# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_C32H26F12N6P2S4Zn
_database_code_depnum_ccdc_archive 'CCDC 2220466'
loop_
_audit_author_name
_audit_author_address
'Thomas Saal'
;University of Southern California
United States of America
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            'ZnSS, [Zn(tpySS)2](PF6)2'
_chemical_name_systematic        
Zinc(II)-bis(4?-(methyldisulfide)-2,2?:6?,2??-terpyridine)
_chemical_formula_moiety         'C32 H26 N6 S4 Zn, 2(F6 P)'
_chemical_formula_sum            'C32 H26 F12 N6 P2 S4 Zn'
_chemical_formula_weight         978.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H26 F12 N6 P2 S4 Zn1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   9.0282(2)
_cell_length_b                   9.5422(2)
_cell_length_c                   43.8494(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.579(2)
_cell_angle_gamma                90
_cell_volume                     3765.52(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16333
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      79.2470
_cell_measurement_theta_min      4.0300
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.472
_exptl_absorpt_coefficient_mu    4.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0303
0 2 1 0.0698
1 0 -2 0.0807
-1 0 2 0.0874
0 0 1 0.0351
0 0 -1 0.0059
-1 1 2 0.0589
2 2 1 0.0732

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 -1.0001 -0.9985 0.0351 -0.0515 -0.1531
-0.0012 2.0001 0.9969 -0.0998 0.0861 0.2970
0.9995 0.0004 -2.0024 -0.1106 0.1184 -0.0780
-0.9995 -0.0004 2.0024 0.1106 -0.1184 0.0780
0.0001 0.0002 1.0002 0.0296 0.0168 0.0093
-0.0001 -0.0002 -1.0002 -0.0296 -0.0168 -0.0093
-1.0002 0.9996 2.0008 0.0459 -0.0838 0.2218
1.9984 2.0015 0.9927 -0.2027 0.3901 0.1782

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            33496
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.165
_diffrn_reflns_theta_min         4.046
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -42.00   0.50   20.00    --  -49.65 -35.00-106.00  160
  2  ω    -39.00  23.00   0.50   20.00    --  -49.65  35.00  50.00  124
  3  ω     42.00 122.00   0.50   20.00    --   49.65  35.00  50.00  160
  4  ω    -22.00  41.00   0.50   20.00    --   49.65 -35.00-106.00  126
  5  ω   -162.00 -82.00   0.50   40.00    --  -90.00 -35.00-106.00  160
  6  ω    104.00 178.00   0.50   40.00    --  111.50  35.00  50.00  148
  7  ω    -24.00  23.00   0.50   20.00    --  -49.78  19.00-180.00   94
  8  ω   -121.00 -96.00   0.50   20.00    --  -49.78-125.00  30.00   50
  9  ω   -161.00-104.00   0.50   80.00    --  -90.00 -77.00  30.00  114
 10  ω     43.00  72.00   0.50   80.00    --  111.50 -61.00  30.00   58
 11  ω     46.00  72.00   0.50   80.00    --  111.50 -61.00 -60.00   52
 12  ω     41.00  72.00   0.50   80.00    --  111.50 -61.00 -90.00   62
 13  ω     41.00  67.00   0.50   80.00    --  111.50 -61.00-120.00   52
 14  ω     43.00  71.00   0.50   80.00    --  111.50 -61.00  90.00   56
 15  ω    106.00 137.00   0.50   80.00    --  111.50  15.00   0.00   62
 16  ω    143.00 177.00   0.50   80.00    --  111.50  15.00   0.00   68
 17  ω     41.00  69.00   0.50   80.00    --  111.50 -61.00 -30.00   56
 18  ω     43.00  69.00   0.50   80.00    --  111.50 -61.00-180.00   52
 19  ω     47.00  72.00   0.50   80.00    --  111.50 -61.00 150.00   50
 20  ω     64.00 102.00   0.50   80.00    --  111.50 -77.00  90.00   76
 21  ω     41.00  66.00   0.50   80.00    --  111.50 -61.00  60.00   50
 22  ω     46.00 111.00   0.50   80.00    --  111.50-125.00  60.00  130
 23  ω     42.00  70.00   0.50   80.00    --  111.50 -61.00 120.00   56
 24  ω    117.00 142.00   0.50   80.00    --  111.50  35.00  50.00   50
 25  ω   -121.00 -42.00   0.50   20.00    --  -49.78 -38.00-180.00  158
 26  ω   -121.00 -81.00   0.50   20.00    --  -49.78 -38.00  30.00   80
 27  ω   -121.00 -42.00   0.50   20.00    --  -49.78 -38.00 120.00  158
 28  ω    -32.00  -7.00   0.50   20.00    --  -49.78  35.00  50.00   50
 29  ω    -15.00  10.00   0.50   20.00    --   49.78 -35.00-106.00   50
 30  ω     58.00  83.00   0.50   20.00    --   49.78  35.00  50.00   50
 31  ω    -32.00  -7.00   0.50   20.00    --  -49.78  35.00  50.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0513583000
_diffrn_orient_matrix_UB_12      -0.0646509000
_diffrn_orient_matrix_UB_13      0.0295635000
_diffrn_orient_matrix_UB_21      0.1520761000
_diffrn_orient_matrix_UB_22      0.0347573000
_diffrn_orient_matrix_UB_23      0.0167926000
_diffrn_orient_matrix_UB_31      -0.0594975000
_diffrn_orient_matrix_UB_32      0.1438363000
_diffrn_orient_matrix_UB_33      0.0092621000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5993
_reflns_number_total             7704
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.683
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.114
_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     609
_refine_ls_number_reflns         7704
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0734
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1017P)²+13.4453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2') \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(P2) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim
Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq: with
sigma of 0.04 and sigma for terminal atoms of 0.02
Uanis(P2') \\sim Ueq, Uanis(F7') \\sim Ueq, Uanis(F8') \\sim Ueq, Uanis(F9')
\\sim Ueq, Uanis(F10') \\sim Ueq, Uanis(F11') \\sim Ueq, Uanis(F12') \\sim Ueq:
with sigma of 0.04 and sigma for terminal atoms of 0.02
Uanis(S3') \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
3. Same fragment restrains
{P2, F7, F8, F9, F10, F11, F12} sigma for 1-2: 0.02, 1-3: 0.04
{P2', F7', F8', F9', F10', F11', F12'} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P2, F7, F8, F9, F10, F12, F11}
4. Others
 Sof(S4')=Sof(S3')=Sof(C2')=Sof(H2'A)=Sof(H2'B)=Sof(H2'C)=1-FVAR(1)
 Sof(S4)=Sof(S3)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(1)
 Sof(P2')=Sof(F7')=Sof(F8')=Sof(F9')=Sof(F10')=Sof(F11')=Sof(F12')=1-FVAR(2)
 Sof(P2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F12)=Sof(F11)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16), C15(H15),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C26(H26),
  C29(H29), C30(H30), C31(H31), C32(H32)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C2'(H2'A,H2'B,H2'C)
;
_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
Zn1 Zn 0.66615(6) 0.45021(7) 0.62395(2) 0.02637(18) Uani 1 1 d . . . . .
N1 N 0.5771(4) 0.6636(5) 0.62425(9) 0.0306(9) Uani 1 1 d . . . . .
F1 F -0.0430(4) 0.7220(4) 0.56661(9) 0.0555(9) Uani 1 1 d . . . . .
P1 P 0.11203(16) 0.71660(17) 0.55134(4) 0.0441(4) Uani 1 1 d . . . . .
C1 C 0.3005(11) 0.2538(11) 0.76843(18) 0.090(3) Uani 1 1 d . . . . .
H1A H 0.242559 0.236163 0.786005 0.135 Uiso 1 1 calc R U . . .
H1B H 0.234430 0.252045 0.749578 0.135 Uiso 1 1 calc R U . . .
H1C H 0.348311 0.345811 0.770668 0.135 Uiso 1 1 calc R U . . .
S1 S 0.44080(19) 0.1200(2) 0.76664(3) 0.0576(4) Uani 1 1 d . . . . .
S2 S 0.6292(2) 0.2347(3) 0.76526(3) 0.0677(6) Uani 1 1 d . . . . .
F2 F 0.2683(4) 0.7134(4) 0.53598(8) 0.0555(9) Uani 1 1 d . . . . .
N2 N 0.6716(4) 0.5181(4) 0.57901(8) 0.0258(8) Uani 1 1 d . . . . .
F3 F 0.0387(4) 0.8023(5) 0.52277(8) 0.0595(10) Uani 1 1 d . . . . .
N3 N 0.7506(4) 0.2682(4) 0.59942(9) 0.0294(8) Uani 1 1 d . . . . .
C3 C 0.6673(7) 0.6026(6) 0.51923(11) 0.0408(12) Uani 1 1 d . . . . .
C4 C 0.6121(6) 0.6905(6) 0.54109(11) 0.0377(11) Uani 1 1 d . . . . .
H4 H 0.571381 0.779567 0.535540 0.045 Uiso 1 1 calc R U . . .
