . . .
H02W H 0.137028 0.048614 0.298715 0.133 Uiso 1 1 calc R U . . .
H02X H 0.246245 0.032639 0.316692 0.133 Uiso 1 1 calc R U . . .
C02O C 1.1236(6) 0.3346(3) 0.6499(2) 0.101(3) Uani 1 1 d . . . . .
H02Y H 1.174979 0.337461 0.672271 0.121 Uiso 1 1 calc R U . . .
C02P C 0.1886(6) 0.2151(2) 0.3422(3) 0.095(2) Uani 1 1 d . . . . .
H02Z H 0.232863 0.229548 0.363867 0.142 Uiso 1 1 calc R U . . .
H H 0.118056 0.220874 0.347252 0.142 Uiso 1 1 calc R U . . .
HA H 0.202676 0.225450 0.313880 0.142 Uiso 1 1 calc R U . . .
C02Q C 0.9997(5) 0.2917(3) 0.6111(2) 0.0872(19) Uani 1 1 d . . . . .
H02 H 0.968191 0.264778 0.606689 0.105 Uiso 1 1 calc R U . . .
C02R C 0.1848(6) 0.1623(3) 0.4261(2) 0.105(3) Uani 1 1 d . . . . .
H1 H 0.113617 0.170518 0.425486 0.157 Uiso 1 1 calc R U . . .
HB H 0.227275 0.187425 0.431730 0.157 Uiso 1 1 calc R U . . .
HC H 0.199451 0.141204 0.448614 0.157 Uiso 1 1 calc R U . . .
F02S F 0.8365(6) 0.1435(3) 0.3103(3) 0.198(3) Uani 1 1 d . . . . .
F02T F 0.8174(5) 0.1402(3) 0.3757(3) 0.235(5) Uani 1 1 d . . . . .
C02U C 0.1987(5) 0.1497(3) 0.2635(2) 0.0854(19) Uani 1 1 d . . . . .
H2 H 0.242154 0.173604 0.256957 0.128 Uiso 1 1 calc R U . . .
HD H 0.127872 0.157684 0.257287 0.128 Uiso 1 1 calc R U . . .
HE H 0.214510 0.125115 0.246014 0.128 Uiso 1 1 calc R U . . .
C02V C 0.3914(6) 0.0493(3) 0.1801(2) 0.088(2) Uani 1 1 d . . . . .
H3 H 0.378254 0.032463 0.155262 0.106 Uiso 1 1 calc R U . . .
F02W F 0.7407(8) 0.1827(2) 0.6008(3) 0.217(4) Uani 1 1 d . . . . .
C02X C 0.5736(7) 0.0114(2) 0.3549(3) 0.101(2) Uani 1 1 d . . . . .
H4 H 0.631661 0.028941 0.354060 0.121 Uiso 1 1 calc R U . . .
C02Y C 0.4163(7) 0.0299(2) 0.2190(3) 0.101(2) Uani 1 1 d . . . . .
H5 H 0.417127 -0.000187 0.221187 0.121 Uiso 1 1 calc R U . . .
C02Z C 0.4242(8) 0.1011(3) 0.5140(2) 0.111(3) Uani 1 1 d . . . . .
H6 H 0.383262 0.118045 0.530873 0.133 Uiso 1 1 calc R U . . .
N030 N 0.8804(6) 0.1256(2) 0.5118(3) 0.114(2) Uani 1 1 d . . . . .
C031 C 1.0474(5) 0.2988(3) 0.4983(2) 0.091(2) Uani 1 1 d . . . . .
H031 H 1.080812 0.296743 0.525977 0.109 Uiso 1 1 calc R U . . .
C032 C 1.0523(6) 0.2918(2) 0.4217(2) 0.092(2) Uani 1 1 d . . . . .
H032 H 1.088539 0.285848 0.397475 0.110 Uiso 1 1 calc R U . . .
C033 C 0.6799(6) 0.4139(3) 0.6972(2) 0.095(2) Uani 1 1 d . . . . .
H033 H 0.634336 0.433601 0.708198 0.113 Uiso 1 1 calc R U . . .
C034 C 0.4014(9) -0.0412(3) 0.3523(3) 0.119(3) Uani 1 1 d . . . . .
H034 H 0.343099 -0.058735 0.351728 0.143 Uiso 1 1 calc R U . . .
C035 C 0.7063(6) 0.1442(2) 0.4949(2) 0.086(2) Uani 1 1 d . . . . .
H035 H 0.685903 0.119936 0.509964 0.104 Uiso 1 1 calc R U . . .
C036 C 0.4920(9) 0.0732(3) 0.5326(3) 0.117(3) Uani 1 1 d . . . . .
H036 H 0.498702 0.071189 0.562817 0.140 Uiso 1 1 calc R U . . .
C037 C 0.3995(7) 0.0008(2) 0.3658(3) 0.104(3) Uani 1 1 d . . . . .
H037 H 0.337006 0.011529 0.374011 0.125 Uiso 1 1 calc R U . . .
F038 F 0.6245(6) 0.1395(2) 0.6196(3) 0.194(3) Uani 1 1 d . . . . .
C039 C 1.0751(6) 0.2981(3) 0.6443(2) 0.096(2) Uani 1 1 d . . . . .
H039 H 1.091692 0.275362 0.663436 0.115 Uiso 1 1 calc R U . . .
C03A C 0.8391(6) 0.3795(3) 0.7021(2) 0.107(3) Uani 1 1 d . . . . .
H03A H 0.903502 0.375397 0.716562 0.129 Uiso 1 1 calc R U . . .
F03B F 0.1549(6) 0.4676(3) 0.5633(3) 0.234(5) Uani 1 1 d . . . . .
C03C C 1.1018(6) 0.2917(3) 0.4618(3) 0.114(3) Uani 1 1 d . . . . .
H03C H 1.172506 0.286887 0.465009 0.137 Uiso 1 1 calc R U . . .
C03D C 1.1004(7) 0.3681(3) 0.6238(3) 0.111(3) Uani 1 1 d . . . . .
H03D H 1.136692 0.393951 0.627614 0.133 Uiso 1 1 calc R U . . .
F03E F 0.7874(7) 0.1935(3) 0.6700(4) 0.252(5) Uani 1 1 d . . . . .
F03F F 0.6701(9) 0.1467(3) 0.6865(3) 0.226(4) Uani 1 1 d . . . . .
C03G C 0.7721(8) 0.4061(3) 0.7185(2) 0.109(3) Uani 1 1 d . . . . .
H03G H 0.788809 0.419537 0.745138 0.130 Uiso 1 1 calc R U . . .
C03H C 0.5433(6) 0.0499(3) 0.4651(2) 0.095(2) Uani 1 1 d . . . . .
H03H H 0.583987 0.031989 0.449156 0.114 Uiso 1 1 calc R U . . .
C03J C 0.4896(11) -0.0558(3) 0.3400(3) 0.123(3) Uani 1 1 d . . . . .
H03J H 0.492013 -0.083893 0.329014 0.148 Uiso 1 1 calc R U . . .
C03K C 0.5499(8) 0.0484(3) 0.5095(3) 0.109(3) Uani 1 1 d . . . . .
H03K H 0.596365 0.029384 0.523732 0.131 Uiso 1 1 calc R U . . .
F03L F 0.9652(6) 0.1618(4) 0.3593(4) 0.254(5) Uani 1 1 d . . . . .
F03M F 0.7811(7) 0.1262(2) 0.6450(4) 0.229(4) Uani 1 1 d . . . . .
C03N C 0.8465(9) 0.3402(4) 0.2755(3) 0.145(4) Uani 1 1 d . . . . .
H03B H 0.917668 0.343798 0.270057 0.218 Uiso 1 1 calc R U . . .
H03E H 0.829464 0.359436 0.298342 0.218 Uiso 1 1 calc R U . . .
H03F H 0.804199 0.346757 0.249488 0.218 Uiso 1 1 calc R U . . .
F03Q F 0.9744(6) 0.1051(4) 0.3160(4) 0.271(6) Uani 1 1 d . . . . .
C03R C 0.3725(7) 0.1715(3) 0.6310(3) 0.119(3) Uani 1 1 d . . . . .
H03I H 0.430057 0.155646 0.621222 0.179 Uiso 1 1 calc R U . . .
H03L H 0.330414 0.152295 0.646663 0.179 Uiso 1 1 calc R U . . .
H03M H 0.397110 0.194694 0.649710 0.179 Uiso 1 1 calc R U . . .
C03S C 0.1938(6) 0.0629(3) 0.4037(3) 0.109(3) Uani 1 1 d . . . . .
H03N H 0.253791 0.058403 0.423160 0.163 Uiso 1 1 calc R U . . .
H03O H 0.178930 0.036889 0.387265 0.163 Uiso 1 1 calc R U . . .
H03P H 0.136254 0.069967 0.420153 0.163 Uiso 1 1 calc R U . . .
