# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

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

data_wh-2
_database_code_depnum_ccdc_archive 'CCDC 2424711'
loop_
_audit_author_name
_audit_author_address
'Hao Wang'
;Fujian Insitute of Research on the Structrue of Matter
China
;
_audit_update_record             
;
2025-03-13 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_audit_creation_date             2025-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H103 Cl Fe3 N7 P6 Ru, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C109 H105 Cl3 F12 Fe3 N7 P8 Ru'
_chemical_formula_weight         2363.72
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   17.5721(3)
_cell_length_b                   17.3121(2)
_cell_length_c                   35.2530(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.2150(10)
_cell_angle_gamma                90
_cell_volume                     10554.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30524
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      67.0240
_cell_measurement_theta_min      2.5430
_shelx_estimated_absorpt_T_max   0.548
_shelx_estimated_absorpt_T_min   0.548
_exptl_absorpt_coefficient_mu    6.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4836
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            74182
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         2.547
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -27.00   0.50    0.19    --  -97.00  61.00-180.00   78
  2  ω    -53.00 -26.00   0.50    0.19    --  -97.00  45.00-180.00   54
  3  ω    -72.00 -24.00   0.50    0.19    --  -97.00  61.00 -60.00   96
  4  ω    -53.00 -27.00   0.50    0.19    --  -97.00  45.00   0.00   52
  5  ω    -66.00 -28.00   0.50    0.19    --  -97.00  61.00  30.00   76
  6  ω    -54.00 -25.00   0.50    0.19    --  -97.00  45.00  90.00   58
  7  ω    -54.00 -25.00   0.50    0.19    --  -97.00  45.00 120.00   58
  8  ω    -54.00 -26.00   0.50    0.19    --  -97.00  45.00  60.00   56
  9  ω    -57.00  13.00   0.50    0.05    --  -46.22  86.00 -32.00  140
 10  ω   -116.00 -30.00   0.50    0.05    --  -46.22 -57.00 150.00  172
 11  ω    -70.00 -44.00   0.50    0.19    --  -97.00  86.00 -32.00   52
 12  ω    128.00 153.00   0.50    0.19    --  106.84  61.00 -90.00   50
 13  ω     91.00 116.00   0.50    0.19    --  106.84  61.00 -90.00   50
 14  ω     96.00 175.00   0.50    0.19    --  106.84  86.00 -32.00  158
 15  ω     37.00  67.00   0.50    0.19    --  106.84 -61.00  30.00   60
 16  ω     36.00  63.00   0.50    0.19    --  106.84 -61.00   0.00   54
 17  ω     34.00  66.00   0.50    0.19    --  106.84 -61.00-150.00   64
 18  ω     43.00  68.00   0.50    0.19    --  106.84 -61.00-180.00   50
 19  ω    -16.00  55.00   0.50    0.05    --   46.22 -86.00-149.00  142
 20  ω     63.00 135.00   0.50    0.19    --  106.84 -86.00-149.00  144
 21  ω    -44.00  28.00   0.50    0.05    --  -46.22  38.00  90.00  144
 22  ω   -138.00-112.00   0.50    0.19    --  -97.00 -30.00 -90.00   52
 23  ω   -108.00 -83.00   0.50    0.19    --  -97.00 -30.00 -90.00   50
 24  ω   -108.00 -83.00   0.50    0.19    --  -97.00 -45.00 -90.00   50
 25  ω   -166.00 -91.00   0.50    0.19    --  -97.00 -30.00-120.00  150
 26  ω   -157.00-117.00   0.50    0.19    --  -97.00 -45.00 -90.00   80
 27  ω   -152.00-126.00   0.50    0.19    --  -97.00 -86.00-149.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15866
_reflns_number_total             18785
_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 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.127a 64-bit (release 16-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         18785
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.019
_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)+(0.0798P)²+18.8261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1477
_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. Rigid bond restraints
 C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C03S) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C03S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl7) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(Cl5)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C035) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03J) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C040)=Sof(C7)=Sof(H7)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C8)=Sof(H8)=
 Sof(C9)=Sof(H9)=Sof(P6A)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C54)=Sof(H54A)=
 Sof(H54B)=1-FVAR(1)
 Sof(P6B)=Sof(C03R)=Sof(H03G)=Sof(H03M)=Sof(C03W)=Sof(H03N)=Sof(H03R)=
 Sof(C03Z)=Sof(C03X)=Sof(H03X)=Sof(C042)=Sof(H042)=Sof(C046)=Sof(H046)=
 Sof(C041)=Sof(H041)=Sof(C03Y)=Sof(H03Y)=FVAR(1)
 Fixed Sof: C03K(0.5) H03K(0.5) C03P(0.5) H03P(0.5) C03Q(0.5) H03Q(0.5)
 C03U(0.5) H03U(0.5) C03V(0.5) H03V(0.5) Cl4(0.5) Cl2(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) C12(0.5) H12(0.5) C15(0.5) H15(0.5) C19(0.5) H19(0.5) C27(0.5)
 H27(0.5) C79(0.5) H79(0.5) Cl5(0.25) Cl6(0.25) Cl7(0.25) Cl3(0.25) C44(0.25)
 H44A(0.25) H44B(0.25) C52(0.25) H52A(0.25) H52B(0.25)
6.a Ternary CH refined with riding coordinates:
 C03K(H03K), C03P(H03P)
6.b Secondary CH2 refined with riding coordinates:
 C01S(H01J,H01M), C01V(H01N,H01O), C023(H02A,H02B), C02P(H02H,H02I), C03R(H03G,
 H03M), C03W(H03N,H03R), C4(H4A,H4B), C11(H11A,H11B), C54(H54A,H54B), C44(H44A,
 H44B), C52(H52A,H52B)
6.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00U(H00U), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011),
 C016(H016), C017(H017), C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E),
 C01G(H01H), C01I(H01I), C01K(H01K), C01L(H01L), C02V(H02V), C03C(H03C),
 C039(H039), C03S(H03S), C01Q(H01Q), C01R(H01R), C01T(H01T), C01U(H01U),
 C01W(H01W), C01X(H01X), C01Z(H01Z), C020(H020), C021(H021), C022(H022),
 C024(H024), C025(H025), C027(H027), C028(H028), C029(H029), C02B(H02C),
 C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02J(H02J), C02K(H02K),
 C02L(H02L), C02N(H02N), C02O(H02O), C02Q(H02Q), C02S(H02S), C02X(H02Z),
 C02Z(H02), C030(H030), C032(H032), C033(H033), C034(H034), C035(H035),
 C036(H036), C037(H037), C038(H038), C03A(H03A), C03B(H03B), C03D(H03D),
 C03E(H03E), C03F(H03F), C03H(H03H), C03I(H03I), C03J(H03J), C03L(H03L),
 C03O(H03O), C03Q(H03Q), C03T(H03T), C03U(H03U), C03V(H03V), C03X(H03X),
 C042(H042), C046(H046), C041(H041), C03Y(H03Y), C7(H7), C5(H5), C6(H6), C8(H8),
  C9(H9), C12(H12), C15(H15), C19(H19), C27(H27), C79(H79), C22(H22)
6.d Fitted hexagon refined as free rotating group:
 C040(C7,C5,C6,C8,C9)
6.e Idealised Me refined as rotating group:
 C01F(H01B,H01F,H01G), C02T(H02M,H02P,H02R), C02U(H02T,H02U,H02W), C02W(H02X,
 H02Y,H)
;
_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 0.55475(2) 0.71956(2) 0.60292(2) 0.03231(9) Uani 1 1 d . . . . .
Fe2 Fe 0.42704(3) 0.80785(3) 0.71004(2) 0.02829(14) Uani 1 1 d . . . . .
Fe1 Fe 0.76304(4) 0.89440(4) 0.57886(2) 0.03665(15) Uani 1 1 d . . . . .
Fe3 Fe 0.37111(4) 0.50462(5) 0.57052(2) 0.0591(2) Uani 1 1 d . . . . .
Cl1 Cl 0.60045(6) 0.65853(6) 0.55176(3) 0.0398(2) Uani 1 1 d . . . . .
P3 P 0.52072(6) 0.87743(5) 0.74265(3) 0.0335(2) Uani 1 1 d . . . . .
P4 P 0.38418(6) 0.91544(5) 0.68180(3) 0.0326(2) Uani 1 1 d . . . . .
P1 P 0.85660(6) 0.82097(6) 0.60819(3) 0.0369(2) Uani 1 1 d . . . . .
P2 P 0.78208(6) 0.95766(6) 0.63343(3) 0.0375(2) Uani 1 1 d . . . . .
P5 P 0.44612(8) 0.42353(7) 0.60764(3) 0.0512(3) Uani 1 1 d . . . . .
P00B P 0.47985(10) 0.26928(12) 0.74503(4) 0.0809(5) Uani 1 1 d . . . . .
P00C P 0.14829(10) 0.72660(11) 0.47551(5) 0.0817(5) Uani 1 1 d . . . . .
P6B P 0.31360(15) 0.49661(11) 0.62519(9) 0.0415(7) Uani 0.567(4) 1 d . . P A 1
N4 N 0.49070(18) 0.7911(2) 0.56243(9) 0.0355(7) Uani 1 1 d . . . . .
N6 N 0.61971(19) 0.64740(18) 0.64315(9) 0.0339(7) Uani 1 1 d . . . . .
N3 N 0.4680(2) 0.6419(2) 0.59808(9) 0.0393(8) Uani 1 1 d . . . . .
F00H F 0.06822(18) 0.7300(2) 0.44607(9) 0.0730(9) Uani 1 1 d . . . . .
N1 N 0.64289(19) 0.79420(19) 0.60502(9) 0.0365(7) Uani 1 1 d . . . . .
N7 N 0.7052(2) 0.55213(19) 0.69882(10) 0.0405(8) Uani 1 1 d . . . . .
F00K F 0.5183(2) 0.2883(3) 0.70798(10) 0.0884(11) Uani 1 1 d . . . . .
N2 N 0.51481(19) 0.77252(18) 0.64628(9) 0.0342(7) Uani 1 1 d . . . . .
N5 N 0.4188(2) 0.8912(2) 0.50531(10) 0.0418(8) Uani 1 1 d . . . . .
F00N F 0.1618(3) 0.8158(3) 0.46884(14) 0.1153(16) Uani 1 1 d . . . . .
F00O F 0.5563(3) 0.2272(3) 0.76369(12) 0.1209(17) Uani 1 1 d . . . . .
C00P C 0.6202(2) 0.8448(2) 0.74546(11) 0.0344(8) Uani 1 1 d . . . . .
C00Q C 0.6296(3) 0.5663(2) 0.69822(11) 0.0390(9) Uani 1 1 d . . . . .
C2 C 0.4831(2) 0.7904(2) 0.67127(11) 0.0299(8) Uani 1 1 d . . . . .
C00S C 0.3277(2) 0.8444(3) 0.61082(12) 0.0385(9) Uani 1 1 d . . . . .
H00S H 0.346010 0.797692 0.623397 0.046 Uiso 1 1 calc R U . . .
C00T C 0.4555(2) 0.9176(2) 0.53958(12) 0.0384(9) Uani 1 1 d . . . . .
C00U C 0.6361(3) 0.7687(2) 0.73766(13) 0.0440(10) Uani 1 1 d . . . . .
H00U H 0.594895 0.734837 0.727676 0.053 Uiso 1 1 calc R U . . .
F00V F 0.1915(2) 0.7072(3) 0.44111(13) 0.1225(19) Uani 1 1 d . . . . .
C00W C 0.5170(3) 0.8924(2) 0.79361(12) 0.0425(10) Uani 1 1 d . . . . .
C00X C 0.8058(3) 0.6844(3) 0.56854(12) 0.0448(10) Uani 1 1 d . . . . .
H00X H 0.759403 0.711548 0.558976 0.054 Uiso 1 1 calc R U . . .
C00Y C 0.6823(2) 0.8931(2) 0.75933(11) 0.0371(9) Uani 1 1 d . . . . .
H00Y H 0.673084 0.945877 0.764294 0.045 Uiso 1 1 calc R U . . .
C00Z C 0.8655(3) 0.7212(3) 0.59303(12) 0.0435(10) Uani 1 1 d . . . . .
C010 C 0.5873(2) 0.6134(2) 0.67062(11) 0.0347(8) Uani 1 1 d . . . . .
H010 H 0.534081 0.622062 0.671094 0.042 Uiso 1 1 calc R U . . .
C011 C 0.4315(3) 0.6935(2) 0.72975(13) 0.0416(10) Uani 1 1 d . . . . .
H011 H 0.475306 0.660560 0.731818 0.050 Uiso 1 1 calc R U . . .
C012 C 0.7045(2) 1.0161(2) 0.64764(12) 0.0393(9) Uani 1 1 d . . . . .
F013 F 0.5164(3) 0.3476(3) 0.76385(11) 0.1227(18) Uani 1 1 d . . . . .
C3 C 0.4284(2) 0.5892(3) 0.59067(11) 0.0392(9) Uani 1 1 d . . . . .
C015 C 0.3363(2) 0.9131(2) 0.63117(12) 0.0372(9) Uani 1 1 d . . . . .
C016 C 0.4914(2) 0.8674(2) 0.56784(11) 0.0360(9) Uani 1 1 d . . . . .
H016 H 0.517180 0.887919 0.591684 0.043 Uiso 1 1 calc R U . . .
