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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2290813'
loop_
_audit_author_name
_audit_author_address
'Kai Di'
;Dalian University Of Technology
China
;
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_audit_creation_date             2023-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H44 Fe2 N4 S2, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C38 H47 F12 Fe2 N5 P2 S2'
_chemical_formula_weight         1039.56
_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'
S S 0.1246 0.1234 '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                   10.992(3)
_cell_length_b                   11.940(4)
_cell_length_c                   17.155(5)
_cell_angle_alpha                92.109(3)
_cell_angle_beta                 101.285(3)
_cell_angle_gamma                102.490(3)
_cell_volume                     2148.2(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9461
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.8230.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16524
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.299
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_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                5925
_reflns_number_total             7423
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.671
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         7423
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.195
_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)+(0.0905P)²+0.7957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 P2-F12 \\sim P2-F11'
 with sigma of 0.02
 P2-F8 \\sim P2-F8'
 with sigma of 0.02
 P2-F7 \\sim P2-F7'
 with sigma of 0.02
 P2-F9 \\sim P2-F9'
 with sigma of 0.02
 P2-F11 \\sim P2-F12'
 with sigma of 0.02
 P2-F10 \\sim P2-F10'
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
F8 \\sim F10' \\sim F9' \\sim F12 \\sim F12' \\sim F10 \\sim F9 \\sim F11'
\\sim F11 \\sim F8' \\sim F7 \\sim F7': within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 F7', F12', F9', F11', F10', F8', P2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F12, F11, F9, F8, F10, F7, P2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(F7')=Sof(F11')=Sof(F8')=Sof(F9')=Sof(F12')=Sof(F10')=1-FVAR(1)
 Sof(F12)=Sof(F8)=Sof(F7)=Sof(F9)=Sof(F11)=Sof(F10)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C29(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C28(H28), C27(H27), C25(H25), C26(H26), C36(H36), C34(H34),
 C35(H35), C33(H33)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C20(H20A,H20B,H20C), C9(H9A,H9B,H9C),
 C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C17(H17A,H17B,
 H17C), C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C38(H38A,H38B,H38C)
;
_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
Fe1 Fe 0.70163(4) 0.96693(4) 0.28983(3) 0.02260(16) Uani 1 1 d . . . . .
Fe2 Fe 0.78548(4) 0.81711(4) 0.19503(3) 0.02550(17) Uani 1 1 d . . . . .
S1 S 0.58859(8) 0.83905(7) 0.18862(5) 0.0258(2) Uani 1 1 d . . . . .
S2 S 0.89523(8) 0.93337(7) 0.30331(5) 0.0275(2) Uani 1 1 d . . . . .
P2 P 1.17111(11) 0.55682(11) 0.39574(7) 0.0484(3) Uani 1 1 d D . . . .
P1 P 0.23706(12) 0.69310(10) 0.02505(7) 0.0499(3) Uani 1 1 d . . . . .
N1 N 0.6417(3) 0.8469(2) 0.36025(17) 0.0263(6) Uani 1 1 d . . . . .
N2 N 0.7712(3) 0.6931(2) 0.26991(17) 0.0295(7) Uani 1 1 d . . . . .
N3 N 0.5138(3) 0.6867(2) 0.38377(18) 0.0326(7) Uani 1 1 d . . . . .
H3 H 0.453565 0.623010 0.375038 0.039 Uiso 1 1 calc R U . . .
N4 N 0.8195(3) 0.6201(3) 0.3857(2) 0.0378(7) Uani 1 1 d . . . . .
H4 H 0.856542 0.615384 0.435384 0.045 Uiso 1 1 calc R U . . .
F5 F 0.1457(3) 0.5698(3) 0.01169(19) 0.0844(10) Uani 1 1 d . . . . .
F1 F 0.2353(3) 0.6999(3) 0.11593(18) 0.0898(11) Uani 1 1 d . . . . .
C1 C 0.6289(4) 1.0870(3) 0.3568(2) 0.0325(8) Uani 1 1 d . . . . .
C5 C 0.5577(3) 1.0620(3) 0.2768(2) 0.0322(8) Uani 1 1 d . . . . .
C2 C 0.7584(4) 1.1357(3) 0.3542(2) 0.0335(8) Uani 1 1 d . . . . .
C22 C 0.5469(3) 0.7582(3) 0.3287(2) 0.0269(7) Uani 1 1 d . . . . .
C30 C 0.8423(3) 0.7121(3) 0.3430(2) 0.0315(8) Uani 1 1 d . . . . .
C21 C 0.4876(3) 0.7413(3) 0.2431(2) 0.0299(8) Uani 1 1 d . . . . .
H21A H 0.401686 0.757656 0.234619 0.036 Uiso 1 1 calc R U . . .
H21B H 0.478690 0.660457 0.223115 0.036 Uiso 1 1 calc R U . . .
C31 C 0.6965(3) 0.5808(3) 0.2648(2) 0.0302(8) Uani 1 1 d . . . . .
C23 C 0.6729(3) 0.8328(3) 0.4418(2) 0.0277(7) Uani 1 1 d . . . . .
C4 C 0.6422(4) 1.1010(3) 0.2251(2) 0.0322(8) Uani 1 1 d . . . . .
C11 C 0.8783(3) 0.7140(3) 0.1294(2) 0.0354(9) Uani 1 1 d . . . . .
C15 C 0.7647(3) 0.7284(3) 0.0797(2) 0.0322(8) Uani 1 1 d . . . . .
C29 C 0.9325(3) 0.8236(3) 0.3711(2) 0.0345(8) Uani 1 1 d . . . . .
H29A H 1.020787 0.815706 0.372678 0.041 Uiso 1 1 calc R U . . .
H29B H 0.926076 0.847406 0.425787 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7756(4) 0.8495(3) 0.0716(2) 0.0374(9) Uani 1 1 d . . . . .
C28 C 0.7658(4) 0.8981(3) 0.5038(2) 0.0350(8) Uani 1 1 d . . . . .
H28 H 0.821431 0.966809 0.494536 0.042 Uiso 1 1 calc R U . . .
C27 C 0.7739(4) 0.8592(4) 0.5793(2) 0.0424(10) Uani 1 1 d . . . . .
H27 H 0.836075 0.902240 0.622524 0.051 Uiso 1 1 calc R U . . .
C25 C 0.6008(4) 0.6930(4) 0.5330(2) 0.0422(10) Uani 1 1 d . . . . .
H25 H 0.545722 0.624436 0.542950 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5921(3) 0.7319(3) 0.4570(2) 0.0326(8) Uani 1 1 d . . . . .
F6 F 0.3531(3) 0.6357(4) 0.0494(3) 0.1352(19) Uani 1 1 d . . . . .
C32 C 0.7276(4) 0.5346(3) 0.3376(2) 0.0368(9) Uani 1 1 d . . . . .
C26 C 0.6935(4) 0.7591(4) 0.5931(3) 0.0483(11) Uani 1 1 d . . . . .
H26 H 0.702370 0.734952 0.645629 0.058 Uiso 1 1 calc R U . . .
C12 C 0.9583(4) 0.8259(4) 0.1537(2) 0.0428(10) Uani 1 1 d . . . . .
C6 C 0.5732(5) 1.0715(4) 0.4299(3) 0.0499(11) Uani 1 1 d . . . . .
H6A H 0.514011 0.996042 0.424398 0.075 Uiso 1 1 calc R U . . .
H6B H 0.527309 1.132051 0.436187 0.075 Uiso 1 1 calc R U . . .
H6C H 0.641700 1.076435 0.476887 0.075 Uiso 1 1 calc R U . . .
C36 C 0.6031(4) 0.5164(3) 0.2031(2) 0.0389(9) Uani 1 1 d . . . . .
H36 H 0.581524 0.546392 0.152983 0.047 Uiso 1 1 calc R U . . .
F2 F 0.3326(5) 0.8134(3) 0.0377(2) 0.140(2) Uani 1 1 d . . . . .
C7 C 0.8656(4) 1.1836(4) 0.4237(3) 0.0480(11) Uani 1 1 d . . . . .
H7A H 0.837172 1.166277 0.473495 0.072 Uiso 1 1 calc R U . . .
H7B H 0.892138 1.267207 0.422249 0.072 Uiso 1 1 calc R U . . .
H7C H 0.937690 1.148734 0.420741 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7654(4) 1.1458(3) 0.2720(2) 0.0338(8) Uani 1 1 d . . . . .
C13 C 0.8959(4) 0.9088(4) 0.1169(3) 0.0432(10) Uani 1 1 d . . . . .
C20 C 0.6605(4) 0.6369(4) 0.0301(2) 0.0486(11) Uani 1 1 d . . . . .
H20A H 0.663133 0.562265 0.051470 0.073 Uiso 1 1 calc R U . . .
H20B H 0.672272 0.633822 -0.025068 0.073 Uiso 1 1 calc R U . . .
H20C H 0.577931 0.654646 0.031366 0.073 Uiso 1 1 calc R U . . .
F12 F 1.0491(5) 0.4957(5) 0.3341(3) 0.0963(15) Uani 0.759(4) 1 d D U P A 1
C34 C 0.5738(5) 0.3629(4) 0.2906(3) 0.0532(12) Uani 1 1 d . . . . .
H34 H 0.528956 0.288122 0.298394 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6016(5) 1.1082(4) 0.1370(2) 0.0497(11) Uani 1 1 d . . . . .
H9A H 0.673877 1.108217 0.111489 0.075 Uiso 1 1 calc R U . . .
H9B H 0.572194 1.179377 0.127552 0.075 Uiso 1 1 calc R U . . .
H9C H 0.532078 1.041872 0.114587 0.075 Uiso 1 1 calc R U . . .
C16 C 0.9135(4) 0.6031(4) 0.1497(3) 0.0509(11) Uani 1 1 d . . . . .
H16A H 0.959790 0.610495 0.205280 0.076 Uiso 1 1 calc R U . . .
H16B H 0.967864 0.584212 0.114513 0.076 Uiso 1 1 calc R U . . .
H16C H 0.836077 0.541621 0.142579 0.076 Uiso 1 1 calc R U . . .
F8 F 1.1589(5) 0.4506(4) 0.4470(3) 0.0976(14) Uani 0.759(4) 1 d D U P A 1
F7 F 1.0833(4) 0.6059(4) 0.4469(3) 0.0932(14) Uani 0.759(4) 1 d D U P A 1
C10 C 0.4165(4) 1.0159(4) 0.2529(3) 0.0525(12) Uani 1 1 d . . . . .
H10A H 0.394897 0.979052 0.198459 0.079 Uiso 1 1 calc R U . . .
H10B H 0.373231 1.079216 0.255151 0.079 Uiso 1 1 calc R U . . .
H10C H 0.389075 0.959217 0.289535 0.079 Uiso 1 1 calc R U . . .
C35 C 0.5430(4) 0.4074(3) 0.2172(3) 0.0477(11) Uani 1 1 d . . . . .
H35 H 0.479219 0.361628 0.176001 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6815(5) 0.8963(4) 0.0139(3) 0.0610(13) Uani 1 1 d . . . . .
H19A H 0.596032 0.868755 0.024400 0.091 Uiso 1 1 calc R U . . .
H19B H 0.682476 0.870000 -0.040710 0.091 Uiso 1 1 calc R U . . .
H19C H 0.704621 0.980570 0.020419 0.091 Uiso 1 1 calc R U . . .
C33 C 0.6669(4) 0.4236(4) 0.3519(3) 0.0492(11) Uani 1 1 d . . . . .
H33 H 0.689055 0.392232 0.401367 0.059 Uiso 1 1 calc R U . . .
F9 F 1.2668(4) 0.5170(4) 0.3513(3) 0.0833(13) Uani 0.759(4) 1 d D U P A 1
C37 C 0.1886(4) 0.3067(4) 0.1695(3) 0.0533(11) Uani 1 1 d . . . . .
N5 N 0.2362(5) 0.2341(4) 0.1856(4) 0.0862(16) Uani 1 1 d . . . . .
C17 C 1.0926(4) 0.8507(5) 0.2024(3) 0.0692(16) Uani 1 1 d . . . . .
H17A H 1.152635 0.854514 0.166731 0.104 Uiso 1 1 calc R U . . .
H17B H 1.101809 0.789267 0.237959 0.104 Uiso 1 1 calc R U . . .
H17C H 1.110550 0.924448 0.234313 0.104 Uiso 1 1 calc R U . . .
F4 F 0.2365(6) 0.6824(4) -0.0650(2) 0.193(3) Uani 1 1 d . . . . .
F11 F 1.2893(4) 0.6322(6) 0.4604(3) 0.0950(15) Uani 0.759(4) 1 d D U P A 1
C8 C 0.8804(4) 1.2137(4) 0.2480(3) 0.0548(12) Uani 1 1 d . . . . .
H8A H 0.894128 1.294734 0.267025 0.082 Uiso 1 1 calc R U . . .
H8B H 0.868178 1.206776 0.189763 0.082 Uiso 1 1 calc R U . . .
H8C H 0.954821 1.184198 0.271477 0.082 Uiso 1 1 calc R U . . .
C18 C 0.9585(6) 1.0327(4) 0.1159(4) 0.0755(17) Uani 1 1 d . . . . .
H18A H 1.008707 1.062321 0.169223 0.113 Uiso 1 1 calc R U . . .
H18B H 0.893204 1.076638 0.100274 0.113 Uiso 1 1 calc R U . . .
H18C H 1.014634 1.040383 0.077590 0.113 Uiso 1 1 calc R U . . .
C38 C 0.1260(6) 0.3986(5) 0.1488(3) 0.0727(15) Uani 1 1 d . . . . .
H38A H 0.055105 0.371824 0.103047 0.109 Uiso 1 1 calc R U . . .
H38B H 0.186868 0.463802 0.134997 0.109 Uiso 1 1 calc R U . . .
H38C H 0.093289 0.422879 0.194316 0.109 Uiso 1 1 calc R U . . .
F3 F 0.1215(6) 0.7488(5) 0.0071(4) 0.201(3) Uani 1 1 d . . . . .
F10 F 1.1803(6) 0.6667(5) 0.3473(4) 0.1156(16) Uani 0.759(4) 1 d D U P A 1
F7' F 1.2228(17) 0.6837(10) 0.4230(10) 0.090(3) Uani 0.241(4) 1 d D U P A 2
F11' F 1.0538(13) 0.5795(18) 0.3463(10) 0.094(3) Uani 0.241(4) 1 d D U P A 2
F8' F 1.1207(15) 0.5059(18) 0.4650(9) 0.096(3) Uani 0.241(4) 1 d D U P A 2
F9' F 1.1318(17) 0.4306(11) 0.3468(10) 0.102(3) Uani 0.241(4) 1 d D U P A 2
F12' F 1.3053(10) 0.5360(12) 0.4379(9) 0.075(3) Uani 0.241(4) 1 d D U P A 2
F10' F 1.2352(13) 0.5995(14) 0.3189(7) 0.076(3) Uani 0.241(4) 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
Fe1 Fe2 2.7892(8) . ?
Fe1 S1 2.2427(10) . ?
Fe1 S2 2.2193(11) . ?
Fe1 N1 1.994(3) . ?
Fe1 C1 2.179(3) . ?
Fe1 C5 2.120(3) . ?
Fe1 C2 2.166(4) . ?
Fe1 C4 2.127(4) . ?
Fe1 C3 2.152(4) . ?
Fe2 S1 2.2178(11) . ?
Fe2 S2 2.2453(10) . ?
Fe2 N2 1.997(3) . ?
Fe2 C11 2.171(3) . ?
Fe2 C15 2.158(3) . ?
Fe2 C14 2.153(4) . ?
Fe2 C12 2.138(4) . ?
Fe2 C13 2.153(4) . ?
S1 C21 1.842(4) . ?
S2 C29 1.844(4) . ?
P2 F12 1.554(4) . ?
P2 F8 1.567(4) . ?
P2 F7 1.608(4) . ?
P2 F9 1.554(4) . ?
P2 F11 1.608(4) . ?
P2 F10 1.574(5) . ?
P2 F7' 1.519(12) . ?
P2 F11' 1.482(11) . ?
P2 F8' 1.501(12) . ?
P2 F9' 1.627(12) . ?
P2 F12' 1.586(10) . ?
P2 F10' 1.658(11) . ?
P1 F5 1.573(3) . ?
P1 F1 1.562(3) . ?
P1 F6 1.569(4) . ?
P1 F2 1.564(4) . ?
P1 F4 1.543(4) . ?
P1 F3 1.542(5) . ?
N1 C22 1.327(4) . ?
N1 C23 1.399(5) . ?
N2 C30 1.324(5) . ?
N2 C31 1.402(5) . ?
N3 H3 0.8800 . ?
N3 C22 1.347(5) . ?
N3 C24 1.392(5) . ?
N4 H4 0.8800 . ?
N4 C30 1.348(5) . ?
N4 C32 1.381(5) . ?
C1 C5 1.426(5) . ?
C1 C2 1.426(5) . ?
C1 C6 1.500(5) . ?
C5 C4 1.426(5) . ?
C5 C10 1.498(5) . ?
C2 C7 1.498(5) . ?
C2 C3 1.435(5) . ?
C22 C21 1.471(5) . ?
C30 C29 1.478(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C31 C32 1.394(5) . ?
C31 C36 1.393(5) . ?
C23 C28 1.397(5) . ?
C23 C24 1.400(5) . ?
C4 C3 1.413(5) . ?
C4 C9 1.500(5) . ?
C11 C15 1.415(5) . ?
C11 C12 1.428(5) . ?
C11 C16 1.494(6) . ?
C15 C14 1.439(5) . ?
C15 C20 1.496(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C14 C13 1.416(6) . ?
C14 C19 1.500(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.384(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.383(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.392(5) . ?
C25 C26 1.380(6) . ?
C32 C33 1.402(6) . ?
C26 H26 0.9500 . ?
C12 C13 1.421(6) . ?
C12 C17 1.508(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.379(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 C8 1.487(6) . ?
C13 C18 1.493(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.393(7) . ?
C34 C33 1.371(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C35 H35 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C33 H33 0.9500 . ?
C37 N5 1.122(6) . ?
C37 C38 1.436(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
S1 Fe1 Fe2 50.90(3) . . ?
S2 Fe1 Fe2 51.75(3) . . ?
S2 Fe1 S1 102.44(4) . . ?
N1 Fe1 Fe2 94.23(8) . . ?
N1 Fe1 S1 85.48(9) . . ?
N1 Fe1 S2 95.03(9) . . ?
N1 Fe1 C1 88.02(13) . . ?
N1 Fe1 C5 102.30(13) . . ?
N1 Fe1 C2 110.60(13) . . ?
N1 Fe1 C4 141.07(13) . . ?
N1 Fe1 C3 149.19(13) . . ?
C1 Fe1 Fe2 176.27(10) . . ?
C1 Fe1 S1 126.49(11) . . ?
C1 Fe1 S2 131.05(11) . . ?
C5 Fe1 Fe2 137.67(10) . . ?
C5 Fe1 S1 91.56(11) . . ?
C5 Fe1 S2 158.54(11) . . ?
C5 Fe1 C1 38.72(14) . . ?
C5 Fe1 C2 65.17(14) . . ?
C5 Fe1 C4 39.23(14) . . ?
C5 Fe1 C3 65.26(14) . . ?
C2 Fe1 Fe2 142.50(10) . . ?
C2 Fe1 S1 153.59(10) . . ?
C2 Fe1 S2 97.01(10) . . ?
C2 Fe1 C1 38.32(14) . . ?
C4 Fe1 Fe2 111.92(10) . . ?
C4 Fe1 S1 89.29(10) . . ?
C4 Fe1 S2 123.71(11) . . ?
C4 Fe1 C1 64.67(14) . . ?
C4 Fe1 C2 64.92(14) . . ?
C4 Fe1 C3 38.56(14) . . ?
C3 Fe1 Fe2 114.06(10) . . ?
C3 Fe1 S1 121.38(11) . . ?
C3 Fe1 S2 93.43(10) . . ?
C3 Fe1 C1 64.43(14) . . ?
C3 Fe1 C2 38.83(14) . . ?
S1 Fe2 Fe1 51.70(3) . . ?
S1 Fe2 S2 102.41(4) . . ?
S2 Fe2 Fe1 50.92(3) . . ?
N2 Fe2 Fe1 93.76(9) . . ?
N2 Fe2 S1 94.56(9) . . ?