C03T C 0.5765(10) -0.0321(3) 0.3427(3) 0.122(3) Uani 1 1 d . . . . .
H03T H 0.638567 -0.044729 0.336513 0.147 Uiso 1 1 calc R U . . .
C03U C 0.2013(7) 0.1853(4) 0.5895(3) 0.141(4) Uani 1 1 d . . . . .
H03Q H 0.171279 0.212528 0.580357 0.212 Uiso 1 1 calc R U . . .
H03R H 0.177302 0.177247 0.617094 0.212 Uiso 1 1 calc R U . . .
H03S H 0.181715 0.163359 0.568349 0.212 Uiso 1 1 calc R U . . .
C03V C 0.1521(8) 0.4136(3) 0.4128(3) 0.145(4) Uani 1 1 d . . . . .
H03U H 0.156192 0.400418 0.441030 0.217 Uiso 1 1 calc R U . . .
H03V H 0.082054 0.421609 0.404671 0.217 Uiso 1 1 calc R U . . .
H03W H 0.194723 0.439081 0.413417 0.217 Uiso 1 1 calc R U . . .
C03W C 0.8854(8) 0.2613(4) 0.2679(4) 0.150(4) Uani 1 1 d . . . . .
H03X H 0.841208 0.247539 0.245641 0.226 Uiso 1 1 calc R U . . .
H03Y H 0.907613 0.240222 0.289506 0.226 Uiso 1 1 calc R U . . .
HF H 0.944310 0.273225 0.255153 0.226 Uiso 1 1 calc R U . . .
F03X F 0.9650(8) 0.1015(5) 0.3833(5) 0.317(8) Uani 1 1 d . . . . .
C041 C 0.1295(9) 0.3805(4) 0.3392(3) 0.161(5) Uani 1 1 d . . . . .
H04A H 0.138195 0.406952 0.323393 0.241 Uiso 1 1 calc R U . . .
H04B H 0.057793 0.376364 0.343373 0.241 Uiso 1 1 calc R U . . .
H04C H 0.154201 0.356525 0.323029 0.241 Uiso 1 1 calc R U . . .
C043 C 0.8505(8) 0.0896(4) 0.5373(5) 0.175(6) Uani 1 1 d . . . . .
H04D H 0.781605 0.094036 0.545635 0.262 Uiso 1 1 calc R U . . .
H04E H 0.896649 0.087149 0.562930 0.262 Uiso 1 1 calc R U . . .
H04F H 0.853009 0.063421 0.520538 0.262 Uiso 1 1 calc R U . . .
C046 C 0.9890(7) 0.1340(4) 0.5068(5) 0.180(6) Uani 1 1 d . . . . .
H04G H 1.025359 0.106991 0.505676 0.270 Uiso 1 1 calc R U . . .
H04H H 1.017320 0.150857 0.530972 0.270 Uiso 1 1 calc R U . . .
H04I H 0.995997 0.149829 0.480282 0.270 Uiso 1 1 calc R U . . .
P2 P 0.1656(3) 0.31230(19) 0.22706(12) 0.1946(19) Uani 1 1 d D U . . .
F3 F 0.0910(8) 0.3452(4) 0.2473(4) 0.312(6) Uani 1 1 d D U . . .
F4 F 0.0753(7) 0.2990(4) 0.1970(4) 0.286(5) Uani 1 1 d D U . . .
F5 F 0.2314(6) 0.2794(3) 0.2027(3) 0.224(4) Uani 1 1 d D U . . .
F6 F 0.2589(6) 0.3368(3) 0.2461(4) 0.253(4) Uani 1 1 d D U . . .
F7 F 0.1766(11) 0.3490(4) 0.1912(4) 0.328(6) Uani 1 1 d D U . . .
F8 F 0.1705(13) 0.2873(4) 0.2693(3) 0.335(7) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 N00C 2.115(4) . ?
Ru01 N00F 2.118(5) . ?
Ru01 N00G 2.100(5) . ?
Ru01 N00I 2.110(5) . ?
Ru01 C00K 2.003(5) . ?
Ru01 C00P 2.037(5) . ?
Fe02 P004 2.3219(16) . ?
Fe02 P006 2.3018(16) . ?
Fe02 N00D 1.934(4) . ?
Fe02 C00T 2.134(5) . ?
Fe02 C00U 2.171(5) . ?
Fe02 C00V 2.159(5) . ?
Fe02 C00Z 2.171(5) . ?
Fe02 C014 2.171(5) . ?
Fe03 P005 2.3208(16) . ?
Fe03 P07 2.3239(17) . ?
Fe03 N00E 1.919(4) . ?
Fe03 C00L 2.141(5) . ?
Fe03 C00Q 2.158(6) . ?
Fe03 C017 2.187(6) . ?
Fe03 C01P 2.173(6) . ?
Fe03 C01W 2.183(6) . ?
P004 C00O 1.842(6) . ?
P004 C00R 1.824(6) . ?
P004 C011 1.833(5) . ?
P005 C00N 1.826(6) . ?
P005 C012 1.850(5) . ?
P005 C01M 1.863(6) . ?
P006 C00J 1.827(6) . ?
P006 C016 1.833(6) . ?
P006 C01L 1.865(6) . ?
P07 C01A 1.814(6) . ?
P07 C01H 1.838(6) . ?
P07 C01Z 1.820(7) . ?
P008 F00H 1.600(5) . ?
P008 F026 1.550(5) . ?
P008 F02A 1.544(5) . ?
P008 F02J 1.554(5) . ?
P008 F02K 1.544(7) . ?
P008 F03B 1.546(7) . ?
P009 F028 1.576(7) . ?
P009 F02S 1.598(8) . ?
P009 F02T 1.552(8) . ?
P009 F03L 1.567(9) . ?
P009 F03Q 1.539(9) . ?
P009 F03X 1.433(8) . ?
P00A F00W 1.573(7) . ?
P00A F02W 1.564(8) . ?
P00A F038 1.578(7) . ?
P00A F03E 1.491(8) . ?
P00A F03F 1.541(9) . ?
P00A F03M 1.514(7) . ?
N00C C00S 1.326(7) . ?
N00C C01Q 1.344(7) . ?
N00D C00P 1.173(6) . ?
N00E C00K 1.204(6) . ?
N00F C015 1.354(7) . ?
N00F C018 1.329(7) . ?
N00G C01B 1.336(8) . ?
N00G C01S 1.338(8) . ?
N00I C010 1.345(7) . ?
N00I C027 1.351(7) . ?
C00J C00M 1.395(8) . ?
C00J C023 1.396(8) . ?
C00L C00Q 1.450(9) . ?
C00L C01W 1.432(8) . ?
C00L C02N 1.467(8) . ?
C00M H00M 0.9400 . ?
C00M C01X 1.391(9) . ?
C00N C019 1.406(9) . ?
C00N C01E 1.417(8) . ?
C00O C021 1.350(9) . ?
C00O C02Q 1.413(9) . ?
C00Q C017 1.429(8) . ?
C00Q C02U 1.499(8) . ?
C00R C01N 1.397(8) . ?
C00R C031 1.377(8) . ?
C00S H00S 0.9400 . ?
C00S C01Y 1.390(8) . ?
C00T C00V 1.431(8) . ?
C00T C00Z 1.444(8) . ?
C00T C02F 1.506(8) . ?
C00U C00Z 1.413(8) . ?
C00U C014 1.405(8) . ?
C00U C02C 1.500(8) . ?
C00V C014 1.430(8) . ?
C00V C02H 1.499(9) . ?
C00X H00X 0.9400 . ?
C00X C015 1.350(8) . ?
C00X C01F 1.401(9) . ?
C00Y H00Y 0.9400 . ?
C00Y C01D 1.402(9) . ?
C00Y C01S 1.363(9) . ?
C00Z C029 1.493(8) . ?
C010 H010 0.9400 . ?
C010 C01I 1.371(8) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 C01L 1.495(8) . ?
C012 C013 1.403(8) . ?
C012 C01O 1.385(8) . ?
C013 H013 0.9400 . ?
C013 C01U 1.367(8) . ?
C014 C02M 1.495(8) . ?
C015 H015 0.9400 . ?
C016 C024 1.380(9) . ?
C016 C02B 1.374(9) . ?
C017 C01P 1.429(9) . ?
C017 C02P 1.487(9) . ?
C018 H018 0.9400 . ?
C018 C01T 1.367(8) . ?
C019 H019 0.9400 . ?
C019 C02D 1.394(9) . ?
C01A H01C 0.9800 . ?
C01A H01D 0.9800 . ?
C01A C01M 1.531(8) . ?
C01B H01E 0.9400 . ?
C01B C025 1.367(9) . ?
N01C C01F 1.376(8) . ?
N01C C03R 1.474(10) . ?
N01C C03U 1.455(10) . ?
C01D N020 1.347(9) . ?
C01D C025 1.459(10) . ?