C017 C 0.3075(3) 0.9812(3) 0.61247(14) 0.0468(11) Uani 1 1 d . . . . .
H017 H 0.311998 1.028700 0.626169 0.056 Uiso 1 1 calc R U . . .
C018 C 0.7374(2) 0.5847(2) 0.67123(12) 0.0410(9) Uani 1 1 d . . . . .
C019 C 0.5500(3) 0.4213(3) 0.60873(13) 0.0474(11) Uani 1 1 d . . . . .
C01A C 0.2927(3) 0.8426(3) 0.57233(13) 0.0508(11) Uani 1 1 d . . . . .
H01A H 0.287816 0.795114 0.558586 0.061 Uiso 1 1 calc R U . . .
C01C C 0.4504(2) 0.7648(3) 0.52891(11) 0.0392(9) Uani 1 1 d . . . . .
H01C H 0.445966 0.710693 0.524737 0.047 Uiso 1 1 calc R U . . .
C01D C 0.3720(3) 0.7014(2) 0.69738(13) 0.0433(10) Uani 1 1 d . . . . .
H01D H 0.368806 0.674281 0.673707 0.052 Uiso 1 1 calc R U . . .
C01E C 0.3442(3) 0.7828(3) 0.74392(14) 0.0491(11) Uani 1 1 d . . . . .
H01E H 0.319246 0.820327 0.757114 0.059 Uiso 1 1 calc R U . . .
C01F C 0.4587(3) 1.0030(3) 0.54638(13) 0.0448(10) Uani 1 1 d . . . . .
H01B H 0.499431 1.025582 0.534154 0.067 Uiso 1 1 calc R U . . .
H01F H 0.469979 1.013178 0.574152 0.067 Uiso 1 1 calc R U . . .
H01G H 0.408787 1.026040 0.535279 0.067 Uiso 1 1 calc R U . . .
C01G C 0.4137(3) 0.7443(3) 0.75873(12) 0.0456(10) Uani 1 1 d . . . . .
H01H H 0.443575 0.750935 0.783751 0.055 Uiso 1 1 calc R U . . .
C01H C 0.3186(3) 0.9758(3) 0.70404(13) 0.0458(10) Uani 1 1 d . . . . .
C01I C 0.5706(3) 0.8588(3) 0.82281(12) 0.0435(10) Uani 1 1 d . . . . .
H01I H 0.613072 0.830768 0.816448 0.052 Uiso 1 1 calc R U . . .
F01J F 0.2294(3) 0.7241(3) 0.50474(14) 0.136(2) Uani 1 1 d . . . . .
C01K C 0.5848(3) 0.4712(3) 0.58649(14) 0.0483(11) Uani 1 1 d . . . . .
H01K H 0.554701 0.509534 0.571464 0.058 Uiso 1 1 calc R U . . .
C01L C 0.5999(3) 1.1239(3) 0.66740(16) 0.0533(12) Uani 1 1 d . . . . .
H01L H 0.565190 1.161719 0.673845 0.064 Uiso 1 1 calc R U . . .
C01M C 0.8584(3) 1.0306(3) 0.64238(12) 0.0461(10) Uani 1 1 d . . . . .
C02V C 0.9225(3) 1.0246(3) 0.67122(16) 0.0600(13) Uani 1 1 d . . . . .
H02V H 0.929521 0.980166 0.687264 0.072 Uiso 1 1 calc R U . . .
C03C C 0.9771(4) 1.0841(4) 0.6768(2) 0.0792(19) Uani 1 1 d . . . . .
H03C H 1.021164 1.079733 0.696619 0.095 Uiso 1 1 calc R U . . .
C039 C 0.9681(4) 1.1480(5) 0.6542(2) 0.090(2) Uani 1 1 d . . . . .
H039 H 1.005900 1.187802 0.658034 0.108 Uiso 1 1 calc R U . . .
C03S C 0.9052(5) 1.1548(5) 0.6262(2) 0.104(3) Uani 1 1 d . U . . .
H03S H 0.898227 1.199681 0.610447 0.125 Uiso 1 1 calc R U . . .
C1 C 0.6909(2) 0.8334(2) 0.59684(11) 0.0360(9) Uani 1 1 d . . . . .
C01P C 0.4152(2) 0.8147(3) 0.50021(12) 0.0430(10) Uani 1 1 d . . . . .
C01Q C 0.3182(2) 0.7560(2) 0.70600(13) 0.0439(10) Uani 1 1 d . . . . .
H01Q H 0.272466 0.771945 0.689269 0.053 Uiso 1 1 calc R U . . .
C01R C 0.7960(3) 0.8795(3) 0.52515(12) 0.0553(12) Uani 1 1 d . . . . .
H01R H 0.833012 0.843150 0.519667 0.066 Uiso 1 1 calc R U . . .
C01S C 0.4701(2) 0.9761(2) 0.68177(13) 0.0432(10) Uani 1 1 d . . . . .
H01J H 0.501133 0.955359 0.663247 0.052 Uiso 1 1 calc R U . . .
H01M H 0.454146 1.029440 0.673903 0.052 Uiso 1 1 calc R U . . .
C01T C 0.7160(3) 0.8661(3) 0.52201(13) 0.0571(13) Uani 1 1 d . . . . .
H01T H 0.689759 0.819143 0.514266 0.069 Uiso 1 1 calc R U . . .
C01U C 0.7125(3) 1.0442(3) 0.68526(13) 0.0470(10) Uani 1 1 d . . . . .
H01U H 0.754208 1.026754 0.704248 0.056 Uiso 1 1 calc R U . . .
C01V C 0.5180(3) 0.9763(2) 0.72230(14) 0.0457(10) Uani 1 1 d . . . . .
H01N H 0.494802 1.012348 0.738879 0.055 Uiso 1 1 calc R U . . .
H01O H 0.571172 0.994056 0.721406 0.055 Uiso 1 1 calc R U . . .
C01W C 0.7116(3) 0.7412(3) 0.74421(14) 0.0492(11) Uani 1 1 d . . . . .
H01W H 0.721432 0.688657 0.738920 0.059 Uiso 1 1 calc R U . . .
C01X C 0.5907(3) 1.0951(3) 0.63051(14) 0.0497(11) Uani 1 1 d . . . . .
H01X H 0.548646 1.112147 0.611626 0.060 Uiso 1 1 calc R U . . .
F01Y F 0.1048(3) 0.7498(4) 0.50951(12) 0.1337(19) Uani 1 1 d . . . . .
C01Z C 0.7722(3) 0.7895(3) 0.75832(13) 0.0459(10) Uani 1 1 d . . . . .
H01Z H 0.823802 0.770728 0.762733 0.055 Uiso 1 1 calc R U . . .
C020 C 0.6421(2) 1.0419(3) 0.62074(13) 0.0457(10) Uani 1 1 d . . . . .
H020 H 0.634702 1.022364 0.595168 0.055 Uiso 1 1 calc R U . . .
C021 C 0.6946(2) 0.6322(2) 0.64328(12) 0.0402(9) Uani 1 1 d . . . . .
H021 H 0.719097 0.654308 0.623908 0.048 Uiso 1 1 calc R U . . .
C022 C 0.7571(2) 0.8653(2) 0.76594(12) 0.0406(9) Uani 1 1 d . . . . .
H022 H 0.798641 0.898853 0.775864 0.049 Uiso 1 1 calc R U . . .
C023 C 0.8051(3) 0.8850(3) 0.67217(13) 0.0466(10) Uani 1 1 d . . . . .
H02A H 0.841300 0.907845 0.694018 0.056 Uiso 1 1 calc R U . . .
H02B H 0.757140 0.870682 0.681545 0.056 Uiso 1 1 calc R U . . .
C024 C 0.6604(3) 1.0971(3) 0.69523(16) 0.0544(12) Uani 1 1 d . . . . .
H024 H 0.665924 1.115206 0.721016 0.065 Uiso 1 1 calc R U . . .
C025 C 0.4193(4) 0.2083(3) 0.55962(16) 0.0626(14) Uani 1 1 d . . . . .
H025 H 0.430664 0.184461 0.536995 0.075 Uiso 1 1 calc R U . . .
C027 C 0.6816(3) 0.9354(3) 0.53251(13) 0.0562(13) Uani 1 1 d . . . . .
H027 H 0.628246 0.942967 0.532993 0.067 Uiso 1 1 calc R U . . .
C028 C 0.2503(3) 0.9440(3) 0.71154(15) 0.0545(12) Uani 1 1 d . . . . .
H028 H 0.237462 0.891917 0.704720 0.065 Uiso 1 1 calc R U . . .
C029 C 0.2648(3) 0.9106(3) 0.55398(14) 0.0571(13) Uani 1 1 d . . . . .
H029 H 0.240349 0.909623 0.527685 0.069 Uiso 1 1 calc R U . . .
C02B C 0.5625(3) 0.8660(3) 0.86109(13) 0.0529(12) Uani 1 1 d . . . . .
H02C H 0.599598 0.842988 0.880751 0.063 Uiso 1 1 calc R U . . .
F02C F 0.4077(3) 0.3210(4) 0.72724(16) 0.149(2) Uani 1 1 d . . . . .
C02D C 0.7402(3) 0.9905(3) 0.54201(13) 0.0538(12) Uani 1 1 d . . . . .
H02D H 0.733266 1.042058 0.549907 0.065 Uiso 1 1 calc R U . . .
C02E C 0.8117(3) 0.9564(3) 0.53787(13) 0.0531(12) Uani 1 1 d . . . . .
H02E H 0.861005 0.980606 0.542720 0.064 Uiso 1 1 calc R U . . .
C02F C 0.2726(3) 0.9794(3) 0.57394(15) 0.0569(13) Uani 1 1 d . . . . .
H02F H 0.253899 1.025857 0.561267 0.068 Uiso 1 1 calc R U . . .
C02G C 0.8138(3) 0.6078(3) 0.55799(14) 0.0564(12) Uani 1 1 d . . . . .
H02G H 0.772544 0.582798 0.541479 0.068 Uiso 1 1 calc R U . . .
C02H C 0.4241(3) 0.3201(3) 0.60042(13) 0.0497(11) Uani 1 1 d . . . . .
F02I F 0.4433(4) 0.2531(4) 0.78127(15) 0.159(3) Uani 1 1 d . . . . .
C02J C 0.3908(3) 0.2777(3) 0.62548(17) 0.0634(14) Uani 1 1 d . . . . .
H02J H 0.382124 0.299958 0.648975 0.076 Uiso 1 1 calc R U . . .
C02K C 0.1431(3) 0.7010(4) 0.6379(2) 0.0730(19) Uani 1 1 d . . . . .
H02K H 0.109466 0.741733 0.642137 0.088 Uiso 1 1 calc R U . . .
C02L C 0.7075(3) 0.4104(3) 0.60775(17) 0.0621(14) Uani 1 1 d . . . . .
H02L H 0.761080 0.406009 0.606923 0.075 Uiso 1 1 calc R U . . .
C02M C 0.9551(2) 0.8541(3) 0.60956(15) 0.0470(11) Uani 1 1 d . . . . .
C02N C 0.5023(4) 0.9053(4) 0.87055(16) 0.0712(16) Uani 1 1 d . . . . .
H02N H 0.497146 0.910052 0.896824 0.085 Uiso 1 1 calc R U . . .
C02O C 0.6632(3) 0.4659(3) 0.58586(16) 0.0576(12) Uani 1 1 d . . . . .
H02O H 0.686509 0.500365 0.570360 0.069 Uiso 1 1 calc R U . . .
C02P C 0.8416(3) 0.8123(3) 0.65823(12) 0.0447(10) Uani 1 1 d . . . . .
H02H H 0.807567 0.767443 0.660326 0.054 Uiso 1 1 calc R U . . .
H02I H 0.891909 0.802414 0.675151 0.054 Uiso 1 1 calc R U . . .
C02Q C 0.3354(3) 1.0530(3) 0.71458(17) 0.0642(15) Uani 1 1 d . . . . .
H02Q H 0.382159 1.075758 0.709974 0.077 Uiso 1 1 calc R U . . .
F02R F 0.1360(4) 0.6393(3) 0.48233(17) 0.145(2) Uani 1 1 d . . . . .
C02S C 0.3829(3) 0.1683(3) 0.58360(19) 0.0649(15) Uani 1 1 d . . . . .
H02S H 0.366564 0.116742 0.577610 0.078 Uiso 1 1 calc R U . . .
C02T C 0.5930(3) 0.5308(3) 0.72943(16) 0.0650(15) Uani 1 1 d . . . . .
H02M H 0.600746 0.474725 0.729615 0.097 Uiso 1 1 calc R U . . .
H02P H 0.537497 0.542193 0.724620 0.097 Uiso 1 1 calc R U . . .
H02R H 0.616886 0.552295 0.754429 0.097 Uiso 1 1 calc R U . . .
C02U C 0.3722(3) 0.7847(3) 0.46267(13) 0.0584(13) Uani 1 1 d . . . . .
H02T H 0.378589 0.728544 0.461688 0.088 Uiso 1 1 calc R U . . .
H02U H 0.392780 0.808676 0.441407 0.088 Uiso 1 1 calc R U . . .
H02W H 0.317223 0.797239 0.460329 0.088 Uiso 1 1 calc R U . . .
C02W C 0.8216(3) 0.5694(3) 0.67140(15) 0.0563(12) Uani 1 1 d . . . . .