S4 S 0.6639(2) 0.6437(2) 0.47989(3) 0.0445(5) Uani 0.902(5) 1 d . . P A 3
S3 S 0.57028(18) 0.8376(2) 0.47551(3) 0.0442(5) Uani 0.902(5) 1 d . . P A 3
C2 C 0.7311(11) 0.9459(13) 0.4845(2) 0.062(2) Uani 0.902(5) 1 d . . P A 3
H2A H 0.705124 1.044301 0.480499 0.094 Uiso 0.902(5) 1 calc R U P A 3
H2B H 0.810554 0.918013 0.471815 0.094 Uiso 0.902(5) 1 calc R U P A 3
H2C H 0.765077 0.934464 0.506168 0.094 Uiso 0.902(5) 1 calc R U P A 3
S4' S 0.7626(18) 0.6745(13) 0.4850(2) 0.029(4) Uani 0.098(5) 1 d . . P A 4
S3' S 0.711(3) 0.881(2) 0.4837(4) 0.048(5) Uani 0.098(5) 1 d . U P A 4
C2' C 0.494(7) 0.891(7) 0.4737(12) 0.037(12) Uani 0.098(5) 1 d . U P A 4
H2'A H 0.462439 0.989613 0.472874 0.056 Uiso 0.098(5) 1 calc R U P A 4
H2'B H 0.442498 0.842011 0.489385 0.056 Uiso 0.098(5) 1 calc R U P A 4
H2'C H 0.468511 0.847236 0.453727 0.056 Uiso 0.098(5) 1 calc R U P A 4
F4 F 0.1584(4) 0.8626(4) 0.56767(7) 0.0465(8) Uani 1 1 d . . . . .
N4 N 0.8781(4) 0.5017(5) 0.64748(10) 0.0342(9) Uani 1 1 d . . . . .
C9 C 0.8365(6) 0.1910(6) 0.55230(12) 0.0365(11) Uani 1 1 d . . . . .
H9 H 0.852724 0.209675 0.531553 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7741(5) 0.2927(6) 0.57011(10) 0.0313(10) Uani 1 1 d . . . . .
C7 C 0.7255(5) 0.4328(5) 0.55822(10) 0.0284(10) Uani 1 1 d . . . . .
P2 P 1.0002(10) -0.0150(8) 0.69532(19) 0.043(4) Uani 0.54(4) 1 d D U P B 5
F7 F 0.8599(14) -0.0811(19) 0.6771(3) 0.056(4) Uani 0.54(4) 1 d D U P B 5
F8 F 0.966(2) 0.1318(14) 0.6794(4) 0.045(3) Uani 0.54(4) 1 d D U P B 5
F9 F 1.141(2) 0.058(2) 0.7144(4) 0.078(5) Uani 0.54(4) 1 d D U P B 5
F10 F 1.037(2) -0.1571(14) 0.7129(4) 0.058(4) Uani 0.54(4) 1 d D U P B 5
F12 F 1.1048(17) -0.0532(16) 0.6698(4) 0.063(4) Uani 0.54(4) 1 d D U P B 5
F11 F 0.901(2) 0.0264(15) 0.7223(3) 0.061(4) Uani 0.54(4) 1 d D U P B 5
P2' P 1.0030(9) -0.0099(11) 0.69581(16) 0.038(4) Uani 0.46(4) 1 d D U P B 6
F7' F 0.8343(18) -0.026(3) 0.6827(5) 0.083(6) Uani 0.46(4) 1 d D U P B 6
F8' F 0.995(3) 0.1488(17) 0.6845(6) 0.057(6) Uani 0.46(4) 1 d D U P B 6
F9' F 1.1721(14) 0.014(3) 0.7076(5) 0.083(6) Uani 0.46(4) 1 d D U P B 6
F10' F 1.012(3) -0.1683(16) 0.7062(6) 0.085(8) Uani 0.46(4) 1 d D U P B 6
F11' F 0.950(3) 0.034(2) 0.7275(4) 0.081(6) Uani 0.46(4) 1 d D U P B 6
F12' F 1.057(3) -0.052(2) 0.6636(4) 0.083(6) Uani 0.46(4) 1 d D U P B 6
F6 F 0.1890(5) 0.6369(5) 0.58014(11) 0.0815(15) Uani 1 1 d . . . . .
N6 N 0.4421(4) 0.3618(4) 0.62335(8) 0.0282(8) Uani 1 1 d . . . . .
C6 C 0.7277(6) 0.4722(6) 0.52802(11) 0.0390(12) Uani 1 1 d . . . . .
H6 H 0.769018 0.412590 0.513571 0.047 Uiso 1 1 calc R U . . .
F5 F 0.0664(5) 0.5746(5) 0.53498(15) 0.0960(19) Uani 1 1 d . . . . .
N5 N 0.6541(4) 0.3695(4) 0.66784(8) 0.0286(8) Uani 1 1 d . . . . .
C5 C 0.6185(5) 0.6440(5) 0.57122(10) 0.0287(10) Uani 1 1 d . . . . .
C10 C 0.8745(6) 0.0629(6) 0.56514(13) 0.0418(12) Uani 1 1 d . . . . .
H10 H 0.919039 -0.006926 0.553430 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8476(6) 0.0371(6) 0.59478(13) 0.0394(12) Uani 1 1 d . . . . .
H11 H 0.870300 -0.051747 0.603756 0.047 Uiso 1 1 calc R U . . .
C12 C 0.7860(5) 0.1433(6) 0.61177(12) 0.0353(11) Uani 1 1 d . . . . .
H12 H 0.768912 0.126346 0.632551 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5615(5) 0.7269(5) 0.59650(10) 0.0275(9) Uani 1 1 d . . . . .
C16 C 0.4582(7) 0.8599(7) 0.64596(13) 0.0452(13) Uani 1 1 d . . . . .
H16 H 0.423012 0.904197 0.663384 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4429(7) 0.9232(6) 0.61752(13) 0.0440(13) Uani 1 1 d . . . . .
H15 H 0.396645 1.012364 0.615134 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4952(6) 0.8564(6) 0.59262(12) 0.0383(11) Uani 1 1 d . . . . .
H14 H 0.485670 0.899294 0.573010 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5260(6) 0.7304(6) 0.64825(12) 0.0392(12) Uani 1 1 d . . . . .
H17 H 0.537097 0.686384 0.667725 0.047 Uiso 1 1 calc R U . . .
C18 C 0.9878(6) 0.5686(6) 0.63474(14) 0.0435(13) Uani 1 1 d . . . . .
H18 H 0.971034 0.600343 0.614220 0.052 Uiso 1 1 calc R U . . .
C19 C 1.1251(7) 0.5936(8) 0.65035(17) 0.0587(17) Uani 1 1 d . . . . .
H19 H 1.201374 0.641256 0.640800 0.070 Uiso 1 1 calc R U . . .
C20 C 1.1472(7) 0.5474(9) 0.67991(18) 0.066(2) Uani 1 1 d . . . . .
H20 H 1.241117 0.560864 0.690899 0.079 Uiso 1 1 calc R U . . .
C21 C 1.0349(7) 0.4817(8) 0.69395(14) 0.0531(16) Uani 1 1 d . . . . .
H21 H 1.048898 0.452366 0.714687 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8988(6) 0.4593(6) 0.67660(11) 0.0352(11) Uani 1 1 d . . . . .
C23 C 0.7698(6) 0.3865(6) 0.68848(10) 0.0344(11) Uani 1 1 d . . . . .
C24 C 0.7637(6) 0.3423(7) 0.71836(12) 0.0452(14) Uani 1 1 d . . . . .
H24 H 0.845411 0.356297 0.733071 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6365(7) 0.2777(8) 0.72624(12) 0.0489(15) Uani 1 1 d . . . . .
C26 C 0.5187(6) 0.2551(7) 0.70440(12) 0.0438(13) Uani 1 1 d . . . . .
H26 H 0.431874 0.207140 0.709489 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5314(6) 0.3046(6) 0.67491(11) 0.0330(11) Uani 1 1 d . . . . .
C28 C 0.4114(5) 0.2960(5) 0.64929(11) 0.0288(10) Uani 1 1 d . . . . .
C29 C 0.2786(6) 0.2275(6) 0.65214(12) 0.0398(12) Uani 1 1 d . . . . .
H29 H 0.259069 0.182013 0.670662 0.048 Uiso 1 1 calc R U . . .
C30 C 0.1741(6) 0.2272(7) 0.62700(14) 0.0479(14) Uani 1 1 d . . . . .
H30 H 0.081811 0.180389 0.628093 0.057 Uiso 1 1 calc R U . . .
C31 C 0.2053(6) 0.2953(7) 0.60046(13) 0.0432(13) Uani 1 1 d . . . . .
H31 H 0.134944 0.296142 0.583153 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3404(5) 0.3621(6) 0.59953(10) 0.0326(10) Uani 1 1 d . . . . .
H32 H 0.361701 0.409726 0.581372 0.039 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
Zn1 N1 2.190(4) . ?
Zn1 N2 2.079(4) . ?
Zn1 N3 2.210(4) . ?
Zn1 N4 2.157(4) . ?
Zn1 N6 2.190(4) . ?
Zn1 N5 2.084(4) . ?
N1 C13 1.356(6) . ?
N1 C17 1.343(6) . ?
F1 P1 1.600(3) . ?
P1 F2 1.611(4) . ?
P1 F3 1.595(4) . ?
P1 F4 1.606(4) . ?
P1 F6 1.586(4) . ?
P1 F5 1.573(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 S1 1.805(8) . ?
S1 S2 2.028(3) . ?
S2 C25 1.766(5) . ?
N2 C7 1.342(6) . ?
N2 C5 1.328(6) . ?
N3 C8 1.340(6) . ?
N3 C12 1.337(7) . ?
C3 C4 1.395(8) . ?
C3 S4 1.767(5) . ?
C3 S4' 1.916(12) . ?
C3 C6 1.400(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(7) . ?
S4 S3 2.037(3) . ?
S3 C2 1.800(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S4' S3' 2.02(2) . ?
S3' C2' 1.98(7) . ?
C2' H2'A 0.9800 . ?
C2' H2'B 0.9800 . ?
C2' H2'C 0.9800 . ?
N4 C18 1.338(7) . ?
N4 C22 1.338(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.393(7) . ?
C9 C10 1.377(8) . ?
C8 C7 1.488(7) . ?
C7 C6 1.379(7) . ?
P2 F7 1.574(9) . ?
P2 F8 1.584(9) . ?
P2 F9 1.623(9) . ?
P2 F10 1.583(9) . ?
P2 F12 1.563(9) . ?
P2 F11 1.592(9) . ?
P2' F7' 1.592(11) . ?
P2' F8' 1.593(11) . ?
P2' F9' 1.589(12) . ?
P2' F10' 1.578(11) . ?
P2' F11' 1.565(11) . ?
P2' F12' 1.582(10) . ?
N6 C28 1.347(6) . ?
N6 C32 1.335(6) . ?
C6 H6 0.9500 . ?
N5 C23 1.336(6) . ?
N5 C27 1.327(7) . ?
C5 C13 1.487(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.363(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(9) . ?
C16 C17 1.379(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.380(8) . ?
C14 H14 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.388(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.369(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.410(7) . ?
C22 C23 1.486(8) . ?
C23 C24 1.382(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(9) . ?
C25 C26 1.389(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(7) . ?
C27 C28 1.500(7) . ?
C28 C29 1.380(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(7) . ?
C32 H32 0.9500 . ?