N2 Fe2 S2 85.34(9) . . ?
N2 Fe2 C11 87.26(14) . . ?
N2 Fe2 C15 104.90(13) . . ?
N2 Fe2 C14 143.81(13) . . ?
N2 Fe2 C12 107.65(15) . . ?
N2 Fe2 C13 146.32(15) . . ?
C11 Fe2 Fe1 171.74(10) . . ?
C11 Fe2 S1 136.44(10) . . ?
C11 Fe2 S2 121.10(10) . . ?
C15 Fe2 Fe1 148.23(10) . . ?
C15 Fe2 S1 100.55(10) . . ?
C15 Fe2 S2 153.99(10) . . ?
C15 Fe2 C11 38.16(14) . . ?
C14 Fe2 Fe1 117.42(10) . . ?
C14 Fe2 S1 91.46(11) . . ?
C14 Fe2 S2 127.98(11) . . ?
C14 Fe2 C11 64.62(15) . . ?
C14 Fe2 C15 39.00(14) . . ?
C12 Fe2 Fe1 133.75(11) . . ?
C12 Fe2 S1 155.59(13) . . ?
C12 Fe2 S2 89.67(11) . . ?
C12 Fe2 C11 38.69(15) . . ?
C12 Fe2 C15 64.54(14) . . ?
C12 Fe2 C14 64.64(16) . . ?
C12 Fe2 C13 38.68(17) . . ?
C13 Fe2 Fe1 111.45(11) . . ?
C13 Fe2 S1 118.42(13) . . ?
C13 Fe2 S2 93.40(12) . . ?
C13 Fe2 C11 64.65(15) . . ?
C13 Fe2 C15 64.71(15) . . ?
C13 Fe2 C14 38.40(16) . . ?
Fe2 S1 Fe1 77.41(3) . . ?
C21 S1 Fe1 99.56(12) . . ?
C21 S1 Fe2 117.20(12) . . ?
Fe1 S2 Fe2 77.32(3) . . ?
C29 S2 Fe1 116.58(12) . . ?
C29 S2 Fe2 99.19(12) . . ?
F12 P2 F8 90.8(3) . . ?
F12 P2 F7 89.2(3) . . ?
F12 P2 F9 96.0(3) . . ?
F12 P2 F11 173.3(4) . . ?
F12 P2 F10 89.7(3) . . ?
F8 P2 F7 87.2(3) . . ?
F8 P2 F11 92.9(3) . . ?
F8 P2 F10 177.1(3) . . ?
F7 P2 F11 85.5(2) . . ?
F9 P2 F8 93.6(3) . . ?
F9 P2 F7 174.7(2) . . ?
F9 P2 F11 89.3(2) . . ?
F9 P2 F10 89.1(3) . . ?
F10 P2 F7 89.9(4) . . ?
F10 P2 F11 86.3(3) . . ?
F7' P2 F9' 165.2(9) . . ?
F7' P2 F12' 87.7(8) . . ?
F7' P2 F10' 80.6(8) . . ?
F11' P2 F7' 91.9(11) . . ?
F11' P2 F8' 100.8(9) . . ?
F11' P2 F9' 86.6(10) . . ?
F11' P2 F12' 171.9(9) . . ?
F11' P2 F10' 83.9(8) . . ?
F8' P2 F7' 104.2(11) . . ?
F8' P2 F9' 90.5(11) . . ?
F8' P2 F12' 87.1(8) . . ?
F8' P2 F10' 173.0(10) . . ?
F9' P2 F10' 84.5(9) . . ?
F12' P2 F9' 91.7(9) . . ?
F12' P2 F10' 88.0(7) . . ?
F1 P1 F5 91.3(2) . . ?
F1 P1 F6 85.5(2) . . ?
F1 P1 F2 89.6(2) . . ?
F6 P1 F5 88.9(2) . . ?
F2 P1 F5 177.6(3) . . ?
F2 P1 F6 88.9(3) . . ?
F4 P1 F5 86.9(2) . . ?
F4 P1 F1 178.2(2) . . ?
F4 P1 F6 94.3(4) . . ?
F4 P1 F2 92.2(2) . . ?
F3 P1 F5 90.5(3) . . ?
F3 P1 F1 90.6(3) . . ?
F3 P1 F6 176.0(4) . . ?
F3 P1 F2 91.7(3) . . ?
F3 P1 F4 89.6(4) . . ?
C22 N1 Fe1 118.7(2) . . ?
C22 N1 C23 106.4(3) . . ?
C23 N1 Fe1 134.9(2) . . ?
C30 N2 Fe2 119.7(2) . . ?
C30 N2 C31 106.0(3) . . ?
C31 N2 Fe2 134.3(2) . . ?
C22 N3 H3 126.2 . . ?
C22 N3 C24 107.6(3) . . ?
C24 N3 H3 126.2 . . ?
C30 N4 H4 126.0 . . ?
C30 N4 C32 107.9(3) . . ?
C32 N4 H4 126.0 . . ?
C5 C1 Fe1 68.41(19) . . ?
C5 C1 C6 124.9(4) . . ?
C2 C1 Fe1 70.35(19) . . ?
C2 C1 C5 108.1(3) . . ?
C2 C1 C6 126.9(4) . . ?
C6 C1 Fe1 130.0(3) . . ?
C1 C5 Fe1 72.9(2) . . ?
C1 C5 C10 125.3(4) . . ?
C4 C5 Fe1 70.62(19) . . ?
C4 C5 C1 107.7(3) . . ?
C4 C5 C10 126.6(4) . . ?
C10 C5 Fe1 127.5(3) . . ?
C1 C2 Fe1 71.3(2) . . ?
C1 C2 C7 127.0(4) . . ?
C1 C2 C3 107.6(3) . . ?
C7 C2 Fe1 130.4(3) . . ?
C3 C2 Fe1 70.1(2) . . ?
C3 C2 C7 124.9(4) . . ?
N1 C22 N3 112.0(3) . . ?
N1 C22 C21 123.0(3) . . ?
N3 C22 C21 125.0(3) . . ?
N2 C30 N4 111.9(3) . . ?
N2 C30 C29 121.6(3) . . ?
N4 C30 C29 126.5(3) . . ?
S1 C21 H21A 109.9 . . ?
S1 C21 H21B 109.9 . . ?
C22 C21 S1 109.0(2) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C32 C31 N2 108.4(3) . . ?
C36 C31 N2 131.3(3) . . ?
C36 C31 C32 120.3(3) . . ?
N1 C23 C24 108.2(3) . . ?
C28 C23 N1 131.8(3) . . ?
C28 C23 C24 120.1(3) . . ?
C5 C4 Fe1 70.1(2) . . ?
C5 C4 C9 124.8(4) . . ?
C3 C4 Fe1 71.7(2) . . ?
C3 C4 C5 108.5(3) . . ?
C3 C4 C9 126.2(4) . . ?
C9 C4 Fe1 130.6(3) . . ?
C15 C11 Fe2 70.4(2) . . ?
C15 C11 C12 107.6(4) . . ?
C15 C11 C16 127.1(4) . . ?
C12 C11 Fe2 69.4(2) . . ?
C12 C11 C16 125.3(4) . . ?
C16 C11 Fe2 128.2(3) . . ?
C11 C15 Fe2 71.4(2) . . ?
C11 C15 C14 108.1(3) . . ?
C11 C15 C20 127.5(4) . . ?
C14 C15 Fe2 70.3(2) . . ?
C14 C15 C20 123.4(4) . . ?
C20 C15 Fe2 132.8(3) . . ?
S2 C29 H29A 109.8 . . ?
S2 C29 H29B 109.8 . . ?
C30 C29 S2 109.5(3) . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C15 C14 Fe2 70.7(2) . . ?
C15 C14 C19 123.1(4) . . ?
C13 C14 Fe2 70.8(2) . . ?
C13 C14 C15 107.8(4) . . ?
C13 C14 C19 128.4(4) . . ?
C19 C14 Fe2 131.3(3) . . ?
C23 C28 H28 121.2 . . ?
C27 C28 C23 117.6(4) . . ?
C27 C28 H28 121.2 . . ?
C28 C27 H27 119.3 . . ?
C26 C27 C28 121.4(4) . . ?
C26 C27 H27 119.3 . . ?
C24 C25 H25 121.7 . . ?
C26 C25 H25 121.7 . . ?
C26 C25 C24 116.6(4) . . ?
N3 C24 C23 105.9(3) . . ?
C25 C24 N3 132.0(4) . . ?
C25 C24 C23 122.1(4) . . ?
N4 C32 C31 105.8(3) . . ?
N4 C32 C33 132.0(4) . . ?
C31 C32 C33 122.1(4) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 C27 122.2(4) . . ?
C25 C26 H26 118.9 . . ?
C11 C12 Fe2 71.9(2) . . ?
C11 C12 C17 125.5(4) . . ?
C13 C12 Fe2 71.2(2) . . ?
C13 C12 C11 108.5(4) . . ?
C13 C12 C17 125.6(4) . . ?
C17 C12 Fe2 128.0(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C31 C36 H36 121.2 . . ?
C35 C36 C31 117.6(4) . . ?
C35 C36 H36 121.2 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C3 Fe1 71.1(2) . . ?
C2 C3 C8 121.9(4) . . ?
C4 C3 Fe1 69.8(2) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 C8 129.1(4) . . ?
C8 C3 Fe1 133.6(3) . . ?
C14 C13 Fe2 70.8(2) . . ?
C14 C13 C12 107.9(4) . . ?
C14 C13 C18 127.0(5) . . ?
C12 C13 Fe2 70.1(2) . . ?
C12 C13 C18 124.2(4) . . ?
C18 C13 Fe2 132.8(3) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.1(4) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C36 C35 C34 121.5(4) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C32 C33 H33 121.8 . . ?
C34 C33 C32 116.4(4) . . ?
C34 C33 H33 121.8 . . ?
N5 C37 C38 179.2(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S1 C21 C22 -19.5(2) . . . . ?
Fe1 S2 C29 C30 59.5(3) . . . . ?
Fe1 N1 C22 N3 -177.7(2) . . . . ?
Fe1 N1 C22 C21 3.0(4) . . . . ?
Fe1 N1 C23 C28 -4.1(6) . . . . ?
Fe1 N1 C23 C24 176.9(2) . . . . ?
Fe1 C1 C5 C4 -62.4(2) . . . . ?
Fe1 C1 C5 C10 124.2(4) . . . . ?
Fe1 C1 C2 C7 -127.0(4) . . . . ?
Fe1 C1 C2 C3 61.0(2) . . . . ?
Fe1 C5 C4 C3 -61.8(2) . . . . ?
Fe1 C5 C4 C9 126.3(4) . . . . ?
Fe1 C2 C3 C4 60.3(2) . . . . ?
Fe1 C2 C3 C8 -130.3(4) . . . . ?
Fe1 C4 C3 C2 -61.2(2) . . . . ?
Fe1 C4 C3 C8 130.4(4) . . . . ?
Fe2 S1 C21 C22 61.2(3) . . . . ?
Fe2 S2 C29 C30 -20.9(3) . . . . ?
Fe2 N2 C30 N4 179.2(2) . . . . ?
Fe2 N2 C30 C29 0.1(4) . . . . ?
Fe2 N2 C31 C32 -179.3(3) . . . . ?
Fe2 N2 C31 C36 -0.2(6) . . . . ?
Fe2 C11 C15 C14 61.1(2) . . . . ?
Fe2 C11 C15 C20 -130.2(4) . . . . ?
Fe2 C11 C12 C13 -62.2(3) . . . . ?
Fe2 C11 C12 C17 124.2(4) . . . . ?
Fe2 C15 C14 C13 61.4(3) . . . . ?
Fe2 C15 C14 C19 -127.3(4) . . . . ?
Fe2 C14 C13 C12 60.5(3) . . . . ?
Fe2 C14 C13 C18 -129.7(4) . . . . ?
Fe2 C12 C13 C14 -61.0(3) . . . . ?
Fe2 C12 C13 C18 128.9(4) . . . . ?
N1 C22 C21 S1 13.1(4) . . . . ?
N1 C23 C28 C27 -178.8(3) . . . . ?
N1 C23 C24 N3 0.3(4) . . . . ?
N1 C23 C24 C25 178.9(3) . . . . ?
N2 C30 C29 S2 15.8(4) . . . . ?
N2 C31 C32 N4 0.7(4) . . . . ?
N2 C31 C32 C33 178.7(3) . . . . ?
N2 C31 C36 C35 -178.3(4) . . . . ?
N3 C22 C21 S1 -166.1(3) . . . . ?
N4 C30 C29 S2 -163.1(3) . . . . ?
N4 C32 C33 C34 176.7(4) . . . . ?
C1 C5 C4 Fe1 63.9(2) . . . . ?
C1 C5 C4 C3 2.1(4) . . . . ?
C1 C5 C4 C9 -169.8(3) . . . . ?
C1 C2 C3 Fe1 -61.8(2) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C1 C2 C3 C8 167.9(3) . . . . ?
C5 C1 C2 Fe1 -58.2(2) . . . . ?
C5 C1 C2 C7 174.9(3) . . . . ?
C5 C1 C2 C3 2.8(4) . . . . ?
C5 C4 C3 Fe1 60.8(2) . . . . ?
C5 C4 C3 C2 -0.4(4) . . . . ?
C5 C4 C3 C8 -168.8(4) . . . . ?
C2 C1 C5 Fe1 59.4(2) . . . . ?
C2 C1 C5 C4 -3.1(4) . . . . ?
C2 C1 C5 C10 -176.5(3) . . . . ?
C22 N1 C23 C28 178.8(4) . . . . ?
C22 N1 C23 C24 -0.2(4) . . . . ?
C22 N3 C24 C23 -0.4(4) . . . . ?
C22 N3 C24 C25 -178.8(4) . . . . ?
C30 N2 C31 C32 -0.6(4) . . . . ?
C30 N2 C31 C36 178.5(4) . . . . ?
C30 N4 C32 C31 -0.6(4) . . . . ?
C30 N4 C32 C33 -178.3(4) . . . . ?
C31 N2 C30 N4 0.2(4) . . . . ?
C31 N2 C30 C29 -178.8(3) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C31 C36 C35 C34 0.2(6) . . . . ?
C23 N1 C22 N3 -0.1(4) . . . . ?
C23 N1 C22 C21 -179.4(3) . . . . ?
C23 C28 C27 C26 0.2(6) . . . . ?
C11 C15 C14 Fe2 -61.8(2) . . . . ?
C11 C15 C14 C13 -0.3(4) . . . . ?
C11 C15 C14 C19 171.0(3) . . . . ?
C11 C12 C13 Fe2 62.6(3) . . . . ?
C11 C12 C13 C14 1.6(4) . . . . ?
C11 C12 C13 C18 -168.5(4) . . . . ?
C15 C11 C12 Fe2 60.3(2) . . . . ?
C15 C11 C12 C13 -1.9(4) . . . . ?
C15 C11 C12 C17 -175.4(4) . . . . ?
C15 C14 C13 Fe2 -61.3(2) . . . . ?
C15 C14 C13 C12 -0.8(4) . . . . ?
C15 C14 C13 C18 169.0(4) . . . . ?
C28 C23 C24 N3 -178.8(3) . . . . ?
C28 C23 C24 C25 -0.2(5) . . . . ?
C28 C27 C26 C25 -0.4(6) . . . . ?
C24 N3 C22 N1 0.3(4) . . . . ?
C24 N3 C22 C21 179.6(3) . . . . ?
C24 C23 C28 C27 0.0(5) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C32 N4 C30 N2 0.2(4) . . . . ?
C32 N4 C30 C29 179.2(3) . . . . ?
C32 C31 C36 C35 0.7(5) . . . . ?
C26 C25 C24 N3 178.2(4) . . . . ?
C26 C25 C24 C23 0.1(6) . . . . ?
C12 C11 C15 Fe2 -59.7(2) . . . . ?
C12 C11 C15 C14 1.4(4) . . . . ?
C12 C11 C15 C20 170.1(4) . . . . ?
C6 C1 C5 Fe1 -124.5(4) . . . . ?
C6 C1 C5 C4 173.1(3) . . . . ?
C6 C1 C5 C10 -0.3(6) . . . . ?
C6 C1 C2 Fe1 125.8(4) . . . . ?
C6 C1 C2 C7 -1.2(6) . . . . ?
C6 C1 C2 C3 -173.2(3) . . . . ?
C36 C31 C32 N4 -178.5(3) . . . . ?
C36 C31 C32 C33 -0.5(6) . . . . ?
C7 C2 C3 Fe1 125.9(4) . . . . ?
C7 C2 C3 C4 -173.8(3) . . . . ?
C7 C2 C3 C8 -4.3(6) . . . . ?
C20 C15 C14 Fe2 128.9(3) . . . . ?
C20 C15 C14 C13 -169.7(3) . . . . ?
C20 C15 C14 C19 1.6(6) . . . . ?
C9 C4 C3 Fe1 -127.4(4) . . . . ?
C9 C4 C3 C2 171.4(3) . . . . ?
C9 C4 C3 C8 3.0(6) . . . . ?
C16 C11 C15 Fe2 123.7(4) . . . . ?
C16 C11 C15 C14 -175.3(4) . . . . ?
C16 C11 C15 C20 -6.5(6) . . . . ?
C16 C11 C12 Fe2 -122.9(4) . . . . ?
C16 C11 C12 C13 174.9(4) . . . . ?
C16 C11 C12 C17 1.3(6) . . . . ?
C10 C5 C4 Fe1 -122.8(4) . . . . ?
C10 C5 C4 C3 175.4(3) . . . . ?
C10 C5 C4 C9 3.5(6) . . . . ?
C35 C34 C33 C32 1.6(7) . . . . ?
C19 C14 C13 Fe2 128.0(4) . . . . ?
C19 C14 C13 C12 -171.5(4) . . . . ?
C19 C14 C13 C18 -1.7(6) . . . . ?
C33 C34 C35 C36 -1.4(7) . . . . ?
C17 C12 C13 Fe2 -123.8(4) . . . . ?
C17 C12 C13 C14 175.2(4) . . . . ?
C17 C12 C13 C18 5.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2346394'
loop_
_audit_author_name
_audit_author_address
'Kai Di'
;Dalian University Of Technology
China
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H44 N4 Ru2 S2, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C40 H50 F12 N6 P2 Ru2 S2'
_chemical_formula_weight         1171.06
_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'
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'
S S 0.1246 0.1234 '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                   11.290(2)
_cell_length_b                   15.799(3)
_cell_length_c                   13.395(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.230(5)
_cell_angle_gamma                90
_cell_volume                     2241.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6128
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.7351
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1513 before and 0.0919 after correction.
The Ratio of minimum to maximum transmission is 0.9046.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38133
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.414
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                3322
_reflns_number_total             3936
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.736
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3936
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.072
_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)+(0.0332P)²+2.8469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C15(H15), C17(H17), C18(H18), C16(H16)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C6(H6A,H6B,H6C), C10(H10A,
 H10B,H10C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.89572(3) 0.98789(2) 0.40492(2) 0.01887(12) Uani 1 1 d . . . . .
S1 S 0.89248(9) 1.01383(6) 0.57331(8) 0.0217(2) Uani 1 1 d . . . . .
P1 P 0.74402(11) 0.57735(7) 0.68584(10) 0.0358(3) Uani 1 1 d . . . . .
N1 N 0.9162(3) 0.86228(18) 0.4609(2) 0.0219(7) Uani 1 1 d . . . . .
F5 F 0.6927(3) 0.60036(19) 0.5633(2) 0.0576(8) Uani 1 1 d . . . . .
F6 F 0.7998(3) 0.55715(19) 0.8096(2) 0.0581(8) Uani 1 1 d . . . . .
F1 F 0.8128(3) 0.66835(18) 0.7103(2) 0.0669(9) Uani 1 1 d . . . . .
N2 N 0.8758(3) 0.75981(19) 0.5570(3) 0.0261(8) Uani 1 1 d . . . . .
H2 H 0.851322 0.734332 0.605005 0.031 Uiso 1 1 calc R U . . .
F3 F 0.6246(3) 0.6185(2) 0.7004(2) 0.0740(10) Uani 1 1 d . . . . .
C3 C 0.7661(3) 1.0962(2) 0.3377(3) 0.0226(9) Uani 1 1 d . . . . .
C2 C 0.6902(4) 1.0252(2) 0.3473(3) 0.0245(9) Uani 1 1 d . . . . .