H02X H 0.829538 0.513883 0.668218 0.084 Uiso 1 1 calc R U . . .
H02Y H 0.852025 0.586642 0.695943 0.084 Uiso 1 1 calc R U . . .
H H 0.838037 0.597581 0.650155 0.084 Uiso 1 1 calc R U . . .
C02X C 0.6737(4) 0.3615(3) 0.63081(17) 0.0700(16) Uani 1 1 d . . . . .
H02Z H 0.704255 0.324201 0.646355 0.084 Uiso 1 1 calc R U . . .
C02Y C 0.2415(3) 0.5811(3) 0.6252(2) 0.080(2) Uani 1 1 d . . . . .
C02Z C 0.9326(3) 0.6789(3) 0.60690(17) 0.0609(13) Uani 1 1 d . . . . .
H02 H 0.973592 0.703061 0.624004 0.073 Uiso 1 1 calc R U . . .
C030 C 0.1573(3) 0.6423(4) 0.6635(2) 0.080(2) Uani 1 1 d . . . . .
H030 H 0.133773 0.642308 0.685768 0.096 Uiso 1 1 calc R U . . .
F031 F 0.4437(4) 0.1971(4) 0.72455(17) 0.176(3) Uani 1 1 d . . . . .
C032 C 0.5957(3) 0.3667(3) 0.63137(15) 0.0637(14) Uani 1 1 d . . . . .
H032 H 0.572781 0.332749 0.647297 0.076 Uiso 1 1 calc R U . . .
C033 C 0.2003(3) 0.9894(4) 0.72931(19) 0.0758(17) Uani 1 1 d . . . . .
H033 H 0.153910 0.967394 0.734757 0.091 Uiso 1 1 calc R U . . .
C034 C 0.2276(3) 0.6419(4) 0.5999(2) 0.078(2) Uani 1 1 d . . . . .
H034 H 0.252641 0.643216 0.578101 0.093 Uiso 1 1 calc R U . . .
C035 C 1.0011(3) 0.8753(4) 0.64367(19) 0.0748(17) Uani 1 1 d . U . . .
H035 H 0.982171 0.871073 0.667204 0.090 Uiso 1 1 calc R U . . .
C036 C 0.8811(3) 0.5677(3) 0.57124(18) 0.0685(15) Uani 1 1 d . . . . .
H036 H 0.886604 0.515896 0.563232 0.082 Uiso 1 1 calc R U . . .
C037 C 0.4560(4) 0.9325(4) 0.80393(16) 0.078(2) Uani 1 1 d . . . . .
H037 H 0.418770 0.956165 0.784549 0.094 Uiso 1 1 calc R U . . .
C038 C 0.2059(4) 0.5820(3) 0.6576(2) 0.087(2) Uani 1 1 d . . . . .
H038 H 0.215118 0.541029 0.675717 0.104 Uiso 1 1 calc R U . . .
C03A C 1.0604(4) 0.8844(4) 0.5760(2) 0.092(2) Uani 1 1 d . . . . .
H03A H 1.081291 0.886277 0.552959 0.110 Uiso 1 1 calc R U . . .
C03B C 0.1775(3) 0.7019(4) 0.6054(2) 0.0743(18) Uani 1 1 d . . . . .
H03B H 0.167151 0.742687 0.587152 0.089 Uiso 1 1 calc R U . . .
C03D C 0.9406(3) 0.6031(3) 0.5963(2) 0.0751(17) Uani 1 1 d . . . . .
H03D H 0.986590 0.575407 0.606078 0.090 Uiso 1 1 calc R U . . .
C03E C 0.2844(4) 1.0962(4) 0.7316(2) 0.088(2) Uani 1 1 d . . . . .
H03E H 0.296153 1.148539 0.738352 0.105 Uiso 1 1 calc R U . . .
C03F C 0.9851(3) 0.8570(4) 0.57573(18) 0.0784(19) Uani 1 1 d . . . . .
H03F H 0.954515 0.840192 0.552217 0.094 Uiso 1 1 calc R U . . .
C03H C 0.4403(5) 0.2838(3) 0.56770(17) 0.084(2) Uani 1 1 d . . . . .
H03H H 0.466342 0.311562 0.550586 0.100 Uiso 1 1 calc R U . . .
C03I C 0.2174(4) 1.0643(4) 0.7388(2) 0.099(3) Uani 1 1 d . . . . .
H03I H 0.182713 1.094414 0.750455 0.119 Uiso 1 1 calc R U . . .
C03J C 1.1037(4) 0.9089(4) 0.6108(3) 0.096(2) Uani 1 1 d . U . . .
H03J H 1.153734 0.930002 0.611155 0.116 Uiso 1 1 calc R U . . .
C03K C 0.3160(9) 0.5488(9) 0.5249(4) 0.047(3) Uani 0.5 1 d . . P A 1
H03K H 0.302852 0.604719 0.520730 0.056 Uiso 0.5 1 calc R U P A 1
C03L C 0.3696(4) 0.2024(3) 0.6167(2) 0.093(3) Uani 1 1 d . . . . .
H03L H 0.345241 0.173476 0.634125 0.112 Uiso 1 1 calc R U . . .
C03O C 0.4484(4) 0.9387(5) 0.84219(18) 0.100(3) Uani 1 1 d . . . . .
H03O H 0.405843 0.966095 0.848932 0.120 Uiso 1 1 calc R U . . .
C03P C 0.3849(9) 0.5130(10) 0.5189(3) 0.051(3) Uani 0.5 1 d . . P A 1
H03P H 0.429149 0.538682 0.509660 0.061 Uiso 0.5 1 calc R U P A 1
C03Q C 0.3768(11) 0.4325(8) 0.5251(3) 0.050(3) Uani 0.5 1 d . . P A 1
H03Q H 0.413980 0.394139 0.522225 0.059 Uiso 0.5 1 calc R U P A 1
C03R C 0.4520(7) 0.4339(6) 0.6621(3) 0.048(2) Uani 0.567(4) 1 d . . P A 1
H03G H 0.437268 0.385066 0.673546 0.058 Uiso 0.567(4) 1 calc R U P A 1
H03M H 0.504918 0.448348 0.674827 0.058 Uiso 0.567(4) 1 calc R U P A 1
C03T C 1.0765(4) 0.9033(5) 0.6437(3) 0.106(3) Uani 1 1 d . U . . .
H03T H 1.108083 0.918191 0.667260 0.127 Uiso 1 1 calc R U . . .
C03U C 0.2675(6) 0.4917(6) 0.5350(3) 0.045(2) Uani 0.5 1 d . . P A 1
H03U H 0.217002 0.499961 0.540334 0.054 Uiso 0.5 1 calc R U P A 1
C03V C 0.3056(7) 0.4189(6) 0.5360(3) 0.054(3) Uani 0.5 1 d . . P A 1
H03V H 0.286181 0.370493 0.542745 0.065 Uiso 0.5 1 calc R U P A 1
C03W C 0.3941(5) 0.4985(5) 0.6663(2) 0.048(2) Uani 0.567(4) 1 d . . P A 1
H03N H 0.420426 0.549239 0.667432 0.058 Uiso 0.567(4) 1 calc R U P A 1
H03R H 0.373945 0.491421 0.690582 0.058 Uiso 0.567(4) 1 calc R U P A 1
C03Z C 0.2589(6) 0.4127(5) 0.6360(3) 0.060(2) Uani 0.567(4) 1 d . . P A 1
C03X C 0.2733(7) 0.3759(5) 0.6719(3) 0.073(3) Uani 0.567(4) 1 d . . P A 1
H03X H 0.308645 0.398232 0.692503 0.087 Uiso 0.567(4) 1 calc R U P A 1
C042 C 0.2354(8) 0.3050(7) 0.6780(4) 0.089(4) Uani 0.567(4) 1 d . . P A 1
H042 H 0.251715 0.276740 0.701100 0.107 Uiso 0.567(4) 1 calc R U P A 1
C046 C 0.1804(7) 0.2794(7) 0.6530(3) 0.077(3) Uani 0.567(4) 1 d . . P A 1
H046 H 0.151304 0.236397 0.659130 0.093 Uiso 0.567(4) 1 calc R U P A 1
C041 C 0.1623(8) 0.3122(8) 0.6175(5) 0.102(5) Uani 0.567(4) 1 d . . P A 1
H041 H 0.123493 0.289813 0.598533 0.122 Uiso 0.567(4) 1 calc R U P A 1
C03Y C 0.2027(7) 0.3824(6) 0.6085(4) 0.084(4) Uani 0.567(4) 1 d . . P A 1
H03Y H 0.189803 0.406203 0.583879 0.100 Uiso 0.567(4) 1 calc R U P A 1
C040 C 0.2036(3) 0.4422(3) 0.58123(17) 0.036(2) Uani 0.433(4) 1 d G . P A 2
C7 C 0.1353(4) 0.4747(3) 0.5619(2) 0.042(2) Uani 0.433(4) 1 d G . P A 2
H7 H 0.126853 0.528702 0.563420 0.051 Uiso 0.433(4) 1 calc R U P A 2
C5 C 0.0793(3) 0.4282(4) 0.5402(2) 0.059(3) Uani 0.433(4) 1 d G U P A 2
H5 H 0.032672 0.450374 0.526955 0.070 Uiso 0.433(4) 1 calc R U P A 2
C6 C 0.0917(4) 0.3491(4) 0.5379(2) 0.053(3) Uani 0.433(4) 1 d G U P A 2
H6 H 0.053438 0.317314 0.523100 0.064 Uiso 0.433(4) 1 calc R U P A 2
C8 C 0.1600(4) 0.3166(3) 0.5573(2) 0.058(3) Uani 0.433(4) 1 d G . P A 2
H8 H 0.168384 0.262581 0.555709 0.070 Uiso 0.433(4) 1 calc R U P A 2
C9 C 0.2159(3) 0.3631(3) 0.5789(2) 0.048(3) Uani 0.433(4) 1 d G . P A 2
H9 H 0.262566 0.340908 0.592173 0.058 Uiso 0.433(4) 1 calc R U P A 2
P6A P 0.28423(16) 0.50512(13) 0.60289(9) 0.0281(7) Uani 0.433(4) 1 d . . P A 2
C4 C 0.3294(5) 0.4586(6) 0.6499(3) 0.036(2) Uani 0.433(4) 1 d . . P A 2
H4A H 0.315827 0.488615 0.671674 0.043 Uiso 0.433(4) 1 calc R U P A 2
H4B H 0.308829 0.405610 0.651185 0.043 Uiso 0.433(4) 1 calc R U P A 2
Cl4 Cl 0.1063(3) 0.2798(3) 0.51884(14) 0.1270(16) Uani 0.5 1 d . . P B 1
Cl2 Cl 0.0526(3) 0.4415(4) 0.52492(19) 0.152(2) Uani 0.5 1 d . . P B 1
C11 C 0.0402(13) 0.3459(12) 0.4984(6) 0.137(8) Uani 0.5 1 d . . P B 1
H11A H -0.012479 0.325766 0.498535 0.165 Uiso 0.5 1 calc R U P B 1
H11B H 0.045739 0.354076 0.471209 0.165 Uiso 0.5 1 calc R U P B 1
C12 C 0.2851(8) 0.5188(8) 0.5168(4) 0.045(3) Uani 0.5 1 d . . P A 2
H12 H 0.231244 0.522793 0.517003 0.054 Uiso 0.5 1 calc R U P A 2
C15 C 0.3272(8) 0.4481(6) 0.5180(3) 0.043(2) Uani 0.5 1 d . . P A 2
H15 H 0.307004 0.397408 0.518968 0.052 Uiso 0.5 1 calc R U P A 2
C19 C 0.4038(7) 0.4679(10) 0.5174(3) 0.040(2) Uani 0.5 1 d . . P A 2
H19 H 0.445172 0.432270 0.518171 0.048 Uiso 0.5 1 calc R U P A 2
C27 C 0.3350(6) 0.5812(7) 0.5152(3) 0.039(2) Uani 0.5 1 d . . P A 2
H27 H 0.321556 0.634449 0.514184 0.047 Uiso 0.5 1 calc R U P A 2
C79 C 0.4107(7) 0.5491(7) 0.5154(3) 0.040(2) Uani 0.5 1 d . . P A 2
H79 H 0.456682 0.577214 0.514329 0.048 Uiso 0.5 1 calc R U P A 2
C54 C 0.4180(7) 0.4555(7) 0.6534(3) 0.035(2) Uani 0.433(4) 1 d . . P A 2
H54A H 0.439733 0.419330 0.674271 0.042 Uiso 0.433(4) 1 calc R U P A 2
H54B H 0.439969 0.507336 0.660262 0.042 Uiso 0.433(4) 1 calc R U P A 2
C22 C 0.8508(4) 1.0961(4) 0.62050(19) 0.086(2) Uani 1 1 d . U . . .
H22 H 0.806746 1.101559 0.600717 0.103 Uiso 1 1 calc R U . . .