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
N1 Zn1 N3 151.01(15) . . ?
N2 Zn1 N1 75.66(15) . . ?
N2 Zn1 N3 75.43(15) . . ?
N2 Zn1 N4 107.17(16) . . ?
N2 Zn1 N6 101.58(14) . . ?
N2 Zn1 N5 176.11(16) . . ?
N4 Zn1 N1 95.60(16) . . ?
N4 Zn1 N3 94.84(15) . . ?
N4 Zn1 N6 151.25(16) . . ?
N6 Zn1 N1 91.10(15) . . ?
N6 Zn1 N3 92.62(15) . . ?
N5 Zn1 N1 106.95(15) . . ?
N5 Zn1 N3 101.82(16) . . ?
N5 Zn1 N4 75.64(16) . . ?
N5 Zn1 N6 75.66(15) . . ?
C13 N1 Zn1 114.9(3) . . ?
C17 N1 Zn1 126.5(4) . . ?
C17 N1 C13 118.3(4) . . ?
F1 P1 F2 179.2(2) . . ?
F1 P1 F4 89.5(2) . . ?
F3 P1 F1 89.4(2) . . ?
F3 P1 F2 90.2(2) . . ?
F3 P1 F4 89.0(2) . . ?
F4 P1 F2 89.8(2) . . ?
F6 P1 F1 91.4(2) . . ?
F6 P1 F2 88.9(2) . . ?
F6 P1 F3 177.6(3) . . ?
F6 P1 F4 88.8(3) . . ?
F5 P1 F1 90.7(2) . . ?
F5 P1 F2 90.0(2) . . ?
F5 P1 F3 90.4(3) . . ?
F5 P1 F4 179.3(3) . . ?
F5 P1 F6 91.8(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
C1 S1 S2 102.3(4) . . ?
C25 S2 S1 104.5(2) . . ?
C7 N2 Zn1 119.5(3) . . ?
C5 N2 Zn1 119.4(3) . . ?
C5 N2 C7 121.1(4) . . ?
C8 N3 Zn1 114.6(3) . . ?
C12 N3 Zn1 125.7(3) . . ?
C12 N3 C8 119.6(4) . . ?
C4 C3 S4 123.9(4) . . ?
C4 C3 S4' 122.0(6) . . ?
C4 C3 C6 119.8(5) . . ?
C6 C3 S4 116.3(4) . . ?
C6 C3 S4' 110.2(6) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.1(5) . . ?
C5 C4 H4 121.0 . . ?
C3 S4 S3 105.6(2) . . ?
C2 S3 S4 100.4(4) . . ?
S3 C2 H2A 109.5 . . ?
S3 C2 H2B 109.5 . . ?
S3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 S4' S3' 104.6(8) . . ?
C2' S3' S4' 106(2) . . ?
S3' C2' H2'A 109.5 . . ?
S3' C2' H2'B 109.5 . . ?
S3' C2' H2'C 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
C18 N4 Zn1 124.5(4) . . ?
C18 N4 C22 119.4(5) . . ?
C22 N4 Zn1 116.0(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C10 C9 C8 119.2(5) . . ?
N3 C8 C9 121.2(5) . . ?
N3 C8 C7 115.3(4) . . ?
C9 C8 C7 123.4(4) . . ?
N2 C7 C8 114.8(4) . . ?
N2 C7 C6 121.4(5) . . ?
C6 C7 C8 123.7(4) . . ?
F7 P2 F8 90.5(8) . . ?
F7 P2 F9 178.0(9) . . ?
F7 P2 F10 91.8(8) . . ?
F7 P2 F11 89.8(7) . . ?
F8 P2 F9 88.2(8) . . ?
F8 P2 F11 90.3(7) . . ?
F10 P2 F8 176.8(10) . . ?
F10 P2 F9 89.4(8) . . ?
F10 P2 F11 87.6(8) . . ?
F12 P2 F7 93.0(7) . . ?
F12 P2 F8 90.0(8) . . ?
F12 P2 F9 88.6(8) . . ?
F12 P2 F10 92.0(8) . . ?
F12 P2 F11 177.2(9) . . ?
F11 P2 F9 88.7(8) . . ?
F7' P2' F8' 88.0(9) . . ?
F9' P2' F7' 176.6(10) . . ?
F9' P2' F8' 88.9(9) . . ?
F10' P2' F7' 92.0(10) . . ?
F10' P2' F8' 178.5(12) . . ?
F10' P2' F9' 91.1(10) . . ?
F10' P2' F12' 90.1(10) . . ?
F11' P2' F7' 89.7(9) . . ?
F11' P2' F8' 90.8(10) . . ?
F11' P2' F9' 91.6(9) . . ?
F11' P2' F10' 90.7(10) . . ?
F11' P2' F12' 179.2(12) . . ?
F12' P2' F7' 90.5(9) . . ?
F12' P2' F8' 88.4(10) . . ?
F12' P2' F9' 88.1(9) . . ?
C28 N6 Zn1 115.0(3) . . ?
C32 N6 Zn1 125.9(3) . . ?
C32 N6 C28 119.1(4) . . ?
C3 C6 H6 120.9 . . ?
C7 C6 C3 118.2(5) . . ?
C7 C6 H6 120.9 . . ?
C23 N5 Zn1 119.0(3) . . ?
C27 N5 Zn1 119.6(3) . . ?
C27 N5 C23 121.3(4) . . ?
N2 C5 C4 121.3(4) . . ?
N2 C5 C13 115.4(4) . . ?
C4 C5 C13 123.2(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(5) . . ?
C12 C11 H11 120.5 . . ?
N3 C12 C11 121.5(5) . . ?
N3 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
N1 C13 C5 114.5(4) . . ?
N1 C13 C14 121.6(4) . . ?
C14 C13 C5 123.9(4) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C17 C16 C15 118.0(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.1 . . ?
C13 C14 C15 119.3(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N1 C17 C16 123.1(5) . . ?
N1 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
N4 C18 H18 118.7 . . ?
N4 C18 C19 122.5(6) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 117.9(6) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(6) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 117.9(6) . . ?
C22 C21 H21 121.0 . . ?
N4 C22 C21 121.2(5) . . ?
N4 C22 C23 115.0(4) . . ?
C21 C22 C23 123.8(5) . . ?
N5 C23 C22 114.3(4) . . ?
N5 C23 C24 121.2(5) . . ?
C24 C23 C22 124.5(5) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.2(5) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 S2 116.4(4) . . ?
C24 C25 C26 120.4(5) . . ?
C26 C25 S2 123.1(5) . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.2(5) . . ?
C27 C26 H26 120.9 . . ?
N5 C27 C26 120.5(5) . . ?
N5 C27 C28 114.7(4) . . ?
C26 C27 C28 124.7(5) . . ?
N6 C28 C27 114.9(4) . . ?
N6 C28 C29 122.4(4) . . ?
C29 C28 C27 122.6(4) . . ?
C28 C29 H29 121.0 . . ?
C28 C29 C30 117.9(5) . . ?
C30 C29 H29 121.0 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.8(5) . . ?
C32 C31 H31 120.6 . . ?
N6 C32 C31 122.1(5) . . ?
N6 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C13 C5 -4.4(5) . . . . ?
Zn1 N1 C13 C14 174.4(4) . . . . ?
Zn1 N1 C17 C16 -173.5(4) . . . . ?
Zn1 N2 C7 C8 1.2(5) . . . . ?
Zn1 N2 C7 C6 178.3(4) . . . . ?
Zn1 N2 C5 C4 -176.3(4) . . . . ?
Zn1 N2 C5 C13 1.2(5) . . . . ?
Zn1 N3 C8 C9 175.7(4) . . . . ?
Zn1 N3 C8 C7 -5.9(5) . . . . ?
Zn1 N3 C12 C11 -175.9(4) . . . . ?
Zn1 N4 C18 C19 -176.8(5) . . . . ?
Zn1 N4 C22 C21 177.4(5) . . . . ?
Zn1 N4 C22 C23 -1.7(6) . . . . ?
Zn1 N6 C28 C27 4.6(5) . . . . ?
Zn1 N6 C28 C29 -176.2(4) . . . . ?
Zn1 N6 C32 C31 175.4(4) . . . . ?
Zn1 N5 C23 C22 -2.0(6) . . . . ?
Zn1 N5 C23 C24 176.1(4) . . . . ?
Zn1 N5 C27 C26 -177.3(4) . . . . ?
Zn1 N5 C27 C28 0.3(6) . . . . ?
N1 C13 C14 C15 -0.2(8) . . . . ?
S1 S2 C25 C24 -172.6(5) . . . . ?
S1 S2 C25 C26 10.5(7) . . . . ?
S2 C25 C26 C27 174.2(5) . . . . ?
N2 C7 C6 C3 -2.1(8) . . . . ?
N2 C5 C13 N1 2.3(6) . . . . ?
N2 C5 C13 C14 -176.5(5) . . . . ?
N3 C8 C7 N2 3.3(6) . . . . ?
N3 C8 C7 C6 -173.8(5) . . . . ?
C3 C4 C5 N2 -1.8(8) . . . . ?
C3 C4 C5 C13 -179.1(5) . . . . ?
C4 C3 S4 S3 1.0(6) . . . . ?
C4 C3 C6 C7 2.3(9) . . . . ?
C4 C5 C13 N1 179.7(5) . . . . ?
C4 C5 C13 C14 0.9(8) . . . . ?
S4 C3 C4 C5 178.5(4) . . . . ?
S4 C3 C6 C7 -176.7(4) . . . . ?
S4' C3 C4 C5 -146.3(7) . . . . ?
S4' C3 C6 C7 151.9(6) . . . . ?
N4 C18 C19 C20 -0.1(11) . . . . ?
N4 C22 C23 N5 2.4(7) . . . . ?
N4 C22 C23 C24 -175.6(5) . . . . ?
C9 C8 C7 N2 -178.3(5) . . . . ?
C9 C8 C7 C6 4.7(8) . . . . ?
C9 C10 C11 C12 -1.9(8) . . . . ?
C8 N3 C12 C11 0.1(7) . . . . ?
C8 C9 C10 C11 1.3(8) . . . . ?
C8 C7 C6 C3 174.7(5) . . . . ?
C7 N2 C5 C4 2.1(7) . . . . ?
C7 N2 C5 C13 179.6(4) . . . . ?
N6 C28 C29 C30 0.1(8) . . . . ?
C6 C3 C4 C5 -0.4(9) . . . . ?
C6 C3 S4 S3 180.0(4) . . . . ?
N5 C23 C24 C25 1.3(9) . . . . ?
N5 C27 C28 N6 -3.3(6) . . . . ?
N5 C27 C28 C29 177.4(5) . . . . ?
C5 N2 C7 C8 -177.1(4) . . . . ?
C5 N2 C7 C6 0.0(7) . . . . ?
C5 C13 C14 C15 178.5(5) . . . . ?
C10 C9 C8 N3 0.1(8) . . . . ?
C10 C9 C8 C7 -178.3(5) . . . . ?
C10 C11 C12 N3 1.2(8) . . . . ?
C12 N3 C8 C9 -0.8(7) . . . . ?
C12 N3 C8 C7 177.7(4) . . . . ?
C13 N1 C17 C16 0.2(8) . . . . ?
C16 C15 C14 C13 0.3(9) . . . . ?
C15 C16 C17 N1 -0.2(9) . . . . ?
C17 N1 C13 C5 -178.8(4) . . . . ?
C17 N1 C13 C14 0.0(7) . . . . ?
C17 C16 C15 C14 -0.1(9) . . . . ?
C18 N4 C22 C21 -1.2(8) . . . . ?
C18 N4 C22 C23 179.8(5) . . . . ?
C18 C19 C20 C21 -1.8(12) . . . . ?
C19 C20 C21 C22 2.1(12) . . . . ?
C20 C21 C22 N4 -0.7(10) . . . . ?
C20 C21 C22 C23 178.3(6) . . . . ?
C21 C22 C23 N5 -176.6(5) . . . . ?
C21 C22 C23 C24 5.4(9) . . . . ?
C22 N4 C18 C19 1.6(9) . . . . ?
C22 C23 C24 C25 179.2(6) . . . . ?
C23 N5 C27 C26 1.6(8) . . . . ?
C23 N5 C27 C28 179.2(4) . . . . ?
C23 C24 C25 S2 -175.6(5) . . . . ?
C23 C24 C25 C26 1.4(10) . . . . ?
C24 C25 C26 C27 -2.6(10) . . . . ?
C25 C26 C27 N5 1.1(9) . . . . ?
C25 C26 C27 C28 -176.3(6) . . . . ?
C26 C27 C28 N6 174.2(5) . . . . ?
C26 C27 C28 C29 -5.0(8) . . . . ?
C27 N5 C23 C22 179.1(4) . . . . ?
C27 N5 C23 C24 -2.8(8) . . . . ?
C27 C28 C29 C30 179.3(5) . . . . ?
C28 N6 C32 C31 -1.0(8) . . . . ?
C28 C29 C30 C31 -0.5(9) . . . . ?
C29 C30 C31 C32 0.2(9) . . . . ?
C30 C31 C32 N6 0.6(9) . . . . ?
C32 N6 C28 C27 -178.7(4) . . . . ?
C32 N6 C28 C29 0.6(7) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.971
_oxdiff_exptl_absorpt_empirical_full_min 0.430
####################################################################### 
# 
# 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_C16H13N3S2
_database_code_depnum_ccdc_archive 'CCDC 2220469'
loop_
_audit_author_name
_audit_author_address
'Thomas Saal'
;University of Southern California
United States of America
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_chemical_name_systematic        4?-(methyldisulfide)-2,2?:6?,2??-terpyridine
_chemical_name_common            tpySS
_chemical_formula_moiety         'C16 H13 N3 S2'
_chemical_formula_sum            'C16 H13 N3 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         311.41