C01E H01F 0.9400 . ?
C01E C022 1.351(9) . ?
C01F C01T 1.417(9) . ?
N01G C01K 1.352(8) . ?
N01G C03V 1.465(10) . ?
N01G C041 1.470(11) . ?
C01H C01R 1.373(10) . ?
C01H C03H 1.408(10) . ?
C01I H01I 0.9400 . ?
C01I C01V 1.383(9) . ?
C01J H01J 0.9400 . ?
C01J C01X 1.374(10) . ?
C01J C02E 1.374(10) . ?
C01K C01Y 1.389(9) . ?
C01K C02L 1.440(9) . ?
C01L H01G 0.9800 . ?
C01L H01H 0.9800 . ?
C01M H01K 0.9800 . ?
C01M H01L 0.9800 . ?
C01N H01N 0.9400 . ?
C01N C02G 1.376(9) . ?
C01O H01O 0.9400 . ?
C01O C02Y 1.388(9) . ?
C01P C01W 1.406(9) . ?
C01P C02R 1.508(9) . ?
C01Q H01Q 0.9400 . ?
C01Q C02L 1.361(8) . ?
C01R H01R 0.9400 . ?
C01R C02Z 1.412(10) . ?
C01S H01S 0.9400 . ?
C01T H01T 0.9400 . ?
C01U H01U 0.9400 . ?
C01U C02V 1.350(9) . ?
C01V N030 1.368(9) . ?
C01V C035 1.391(10) . ?
C01W C03S 1.507(9) . ?
C01X H01X 0.9400 . ?
C01Y H01Y 0.9400 . ?
C01Z C02X 1.425(11) . ?
C01Z C037 1.363(10) . ?
N020 C03N 1.449(11) . ?
N020 C03W 1.484(12) . ?
C021 H021 0.9400 . ?
C021 C03D 1.401(10) . ?
C022 H022 0.9400 . ?
C022 C02I 1.380(11) . ?
C023 H023 0.9400 . ?
C023 C02E 1.383(9) . ?
C024 H024 0.9400 . ?
C024 C033 1.419(9) . ?
C025 H025 0.9400 . ?
C027 H027 0.9400 . ?
C027 C035 1.396(8) . ?
C029 H02A 0.9700 . ?
C029 H02B 0.9700 . ?
C029 H02C 0.9700 . ?
C02B H02D 0.9400 . ?
C02B C03A 1.383(9) . ?
C02C H02E 0.9700 . ?
C02C H02F 0.9700 . ?
C02C H02G 0.9700 . ?
C02D H02H 0.9400 . ?
C02D C02I 1.369(11) . ?
C02E H02I 0.9400 . ?
C02F H02J 0.9700 . ?
C02F H02K 0.9700 . ?
C02F H02L 0.9700 . ?
C02G H02M 0.9400 . ?
C02G C032 1.363(10) . ?
C02H H02N 0.9700 . ?
C02H H02O 0.9700 . ?
C02H H02P 0.9700 . ?
C02I H02Q 0.9400 . ?
C02L H02R 0.9400 . ?
C02M H02S 0.9700 . ?
C02M H02T 0.9700 . ?
C02M H02U 0.9700 . ?
C02N H02V 0.9700 . ?
C02N H02W 0.9700 . ?
C02N H02X 0.9700 . ?
C02O H02Y 0.9400 . ?
C02O C039 1.309(11) . ?
C02O C03D 1.341(12) . ?
C02P H02Z 0.9700 . ?
C02P H 0.9700 . ?
C02P HA 0.9700 . ?
C02Q H02 0.9400 . ?
C02Q C039 1.396(10) . ?
C02R H1 0.9700 . ?
C02R HB 0.9700 . ?
C02R HC 0.9700 . ?
C02U H2 0.9700 . ?
C02U HD 0.9700 . ?
C02U HE 0.9700 . ?
C02V H3 0.9400 . ?
C02V C02Y 1.374(10) . ?
C02X H4 0.9400 . ?
C02X C03T 1.408(11) . ?
C02Y H5 0.9400 . ?
C02Z H6 0.9400 . ?
C02Z C036 1.345(13) . ?
N030 C043 1.446(12) . ?
N030 C046 1.473(12) . ?
C031 H031 0.9400 . ?
C031 C03C 1.404(11) . ?
C032 H032 0.9400 . ?
C032 C03C 1.368(11) . ?
C033 H033 0.9400 . ?
C033 C03G 1.361(12) . ?
C034 H034 0.9400 . ?
C034 C037 1.376(11) . ?
C034 C03J 1.328(14) . ?
C035 H035 0.9400 . ?
C036 H036 0.9400 . ?
C036 C03K 1.334(13) . ?
C037 H037 0.9400 . ?
C039 H039 0.9400 . ?
C03A H03A 0.9400 . ?
C03A C03G 1.339(12) . ?
C03C H03C 0.9400 . ?
C03D H03D 0.9400 . ?
C03G H03G 0.9400 . ?
C03H H03H 0.9400 . ?
C03H C03K 1.380(11) . ?
C03J H03J 0.9400 . ?
C03J C03T 1.359(14) . ?
C03K H03K 0.9400 . ?
C03N H03B 0.9700 . ?
C03N H03E 0.9700 . ?
C03N H03F 0.9700 . ?
C03R H03I 0.9700 . ?
C03R H03L 0.9700 . ?
C03R H03M 0.9700 . ?
C03S H03N 0.9700 . ?
C03S H03O 0.9700 . ?
C03S H03P 0.9700 . ?
C03T H03T 0.9400 . ?
C03U H03Q 0.9700 . ?
C03U H03R 0.9700 . ?
C03U H03S 0.9700 . ?
C03V H03U 0.9700 . ?
C03V H03V 0.9700 . ?
C03V H03W 0.9700 . ?
C03W H03X 0.9700 . ?
C03W H03Y 0.9700 . ?
C03W HF 0.9700 . ?
C041 H04A 0.9700 . ?
C041 H04B 0.9700 . ?
C041 H04C 0.9700 . ?
C043 H04D 0.9700 . ?
C043 H04E 0.9700 . ?
C043 H04F 0.9700 . ?
C046 H04G 0.9700 . ?
C046 H04H 0.9700 . ?
C046 H04I 0.9700 . ?
P2 F3 1.581(8) . ?
P2 F4 1.516(8) . ?
P2 F5 1.572(7) . ?
P2 F6 1.527(7) . ?
P2 F7 1.613(9) . ?
P2 F8 1.526(8) . ?

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
N00C Ru01 N00F 89.19(18) . . ?
N00G Ru01 N00C 91.69(19) . . ?
N00G Ru01 N00F 179.06(19) . . ?
N00G Ru01 N00I 89.14(19) . . ?
N00I Ru01 N00C 179.12(17) . . ?
N00I Ru01 N00F 89.98(18) . . ?
C00K Ru01 N00C 90.75(19) . . ?
C00K Ru01 N00F 89.53(19) . . ?
C00K Ru01 N00G 90.14(19) . . ?
C00K Ru01 N00I 89.54(18) . . ?
C00K Ru01 C00P 178.2(2) . . ?
C00P Ru01 N00C 90.14(18) . . ?
C00P Ru01 N00F 88.94(18) . . ?
C00P Ru01 N00G 91.38(18) . . ?
C00P Ru01 N00I 89.55(18) . . ?
P006 Fe02 P004 81.20(6) . . ?
N00D Fe02 P004 90.47(13) . . ?
N00D Fe02 P006 91.62(13) . . ?
N00D Fe02 C00T 156.0(2) . . ?
N00D Fe02 C00U 94.89(19) . . ?
N00D Fe02 C00V 122.3(2) . . ?
N00D Fe02 C00Z 128.4(2) . . ?
N00D Fe02 C014 91.51(19) . . ?
C00T Fe02 P004 109.31(16) . . ?
C00T Fe02 P006 104.37(17) . . ?
C00T Fe02 C00U 64.5(2) . . ?
C00T Fe02 C00V 38.9(2) . . ?
C00T Fe02 C00Z 39.2(2) . . ?
C00T Fe02 C014 64.8(2) . . ?
C00U Fe02 P004 116.59(16) . . ?
C00U Fe02 P006 160.92(16) . . ?
C00V Fe02 P004 147.17(16) . . ?
C00V Fe02 P006 97.35(16) . . ?
C00V Fe02 C00U 64.1(2) . . ?
C00V Fe02 C00Z 64.9(2) . . ?
C00V Fe02 C014 38.6(2) . . ?
C00Z Fe02 P004 95.25(15) . . ?
C00Z Fe02 P006 139.95(16) . . ?
C00Z Fe02 C00U 38.0(2) . . ?
C014 Fe02 P004 154.34(17) . . ?
C014 Fe02 P006 124.30(17) . . ?
C014 Fe02 C00U 37.8(2) . . ?
C014 Fe02 C00Z 63.9(2) . . ?