Cl5 Cl 0.0258(4) 0.0558(3) 0.52093(14) 0.0664(15) Uani 0.25 1 d . U P C 1
Cl6 Cl 0.0778(5) 0.0968(5) 0.5400(2) 0.104(3) Uani 0.25 1 d . U P D 2
Cl7 Cl 0.1415(6) 0.1271(6) 0.6166(5) 0.132(4) Uani 0.25 1 d . U P D 2
Cl3 Cl 0.1269(4) 0.1159(3) 0.5899(2) 0.0724(19) Uani 0.25 1 d . U P C 1
C44 C 0.0319(13) 0.0977(12) 0.5623(9) 0.067(7) Uani 0.25 1 d . . P C 1
H44A H 0.003264 0.065764 0.578333 0.081 Uiso 0.25 1 calc R U P C 1
H44B H 0.004683 0.147862 0.558073 0.081 Uiso 0.25 1 calc R U P C 1
C52 C 0.0608(15) 0.1185(13) 0.5809(6) 0.050(5) Uani 0.25 1 d . U P D 2
H52A H 0.026554 0.078469 0.588837 0.060 Uiso 0.25 1 calc R U P D 2
H52B H 0.032312 0.168017 0.578880 0.060 Uiso 0.25 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3513(10) . ?
Ru1 N4 2.066(3) . ?
Ru1 N6 2.074(3) . ?
Ru1 N3 2.018(4) . ?
Ru1 N1 2.008(4) . ?
Ru1 N2 2.012(3) . ?
Fe2 P3 2.1935(11) . ?
Fe2 P4 2.1822(11) . ?
Fe2 C2 1.846(4) . ?
Fe2 C011 2.095(4) . ?
Fe2 C01D 2.093(4) . ?
Fe2 C01E 2.085(4) . ?
Fe2 C01G 2.087(4) . ?
Fe2 C01Q 2.095(4) . ?
Fe1 P1 2.1875(12) . ?
Fe1 P2 2.1874(12) . ?
Fe1 C1 1.847(4) . ?
Fe1 C01R 2.091(5) . ?
Fe1 C01T 2.086(5) . ?
Fe1 C027 2.096(4) . ?
Fe1 C02D 2.105(5) . ?
Fe1 C02E 2.100(4) . ?
Fe3 P5 2.1929(17) . ?
Fe3 C3 1.846(5) . ?
Fe3 C03K 1.886(14) . ?
Fe3 C03P 1.882(12) . ?
Fe3 C03Q 2.047(11) . ?
Fe3 C03U 2.032(9) . ?
Fe3 C03V 2.125(10) . ?
Fe3 P6A 2.062(2) . ?
Fe3 C12 2.218(13) . ?
Fe3 C15 2.116(9) . ?
Fe3 C19 2.151(10) . ?
Fe3 C79 2.310(10) . ?
P3 C00P 1.823(4) . ?
P3 C00W 1.827(4) . ?
P3 C01V 1.854(4) . ?
P4 C015 1.834(4) . ?
P4 C01H 1.831(4) . ?
P4 C01S 1.839(4) . ?
P1 C00Z 1.823(5) . ?
P1 C02M 1.816(4) . ?
P1 C02P 1.836(4) . ?
P2 C012 1.837(5) . ?
P2 C01M 1.827(5) . ?
P2 C023 1.848(4) . ?
P5 C019 1.819(5) . ?
P5 C02H 1.840(5) . ?
P5 C03R 1.914(10) . ?
P5 C54 1.853(11) . ?
P00B F00K 1.608(4) . ?
P00B F00O 1.566(5) . ?
P00B F013 1.593(5) . ?
P00B F02C 1.588(6) . ?
P00B F02I 1.554(5) . ?
P00B F031 1.524(5) . ?
P00C F00H 1.594(3) . ?
P00C F00N 1.586(5) . ?
P00C F00V 1.577(5) . ?
P00C F01J 1.605(4) . ?
P00C F01Y 1.583(5) . ?
P00C F02R 1.552(6) . ?
P6B C02Y 1.935(7) . ?
P6B C03W 1.837(9) . ?
P6B C03Z 1.819(9) . ?
N4 C016 1.334(5) . ?
N4 C01C 1.345(5) . ?
N6 C010 1.343(5) . ?
N6 C021 1.341(5) . ?
N3 C3 1.149(5) . ?
N1 C1 1.158(5) . ?
N7 C00Q 1.349(6) . ?
N7 C018 1.334(6) . ?
N2 C2 1.165(5) . ?
N5 C00T 1.345(6) . ?
N5 C01P 1.337(6) . ?
C00P C00U 1.384(6) . ?
C00P C00Y 1.393(6) . ?
C00Q C010 1.382(5) . ?
C00Q C02T 1.500(6) . ?
C00S H00S 0.9500 . ?
C00S C015 1.385(6) . ?
C00S C01A 1.387(6) . ?
C00T C016 1.386(5) . ?
C00T C01F 1.496(6) . ?
C00U H00U 0.9500 . ?
C00U C01W 1.389(6) . ?
C00W C01I 1.393(6) . ?
C00W C037 1.380(7) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.389(6) . ?
C00X C02G 1.391(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C022 1.381(6) . ?
C00Z C02Z 1.401(7) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C01D 1.411(6) . ?
C011 C01G 1.424(7) . ?
C012 C01U 1.396(6) . ?
C012 C020 1.391(6) . ?
C015 C017 1.400(6) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C02F 1.388(7) . ?
C018 C021 1.397(6) . ?
C018 C02W 1.501(6) . ?
C019 C01K 1.380(6) . ?
C019 C032 1.396(7) . ?
C01A H01A 0.9500 . ?
C01A C029 1.390(7) . ?
C01C H01C 0.9500 . ?
C01C C01P 1.389(6) . ?
C01D H01D 0.9500 . ?
C01D C01Q 1.408(6) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.409(7) . ?
C01E C01Q 1.413(7) . ?
C01F H01B 0.9800 . ?
C01F H01F 0.9800 . ?
C01F H01G 0.9800 . ?
C01G H01H 0.9500 . ?
C01H C028 1.388(7) . ?
C01H C02Q 1.405(7) . ?
C01I H01I 0.9500 . ?
C01I C02B 1.387(6) . ?
C01K H01K 0.9500 . ?
C01K C02O 1.384(7) . ?
C01L H01L 0.9500 . ?
C01L C01X 1.375(7) . ?
C01L C024 1.391(7) . ?
C01M C02V 1.382(7) . ?
C01M C22 1.364(8) . ?
C02V H02V 0.9500 . ?
C02V C03C 1.398(8) . ?
C03C H03C 0.9500 . ?
C03C C039 1.355(10) . ?
C039 H039 0.9500 . ?
C039 C03S 1.351(11) . ?
C03S H03S 0.9500 . ?
C03S C22 1.386(8) . ?
C01P C02U 1.495(6) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C01T 1.409(7) . ?
C01R C02E 1.416(8) . ?
C01S H01J 0.9900 . ?
C01S H01M 0.9900 . ?
C01S C01V 1.524(6) . ?
C01T H01T 0.9500 . ?
C01T C027 1.421(8) . ?
C01U H01U 0.9500 . ?
C01U C024 1.384(7) . ?
C01V H01N 0.9900 . ?
C01V H01O 0.9900 . ?
C01W H01W 0.9500 . ?
C01W C01Z 1.376(6) . ?
C01X H01X 0.9500 . ?
C01X C020 1.375(7) . ?
C01Z H01Z 0.9500 . ?
C01Z C022 1.374(6) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C023 C02P 1.533(6) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C02S 1.340(8) . ?
C025 C03H 1.373(7) . ?
C027 H027 0.9500 . ?
C027 C02D 1.400(7) . ?
C028 H028 0.9500 . ?
C028 C033 1.406(7) . ?
C029 H029 0.9500 . ?
C029 C02F 1.378(8) . ?
C02B H02C 0.9500 . ?
C02B C02N 1.349(8) . ?
C02D H02D 0.9500 . ?
C02D C02E 1.419(7) . ?
C02E H02E 0.9500 . ?
C02F H02F 0.9500 . ?
C02G H02G 0.9500 . ?
C02G C036 1.378(8) . ?
C02H C02J 1.359(7) . ?
C02H C03H 1.387(7) . ?
C02J H02J 0.9500 . ?
C02J C03L 1.375(8) . ?
C02K H02K 0.9500 . ?
C02K C030 1.354(10) . ?
C02K C03B 1.386(9) . ?
C02L H02L 0.9500 . ?
C02L C02O 1.382(7) . ?
C02L C02X 1.379(9) . ?
C02M C035 1.375(7) . ?
C02M C03F 1.388(7) . ?
C02N H02N 0.9500 . ?
C02N C03O 1.377(9) . ?
C02O H02O 0.9500 . ?
C02P H02H 0.9900 . ?
C02P H02I 0.9900 . ?
C02Q H02Q 0.9500 . ?
C02Q C03E 1.383(8) . ?
C02S H02S 0.9500 . ?
C02S C03L 1.366(9) . ?
C02T H02M 0.9800 . ?
C02T H02P 0.9800 . ?
C02T H02R 0.9800 . ?
C02U H02T 0.9800 . ?
C02U H02U 0.9800 . ?
C02U H02W 0.9800 . ?
C02W H02X 0.9800 . ?
C02W H02Y 0.9800 . ?
C02W H 0.9800 . ?
C02X H02Z 0.9500 . ?
C02X C032 1.377(9) . ?
C02Y C034 1.374(10) . ?
C02Y C038 1.395(9) . ?
C02Y P6A 1.767(6) . ?
C02Z H02 0.9500 . ?
C02Z C03D 1.378(8) . ?
C030 H030 0.9500 . ?
C030 C038 1.387(8) . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C033 C03I 1.359(10) . ?
C034 H034 0.9500 . ?
C034 C03B 1.397(8) . ?
C035 H035 0.9500 . ?
C035 C03T 1.410(9) . ?
C036 H036 0.9500 . ?
C036 C03D 1.388(8) . ?
C037 H037 0.9500 . ?
C037 C03O 1.383(8) . ?
C038 H038 0.9500 . ?
C03A H03A 0.9500 . ?
C03A C03F 1.405(8) . ?
C03A C03J 1.389(11) . ?
C03B H03B 0.9500 . ?
C03D H03D 0.9500 . ?
C03E H03E 0.9500 . ?
C03E C03I 1.364(11) . ?
C03F H03F 0.9500 . ?
C03H H03H 0.9500 . ?
C03I H03I 0.9500 . ?
C03J H03J 0.9500 . ?
C03J C03T 1.334(11) . ?
C03K H03K 1.0000 . ?
C03K C03P 1.41(2) . ?
C03K C03U 1.393(19) . ?
C03L H03L 0.9500 . ?
C03O H03O 0.9500 . ?
C03P H03P 1.0000 . ?
C03P C03Q 1.421(19) . ?
C03Q H03Q 0.9500 . ?
C03Q C03V 1.39(2) . ?
C03R H03G 0.9900 . ?
C03R H03M 0.9900 . ?
C03R C03W 1.537(12) . ?
C03T H03T 0.9500 . ?
C03U H03U 0.9500 . ?
C03U C03V 1.425(15) . ?
C03V H03V 0.9500 . ?
C03W H03N 0.9900 . ?
C03W H03R 0.9900 . ?
C03Z C03X 1.400(14) . ?
C03Z C03Y 1.361(16) . ?
C03X H03X 0.9500 . ?
C03X C042 1.430(15) . ?
C042 H042 0.9500 . ?
C042 C046 1.267(18) . ?
C046 H046 0.9500 . ?
C046 C041 1.359(19) . ?
C041 H041 0.9500 . ?
C041 C03Y 1.470(16) . ?
C03Y H03Y 0.9500 . ?
C040 C7 1.3900 . ?
C040 C9 1.3900 . ?
C040 P6A 1.843(5) . ?
C7 H7 0.9500 . ?
C7 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
P6A C4 1.887(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C54 1.542(15) . ?
Cl4 C11 1.70(2) . ?
Cl2 C11 1.89(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C15 1.427(17) . ?
C12 C27 1.400(18) . ?
C15 H15 0.9500 . ?
C15 C19 1.392(18) . ?
C19 H19 0.9500 . ?
C19 C79 1.413(19) . ?
C27 H27 0.9500 . ?
C27 C79 1.441(15) . ?
C79 H79 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C22 H22 0.9500 . ?
Cl5 C44 1.62(3) . ?
Cl6 C52 1.57(2) . ?
Cl7 C52 1.73(3) . ?
Cl3 C44 1.80(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 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
N4 Ru1 Cl1 87.59(9) . . ?
N4 Ru1 N6 179.43(13) . . ?
N6 Ru1 Cl1 91.86(9) . . ?
N3 Ru1 Cl1 89.51(10) . . ?
N3 Ru1 N4 91.74(13) . . ?
N3 Ru1 N6 88.42(13) . . ?
N1 Ru1 Cl1 87.21(10) . . ?
N1 Ru1 N4 87.80(13) . . ?
N1 Ru1 N6 92.01(13) . . ?
N1 Ru1 N3 176.70(14) . . ?
N1 Ru1 N2 92.83(13) . . ?
N2 Ru1 Cl1 179.35(9) . . ?
N2 Ru1 N4 91.77(12) . . ?
N2 Ru1 N6 88.78(12) . . ?
N2 Ru1 N3 90.44(13) . . ?
P4 Fe2 P3 86.36(4) . . ?
C2 Fe2 P3 91.65(12) . . ?
C2 Fe2 P4 89.34(11) . . ?
C2 Fe2 C011 95.57(17) . . ?
C2 Fe2 C01D 89.12(17) . . ?
C2 Fe2 C01E 155.28(18) . . ?
C2 Fe2 C01G 132.45(17) . . ?
C2 Fe2 C01Q 118.69(18) . . ?
C011 Fe2 P3 111.37(13) . . ?