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   8.8399(2)
_cell_length_b                   15.3680(3)
_cell_length_c                   10.8169(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.1950(10)
_cell_angle_gamma                90
_cell_volume                     1460.91(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    123
_cell_measurement_theta_min      8.4253
_cell_measurement_theta_max      37.8208
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       blade
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.101
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648

_exptl_absorpt_coefficient_mu    3.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_T_max  0.7533

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'IuS microsource'
_diffrn_source_type              ?

_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multi-layer optics'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            23417
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_theta_min         5.02
_diffrn_reflns_theta_max         70.13
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;
;

_reflns_number_total             2773
_reflns_number_gt                2572
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0817
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_number_reflns         2773
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+0.8770P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.30686(4) 0.34888(2) 0.96071(3) 0.01940(12) Uani d . . . 1 . .
N N1 0.79213(16) 0.20417(9) 0.80764(12) 0.0244(3) Uani d . . . 1 . .
C C1 0.9357(2) 0.17525(12) 0.81685(16) 0.0291(4) Uani d . . . 1 . .
H H1 0.9694 0.1385 0.885 0.035 Uiso calc U . R 1 . .
S S2 0.13829(4) 0.43912(3) 0.93292(4) 0.02319(12) Uani d . . . 1 . .
N N2 0.53198(14) 0.33019(8) 0.60116(11) 0.0139(3) Uani d . . . 1 . .
C C2 1.03814(19) 0.19562(11) 0.73305(17) 0.0263(4) Uani d . . . 1 . .
H H2 1.1403 0.1756 0.7455 0.032 Uiso calc U . R 1 . .
N N3 0.20601(14) 0.45834(8) 0.48334(12) 0.0166(3) Uani d . . . 1 . .
C C3 0.98813(18) 0.24588(10) 0.63074(16) 0.0223(3) Uani d . . . 1 . .
H H3 1.0548 0.2599 0.5704 0.027 Uiso calc U . R 1 . .
C C4 0.83855(17) 0.27554(10) 0.61757(14) 0.0177(3) Uani d . . . 1 . .
H H4 0.8004 0.3091 0.5472 0.021 Uiso calc U . R 1 . .
C C5 0.74595(17) 0.25501(9) 0.70971(13) 0.0161(3) Uani d . . . 1 . .
C C6 0.59178(16) 0.29399(9) 0.70842(14) 0.0146(3) Uani d . . . 1 . .
C C7 0.52231(17) 0.29754(9) 0.81798(14) 0.0161(3) Uani d . . . 1 . .
H H7 0.5675 0.2705 0.8919 0.019 Uiso calc U . R 1 . .
C C8 0.38487(17) 0.34183(9) 0.81600(14) 0.0158(3) Uani d . . . 1 . .
C C9 0.32142(16) 0.38002(9) 0.70658(14) 0.0157(3) Uani d . . . 1 . .
H H9 0.2274 0.4103 0.7032 0.019 Uiso calc U . R 1 . .
C C10 0.39934(16) 0.37286(9) 0.60119(14) 0.0141(3) Uani d . . . 1 . .
C C11 0.34102(16) 0.41775(9) 0.48344(14) 0.0144(3) Uani d . . . 1 . .
C C12 0.42590(16) 0.41943(9) 0.38180(14) 0.0155(3) Uani d . . . 1 . .
H H12 0.5205 0.3898 0.3846 0.019 Uiso calc U . R 1 . .
C C13 0.36879(18) 0.46543(10) 0.27663(14) 0.0185(3) Uani d . . . 1 . .
H H13 0.4236 0.4674 0.2058 0.022 Uiso calc U . R 1 . .
C C14 0.23080(18) 0.50852(10) 0.27604(14) 0.0194(3) Uani d . . . 1 . .
H H14 0.1899 0.541 0.2055 0.023 Uiso calc U . R 1 . .
C C15 0.15406(17) 0.50285(10) 0.38110(15) 0.0189(3) Uani d . . . 1 . .
H H15 0.0594 0.5322 0.3804 0.023 Uiso calc U . R 1 . .
C C16 0.2445(2) 0.53943(11) 0.93333(17) 0.0275(4) Uani d . . . 1 . .
H H16A 0.1754 0.5888 0.939 0.041 Uiso calc U . R 1 . .
H H16B 0.2932 0.5439 0.8564 0.041 Uiso calc U . R 1 . .
H H16C 0.3227 0.5401 1.0049 0.041 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C8 . 1.7806(15) ?
S1 S2 . 2.0341(5) ?
N1 C1 . 1.339(2) ?
N1 C5 . 1.344(2) ?
C1 C2 . 1.384(3) ?
C1 H1 . 0.95 ?
S2 C16 . 1.8050(18) ?
N2 C6 . 1.3426(19) ?
N2 C10 . 1.3434(19) ?
C2 C3 . 1.382(2) ?
C2 H2 . 0.95 ?
N3 C15 . 1.339(2) ?
N3 C11 . 1.3467(19) ?
C3 C4 . 1.391(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.392(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.487(2) ?
C6 C7 . 1.393(2) ?
C7 C8 . 1.391(2) ?
C7 H7 . 0.95 ?
C8 C9 . 1.384(2) ?
C9 C10 . 1.398(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.491(2) ?
C11 C12 . 1.396(2) ?
C12 C13 . 1.387(2) ?
C12 H12 . 0.95 ?
C13 C14 . 1.387(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.388(2) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 S1 S2 . . 104.99(5) ?
C1 N1 C5 . . 117.17(14) ?
N1 C1 C2 . . 123.93(16) ?
N1 C1 H1 . . 118.0 ?
C2 C1 H1 . . 118.0 ?
C16 S2 S1 . . 102.07(6) ?
C6 N2 C10 . . 117.67(13) ?
C3 C2 C1 . . 118.38(15) ?
C3 C2 H2 . . 120.8 ?
C1 C2 H2 . . 120.8 ?
C15 N3 C11 . . 117.54(13) ?
C2 C3 C4 . . 118.90(15) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
C3 C4 C5 . . 118.56(14) ?
C3 C4 H4 . . 120.7 ?
C5 C4 H4 . . 120.7 ?
N1 C5 C4 . . 122.95(14) ?
N1 C5 C6 . . 116.21(13) ?
C4 C5 C6 . . 120.72(13) ?
N2 C6 C7 . . 123.37(13) ?
N2 C6 C5 . . 116.74(13) ?
C7 C6 C5 . . 119.69(13) ?
C8 C7 C6 . . 118.07(14) ?
C8 C7 H7 . . 121.0 ?
C6 C7 H7 . . 121.0 ?
C9 C8 C7 . . 119.56(14) ?
C9 C8 S1 . . 124.48(11) ?
C7 C8 S1 . . 115.90(11) ?
C8 C9 C10 . . 118.28(13) ?
C8 C9 H9 . . 120.9 ?
C10 C9 H9 . . 120.9 ?
N2 C10 C9 . . 123.04(13) ?
N2 C10 C11 . . 116.55(13) ?
C9 C10 C11 . . 120.32(13) ?
N3 C11 C12 . . 122.84(13) ?
N3 C11 C10 . . 116.09(13) ?
C12 C11 C10 . . 121.04(13) ?
C13 C12 C11 . . 118.43(14) ?
C13 C12 H12 . . 120.8 ?
C11 C12 H12 . . 120.8 ?
C14 C13 C12 . . 119.26(14) ?
C14 C13 H13 . . 120.4 ?
C12 C13 H13 . . 120.4 ?
C13 C14 C15 . . 118.27(14) ?
C13 C14 H14 . . 120.9 ?
C15 C14 H14 . . 120.9 ?
N3 C15 C14 . . 123.66(14) ?
N3 C15 H15 . . 118.2 ?
C14 C15 H15 . . 118.2 ?
S2 C16 H16A . . 109.5 ?
S2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
S2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . . . 0.9(3) ?
N1 C1 C2 C3 . . . . -2.8(3) ?
C1 C2 C3 C4 . . . . 1.4(2) ?
C2 C3 C4 C5 . . . . 1.5(2) ?
C1 N1 C5 C4 . . . . 2.3(2) ?
C1 N1 C5 C6 . . . . -173.74(14) ?
C3 C4 C5 N1 . . . . -3.5(2) ?
C3 C4 C5 C6 . . . . 172.37(13) ?
C10 N2 C6 C7 . . . . 0.9(2) ?
C10 N2 C6 C5 . . . . -173.92(12) ?
N1 C5 C6 N2 . . . . -167.15(13) ?
C4 C5 C6 N2 . . . . 16.7(2) ?
N1 C5 C6 C7 . . . . 17.8(2) ?
C4 C5 C6 C7 . . . . -158.30(14) ?
N2 C6 C7 C8 . . . . -0.8(2) ?
C5 C6 C7 C8 . . . . 173.91(13) ?
C6 C7 C8 C9 . . . . 0.5(2) ?
C6 C7 C8 S1 . . . . -176.86(11) ?
S2 S1 C8 C9 . . . . -9.84(14) ?
S2 S1 C8 C7 . . . . 167.34(10) ?
C7 C8 C9 C10 . . . . -0.3(2) ?
S1 C8 C9 C10 . . . . 176.76(11) ?
C6 N2 C10 C9 . . . . -0.8(2) ?
C6 N2 C10 C11 . . . . 175.80(12) ?
C8 C9 C10 N2 . . . . 0.5(2) ?
C8 C9 C10 C11 . . . . -175.97(13) ?
C15 N3 C11 C12 . . . . -0.9(2) ?
C15 N3 C11 C10 . . . . 176.81(12) ?
N2 C10 C11 N3 . . . . 178.27(12) ?
C9 C10 C11 N3 . . . . -5.05(19) ?
N2 C10 C11 C12 . . . . -3.9(2) ?
C9 C10 C11 C12 . . . . 172.75(13) ?
N3 C11 C12 C13 . . . . 0.4(2) ?
C10 C11 C12 C13 . . . . -177.23(13) ?
C11 C12 C13 C14 . . . . 0.5(2) ?
C12 C13 C14 C15 . . . . -0.8(2) ?
C11 N3 C15 C14 . . . . 0.6(2) ?
C13 C14 C15 N3 . . . . 0.2(2) ?

####################################################################### 
# 
# 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_C32H26CoF12N6P2S4
_database_code_depnum_ccdc_archive 'CCDC 2220468'
loop_
_audit_author_name
_audit_author_address
'Thomas Saal'
;University of Southern California
United States of America
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_chemical_name_systematic        
Cobalt(II)-bis(4?-(methyldisulfide)-2,2?:6?,2??-terpyridine)
_chemical_name_common            'CoSS, [Co(tpySS)2](PF6)2'
_chemical_formula_moiety         'C32 H26 Co N6 S4, 2(F6 P),3(C2 H3 N)'
_chemical_formula_sum            'C38 H35 Co F12 N9 P2 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1094.86

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   8.9247(3)
_cell_length_b                   36.9029(12)
_cell_length_c                   13.7769(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.753(2)
_cell_angle_gamma                90
_cell_volume                     4527.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    122
_cell_measurement_theta_min      4.9880
_cell_measurement_theta_max      46.4528
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       blade
_exptl_crystal_colour            'clear dark purple-red'
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.064
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2220

_exptl_absorpt_coefficient_mu    6.185
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS)'
_exptl_absorpt_correction_T_max  0.6372
_exptl_absorpt_correction_T_min  0.4408

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'IuS microsource'
_diffrn_source_type              ?