P005 Fe03 P07 81.90(6) . . ?
N00E Fe03 P005 91.17(13) . . ?
N00E Fe03 P07 88.89(14) . . ?
N00E Fe03 C00L 157.7(2) . . ?
N00E Fe03 C00Q 126.1(2) . . ?
N00E Fe03 C017 93.8(2) . . ?
N00E Fe03 C01P 94.7(2) . . ?
N00E Fe03 C01W 126.5(2) . . ?
C00L Fe03 P005 105.33(18) . . ?
C00L Fe03 P07 107.91(18) . . ?
C00L Fe03 C00Q 39.4(2) . . ?
C00L Fe03 C017 65.3(2) . . ?
C00L Fe03 C01P 64.3(2) . . ?
C00L Fe03 C01W 38.7(2) . . ?
C00Q Fe03 P005 94.41(17) . . ?
C00Q Fe03 P07 145.00(18) . . ?
C00Q Fe03 C017 38.4(2) . . ?
C00Q Fe03 C01P 63.9(2) . . ?
C00Q Fe03 C01W 64.5(2) . . ?
C017 Fe03 P005 118.76(18) . . ?
C017 Fe03 P07 159.05(19) . . ?
C01P Fe03 P005 156.54(19) . . ?
C01P Fe03 P07 120.8(2) . . ?
C01P Fe03 C017 38.2(2) . . ?
C01P Fe03 C01W 37.6(2) . . ?
C01W Fe03 P005 142.33(18) . . ?
C01W Fe03 P07 97.79(19) . . ?
C01W Fe03 C017 64.1(3) . . ?
C00O P004 Fe02 124.2(2) . . ?
C00R P004 Fe02 115.31(18) . . ?
C00R P004 C00O 103.2(3) . . ?
C00R P004 C011 109.0(3) . . ?
C011 P004 Fe02 101.12(18) . . ?
C011 P004 C00O 102.6(3) . . ?
C00N P005 Fe03 117.1(2) . . ?
C00N P005 C012 103.4(2) . . ?
C00N P005 C01M 104.1(3) . . ?
C012 P005 Fe03 118.39(19) . . ?
C012 P005 C01M 104.0(3) . . ?
C01M P005 Fe03 108.21(19) . . ?
C00J P006 Fe02 117.06(18) . . ?
C00J P006 C016 101.3(3) . . ?
C00J P006 C01L 103.2(3) . . ?
C016 P006 Fe02 120.77(19) . . ?
C016 P006 C01L 105.8(3) . . ?
C01L P006 Fe02 106.98(19) . . ?
C01A P07 Fe03 102.77(19) . . ?
C01A P07 C01H 106.1(3) . . ?
C01A P07 C01Z 103.9(3) . . ?
C01H P07 Fe03 116.3(2) . . ?
C01Z P07 Fe03 123.8(2) . . ?
C01Z P07 C01H 102.3(3) . . ?
F026 P008 F00H 178.4(3) . . ?
F026 P008 F02J 92.8(4) . . ?
F02A P008 F00H 90.7(3) . . ?
F02A P008 F026 87.8(4) . . ?
F02A P008 F02J 176.0(5) . . ?
F02A P008 F03B 91.6(6) . . ?
F02J P008 F00H 88.7(3) . . ?
F02K P008 F00H 84.7(4) . . ?
F02K P008 F026 94.6(5) . . ?
F02K P008 F02A 90.1(5) . . ?
F02K P008 F02J 93.8(5) . . ?
F02K P008 F03B 173.4(5) . . ?
F03B P008 F00H 88.8(4) . . ?
F03B P008 F026 91.9(5) . . ?
F03B P008 F02J 84.5(5) . . ?
F028 P009 F02S 84.4(4) . . ?
F02T P009 F028 92.9(4) . . ?
F02T P009 F02S 82.3(6) . . ?
F02T P009 F03L 87.4(5) . . ?
F03L P009 F028 175.9(6) . . ?
F03L P009 F02S 91.5(6) . . ?
F03Q P009 F028 87.3(5) . . ?
F03Q P009 F02S 87.4(7) . . ?
F03Q P009 F02T 169.7(8) . . ?
F03Q P009 F03L 91.7(6) . . ?
F03X P009 F028 99.5(7) . . ?
F03X P009 F02S 175.4(6) . . ?
F03X P009 F02T 99.6(9) . . ?
F03X P009 F03L 84.5(6) . . ?
F03X P009 F03Q 90.5(8) . . ?
F00W P00A F038 88.0(5) . . ?
F02W P00A F00W 87.0(4) . . ?
F02W P00A F038 86.3(5) . . ?
F03E P00A F00W 85.7(5) . . ?
F03E P00A F02W 93.3(6) . . ?
F03E P00A F038 173.6(6) . . ?
F03E P00A F03F 93.5(6) . . ?
F03E P00A F03M 96.1(6) . . ?
F03F P00A F00W 89.8(5) . . ?
F03F P00A F02W 172.2(6) . . ?
F03F P00A F038 86.5(5) . . ?
F03M P00A F00W 177.1(5) . . ?
F03M P00A F02W 95.2(6) . . ?
F03M P00A F038 90.3(5) . . ?
F03M P00A F03F 87.8(5) . . ?
C00S N00C Ru01 121.2(4) . . ?
C00S N00C C01Q 115.7(5) . . ?
C01Q N00C Ru01 123.1(4) . . ?
C00P N00D Fe02 179.2(4) . . ?
C00K N00E Fe03 179.0(4) . . ?
C015 N00F Ru01 122.2(4) . . ?
C018 N00F Ru01 122.4(4) . . ?
C018 N00F C015 115.0(5) . . ?
C01B N00G Ru01 122.9(4) . . ?
C01B N00G C01S 113.3(5) . . ?
C01S N00G Ru01 123.1(4) . . ?
C010 N00I Ru01 122.9(4) . . ?
C010 N00I C027 115.4(5) . . ?
C027 N00I Ru01 121.4(4) . . ?
C00M C00J P006 122.4(4) . . ?
C00M C00J C023 118.2(5) . . ?
C023 C00J P006 119.4(5) . . ?
N00E C00K Ru01 177.5(5) . . ?
C00Q C00L Fe03 70.9(3) . . ?
C00Q C00L C02N 124.0(6) . . ?
C01W C00L Fe03 72.3(3) . . ?
C01W C00L C00Q 107.0(6) . . ?
C01W C00L C02N 126.8(6) . . ?
C02N C00L Fe03 135.2(5) . . ?
C00J C00M H00M 119.7 . . ?
C01X C00M C00J 120.5(6) . . ?
C01X C00M H00M 119.7 . . ?
C019 C00N P005 121.3(5) . . ?
C019 C00N C01E 119.3(6) . . ?
C01E C00N P005 119.4(5) . . ?
C021 C00O P004 121.0(5) . . ?
C021 C00O C02Q 118.8(6) . . ?
C02Q C00O P004 120.1(5) . . ?
N00D C00P Ru01 177.4(4) . . ?
C00L C00Q Fe03 69.7(3) . . ?
C00L C00Q C02U 126.3(6) . . ?
C017 C00Q Fe03 71.9(3) . . ?
C017 C00Q C00L 108.3(6) . . ?
C017 C00Q C02U 124.1(6) . . ?
C02U C00Q Fe03 134.6(4) . . ?
C01N C00R P004 120.3(4) . . ?
C031 C00R P004 121.8(5) . . ?
C031 C00R C01N 117.9(6) . . ?
N00C C00S H00S 117.7 . . ?
N00C C00S C01Y 124.5(6) . . ?
C01Y C00S H00S 117.7 . . ?
C00V C00T Fe02 71.5(3) . . ?
C00V C00T C00Z 107.7(5) . . ?
C00V C00T C02F 124.8(6) . . ?
C00Z C00T Fe02 71.8(3) . . ?
C00Z C00T C02F 126.3(6) . . ?
C02F C00T Fe02 131.8(4) . . ?
C00Z C00U Fe02 71.0(3) . . ?
C00Z C00U C02C 125.0(6) . . ?
C014 C00U Fe02 71.1(3) . . ?
C014 C00U C00Z 109.4(5) . . ?
C014 C00U C02C 125.2(5) . . ?
C02C C00U Fe02 129.9(4) . . ?
C00T C00V Fe02 69.6(3) . . ?
C00T C00V C02H 127.1(6) . . ?
C014 C00V Fe02 71.2(3) . . ?
C014 C00V C00T 107.4(5) . . ?
C014 C00V C02H 124.1(5) . . ?
C02H C00V Fe02 135.1(4) . . ?
C015 C00X H00X 120.4 . . ?
C015 C00X C01F 119.2(6) . . ?
C01F C00X H00X 120.4 . . ?
C01D C00Y H00Y 119.7 . . ?
C01S C00Y H00Y 119.7 . . ?
C01S C00Y C01D 120.5(7) . . ?