C011 Fe2 P4 161.37(13) . . ?
C011 Fe2 C01Q 66.27(17) . . ?
C01D Fe2 P3 150.56(13) . . ?
C01D Fe2 P4 123.07(13) . . ?
C01D Fe2 C011 39.38(17) . . ?
C01D Fe2 C01Q 39.30(18) . . ?
C01E Fe2 P3 110.41(15) . . ?
C01E Fe2 P4 102.65(13) . . ?
C01E Fe2 C011 66.60(18) . . ?
C01E Fe2 C01D 66.19(19) . . ?
C01E Fe2 C01G 39.46(18) . . ?
C01E Fe2 C01Q 39.50(19) . . ?
C01G Fe2 P3 92.39(13) . . ?
C01G Fe2 P4 138.20(14) . . ?
C01G Fe2 C011 39.81(18) . . ?
C01G Fe2 C01D 66.15(18) . . ?
C01G Fe2 C01Q 66.14(18) . . ?
C01Q Fe2 P3 149.57(14) . . ?
C01Q Fe2 P4 95.62(12) . . ?
P2 Fe1 P1 83.70(4) . . ?
C1 Fe1 P1 90.56(12) . . ?
C1 Fe1 P2 89.52(13) . . ?
C1 Fe1 C01R 123.9(2) . . ?
C1 Fe1 C01T 90.92(19) . . ?
C1 Fe1 C027 92.62(18) . . ?
C1 Fe1 C02D 126.61(18) . . ?
C1 Fe1 C02E 156.46(18) . . ?
C01R Fe1 P1 92.92(14) . . ?
C01R Fe1 P2 146.53(16) . . ?
C01R Fe1 C027 66.2(2) . . ?
C01R Fe1 C02D 65.9(2) . . ?
C01R Fe1 C02E 39.5(2) . . ?
C01T Fe1 P1 117.01(16) . . ?
C01T Fe1 P2 159.28(16) . . ?
C01T Fe1 C01R 39.4(2) . . ?
C01T Fe1 C027 39.7(2) . . ?
C01T Fe1 C02D 66.0(2) . . ?
C01T Fe1 C02E 66.4(2) . . ?
C027 Fe1 P1 156.54(16) . . ?
C027 Fe1 P2 119.55(16) . . ?
C027 Fe1 C02D 38.9(2) . . ?
C027 Fe1 C02E 66.15(19) . . ?
C02D Fe1 P1 142.74(14) . . ?
C02D Fe1 P2 97.47(16) . . ?
C02E Fe1 P1 104.97(14) . . ?
C02E Fe1 P2 109.39(16) . . ?
C02E Fe1 C02D 39.45(19) . . ?
P5 Fe3 C12 145.8(4) . . ?
P5 Fe3 C79 118.5(3) . . ?
C3 Fe3 P5 92.81(14) . . ?
C3 Fe3 C03K 99.7(6) . . ?
C3 Fe3 C03P 99.0(6) . . ?
C3 Fe3 C03Q 133.3(5) . . ?
C3 Fe3 C03U 133.9(3) . . ?
C3 Fe3 C03V 167.9(4) . . ?
C3 Fe3 P6A 100.97(15) . . ?
C3 Fe3 C12 118.9(4) . . ?
C3 Fe3 C15 142.4(4) . . ?
C3 Fe3 C19 111.0(5) . . ?
C3 Fe3 C79 80.5(3) . . ?
C03K Fe3 P5 158.7(4) . . ?
C03K Fe3 C03Q 70.6(6) . . ?
C03K Fe3 C03U 41.5(6) . . ?
C03K Fe3 C03V 69.6(6) . . ?
C03P Fe3 P5 117.3(5) . . ?
C03P Fe3 C03K 43.9(6) . . ?
C03P Fe3 C03Q 42.1(6) . . ?
C03P Fe3 C03U 70.6(6) . . ?
C03P Fe3 C03V 69.5(6) . . ?
C03Q Fe3 P5 88.2(4) . . ?
C03Q Fe3 C03V 38.9(6) . . ?
C03U Fe3 P5 132.5(3) . . ?
C03U Fe3 C03Q 67.2(6) . . ?
C03U Fe3 C03V 40.0(4) . . ?
C03V Fe3 P5 95.9(3) . . ?
P6A Fe3 P5 95.64(10) . . ?
P6A Fe3 C12 90.7(4) . . ?
P6A Fe3 C15 107.2(4) . . ?
P6A Fe3 C19 145.3(4) . . ?
P6A Fe3 C79 145.8(3) . . ?
C12 Fe3 C79 60.4(5) . . ?
C15 Fe3 P5 108.3(3) . . ?
C15 Fe3 C12 38.3(5) . . ?
C15 Fe3 C19 38.1(5) . . ?
C15 Fe3 C79 62.2(5) . . ?
C19 Fe3 P5 96.1(4) . . ?
C19 Fe3 C12 62.3(5) . . ?
C19 Fe3 C79 36.7(5) . . ?
C00P P3 Fe2 118.77(12) . . ?
C00P P3 C00W 101.04(19) . . ?
C00P P3 C01V 105.5(2) . . ?
C00W P3 Fe2 116.02(15) . . ?
C00W P3 C01V 104.3(2) . . ?
C01V P3 Fe2 109.79(14) . . ?
C015 P4 Fe2 119.16(14) . . ?
C015 P4 C01S 104.31(19) . . ?
C01H P4 Fe2 118.95(15) . . ?
C01H P4 C015 102.36(19) . . ?
C01H P4 C01S 104.6(2) . . ?
C01S P4 Fe2 105.72(13) . . ?
C00Z P1 Fe1 120.55(15) . . ?
C00Z P1 C02P 103.8(2) . . ?
C02M P1 Fe1 117.50(14) . . ?
C02M P1 C00Z 100.2(2) . . ?
C02M P1 C02P 107.4(2) . . ?
C02P P1 Fe1 106.13(15) . . ?
C012 P2 Fe1 120.69(14) . . ?
C012 P2 C023 104.4(2) . . ?
C01M P2 Fe1 119.39(15) . . ?
C01M P2 C012 97.4(2) . . ?
C01M P2 C023 106.5(2) . . ?
C023 P2 Fe1 106.77(16) . . ?
C019 P5 Fe3 121.38(16) . . ?
C019 P5 C02H 99.7(2) . . ?
C019 P5 C03R 96.0(4) . . ?
C019 P5 C54 114.1(4) . . ?
C02H P5 Fe3 116.81(17) . . ?
C02H P5 C03R 101.7(3) . . ?
C02H P5 C54 109.2(4) . . ?
C03R P5 Fe3 117.3(3) . . ?
C54 P5 Fe3 95.9(4) . . ?
F00O P00B F00K 89.1(2) . . ?
F00O P00B F013 88.2(3) . . ?
F00O P00B F02C 173.4(3) . . ?
F013 P00B F00K 88.1(2) . . ?
F02C P00B F00K 89.2(2) . . ?
F02C P00B F013 85.4(3) . . ?
F02I P00B F00K 178.5(3) . . ?
F02I P00B F00O 91.1(4) . . ?
F02I P00B F013 90.4(3) . . ?
F02I P00B F02C 90.5(4) . . ?
F031 P00B F00K 89.1(3) . . ?
F031 P00B F00O 94.1(4) . . ?
F031 P00B F013 176.3(3) . . ?
F031 P00B F02C 92.2(4) . . ?
F031 P00B F02I 92.4(3) . . ?
F00H P00C F01J 179.1(3) . . ?
F00N P00C F00H 90.3(2) . . ?
F00N P00C F01J 89.0(3) . . ?
F00V P00C F00H 89.8(2) . . ?
F00V P00C F00N 89.3(3) . . ?
F00V P00C F01J 89.6(3) . . ?
F00V P00C F01Y 177.6(4) . . ?
F01Y P00C F00H 89.7(2) . . ?
F01Y P00C F00N 88.3(3) . . ?
F01Y P00C F01J 90.8(3) . . ?
F02R P00C F00H 90.3(2) . . ?
F02R P00C F00N 179.4(3) . . ?
F02R P00C F00V 90.6(3) . . ?
F02R P00C F01J 90.4(3) . . ?
F02R P00C F01Y 91.7(4) . . ?
C02Y P6B Fe3 109.5(3) . . ?
C03W P6B Fe3 105.4(3) . . ?
C03W P6B C02Y 113.5(4) . . ?
C03Z P6B Fe3 122.9(3) . . ?
C03Z P6B C02Y 103.5(4) . . ?
C03Z P6B C03W 102.2(5) . . ?
C016 N4 Ru1 120.3(3) . . ?
C016 N4 C01C 116.8(3) . . ?
C01C N4 Ru1 122.8(3) . . ?
C010 N6 Ru1 120.3(3) . . ?
C021 N6 Ru1 122.8(3) . . ?
C021 N6 C010 116.9(3) . . ?
C3 N3 Ru1 165.1(3) . . ?
C1 N1 Ru1 163.5(3) . . ?
C018 N7 C00Q 117.2(3) . . ?
C2 N2 Ru1 166.8(3) . . ?
C01P N5 C00T 117.5(3) . . ?
C00U C00P P3 120.7(3) . . ?
C00U C00P C00Y 117.8(4) . . ?
C00Y C00P P3 121.1(3) . . ?
N7 C00Q C010 121.6(4) . . ?
N7 C00Q C02T 117.6(4) . . ?
C010 C00Q C02T 120.8(4) . . ?
N2 C2 Fe2 173.4(3) . . ?
C015 C00S H00S 119.5 . . ?
C015 C00S C01A 121.0(4) . . ?
C01A C00S H00S 119.5 . . ?
N5 C00T C016 121.1(4) . . ?
N5 C00T C01F 118.5(4) . . ?
C016 C00T C01F 120.3(4) . . ?
C00P C00U H00U 119.5 . . ?
C00P C00U C01W 121.0(4) . . ?
C01W C00U H00U 119.5 . . ?
C01I C00W P3 122.0(3) . . ?
C037 C00W P3 119.7(4) . . ?
C037 C00W C01I 118.1(4) . . ?
C00Z C00X H00X 119.9 . . ?
C00Z C00X C02G 120.2(5) . . ?
C02G C00X H00X 119.9 . . ?
C00P C00Y H00Y 119.6 . . ?
C022 C00Y C00P 120.9(4) . . ?
C022 C00Y H00Y 119.6 . . ?
C00X C00Z P1 121.5(3) . . ?
C00X C00Z C02Z 118.2(4) . . ?
C02Z C00Z P1 120.2(4) . . ?
N6 C010 C00Q 121.5(4) . . ?
N6 C010 H010 119.2 . . ?
C00Q C010 H010 119.2 . . ?
Fe2 C011 H011 125.1 . . ?
C01D C011 Fe2 70.2(2) . . ?
C01D C011 H011 126.4 . . ?
C01D C011 C01G 107.2(4) . . ?
C01G C011 Fe2 69.8(2) . . ?
C01G C011 H011 126.4 . . ?
C01U C012 P2 119.8(3) . . ?
C020 C012 P2 121.7(3) . . ?
C020 C012 C01U 118.1(4) . . ?
N3 C3 Fe3 169.8(4) . . ?
C00S C015 P4 120.8(3) . . ?
C00S C015 C017 118.9(4) . . ?
C017 C015 P4 120.3(3) . . ?
N4 C016 C00T 121.8(4) . . ?
N4 C016 H016 119.1 . . ?
C00T C016 H016 119.1 . . ?
C015 C017 H017 119.9 . . ?
C02F C017 C015 120.1(5) . . ?
C02F C017 H017 119.9 . . ?
N7 C018 C021 121.2(4) . . ?
N7 C018 C02W 117.9(4) . . ?
C021 C018 C02W 120.9(4) . . ?
C01K C019 P5 121.3(4) . . ?
C01K C019 C032 118.7(5) . . ?
C032 C019 P5 120.0(4) . . ?
C00S C01A H01A 120.2 . . ?
C00S C01A C029 119.7(5) . . ?
C029 C01A H01A 120.2 . . ?
N4 C01C H01C 119.1 . . ?
N4 C01C C01P 121.8(4) . . ?
C01P C01C H01C 119.1 . . ?
Fe2 C01D H01D 125.1 . . ?
C011 C01D Fe2 70.4(2) . . ?
C011 C01D H01D 125.7 . . ?
C01Q C01D Fe2 70.4(2) . . ?
C01Q C01D C011 108.6(4) . . ?
C01Q C01D H01D 125.7 . . ?
Fe2 C01E H01E 124.6 . . ?
C01G C01E Fe2 70.3(2) . . ?
C01G C01E H01E 126.0 . . ?
C01G C01E C01Q 108.0(4) . . ?
C01Q C01E Fe2 70.6(2) . . ?
C01Q C01E H01E 126.0 . . ?
C00T C01F H01B 109.5 . . ?
C00T C01F H01F 109.5 . . ?
C00T C01F H01G 109.5 . . ?
H01B C01F H01F 109.5 . . ?
H01B C01F H01G 109.5 . . ?
H01F C01F H01G 109.5 . . ?
Fe2 C01G H01H 125.1 . . ?
C011 C01G Fe2 70.4(2) . . ?
C011 C01G H01H 125.9 . . ?
C01E C01G Fe2 70.2(2) . . ?
C01E C01G C011 108.3(4) . . ?
C01E C01G H01H 125.9 . . ?
C028 C01H P4 119.1(3) . . ?