C12 C 0.8756(3) 0.8441(2) 0.5405(3) 0.0238(9) Uani 1 1 d . . . . .
C11 C 0.8357(4) 0.9108(2) 0.6001(3) 0.0260(9) Uani 1 1 d . . . . .
H11A H 0.870596 0.898533 0.677267 0.031 Uiso 1 1 calc R U . . .
H11B H 0.742453 0.911583 0.577992 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8255(3) 1.0735(2) 0.2635(3) 0.0243(9) Uani 1 1 d . . . . .
C15 C 1.0032(4) 0.7689(2) 0.3487(3) 0.0276(9) Uani 1 1 d . . . . .
H15 H 1.021925 0.812827 0.307988 0.033 Uiso 1 1 calc R U . . .
C14 C 0.9479(3) 0.7858(2) 0.4249(3) 0.0225(9) Uani 1 1 d . . . . .
C1 C 0.7083(3) 0.9582(2) 0.2838(3) 0.0222(8) Uani 1 1 d . . . . .
C7 C 0.5996(4) 1.0260(3) 0.4065(3) 0.0299(10) Uani 1 1 d . . . . .
H7A H 0.580655 0.967699 0.421034 0.045 Uiso 1 1 calc R U . . .
H7B H 0.521477 1.054403 0.363465 0.045 Uiso 1 1 calc R U . . .
H7C H 0.637308 1.056404 0.473881 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7941(4) 0.9866(2) 0.2321(3) 0.0233(9) Uani 1 1 d . . . . .
F4 F 0.8680(3) 0.5408(2) 0.6723(3) 0.0846(11) Uani 1 1 d . . . . .
F2 F 0.6765(4) 0.4896(2) 0.6629(3) 0.0931(13) Uani 1 1 d . . . . .
C8 C 0.7656(4) 1.1810(2) 0.3865(3) 0.0297(10) Uani 1 1 d . . . . .
H8A H 0.774491 1.173982 0.461471 0.045 Uiso 1 1 calc R U . . .
H8B H 0.685914 1.209910 0.348645 0.045 Uiso 1 1 calc R U . . .
H8C H 0.836175 1.214819 0.381602 0.045 Uiso 1 1 calc R U . . .
C9 C 0.8914(4) 1.1317(3) 0.2114(3) 0.0319(10) Uani 1 1 d . . . . .
H9A H 0.933628 1.176884 0.261072 0.048 Uiso 1 1 calc R U . . .
H9B H 0.829525 1.156589 0.147531 0.048 Uiso 1 1 calc R U . . .
H9C H 0.954180 1.099727 0.191376 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6493(4) 0.8720(2) 0.2711(3) 0.0317(10) Uani 1 1 d . . . . .
H6A H 0.710367 0.829575 0.266188 0.048 Uiso 1 1 calc R U . . .
H6B H 0.574665 0.870556 0.206169 0.048 Uiso 1 1 calc R U . . .
H6C H 0.624319 0.859536 0.332726 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9217(4) 0.7203(2) 0.4848(3) 0.0280(9) Uani 1 1 d . . . . .
C17 C 0.9995(4) 0.6203(3) 0.3947(4) 0.0366(11) Uani 1 1 d . . . . .
H17 H 1.017614 0.563332 0.382137 0.044 Uiso 1 1 calc R U . . .
C18 C 0.9455(4) 0.6359(3) 0.4699(3) 0.0340(10) Uani 1 1 d . . . . .
H18 H 0.925578 0.591746 0.509540 0.041 Uiso 1 1 calc R U . . .
C16 C 1.0293(4) 0.6848(3) 0.3354(3) 0.0353(11) Uani 1 1 d . . . . .
H16 H 1.068253 0.670582 0.285098 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8243(4) 0.9398(3) 0.1472(3) 0.0333(10) Uani 1 1 d . . . . .
H10A H 0.909337 0.954954 0.149584 0.050 Uiso 1 1 calc R U . . .
H10B H 0.762916 0.954803 0.077525 0.050 Uiso 1 1 calc R U . . .
H10C H 0.820326 0.878716 0.158748 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5086(5) 0.2415(3) 0.5166(4) 0.0476(13) Uani 1 1 d . . . . .
N3 N 0.4310(5) 0.1934(3) 0.4830(5) 0.0818(17) Uani 1 1 d . . . . .
C20 C 0.6068(5) 0.3032(3) 0.5595(4) 0.0578(15) Uani 1 1 d . . . . .
H20A H 0.672966 0.294721 0.528610 0.087 Uiso 1 1 calc R U . . .
H20B H 0.642945 0.296710 0.636928 0.087 Uiso 1 1 calc R U . . .
H20C H 0.571421 0.360198 0.542143 0.087 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ru1 2.8339(7) 3_776 ?
Ru1 S1 2.3051(11) . ?
Ru1 S1 2.3070(11) 3_776 ?
Ru1 N1 2.106(3) . ?
Ru1 C3 2.229(4) . ?
Ru1 C2 2.256(4) . ?
Ru1 C4 2.237(4) . ?
Ru1 C1 2.226(4) . ?
Ru1 C5 2.200(4) . ?
S1 C11 1.830(4) . ?
P1 F5 1.583(3) . ?
P1 F6 1.589(3) . ?
P1 F1 1.613(3) . ?
P1 F3 1.569(3) . ?
P1 F4 1.582(3) . ?
P1 F2 1.560(3) . ?
N1 C12 1.329(5) . ?
N1 C14 1.393(5) . ?
N2 H2 0.8800 . ?
N2 C12 1.350(5) . ?
N2 C13 1.392(5) . ?
C3 C2 1.445(5) . ?
C3 C4 1.422(5) . ?
C3 C8 1.492(5) . ?
C2 C1 1.417(5) . ?
C2 C7 1.495(6) . ?
C12 C11 1.483(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C4 C5 1.443(5) . ?
C4 C9 1.500(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.394(5) . ?
C15 C16 1.386(5) . ?
C14 C13 1.403(5) . ?
C1 C5 1.443(5) . ?
C1 C6 1.500(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 C10 1.492(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 C18 1.388(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(6) . ?
C17 C16 1.403(6) . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C19 N3 1.129(6) . ?
C19 C20 1.439(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
S1 Ru1 Ru1 52.12(3) . 3_776 ?
S1 Ru1 Ru1 52.06(3) 3_776 3_776 ?
S1 Ru1 S1 104.18(3) . 3_776 ?
N1 Ru1 Ru1 81.50(8) . 3_776 ?
N1 Ru1 S1 87.84(9) . 3_776 ?
N1 Ru1 S1 81.72(9) . . ?
N1 Ru1 C3 147.50(13) . . ?
N1 Ru1 C2 109.95(13) . . ?
N1 Ru1 C4 146.53(13) . . ?
N1 Ru1 C1 91.19(13) . . ?
N1 Ru1 C5 108.61(13) . . ?
C3 Ru1 Ru1 119.00(10) . 3_776 ?
C3 Ru1 S1 124.53(10) . 3_776 ?
C3 Ru1 S1 91.65(10) . . ?
C3 Ru1 C2 37.59(13) . . ?
C3 Ru1 C4 37.14(14) . . ?
C2 Ru1 Ru1 135.14(10) . 3_776 ?
C2 Ru1 S1 160.92(10) . 3_776 ?
C2 Ru1 S1 85.73(11) . . ?
C4 Ru1 Ru1 128.35(10) . 3_776 ?
C4 Ru1 S1 126.87(11) . . ?
C4 Ru1 S1 99.37(10) . 3_776 ?
C4 Ru1 C2 62.04(14) . . ?
C1 Ru1 Ru1 165.60(10) . 3_776 ?
C1 Ru1 S1 140.54(11) . 3_776 ?
C1 Ru1 S1 114.72(11) . . ?
C1 Ru1 C3 62.72(13) . . ?
C1 Ru1 C2 36.85(14) . . ?
C1 Ru1 C4 62.66(14) . . ?
C5 Ru1 Ru1 156.35(11) . 3_776 ?
C5 Ru1 S1 148.47(11) . . ?
C5 Ru1 S1 105.88(11) . 3_776 ?
C5 Ru1 C3 63.33(14) . . ?
C5 Ru1 C2 62.75(15) . . ?
C5 Ru1 C4 37.95(13) . . ?
C5 Ru1 C1 38.04(14) . . ?
Ru1 S1 Ru1 75.82(3) . 3_776 ?
C11 S1 Ru1 112.51(13) . 3_776 ?
C11 S1 Ru1 99.13(13) . . ?
F5 P1 F6 177.68(18) . . ?
F5 P1 F1 89.08(16) . . ?
F6 P1 F1 88.72(17) . . ?
F3 P1 F5 90.66(17) . . ?
F3 P1 F6 90.05(16) . . ?
F3 P1 F1 88.83(19) . . ?
F3 P1 F4 176.8(2) . . ?
F4 P1 F5 89.22(17) . . ?
F4 P1 F6 89.95(17) . . ?
F4 P1 F1 88.0(2) . . ?
F2 P1 F5 91.20(19) . . ?
F2 P1 F6 91.00(19) . . ?
F2 P1 F1 179.4(2) . . ?
F2 P1 F3 90.6(2) . . ?
F2 P1 F4 92.5(2) . . ?
C12 N1 Ru1 117.6(2) . . ?
C12 N1 C14 106.9(3) . . ?
C14 N1 Ru1 134.7(3) . . ?
C12 N2 H2 126.0 . . ?
C12 N2 C13 107.9(3) . . ?
C13 N2 H2 126.0 . . ?
C2 C3 Ru1 72.2(2) . . ?
C2 C3 C8 124.4(4) . . ?
C4 C3 Ru1 71.7(2) . . ?
C4 C3 C2 107.7(3) . . ?
C4 C3 C8 127.4(3) . . ?
C8 C3 Ru1 127.8(3) . . ?
C3 C2 Ru1 70.2(2) . . ?
C3 C2 C7 125.2(3) . . ?
C1 C2 Ru1 70.4(2) . . ?
C1 C2 C3 108.2(3) . . ?
C1 C2 C7 126.3(4) . . ?
C7 C2 Ru1 129.2(3) . . ?
N1 C12 N2 111.3(3) . . ?
N1 C12 C11 122.1(3) . . ?
N2 C12 C11 126.5(3) . . ?
S1 C11 H11A 109.8 . . ?
S1 C11 H11B 109.8 . . ?
C12 C11 S1 109.5(3) . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C3 C4 Ru1 71.1(2) . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 C9 126.9(3) . . ?
C5 C4 Ru1 69.6(2) . . ?
C5 C4 C9 124.0(4) . . ?
C9 C4 Ru1 132.6(3) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 H15 121.7 . . ?
C16 C15 C14 116.5(4) . . ?
N1 C14 C15 130.8(4) . . ?
N1 C14 C13 108.1(3) . . ?
C15 C14 C13 121.0(4) . . ?
C2 C1 Ru1 72.7(2) . . ?
C2 C1 C5 108.4(3) . . ?
C2 C1 C6 126.5(4) . . ?
C5 C1 Ru1 70.0(2) . . ?
C5 C1 C6 125.0(3) . . ?
C6 C1 Ru1 123.1(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C5 Ru1 72.4(2) . . ?
C4 C5 C10 126.6(4) . . ?
C1 C5 Ru1 72.0(2) . . ?
C1 C5 C4 107.1(3) . . ?
C1 C5 C10 125.4(3) . . ?
C10 C5 Ru1 129.3(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C13 C14 105.6(3) . . ?
C18 C13 N2 131.9(4) . . ?
C18 C13 C14 122.4(4) . . ?
C18 C17 H17 118.7 . . ?
C18 C17 C16 122.7(4) . . ?
C16 C17 H17 118.7 . . ?
C13 C18 H18 122.0 . . ?
C17 C18 C13 116.0(4) . . ?
C17 C18 H18 122.0 . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C19 C20 179.6(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C11 C12 -49.7(3) 3_776 . . . ?
Ru1 S1 C11 C12 28.6(3) . . . . ?
Ru1 N1 C12 N2 170.2(2) . . . . ?
Ru1 N1 C12 C11 -9.4(5) . . . . ?
Ru1 N1 C14 C15 15.5(6) . . . . ?
Ru1 N1 C14 C13 -168.3(3) . . . . ?
Ru1 C3 C2 C1 -60.5(3) . . . . ?
Ru1 C3 C2 C7 124.6(4) . . . . ?
Ru1 C3 C4 C5 59.8(3) . . . . ?
Ru1 C3 C4 C9 -129.7(4) . . . . ?
Ru1 C2 C1 C5 -61.2(3) . . . . ?
Ru1 C2 C1 C6 118.8(4) . . . . ?
Ru1 C4 C5 C1 64.1(3) . . . . ?
Ru1 C4 C5 C10 -126.3(4) . . . . ?
Ru1 C1 C5 C4 -64.4(3) . . . . ?
Ru1 C1 C5 C10 125.9(4) . . . . ?
N1 C12 C11 S1 -15.8(5) . . . . ?
N1 C14 C13 N2 -0.7(4) . . . . ?
N1 C14 C13 C18 -178.5(4) . . . . ?
N2 C12 C11 S1 164.6(3) . . . . ?
N2 C13 C18 C17 -175.6(4) . . . . ?
C3 C2 C1 Ru1 60.3(3) . . . . ?
C3 C2 C1 C5 -0.9(4) . . . . ?
C3 C2 C1 C6 179.1(4) . . . . ?
C3 C4 C5 Ru1 -60.8(3) . . . . ?
C3 C4 C5 C1 3.3(4) . . . . ?
C3 C4 C5 C10 172.9(4) . . . . ?
C2 C3 C4 Ru1 -63.7(3) . . . . ?
C2 C3 C4 C5 -3.9(4) . . . . ?
C2 C3 C4 C9 166.6(4) . . . . ?
C2 C1 C5 Ru1 62.9(3) . . . . ?
C2 C1 C5 C4 -1.5(4) . . . . ?
C2 C1 C5 C10 -171.2(4) . . . . ?
C12 N1 C14 C15 -174.9(4) . . . . ?
C12 N1 C14 C13 1.4(4) . . . . ?
C12 N2 C13 C14 -0.2(4) . . . . ?
C12 N2 C13 C18 177.4(4) . . . . ?
C4 C3 C2 Ru1 63.4(3) . . . . ?
C4 C3 C2 C1 2.9(4) . . . . ?
C4 C3 C2 C7 -171.9(4) . . . . ?
C15 C14 C13 N2 176.0(3) . . . . ?
C15 C14 C13 C18 -1.9(6) . . . . ?
C14 N1 C12 N2 -1.5(4) . . . . ?
C14 N1 C12 C11 178.8(3) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C14 C13 C18 C17 1.6(6) . . . . ?
C7 C2 C1 Ru1 -124.9(4) . . . . ?
C7 C2 C1 C5 173.9(4) . . . . ?
C7 C2 C1 C6 -6.1(6) . . . . ?
C8 C3 C2 Ru1 -124.1(4) . . . . ?
C8 C3 C2 C1 175.4(3) . . . . ?
C8 C3 C2 C7 0.5(6) . . . . ?
C8 C3 C4 Ru1 124.1(4) . . . . ?
C8 C3 C4 C5 -176.0(4) . . . . ?
C8 C3 C4 C9 -5.5(6) . . . . ?
C9 C4 C5 Ru1 128.4(4) . . . . ?
C9 C4 C5 C1 -167.5(3) . . . . ?
C9 C4 C5 C10 2.0(6) . . . . ?
C6 C1 C5 Ru1 -117.1(4) . . . . ?
C6 C1 C5 C4 178.5(3) . . . . ?
C6 C1 C5 C10 8.8(6) . . . . ?
C13 N2 C12 N1 1.1(4) . . . . ?
C13 N2 C12 C11 -179.3(4) . . . . ?
C18 C17 C16 C15 -1.2(6) . . . . ?
C16 C15 C14 N1 176.3(4) . . . . ?
C16 C15 C14 C13 0.5(5) . . . . ?
C16 C17 C18 C13 -0.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2357272'
loop_
_audit_author_name
_audit_author_address
'Kai Di'
;Dalian University Of Technology
China
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H44 N4 Ru2 S2, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C37 H46 Cl2 F12 N4 P2 Ru2 S2'
_chemical_formula_weight         1173.88
_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'
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   12.7973(18)
_cell_length_b                   16.870(2)
_cell_length_c                   20.971(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4527.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      50.927
_cell_measurement_theta_min      4.450
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1111 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8971.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0752
_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       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53085
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.864
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                6208
_reflns_number_total             7928
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         1.860
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7928
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+33.0988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.47(8)
 0.53(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C12 \\sim C3 \\sim C8 \\sim C13 \\sim C2 \\sim C30 \\sim C31 \\sim C6 \\sim C24
\\sim C10 \\sim C29 \\sim C14 \\sim C33 \\sim C9 \\sim C25 \\sim C18 \\sim C4
\\sim C26 \\sim C1 \\sim C35 \\sim C15 \\sim C20 \\sim C32 \\sim C36 \\sim C11
\\sim C23 \\sim C17 \\sim C21 \\sim C28 \\sim C22 \\sim C27 \\sim C7 \\sim C34
\\sim C16 \\sim C5 \\sim C19 \\sim C37: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C21(H21A,H21B), C37(H37A,H37B)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C33(H33), C25(H25), C26(H26), C35(H35), C36(H36), C28(H28),
 C27(H27), C34(H34)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C7(H7A,H7B,H7C),
  C16(H16A,H16B,H16C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.25196(8) 0.85597(6) 0.16410(4) 0.0215(2) Uani 1 1 d . . . . .
Ru2 Ru 0.35187(8) 0.85794(7) 0.28431(5) 0.0244(2) Uani 1 1 d . . . . .
S2 S 0.3461(3) 0.95859(18) 0.20920(16) 0.0263(7) Uani 1 1 d . . . . .
S1 S 0.2453(3) 0.76040(17) 0.24260(15) 0.0262(7) Uani 1 1 d . . . . .
N1 N 0.1053(8) 0.8856(6) 0.2044(5) 0.026(3) Uani 1 1 d . . . . .
N2 N 0.2294(8) 0.9245(6) 0.3240(5) 0.028(3) Uani 1 1 d . . . . .
N3 N -0.0324(8) 0.8639(7) 0.2645(5) 0.036(3) Uani 1 1 d . . . . .
H3 H -0.074830 0.839410 0.291058 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4995(10) 0.9007(8) 0.3260(7) 0.035(3) Uani 1 1 d . U . . .
C3 C 0.3645(9) 0.8571(9) 0.0798(5) 0.027(2) Uani 1 1 d . U . . .
C8 C 0.4691(10) 0.8827(10) 0.0722(7) 0.041(4) Uani 1 1 d . U . . .
H8A H 0.478535 0.933719 0.093819 0.062 Uiso 1 1 calc R U . . .
H8B H 0.484588 0.888857 0.026681 0.062 Uiso 1 1 calc R U . . .
H8C H 0.516478 0.843407 0.090775 0.062 Uiso 1 1 calc R U . . .
N4 N 0.1243(8) 1.0285(7) 0.3320(6) 0.036(3) Uani 1 1 d . . . . .
H4 H 0.096356 1.074958 0.323652 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5260(9) 0.8456(9) 0.2771(6) 0.030(3) Uani 1 1 d . U . . .
C2 C 0.2698(11) 0.9001(8) 0.0642(6) 0.033(3) Uani 1 1 d . U . . .
C30 C 0.2080(10) 0.9971(8) 0.3018(6) 0.029(3) Uani 1 1 d . U . . .
C31 C 0.1562(12) 0.9100(8) 0.3727(6) 0.033(3) Uani 1 1 d . U . . .
C6 C 0.0717(11) 0.8687(11) 0.0466(7) 0.052(4) Uani 1 1 d . U . . .
H6A H 0.021658 0.847130 0.077447 0.078 Uiso 1 1 calc R U . . .
H6B H 0.057535 0.846290 0.004346 0.078 Uiso 1 1 calc R U . . .
H6C H 0.064653 0.926481 0.044882 0.078 Uiso 1 1 calc R U . . .
C24 C -0.0502(10) 0.9359(8) 0.2363(7) 0.030(3) Uani 1 1 d . U . . .
C10 C 0.1494(13) 0.6989(8) 0.0884(7) 0.048(4) Uani 1 1 d . U . . .