C00T C00Z Fe02 69.0(3) . . ?
C00T C00Z C029 127.3(5) . . ?
C00U C00Z Fe02 71.0(3) . . ?
C00U C00Z C00T 107.2(5) . . ?
C00U C00Z C029 124.2(6) . . ?
C029 C00Z Fe02 135.4(4) . . ?
N00I C010 H010 118.0 . . ?
N00I C010 C01I 124.0(6) . . ?
C01I C010 H010 118.0 . . ?
P004 C011 H01A 110.0 . . ?
P004 C011 H01B 110.0 . . ?
H01A C011 H01B 108.4 . . ?
C01L C011 P004 108.4(4) . . ?
C01L C011 H01A 110.0 . . ?
C01L C011 H01B 110.0 . . ?
C013 C012 P005 120.5(5) . . ?
C01O C012 P005 120.8(4) . . ?
C01O C012 C013 118.7(5) . . ?
C012 C013 H013 120.3 . . ?
C01U C013 C012 119.5(6) . . ?
C01U C013 H013 120.3 . . ?
C00U C014 Fe02 71.1(3) . . ?
C00U C014 C00V 108.3(5) . . ?
C00U C014 C02M 126.4(6) . . ?
C00V C014 Fe02 70.3(3) . . ?
C00V C014 C02M 125.0(6) . . ?
C02M C014 Fe02 129.4(4) . . ?
N00F C015 H015 117.4 . . ?
C00X C015 N00F 125.1(6) . . ?
C00X C015 H015 117.4 . . ?
C024 C016 P006 119.4(5) . . ?
C02B C016 P006 122.8(5) . . ?
C02B C016 C024 117.7(6) . . ?
C00Q C017 Fe03 69.7(3) . . ?
C00Q C017 C02P 128.5(7) . . ?
C01P C017 Fe03 70.3(3) . . ?
C01P C017 C00Q 106.7(6) . . ?
C01P C017 C02P 124.3(6) . . ?
C02P C017 Fe03 130.8(4) . . ?
N00F C018 H018 117.3 . . ?
N00F C018 C01T 125.4(5) . . ?
C01T C018 H018 117.3 . . ?
C00N C019 H019 120.8 . . ?
C02D C019 C00N 118.4(7) . . ?
C02D C019 H019 120.8 . . ?
P07 C01A H01C 110.0 . . ?
P07 C01A H01D 110.0 . . ?
H01C C01A H01D 108.4 . . ?
C01M C01A P07 108.3(4) . . ?
C01M C01A H01C 110.0 . . ?
C01M C01A H01D 110.0 . . ?
N00G C01B H01E 116.2 . . ?
N00G C01B C025 127.6(6) . . ?
C025 C01B H01E 116.2 . . ?
C01F N01C C03R 119.5(6) . . ?
C01F N01C C03U 119.1(6) . . ?
C03U N01C C03R 121.1(6) . . ?
C00Y C01D C025 114.5(6) . . ?
N020 C01D C00Y 123.8(7) . . ?
N020 C01D C025 121.5(7) . . ?
C00N C01E H01F 120.2 . . ?
C022 C01E C00N 119.5(7) . . ?
C022 C01E H01F 120.2 . . ?
C00X C01F C01T 116.7(6) . . ?
N01C C01F C00X 121.3(6) . . ?
N01C C01F C01T 122.0(6) . . ?
C01K N01G C03V 119.1(6) . . ?
C01K N01G C041 123.0(7) . . ?
C03V N01G C041 117.6(7) . . ?
C01R C01H P07 121.7(5) . . ?
C01R C01H C03H 118.9(6) . . ?
C03H C01H P07 119.3(6) . . ?
C010 C01I H01I 119.3 . . ?
C010 C01I C01V 121.3(6) . . ?
C01V C01I H01I 119.3 . . ?
C01X C01J H01J 119.2 . . ?
C02E C01J H01J 119.2 . . ?
C02E C01J C01X 121.7(6) . . ?
N01G C01K C01Y 123.9(6) . . ?
N01G C01K C02L 120.8(6) . . ?
C01Y C01K C02L 115.2(5) . . ?
P006 C01L H01G 109.0 . . ?
P006 C01L H01H 109.0 . . ?
C011 C01L P006 112.8(4) . . ?
C011 C01L H01G 109.0 . . ?
C011 C01L H01H 109.0 . . ?
H01G C01L H01H 107.8 . . ?
P005 C01M H01K 109.4 . . ?
P005 C01M H01L 109.4 . . ?
C01A C01M P005 111.2(4) . . ?
C01A C01M H01K 109.4 . . ?
C01A C01M H01L 109.4 . . ?
H01K C01M H01L 108.0 . . ?
C00R C01N H01N 119.2 . . ?
C02G C01N C00R 121.6(6) . . ?
C02G C01N H01N 119.2 . . ?
C012 C01O H01O 119.9 . . ?
C012 C01O C02Y 120.2(7) . . ?
C02Y C01O H01O 119.9 . . ?
C017 C01P Fe03 71.4(3) . . ?
C017 C01P C02R 123.0(7) . . ?
C01W C01P Fe03 71.6(3) . . ?
C01W C01P C017 109.8(5) . . ?
C01W C01P C02R 126.4(7) . . ?
C02R C01P Fe03 131.2(4) . . ?
N00C C01Q H01Q 117.5 . . ?
N00C C01Q C02L 125.0(6) . . ?
C02L C01Q H01Q 117.5 . . ?
C01H C01R H01R 119.8 . . ?
C01H C01R C02Z 120.4(8) . . ?
C02Z C01R H01R 119.8 . . ?
N00G C01S C00Y 126.2(6) . . ?
N00G C01S H01S 116.9 . . ?
C00Y C01S H01S 116.9 . . ?
C018 C01T C01F 118.4(5) . . ?
C018 C01T H01T 120.8 . . ?
C01F C01T H01T 120.8 . . ?
C013 C01U H01U 119.2 . . ?
C02V C01U C013 121.7(6) . . ?
C02V C01U H01U 119.2 . . ?
C01I C01V C035 115.5(6) . . ?
N030 C01V C01I 124.8(7) . . ?
N030 C01V C035 119.7(7) . . ?
C00L C01W Fe03 69.1(3) . . ?
C00L C01W C03S 125.6(7) . . ?
C01P C01W Fe03 70.8(3) . . ?
C01P C01W C00L 108.0(6) . . ?
C01P C01W C03S 125.5(7) . . ?
C03S C01W Fe03 134.3(5) . . ?
C00M C01X H01X 120.3 . . ?
C01J C01X C00M 119.3(6) . . ?
C01J C01X H01X 120.3 . . ?
C00S C01Y H01Y 119.9 . . ?
C01K C01Y C00S 120.1(6) . . ?
C01K C01Y H01Y 119.9 . . ?
C02X C01Z P07 121.7(6) . . ?
C037 C01Z P07 122.3(6) . . ?
C037 C01Z C02X 115.9(7) . . ?
C01D N020 C03N 121.5(8) . . ?
C01D N020 C03W 119.8(8) . . ?
C03N N020 C03W 118.7(8) . . ?
C00O C021 H021 119.9 . . ?
C00O C021 C03D 120.2(7) . . ?
C03D C021 H021 119.9 . . ?
C01E C022 H022 119.0 . . ?
C01E C022 C02I 122.0(8) . . ?
C02I C022 H022 119.0 . . ?
C00J C023 H023 119.3 . . ?
C02E C023 C00J 121.5(6) . . ?
C02E C023 H023 119.3 . . ?
C016 C024 H024 119.7 . . ?
C016 C024 C033 120.5(7) . . ?
C033 C024 H024 119.7 . . ?
C01B C025 C01D 117.7(6) . . ?
C01B C025 H025 121.2 . . ?
C01D C025 H025 121.2 . . ?
N00I C027 H027 118.4 . . ?
N00I C027 C035 123.1(6) . . ?
C035 C027 H027 118.4 . . ?
C00Z C029 H02A 109.5 . . ?
C00Z C029 H02B 109.5 . . ?
C00Z C029 H02C 109.5 . . ?
H02A C029 H02B 109.5 . . ?
H02A C029 H02C 109.5 . . ?
H02B C029 H02C 109.5 . . ?
C016 C02B H02D 119.3 . . ?
C016 C02B C03A 121.3(7) . . ?
C03A C02B H02D 119.3 . . ?
C00U C02C H02E 109.5 . . ?
C00U C02C H02F 109.5 . . ?
C00U C02C H02G 109.5 . . ?
H02E C02C H02F 109.5 . . ?
H02E C02C H02G 109.5 . . ?
H02F C02C H02G 109.5 . . ?
C019 C02D H02H 119.2 . . ?
C02I C02D C019 121.6(7) . . ?
C02I C02D H02H 119.2 . . ?
C01J C02E C023 118.7(6) . . ?
C01J C02E H02I 120.6 . . ?