C028 C01H C02Q 118.4(5) . . ?
C02Q C01H P4 122.5(4) . . ?
C00W C01I H01I 119.7 . . ?
C02B C01I C00W 120.6(4) . . ?
C02B C01I H01I 119.7 . . ?
C019 C01K H01K 119.7 . . ?
C019 C01K C02O 120.7(4) . . ?
C02O C01K H01K 119.7 . . ?
C01X C01L H01L 120.2 . . ?
C01X C01L C024 119.5(5) . . ?
C024 C01L H01L 120.2 . . ?
C02V C01M P2 123.6(4) . . ?
C22 C01M P2 118.8(4) . . ?
C22 C01M C02V 117.6(5) . . ?
C01M C02V H02V 120.1 . . ?
C01M C02V C03C 119.9(6) . . ?
C03C C02V H02V 120.1 . . ?
C02V C03C H03C 119.6 . . ?
C039 C03C C02V 120.9(6) . . ?
C039 C03C H03C 119.6 . . ?
C03C C039 H039 120.1 . . ?
C03S C039 C03C 119.7(6) . . ?
C03S C039 H039 120.1 . . ?
C039 C03S H03S 120.1 . . ?
C039 C03S C22 119.7(7) . . ?
C22 C03S H03S 120.1 . . ?
N1 C1 Fe1 174.4(4) . . ?
N5 C01P C01C 120.9(4) . . ?
N5 C01P C02U 117.9(4) . . ?
C01C C01P C02U 121.2(4) . . ?
Fe2 C01Q H01Q 125.4 . . ?
C01D C01Q Fe2 70.3(2) . . ?
C01D C01Q C01E 108.0(4) . . ?
C01D C01Q H01Q 126.0 . . ?
C01E C01Q Fe2 69.9(3) . . ?
C01E C01Q H01Q 126.0 . . ?
Fe1 C01R H01R 125.1 . . ?
C01T C01R Fe1 70.1(3) . . ?
C01T C01R H01R 125.8 . . ?
C01T C01R C02E 108.5(5) . . ?
C02E C01R Fe1 70.6(3) . . ?
C02E C01R H01R 125.8 . . ?
P4 C01S H01J 110.0 . . ?
P4 C01S H01M 110.0 . . ?
H01J C01S H01M 108.4 . . ?
C01V C01S P4 108.5(3) . . ?
C01V C01S H01J 110.0 . . ?
C01V C01S H01M 110.0 . . ?
Fe1 C01T H01T 124.5 . . ?
C01R C01T Fe1 70.5(3) . . ?
C01R C01T H01T 126.1 . . ?
C01R C01T C027 107.7(5) . . ?
C027 C01T Fe1 70.5(3) . . ?
C027 C01T H01T 126.1 . . ?
C012 C01U H01U 119.6 . . ?
C024 C01U C012 120.8(4) . . ?
C024 C01U H01U 119.6 . . ?
P3 C01V H01N 109.8 . . ?
P3 C01V H01O 109.8 . . ?
C01S C01V P3 109.4(3) . . ?
C01S C01V H01N 109.8 . . ?
C01S C01V H01O 109.8 . . ?
H01N C01V H01O 108.2 . . ?
C00U C01W H01W 119.8 . . ?
C01Z C01W C00U 120.4(4) . . ?
C01Z C01W H01W 119.8 . . ?
C01L C01X H01X 119.8 . . ?
C01L C01X C020 120.5(4) . . ?
C020 C01X H01X 119.8 . . ?
C01W C01Z H01Z 120.4 . . ?
C022 C01Z C01W 119.2(4) . . ?
C022 C01Z H01Z 120.4 . . ?
C012 C020 H020 119.4 . . ?
C01X C020 C012 121.2(4) . . ?
C01X C020 H020 119.4 . . ?
N6 C021 C018 121.6(4) . . ?
N6 C021 H021 119.2 . . ?
C018 C021 H021 119.2 . . ?
C00Y C022 H022 119.6 . . ?
C01Z C022 C00Y 120.7(4) . . ?
C01Z C022 H022 119.6 . . ?
P2 C023 H02A 109.3 . . ?
P2 C023 H02B 109.3 . . ?
H02A C023 H02B 107.9 . . ?
C02P C023 P2 111.8(3) . . ?
C02P C023 H02A 109.3 . . ?
C02P C023 H02B 109.3 . . ?
C01L C024 H024 120.1 . . ?
C01U C024 C01L 119.9(5) . . ?
C01U C024 H024 120.1 . . ?
C02S C025 H025 120.0 . . ?
C02S C025 C03H 120.1(5) . . ?
C03H C025 H025 120.0 . . ?
Fe1 C027 H027 124.9 . . ?
C01T C027 Fe1 69.8(3) . . ?
C01T C027 H027 126.0 . . ?
C02D C027 Fe1 70.9(3) . . ?
C02D C027 C01T 108.0(5) . . ?
C02D C027 H027 126.0 . . ?
C01H C028 H028 120.2 . . ?
C01H C028 C033 119.5(5) . . ?
C033 C028 H028 120.2 . . ?
C01A C029 H029 120.0 . . ?
C02F C029 C01A 120.0(4) . . ?
C02F C029 H029 120.0 . . ?
C01I C02B H02C 119.8 . . ?
C02N C02B C01I 120.4(5) . . ?
C02N C02B H02C 119.8 . . ?
Fe1 C02D H02D 125.6 . . ?
C027 C02D Fe1 70.2(3) . . ?
C027 C02D H02D 125.7 . . ?
C027 C02D C02E 108.6(5) . . ?
C02E C02D Fe1 70.1(3) . . ?
C02E C02D H02D 125.7 . . ?
Fe1 C02E H02E 124.8 . . ?
C01R C02E Fe1 69.9(3) . . ?
C01R C02E C02D 107.2(5) . . ?
C01R C02E H02E 126.4 . . ?
C02D C02E Fe1 70.4(3) . . ?
C02D C02E H02E 126.4 . . ?
C017 C02F H02F 119.8 . . ?
C029 C02F C017 120.4(4) . . ?
C029 C02F H02F 119.8 . . ?
C00X C02G H02G 119.6 . . ?
C036 C02G C00X 120.7(5) . . ?
C036 C02G H02G 119.6 . . ?
C02J C02H P5 122.7(4) . . ?
C02J C02H C03H 118.1(5) . . ?
C03H C02H P5 119.2(4) . . ?
C02H C02J H02J 120.1 . . ?
C02H C02J C03L 119.8(5) . . ?
C03L C02J H02J 120.1 . . ?
C030 C02K H02K 119.8 . . ?
C030 C02K C03B 120.3(6) . . ?
C03B C02K H02K 119.8 . . ?
C02O C02L H02L 120.1 . . ?
C02X C02L H02L 120.1 . . ?
C02X C02L C02O 119.7(5) . . ?
C035 C02M P1 121.2(4) . . ?
C035 C02M C03F 119.2(5) . . ?
C03F C02M P1 119.6(4) . . ?
C02B C02N H02N 119.9 . . ?
C02B C02N C03O 120.1(5) . . ?
C03O C02N H02N 119.9 . . ?
C01K C02O H02O 120.0 . . ?
C02L C02O C01K 120.0(5) . . ?
C02L C02O H02O 120.0 . . ?
P1 C02P H02H 109.1 . . ?
P1 C02P H02I 109.1 . . ?
C023 C02P P1 112.3(3) . . ?
C023 C02P H02H 109.1 . . ?
C023 C02P H02I 109.1 . . ?
H02H C02P H02I 107.9 . . ?
C01H C02Q H02Q 119.8 . . ?
C03E C02Q C01H 120.5(6) . . ?
C03E C02Q H02Q 119.8 . . ?
C025 C02S H02S 120.3 . . ?
C025 C02S C03L 119.3(5) . . ?
C03L C02S H02S 120.3 . . ?
C00Q C02T H02M 109.5 . . ?
C00Q C02T H02P 109.5 . . ?
C00Q C02T H02R 109.5 . . ?
H02M C02T H02P 109.5 . . ?
H02M C02T H02R 109.5 . . ?
H02P C02T H02R 109.5 . . ?
C01P C02U H02T 109.5 . . ?
C01P C02U H02U 109.5 . . ?
C01P C02U H02W 109.5 . . ?
H02T C02U H02U 109.5 . . ?
H02T C02U H02W 109.5 . . ?
H02U C02U H02W 109.5 . . ?
C018 C02W H02X 109.5 . . ?
C018 C02W H02Y 109.5 . . ?
C018 C02W H 109.5 . . ?
H02X C02W H02Y 109.5 . . ?
H02X C02W H 109.5 . . ?
H02Y C02W H 109.5 . . ?
C02L C02X H02Z 119.9 . . ?
C032 C02X C02L 120.2(5) . . ?
C032 C02X H02Z 119.9 . . ?
C034 C02Y P6B 128.3(4) . . ?
C034 C02Y C038 118.0(5) . . ?
C034 C02Y P6A 108.8(5) . . ?
C038 C02Y P6B 113.4(6) . . ?
C038 C02Y P6A 131.3(6) . . ?
C00Z C02Z H02 119.2 . . ?
C03D C02Z C00Z 121.5(5) . . ?
C03D C02Z H02 119.2 . . ?
C02K C030 H030 119.7 . . ?
C02K C030 C038 120.6(6) . . ?
C038 C030 H030 119.7 . . ?
C019 C032 H032 119.7 . . ?
C02X C032 C019 120.6(5) . . ?
C02X C032 H032 119.7 . . ?
C028 C033 H033 119.5 . . ?
C03I C033 C028 120.9(6) . . ?
C03I C033 H033 119.5 . . ?
C02Y C034 H034 119.2 . . ?
C02Y C034 C03B 121.5(6) . . ?
C03B C034 H034 119.2 . . ?
C02M C035 H035 120.0 . . ?
C02M C035 C03T 119.9(6) . . ?
C03T C035 H035 120.0 . . ?
C02G C036 H036 120.1 . . ?
C02G C036 C03D 119.8(5) . . ?
C03D C036 H036 120.1 . . ?
C00W C037 H037 119.7 . . ?
C00W C037 C03O 120.6(5) . . ?
C03O C037 H037 119.7 . . ?
C02Y C038 H038 119.7 . . ?
C030 C038 C02Y 120.6(7) . . ?
C030 C038 H038 119.7 . . ?
C03F C03A H03A 120.7 . . ?
C03J C03A H03A 120.7 . . ?
C03J C03A C03F 118.5(7) . . ?
C02K C03B C034 118.9(7) . . ?
C02K C03B H03B 120.5 . . ?
C034 C03B H03B 120.5 . . ?
C02Z C03D C036 119.5(5) . . ?
C02Z C03D H03D 120.3 . . ?
C036 C03D H03D 120.3 . . ?
C02Q C03E H03E 119.7 . . ?
C03I C03E C02Q 120.6(6) . . ?
C03I C03E H03E 119.7 . . ?
C02M C03F C03A 120.5(7) . . ?
C02M C03F H03F 119.8 . . ?
C03A C03F H03F 119.8 . . ?
C025 C03H C02H 121.1(5) . . ?
C025 C03H H03H 119.4 . . ?
C02H C03H H03H 119.4 . . ?
C033 C03I C03E 120.1(6) . . ?
C033 C03I H03I 120.0 . . ?
C03E C03I H03I 120.0 . . ?
C03A C03J H03J 119.3 . . ?
C03T C03J C03A 121.3(6) . . ?
C03T C03J H03J 119.3 . . ?
Fe3 C03K H03K 126.0 . . ?
C03P C03K Fe3 67.9(7) . . ?
C03P C03K H03K 126.0 . . ?
C03U C03K Fe3 74.9(7) . . ?
C03U C03K H03K 126.0 . . ?
C03U C03K C03P 107.9(12) . . ?
C02J C03L H03L 119.3 . . ?
C02S C03L C02J 121.4(5) . . ?
C02S C03L H03L 119.3 . . ?
C02N C03O C037 120.2(6) . . ?
C02N C03O H03O 119.9 . . ?
C037 C03O H03O 119.9 . . ?
Fe3 C03P H03P 126.2 . . ?
C03K C03P Fe3 68.2(8) . . ?
C03K C03P H03P 126.2 . . ?
C03K C03P C03Q 107.3(13) . . ?
C03Q C03P Fe3 75.1(7) . . ?
C03Q C03P H03P 126.2 . . ?
Fe3 C03Q H03Q 129.8 . . ?
C03P C03Q Fe3 62.7(6) . . ?
C03P C03Q H03Q 125.4 . . ?
C03V C03Q Fe3 73.6(6) . . ?
C03V C03Q C03P 109.2(13) . . ?
C03V C03Q H03Q 125.4 . . ?
P5 C03R H03G 110.9 . . ?
P5 C03R H03M 110.9 . . ?
H03G C03R H03M 108.9 . . ?
C03W C03R P5 104.2(7) . . ?
C03W C03R H03G 110.9 . . ?
C03W C03R H03M 110.9 . . ?
C035 C03T H03T 119.8 . . ?
C03J C03T C035 120.4(7) . . ?
C03J C03T H03T 119.8 . . ?
Fe3 C03U H03U 128.8 . . ?
C03K C03U Fe3 63.7(6) . . ?
C03K C03U H03U 125.4 . . ?
C03K C03U C03V 109.2(10) . . ?
C03V C03U Fe3 73.5(6) . . ?