H10A H 0.185639 0.658580 0.113719 0.072 Uiso 1 1 calc R U . . .
H10B H 0.137199 0.678690 0.045251 0.072 Uiso 1 1 calc R U . . .
H10C H 0.082314 0.711620 0.108496 0.072 Uiso 1 1 calc R U . . .
C29 C 0.2695(10) 1.0345(7) 0.2510(7) 0.032(3) Uani 1 1 d . U . . .
H29A H 0.316906 1.074718 0.269597 0.039 Uiso 1 1 calc R U . . .
H29B H 0.222233 1.061488 0.220594 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4796(10) 0.7710(9) 0.2971(7) 0.034(3) Uani 1 1 d . U . . .
C33 C 0.0058(11) 0.9757(10) 0.4202(7) 0.045(3) Uani 1 1 d . U . . .
H33 H -0.041645 1.018992 0.421645 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3970(11) 0.7051(8) 0.1057(7) 0.039(4) Uani 1 1 d . U . . .
H9A H 0.468070 0.718236 0.091836 0.059 Uiso 1 1 calc R U . . .
H9B H 0.371383 0.659543 0.081208 0.059 Uiso 1 1 calc R U . . .
H9C H 0.397528 0.691845 0.151163 0.059 Uiso 1 1 calc R U . . .
C25 C -0.1312(11) 0.9887(8) 0.2410(8) 0.041(3) Uani 1 1 d . U . . .
H25 H -0.190187 0.977916 0.267163 0.050 Uiso 1 1 calc R U . . .
C18 C 0.5963(11) 0.8631(11) 0.2227(7) 0.052(4) Uani 1 1 d . U . . .
H18A H 0.583974 0.824593 0.188487 0.078 Uiso 1 1 calc R U . . .
H18B H 0.669185 0.859502 0.236768 0.078 Uiso 1 1 calc R U . . .
H18C H 0.582267 0.916663 0.206838 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3255(10) 0.7760(8) 0.0944(6) 0.029(3) Uani 1 1 d . U . . .
C26 C -0.1241(12) 1.0577(8) 0.2066(8) 0.048(3) Uani 1 1 d . U . . .
H26 H -0.178549 1.095822 0.209077 0.057 Uiso 1 1 calc R U . . .
C1 C 0.1807(10) 0.8474(10) 0.0667(6) 0.034(3) Uani 1 1 d . U . . .
C35 C 0.0580(12) 0.8467(10) 0.4546(7) 0.047(3) Uani 1 1 d . U . . .
H35 H 0.043804 0.802636 0.481527 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4326(11) 0.7812(9) 0.3573(7) 0.038(3) Uani 1 1 d . U . . .
C20 C 0.3858(13) 0.7161(10) 0.3972(8) 0.059(5) Uani 1 1 d . U . . .
H20A H 0.340654 0.739342 0.429984 0.088 Uiso 1 1 calc R U . . .
H20B H 0.441874 0.685790 0.417642 0.088 Uiso 1 1 calc R U . . .
H20C H 0.344481 0.680867 0.369940 0.088 Uiso 1 1 calc R U . . .
C32 C 0.0898(11) 0.9763(9) 0.3779(7) 0.035(3) Uani 1 1 d . U . . .
C36 C 0.1405(13) 0.8432(9) 0.4137(7) 0.047(3) Uani 1 1 d . U . . .
H36 H 0.185530 0.798499 0.412380 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4417(10) 0.8609(11) 0.3762(6) 0.039(3) Uani 1 1 d . U . . .
C23 C 0.0342(10) 0.9497(7) 0.1974(6) 0.027(3) Uani 1 1 d . U . . .
C17 C 0.5384(13) 0.9869(9) 0.3297(9) 0.060(5) Uani 1 1 d . U . . .
H17A H 0.531614 1.011951 0.287768 0.089 Uiso 1 1 calc R U . . .
H17B H 0.611906 0.987384 0.342833 0.089 Uiso 1 1 calc R U . . .
H17C H 0.496494 1.016157 0.360931 0.089 Uiso 1 1 calc R U . . .
C21 C 0.1086(9) 0.7604(8) 0.2653(7) 0.031(3) Uani 1 1 d . U . . .
H21A H 0.072078 0.715508 0.244623 0.037 Uiso 1 1 calc R U . . .
H21B H 0.102188 0.754174 0.312093 0.037 Uiso 1 1 calc R U . . .
C28 C 0.0433(11) 1.0186(7) 0.1631(8) 0.035(3) Uani 1 1 d . U . . .
H28 H 0.102694 1.028599 0.137126 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0602(11) 0.8371(8) 0.2449(7) 0.033(3) Uani 1 1 d . U . . .
C27 C -0.0363(11) 1.0724(8) 0.1674(8) 0.046(3) Uani 1 1 d . U . . .
H27 H -0.032531 1.120362 0.143838 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2708(13) 0.9829(9) 0.0401(7) 0.049(4) Uani 1 1 d . U . . .
H7A H 0.200497 1.005489 0.043369 0.074 Uiso 1 1 calc R U . . .
H7B H 0.293143 0.983182 -0.004643 0.074 Uiso 1 1 calc R U . . .
H7C H 0.319554 1.014612 0.065532 0.074 Uiso 1 1 calc R U . . .
C34 C -0.0068(13) 0.9143(10) 0.4580(8) 0.053(4) Uani 1 1 d . U . . .
H34 H -0.061453 0.915407 0.488643 0.063 Uiso 1 1 calc R U . . .
C16 C 0.4106(14) 0.8998(11) 0.4386(7) 0.060(5) Uani 1 1 d . U . . .
H16A H 0.405268 0.957240 0.432489 0.090 Uiso 1 1 calc R U . . .
H16B H 0.463641 0.888398 0.471059 0.090 Uiso 1 1 calc R U . . .
H16C H 0.342974 0.878859 0.452556 0.090 Uiso 1 1 calc R U . . .
C5 C 0.2146(10) 0.7715(9) 0.0850(6) 0.031(3) Uani 1 1 d . U . . .
C19 C 0.5003(12) 0.6918(8) 0.2649(8) 0.046(4) Uani 1 1 d . U . . .
H19A H 0.433667 0.665565 0.255558 0.070 Uiso 1 1 calc R U . . .
H19B H 0.541997 0.658118 0.293207 0.070 Uiso 1 1 calc R U . . .
H19C H 0.538549 0.700573 0.224996 0.070 Uiso 1 1 calc R U . . .
P2 P 0.7240(3) 1.2570(2) 0.8820(2) 0.0421(10) Uani 1 1 d . . . . .
F12 F 0.8443(8) 1.2524(9) 0.9029(6) 0.109(5) Uani 1 1 d . . . . .
F9 F 0.6937(10) 1.2281(10) 0.9488(5) 0.117(5) Uani 1 1 d . . . . .
F8 F 0.7302(13) 1.1696(7) 0.8575(6) 0.119(5) Uani 1 1 d . . . . .
F7 F 0.6039(9) 1.2569(8) 0.8592(6) 0.103(5) Uani 1 1 d . . . . .
F10 F 0.7141(12) 1.3436(6) 0.9033(8) 0.146(7) Uani 1 1 d . . . . .
F11 F 0.7583(15) 1.2843(9) 0.8130(6) 0.139(6) Uani 1 1 d . . . . .
P1 P 0.2038(3) 1.2277(2) 0.38936(19) 0.0352(9) Uani 1 1 d . . . . .
F5 F 0.2156(9) 1.1469(6) 0.4247(4) 0.078(3) Uani 1 1 d . . . . .
F2 F 0.1872(9) 1.3080(5) 0.3549(5) 0.071(3) Uani 1 1 d . . . . .
F1 F 0.0989(7) 1.1936(5) 0.3545(5) 0.066(3) Uani 1 1 d . . . . .
F6 F 0.2711(8) 1.1929(6) 0.3317(5) 0.072(3) Uani 1 1 d . . . . .
F3 F 0.1381(10) 1.2584(7) 0.4484(5) 0.088(4) Uani 1 1 d . . . . .
F4 F 0.3045(8) 1.2611(6) 0.4230(5) 0.076(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1861(4) 0.4903(4) 0.9071(3) 0.096(2) Uani 1 1 d . . . . .
C37 C 0.2891(16) 0.5399(11) 0.9409(11) 0.084(7) Uani 1 1 d . . . . .
H37A H 0.270017 0.596335 0.946638 0.100 Uiso 1 1 calc R U . . .
H37B H 0.349900 0.537531 0.911785 0.100 Uiso 1 1 calc R U . . .
Cl2 Cl 0.3234(8) 0.5004(6) 1.0133(4) 0.160(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ru2 2.8269(14) . ?
Ru1 S2 2.311(3) . ?
Ru1 S1 2.306(3) . ?
Ru1 N1 2.118(10) . ?
Ru1 C3 2.281(12) . ?
Ru1 C2 2.235(12) . ?
Ru1 C4 2.200(12) . ?
Ru1 C1 2.242(12) . ?
Ru1 C5 2.238(13) . ?
Ru2 S2 2.317(3) . ?
Ru2 S1 2.310(3) . ?
Ru2 N2 2.101(10) . ?
Ru2 C12 2.202(13) . ?
Ru2 C13 2.243(12) . ?
Ru2 C14 2.213(13) . ?
Ru2 C15 2.255(14) . ?
Ru2 C11 2.244(13) . ?
S2 C29 1.836(12) . ?
S1 C21 1.813(13) . ?
N1 C23 1.421(15) . ?
N1 C22 1.312(16) . ?
N2 C30 1.337(16) . ?
N2 C31 1.406(17) . ?
N3 H3 0.8800 . ?
N3 C24 1.370(17) . ?
N3 C22 1.333(17) . ?
C12 C13 1.42(2) . ?
C12 C11 1.45(2) . ?
C12 C17 1.54(2) . ?
C3 C8 1.416(17) . ?
C3 C2 1.450(18) . ?
C3 C4 1.49(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N4 H4 0.8800 . ?
N4 C30 1.351(16) . ?
N4 C32 1.377(18) . ?
C13 C14 1.45(2) . ?
C13 C18 1.483(18) . ?
C2 C1 1.447(19) . ?
C2 C7 1.486(19) . ?
C30 C29 1.467(18) . ?
C31 C32 1.408(19) . ?
C31 C36 1.432(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C1 1.501(18) . ?
C24 C25 1.370(18) . ?
C24 C23 1.374(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C5 1.482(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C14 C15 1.408(19) . ?
C14 C19 1.521(19) . ?
C33 H33 0.9500 . ?
C33 C32 1.39(2) . ?
C33 C34 1.31(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C4 1.525(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.37(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 C5 1.435(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.41(2) . ?
C1 C5 1.41(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.36(2) . ?
C35 C34 1.41(2) . ?
C15 C20 1.50(2) . ?
C15 C11 1.41(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C36 H36 0.9500 . ?
C11 C16 1.52(2) . ?
C23 C28 1.373(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.498(18) . ?
C28 H28 0.9500 . ?
C28 C27 1.366(19) . ?
C27 H27 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C34 H34 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
P2 F12 1.603(12) . ?
P2 F9 1.533(12) . ?
P2 F8 1.562(11) . ?
P2 F7 1.609(11) . ?
P2 F10 1.533(11) . ?
P2 F11 1.580(12) . ?
P1 F5 1.558(10) . ?
P1 F2 1.551(9) . ?
P1 F1 1.633(10) . ?
P1 F6 1.596(9) . ?
P1 F3 1.585(10) . ?
P1 F4 1.574(10) . ?
Cl1 C37 1.71(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 Cl2 1.71(2) . ?

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
S2 Ru1 Ru2 52.45(9) . . ?
S1 Ru1 Ru2 52.29(9) . . ?
S1 Ru1 S2 104.53(12) . . ?
N1 Ru1 Ru2 92.4(3) . . ?
N1 Ru1 S2 97.0(3) . . ?
N1 Ru1 S1 81.2(3) . . ?
N1 Ru1 C3 150.1(4) . . ?
N1 Ru1 C2 112.7(5) . . ?
N1 Ru1 C4 142.1(4) . . ?
N1 Ru1 C1 91.1(4) . . ?
N1 Ru1 C5 104.9(4) . . ?
C3 Ru1 Ru2 113.9(3) . . ?
C3 Ru1 S2 89.0(4) . . ?
C3 Ru1 S1 125.6(4) . . ?
C2 Ru1 Ru2 141.8(4) . . ?
C2 Ru1 S2 94.6(4) . . ?
C2 Ru1 S1 154.9(4) . . ?
C2 Ru1 C3 37.4(5) . . ?
C2 Ru1 C1 37.7(5) . . ?
C2 Ru1 C5 62.6(5) . . ?
C4 Ru1 Ru2 114.0(3) . . ?
C4 Ru1 S2 120.5(4) . . ?
C4 Ru1 S1 93.5(4) . . ?
C4 Ru1 C3 38.7(5) . . ?
C4 Ru1 C2 62.5(5) . . ?
C4 Ru1 C1 61.9(5) . . ?
C4 Ru1 C5 37.7(5) . . ?
C1 Ru1 Ru2 175.9(4) . . ?
C1 Ru1 S2 129.3(4) . . ?
C1 Ru1 S1 126.2(4) . . ?
C1 Ru1 C3 63.3(5) . . ?
C5 Ru1 Ru2 139.9(4) . . ?
C5 Ru1 S2 153.1(4) . . ?
C5 Ru1 S1 94.3(4) . . ?
C5 Ru1 C3 64.3(5) . . ?
C5 Ru1 C1 36.6(5) . . ?
S2 Ru2 Ru1 52.26(8) . . ?
S1 Ru2 Ru1 52.17(8) . . ?
S1 Ru2 S2 104.22(12) . . ?
N2 Ru2 Ru1 91.3(3) . . ?
N2 Ru2 S2 81.6(3) . . ?
N2 Ru2 S1 95.2(3) . . ?
N2 Ru2 C12 107.9(5) . . ?
N2 Ru2 C13 144.9(5) . . ?
N2 Ru2 C14 149.1(5) . . ?
N2 Ru2 C15 112.3(5) . . ?
N2 Ru2 C11 91.7(5) . . ?
C12 Ru2 Ru1 138.2(4) . . ?
C12 Ru2 S2 93.3(4) . . ?
C12 Ru2 S1 152.9(4) . . ?
C12 Ru2 C13 37.4(5) . . ?
C12 Ru2 C14 62.3(6) . . ?
C12 Ru2 C15 61.7(5) . . ?
C12 Ru2 C11 38.1(5) . . ?
C13 Ru2 Ru1 112.8(3) . . ?
C13 Ru2 S2 93.1(4) . . ?
C13 Ru2 S1 119.7(4) . . ?
C13 Ru2 C15 62.4(5) . . ?
C13 Ru2 C11 63.3(5) . . ?
C14 Ru2 Ru1 115.8(4) . . ?
C14 Ru2 S2 126.3(4) . . ?
C14 Ru2 S1 90.6(4) . . ?
C14 Ru2 C13 38.1(5) . . ?
C14 Ru2 C15 36.7(5) . . ?
C14 Ru2 C11 62.1(6) . . ?
C15 Ru2 Ru1 143.7(4) . . ?
C15 Ru2 S2 153.7(4) . . ?
C15 Ru2 S1 96.8(4) . . ?
C11 Ru2 Ru1 176.0(4) . . ?
C11 Ru2 S2 125.7(5) . . ?
C11 Ru2 S1 130.1(4) . . ?
C11 Ru2 C15 36.4(6) . . ?
Ru1 S2 Ru2 75.29(10) . . ?
C29 S2 Ru1 116.1(4) . . ?
C29 S2 Ru2 101.7(5) . . ?
Ru1 S1 Ru2 75.54(10) . . ?
C21 S1 Ru1 102.9(4) . . ?
C21 S1 Ru2 118.1(5) . . ?
C23 N1 Ru1 134.9(9) . . ?
C22 N1 Ru1 120.1(8) . . ?
C22 N1 C23 105.0(11) . . ?
C30 N2 Ru2 120.3(9) . . ?
C30 N2 C31 106.0(11) . . ?
C31 N2 Ru2 133.7(8) . . ?
C24 N3 H3 125.8 . . ?
C22 N3 H3 125.8 . . ?
C22 N3 C24 108.3(11) . . ?
C13 C12 Ru2 72.9(7) . . ?
C13 C12 C11 110.0(12) . . ?
C13 C12 C17 125.2(14) . . ?
C11 C12 Ru2 72.5(7) . . ?
C11 C12 C17 124.4(15) . . ?
C17 C12 Ru2 127.4(10) . . ?
C8 C3 Ru1 133.4(9) . . ?
C8 C3 C2 127.7(14) . . ?
C8 C3 C4 128.4(13) . . ?
C2 C3 Ru1 69.6(7) . . ?
C2 C3 C4 103.1(11) . . ?
C4 C3 Ru1 67.7(7) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C30 N4 H4 125.3 . . ?
C30 N4 C32 109.3(11) . . ?
C32 N4 H4 125.3 . . ?
C12 C13 Ru2 69.8(7) . . ?
C12 C13 C14 105.1(12) . . ?
C12 C13 C18 124.6(14) . . ?
C14 C13 Ru2 69.9(7) . . ?
C14 C13 C18 130.0(14) . . ?
C18 C13 Ru2 129.5(9) . . ?
C3 C2 Ru1 73.0(7) . . ?
C3 C2 C7 122.7(13) . . ?
C1 C2 Ru1 71.4(7) . . ?
C1 C2 C3 110.1(12) . . ?
C1 C2 C7 126.6(13) . . ?
C7 C2 Ru1 129.3(10) . . ?
N2 C30 N4 111.0(12) . . ?
N2 C30 C29 122.5(11) . . ?
N4 C30 C29 126.6(12) . . ?
N2 C31 C32 108.7(11) . . ?
N2 C31 C36 131.8(13) . . ?
C32 C31 C36 119.6(13) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
N3 C24 C23 106.0(11) . . ?
C25 C24 N3 132.2(13) . . ?
C25 C24 C23 121.8(13) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
S2 C29 H29A 109.8 . . ?
S2 C29 H29B 109.8 . . ?
C30 C29 S2 109.4(9) . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C13 C14 Ru2 72.1(7) . . ?
C13 C14 C19 124.1(13) . . ?
C15 C14 Ru2 73.3(8) . . ?
C15 C14 C13 109.1(13) . . ?
C15 C14 C19 125.5(14) . . ?
C19 C14 Ru2 131.1(10) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C34 C33 C32 118.9(16) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
C24 C25 H25 121.2 . . ?
C24 C25 C26 117.6(14) . . ?
C26 C25 H25 121.2 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C4 Ru1 73.6(7) . . ?
C3 C4 C9 123.5(12) . . ?
C9 C4 Ru1 129.4(9) . . ?
C5 C4 Ru1 72.6(8) . . ?
C5 C4 C3 110.6(12) . . ?
C5 C4 C9 125.0(13) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(14) . . ?
C27 C26 H26 119.8 . . ?
C2 C1 Ru1 70.9(7) . . ?
C2 C1 C6 125.2(14) . . ?
C6 C1 Ru1 128.2(10) . . ?
C5 C1 Ru1 71.6(7) . . ?
C5 C1 C2 109.0(11) . . ?
C5 C1 C6 125.5(14) . . ?
C36 C35 H35 119.3 . . ?
C36 C35 C34 121.4(15) . . ?
C34 C35 H35 119.3 . . ?
C14 C15 Ru2 70.0(8) . . ?
C14 C15 C20 125.4(15) . . ?
C20 C15 Ru2 127.9(10) . . ?
C11 C15 Ru2 71.4(8) . . ?
C11 C15 C14 109.5(13) . . ?
C11 C15 C20 125.0(14) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C32 C31 105.0(12) . . ?
N4 C32 C33 134.2(14) . . ?
C33 C32 C31 120.6(14) . . ?
C31 C36 H36 121.5 . . ?
C35 C36 C31 117.0(15) . . ?
C35 C36 H36 121.5 . . ?
C12 C11 Ru2 69.4(7) . . ?
C12 C11 C16 124.0(16) . . ?
C15 C11 Ru2 72.2(8) . . ?
C15 C11 C12 106.2(13) . . ?
C15 C11 C16 129.4(15) . . ?
C16 C11 Ru2 128.0(10) . . ?
C24 C23 N1 108.2(11) . . ?
C28 C23 N1 130.2(12) . . ?
C28 C23 C24 121.5(12) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C21 H21A 109.9 . . ?