C023 C02E H02I 120.6 . . ?
C00T C02F H02J 109.5 . . ?
C00T C02F H02K 109.5 . . ?
C00T C02F H02L 109.5 . . ?
H02J C02F H02K 109.5 . . ?
H02J C02F H02L 109.5 . . ?
H02K C02F H02L 109.5 . . ?
C01N C02G H02M 120.1 . . ?
C032 C02G C01N 119.7(7) . . ?
C032 C02G H02M 120.1 . . ?
C00V C02H H02N 109.5 . . ?
C00V C02H H02O 109.5 . . ?
C00V C02H H02P 109.5 . . ?
H02N C02H H02O 109.5 . . ?
H02N C02H H02P 109.5 . . ?
H02O C02H H02P 109.5 . . ?
C022 C02I H02Q 120.4 . . ?
C02D C02I C022 119.1(7) . . ?
C02D C02I H02Q 120.4 . . ?
C01K C02L H02R 120.4 . . ?
C01Q C02L C01K 119.2(6) . . ?
C01Q C02L H02R 120.4 . . ?
C014 C02M H02S 109.5 . . ?
C014 C02M H02T 109.5 . . ?
C014 C02M H02U 109.5 . . ?
H02S C02M H02T 109.5 . . ?
H02S C02M H02U 109.5 . . ?
H02T C02M H02U 109.5 . . ?
C00L C02N H02V 109.5 . . ?
C00L C02N H02W 109.5 . . ?
C00L C02N H02X 109.5 . . ?
H02V C02N H02W 109.5 . . ?
H02V C02N H02X 109.5 . . ?
H02W C02N H02X 109.5 . . ?
C039 C02O H02Y 119.8 . . ?
C039 C02O C03D 120.5(7) . . ?
C03D C02O H02Y 119.8 . . ?
C017 C02P H02Z 109.5 . . ?
C017 C02P H 109.5 . . ?
C017 C02P HA 109.5 . . ?
H02Z C02P H 109.5 . . ?
H02Z C02P HA 109.5 . . ?
H C02P HA 109.5 . . ?
C00O C02Q H02 121.1 . . ?
C039 C02Q C00O 117.7(7) . . ?
C039 C02Q H02 121.1 . . ?
C01P C02R H1 109.5 . . ?
C01P C02R HB 109.5 . . ?
C01P C02R HC 109.5 . . ?
H1 C02R HB 109.5 . . ?
H1 C02R HC 109.5 . . ?
HB C02R HC 109.5 . . ?
C00Q C02U H2 109.5 . . ?
C00Q C02U HD 109.5 . . ?
C00Q C02U HE 109.5 . . ?
H2 C02U HD 109.5 . . ?
H2 C02U HE 109.5 . . ?
HD C02U HE 109.5 . . ?
C01U C02V H3 120.0 . . ?
C01U C02V C02Y 120.1(6) . . ?
C02Y C02V H3 120.0 . . ?
C01Z C02X H4 120.9 . . ?
C03T C02X C01Z 118.3(9) . . ?
C03T C02X H4 120.9 . . ?
C01O C02Y H5 120.1 . . ?
C02V C02Y C01O 119.8(7) . . ?
C02V C02Y H5 120.1 . . ?
C01R C02Z H6 120.7 . . ?
C036 C02Z C01R 118.7(9) . . ?
C036 C02Z H6 120.7 . . ?
C01V N030 C043 121.2(8) . . ?
C01V N030 C046 118.6(8) . . ?
C043 N030 C046 120.2(8) . . ?
C00R C031 H031 119.9 . . ?
C00R C031 C03C 120.1(7) . . ?
C03C C031 H031 119.9 . . ?
C02G C032 H032 119.8 . . ?
C02G C032 C03C 120.3(7) . . ?
C03C C032 H032 119.8 . . ?
C024 C033 H033 120.5 . . ?
C03G C033 C024 119.0(7) . . ?
C03G C033 H033 120.5 . . ?
C037 C034 H034 121.7 . . ?
C03J C034 H034 121.7 . . ?
C03J C034 C037 116.7(10) . . ?
C01V C035 C027 120.5(7) . . ?
C01V C035 H035 119.8 . . ?
C027 C035 H035 119.8 . . ?
C02Z C036 H036 119.1 . . ?
C03K C036 C02Z 121.8(8) . . ?
C03K C036 H036 119.1 . . ?
C01Z C037 C034 125.7(9) . . ?
C01Z C037 H037 117.1 . . ?
C034 C037 H037 117.1 . . ?
C02O C039 C02Q 122.4(8) . . ?
C02O C039 H039 118.8 . . ?
C02Q C039 H039 118.8 . . ?
C02B C03A H03A 119.7 . . ?
C03G C03A C02B 120.6(8) . . ?
C03G C03A H03A 119.7 . . ?
C031 C03C H03C 119.9 . . ?
C032 C03C C031 120.2(7) . . ?
C032 C03C H03C 119.9 . . ?
C021 C03D H03D 119.8 . . ?
C02O C03D C021 120.3(8) . . ?
C02O C03D H03D 119.8 . . ?
C033 C03G H03G 119.6 . . ?
C03A C03G C033 120.7(7) . . ?
C03A C03G H03G 119.6 . . ?
C01H C03H H03H 120.8 . . ?
C03K C03H C01H 118.4(8) . . ?
C03K C03H H03H 120.8 . . ?
C034 C03J H03J 118.5 . . ?
C034 C03J C03T 123.0(9) . . ?
C03T C03J H03J 118.5 . . ?
C036 C03K C03H 121.7(9) . . ?
C036 C03K H03K 119.1 . . ?
C03H C03K H03K 119.1 . . ?
N020 C03N H03B 109.5 . . ?
N020 C03N H03E 109.5 . . ?
N020 C03N H03F 109.5 . . ?
H03B C03N H03E 109.5 . . ?
H03B C03N H03F 109.5 . . ?
H03E C03N H03F 109.5 . . ?
N01C C03R H03I 109.5 . . ?
N01C C03R H03L 109.5 . . ?
N01C C03R H03M 109.5 . . ?
H03I C03R H03L 109.5 . . ?
H03I C03R H03M 109.5 . . ?
H03L C03R H03M 109.5 . . ?
C01W C03S H03N 109.5 . . ?
C01W C03S H03O 109.5 . . ?
C01W C03S H03P 109.5 . . ?
H03N C03S H03O 109.5 . . ?
H03N C03S H03P 109.5 . . ?
H03O C03S H03P 109.5 . . ?
C02X C03T H03T 119.9 . . ?
C03J C03T C02X 120.1(10) . . ?
C03J C03T H03T 119.9 . . ?
N01C C03U H03Q 109.5 . . ?
N01C C03U H03R 109.5 . . ?
N01C C03U H03S 109.5 . . ?
H03Q C03U H03R 109.5 . . ?
H03Q C03U H03S 109.5 . . ?
H03R C03U H03S 109.5 . . ?
N01G C03V H03U 109.5 . . ?
N01G C03V H03V 109.5 . . ?
N01G C03V H03W 109.5 . . ?
H03U C03V H03V 109.5 . . ?
H03U C03V H03W 109.5 . . ?
H03V C03V H03W 109.5 . . ?
N020 C03W H03X 109.5 . . ?
N020 C03W H03Y 109.5 . . ?
N020 C03W HF 109.5 . . ?
H03X C03W H03Y 109.5 . . ?
H03X C03W HF 109.5 . . ?
H03Y C03W HF 109.5 . . ?
N01G C041 H04A 109.5 . . ?
N01G C041 H04B 109.5 . . ?
N01G C041 H04C 109.5 . . ?
H04A C041 H04B 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
N030 C043 H04D 109.5 . . ?
N030 C043 H04E 109.5 . . ?
N030 C043 H04F 109.5 . . ?
H04D C043 H04E 109.5 . . ?
H04D C043 H04F 109.5 . . ?
H04E C043 H04F 109.5 . . ?
N030 C046 H04G 109.5 . . ?
N030 C046 H04H 109.5 . . ?
N030 C046 H04I 109.5 . . ?
H04G C046 H04H 109.5 . . ?
H04G C046 H04I 109.5 . . ?
H04H C046 H04I 109.5 . . ?
F3 P2 F7 84.6(7) . . ?
F4 P2 F3 86.6(6) . . ?
F4 P2 F5 87.6(5) . . ?
F4 P2 F6 161.3(9) . . ?
F4 P2 F7 82.6(8) . . ?
F4 P2 F8 112.1(10) . . ?
F5 P2 F3 173.9(6) . . ?
F5 P2 F7 92.7(6) . . ?
F6 P2 F3 91.6(6) . . ?
F6 P2 F5 93.3(5) . . ?
F6 P2 F7 78.7(8) . . ?
F8 P2 F3 88.6(7) . . ?
F8 P2 F5 95.4(7) . . ?
F8 P2 F6 86.4(7) . . ?