C03V C03U H03U 125.4 . . ?
Fe3 C03V H03V 130.8 . . ?
C03Q C03V Fe3 67.5(6) . . ?
C03Q C03V C03U 106.5(12) . . ?
C03Q C03V H03V 126.8 . . ?
C03U C03V Fe3 66.4(5) . . ?
C03U C03V H03V 126.8 . . ?
P6B C03W H03N 109.7 . . ?
P6B C03W H03R 109.7 . . ?
C03R C03W P6B 110.0(6) . . ?
C03R C03W H03N 109.7 . . ?
C03R C03W H03R 109.7 . . ?
H03N C03W H03R 108.2 . . ?
C03X C03Z P6B 122.4(8) . . ?
C03Y C03Z P6B 120.1(8) . . ?
C03Y C03Z C03X 117.5(10) . . ?
C03Z C03X H03X 119.6 . . ?
C03Z C03X C042 120.8(12) . . ?
C042 C03X H03X 119.6 . . ?
C03X C042 H042 119.5 . . ?
C046 C042 C03X 120.9(12) . . ?
C046 C042 H042 119.5 . . ?
C042 C046 H046 119.4 . . ?
C042 C046 C041 121.3(11) . . ?
C041 C046 H046 119.4 . . ?
C046 C041 H041 119.9 . . ?
C046 C041 C03Y 120.2(13) . . ?
C03Y C041 H041 119.9 . . ?
C03Z C03Y C041 118.7(13) . . ?
C03Z C03Y H03Y 120.6 . . ?
C041 C03Y H03Y 120.6 . . ?
C7 C040 C9 120.0 . . ?
C7 C040 P6A 119.8(4) . . ?
C9 C040 P6A 119.3(3) . . ?
C040 C7 H7 120.0 . . ?
C040 C7 C5 120.0 . . ?
C5 C7 H7 120.0 . . ?
C7 C5 H5 120.0 . . ?
C6 C5 C7 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C8 120.0 . . ?
C8 C6 H6 120.0 . . ?
C6 C8 H8 120.0 . . ?
C6 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C040 C9 H9 120.0 . . ?
C8 C9 C040 120.0 . . ?
C8 C9 H9 120.0 . . ?
C02Y P6A Fe3 131.6(2) . . ?
C02Y P6A C040 105.5(3) . . ?
C02Y P6A C4 94.2(4) . . ?
C040 P6A Fe3 111.0(2) . . ?
C040 P6A C4 106.5(4) . . ?
C4 P6A Fe3 104.3(3) . . ?
P6A C4 H4A 109.6 . . ?
P6A C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C54 C4 P6A 110.3(7) . . ?
C54 C4 H4A 109.6 . . ?
C54 C4 H4B 109.6 . . ?
Cl4 C11 Cl2 111.7(11) . . ?
Cl4 C11 H11A 109.3 . . ?
Cl4 C11 H11B 109.3 . . ?
Cl2 C11 H11A 109.3 . . ?
Cl2 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
Fe3 C12 H12 122.0 . . ?
C15 C12 Fe3 67.0(6) . . ?
C15 C12 H12 125.1 . . ?
C27 C12 Fe3 77.4(7) . . ?
C27 C12 H12 125.1 . . ?
C27 C12 C15 109.8(12) . . ?
Fe3 C15 H15 118.4 . . ?
C12 C15 Fe3 74.7(6) . . ?
C12 C15 H15 126.7 . . ?
C19 C15 Fe3 72.3(6) . . ?
C19 C15 C12 106.7(12) . . ?
C19 C15 H15 126.7 . . ?
Fe3 C19 H19 119.1 . . ?
C15 C19 Fe3 69.6(6) . . ?
C15 C19 H19 125.2 . . ?
C15 C19 C79 109.7(12) . . ?
C79 C19 Fe3 77.8(6) . . ?
C79 C19 H19 125.2 . . ?
Fe3 C27 H27 127.3 . . ?
C12 C27 Fe3 67.0(7) . . ?
C12 C27 H27 126.7 . . ?
C12 C27 C79 106.6(11) . . ?
C79 C27 Fe3 70.4(6) . . ?
C79 C27 H27 126.7 . . ?
Fe3 C79 H79 126.0 . . ?
C19 C79 Fe3 65.5(6) . . ?
C19 C79 C27 107.3(11) . . ?
C19 C79 H79 126.3 . . ?
C27 C79 Fe3 73.6(6) . . ?
C27 C79 H79 126.3 . . ?
P5 C54 H54A 109.4 . . ?
P5 C54 H54B 109.4 . . ?
C4 C54 P5 111.3(7) . . ?
C4 C54 H54A 109.4 . . ?
C4 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C01M C22 C03S 122.1(6) . . ?
C01M C22 H22 118.9 . . ?
C03S C22 H22 118.9 . . ?
Cl5 C44 Cl3 118.2(14) . . ?
Cl5 C44 H44A 107.8 . . ?
Cl5 C44 H44B 107.8 . . ?
Cl3 C44 H44A 107.8 . . ?
Cl3 C44 H44B 107.8 . . ?
H44A C44 H44B 107.1 . . ?
Cl6 C52 Cl7 115.2(15) . . ?
Cl6 C52 H52A 108.5 . . ?
Cl6 C52 H52B 108.5 . . ?
Cl7 C52 H52A 108.5 . . ?
Cl7 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N4 C016 C00T 173.3(3) . . . . ?
Ru1 N4 C01C C01P -172.4(3) . . . . ?
Ru1 N6 C010 C00Q -178.8(3) . . . . ?
Ru1 N6 C021 C018 178.6(3) . . . . ?
Ru1 N3 C3 Fe3 -34(3) . . . . ?
Fe2 P3 C00P C00U -19.0(4) . . . . ?
Fe2 P3 C00P C00Y 167.8(3) . . . . ?
Fe2 P3 C00W C01I 110.9(4) . . . . ?
Fe2 P3 C00W C037 -63.5(5) . . . . ?
Fe2 P3 C01V C01S -18.0(4) . . . . ?
Fe2 P4 C015 C00S -0.5(4) . . . . ?
Fe2 P4 C015 C017 179.4(3) . . . . ?
Fe2 P4 C01H C028 -56.6(4) . . . . ?
Fe2 P4 C01H C02Q 122.1(4) . . . . ?
Fe2 P4 C01S C01V -48.9(3) . . . . ?
Fe2 C011 C01D C01Q -60.3(3) . . . . ?
Fe2 C011 C01G C01E 60.3(3) . . . . ?
Fe2 C01D C01Q C01E -60.0(3) . . . . ?
Fe2 C01E C01G C011 -60.4(3) . . . . ?
Fe2 C01E C01Q C01D 60.2(3) . . . . ?
Fe1 P1 C00Z C00X -13.5(4) . . . . ?
Fe1 P1 C00Z C02Z 168.3(4) . . . . ?
Fe1 P1 C02M C035 112.9(4) . . . . ?
Fe1 P1 C02M C03F -68.2(5) . . . . ?
Fe1 P1 C02P C023 -32.0(4) . . . . ?
Fe1 P2 C012 C01U 168.1(3) . . . . ?
Fe1 P2 C012 C020 -20.4(4) . . . . ?
Fe1 P2 C01M C02V -115.8(4) . . . . ?
Fe1 P2 C01M C22 66.7(5) . . . . ?
Fe1 P2 C023 C02P 26.9(4) . . . . ?
Fe1 C01R C01T C027 61.0(3) . . . . ?
Fe1 C01R C02E C02D -60.9(3) . . . . ?
Fe1 C01T C027 C02D 60.9(3) . . . . ?
Fe1 C027 C02D C02E 59.8(3) . . . . ?
Fe1 C02D C02E C01R 60.6(3) . . . . ?
Fe3 P5 C019 C01K 0.6(5) . . . . ?
Fe3 P5 C019 C032 -177.1(3) . . . . ?
Fe3 P5 C02H C02J -106.1(5) . . . . ?
Fe3 P5 C02H C03H 72.4(5) . . . . ?
Fe3 P5 C54 C4 49.7(8) . . . . ?
Fe3 P6B C03W C03R -55.2(7) . . . . ?
Fe3 P6B C03Z C03X 129.2(7) . . . . ?
Fe3 P6B C03Z C03Y -49.4(10) . . . . ?
Fe3 C03K C03P C03Q 65.6(9) . . . . ?
Fe3 C03K C03U C03V -59.6(8) . . . . ?
Fe3 C03P C03Q C03V 58.9(8) . . . . ?
Fe3 C03Q C03V C03U 55.0(7) . . . . ?
Fe3 C03U C03V C03Q -55.6(7) . . . . ?
Fe3 P6A C4 C54 14.8(7) . . . . ?
Fe3 C12 C15 C19 -65.8(7) . . . . ?
Fe3 C12 C27 C79 59.6(6) . . . . ?
Fe3 C15 C19 C79 -68.1(7) . . . . ?
Fe3 C19 C79 C27 -62.1(7) . . . . ?
Fe3 C27 C79 C19 57.0(6) . . . . ?
P3 C00P C00U C01W -172.2(4) . . . . ?
P3 C00P C00Y C022 171.8(3) . . . . ?
P3 C00W C01I C02B -174.6(4) . . . . ?
P3 C00W C037 C03O 174.3(6) . . . . ?
P4 C015 C017 C02F 178.8(3) . . . . ?
P4 C01H C028 C033 178.8(4) . . . . ?
P4 C01H C02Q C03E -179.5(5) . . . . ?
P4 C01S C01V P3 41.6(4) . . . . ?
P1 C00Z C02Z C03D 179.2(5) . . . . ?
P1 C02M C035 C03T -177.9(5) . . . . ?
P1 C02M C03F C03A 178.2(5) . . . . ?
P2 C012 C01U C024 170.7(4) . . . . ?
P2 C012 C020 C01X -169.9(3) . . . . ?
P2 C01M C02V C03C -178.2(4) . . . . ?
P2 C01M C22 C03S 178.4(6) . . . . ?
P2 C023 C02P P1 3.2(4) . . . . ?
P5 Fe3 C3 N3 106(2) . . . . ?
P5 Fe3 C03K C03P -32(2) . . . . ?
P5 Fe3 C03K C03U 84.6(15) . . . . ?
P5 Fe3 C03P C03K 167.4(9) . . . . ?
P5 Fe3 C03P C03Q 51.5(9) . . . . ?
P5 C019 C01K C02O -176.2(4) . . . . ?
P5 C019 C032 C02X 176.4(4) . . . . ?
P5 C02H C02J C03L 174.3(5) . . . . ?
P5 C02H C03H C025 -174.9(6) . . . . ?
P5 C03R C03W P6B 31.8(8) . . . . ?
P6B C02Y C034 C03B -175.1(4) . . . . ?
P6B C02Y C038 C030 174.8(5) . . . . ?
P6B C03Z C03X C042 -172.8(8) . . . . ?
P6B C03Z C03Y C041 176.9(9) . . . . ?
N4 C01C C01P N5 -1.4(7) . . . . ?
N4 C01C C01P C02U 178.5(4) . . . . ?
N7 C00Q C010 N6 0.0(6) . . . . ?
N7 C018 C021 N6 0.4(7) . . . . ?
N5 C00T C016 N4 -0.4(6) . . . . ?
C00P P3 C00W C01I -18.9(4) . . . . ?
C00P P3 C00W C037 166.6(5) . . . . ?
C00P P3 C01V C01S 111.0(3) . . . . ?
C00P C00U C01W C01Z -0.6(7) . . . . ?
C00P C00Y C022 C01Z 1.2(6) . . . . ?
C00Q N7 C018 C021 0.9(6) . . . . ?
C00Q N7 C018 C02W -179.8(4) . . . . ?
C00S C015 C017 C02F -1.3(6) . . . . ?
C00S C01A C029 C02F 0.6(7) . . . . ?
C00T N5 C01P C01C -2.1(6) . . . . ?
C00T N5 C01P C02U 178.0(4) . . . . ?
C00U C00P C00Y C022 -1.6(6) . . . . ?
C00U C01W C01Z C022 0.2(7) . . . . ?
C00W P3 C00P C00U 109.1(4) . . . . ?
C00W P3 C00P C00Y -64.2(4) . . . . ?
C00W P3 C01V C01S -143.0(3) . . . . ?
C00W C01I C02B C02N 0.3(7) . . . . ?
C00W C037 C03O C02N 0.6(13) . . . . ?
C00X C00Z C02Z C03D 1.0(8) . . . . ?
C00X C02G C036 C03D 2.0(9) . . . . ?
C00Y C00P C00U C01W 1.3(7) . . . . ?
C00Z P1 C02M C035 -114.6(5) . . . . ?
C00Z P1 C02M C03F 64.3(5) . . . . ?
C00Z P1 C02P C023 -160.0(3) . . . . ?
C00Z C00X C02G C036 -0.7(7) . . . . ?
C00Z C02Z C03D C036 0.2(10) . . . . ?
C010 N6 C021 C018 -1.4(6) . . . . ?
C011 C01D C01Q Fe2 60.3(3) . . . . ?
C011 C01D C01Q C01E 0.3(5) . . . . ?
C012 P2 C01M C02V 112.6(4) . . . . ?
C012 P2 C01M C22 -64.9(5) . . . . ?
C012 P2 C023 C02P 155.8(3) . . . . ?
C012 C01U C024 C01L -1.0(7) . . . . ?
C3 Fe3 C03K C03P 92.9(10) . . . . ?