_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multi-layer optics'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            48292
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         69.32
_diffrn_reflns_theta_full        69.32
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             8258
_reflns_number_gt                6538
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.1973
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.200
_refine_ls_number_reflns         8258
_refine_ls_number_parameters     613
_refine_ls_number_restraints     145
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+33.7607P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.537
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.60596(10) 0.34669(3) 0.49928(7) 0.0167(2) Uani d . . . 1.0 . .
S S1 0.7892(2) 0.51504(5) 0.55359(16) 0.0407(5) Uani d . . . 1.0 . .
S S2 0.6532(2) 0.53963(5) 0.64410(16) 0.0395(5) Uani d . . . 1.0 . .
S S3 0.48974(17) 0.17771(4) 0.43829(12) 0.0235(4) Uani d . . . 1.0 . .
S S4 0.38397(18) 0.17057(4) 0.30460(12) 0.0244(4) Uani d . . . 1.0 . .
N N1 0.8277(5) 0.34908(14) 0.4437(4) 0.0185(11) Uani d . . . 1.0 . .
N N2 0.6553(5) 0.39722(13) 0.5179(4) 0.0173(11) Uani d . . . 1.0 . .
N N3 0.4048(5) 0.36777(14) 0.5585(4) 0.0193(11) Uani d . . . 1.0 . .
N N4 0.6849(5) 0.32814(14) 0.6278(4) 0.0195(11) Uani d . . . 1.0 . .
N N5 0.5609(5) 0.29775(13) 0.4817(4) 0.0170(11) Uani d . . . 1.0 . .
N N6 0.5166(5) 0.34919(14) 0.3637(4) 0.0189(11) Uani d . . . 1.0 . .
C C1 0.9086(7) 0.32294(18) 0.4035(5) 0.0236(14) Uani d . . . 1.0 . .
H H1 0.875917 0.298552 0.408707 0.028 Uiso calc U . R 1.0 . .
C C2 1.0355(7) 0.32956(19) 0.3554(5) 0.0268(15) Uani d . . . 1.0 . .
H H2 1.089906 0.310248 0.328694 0.032 Uiso calc U . R 1.0 . .
C C3 1.0820(7) 0.3649(2) 0.3468(5) 0.0290(16) Uani d . . . 1.0 . .
H H3 1.168314 0.370355 0.312706 0.035 Uiso calc U . R 1.0 . .
C C4 1.0025(7) 0.39249(18) 0.3881(5) 0.0251(14) Uani d . . . 1.0 . .
H H4 1.033279 0.417016 0.38293 0.03 Uiso calc U . R 1.0 . .
C C5 0.8764(7) 0.38346(18) 0.4373(5) 0.0219(14) Uani d . . . 1.0 . .
C C6 0.7847(7) 0.41029(17) 0.4865(5) 0.0213(13) Uani d . . . 1.0 . .
C C7 0.8248(7) 0.44595(18) 0.4992(5) 0.0250(14) Uani d . . . 1.0 . .
H H7 0.917083 0.454524 0.477195 0.03 Uiso calc U . R 1.0 . .
C C8 0.7293(7) 0.46951(18) 0.5445(5) 0.0266(15) Uani d . . . 1.0 . .
C C9 0.5959(7) 0.45593(18) 0.5770(5) 0.0249(14) Uani d . . . 1.0 . .
H H9 0.529574 0.471289 0.609179 0.03 Uiso calc U . R 1.0 . .
C C10 0.5617(6) 0.41985(17) 0.5618(4) 0.0197(13) Uani d . . . 1.0 . .
C C11 0.4191(7) 0.40283(17) 0.5872(4) 0.0200(13) Uani d . . . 1.0 . .
C C12 0.3069(7) 0.42080(19) 0.6331(5) 0.0275(15) Uani d . . . 1.0 . .
H H12 0.321482 0.44503 0.655012 0.033 Uiso calc U . R 1.0 . .
C C13 0.1729(7) 0.4029(2) 0.6466(5) 0.0302(16) Uani d . . . 1.0 . .
H H13 0.094142 0.414713 0.677219 0.036 Uiso calc U . R 1.0 . .
C C14 0.1563(7) 0.36764(19) 0.6147(5) 0.0262(15) Uani d . . . 1.0 . .
H H14 0.064828 0.355038 0.621616 0.031 Uiso calc U . R 1.0 . .
C C15 0.2745(7) 0.35079(18) 0.5725(5) 0.0217(13) Uani d . . . 1.0 . .
H H15 0.263147 0.32623 0.552705 0.026 Uiso calc U . R 1.0 . .
C C18 0.7494(7) 0.34712(19) 0.7025(5) 0.0243(14) Uani d . . . 1.0 . .
H H18 0.756573 0.372701 0.69667 0.029 Uiso calc U . R 1.0 . .
C C19 0.8057(7) 0.3308(2) 0.7878(5) 0.0278(15) Uani d . . . 1.0 . .
H H19 0.848702 0.345168 0.839687 0.033 Uiso calc U . R 1.0 . .
C C20 0.7989(7) 0.2938(2) 0.7968(5) 0.0279(15) Uani d . . . 1.0 . .
H H20 0.838771 0.282218 0.854514 0.034 Uiso calc U . R 1.0 . .
C C21 0.7334(7) 0.27341(19) 0.7209(5) 0.0232(14) Uani d . . . 1.0 . .
H H21 0.726782 0.247781 0.725663 0.028 Uiso calc U . R 1.0 . .
C C22 0.6776(7) 0.29150(18) 0.6374(4) 0.0204(13) Uani d . . . 1.0 . .
C C23 0.6048(6) 0.27361(17) 0.5520(4) 0.0175(13) Uani d . . . 1.0 . .
C C24 0.5807(7) 0.23719(17) 0.5376(5) 0.0202(13) Uani d . . . 1.0 . .
H H24 0.611725 0.220374 0.587106 0.024 Uiso calc U . R 1.0 . .
C C25 0.5116(7) 0.22499(16) 0.4512(5) 0.0194(13) Uani d . . . 1.0 . .
C C26 0.4655(6) 0.25026(17) 0.3779(4) 0.0189(13) Uani d . . . 1.0 . .
H H26 0.418313 0.242415 0.317723 0.023 Uiso calc U . R 1.0 . .
C C27 0.4909(6) 0.28656(17) 0.3961(4) 0.0182(13) Uani d . . . 1.0 . .
C C28 0.4627(6) 0.31707(16) 0.3300(5) 0.0191(13) Uani d . . . 1.0 . .
C C29 0.3885(7) 0.31402(17) 0.2369(5) 0.0210(13) Uani d . . . 1.0 . .
H H29 0.348388 0.291382 0.215084 0.025 Uiso calc U . R 1.0 . .
C C30 0.3745(7) 0.34437(18) 0.1773(5) 0.0236(14) Uani d . . . 1.0 . .
H H30 0.322464 0.343159 0.114993 0.028 Uiso calc U . R 1.0 . .
C C31 0.4399(7) 0.37693(18) 0.2122(5) 0.0244(14) Uani d . . . 1.0 . .
H H31 0.437221 0.39791 0.172117 0.029 Uiso calc U . R 1.0 . .
C C32 0.5073(7) 0.37816(18) 0.3042(5) 0.0228(14) Uani d . . . 1.0 . .
H H32 0.549456 0.400451 0.32722 0.027 Uiso calc U . R 1.0 . .
C C33 0.7335(11) 0.5278(3) 0.7616(7) 0.059(2) Uani d . . . 1.0 . .
H H33A 0.722014 0.501718 0.771934 0.088 Uiso calc U . R 1.0 . .
H H33B 0.682295 0.541147 0.811231 0.088 Uiso calc U . R 1.0 . .
H H33C 0.840464 0.534079 0.766156 0.088 Uiso calc U . R 1.0 . .
C C34 0.1919(8) 0.1801(2) 0.3287(5) 0.0330(17) Uani d . . . 1.0 . .
H H34A 0.130276 0.180887 0.267143 0.05 Uiso calc U . R 1.0 . .
H H34B 0.186468 0.203492 0.361763 0.05 Uiso calc U . R 1.0 . .
H H34C 0.154321 0.160982 0.370186 0.05 Uiso calc U . R 1.0 . .
P P1 1.09502(18) 0.24814(5) 0.57854(12) 0.0225(4) Uani d . . . 1.0 . .
F F1 1.2536(4) 0.26097(11) 0.6273(3) 0.0374(10) Uani d . . . 1.0 . .
F F2 0.9352(4) 0.23554(12) 0.5293(3) 0.0402(10) Uani d . . . 1.0 . .
F F3 1.0485(5) 0.23450(11) 0.6821(3) 0.0373(10) Uani d . . . 1.0 . .
F F4 1.0258(4) 0.28746(10) 0.5983(3) 0.0287(9) Uani d . . . 1.0 . .
F F5 1.1439(5) 0.26182(12) 0.4752(3) 0.0399(11) Uani d . . . 1.0 . .
F F6 1.1648(5) 0.20912(11) 0.5590(3) 0.0348(9) Uani d . . . 1.0 . .
P P2 0.7392(2) 0.47799(6) 0.20197(16) 0.0440(5) Uani d . . D 1.0 A 1
F F7 0.8518(9) 0.5062(3) 0.2489(8) 0.101(4) Uani d U P D 0.747(9) A 1
F F8 0.6160(9) 0.4506(2) 0.1504(6) 0.085(3) Uani d . P D 0.747(9) A 1
F F9 0.6034(6) 0.50246(14) 0.2348(4) 0.0686(16) Uani d . . D 1.0 A 1
F F10 0.7322(10) 0.4991(2) 0.0995(5) 0.077(3) Uani d U P D 0.747(9) A 1
F F11 0.8755(6) 0.45506(17) 0.1685(5) 0.085(2) Uani d . . D 1.0 A 1
F F12 0.7330(12) 0.4544(3) 0.2959(6) 0.085(3) Uani d . P D 0.747(9) A 1
F F8' 0.653(3) 0.4672(7) 0.1139(18) 0.085(3) Uani d . P D 0.253(9) A 2
F F7' 0.853(3) 0.4916(7) 0.3041(18) 0.085(3) Uani d . P D 0.253(9) A 2
F F10' 0.804(3) 0.5141(6) 0.1546(17) 0.077(3) Uani d . P D 0.253(9) A 2
F F12' 0.698(5) 0.4455(9) 0.265(2) 0.085(3) Uani d . P D 0.253(9) A 2
N N9 0.8488(11) 0.4250(3) 0.7823(8) 0.081(3) Uani d . . . 1.0 . .
C C35 0.9358(12) 0.4613(3) 0.9354(7) 0.063(3) Uani d . . . 1.0 . .
H H35A 1.007646 0.446884 0.976089 0.094 Uiso calc U . R 1.0 . .
H H35B 0.849337 0.46737 0.972558 0.094 Uiso calc U . R 1.0 . .
H H35C 0.984384 0.483611 0.915196 0.094 Uiso calc U . R 1.0 . .
C C36 0.8859(11) 0.4406(3) 0.8505(7) 0.052(2) Uani d . . . 1.0 . .
N N8 0.7589(11) 0.5964(2) 0.0094(7) 0.071(2) Uani d . . . 1.0 . .
C C37 0.5188(11) 0.5723(3) 0.0821(7) 0.059(2) Uani d . . . 1.0 . .
H H37A 0.444696 0.566563 0.028637 0.089 Uiso calc U . R 1.0 . .
H H37B 0.477716 0.590748 0.124062 0.089 Uiso calc U . R 1.0 . .
H H37C 0.542126 0.55034 0.120166 0.089 Uiso calc U . R 1.0 . .
C C38 0.6524(12) 0.5857(3) 0.0434(7) 0.052(2) Uani d . . . 1.0 . .
N N7 0.7476(7) 0.3262(2) 0.1843(6) 0.0463(18) Uani d . . . 1.0 . .
C C16 0.9243(13) 0.3653(3) 0.0874(8) 0.075(3) Uani d . . . 1.0 . .
H H16A 1.007961 0.350315 0.068171 0.112 Uiso calc U . R 1.0 . .
H H16B 0.963353 0.385268 0.128697 0.112 Uiso calc U . R 1.0 . .
H H16C 0.870084 0.375221 0.029169 0.112 Uiso calc U . R 1.0 . .
C C17 0.8233(9) 0.3435(2) 0.1408(6) 0.0406(19) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N5 . 1.863(5) ?
Co1 N2 . 1.929(5) ?
Co1 N4 . 1.984(5) ?
Co1 N6 . 1.985(5) ?
Co1 N3 . 2.164(5) ?
Co1 N1 . 2.170(5) ?
S1 C8 . 1.765(7) ?
S1 S2 . 2.012(3) ?
S2 C33 . 1.780(10) ?
S3 C25 . 1.763(6) ?
S3 S4 . 2.031(2) ?
S4 C34 . 1.802(7) ?
N1 C1 . 1.346(8) ?
N1 C5 . 1.346(8) ?
N2 C6 . 1.349(8) ?
N2 C10 . 1.352(8) ?
N3 C15 . 1.347(8) ?
N3 C11 . 1.356(8) ?
N4 C18 . 1.343(8) ?
N4 C22 . 1.360(8) ?
N5 C23 . 1.355(8) ?
N5 C27 . 1.361(8) ?
N6 C32 . 1.346(8) ?
N6 C28 . 1.350(8) ?
C1 C2 . 1.371(9) ?
C1 H1 . 0.95 ?
C2 C3 . 1.376(10) ?
C2 H2 . 0.95 ?
C3 C4 . 1.384(9) ?
C3 H3 . 0.95 ?
C4 C5 . 1.391(9) ?
C4 H4 . 0.95 ?
C5 C6 . 1.477(9) ?
C6 C7 . 1.372(9) ?
C7 C8 . 1.394(9) ?
C7 H7 . 0.95 ?
C8 C9 . 1.392(9) ?
C9 C10 . 1.379(9) ?
C9 H9 . 0.95 ?
C10 C11 . 1.481(8) ?
C11 C12 . 1.387(9) ?
C12 C13 . 1.390(9) ?
C12 H12 . 0.95 ?
C13 C14 . 1.377(10) ?
C13 H13 . 0.95 ?
C14 C15 . 1.384(9) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C18 C19 . 1.384(10) ?
C18 H18 . 0.95 ?
C19 C20 . 1.376(10) ?
C19 H19 . 0.95 ?
C20 C21 . 1.385(10) ?
C20 H20 . 0.95 ?
C21 C22 . 1.394(9) ?
C21 H21 . 0.95 ?
C22 C23 . 1.463(9) ?
C23 C24 . 1.374(9) ?