F8 P2 F7 163.5(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N00C C00S C01Y -177.7(5) . . . . ?
Ru01 N00C C01Q C02L 174.8(5) . . . . ?
Ru01 N00F C015 C00X -168.3(5) . . . . ?
Ru01 N00F C018 C01T 170.7(5) . . . . ?
Ru01 N00G C01B C025 169.9(5) . . . . ?
Ru01 N00G C01S C00Y -168.0(5) . . . . ?
Ru01 N00I C010 C01I 173.2(5) . . . . ?
Ru01 N00I C027 C035 -170.0(5) . . . . ?
Fe02 P004 C00O C021 -49.7(6) . . . . ?
Fe02 P004 C00O C02Q 131.9(5) . . . . ?
Fe02 P004 C00R C01N -30.7(5) . . . . ?
Fe02 P004 C00R C031 149.6(5) . . . . ?
Fe02 P004 C011 C01L -57.2(4) . . . . ?
Fe02 P006 C00J C00M -7.4(5) . . . . ?
Fe02 P006 C00J C023 170.6(4) . . . . ?
Fe02 P006 C016 C024 93.2(5) . . . . ?
Fe02 P006 C016 C02B -83.1(6) . . . . ?
Fe02 P006 C01L C011 -0.8(4) . . . . ?
Fe02 C00T C00V C014 -61.5(4) . . . . ?
Fe02 C00T C00V C02H 131.7(6) . . . . ?
Fe02 C00T C00Z C00U 61.1(4) . . . . ?
Fe02 C00T C00Z C029 -131.8(6) . . . . ?
Fe02 C00U C00Z C00T -59.8(4) . . . . ?
Fe02 C00U C00Z C029 132.6(6) . . . . ?
Fe02 C00U C014 C00V 60.7(4) . . . . ?
Fe02 C00U C014 C02M -125.5(6) . . . . ?
Fe02 C00V C014 C00U -61.3(4) . . . . ?
Fe02 C00V C014 C02M 124.8(5) . . . . ?
Fe03 P005 C00N C019 -17.0(5) . . . . ?
Fe03 P005 C00N C01E 166.0(4) . . . . ?
Fe03 P005 C012 C013 110.6(5) . . . . ?
Fe03 P005 C012 C01O -68.2(5) . . . . ?
Fe03 P005 C01M C01A -9.0(5) . . . . ?
Fe03 P07 C01A C01M -57.1(4) . . . . ?
Fe03 P07 C01H C01R -4.7(6) . . . . ?
Fe03 P07 C01H C03H 178.6(5) . . . . ?
Fe03 P07 C01Z C02X 123.6(5) . . . . ?
Fe03 P07 C01Z C037 -53.2(7) . . . . ?
Fe03 C00L C00Q C017 -61.9(4) . . . . ?
Fe03 C00L C00Q C02U 131.0(6) . . . . ?
Fe03 C00L C01W C01P 60.3(4) . . . . ?
Fe03 C00L C01W C03S -130.2(7) . . . . ?
Fe03 C00Q C017 C01P -60.9(4) . . . . ?
Fe03 C00Q C017 C02P 126.5(6) . . . . ?
Fe03 C017 C01P C01W -61.6(4) . . . . ?
Fe03 C017 C01P C02R 127.6(6) . . . . ?
Fe03 C01P C01W C00L -59.3(4) . . . . ?
Fe03 C01P C01W C03S 131.3(6) . . . . ?
P004 C00O C021 C03D -177.7(6) . . . . ?
P004 C00O C02Q C039 -179.5(5) . . . . ?
P004 C00R C01N C02G 178.8(5) . . . . ?
P004 C00R C031 C03C -176.6(6) . . . . ?
P004 C011 C01L P006 37.4(5) . . . . ?
P005 C00N C019 C02D -179.0(5) . . . . ?
P005 C00N C01E C022 179.0(5) . . . . ?
P005 C012 C013 C01U -178.4(5) . . . . ?
P005 C012 C01O C02Y 178.0(6) . . . . ?
P006 C00J C00M C01X 179.1(5) . . . . ?
P006 C00J C023 C02E -179.4(5) . . . . ?
P006 C016 C024 C033 -176.3(5) . . . . ?
P006 C016 C02B C03A 176.3(6) . . . . ?
P07 C01A C01M P005 42.4(5) . . . . ?
P07 C01H C01R C02Z -177.6(5) . . . . ?
P07 C01H C03H C03K 176.5(6) . . . . ?
P07 C01Z C02X C03T 179.2(6) . . . . ?
P07 C01Z C037 C034 178.2(7) . . . . ?
N00C C00S C01Y C01K 2.7(11) . . . . ?
N00C C01Q C02L C01K 2.9(10) . . . . ?
N00F C018 C01T C01F -1.5(10) . . . . ?
N00G C01B C025 C01D -0.5(10) . . . . ?
N00I C010 C01I C01V -1.6(10) . . . . ?
N00I C027 C035 C01V -5.1(11) . . . . ?
C00J P006 C016 C024 -38.1(5) . . . . ?
C00J P006 C016 C02B 145.7(6) . . . . ?
C00J P006 C01L C011 123.3(4) . . . . ?
C00J C00M C01X C01J -1.4(9) . . . . ?
C00J C023 C02E C01J 1.8(10) . . . . ?
C00L C00Q C017 Fe03 60.4(4) . . . . ?
C00L C00Q C017 C01P -0.5(6) . . . . ?
C00L C00Q C017 C02P -173.0(6) . . . . ?
C00M C00J C023 C02E -1.2(9) . . . . ?
C00N P005 C012 C013 -20.8(5) . . . . ?
C00N P005 C012 C01O 160.4(5) . . . . ?
C00N P005 C01M C01A 116.2(4) . . . . ?
C00N C019 C02D C02I 1.3(11) . . . . ?
C00N C01E C022 C02I -1.2(10) . . . . ?
C00O P004 C00R C01N -169.3(5) . . . . ?
C00O P004 C00R C031 11.1(6) . . . . ?
C00O P004 C011 C01L 71.9(4) . . . . ?
C00O C021 C03D C02O -2.5(14) . . . . ?
C00O C02Q C039 C02O -3.3(12) . . . . ?
C00Q C00L C01W Fe03 -62.8(4) . . . . ?
C00Q C00L C01W C01P -2.5(6) . . . . ?
C00Q C00L C01W C03S 167.0(6) . . . . ?
C00Q C017 C01P Fe03 60.5(4) . . . . ?
C00Q C017 C01P C01W -1.1(6) . . . . ?
C00Q C017 C01P C02R -171.9(5) . . . . ?
C00R P004 C00O C021 83.9(6) . . . . ?
C00R P004 C00O C02Q -94.4(6) . . . . ?
C00R P004 C011 C01L -179.2(4) . . . . ?
C00R C01N C02G C032 -0.1(10) . . . . ?
C00R C031 C03C C032 -4.4(13) . . . . ?
C00S N00C C01Q C02L -3.9(9) . . . . ?
C00T C00V C014 Fe02 60.5(4) . . . . ?
C00T C00V C014 C00U -0.8(6) . . . . ?
C00T C00V C014 C02M -174.7(5) . . . . ?
C00V C00T C00Z Fe02 -62.8(4) . . . . ?
C00V C00T C00Z C00U -1.7(6) . . . . ?
C00V C00T C00Z C029 165.3(5) . . . . ?
C00X C01F C01T C018 3.3(9) . . . . ?
C00Y C01D N020 C03N -179.2(8) . . . . ?
C00Y C01D N020 C03W 4.0(12) . . . . ?
C00Y C01D C025 C01B 0.9(9) . . . . ?
C00Z C00T C00V Fe02 63.1(4) . . . . ?
C00Z C00T C00V C014 1.6(6) . . . . ?
C00Z C00T C00V C02H -165.2(6) . . . . ?
C00Z C00U C014 Fe02 -61.0(4) . . . . ?
C00Z C00U C014 C00V -0.2(6) . . . . ?
C00Z C00U C014 C02M 173.5(5) . . . . ?
C010 N00I C027 C035 4.8(9) . . . . ?
C010 C01I C01V N030 -176.6(7) . . . . ?
C010 C01I C01V C035 1.4(10) . . . . ?
C011 P004 C00O C021 -162.8(6) . . . . ?
C011 P004 C00O C02Q 18.9(6) . . . . ?
C011 P004 C00R C01N 82.2(5) . . . . ?
C011 P004 C00R C031 -97.5(6) . . . . ?
C012 P005 C00N C019 115.2(5) . . . . ?
C012 P005 C00N C01E -61.8(5) . . . . ?
C012 P005 C01M C01A -135.8(4) . . . . ?
C012 C013 C01U C02V -1.3(10) . . . . ?
C012 C01O C02Y C02V 2.1(12) . . . . ?
C013 C012 C01O C02Y -0.9(10) . . . . ?