C3 Fe3 C03K C03U -150.2(6) . . . . ?
C3 Fe3 C03P C03K -94.7(10) . . . . ?
C3 Fe3 C03P C03Q 149.4(9) . . . . ?
C015 P4 C01H C028 77.1(4) . . . . ?
C015 P4 C01H C02Q -104.2(4) . . . . ?
C015 P4 C01S C01V -175.3(3) . . . . ?
C015 C00S C01A C029 -0.9(7) . . . . ?
C015 C017 C02F C029 1.0(7) . . . . ?
C016 N4 C01C C01P 3.9(6) . . . . ?
C018 N7 C00Q C010 -1.1(6) . . . . ?
C018 N7 C00Q C02T -179.2(4) . . . . ?
C019 P5 C02H C02J 121.3(5) . . . . ?
C019 P5 C02H C03H -60.3(6) . . . . ?
C019 P5 C54 C4 178.1(6) . . . . ?
C019 C01K C02O C02L -0.3(8) . . . . ?
C01A C00S C015 P4 -178.8(3) . . . . ?
C01A C00S C015 C017 1.3(6) . . . . ?
C01A C029 C02F C017 -0.6(7) . . . . ?
C01C N4 C016 C00T -3.0(6) . . . . ?
C01D C011 C01G Fe2 -60.6(3) . . . . ?
C01D C011 C01G C01E -0.4(5) . . . . ?
C01F C00T C016 N4 -178.9(4) . . . . ?
C01G C011 C01D Fe2 60.3(3) . . . . ?
C01G C011 C01D C01Q 0.1(5) . . . . ?
C01G C01E C01Q Fe2 -60.7(3) . . . . ?
C01G C01E C01Q C01D -0.5(5) . . . . ?
C01H P4 C015 C00S -134.1(3) . . . . ?
C01H P4 C015 C017 45.8(4) . . . . ?
C01H P4 C01S C01V 77.5(3) . . . . ?
C01H C028 C033 C03I 0.8(9) . . . . ?
C01H C02Q C03E C03I 0.7(10) . . . . ?
C01I C00W C037 C03O -0.3(10) . . . . ?
C01I C02B C02N C03O 0.0(10) . . . . ?
C01K C019 C032 C02X -1.5(8) . . . . ?
C01L C01X C020 C012 -0.4(7) . . . . ?
C01M P2 C012 C01U -61.1(4) . . . . ?
C01M P2 C012 C020 110.4(4) . . . . ?
C01M P2 C023 C02P -101.8(4) . . . . ?
C01M C02V C03C C039 0.0(10) . . . . ?
C02V C01M C22 C03S 0.7(11) . . . . ?
C02V C03C C039 C03S 0.7(11) . . . . ?
C03C C039 C03S C22 -0.7(13) . . . . ?
C039 C03S C22 C01M 0.0(13) . . . . ?
C01P N5 C00T C016 3.0(6) . . . . ?
C01P N5 C00T C01F -178.5(4) . . . . ?
C01Q C01E C01G Fe2 60.9(3) . . . . ?
C01Q C01E C01G C011 0.5(5) . . . . ?
C01R C01T C027 Fe1 -61.0(3) . . . . ?
C01R C01T C027 C02D -0.1(5) . . . . ?
C01S P4 C015 C00S 117.0(3) . . . . ?
C01S P4 C015 C017 -63.1(4) . . . . ?
C01S P4 C01H C028 -174.3(4) . . . . ?
C01S P4 C01H C02Q 4.4(5) . . . . ?
C01T C01R C02E Fe1 60.1(3) . . . . ?
C01T C01R C02E C02D -0.8(5) . . . . ?
C01T C027 C02D Fe1 -60.2(3) . . . . ?
C01T C027 C02D C02E -0.4(5) . . . . ?
C01U C012 C020 C01X 1.8(6) . . . . ?
C01V P3 C00P C00U -142.6(4) . . . . ?
C01V P3 C00P C00Y 44.2(4) . . . . ?
C01V P3 C00W C01I -128.2(4) . . . . ?
C01V P3 C00W C037 57.4(5) . . . . ?
C01W C01Z C022 C00Y -0.5(7) . . . . ?
C01X C01L C024 C01U 2.5(7) . . . . ?
C020 C012 C01U C024 -1.1(6) . . . . ?
C021 N6 C010 C00Q 1.3(5) . . . . ?
C023 P2 C012 C01U 48.2(4) . . . . ?
C023 P2 C012 C020 -140.3(4) . . . . ?
C023 P2 C01M C02V 5.0(5) . . . . ?
C023 P2 C01M C22 -172.4(5) . . . . ?
C024 C01L C01X C020 -1.8(7) . . . . ?
C025 C02S C03L C02J 1.9(10) . . . . ?
C027 C02D C02E Fe1 -59.8(3) . . . . ?
C027 C02D C02E C01R 0.7(5) . . . . ?
C028 C01H C02Q C03E -0.7(8) . . . . ?
C028 C033 C03I C03E -0.9(11) . . . . ?
C02B C02N C03O C037 -0.5(12) . . . . ?
C02E C01R C01T Fe1 -60.4(3) . . . . ?
C02E C01R C01T C027 0.5(5) . . . . ?
C02G C00X C00Z P1 -178.9(4) . . . . ?
C02G C00X C00Z C02Z -0.7(7) . . . . ?
C02G C036 C03D C02Z -1.7(10) . . . . ?
C02H P5 C019 C01K 130.4(4) . . . . ?
C02H P5 C019 C032 -47.3(4) . . . . ?
C02H P5 C54 C4 -71.4(9) . . . . ?
C02H C02J C03L C02S 1.5(10) . . . . ?
C02J C02H C03H C025 3.7(10) . . . . ?
C02K C030 C038 C02Y 0.4(9) . . . . ?
C02L C02X C032 C019 -0.1(8) . . . . ?
C02M P1 C00Z C00X -144.1(4) . . . . ?
C02M P1 C00Z C02Z 37.7(5) . . . . ?
C02M P1 C02P C023 94.5(4) . . . . ?
C02M C035 C03T C03J -0.4(12) . . . . ?
C02O C02L C02X C032 1.5(8) . . . . ?
C02P P1 C00Z C00X 104.9(4) . . . . ?
C02P P1 C00Z C02Z -73.2(4) . . . . ?
C02P P1 C02M C035 -6.5(5) . . . . ?
C02P P1 C02M C03F 172.4(4) . . . . ?
C02Q C01H C028 C033 0.0(7) . . . . ?
C02Q C03E C03I C033 0.1(12) . . . . ?
C02S C025 C03H C02H -0.4(11) . . . . ?
C02T C00Q C010 N6 178.1(4) . . . . ?
C02W C018 C021 N6 -178.9(4) . . . . ?
C02X C02L C02O C01K -1.3(8) . . . . ?
C02Y P6B C03W C03R -175.1(6) . . . . ?
C02Y P6B C03Z C03X -106.5(8) . . . . ?
C02Y P6B C03Z C03Y 74.9(9) . . . . ?
C02Y C034 C03B C02K 2.1(8) . . . . ?
C02Y P6A C4 C54 -120.1(7) . . . . ?
C030 C02K C03B C034 -0.8(8) . . . . ?
C032 C019 C01K C02O 1.6(7) . . . . ?
C034 C02Y C038 C030 0.9(9) . . . . ?
C034 C02Y P6A Fe3 44.2(6) . . . . ?
C034 C02Y P6A C040 -94.0(4) . . . . ?
C034 C02Y P6A C4 157.6(5) . . . . ?
C035 C02M C03F C03A -2.9(9) . . . . ?
C037 C00W C01I C02B -0.1(7) . . . . ?
C038 C02Y C034 C03B -2.1(9) . . . . ?
C038 C02Y P6A Fe3 -152.3(6) . . . . ?
C038 C02Y P6A C040 69.5(8) . . . . ?
C038 C02Y P6A C4 -39.0(8) . . . . ?
C03A C03J C03T C035 -2.8(13) . . . . ?
C03B C02K C030 C038 -0.4(9) . . . . ?
C03F C02M C035 C03T 3.3(9) . . . . ?
C03F C03A C03J C03T 3.2(12) . . . . ?
C03H C025 C02S C03L -2.4(10) . . . . ?
C03H C02H C02J C03L -4.2(9) . . . . ?
C03J C03A C03F C02M -0.3(10) . . . . ?
C03K Fe3 C3 N3 -57(2) . . . . ?
C03K Fe3 C03P C03Q -115.9(13) . . . . ?
C03K C03P C03Q Fe3 -61.0(9) . . . . ?
C03K C03P C03Q C03V -2.1(14) . . . . ?
C03K C03U C03V Fe3 53.7(8) . . . . ?
C03K C03U C03V C03Q -1.9(13) . . . . ?
C03P Fe3 C3 N3 -12(2) . . . . ?
C03P Fe3 C03K C03U 116.9(12) . . . . ?
C03P C03K C03U Fe3 60.2(9) . . . . ?
C03P C03K C03U C03V 0.7(14) . . . . ?
C03P C03Q C03V Fe3 -52.5(8) . . . . ?
C03P C03Q C03V C03U 2.5(12) . . . . ?
C03Q Fe3 C3 N3 16(2) . . . . ?
C03Q Fe3 C03K C03P -39.8(9) . . . . ?
C03Q Fe3 C03K C03U 77.1(8) . . . . ?
C03Q Fe3 C03P C03K 115.9(13) . . . . ?
C03R P5 C019 C01K -126.6(5) . . . . ?
C03R P5 C019 C032 55.6(5) . . . . ?
C03R P5 C02H C02J 22.9(6) . . . . ?
C03R P5 C02H C03H -158.6(6) . . . . ?
C03U Fe3 C3 N3 -84(2) . . . . ?
C03U Fe3 C03K C03P -116.9(13) . . . . ?
C03U Fe3 C03P C03K 38.8(9) . . . . ?
C03U Fe3 C03P C03Q -77.2(9) . . . . ?
C03U C03K C03P Fe3 -64.7(9) . . . . ?
C03U C03K C03P C03Q 0.9(15) . . . . ?
C03V Fe3 C3 N3 -30(3) . . . . ?
C03V Fe3 C03K C03P -81.3(10) . . . . ?
C03V Fe3 C03K C03U 35.6(7) . . . . ?
C03V Fe3 C03P C03K 81.4(10) . . . . ?
C03V Fe3 C03P C03Q -34.5(9) . . . . ?
C03W P6B C03Z C03X 11.7(9) . . . . ?
C03W P6B C03Z C03Y -167.0(9) . . . . ?
C03Z P6B C03W C03R 74.2(7) . . . . ?
C03Z C03X C042 C046 -9.8(17) . . . . ?
C03X C03Z C03Y C041 -1.8(16) . . . . ?
C03X C042 C046 C041 9(2) . . . . ?
C042 C046 C041 C03Y -5(2) . . . . ?
C046 C041 C03Y C03Z 1.0(19) . . . . ?
C03Y C03Z C03X C042 5.9(15) . . . . ?
C040 C7 C5 C6 0.0 . . . . ?
C040 P6A C4 C54 132.3(7) . . . . ?
C7 C040 C9 C8 0.0 . . . . ?
C7 C040 P6A Fe3 -105.1(4) . . . . ?
C7 C040 P6A C02Y 42.7(5) . . . . ?
C7 C040 P6A C4 141.9(5) . . . . ?
C7 C5 C6 C8 0.0 . . . . ?
C5 C6 C8 C9 0.0 . . . . ?
C6 C8 C9 C040 0.0 . . . . ?
C9 C040 C7 C5 0.0 . . . . ?
C9 C040 P6A Fe3 64.5(4) . . . . ?
C9 C040 P6A C02Y -147.8(4) . . . . ?
C9 C040 P6A C4 -48.5(5) . . . . ?
P6A Fe3 C3 N3 -158(2) . . . . ?
P6A C02Y C034 C03B 163.8(4) . . . . ?
P6A C02Y C038 C030 -161.3(6) . . . . ?
P6A C040 C7 C5 169.5(5) . . . . ?
P6A C040 C9 C8 -169.6(5) . . . . ?
P6A C4 C54 P5 -44.1(9) . . . . ?
C12 Fe3 C3 N3 -61(2) . . . . ?
C12 C15 C19 Fe3 67.4(8) . . . . ?
C12 C15 C19 C79 -0.7(12) . . . . ?
C12 C27 C79 Fe3 -57.5(7) . . . . ?
C12 C27 C79 C19 -0.4(10) . . . . ?
C15 Fe3 C3 N3 -19(2) . . . . ?
C15 C12 C27 Fe3 -59.6(8) . . . . ?
C15 C12 C27 C79 0.0(11) . . . . ?
C15 C19 C79 Fe3 62.8(7) . . . . ?
C15 C19 C79 C27 0.7(11) . . . . ?
C19 Fe3 C3 N3 8(2) . . . . ?
C27 C12 C15 Fe3 66.2(8) . . . . ?
C27 C12 C15 C19 0.4(12) . . . . ?
C79 Fe3 C3 N3 -12(2) . . . . ?
C54 P5 C019 C01K -113.3(6) . . . . ?
C54 P5 C019 C032 68.9(6) . . . . ?
C54 P5 C02H C02J 1.3(7) . . . . ?
C54 P5 C02H C03H 179.8(6) . . . . ?
C22 C01M C02V C03C -0.7(8) . . . . ?

_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
;