C24 C25 . 1.380(9) ?
C24 H24 . 0.95 ?
C25 C26 . 1.416(9) ?
C26 C27 . 1.379(9) ?
C26 H26 . 0.95 ?
C27 C28 . 1.460(9) ?
C28 C29 . 1.409(9) ?
C29 C30 . 1.390(9) ?
C29 H29 . 0.95 ?
C30 C31 . 1.407(9) ?
C30 H30 . 0.95 ?
C31 C32 . 1.369(9) ?
C31 H31 . 0.95 ?
C32 H32 . 0.95 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
P1 F3 . 1.594(4) ?
P1 F1 . 1.598(4) ?
P1 F5 . 1.598(4) ?
P1 F6 . 1.599(4) ?
P1 F4 . 1.607(4) ?
P1 F2 . 1.608(4) ?
P2 F7 . 1.557(7) ?
P2 F12 . 1.564(7) ?
P2 F11 . 1.576(5) ?
P2 F9 . 1.599(5) ?
P2 F10 . 1.611(6) ?
P2 F8 . 1.621(6) ?
N9 C36 . 1.133(12) ?
C35 C36 . 1.442(14) ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
N8 C38 . 1.156(12) ?
C37 C38 . 1.427(14) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
N7 C17 . 1.131(10) ?
C16 C17 . 1.446(13) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 Co1 N2 . . 179.2(2) ?
N5 Co1 N4 . . 80.9(2) ?
N2 Co1 N4 . . 98.6(2) ?
N5 Co1 N6 . . 81.5(2) ?
N2 Co1 N6 . . 98.9(2) ?
N4 Co1 N6 . . 162.4(2) ?
N5 Co1 N3 . . 102.7(2) ?
N2 Co1 N3 . . 77.89(19) ?
N4 Co1 N3 . . 92.4(2) ?
N6 Co1 N3 . . 92.6(2) ?
N5 Co1 N1 . . 100.8(2) ?
N2 Co1 N1 . . 78.6(2) ?
N4 Co1 N1 . . 92.86(19) ?
N6 Co1 N1 . . 89.19(19) ?
N3 Co1 N1 . . 156.4(2) ?
C8 S1 S2 . . 106.3(2) ?
C33 S2 S1 . . 103.3(3) ?
C25 S3 S4 . . 105.2(2) ?
C34 S4 S3 . . 101.5(3) ?
C1 N1 C5 . . 117.7(5) ?
C1 N1 Co1 . . 130.0(4) ?
C5 N1 Co1 . . 111.6(4) ?
C6 N2 C10 . . 119.4(5) ?
C6 N2 Co1 . . 119.7(4) ?
C10 N2 Co1 . . 120.9(4) ?
C15 N3 C11 . . 117.9(5) ?
C15 N3 Co1 . . 129.2(4) ?
C11 N3 Co1 . . 112.9(4) ?
C18 N4 C22 . . 117.7(6) ?
C18 N4 Co1 . . 127.8(5) ?
C22 N4 Co1 . . 114.4(4) ?
C23 N5 C27 . . 121.0(5) ?
C23 N5 Co1 . . 119.6(4) ?
C27 N5 Co1 . . 119.3(4) ?
C32 N6 C28 . . 118.8(6) ?
C32 N6 Co1 . . 127.9(4) ?
C28 N6 Co1 . . 113.3(4) ?
N1 C1 C2 . . 123.6(6) ?
N1 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C1 C2 C3 . . 118.3(6) ?
C1 C2 H2 . . 120.9 ?
C3 C2 H2 . . 120.9 ?
C2 C3 C4 . . 119.8(6) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C3 C4 C5 . . 118.5(6) ?
C3 C4 H4 . . 120.8 ?
C5 C4 H4 . . 120.8 ?
N1 C5 C4 . . 122.2(6) ?
N1 C5 C6 . . 114.2(5) ?
C4 C5 C6 . . 123.6(6) ?
N2 C6 C7 . . 121.6(6) ?
N2 C6 C5 . . 114.8(5) ?
C7 C6 C5 . . 123.6(6) ?
C6 C7 C8 . . 119.6(6) ?
C6 C7 H7 . . 120.2 ?
C8 C7 H7 . . 120.2 ?
C9 C8 C7 . . 118.7(6) ?
C9 C8 S1 . . 125.5(5) ?
C7 C8 S1 . . 115.8(5) ?
C10 C9 C8 . . 119.0(6) ?
C10 C9 H9 . . 120.5 ?
C8 C9 H9 . . 120.5 ?
N2 C10 C9 . . 121.8(5) ?
N2 C10 C11 . . 114.2(5) ?
C9 C10 C11 . . 124.0(6) ?
N3 C11 C12 . . 122.2(6) ?
N3 C11 C10 . . 113.6(5) ?
C12 C11 C10 . . 124.2(6) ?
C11 C12 C13 . . 119.1(6) ?
C11 C12 H12 . . 120.5 ?
C13 C12 H12 . . 120.5 ?
C14 C13 C12 . . 118.8(6) ?
C14 C13 H13 . . 120.6 ?
C12 C13 H13 . . 120.6 ?
C13 C14 C15 . . 119.3(6) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
N3 C15 C14 . . 122.7(6) ?
N3 C15 H15 . . 118.7 ?
C14 C15 H15 . . 118.7 ?
N4 C18 C19 . . 122.5(6) ?
N4 C18 H18 . . 118.7 ?
C19 C18 H18 . . 118.7 ?
C20 C19 C18 . . 119.5(6) ?
C20 C19 H19 . . 120.2 ?
C18 C19 H19 . . 120.2 ?
C19 C20 C21 . . 119.3(6) ?
C19 C20 H20 . . 120.3 ?
C21 C20 H20 . . 120.3 ?
C20 C21 C22 . . 118.3(6) ?
C20 C21 H21 . . 120.9 ?
C22 C21 H21 . . 120.9 ?
N4 C22 C21 . . 122.6(6) ?
N4 C22 C23 . . 113.1(5) ?
C21 C22 C23 . . 124.3(6) ?
N5 C23 C24 . . 120.3(6) ?
N5 C23 C22 . . 111.7(5) ?
C24 C23 C22 . . 128.0(6) ?
C23 C24 C25 . . 120.1(6) ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C24 C25 C26 . . 119.5(6) ?
C24 C25 S3 . . 116.7(5) ?
C26 C25 S3 . . 123.7(5) ?
C27 C26 C25 . . 118.2(6) ?
C27 C26 H26 . . 120.9 ?
C25 C26 H26 . . 120.9 ?
N5 C27 C26 . . 120.9(6) ?
N5 C27 C28 . . 110.9(5) ?
C26 C27 C28 . . 128.0(6) ?
N6 C28 C29 . . 121.3(6) ?
N6 C28 C27 . . 114.8(6) ?
C29 C28 C27 . . 123.9(6) ?
C30 C29 C28 . . 119.5(6) ?
C30 C29 H29 . . 120.3 ?
C28 C29 H29 . . 120.3 ?
C29 C30 C31 . . 117.9(6) ?
C29 C30 H30 . . 121.1 ?
C31 C30 H30 . . 121.1 ?
C32 C31 C30 . . 119.5(6) ?
C32 C31 H31 . . 120.3 ?
C30 C31 H31 . . 120.3 ?
N6 C32 C31 . . 122.9(6) ?
N6 C32 H32 . . 118.5 ?
C31 C32 H32 . . 118.5 ?
S2 C33 H33A . . 109.5 ?
S2 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
S2 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
S4 C34 H34A . . 109.5 ?
S4 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
S4 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
F3 P1 F1 . . 89.6(2) ?
F3 P1 F5 . . 179.3(3) ?
F1 P1 F5 . . 89.7(2) ?
F3 P1 F6 . . 89.6(2) ?
F1 P1 F6 . . 89.6(2) ?
F5 P1 F6 . . 90.2(2) ?
F3 P1 F4 . . 90.5(2) ?
F1 P1 F4 . . 90.1(2) ?
F5 P1 F4 . . 89.8(2) ?
F6 P1 F4 . . 179.7(3) ?
F3 P1 F2 . . 90.6(2) ?
F1 P1 F2 . . 179.6(3) ?
F5 P1 F2 . . 90.1(3) ?
F6 P1 F2 . . 90.7(2) ?
F4 P1 F2 . . 89.6(2) ?
F7 P2 F12 . . 94.9(5) ?
F7 P2 F11 . . 89.4(4) ?
F12 P2 F11 . . 90.7(5) ?
F7 P2 F9 . . 89.2(4) ?
F12 P2 F9 . . 90.7(5) ?
F11 P2 F9 . . 178.1(3) ?
F7 P2 F10 . . 91.6(4) ?
F12 P2 F10 . . 173.6(5) ?
F11 P2 F10 . . 89.4(3) ?
F9 P2 F10 . . 89.3(3) ?
F7 P2 F8 . . 176.6(5) ?
F12 P2 F8 . . 87.5(4) ?
F11 P2 F8 . . 92.9(4) ?
F9 P2 F8 . . 88.4(4) ?
F10 P2 F8 . . 86.1(4) ?
C36 C35 H35A . . 109.5 ?
C36 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C36 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
N9 C36 C35 . . 178.1(11) ?
C38 C37 H37A . . 109.5 ?
C38 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C38 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
N8 C38 C37 . . 178.1(11) ?
C17 C16 H16A . . 109.5 ?
C17 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C17 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N7 C17 C16 . . 178.1(10) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N4 Co1 N5 C23 . . . . -3.9(4) ?
N6 Co1 N5 C23 . . . . 174.8(4) ?
N3 Co1 N5 C23 . . . . -94.4(4) ?
N1 Co1 N5 C23 . . . . 87.3(4) ?
N4 Co1 N5 C27 . . . . 179.3(4) ?
N6 Co1 N5 C27 . . . . -2.0(4) ?
N3 Co1 N5 C27 . . . . 88.8(4) ?
N1 Co1 N5 C27 . . . . -89.5(4) ?
C5 N1 C1 C2 . . . . -1.0(9) ?
Co1 N1 C1 C2 . . . . 167.6(5) ?
N1 C1 C2 C3 . . . . -0.7(10) ?
C1 C2 C3 C4 . . . . 1.3(10) ?
C2 C3 C4 C5 . . . . -0.2(10) ?
C1 N1 C5 C4 . . . . 2.3(9) ?
Co1 N1 C5 C4 . . . . -168.4(5) ?
C1 N1 C5 C6 . . . . -177.8(5) ?
Co1 N1 C5 C6 . . . . 11.6(7) ?
C3 C4 C5 N1 . . . . -1.7(10) ?
C3 C4 C5 C6 . . . . 178.3(6) ?
C10 N2 C6 C7 . . . . 0.9(9) ?
Co1 N2 C6 C7 . . . . -179.3(5) ?
C10 N2 C6 C5 . . . . -178.4(5) ?
Co1 N2 C6 C5 . . . . 1.4(7) ?
N1 C5 C6 N2 . . . . -9.1(8) ?
C4 C5 C6 N2 . . . . 170.8(6) ?
N1 C5 C6 C7 . . . . 171.6(6) ?
C4 C5 C6 C7 . . . . -8.5(10) ?
N2 C6 C7 C8 . . . . -0.8(10) ?
C5 C6 C7 C8 . . . . 178.5(6) ?
C6 C7 C8 C9 . . . . 0.9(10) ?
C6 C7 C8 S1 . . . . -178.1(5) ?
S2 S1 C8 C9 . . . . 12.2(7) ?
S2 S1 C8 C7 . . . . -168.9(5) ?
C7 C8 C9 C10 . . . . -1.1(10) ?
S1 C8 C9 C10 . . . . 177.8(5) ?
C6 N2 C10 C9 . . . . -1.1(9) ?
Co1 N2 C10 C9 . . . . 179.1(5) ?
C6 N2 C10 C11 . . . . 176.2(5) ?
Co1 N2 C10 C11 . . . . -3.5(7) ?
C8 C9 C10 N2 . . . . 1.3(10) ?
C8 C9 C10 C11 . . . . -175.9(6) ?
C15 N3 C11 C12 . . . . 2.4(9) ?
Co1 N3 C11 C12 . . . . -175.6(5) ?
C15 N3 C11 C10 . . . . -175.6(5) ?
Co1 N3 C11 C10 . . . . 6.3(7) ?
N2 C10 C11 N3 . . . . -2.4(8) ?
C9 C10 C11 N3 . . . . 174.9(6) ?
N2 C10 C11 C12 . . . . 179.6(6) ?
C9 C10 C11 C12 . . . . -3.1(10) ?
N3 C11 C12 C13 . . . . -2.8(10) ?
C10 C11 C12 C13 . . . . 175.1(6) ?
C11 C12 C13 C14 . . . . 0.6(10) ?
C12 C13 C14 C15 . . . . 1.6(10) ?
C11 N3 C15 C14 . . . . 0.0(9) ?
Co1 N3 C15 C14 . . . . 177.7(5) ?
C13 C14 C15 N3 . . . . -2.0(10) ?
C22 N4 C18 C19 . . . . -0.8(9) ?
Co1 N4 C18 C19 . . . . -177.4(5) ?
N4 C18 C19 C20 . . . . 1.3(10) ?
C18 C19 C20 C21 . . . . -1.1(9) ?
C19 C20 C21 C22 . . . . 0.5(9) ?
C18 N4 C22 C21 . . . . 0.2(8) ?
Co1 N4 C22 C21 . . . . 177.2(4) ?
C18 N4 C22 C23 . . . . 179.8(5) ?
Co1 N4 C22 C23 . . . . -3.2(6) ?
C20 C21 C22 N4 . . . . 0.0(9) ?
C20 C21 C22 C23 . . . . -179.5(6) ?
C27 N5 C23 C24 . . . . 0.8(8) ?
Co1 N5 C23 C24 . . . . -175.9(4) ?
C27 N5 C23 C22 . . . . 180.0(5) ?
Co1 N5 C23 C22 . . . . 3.2(6) ?
N4 C22 C23 N5 . . . . 0.2(7) ?
C21 C22 C23 N5 . . . . 179.8(5) ?
N4 C22 C23 C24 . . . . 179.3(6) ?
C21 C22 C23 C24 . . . . -1.2(10) ?
N5 C23 C24 C25 . . . . 0.0(9) ?
C22 C23 C24 C25 . . . . -179.0(5) ?
C23 C24 C25 C26 . . . . -0.2(8) ?
C23 C24 C25 S3 . . . . 178.5(4) ?
S4 S3 C25 C24 . . . . 179.6(4) ?
S4 S3 C25 C26 . . . . -1.8(5) ?
C24 C25 C26 C27 . . . . -0.4(8) ?
S3 C25 C26 C27 . . . . -179.0(4) ?
C23 N5 C27 C26 . . . . -1.4(8) ?
Co1 N5 C27 C26 . . . . 175.3(4) ?
C23 N5 C27 C28 . . . . -176.7(5) ?
Co1 N5 C27 C28 . . . . 0.1(6) ?
C25 C26 C27 N5 . . . . 1.2(8) ?
C25 C26 C27 C28 . . . . 175.5(5) ?
C32 N6 C28 C29 . . . . -4.3(8) ?
Co1 N6 C28 C29 . . . . 176.8(4) ?
C32 N6 C28 C27 . . . . 174.3(5) ?
Co1 N6 C28 C27 . . . . -4.6(6) ?
N5 C27 C28 N6 . . . . 3.1(7) ?
C26 C27 C28 N6 . . . . -171.8(6) ?
N5 C27 C28 C29 . . . . -178.4(5) ?
C26 C27 C28 C29 . . . . 6.8(9) ?
N6 C28 C29 C30 . . . . 2.0(9) ?
C27 C28 C29 C30 . . . . -176.4(5) ?
C28 C29 C30 C31 . . . . 1.8(9) ?
C29 C30 C31 C32 . . . . -3.3(9) ?
C28 N6 C32 C31 . . . . 2.8(9) ?
Co1 N6 C32 C31 . . . . -178.5(5) ?
C30 C31 C32 N6 . . . . 1.1(9) ?