S1 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 S1 108.9(9) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C23 C28 H28 121.2 . . ?
C27 C28 C23 117.6(14) . . ?
C27 C28 H28 121.2 . . ?
N1 C22 N3 112.4(12) . . ?
N1 C22 C21 122.7(12) . . ?
N3 C22 C21 124.9(12) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(14) . . ?
C28 C27 H27 119.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C33 C34 C35 122.3(15) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C5 Ru1 127.6(10) . . ?
C4 C5 Ru1 69.7(8) . . ?
C4 C5 C10 126.4(14) . . ?
C1 C5 Ru1 71.9(8) . . ?
C1 C5 C10 126.3(12) . . ?
C1 C5 C4 107.1(13) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F12 P2 F7 176.9(8) . . ?
F9 P2 F12 88.7(7) . . ?
F9 P2 F8 90.8(8) . . ?
F9 P2 F7 91.8(8) . . ?
F9 P2 F10 90.9(9) . . ?
F9 P2 F11 177.9(10) . . ?
F8 P2 F12 89.8(8) . . ?
F8 P2 F7 87.2(8) . . ?
F8 P2 F11 87.7(8) . . ?
F10 P2 F12 92.6(8) . . ?
F10 P2 F8 177.1(8) . . ?
F10 P2 F7 90.5(8) . . ?
F10 P2 F11 90.6(9) . . ?
F11 P2 F12 89.9(9) . . ?
F11 P2 F7 89.6(9) . . ?
F5 P1 F1 89.1(5) . . ?
F5 P1 F6 89.3(6) . . ?
F5 P1 F3 88.0(6) . . ?
F5 P1 F4 91.2(6) . . ?
F2 P1 F5 177.6(7) . . ?
F2 P1 F1 89.2(6) . . ?
F2 P1 F6 92.4(6) . . ?
F2 P1 F3 90.3(6) . . ?
F2 P1 F4 90.5(6) . . ?
F6 P1 F1 88.6(5) . . ?
F3 P1 F1 91.6(6) . . ?
F3 P1 F6 177.3(6) . . ?
F4 P1 F1 179.6(6) . . ?
F4 P1 F6 91.7(6) . . ?
F4 P1 F3 88.1(6) . . ?
Cl1 C37 H37A 109.2 . . ?
Cl1 C37 H37B 109.2 . . ?
Cl1 C37 Cl2 111.9(11) . . ?
H37A C37 H37B 107.9 . . ?
Cl2 C37 H37A 109.2 . . ?
Cl2 C37 H37B 109.2 . . ?

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 S2 C29 C30 57.8(10) . . . . ?
Ru1 S1 C21 C22 -20.2(10) . . . . ?
Ru1 N1 C23 C24 179.4(9) . . . . ?
Ru1 N1 C23 C28 -5(2) . . . . ?
Ru1 N1 C22 N3 -178.6(8) . . . . ?
Ru1 N1 C22 C21 0.8(18) . . . . ?
Ru1 C3 C2 C1 -62.2(9) . . . . ?
Ru1 C3 C2 C7 126.2(13) . . . . ?
Ru1 C3 C4 C9 -126.8(13) . . . . ?
Ru1 C3 C4 C5 63.6(9) . . . . ?
Ru1 C2 C1 C6 123.8(14) . . . . ?
Ru1 C2 C1 C5 -61.7(9) . . . . ?
Ru1 C4 C5 C10 -122.4(14) . . . . ?
Ru1 C4 C5 C1 62.5(9) . . . . ?
Ru1 C1 C5 C10 123.8(14) . . . . ?
Ru1 C1 C5 C4 -61.1(9) . . . . ?
Ru2 S2 C29 C30 -21.4(10) . . . . ?
Ru2 S1 C21 C22 60.1(10) . . . . ?
Ru2 N2 C30 N4 177.7(8) . . . . ?
Ru2 N2 C30 C29 -1.9(16) . . . . ?
Ru2 N2 C31 C32 -178.5(9) . . . . ?
Ru2 N2 C31 C36 1(2) . . . . ?
Ru2 C12 C13 C14 -61.4(8) . . . . ?
Ru2 C12 C13 C18 124.7(13) . . . . ?
Ru2 C12 C11 C15 63.3(10) . . . . ?
Ru2 C12 C11 C16 -122.7(14) . . . . ?
Ru2 C13 C14 C15 -64.4(9) . . . . ?
Ru2 C13 C14 C19 127.9(13) . . . . ?
Ru2 C14 C15 C20 122.9(14) . . . . ?
Ru2 C14 C15 C11 -60.7(10) . . . . ?
Ru2 C15 C11 C12 -61.4(9) . . . . ?
Ru2 C15 C11 C16 125.0(15) . . . . ?
S1 C21 C22 N1 14.5(17) . . . . ?
S1 C21 C22 N3 -166.2(11) . . . . ?
N1 C23 C28 C27 -176.9(13) . . . . ?
N2 C30 C29 S2 17.2(16) . . . . ?
N2 C31 C32 N4 0.4(15) . . . . ?
N2 C31 C32 C33 176.2(12) . . . . ?
N2 C31 C36 C35 -177.1(14) . . . . ?
N3 C24 C25 C26 178.8(14) . . . . ?
N3 C24 C23 N1 -2.0(14) . . . . ?
N3 C24 C23 C28 -178.1(12) . . . . ?
C12 C13 C14 Ru2 61.3(9) . . . . ?
C12 C13 C14 C15 -3.1(14) . . . . ?
C12 C13 C14 C19 -170.8(12) . . . . ?
C3 C2 C1 Ru1 63.2(8) . . . . ?
C3 C2 C1 C6 -173.0(13) . . . . ?
C3 C2 C1 C5 1.5(15) . . . . ?
C3 C4 C5 Ru1 -64.2(9) . . . . ?
C3 C4 C5 C10 173.4(12) . . . . ?
C3 C4 C5 C1 -1.7(15) . . . . ?
C8 C3 C2 Ru1 -129.6(13) . . . . ?
C8 C3 C2 C1 168.2(13) . . . . ?
C8 C3 C2 C7 -3(2) . . . . ?
C8 C3 C4 Ru1 128.5(13) . . . . ?
C8 C3 C4 C9 2(2) . . . . ?
C8 C3 C4 C5 -167.9(13) . . . . ?
N4 C30 C29 S2 -162.3(11) . . . . ?
C13 C12 C11 Ru2 -63.7(9) . . . . ?
C13 C12 C11 C15 -0.4(16) . . . . ?
C13 C12 C11 C16 173.6(13) . . . . ?
C13 C14 C15 Ru2 63.6(9) . . . . ?
C13 C14 C15 C20 -173.5(13) . . . . ?
C13 C14 C15 C11 3.0(15) . . . . ?
C2 C3 C4 Ru1 -61.1(8) . . . . ?
C2 C3 C4 C9 172.1(12) . . . . ?
C2 C3 C4 C5 2.5(14) . . . . ?
C2 C1 C5 Ru1 61.3(9) . . . . ?
C2 C1 C5 C10 -174.9(13) . . . . ?
C2 C1 C5 C4 0.2(15) . . . . ?
C30 N2 C31 C32 0.8(14) . . . . ?
C30 N2 C31 C36 -179.8(15) . . . . ?
C30 N4 C32 C31 -1.4(15) . . . . ?
C30 N4 C32 C33 -176.4(15) . . . . ?
C31 N2 C30 N4 -1.7(14) . . . . ?
C31 N2 C30 C29 178.6(12) . . . . ?
C6 C1 C5 Ru1 -124.3(14) . . . . ?
C6 C1 C5 C10 0(2) . . . . ?
C6 C1 C5 C4 174.6(13) . . . . ?
C24 N3 C22 N1 -1.1(16) . . . . ?
C24 N3 C22 C21 179.5(13) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C24 C23 C28 C27 -2(2) . . . . ?
C14 C15 C11 Ru2 59.9(10) . . . . ?
C14 C15 C11 C12 -1.6(16) . . . . ?
C14 C15 C11 C16 -175.1(14) . . . . ?
C9 C4 C5 Ru1 126.4(13) . . . . ?
C9 C4 C5 C10 4(2) . . . . ?
C9 C4 C5 C1 -171.1(12) . . . . ?
C25 C24 C23 N1 178.5(12) . . . . ?
C25 C24 C23 C28 2(2) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C18 C13 C14 Ru2 -125.2(14) . . . . ?
C18 C13 C14 C15 170.4(13) . . . . ?
C18 C13 C14 C19 3(2) . . . . ?
C4 C3 C2 Ru1 59.9(7) . . . . ?
C4 C3 C2 C1 -2.3(13) . . . . ?
C4 C3 C2 C7 -173.9(12) . . . . ?
C20 C15 C11 Ru2 -123.7(15) . . . . ?
C20 C15 C11 C12 174.9(13) . . . . ?
C20 C15 C11 C16 1(2) . . . . ?
C32 N4 C30 N2 2.0(15) . . . . ?
C32 N4 C30 C29 -178.3(12) . . . . ?
C32 C31 C36 C35 2(2) . . . . ?
C32 C33 C34 C35 -4(3) . . . . ?
C36 C31 C32 N4 -179.1(13) . . . . ?
C36 C31 C32 C33 -3(2) . . . . ?
C36 C35 C34 C33 3(3) . . . . ?
C11 C12 C13 Ru2 63.5(9) . . . . ?
C11 C12 C13 C14 2.1(15) . . . . ?
C11 C12 C13 C18 -171.8(12) . . . . ?
C23 N1 C22 N3 -0.1(15) . . . . ?
C23 N1 C22 C21 179.3(12) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C23 C28 C27 C26 1(2) . . . . ?
C17 C12 C13 Ru2 -124.0(14) . . . . ?
C17 C12 C13 C14 174.6(13) . . . . ?
C17 C12 C13 C18 1(2) . . . . ?
C17 C12 C11 Ru2 123.7(14) . . . . ?
C17 C12 C11 C15 -173.0(13) . . . . ?
C17 C12 C11 C16 1(2) . . . . ?
C22 N1 C23 C24 1.3(14) . . . . ?
C22 N1 C23 C28 176.9(14) . . . . ?
C22 N3 C24 C25 -178.6(15) . . . . ?
C22 N3 C24 C23 1.9(15) . . . . ?
C7 C2 C1 Ru1 -125.7(13) . . . . ?
C7 C2 C1 C6 -2(2) . . . . ?
C7 C2 C1 C5 172.6(13) . . . . ?
C34 C33 C32 N4 178.4(16) . . . . ?
C34 C33 C32 C31 4(2) . . . . ?
C34 C35 C36 C31 -2(2) . . . . ?
C19 C14 C15 Ru2 -128.9(14) . . . . ?
C19 C14 C15 C20 -6(2) . . . . ?
C19 C14 C15 C11 170.4(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.47(8)
2 0.53(8)

####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2368460'
loop_
_audit_author_name
_audit_author_address
'Kai Di'
;Dalian University Of Technology
China
;
_audit_update_record             
;
2024-07-06 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_audit_creation_date             2024-07-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H44 Fe2 N4 S2, F6 P'
_chemical_formula_sum            'C36 H44 F6 Fe2 N4 P S2'
_chemical_formula_weight         853.54
_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'
S S 0.1246 0.1234 '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                   17.5444(16)
_cell_length_b                   14.6053(14)
_cell_length_c                   14.6529(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.899(2)
_cell_angle_gamma                90
_cell_volume                     3734.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7951
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      23.90
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3464
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1573 before and 0.0916 after correction.
The Ratio of minimum to maximum transmission is 0.4648.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1391
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39527
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.974
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_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                4202
_reflns_number_total             6580
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.500
_refine_diff_density_min         -0.375
_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     470
_refine_ls_number_reflns         6580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.029
_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)+(0.0490P)²+1.4203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1287
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C36(H36), C28(H28), C33(H33), C35(H35), C34(H34), C27(H27),
 C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C6(H6A,H6B,
 H6C), C19(H19A,H19B,H19C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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
Fe1 Fe 0.17363(3) 0.55427(4) 0.21014(4) 0.03100(18) Uani 1 1 d . . . . .
Fe2 Fe 0.34719(3) 0.56226(4) 0.25422(4) 0.03237(18) Uani 1 1 d . . . . .
S1 S 0.27202(6) 0.48514(7) 0.14758(7) 0.0344(3) Uani 1 1 d . . . . .
S2 S 0.24929(6) 0.63648(7) 0.31283(8) 0.0400(3) Uani 1 1 d . . . . .
P1 P 0.24282(9) 0.46444(9) 0.74583(11) 0.0614(4) Uani 1 1 d . . . . .
N2 N 0.33933(19) 0.4755(2) 0.3583(2) 0.0362(9) Uani 1 1 d . . . . .
N1 N 0.17199(18) 0.4383(2) 0.2826(2) 0.0339(8) Uani 1 1 d . . . . .
N3 N 0.1908(2) 0.2894(2) 0.3011(3) 0.0520(11) Uani 1 1 d . . . . .
H3 H 0.206158 0.234659 0.291341 0.062 Uiso 1 1 calc R U . . .
N4 N 0.3000(2) 0.4346(3) 0.4905(3) 0.0548(11) Uani 1 1 d . . . . .
H4 H 0.278955 0.438331 0.540810 0.066 Uiso 1 1 calc R U . . .
C31 C 0.3639(2) 0.3852(3) 0.3786(3) 0.0378(11) Uani 1 1 d . . . . .
C22 C 0.2038(2) 0.3641(3) 0.2512(3) 0.0352(10) Uani 1 1 d . . . . .
C15 C 0.4540(2) 0.5465(3) 0.2001(3) 0.0409(11) Uani 1 1 d . . . . .
C14 C 0.4089(3) 0.6137(3) 0.1494(3) 0.0493(13) Uani 1 1 d . . . . .
C23 C 0.1372(2) 0.4089(3) 0.3587(3) 0.0400(11) Uani 1 1 d . . . . .
C30 C 0.3014(3) 0.5012(3) 0.4273(3) 0.0425(11) Uani 1 1 d . . . . .
C5 C 0.0952(3) 0.5316(3) 0.0951(3) 0.0417(12) Uani 1 1 d . . . . .
F5 F 0.2179(3) 0.5510(2) 0.7939(3) 0.1396(18) Uani 1 1 d . . . . .
C11 C 0.4681(2) 0.5748(3) 0.2907(3) 0.0450(12) Uani 1 1 d . . . . .
C4 C 0.1340(2) 0.6166(3) 0.0848(3) 0.0439(12) Uani 1 1 d . . . . .
C3 C 0.1173(3) 0.6736(3) 0.1571(3) 0.0471(13) Uani 1 1 d . . . . .
C2 C 0.0675(2) 0.6258(3) 0.2120(3) 0.0432(12) Uani 1 1 d . . . . .
C1 C 0.0533(2) 0.5395(3) 0.1715(3) 0.0452(12) Uani 1 1 d . . . . .
C32 C 0.3380(3) 0.3592(4) 0.4609(3) 0.0493(13) Uani 1 1 d . . . . .
F6 F 0.2549(3) 0.5194(3) 0.6589(3) 0.160(2) Uani 1 1 d . . . . .
C24 C 0.1490(3) 0.3160(3) 0.3700(4) 0.0541(14) Uani 1 1 d . . . . .
C13 C 0.3942(3) 0.6841(3) 0.2107(4) 0.0528(14) Uani 1 1 d . . . . .
C36 C 0.4038(2) 0.3243(3) 0.3296(3) 0.0490(13) Uani 1 1 d . . . . .
H36 H 0.422752 0.341604 0.275188 0.059 Uiso 1 1 calc R U . . .
C21 C 0.2508(2) 0.3660(3) 0.1744(3) 0.0378(11) Uani 1 1 d . . . . .
H21A H 0.223571 0.336797 0.121211 0.045 Uiso 1 1 calc R U . . .
H21B H 0.298161 0.332769 0.190452 0.045 Uiso 1 1 calc R U . . .
F1 F 0.2332(3) 0.4061(3) 0.8322(3) 0.152(2) Uani 1 1 d . . . . .
F3 F 0.2636(3) 0.3747(2) 0.6942(3) 0.1468(19) Uani 1 1 d . . . . .
C12 C 0.4304(3) 0.6599(3) 0.2989(4) 0.0523(14) Uani 1 1 d . . . . .
C28 C 0.0981(3) 0.4567(4) 0.4210(4) 0.0591(15) Uani 1 1 d . . . . .
H28 H 0.089411 0.519252 0.414572 0.071 Uiso 1 1 calc R U . . .
C29 C 0.2623(3) 0.5901(3) 0.4293(3) 0.0508(13) Uani 1 1 d . . . . .
H29A H 0.292613 0.632004 0.469522 0.061 Uiso 1 1 calc R U . . .
H29B H 0.212860 0.582380 0.452572 0.061 Uiso 1 1 calc R U . . .
C10 C 0.0955(3) 0.4508(3) 0.0321(4) 0.0701(17) Uani 1 1 d . . . . .
H10A H 0.141133 0.452022 0.001148 0.105 Uiso 1 1 calc R U . . .
H10B H 0.051332 0.453373 -0.012303 0.105 Uiso 1 1 calc R U . . .
H10C H 0.094255 0.395385 0.067088 0.105 Uiso 1 1 calc R U . . .
C33 C 0.3504(3) 0.2718(4) 0.4966(4) 0.0724(18) Uani 1 1 d . . . . .
H33 H 0.334204 0.254778 0.552635 0.087 Uiso 1 1 calc R U . . .
C20 C 0.4884(3) 0.4653(4) 0.1562(4) 0.0658(16) Uani 1 1 d . . . . .
H20A H 0.508768 0.423371 0.202972 0.099 Uiso 1 1 calc R U . . .
H20B H 0.528781 0.485531 0.121534 0.099 Uiso 1 1 calc R U . . .
H20C H 0.449570 0.435087 0.116069 0.099 Uiso 1 1 calc R U . . .
C16 C 0.5180(3) 0.5279(4) 0.3656(4) 0.0675(16) Uani 1 1 d . . . . .
H16A H 0.501086 0.543334 0.423895 0.101 Uiso 1 1 calc R U . . .
H16B H 0.570130 0.547486 0.364075 0.101 Uiso 1 1 calc R U . . .
H16C H 0.514909 0.462827 0.356778 0.101 Uiso 1 1 calc R U . . .
C6 C -0.0004(3) 0.4673(4) 0.2013(4) 0.0709(17) Uani 1 1 d . . . . .
H6A H 0.020810 0.407708 0.192724 0.106 Uiso 1 1 calc R U . . .
H6B H -0.049105 0.472364 0.165162 0.106 Uiso 1 1 calc R U . . .
H6C H -0.007219 0.475850 0.264897 0.106 Uiso 1 1 calc R U . . .
C19 C 0.3906(3) 0.6135(4) 0.0471(3) 0.0775(18) Uani 1 1 d . . . . .
H19A H 0.370955 0.554496 0.027551 0.116 Uiso 1 1 calc R U . . .
H19B H 0.436271 0.626156 0.018473 0.116 Uiso 1 1 calc R U . . .
H19C H 0.352830 0.659530 0.029742 0.116 Uiso 1 1 calc R U . . .
C8 C 0.1378(3) 0.7730(3) 0.1691(4) 0.0761(18) Uani 1 1 d . . . . .
H8A H 0.151645 0.785673 0.232917 0.114 Uiso 1 1 calc R U . . .
H8B H 0.094643 0.810074 0.146872 0.114 Uiso 1 1 calc R U . . .
H8C H 0.180332 0.786940 0.135070 0.114 Uiso 1 1 calc R U . . .
C35 C 0.4144(3) 0.2377(4) 0.3636(4) 0.0645(16) Uani 1 1 d . . . . .
H35 H 0.440218 0.194974 0.331102 0.077 Uiso 1 1 calc R U . . .
C7 C 0.0298(3) 0.6668(4) 0.2898(4) 0.0737(17) Uani 1 1 d . . . . .
H7A H 0.009226 0.618818 0.324760 0.111 Uiso 1 1 calc R U . . .
H7B H -0.010814 0.706812 0.265868 0.111 Uiso 1 1 calc R U . . .
H7C H 0.066943 0.701005 0.328696 0.111 Uiso 1 1 calc R U . . .
C9 C 0.1762(3) 0.6420(4) 0.0038(3) 0.0754(17) Uani 1 1 d . . . . .