C013 C01U C02V C02Y 2.6(11) . . . . ?
C014 C00U C00Z Fe02 61.1(4) . . . . ?
C014 C00U C00Z C00T 1.2(6) . . . . ?
C014 C00U C00Z C029 -166.3(5) . . . . ?
C015 N00F C018 C01T -2.4(9) . . . . ?
C015 C00X C01F N01C 179.2(7) . . . . ?
C015 C00X C01F C01T -1.2(10) . . . . ?
C016 P006 C00J C00M 126.0(5) . . . . ?
C016 P006 C00J C023 -55.9(5) . . . . ?
C016 P006 C01L C011 -130.8(4) . . . . ?
C016 C024 C033 C03G -1.6(11) . . . . ?
C016 C02B C03A C03G 1.3(14) . . . . ?
C017 C01P C01W Fe03 61.5(4) . . . . ?
C017 C01P C01W C00L 2.2(7) . . . . ?
C017 C01P C01W C03S -167.2(6) . . . . ?
C018 N00F C015 C00X 4.9(9) . . . . ?
C019 C00N C01E C022 2.0(8) . . . . ?
C019 C02D C02I C022 -0.5(11) . . . . ?
C01A P07 C01H C01R 108.9(6) . . . . ?
C01A P07 C01H C03H -67.9(6) . . . . ?
C01A P07 C01Z C02X 7.6(6) . . . . ?
C01A P07 C01Z C037 -169.2(6) . . . . ?
C01B N00G C01S C00Y 3.3(9) . . . . ?
N01C C01F C01T C018 -177.1(6) . . . . ?
C01D C00Y C01S N00G -3.1(10) . . . . ?
C01E C00N C019 C02D -2.0(9) . . . . ?
C01E C022 C02I C02D 0.5(11) . . . . ?
C01F C00X C015 N00F -3.1(10) . . . . ?
N01G C01K C01Y C00S 178.4(7) . . . . ?
N01G C01K C02L C01Q 179.1(7) . . . . ?
C01H P07 C01A C01M -179.6(4) . . . . ?
C01H P07 C01Z C02X -102.7(6) . . . . ?
C01H P07 C01Z C037 80.5(6) . . . . ?
C01H C01R C02Z C036 1.6(11) . . . . ?
C01H C03H C03K C036 0.8(13) . . . . ?
C01I C01V N030 C043 174.2(10) . . . . ?
C01I C01V N030 C046 -5.2(14) . . . . ?
C01I C01V C035 C027 1.8(11) . . . . ?
C01L P006 C00J C00M -124.6(5) . . . . ?
C01L P006 C00J C023 53.4(5) . . . . ?
C01L P006 C016 C024 -145.4(5) . . . . ?
C01L P006 C016 C02B 38.3(6) . . . . ?
C01M P005 C00N C019 -136.4(5) . . . . ?
C01M P005 C00N C01E 46.6(5) . . . . ?
C01M P005 C012 C013 -129.3(5) . . . . ?
C01M P005 C012 C01O 51.9(6) . . . . ?
C01N C00R C031 C03C 3.7(11) . . . . ?
C01N C02G C032 C03C -0.5(12) . . . . ?
C01O C012 C013 C01U 0.4(9) . . . . ?
C01Q N00C C00S C01Y 1.1(9) . . . . ?
C01R C01H C03H C03K -0.3(10) . . . . ?
C01R C02Z C036 C03K -1.1(14) . . . . ?
C01S N00G C01B C025 -1.4(9) . . . . ?
C01S C00Y C01D N020 176.2(7) . . . . ?
C01S C00Y C01D C025 0.7(9) . . . . ?
C01U C02V C02Y C01O -3.0(12) . . . . ?
C01W C00L C00Q Fe03 63.7(4) . . . . ?
C01W C00L C00Q C017 1.8(6) . . . . ?
C01W C00L C00Q C02U -165.3(6) . . . . ?
C01X C01J C02E C023 -2.2(10) . . . . ?
C01Y C01K C02L C01Q 1.0(10) . . . . ?
C01Z P07 C01A C01M 72.9(4) . . . . ?
C01Z P07 C01H C01R -142.5(6) . . . . ?
C01Z P07 C01H C03H 40.7(6) . . . . ?
C01Z C02X C03T C03J 6.4(13) . . . . ?
N020 C01D C025 C01B -174.7(6) . . . . ?
C021 C00O C02Q C039 2.1(10) . . . . ?
C023 C00J C00M C01X 1.0(9) . . . . ?
C024 C016 C02B C03A 0.0(11) . . . . ?
C024 C033 C03G C03A 2.9(13) . . . . ?
C025 C01D N020 C03N -4.1(12) . . . . ?
C025 C01D N020 C03W 179.1(8) . . . . ?
C027 N00I C010 C01I -1.5(8) . . . . ?
C02B C016 C024 C033 0.2(10) . . . . ?
C02B C03A C03G C033 -2.8(15) . . . . ?
C02C C00U C00Z Fe02 -125.9(6) . . . . ?
C02C C00U C00Z C00T 174.2(5) . . . . ?
C02C C00U C00Z C029 6.7(9) . . . . ?
C02C C00U C014 Fe02 126.0(6) . . . . ?
C02C C00U C014 C00V -173.2(5) . . . . ?
C02C C00U C014 C02M 0.5(9) . . . . ?
C02E C01J C01X C00M 2.0(10) . . . . ?
C02F C00T C00V Fe02 -128.6(6) . . . . ?
C02F C00T C00V C014 170.0(6) . . . . ?
C02F C00T C00V C02H 3.1(10) . . . . ?
C02F C00T C00Z Fe02 129.0(6) . . . . ?
C02F C00T C00Z C00U -169.9(6) . . . . ?
C02F C00T C00Z C029 -2.8(10) . . . . ?
C02G C032 C03C C031 2.7(13) . . . . ?
C02H C00V C014 Fe02 -132.2(6) . . . . ?
C02H C00V C014 C00U 166.5(6) . . . . ?
C02H C00V C014 C02M -7.4(9) . . . . ?
C02L C01K C01Y C00S -3.6(10) . . . . ?
C02N C00L C00Q Fe03 -132.3(6) . . . . ?
C02N C00L C00Q C017 165.9(6) . . . . ?
C02N C00L C00Q C02U -1.2(10) . . . . ?
C02N C00L C01W Fe03 133.7(6) . . . . ?
C02N C00L C01W C01P -165.9(6) . . . . ?
C02N C00L C01W C03S 3.5(11) . . . . ?
C02P C017 C01P Fe03 -126.6(6) . . . . ?
C02P C017 C01P C01W 171.9(6) . . . . ?
C02P C017 C01P C02R 1.1(9) . . . . ?
C02Q C00O C021 C03D 0.6(11) . . . . ?
C02R C01P C01W Fe03 -128.1(6) . . . . ?
C02R C01P C01W C00L 172.7(6) . . . . ?
C02R C01P C01W C03S 3.2(10) . . . . ?
C02U C00Q C017 Fe03 -132.1(6) . . . . ?
C02U C00Q C017 C01P 167.0(5) . . . . ?
C02U C00Q C017 C02P -5.6(10) . . . . ?
C02X C01Z C037 C034 1.3(12) . . . . ?
C02Z C036 C03K C03H -0.1(15) . . . . ?
N030 C01V C035 C027 179.9(7) . . . . ?
C031 C00R C01N C02G -1.5(9) . . . . ?
C034 C03J C03T C02X -6.6(16) . . . . ?
C035 C01V N030 C043 -3.7(14) . . . . ?
C035 C01V N030 C046 176.9(9) . . . . ?
C037 C01Z C02X C03T -3.8(11) . . . . ?
C037 C034 C03J C03T 3.8(16) . . . . ?
C039 C02O C03D C021 1.5(14) . . . . ?
C03D C02O C039 C02Q 1.5(13) . . . . ?
C03H C01H C01R C02Z -0.9(10) . . . . ?
C03J C034 C037 C01Z -1.2(14) . . . . ?
C03R N01C C01F C00X -9.3(11) . . . . ?
C03R N01C C01F C01T 171.1(7) . . . . ?
C03U N01C C01F C00X 176.6(8) . . . . ?
C03U N01C C01F C01T -2.9(12) . . . . ?
C03V N01G C01K C01Y -1.9(14) . . . . ?
C03V N01G C01K C02L -179.9(9) . . . . ?
C041 N01G C01K C01Y -176.0(10) . . . . ?
C041 N01G C01K C02L 6.1(14) . . . . ?

_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 -0.313 0.000 0.500 1517.2 234.3 ?
2 0.000 0.185 0.228 7.2 0.0 ?
3 -0.800 0.500 0.000 1517.2 234.3 ?
4 0.000 0.315 0.728 7.2 0.0 ?
5 0.000 0.685 0.272 7.2 0.0 ?
6 0.000 0.815 0.772 7.2 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'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Efflorescent