####################################################################### 
# 
# 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_C32H26F12FeN6P2S4
_database_code_depnum_ccdc_archive 'CCDC 2220467'
loop_
_audit_author_name
_audit_author_address
'Thomas Saal'
;University of Southern California
United States of America
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_chemical_name_systematic        
Iron(II)-bis(4?-(methyldisulfide)-2,2?:6?,2??-terpyridine)
_chemical_name_common            'FeSS, [Fe(tpySS)2](PF6)2'
_chemical_formula_moiety         'C32 H26 Fe N6 S4, 2(F6 P),C2 H3 N [+ solvent]'
_chemical_formula_sum            'C34 H29 F12 Fe N7 P2 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1009.67
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.7953(2)
_cell_length_b                   33.8428(8)
_cell_length_c                   14.0963(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.314(2)
_cell_angle_gamma                90
_cell_volume                     4192.45(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5578
_cell_measurement_theta_min      3.3988
_cell_measurement_theta_max      69.4580
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear red'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.044
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128

_exptl_absorpt_coefficient_mu    6.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.527141
_exptl_absorpt_correction_T_max  0.753299

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'IuS microsource'
_diffrn_source_type              ?

_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multi-layer optics'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            7951
_diffrn_reflns_av_R_equivalents  0.1455
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_full        70.07
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             7951
_reflns_number_gt                6858
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1416
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_refine_ls_number_reflns         7951
_refine_ls_number_parameters     1118
_refine_ls_number_restraints     101
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+11.3694P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.490(16)