H9A H 0.210885 0.691385 0.020525 0.113 Uiso 1 1 calc R U . . .
H9B H 0.140011 0.660679 -0.046372 0.113 Uiso 1 1 calc R U . . .
H9C H 0.204477 0.589937 -0.014367 0.113 Uiso 1 1 calc R U . . .
F4 F 0.3251(3) 0.4814(4) 0.7784(5) 0.202(3) Uani 1 1 d . . . . .
C34 C 0.3876(3) 0.2125(4) 0.4452(5) 0.081(2) Uani 1 1 d . . . . .
H34 H 0.395346 0.152626 0.465755 0.097 Uiso 1 1 calc R U . . .
C27 C 0.0724(3) 0.4089(4) 0.4924(4) 0.090(2) Uani 1 1 d . . . . .
H27 H 0.046420 0.439886 0.535180 0.108 Uiso 1 1 calc R U . . .
C17 C 0.4337(3) 0.7180(4) 0.3849(4) 0.090(2) Uani 1 1 d . . . . .
H17A H 0.390298 0.758355 0.381176 0.135 Uiso 1 1 calc R U . . .
H17B H 0.480025 0.753498 0.390507 0.135 Uiso 1 1 calc R U . . .
H17C H 0.432945 0.679032 0.437562 0.135 Uiso 1 1 calc R U . . .
C25 C 0.1223(4) 0.2679(4) 0.4406(5) 0.096(2) Uani 1 1 d . . . . .
H25 H 0.129739 0.205001 0.446224 0.115 Uiso 1 1 calc R U . . .
C26 C 0.0845(4) 0.3153(5) 0.5021(5) 0.116(3) Uani 1 1 d . . . . .
H26 H 0.066516 0.284582 0.551190 0.139 Uiso 1 1 calc R U . . .
C18 C 0.3557(3) 0.7738(3) 0.1850(5) 0.092(2) Uani 1 1 d . . . . .
H18A H 0.315829 0.764084 0.136045 0.139 Uiso 1 1 calc R U . . .
H18B H 0.392728 0.815879 0.165328 0.139 Uiso 1 1 calc R U . . .
H18C H 0.334059 0.798539 0.237261 0.139 Uiso 1 1 calc R U . . .
F2 F 0.1601(3) 0.4457(5) 0.7146(5) 0.235(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S1 2.2727(12) . ?
Fe1 S2 2.2489(13) . ?
Fe1 N1 2.001(3) . ?
Fe1 C5 2.090(4) . ?
Fe1 C4 2.103(4) . ?
Fe1 C3 2.113(4) . ?
Fe1 C2 2.137(4) . ?
Fe1 C1 2.140(4) . ?
Fe2 S1 2.2419(12) . ?
Fe2 S2 2.2729(12) . ?
Fe2 N2 1.998(3) . ?
Fe2 C15 2.121(4) . ?
Fe2 C14 2.106(5) . ?
Fe2 C11 2.142(4) . ?
Fe2 C13 2.089(4) . ?
Fe2 C12 2.097(4) . ?
S1 C21 1.830(4) . ?
S2 C29 1.829(5) . ?
P1 F5 1.533(4) . ?
P1 F6 1.539(4) . ?
P1 F1 1.550(4) . ?
P1 F3 1.575(4) . ?
P1 F4 1.494(5) . ?
P1 F2 1.501(5) . ?
N2 C31 1.409(5) . ?
N2 C30 1.321(5) . ?
N1 C22 1.323(5) . ?
N1 C23 1.393(5) . ?
N3 H3 0.8600 . ?
N3 C22 1.346(5) . ?
N3 C24 1.364(6) . ?
N4 H4 0.8600 . ?
N4 C30 1.344(5) . ?
N4 C32 1.380(6) . ?
C31 C32 1.385(6) . ?
C31 C36 1.379(6) . ?
C22 C21 1.463(6) . ?
C15 C14 1.422(6) . ?
C15 C11 1.388(6) . ?
C15 C20 1.505(6) . ?
C14 C13 1.406(7) . ?
C14 C19 1.501(6) . ?
C23 C24 1.380(6) . ?
C23 C28 1.385(6) . ?
C30 C29 1.471(6) . ?
C5 C4 1.432(6) . ?
C5 C1 1.406(6) . ?
C5 C10 1.498(6) . ?
C11 C12 1.419(6) . ?
C11 C16 1.498(6) . ?
C4 C3 1.402(6) . ?
C4 C9 1.508(6) . ?
C3 C2 1.429(6) . ?
C3 C8 1.502(6) . ?
C2 C1 1.405(6) . ?
C2 C7 1.501(6) . ?
C1 C6 1.508(6) . ?
C32 C33 1.388(7) . ?
C24 C25 1.373(7) . ?
C13 C12 1.425(7) . ?
C13 C18 1.503(6) . ?
C36 H36 0.9300 . ?
C36 C35 1.365(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C12 C17 1.516(7) . ?
C28 H28 0.9300 . ?
C28 C27 1.370(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.359(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C35 H35 0.9300 . ?
C35 C34 1.379(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C34 H34 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.389(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.362(8) . ?
C26 H26 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
S2 Fe1 S1 94.96(4) . . ?
N1 Fe1 S1 83.74(10) . . ?
N1 Fe1 S2 97.85(11) . . ?
N1 Fe1 C5 104.46(16) . . ?
N1 Fe1 C4 143.94(17) . . ?
N1 Fe1 C3 149.57(17) . . ?
N1 Fe1 C2 110.31(16) . . ?
N1 Fe1 C1 89.27(15) . . ?
C5 Fe1 S1 93.95(13) . . ?
C5 Fe1 S2 156.74(13) . . ?
C5 Fe1 C4 39.92(17) . . ?
C5 Fe1 C3 65.76(17) . . ?
C5 Fe1 C2 65.50(17) . . ?
C5 Fe1 C1 38.79(17) . . ?
C4 Fe1 S1 92.09(13) . . ?
C4 Fe1 S2 118.21(14) . . ?
C4 Fe1 C3 38.84(17) . . ?
C4 Fe1 C2 65.75(18) . . ?
C4 Fe1 C1 65.42(17) . . ?
C3 Fe1 S1 124.34(15) . . ?
C3 Fe1 S2 91.57(13) . . ?
C3 Fe1 C2 39.29(17) . . ?
C3 Fe1 C1 64.81(17) . . ?
C2 Fe1 S1 157.05(13) . . ?
C2 Fe1 S2 100.70(13) . . ?
C2 Fe1 C1 38.35(17) . . ?
C1 Fe1 S1 128.18(14) . . ?
C1 Fe1 S2 136.84(14) . . ?
S1 Fe2 S2 95.15(4) . . ?
N2 Fe2 S1 97.56(10) . . ?
N2 Fe2 S2 84.26(10) . . ?
N2 Fe2 C15 110.45(16) . . ?
N2 Fe2 C14 149.73(17) . . ?
N2 Fe2 C11 90.47(16) . . ?
N2 Fe2 C13 146.48(19) . . ?
N2 Fe2 C12 107.07(18) . . ?
C15 Fe2 S1 99.44(12) . . ?
C15 Fe2 S2 157.52(12) . . ?
C15 Fe2 C11 38.00(16) . . ?
C14 Fe2 S1 88.88(14) . . ?
C14 Fe2 S2 124.76(15) . . ?
C14 Fe2 C15 39.31(17) . . ?
C14 Fe2 C11 65.26(19) . . ?
C11 Fe2 S1 135.53(13) . . ?
C11 Fe2 S2 129.23(13) . . ?
C13 Fe2 S1 115.96(16) . . ?
C13 Fe2 S2 92.66(14) . . ?
C13 Fe2 C15 65.58(18) . . ?
C13 Fe2 C14 39.17(18) . . ?
C13 Fe2 C11 65.86(18) . . ?
C13 Fe2 C12 39.80(19) . . ?
C12 Fe2 S1 154.17(15) . . ?
C12 Fe2 S2 94.95(14) . . ?
C12 Fe2 C15 64.99(18) . . ?
C12 Fe2 C14 65.91(19) . . ?
C12 Fe2 C11 39.11(17) . . ?
Fe2 S1 Fe1 84.97(4) . . ?
C21 S1 Fe1 98.98(14) . . ?
C21 S1 Fe2 116.49(15) . . ?
Fe1 S2 Fe2 84.81(4) . . ?
C29 S2 Fe1 115.78(16) . . ?
C29 S2 Fe2 98.60(15) . . ?
F5 P1 F6 91.2(2) . . ?
F5 P1 F1 91.0(2) . . ?
F5 P1 F3 176.7(3) . . ?
F6 P1 F1 177.6(3) . . ?
F6 P1 F3 88.7(2) . . ?
F1 P1 F3 89.1(2) . . ?
F4 P1 F5 91.6(3) . . ?
F4 P1 F6 88.1(4) . . ?
F4 P1 F1 90.8(3) . . ?
F4 P1 F3 91.6(3) . . ?
F4 P1 F2 178.8(4) . . ?
F2 P1 F5 88.7(3) . . ?
F2 P1 F6 93.1(4) . . ?
F2 P1 F1 88.0(4) . . ?
F2 P1 F3 88.0(3) . . ?
C31 N2 Fe2 135.3(3) . . ?
C30 N2 Fe2 118.9(3) . . ?
C30 N2 C31 105.7(4) . . ?
C22 N1 Fe1 118.6(3) . . ?
C22 N1 C23 105.2(3) . . ?
C23 N1 Fe1 135.8(3) . . ?
C22 N3 H3 126.1 . . ?
C22 N3 C24 107.7(4) . . ?
C24 N3 H3 126.1 . . ?
C30 N4 H4 125.7 . . ?
C30 N4 C32 108.5(4) . . ?
C32 N4 H4 125.7 . . ?
C32 C31 N2 108.7(4) . . ?
C36 C31 N2 130.9(4) . . ?
C36 C31 C32 120.4(4) . . ?
N1 C22 N3 112.0(4) . . ?
N1 C22 C21 122.9(4) . . ?
N3 C22 C21 125.0(4) . . ?
C14 C15 Fe2 69.8(2) . . ?
C14 C15 C20 123.2(4) . . ?
C11 C15 Fe2 71.8(3) . . ?
C11 C15 C14 109.2(4) . . ?
C11 C15 C20 127.1(5) . . ?
C20 C15 Fe2 130.8(3) . . ?
C15 C14 Fe2 70.9(3) . . ?
C15 C14 C19 124.8(5) . . ?
C13 C14 Fe2 69.7(3) . . ?
C13 C14 C15 107.4(4) . . ?
C13 C14 C19 127.3(5) . . ?
C19 C14 Fe2 130.9(3) . . ?
C24 C23 N1 109.0(4) . . ?
C24 C23 C28 119.6(4) . . ?
C28 C23 N1 131.3(4) . . ?
N2 C30 N4 111.6(4) . . ?
N2 C30 C29 122.6(4) . . ?
N4 C30 C29 125.7(4) . . ?
C4 C5 Fe1 70.5(2) . . ?
C4 C5 C10 125.8(5) . . ?
C1 C5 Fe1 72.5(3) . . ?
C1 C5 C4 107.9(4) . . ?
C1 C5 C10 126.2(5) . . ?
C10 C5 Fe1 125.3(3) . . ?
C15 C11 Fe2 70.2(3) . . ?
C15 C11 C12 107.6(4) . . ?
C15 C11 C16 126.7(5) . . ?
C12 C11 Fe2 68.7(3) . . ?
C12 C11 C16 125.5(5) . . ?
C16 C11 Fe2 129.3(3) . . ?
C5 C4 Fe1 69.5(2) . . ?
C5 C4 C9 125.0(5) . . ?
C3 C4 Fe1 70.9(3) . . ?
C3 C4 C5 107.3(4) . . ?
C3 C4 C9 127.3(5) . . ?
C9 C4 Fe1 130.5(3) . . ?
C4 C3 Fe1 70.2(2) . . ?
C4 C3 C2 108.8(4) . . ?
C4 C3 C8 126.6(5) . . ?
C2 C3 Fe1 71.3(2) . . ?
C2 C3 C8 124.0(5) . . ?
C8 C3 Fe1 131.1(3) . . ?
C3 C2 Fe1 69.4(2) . . ?
C3 C2 C7 125.1(4) . . ?
C1 C2 Fe1 70.9(2) . . ?
C1 C2 C3 107.1(4) . . ?
C1 C2 C7 127.3(5) . . ?
C7 C2 Fe1 131.1(3) . . ?
C5 C1 Fe1 68.7(2) . . ?
C5 C1 C6 124.5(5) . . ?
C2 C1 Fe1 70.7(3) . . ?
C2 C1 C5 108.9(4) . . ?
C2 C1 C6 126.5(5) . . ?
C6 C1 Fe1 128.5(3) . . ?
N4 C32 C31 105.4(4) . . ?
N4 C32 C33 132.7(5) . . ?
C31 C32 C33 121.9(5) . . ?
N3 C24 C23 106.1(4) . . ?
N3 C24 C25 131.5(5) . . ?
C25 C24 C23 122.4(5) . . ?
C14 C13 Fe2 71.1(3) . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 C18 125.7(5) . . ?
C12 C13 Fe2 70.4(3) . . ?
C12 C13 C18 126.2(5) . . ?
C18 C13 Fe2 129.6(4) . . ?
C31 C36 H36 121.1 . . ?
C35 C36 C31 117.8(5) . . ?
C35 C36 H36 121.1 . . ?
S1 C21 H21A 109.9 . . ?
S1 C21 H21B 109.9 . . ?
C22 C21 S1 109.0(3) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C11 C12 Fe2 72.2(3) . . ?
C11 C12 C13 108.0(4) . . ?
C11 C12 C17 125.6(5) . . ?
C13 C12 Fe2 69.8(3) . . ?
C13 C12 C17 126.2(5) . . ?
C17 C12 Fe2 127.4(4) . . ?
C23 C28 H28 121.0 . . ?
C27 C28 C23 118.1(5) . . ?
C27 C28 H28 121.0 . . ?
S2 C29 H29A 109.9 . . ?
S2 C29 H29B 109.9 . . ?
C30 C29 S2 108.8(3) . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C32 C33 H33 121.8 . . ?
C34 C33 C32 116.3(5) . . ?
C34 C33 H33 121.8 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C36 C35 H35 119.4 . . ?
C36 C35 C34 121.2(6) . . ?
C34 C35 H35 119.4 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C33 C34 C35 122.4(5) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C28 C27 H27 119.3 . . ?
C28 C27 C26 121.4(6) . . ?
C26 C27 H27 119.3 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.7(5) . . ?
C26 C25 H25 121.1 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.8(6) . . ?
C25 C26 H26 119.6 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S1 C21 C22 -22.2(3) . . . . ?
Fe1 S2 C29 C30 63.5(4) . . . . ?
Fe1 N1 C22 N3 -172.9(3) . . . . ?
Fe1 N1 C22 C21 10.2(5) . . . . ?
Fe1 N1 C23 C24 171.6(3) . . . . ?
Fe1 N1 C23 C28 -10.6(8) . . . . ?
Fe1 C5 C4 C3 -61.3(3) . . . . ?
Fe1 C5 C4 C9 125.7(4) . . . . ?
Fe1 C5 C1 C2 59.4(3) . . . . ?
Fe1 C5 C1 C6 -122.9(4) . . . . ?
Fe1 C4 C3 C2 -61.1(3) . . . . ?
Fe1 C4 C3 C8 127.1(5) . . . . ?
Fe1 C3 C2 C1 -61.3(3) . . . . ?
Fe1 C3 C2 C7 126.4(5) . . . . ?
Fe1 C2 C1 C5 -58.2(3) . . . . ?
Fe1 C2 C1 C6 124.2(5) . . . . ?
Fe2 S1 C21 C22 66.7(3) . . . . ?
Fe2 S2 C29 C30 -24.8(3) . . . . ?
Fe2 N2 C31 C32 -177.2(3) . . . . ?
Fe2 N2 C31 C36 -0.1(7) . . . . ?
Fe2 N2 C30 N4 178.6(3) . . . . ?
Fe2 N2 C30 C29 2.3(6) . . . . ?
Fe2 C15 C14 C13 60.5(3) . . . . ?
Fe2 C15 C14 C19 -127.1(5) . . . . ?
Fe2 C15 C11 C12 -58.7(3) . . . . ?
Fe2 C15 C11 C16 124.8(5) . . . . ?
Fe2 C14 C13 C12 61.2(3) . . . . ?
Fe2 C14 C13 C18 -125.7(5) . . . . ?
Fe2 C11 C12 C13 -61.0(3) . . . . ?
Fe2 C11 C12 C17 123.6(5) . . . . ?
Fe2 C13 C12 C11 62.5(3) . . . . ?
Fe2 C13 C12 C17 -122.2(5) . . . . ?
N2 C31 C32 N4 -1.6(5) . . . . ?
N2 C31 C32 C33 177.0(4) . . . . ?
N2 C31 C36 C35 -174.9(4) . . . . ?
N2 C30 C29 S2 17.8(6) . . . . ?
N1 C22 C21 S1 11.0(5) . . . . ?
N1 C23 C24 N3 0.1(5) . . . . ?
N1 C23 C24 C25 179.0(5) . . . . ?
N1 C23 C28 C27 -177.4(5) . . . . ?
N3 C22 C21 S1 -165.5(4) . . . . ?
N3 C24 C25 C26 177.0(6) . . . . ?
N4 C30 C29 S2 -158.0(4) . . . . ?
N4 C32 C33 C34 176.4(5) . . . . ?
C31 N2 C30 N4 0.2(5) . . . . ?
C31 N2 C30 C29 -176.2(4) . . . . ?
C31 C32 C33 C34 -1.7(8) . . . . ?
C31 C36 C35 C34 -1.3(8) . . . . ?
C22 N1 C23 C24 -0.6(5) . . . . ?
C22 N1 C23 C28 177.1(5) . . . . ?
C22 N3 C24 C23 0.4(5) . . . . ?
C22 N3 C24 C25 -178.3(6) . . . . ?
C15 C14 C13 Fe2 -61.2(3) . . . . ?
C15 C14 C13 C12 0.0(5) . . . . ?
C15 C14 C13 C18 173.1(4) . . . . ?
C15 C11 C12 Fe2 59.6(3) . . . . ?
C15 C11 C12 C13 -1.3(5) . . . . ?
C15 C11 C12 C17 -176.7(4) . . . . ?
C14 C15 C11 Fe2 60.0(3) . . . . ?
C14 C15 C11 C12 1.3(5) . . . . ?
C14 C15 C11 C16 -175.1(4) . . . . ?
C14 C13 C12 Fe2 -61.6(3) . . . . ?
C14 C13 C12 C11 0.8(5) . . . . ?
C14 C13 C12 C17 176.2(4) . . . . ?
C23 N1 C22 N3 0.9(5) . . . . ?
C23 N1 C22 C21 -176.0(4) . . . . ?
C23 C24 C25 C26 -1.5(10) . . . . ?
C23 C28 C27 C26 -0.6(10) . . . . ?
C30 N2 C31 C32 0.9(5) . . . . ?
C30 N2 C31 C36 178.0(5) . . . . ?
C30 N4 C32 C31 1.7(5) . . . . ?
C30 N4 C32 C33 -176.7(5) . . . . ?
C5 C4 C3 Fe1 60.4(3) . . . . ?
C5 C4 C3 C2 -0.8(5) . . . . ?
C5 C4 C3 C8 -172.6(4) . . . . ?
C11 C15 C14 Fe2 -61.3(3) . . . . ?
C11 C15 C14 C13 -0.8(5) . . . . ?
C11 C15 C14 C19 171.6(4) . . . . ?
C4 C5 C1 Fe1 -62.1(3) . . . . ?
C4 C5 C1 C2 -2.6(5) . . . . ?
C4 C5 C1 C6 175.0(4) . . . . ?
C4 C3 C2 Fe1 60.5(3) . . . . ?
C4 C3 C2 C1 -0.8(5) . . . . ?
C4 C3 C2 C7 -173.1(4) . . . . ?
C3 C2 C1 Fe1 60.3(3) . . . . ?
C3 C2 C1 C5 2.1(5) . . . . ?
C3 C2 C1 C6 -175.5(4) . . . . ?
C1 C5 C4 Fe1 63.4(3) . . . . ?
C1 C5 C4 C3 2.1(5) . . . . ?
C1 C5 C4 C9 -170.9(4) . . . . ?
C32 N4 C30 N2 -1.2(5) . . . . ?
C32 N4 C30 C29 175.0(4) . . . . ?
C32 C31 C36 C35 2.0(7) . . . . ?
C32 C33 C34 C35 2.4(9) . . . . ?
C24 N3 C22 N1 -0.9(5) . . . . ?
C24 N3 C22 C21 175.9(4) . . . . ?
C24 C23 C28 C27 0.1(8) . . . . ?
C24 C25 C26 C27 1.1(12) . . . . ?
C36 C31 C32 N4 -179.0(4) . . . . ?
C36 C31 C32 C33 -0.5(7) . . . . ?
C36 C35 C34 C33 -0.9(9) . . . . ?
C28 C23 C24 N3 -177.9(4) . . . . ?
C28 C23 C24 C25 0.9(8) . . . . ?
C28 C27 C26 C25 -0.1(12) . . . . ?
C10 C5 C4 Fe1 -120.0(4) . . . . ?
C10 C5 C4 C3 178.7(4) . . . . ?
C10 C5 C4 C9 5.7(7) . . . . ?
C10 C5 C1 Fe1 121.3(4) . . . . ?
C10 C5 C1 C2 -179.2(4) . . . . ?
C10 C5 C1 C6 -1.6(7) . . . . ?
C20 C15 C14 Fe2 126.3(4) . . . . ?
C20 C15 C14 C13 -173.2(4) . . . . ?
C20 C15 C14 C19 -0.8(7) . . . . ?
C20 C15 C11 Fe2 -127.9(5) . . . . ?
C20 C15 C11 C12 173.4(4) . . . . ?
C20 C15 C11 C16 -3.1(8) . . . . ?
C16 C11 C12 Fe2 -123.9(4) . . . . ?
C16 C11 C12 C13 175.2(4) . . . . ?
C16 C11 C12 C17 -0.2(7) . . . . ?
C19 C14 C13 Fe2 126.6(5) . . . . ?
C19 C14 C13 C12 -172.2(4) . . . . ?
C19 C14 C13 C18 0.9(8) . . . . ?
C8 C3 C2 Fe1 -127.5(5) . . . . ?
C8 C3 C2 C1 171.2(4) . . . . ?
C8 C3 C2 C7 -1.0(7) . . . . ?
C7 C2 C1 Fe1 -127.6(5) . . . . ?
C7 C2 C1 C5 174.2(4) . . . . ?
C7 C2 C1 C6 -3.4(8) . . . . ?
C9 C4 C3 Fe1 -126.9(5) . . . . ?
C9 C4 C3 C2 172.0(4) . . . . ?
C9 C4 C3 C8 0.2(8) . . . . ?
C18 C13 C12 Fe2 125.3(5) . . . . ?
C18 C13 C12 C11 -172.3(4) . . . . ?
C18 C13 C12 C17 3.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2346393'
loop_
_audit_author_name
_audit_author_address
'Kai Di'
;Dalian University Of Technology
China
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_audit_creation_date             2024-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H44 Co2 N4 S2, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H48 Cl4 Co2 F12 N4 P2 S2'
_chemical_formula_weight         1174.52
_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'
Co Co 0.3494 0.9721 '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'
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'
S S 0.1246 0.1234 '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                   11.5804(8)
_cell_length_b                   36.884(3)
_cell_length_c                   12.2830(9)
_cell_angle_alpha                90
_cell_angle_beta                 117.113(3)
_cell_angle_gamma                90
_cell_volume                     4670.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4146
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      33.659
_cell_measurement_theta_min      4.527
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1177 before and 0.0970 after correction.
The Ratio of minimum to maximum transmission is 0.8493.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   33.659
_exptl_transmission_factor_min   4.527
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_av_unetI/netI     0.1309
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44435
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.943
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                4801
_reflns_number_total             8134
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.814
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8134
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.0953
_refine_ls_restrained_S_all      1.046
_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)+(0.0479P)²+35.3672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2050
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 P2-F13 \\sim P2-F12
 with sigma of 0.02
 P2-F16 \\sim P2-F14
 with sigma of 0.02
 P2-F8 \\sim P2-F7
 with sigma of 0.02
 P2-F11 \\sim P2-F10
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
F9 \\sim F14 \\sim F13 \\sim F11 \\sim F16 \\sim F12 \\sim F7 \\sim F15 \\sim
F8 \\sim F10: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
3. Rigid body (RIGU) restrains
 F12, F7, F10, F14, F9, P2, F15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F13, F8, F11, F16, F9, P2, F15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(F12)=Sof(F14)=Sof(F7)=Sof(F10)=1-FVAR(1)
 Sof(F13)=Sof(F16)=Sof(F8)=Sof(F11)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C21(H21A,H21B), C38(H38A,H38B), C37(H37A,H37B)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C28(H28), C34(H34), C33(H33), C36(H36), C35(H35), C26(H26),
 C25(H25), C27(H27)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C8(H8A,H8B,H8C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C9(H9A,H9B,
 H9C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C)
;
_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
Co2 Co 0.45889(10) 0.58594(3) 0.21768(10) 0.0272(3) Uani 1 1 d . . . . .
Co1 Co 0.61068(11) 0.63893(3) 0.10526(11) 0.0301(3) Uani 1 1 d . . . . .
S2 S 0.6153(2) 0.57933(6) 0.1562(2) 0.0302(5) Uani 1 1 d . . . . .
S1 S 0.4285(2) 0.64119(6) 0.1289(2) 0.0312(5) Uani 1 1 d . . . . .
P1 P 1.1509(2) 0.55362(7) 0.5845(2) 0.0378(6) Uani 1 1 d . . . . .
P2 P 0.0763(2) 0.71170(7) -0.0649(3) 0.0506(8) Uani 1 1 d D . . . .
Cl3 Cl 1.1663(3) 0.46988(8) 0.2444(3) 0.0741(9) Uani 1 1 d . . . . .
Cl4 Cl 0.9711(3) 0.52526(9) 0.1189(3) 0.0741(9) Uani 1 1 d . . . . .
Cl2 Cl 0.0929(4) 0.76163(11) 0.2745(4) 0.1097(14) Uani 1 1 d . . . . .
Cl1 Cl 0.2728(6) 0.70475(11) 0.4073(5) 0.139(2) Uani 1 1 d . . . . .
F2 F 1.1961(5) 0.52036(15) 0.5291(5) 0.0481(14) Uani 1 1 d . . . . .
F1 F 1.1048(5) 0.58711(16) 0.6390(5) 0.0553(16) Uani 1 1 d . . . . .
F5 F 1.0067(5) 0.53889(16) 0.5254(6) 0.0661(18) Uani 1 1 d . . . . .
F4 F 1.1826(7) 0.5301(2) 0.7025(5) 0.084(2) Uani 1 1 d . . . . .
F6 F 1.1110(7) 0.57561(17) 0.4611(6) 0.082(2) Uani 1 1 d . . . . .
N1 N 0.6957(7) 0.66029(19) 0.2691(7) 0.0358(18) Uani 1 1 d . . . . .
N3 N 0.6910(8) 0.6943(2) 0.4159(7) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.660526 0.707375 0.457043 0.053 Uiso 1 1 calc R U . . .
N2 N 0.6026(6) 0.5969(2) 0.3761(7) 0.0375(19) Uani 1 1 d . . . . .
N4 N 0.8118(7) 0.5957(2) 0.5137(7) 0.0371(19) Uani 1 1 d . . . . .
H4 H 0.895386 0.590948 0.546589 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3723(7) 0.5527(2) 0.2995(8) 0.027(2) Uani 1 1 d . . . . .
F3 F 1.2923(6) 0.5688(2) 0.6412(8) 0.106(3) Uani 1 1 d . . . . .
C22 C 0.6199(9) 0.6780(2) 0.3075(9) 0.039(2) Uani 1 1 d . . . . .
F9 F 0.1006(9) 0.67751(18) -0.1249(6) 0.101(3) Uani 1 1 d . . . . .
C15 C 0.2823(7) 0.5791(2) 0.2241(8) 0.0260(19) Uani 1 1 d . . . . .
C14 C 0.2648(8) 0.5733(2) 0.1020(8) 0.033(2) Uani 1 1 d . . . . .
C12 C 0.4183(8) 0.5322(2) 0.2266(8) 0.029(2) Uani 1 1 d . . . . .
C3 C 0.6109(9) 0.6247(3) -0.0579(8) 0.039(2) Uani 1 1 d . . . . .
C13 C 0.3457(7) 0.5445(2) 0.1026(8) 0.031(2) Uani 1 1 d . . . . .
C28 C 0.9387(8) 0.6512(2) 0.3695(9) 0.042(2) Uani 1 1 d . . . . .
H28 H 0.941006 0.636424 0.307171 0.051 Uiso 1 1 calc R U . . .
C23 C 0.8225(8) 0.6657(2) 0.3596(9) 0.037(2) Uani 1 1 d . . . . .
C30 C 0.7228(9) 0.5870(2) 0.4002(8) 0.034(2) Uani 1 1 d . . . . .
C31 C 0.6176(8) 0.6143(3) 0.4843(8) 0.034(2) Uani 1 1 d . . . . .
C24 C 0.8202(10) 0.6870(2) 0.4512(10) 0.045(3) Uani 1 1 d . . . . .
C29 C 0.7505(8) 0.5694(3) 0.3052(7) 0.034(2) Uani 1 1 d . . . . .
H29A H 0.759592 0.542834 0.318632 0.041 Uiso 1 1 calc R U . . .
H29B H 0.832287 0.578934 0.309445 0.041 Uiso 1 1 calc R U . . .
C34 C 0.7040(9) 0.6494(3) 0.7051(9) 0.046(3) Uani 1 1 d . . . . .
H34 H 0.732375 0.662309 0.779827 0.055 Uiso 1 1 calc R U . . .
C1 C 0.6972(9) 0.6776(2) 0.0408(8) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.5075(9) 0.6486(3) -0.0803(9) 0.044(3) Uani 1 1 d . . . . .
C16 C 0.4140(8) 0.5458(3) 0.4323(8) 0.038(2) Uani 1 1 d . . . . .
H16A H 0.508766 0.544151 0.476110 0.057 Uiso 1 1 calc R U . . .
H16B H 0.375842 0.523033 0.441591 0.057 Uiso 1 1 calc R U . . .
H16C H 0.384523 0.565799 0.466066 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4789(8) 0.6774(2) 0.2423(9) 0.041(2) Uani 1 1 d . . . . .
H21A H 0.445886 0.700941 0.201443 0.049 Uiso 1 1 calc R U . . .
H21B H 0.442963 0.673053 0.300479 0.049 Uiso 1 1 calc R U . . .
C33 C 0.7944(9) 0.6312(3) 0.6829(9) 0.048(3) Uani 1 1 d . . . . .
H33 H 0.883485 0.630498 0.740734 0.058 Uiso 1 1 calc R U . . .
F15 F 0.0536(9) 0.7476(2) -0.0112(9) 0.132(3) Uani 1 1 d . U . . .
C20 C 0.2054(8) 0.6047(2) 0.2580(9) 0.042(2) Uani 1 1 d . . . . .
H20A H 0.245708 0.607275 0.347156 0.062 Uiso 1 1 calc R U . . .
H20B H 0.116837 0.595474 0.228353 0.062 Uiso 1 1 calc R U . . .
H20C H 0.202794 0.628431 0.220817 0.062 Uiso 1 1 calc R U . . .
C8 C 0.5994(11) 0.5877(3) -0.1147(9) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.668188 0.571927 -0.057249 0.083 Uiso 1 1 calc R U . . .
H8B H 0.608065 0.590061 -0.190153 0.083 Uiso 1 1 calc R U . . .
H8C H 0.514610 0.577262 -0.133628 0.083 Uiso 1 1 calc R U . . .
F13 F 0.0241(13) 0.7371(3) -0.1739(10) 0.087(4) Uani 0.671(9) 1 d D U P A 1
C18 C 0.3517(10) 0.5284(3) -0.0068(9) 0.049(3) Uani 1 1 d . . . . .
H18A H 0.317282 0.545846 -0.074395 0.073 Uiso 1 1 calc R U . . .
H18B H 0.299751 0.506177 -0.031243 0.073 Uiso 1 1 calc R U . . .
H18C H 0.441996 0.522721 0.013826 0.073 Uiso 1 1 calc R U . . .
C36 C 0.5275(9) 0.6327(3) 0.5098(9) 0.048(3) Uani 1 1 d . . . . .
H36 H 0.438428 0.633561 0.451805 0.057 Uiso 1 1 calc R U . . .
C32 C 0.7472(9) 0.6138(3) 0.5702(9) 0.037(2) Uani 1 1 d . . . . .
C19 C 0.1669(8) 0.5922(3) -0.0093(8) 0.042(2) Uani 1 1 d . . . . .
H19A H 0.160069 0.617604 0.010232 0.063 Uiso 1 1 calc R U . . .
H19B H 0.082400 0.580330 -0.037218 0.063 Uiso 1 1 calc R U . . .
H19C H 0.193895 0.590990 -0.074140 0.063 Uiso 1 1 calc R U . . .
C2 C 0.7289(8) 0.6422(3) 0.0182(8) 0.043(3) Uani 1 1 d . . . . .
F16 F 0.2191(10) 0.7266(3) 0.0005(14) 0.104(5) Uani 0.671(9) 1 d D U P A 1
C35 C 0.5722(10) 0.6497(3) 0.6226(9) 0.050(3) Uani 1 1 d . . . . .
H35 H 0.512600 0.661709 0.643747 0.060 Uiso 1 1 calc R U . . .
C7 C 0.8625(9) 0.6268(3) 0.0537(9) 0.054(3) Uani 1 1 d . . . . .
H7A H 0.928087 0.641845 0.117827 0.081 Uiso 1 1 calc R U . . .
H7B H 0.878672 0.626527 -0.018034 0.081 Uiso 1 1 calc R U . . .
H7C H 0.867296 0.602001 0.084130 0.081 Uiso 1 1 calc R U . . .
C5 C 0.5604(10) 0.6814(3) -0.0181(10) 0.053(3) Uani 1 1 d . . . . .
C17 C 0.5074(9) 0.5008(2) 0.2682(9) 0.043(2) Uani 1 1 d . . . . .
H17A H 0.540498 0.496025 0.208978 0.064 Uiso 1 1 calc R U . . .
H17B H 0.460866 0.479473 0.274955 0.064 Uiso 1 1 calc R U . . .
H17C H 0.580147 0.506265 0.348172 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3673(9) 0.6413(4) -0.1635(9) 0.064(3) Uani 1 1 d . . . . .
H9A H 0.348709 0.615588 -0.159098 0.097 Uiso 1 1 calc R U . . .
H9B H 0.348080 0.647478 -0.247714 0.097 Uiso 1 1 calc R U . . .
H9C H 0.313384 0.656104 -0.138298 0.097 Uiso 1 1 calc R U . . .
C26 C 1.0466(10) 0.6816(3) 0.5676(11) 0.064(3) Uani 1 1 d . . . . .
H26 H 1.125332 0.686768 0.638501 0.077 Uiso 1 1 calc R U . . .
C25 C 0.9328(10) 0.6957(3) 0.5585(10) 0.056(3) Uani 1 1 d . . . . .
H25 H 0.930450 0.710375 0.620977 0.068 Uiso 1 1 calc R U . . .
C27 C 1.0507(10) 0.6597(3) 0.4757(10) 0.055(3) Uani 1 1 d . . . . .
H27 H 1.131788 0.650501 0.486330 0.066 Uiso 1 1 calc R U . . .
C6 C 0.7932(12) 0.7070(3) 0.1096(11) 0.070(4) Uani 1 1 d . . . . .
H6A H 0.753577 0.724142 0.143791 0.105 Uiso 1 1 calc R U . . .
H6B H 0.818093 0.719923 0.053686 0.105 Uiso 1 1 calc R U . . .
H6C H 0.870437 0.696210 0.176052 0.105 Uiso 1 1 calc R U . . .
F8 F 0.1238(13) 0.6864(3) 0.0598(9) 0.078(3) Uani 0.671(9) 1 d D U P A 1
C38 C 1.0582(11) 0.5022(4) 0.2514(10) 0.078(4) Uani 1 1 d . . . . .
H38A H 0.997026 0.489690 0.274723 0.094 Uiso 1 1 calc R U . . .
H38B H 1.108176 0.519808 0.316775 0.094 Uiso 1 1 calc R U . . .
C10 C 0.4855(13) 0.7154(3) -0.0186(13) 0.086(4) Uani 1 1 d . . . . .
H10A H 0.400346 0.708563 -0.026407 0.129 Uiso 1 1 calc R U . . .
H10B H 0.474168 0.730851 -0.087734 0.129 Uiso 1 1 calc R U . . .
H10C H 0.533976 0.728735 0.058029 0.129 Uiso 1 1 calc R U . . .
F11 F -0.0620(10) 0.6961(4) -0.1031(17) 0.111(4) Uani 0.671(9) 1 d D U P A 1
C37 C 0.2241(12) 0.7362(4) 0.2923(12) 0.097(5) Uani 1 1 d . . . . .
H37A H 0.202690 0.723453 0.214418 0.116 Uiso 1 1 calc R U . . .
H37B H 0.297618 0.752697 0.308668 0.116 Uiso 1 1 calc R U . . .
F12 F -0.0616(17) 0.7133(8) -0.1828(19) 0.084(6) Uani 0.329(9) 1 d D U P A 2
F14 F 0.123(2) 0.7308(5) -0.1626(17) 0.061(4) Uani 0.329(9) 1 d D U P A 2
F7 F 0.2239(19) 0.7092(8) 0.031(2) 0.089(6) Uani 0.329(9) 1 d D U P A 2
F10 F 0.008(3) 0.7003(7) 0.004(2) 0.084(5) Uani 0.329(9) 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
Co2 S2 2.271(2) . ?
Co2 S1 2.262(2) . ?
Co2 N2 1.941(7) . ?
Co2 C11 2.107(8) . ?
Co2 C15 2.098(7) . ?
Co2 C14 2.092(8) . ?
Co2 C12 2.053(8) . ?
Co2 C13 2.089(8) . ?
Co1 S2 2.280(2) . ?
Co1 S1 2.259(2) . ?
Co1 N1 1.958(7) . ?
Co1 C3 2.073(9) . ?
Co1 C1 2.095(9) . ?
Co1 C4 2.066(10) . ?
Co1 C2 2.090(9) . ?
Co1 C5 2.070(9) . ?
S2 C29 1.823(9) . ?
S1 C21 1.822(9) . ?
P1 F2 1.602(6) . ?
P1 F1 1.608(6) . ?
P1 F5 1.584(6) . ?
P1 F4 1.582(6) . ?
P1 F6 1.590(6) . ?
P1 F3 1.561(6) . ?
P2 F9 1.549(7) . ?
P2 F15 1.556(7) . ?
P2 F13 1.515(9) . ?
P2 F16 1.572(10) . ?
P2 F8 1.659(10) . ?
P2 F11 1.559(10) . ?
P2 F12 1.594(16) . ?
P2 F14 1.683(14) . ?
P2 F7 1.576(18) . ?
P2 F10 1.457(15) . ?
Cl3 C38 1.757(12) . ?
Cl4 C38 1.702(11) . ?
Cl2 C37 1.713(13) . ?
Cl1 C37 1.713(14) . ?
N1 C22 1.341(11) . ?
N1 C23 1.395(10) . ?
N3 H3 0.8800 . ?
N3 C22 1.346(11) . ?
N3 C24 1.381(12) . ?
N2 C30 1.335(10) . ?
N2 C31 1.414(11) . ?
N4 H4 0.8800 . ?
N4 C30 1.342(10) . ?
N4 C32 1.400(11) . ?
C11 C15 1.419(11) . ?
C11 C12 1.447(11) . ?
C11 C16 1.496(11) . ?
C22 C21 1.455(12) . ?
C15 C14 1.434(12) . ?
C15 C20 1.483(11) . ?
C14 C13 1.416(12) . ?
C14 C19 1.492(12) . ?
C12 C13 1.437(11) . ?
C12 C17 1.477(11) . ?
C3 C4 1.409(12) . ?
C3 C8 1.509(13) . ?
C3 C2 1.413(13) . ?
C13 C18 1.498(12) . ?
C28 H28 0.9500 . ?
C28 C23 1.400(12) . ?
C28 C27 1.393(13) . ?
C23 C24 1.383(13) . ?
C30 C29 1.492(11) . ?
C31 C36 1.395(12) . ?
C31 C32 1.386(12) . ?
C24 C25 1.405(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C34 H34 0.9500 . ?
C34 C33 1.371(13) . ?
C34 C35 1.396(13) . ?
C1 C2 1.417(13) . ?
C1 C5 1.416(13) . ?
C1 C6 1.508(13) . ?
C4 C5 1.413(14) . ?
C4 C9 1.497(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C32 1.391(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.389(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C2 C7 1.515(12) . ?
C35 H35 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 C10 1.524(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.373(15) . ?
C26 C27 1.405(15) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 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
S1 Co2 S2 84.78(8) . . ?
N2 Co2 S2 84.6(2) . . ?
N2 Co2 S1 99.8(2) . . ?
N2 Co2 C11 91.1(3) . . ?
N2 Co2 C15 113.1(3) . . ?
N2 Co2 C14 153.1(3) . . ?
N2 Co2 C12 105.1(3) . . ?
N2 Co2 C13 144.8(3) . . ?
C11 Co2 S2 136.1(2) . . ?
C11 Co2 S1 138.7(2) . . ?
C15 Co2 S2 159.8(2) . . ?
C15 Co2 S1 100.8(2) . . ?
C15 Co2 C11 39.4(3) . . ?
C14 Co2 S2 121.6(3) . . ?
C14 Co2 S1 89.4(2) . . ?
C14 Co2 C11 66.2(3) . . ?
C14 Co2 C15 40.0(3) . . ?
C12 Co2 S2 98.7(2) . . ?
C12 Co2 S1 155.1(3) . . ?
C12 Co2 C11 40.7(3) . . ?
C12 Co2 C15 68.3(3) . . ?
C12 Co2 C14 67.7(3) . . ?
C12 Co2 C13 40.6(3) . . ?
C13 Co2 S2 92.6(2) . . ?
C13 Co2 S1 114.9(2) . . ?
C13 Co2 C11 66.9(3) . . ?
C13 Co2 C15 67.4(3) . . ?
C13 Co2 C14 39.6(3) . . ?
S1 Co1 S2 84.65(8) . . ?
N1 Co1 S2 99.7(2) . . ?
N1 Co1 S1 85.1(2) . . ?
N1 Co1 C3 150.9(3) . . ?
N1 Co1 C1 90.7(3) . . ?
N1 Co1 C4 146.3(4) . . ?
N1 Co1 C2 111.3(3) . . ?
N1 Co1 C5 106.9(4) . . ?
C3 Co1 S2 90.6(3) . . ?
C3 Co1 S1 123.1(3) . . ?
C3 Co1 C1 66.2(4) . . ?
C3 Co1 C2 39.7(3) . . ?
C1 Co1 S2 143.6(3) . . ?
C1 Co1 S1 131.2(3) . . ?
C4 Co1 S2 113.5(3) . . ?
C4 Co1 S1 91.8(2) . . ?
C4 Co1 C3 39.8(3) . . ?
C4 Co1 C1 66.5(4) . . ?
C4 Co1 C2 67.0(3) . . ?
C4 Co1 C5 40.0(4) . . ?
C2 Co1 S2 104.9(3) . . ?
C2 Co1 S1 158.7(3) . . ?
C2 Co1 C1 39.6(4) . . ?
C5 Co1 S2 153.4(3) . . ?
C5 Co1 S1 95.7(3) . . ?
C5 Co1 C3 66.9(4) . . ?
C5 Co1 C1 39.8(4) . . ?
C5 Co1 C2 67.2(4) . . ?
Co2 S2 Co1 93.73(8) . . ?
C29 S2 Co2 97.9(3) . . ?
C29 S2 Co1 111.8(3) . . ?
Co1 S1 Co2 94.56(9) . . ?
C21 S1 Co2 111.5(3) . . ?
C21 S1 Co1 97.6(3) . . ?
F2 P1 F1 179.6(4) . . ?
F5 P1 F2 91.3(3) . . ?
F5 P1 F1 88.5(3) . . ?
F5 P1 F6 87.2(4) . . ?
F4 P1 F2 89.2(3) . . ?
F4 P1 F1 91.2(3) . . ?
F4 P1 F5 89.3(4) . . ?
F4 P1 F6 176.2(4) . . ?
F6 P1 F2 89.8(3) . . ?
F6 P1 F1 89.8(3) . . ?
F3 P1 F2 89.1(3) . . ?
F3 P1 F1 91.1(3) . . ?
F3 P1 F5 179.0(5) . . ?
F3 P1 F4 91.7(5) . . ?
F3 P1 F6 91.9(5) . . ?
F9 P2 F15 176.0(5) . . ?
F9 P2 F16 98.7(7) . . ?
F9 P2 F8 85.7(4) . . ?
F9 P2 F11 86.5(7) . . ?
F9 P2 F12 85.5(9) . . ?
F9 P2 F14 79.2(7) . . ?
F9 P2 F7 86.4(11) . . ?
F15 P2 F16 80.0(7) . . ?
F15 P2 F8 97.8(5) . . ?
F15 P2 F11 95.4(7) . . ?
F15 P2 F12 93.5(9) . . ?
F15 P2 F14 96.8(8) . . ?
F15 P2 F7 93.9(11) . . ?
F13 P2 F9 99.7(6) . . ?
F13 P2 F15 76.8(6) . . ?
F13 P2 F16 97.9(7) . . ?
F13 P2 F8 173.8(7) . . ?
F13 P2 F11 91.2(7) . . ?
F16 P2 F8 84.0(6) . . ?
F11 P2 F16 168.5(9) . . ?
F11 P2 F8 86.1(7) . . ?
F12 P2 F14 81.5(13) . . ?
F7 P2 F12 167.8(14) . . ?
F7 P2 F14 87.9(13) . . ?
F10 P2 F9 107.8(11) . . ?
F10 P2 F15 76.0(11) . . ?
F10 P2 F12 87.5(15) . . ?
F10 P2 F14 166.5(15) . . ?
F10 P2 F7 103.8(16) . . ?
C22 N1 Co1 117.1(6) . . ?
C22 N1 C23 105.6(7) . . ?
C23 N1 Co1 136.9(6) . . ?
C22 N3 H3 126.0 . . ?
C22 N3 C24 108.1(8) . . ?
C24 N3 H3 126.0 . . ?
C30 N2 Co2 119.8(6) . . ?
C30 N2 C31 104.3(7) . . ?
C31 N2 Co2 135.9(6) . . ?
C30 N4 H4 126.3 . . ?
C30 N4 C32 107.4(7) . . ?
C32 N4 H4 126.3 . . ?
C15 C11 Co2 69.9(4) . . ?
C15 C11 C12 108.8(7) . . ?
C15 C11 C16 127.1(7) . . ?
C12 C11 Co2 67.7(4) . . ?
C12 C11 C16 124.1(7) . . ?
C16 C11 Co2 129.1(6) . . ?
N1 C22 N3 111.3(8) . . ?
N1 C22 C21 123.2(8) . . ?
N3 C22 C21 125.4(8) . . ?
C11 C15 Co2 70.6(4) . . ?
C11 C15 C14 107.1(7) . . ?
C11 C15 C20 127.7(8) . . ?
C14 C15 Co2 69.8(4) . . ?
C14 C15 C20 124.8(8) . . ?
C20 C15 Co2 130.8(6) . . ?
C15 C14 Co2 70.2(5) . . ?
C15 C14 C19 125.2(8) . . ?
C13 C14 Co2 70.1(5) . . ?
C13 C14 C15 109.1(7) . . ?
C13 C14 C19 125.4(8) . . ?
C19 C14 Co2 130.7(6) . . ?
C11 C12 Co2 71.7(5) . . ?
C11 C12 C17 126.2(8) . . ?
C13 C12 Co2 71.1(5) . . ?
C13 C12 C11 106.8(7) . . ?
C13 C12 C17 126.4(8) . . ?
C17 C12 Co2 129.3(6) . . ?
C4 C3 Co1 69.8(6) . . ?
C4 C3 C8 125.9(9) . . ?
C4 C3 C2 108.8(9) . . ?
C8 C3 Co1 129.6(6) . . ?
C2 C3 Co1 70.8(5) . . ?
C2 C3 C8 125.0(9) . . ?
C14 C13 Co2 70.3(5) . . ?
C14 C13 C12 108.0(8) . . ?
C14 C13 C18 126.4(8) . . ?
C12 C13 Co2 68.4(5) . . ?
C12 C13 C18 125.5(8) . . ?
C18 C13 Co2 128.7(6) . . ?
C23 C28 H28 121.9 . . ?
C27 C28 H28 121.9 . . ?
C27 C28 C23 116.3(9) . . ?
N1 C23 C28 129.5(9) . . ?
C24 C23 N1 109.0(8) . . ?
C24 C23 C28 121.4(9) . . ?
N2 C30 N4 113.2(8) . . ?
N2 C30 C29 121.3(8) . . ?
N4 C30 C29 125.5(8) . . ?
C36 C31 N2 130.4(8) . . ?
C32 C31 N2 109.7(8) . . ?
C32 C31 C36 119.8(9) . . ?
N3 C24 C23 106.0(9) . . ?
N3 C24 C25 131.3(10) . . ?
C23 C24 C25 122.6(10) . . ?
S2 C29 H29A 110.2 . . ?
S2 C29 H29B 110.2 . . ?
C30 C29 S2 107.8(6) . . ?
C30 C29 H29A 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C33 C34 H34 118.6 . . ?
C33 C34 C35 122.8(9) . . ?
C35 C34 H34 118.6 . . ?
C2 C1 Co1 70.0(5) . . ?
C2 C1 C6 125.6(9) . . ?
C5 C1 Co1 69.2(5) . . ?
C5 C1 C2 108.7(8) . . ?
C5 C1 C6 125.7(9) . . ?
C6 C1 Co1 129.5(7) . . ?
C3 C4 Co1 70.4(5) . . ?
C3 C4 C5 108.1(8) . . ?
C3 C4 C9 125.6(10) . . ?
C5 C4 Co1 70.2(6) . . ?
C5 C4 C9 126.2(9) . . ?
C9 C4 Co1 128.6(7) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S1 C21 H21A 109.9 . . ?
S1 C21 H21B 109.9 . . ?
C22 C21 S1 108.8(6) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C34 C33 H33 122.1 . . ?
C34 C33 C32 115.8(9) . . ?
C32 C33 H33 122.1 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C31 C36 H36 121.1 . . ?
C35 C36 C31 117.8(9) . . ?
C35 C36 H36 121.1 . . ?
C31 C32 N4 105.4(8) . . ?
C31 C32 C33 123.3(9) . . ?
C33 C32 N4 131.0(8) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C2 Co1 69.5(5) . . ?
C3 C2 C1 107.0(8) . . ?
C3 C2 C7 124.8(10) . . ?
C1 C2 Co1 70.4(5) . . ?
C1 C2 C7 127.8(9) . . ?
C7 C2 Co1 130.7(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(9) . . ?
C36 C35 H35 119.8 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C5 Co1 71.1(5) . . ?
C1 C5 C10 125.8(11) . . ?
C4 C5 Co1 69.9(5) . . ?
C4 C5 C1 107.5(8) . . ?
C4 C5 C10 126.7(10) . . ?
C10 C5 Co1 126.6(8) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.3(10) . . ?
C27 C26 H26 118.8 . . ?
C24 C25 H25 122.1 . . ?
C26 C25 C24 115.9(11) . . ?
C26 C25 H25 122.1 . . ?
C28 C27 C26 121.6(10) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Cl3 C38 H38A 108.6 . . ?
Cl3 C38 H38B 108.6 . . ?
Cl4 C38 Cl3 114.7(7) . . ?
Cl4 C38 H38A 108.6 . . ?
Cl4 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Cl2 C37 H37A 108.6 . . ?
Cl2 C37 H37B 108.6 . . ?
Cl1 C37 Cl2 114.6(7) . . ?
Cl1 C37 H37A 108.6 . . ?
Cl1 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?

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
Co2 S2 C29 C30 -27.5(6) . . . . ?
Co2 S1 C21 C22 73.1(7) . . . . ?
Co2 N2 C30 N4 -178.9(6) . . . . ?
Co2 N2 C30 C29 3.4(11) . . . . ?
Co2 N2 C31 C36 -5.5(16) . . . . ?
Co2 N2 C31 C32 179.7(7) . . . . ?
Co2 C11 C15 C14 60.6(5) . . . . ?
Co2 C11 C15 C20 -127.1(8) . . . . ?
Co2 C11 C12 C13 -62.8(5) . . . . ?
Co2 C11 C12 C17 125.7(9) . . . . ?
Co2 C15 C14 C13 59.5(6) . . . . ?
Co2 C15 C14 C19 -126.4(8) . . . . ?
Co2 C14 C13 C12 58.1(5) . . . . ?
Co2 C14 C13 C18 -124.1(8) . . . . ?
Co2 C12 C13 C14 -59.3(6) . . . . ?
Co2 C12 C13 C18 122.9(8) . . . . ?
Co1 S2 C29 C30 69.8(6) . . . . ?
Co1 S1 C21 C22 -24.9(7) . . . . ?
Co1 N1 C22 N3 -174.1(6) . . . . ?
Co1 N1 C22 C21 9.6(12) . . . . ?
Co1 N1 C23 C28 -12.0(16) . . . . ?
Co1 N1 C23 C24 172.2(7) . . . . ?
Co1 C3 C4 C5 60.3(7) . . . . ?
Co1 C3 C4 C9 -124.1(9) . . . . ?
Co1 C3 C2 C1 -60.7(6) . . . . ?
Co1 C3 C2 C7 126.0(9) . . . . ?
Co1 C1 C2 C3 60.2(6) . . . . ?
Co1 C1 C2 C7 -126.9(9) . . . . ?
Co1 C1 C5 C4 -60.7(7) . . . . ?
Co1 C1 C5 C10 122.0(11) . . . . ?
Co1 C4 C5 C1 61.5(7) . . . . ?
Co1 C4 C5 C10 -121.2(10) . . . . ?
N1 C22 C21 S1 13.6(12) . . . . ?
N1 C23 C24 N3 0.3(10) . . . . ?
N1 C23 C24 C25 176.6(9) . . . . ?
N3 C22 C21 S1 -162.2(8) . . . . ?
N3 C24 C25 C26 175.1(10) . . . . ?
N2 C30 C29 S2 19.4(10) . . . . ?
N2 C31 C36 C35 -175.1(9) . . . . ?
N2 C31 C32 N4 -0.3(10) . . . . ?
N2 C31 C32 C33 175.1(9) . . . . ?
N4 C30 C29 S2 -158.0(7) . . . . ?
C11 C15 C14 Co2 -61.1(5) . . . . ?
C11 C15 C14 C13 -1.6(9) . . . . ?
C11 C15 C14 C19 172.4(8) . . . . ?
C11 C12 C13 Co2 63.2(5) . . . . ?
C11 C12 C13 C14 3.9(9) . . . . ?
C11 C12 C13 C18 -173.9(8) . . . . ?
C22 N1 C23 C28 175.4(10) . . . . ?
C22 N1 C23 C24 -0.4(10) . . . . ?
C22 N3 C24 C23 -0.2(10) . . . . ?
C22 N3 C24 C25 -176.0(10) . . . . ?
C15 C11 C12 Co2 57.8(5) . . . . ?
C15 C11 C12 C13 -5.0(9) . . . . ?
C15 C11 C12 C17 -176.4(8) . . . . ?
C15 C14 C13 Co2 -59.6(6) . . . . ?
C15 C14 C13 C12 -1.5(9) . . . . ?
C15 C14 C13 C18 176.3(8) . . . . ?
C12 C11 C15 Co2 -56.5(5) . . . . ?
C12 C11 C15 C14 4.1(9) . . . . ?
C12 C11 C15 C20 176.4(8) . . . . ?
C3 C4 C5 Co1 -60.4(6) . . . . ?
C3 C4 C5 C1 1.0(11) . . . . ?
C3 C4 C5 C10 178.3(10) . . . . ?
C28 C23 C24 N3 -175.8(8) . . . . ?
C28 C23 C24 C25 0.4(15) . . . . ?
C23 N1 C22 N3 0.3(10) . . . . ?
C23 N1 C22 C21 -176.1(9) . . . . ?
C23 C28 C27 C26 0.1(15) . . . . ?
C23 C24 C25 C26 -0.1(15) . . . . ?
C30 N2 C31 C36 174.3(10) . . . . ?
C30 N2 C31 C32 -0.6(10) . . . . ?
C30 N4 C32 C31 1.1(10) . . . . ?
C30 N4 C32 C33 -173.8(10) . . . . ?
C31 N2 C30 N4 1.3(10) . . . . ?
C31 N2 C30 C29 -176.4(8) . . . . ?
C31 C36 C35 C34 2.4(15) . . . . ?
C24 N3 C22 N1 -0.1(11) . . . . ?
C24 N3 C22 C21 176.2(9) . . . . ?
C34 C33 C32 N4 173.9(9) . . . . ?
C34 C33 C32 C31 -0.2(14) . . . . ?
C4 C3 C2 Co1 59.7(6) . . . . ?
C4 C3 C2 C1 -1.0(10) . . . . ?
C4 C3 C2 C7 -174.2(8) . . . . ?
C16 C11 C15 Co2 124.5(8) . . . . ?
C16 C11 C15 C14 -175.0(8) . . . . ?
C16 C11 C15 C20 -2.7(13) . . . . ?
C16 C11 C12 Co2 -123.1(8) . . . . ?
C16 C11 C12 C13 174.1(7) . . . . ?
C16 C11 C12 C17 2.7(13) . . . . ?
C33 C34 C35 C36 -3.2(16) . . . . ?
C20 C15 C14 Co2 126.3(8) . . . . ?
C20 C15 C14 C13 -174.2(7) . . . . ?
C20 C15 C14 C19 -0.1(13) . . . . ?
C8 C3 C4 Co1 124.9(9) . . . . ?
C8 C3 C4 C5 -174.8(9) . . . . ?
C8 C3 C4 C9 0.9(15) . . . . ?
C8 C3 C2 Co1 -125.5(9) . . . . ?
C8 C3 C2 C1 173.8(8) . . . . ?
C8 C3 C2 C7 0.6(14) . . . . ?
C36 C31 C32 N4 -175.8(8) . . . . ?
C36 C31 C32 C33 -0.4(15) . . . . ?
C32 N4 C30 N2 -1.6(10) . . . . ?
C32 N4 C30 C29 176.1(8) . . . . ?
C32 C31 C36 C35 -0.7(14) . . . . ?
C19 C14 C13 Co2 126.4(8) . . . . ?
C19 C14 C13 C12 -175.5(8) . . . . ?
C19 C14 C13 C18 2.3(13) . . . . ?
C2 C3 C4 Co1 -60.4(6) . . . . ?
C2 C3 C4 C5 0.0(11) . . . . ?
C2 C3 C4 C9 175.6(9) . . . . ?
C2 C1 C5 Co1 59.0(6) . . . . ?
C2 C1 C5 C4 -1.7(11) . . . . ?
C2 C1 C5 C10 -179.0(9) . . . . ?
C35 C34 C33 C32 2.0(15) . . . . ?
C5 C1 C2 Co1 -58.5(7) . . . . ?
C5 C1 C2 C3 1.7(10) . . . . ?
C5 C1 C2 C7 174.6(9) . . . . ?
C17 C12 C13 Co2 -125.3(9) . . . . ?
C17 C12 C13 C14 175.4(8) . . . . ?
C17 C12 C13 C18 -2.5(14) . . . . ?
C9 C4 C5 Co1 124.0(10) . . . . ?
C9 C4 C5 C1 -174.5(9) . . . . ?
C9 C4 C5 C10 2.8(16) . . . . ?
C25 C26 C27 C28 0.2(17) . . . . ?
C27 C28 C23 N1 -175.7(9) . . . . ?
C27 C28 C23 C24 -0.4(14) . . . . ?
C27 C26 C25 C24 -0.2(16) . . . . ?
C6 C1 C2 Co1 124.9(10) . . . . ?
C6 C1 C2 C3 -174.9(9) . . . . ?
C6 C1 C2 C7 -2.0(15) . . . . ?
C6 C1 C5 Co1 -124.4(10) . . . . ?
C6 C1 C5 C4 174.9(9) . . . . ?
C6 C1 C5 C10 -2.4(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