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.119 -0.087 0.546 162 50 ' '
2 -0.120 0.413 0.454 162 50 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 4 acetonitrile molecules which have been treated as a 
diffuse contribution to the overall scattering without specific atom positions by 
SQUEEZE/PLATON.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.59945(14) 0.35863(6) 0.95509(8) 0.0159(3) Uani d . . . 1.0 . .
S S1 0.4793(3) 0.17358(7) 0.90145(15) 0.0258(5) Uani d . . . 1.0 . .
S S2 0.3707(3) 0.16516(7) 0.77311(16) 0.0277(5) Uani d . . . 1.0 . .
S S3 0.7889(3) 0.54060(7) 0.99420(17) 0.0309(5) Uani d . . . 1.0 . .
S S4 0.6208(3) 0.57000(7) 1.05937(17) 0.0319(5) Uani d . . . 1.0 . .
N N1 0.6760(8) 0.3387(2) 1.0801(5) 0.0196(15) Uani d . . . 1.0 . .
N N2 0.5527(8) 0.3050(2) 0.9394(5) 0.0213(16) Uani d . . . 1.0 . .
N N3 0.5110(7) 0.3606(2) 0.8255(5) 0.0180(14) Uani d . . . 1.0 . .
N N4 0.4070(7) 0.3787(2) 1.0100(5) 0.0180(15) Uani d . . . 1.0 . .
N N5 0.6508(8) 0.4121(2) 0.9684(5) 0.0198(15) Uani d . . . 1.0 . .
N N6 0.8046(7) 0.3571(2) 0.9005(4) 0.0211(15) Uani d . . . 1.0 . .
C C1 0.7379(9) 0.3598(3) 1.1524(6) 0.0216(18) Uani d . . . 1.0 . .
H H1 0.744851 0.387635 1.145483 0.026 Uiso calc U . R 1.0 . .
C C2 0.7914(10) 0.3431(3) 1.2352(6) 0.028(2) Uani d . . . 1.0 . .
H H2 0.834084 0.359218 1.284682 0.034 Uiso calc U . R 1.0 . .
C C3 0.7831(10) 0.3022(3) 1.2468(6) 0.025(2) Uani d . . . 1.0 . .
H H3 0.82038 0.289926 1.303671 0.03 Uiso calc U . R 1.0 . .
C C4 0.7183(9) 0.2798(3) 1.1724(6) 0.0202(19) Uani d . . . 1.0 . .
H H4 0.71023 0.251935 1.177344 0.024 Uiso calc U . R 1.0 . .
C C5 0.6660(9) 0.2994(3) 1.0909(6) 0.0187(18) Uani d . . . 1.0 . .
C C6 0.5923(9) 0.2787(2) 1.0090(6) 0.0166(17) Uani d U . . 1.0 . .
C C7 0.5691(9) 0.2390(3) 0.9972(6) 0.0188(18) Uani d U . . 1.0 . .
H H7 0.59843 0.221055 1.046419 0.023 Uiso calc U . R 1.0 . .
C C8 0.5003(8) 0.2249(3) 0.9103(6) 0.0199(17) Uani d U . . 1.0 . .
C C9 0.4587(9) 0.2528(3) 0.8401(6) 0.0222(18) Uani d U . . 1.0 . .
H H9 0.411357 0.244591 0.78168 0.027 Uiso calc U . R 1.0 . .
C C10 0.4870(9) 0.2919(3) 0.8569(6) 0.0190(18) Uani d U . . 1.0 . .
C C11 0.4622(8) 0.3250(3) 0.7887(5) 0.0158(17) Uani d . . . 1.0 . .
C C12 0.4006(9) 0.3210(3) 0.6966(5) 0.0190(18) Uani d . . . 1.0 . .
H H12 0.367308 0.296066 0.672638 0.023 Uiso calc U . R 1.0 . .
C C13 0.3898(10) 0.3548(3) 0.6413(6) 0.0245(19) Uani d . . . 1.0 . .
H H13 0.347755 0.353016 0.578259 0.029 Uiso calc U . R 1.0 . .
C C14 0.4388(10) 0.3910(3) 0.6755(6) 0.024(2) Uani d . . . 1.0 . .
H H14 0.432363 0.414105 0.637239 0.029 Uiso calc U . R 1.0 . .
C C15 0.4983(9) 0.3923(3) 0.7692(5) 0.0188(18) Uani d . . . 1.0 . .
H H15 0.531439 0.417114 0.794105 0.023 Uiso calc U . R 1.0 . .
C C16 0.1757(11) 0.1743(4) 0.7991(8) 0.043(3) Uani d . . . 1.0 . .
H H16A 0.115432 0.177631 0.739612 0.064 Uiso calc U . R 1.0 . .
H H16B 0.169208 0.198447 0.837233 0.064 Uiso calc U . R 1.0 . .
H H16C 0.136008 0.151959 0.834603 0.064 Uiso calc U . R 1.0 . .
C C17 0.2821(9) 0.3577(3) 1.0262(5) 0.0188(17) Uani d . . . 1.0 . .
H H17 0.280026 0.330372 1.011068 0.023 Uiso calc U . R 1.0 . .
C C18 0.1564(10) 0.3748(3) 1.0644(6) 0.0225(19) Uani d . . . 1.0 . .
H H18 0.069547 0.359236 1.076651 0.027 Uiso calc U . R 1.0 . .
C C19 0.1569(10) 0.4148(3) 1.0847(6) 0.024(2) Uani d . . . 1.0 . .
H H19 0.070119 0.427103 1.109714 0.029 Uiso calc U . R 1.0 . .
C C20 0.2865(9) 0.4363(3) 1.0679(6) 0.030(2) Uani d . . . 1.0 . .
H H20 0.291321 0.463683 1.082789 0.036 Uiso calc U . R 1.0 . .
C C21 0.4079(9) 0.4178(3) 1.0295(6) 0.0179(17) Uani d . . . 1.0 . .
C C22 0.5515(9) 0.4383(3) 1.0055(6) 0.027(2) Uani d . . . 1.0 . .
C C23 0.5863(10) 0.4778(3) 1.0153(6) 0.0213(18) Uani d . . . 1.0 . .
H H23 0.51577 0.495437 1.042135 0.026 Uiso calc U . R 1.0 . .
C C24 0.7259(9) 0.4918(3) 0.9855(5) 0.0202(18) Uani d . . . 1.0 . .
C C25 0.8273(10) 0.4642(3) 0.9460(6) 0.0211(18) Uani d . . . 1.0 . .
H H25 0.923504 0.472786 0.925536 0.025 Uiso calc U . R 1.0 . .
C C26 0.7867(9) 0.4254(2) 0.9372(5) 0.0172(17) Uani d U . . 1.0 . .
C C27 0.8715(9) 0.3937(3) 0.8946(5) 0.0166(17) Uani d U . . 1.0 . .
C C28 1.0064(9) 0.3988(3) 0.8470(6) 0.0236(18) Uani d U . . 1.0 . .
H H28 1.049309 0.424365 0.840445 0.028 Uiso calc U . R 1.0 . .
C C29 1.0767(10) 0.3660(3) 0.8097(6) 0.0268(19) Uani d U . . 1.0 . .
H H29 1.169398 0.368685 0.777986 0.032 Uiso calc U . R 1.0 . .
C C30 1.0101(10) 0.3291(3) 0.8191(6) 0.0247(19) Uani d U . . 1.0 . .
H H30 1.057283 0.306323 0.794096 0.03 Uiso calc U . R 1.0 . .
C C31 0.8755(9) 0.3256(3) 0.8648(6) 0.0215(17) Uani d U . . 1.0 . .
H H31 0.831344 0.300169 0.871299 0.026 Uiso calc U . R 1.0 . .
C C45 0.6639(12) 0.5585(3) 1.1828(7) 0.037(2) Uani d . . . 1.0 . .
H H45A 0.657426 0.529888 1.192287 0.055 Uiso calc U . R 1.0 . .
H H45B 0.590634 0.571832 1.222454 0.055 Uiso calc U . R 1.0 . .
H H45C 0.766976 0.567594 1.200461 0.055 Uiso calc U . R 1.0 . .
P P1 0.0895(2) 0.24728(7) 1.04143(16) 0.0226(5) Uani d . . . 1.0 . .
F F1 -0.0597(6) 0.23316(19) 0.9824(5) 0.0459(16) Uani d . . . 1.0 . .
F F2 0.2403(6) 0.26223(18) 1.0991(4) 0.0387(14) Uani d . . . 1.0 . .
F F3 0.0211(7) 0.23131(19) 1.1376(4) 0.0414(14) Uani d . . . 1.0 . .
F F4 0.1688(6) 0.20552(16) 1.0253(4) 0.0315(12) Uani d . . . 1.0 . .
F F5 0.1599(6) 0.26382(18) 0.9462(4) 0.0378(14) Uani d . . . 1.0 . .
F F6 0.0124(5) 0.28951(16) 1.0576(4) 0.0269(11) Uani d . . . 1.0 . .
Fe Fe2 0.41981(14) 0.64438(7) 0.53688(9) 0.0179(3) Uani d . . . 1.0 . .
C C40 0.3187(15) 0.5114(4) 0.5020(8) 0.050(3) Uani d . . . 1.0 . .
S S5 0.251(2) 0.4614(3) 0.5074(8) 0.049(3) Uani d U P . 0.60(3) A 1
S S6 0.409(2) 0.4338(3) 0.4301(6) 0.055(3) Uani d U P . 0.60(3) A 1
C C62 0.329(4) 0.4402(8) 0.3103(15) 0.061(7) Uani d U P . 0.60(3) A 1
H H62A 0.265144 0.463986 0.307701 0.092 Uiso calc U P R 0.60(3) A 1
H H62B 0.266287 0.417116 0.292686 0.092 Uiso calc U P R 0.60(3) A 1
H H62C 0.410978 0.442898 0.265993 0.092 Uiso calc U P R 0.60(3) A 1
S S6B 0.482(3) 0.4346(3) 0.4221(9) 0.042(3) Uani d U P . 0.40(3) A 2
S S5B 0.2978(19) 0.4591(4) 0.4807(15) 0.041(3) Uani d U P . 0.40(3) A 2
C C62B 0.435(5) 0.4383(10) 0.298(2) 0.054(9) Uani d U P . 0.40(3) A 2
H H62D 0.360881 0.417719 0.279289 0.081 Uiso calc U P R 0.40(3) A 2
H H62E 0.526933 0.434849 0.261555 0.081 Uiso calc U P R 0.40(3) A 2
H H62F 0.390632 0.464346 0.283673 0.081 Uiso calc U P R 0.40(3) A 2
S S7 0.5236(2) 0.82866(7) 0.61094(15) 0.0250(5) Uani d . . . 1.0 . .
S S8 0.6274(3) 0.83472(7) 0.74126(15) 0.0255(5) Uani d . . . 1.0 . .
N N7 0.6108(8) 0.6280(2) 0.4799(5) 0.0247(17) Uani d . . . 1.0 . .
N N8 0.3758(9) 0.5906(3) 0.5189(5) 0.0293(19) Uani d . . . 1.0 . .
N N9 0.2152(7) 0.6432(2) 0.5911(5) 0.0210(15) Uani d . . . 1.0 . .
N N10 0.3380(7) 0.6660(2) 0.4146(5) 0.0193(15) Uani d . . . 1.0 . .
N N11 0.4619(7) 0.6978(2) 0.5596(5) 0.0205(16) Uani d . . . 1.0 . .
N N12 0.5157(7) 0.6404(2) 0.6670(5) 0.0213(15) Uani d . . . 1.0 . .
C C02U 0.8674(13) 0.5950(4) 0.4017(7) 0.046(3) Uani d . . . 1.0 . .
H H02U 0.955223 0.584007 0.374665 0.055 Uiso calc U . R 1.0 . .
C C32 0.8644(10) 0.6344(4) 0.4256(6) 0.034(3) Uani d . . . 1.0 . .
H H32 0.949192 0.650966 0.415199 0.04 Uiso calc U . R 1.0 . .
C C33 0.1386(10) 0.6732(3) 0.6276(6) 0.026(2) Uani d . . . 1.0 . .
H H33 0.180877 0.698944 0.623711 0.031 Uiso calc U . R 1.0 . .
C C34 0.0009(11) 0.6689(4) 0.6707(7) 0.040(3) Uani d . . . 1.0 . .
H H34 -0.051783 0.690943 0.695092 0.048 Uiso calc U . R 1.0 . .
C C35 -0.0560(11) 0.6311(4) 0.6767(7) 0.038(3) Uani d U . . 1.0 . .
H H35 -0.147732 0.626521 0.708256 0.045 Uiso calc U . R 1.0 . .
C C36 0.0178(10) 0.6003(3) 0.6378(7) 0.034(2) Uani d . . . 1.0 . .
H H36 -0.024402 0.574493 0.640074 0.041 Uiso calc U . R 1.0 . .
C C37 0.1533(10) 0.6063(3) 0.5953(6) 0.026(2) Uani d U . . 1.0 . .
C C38 0.2443(10) 0.5753(3) 0.5522(6) 0.028(2) Uani d U . . 1.0 . .
C C39 0.2130(13) 0.5356(3) 0.5447(8) 0.040(3) Uani d . . . 1.0 . .
H H39 0.121806 0.524937 0.567973 0.048 Uiso calc U . R 1.0 . .
C C41 0.4497(12) 0.5271(3) 0.4684(7) 0.034(2) Uani d U . . 1.0 . .
H H41 0.520592 0.510753 0.437936 0.041 Uiso calc U . R 1.0 . .
C C42 0.4770(11) 0.5667(3) 0.4792(6) 0.026(2) Uani d . . . 1.0 . .
C C43 0.6150(11) 0.5889(3) 0.4561(6) 0.032(2) Uani d . . . 1.0 . .
C C44 0.7416(12) 0.5711(3) 0.4171(7) 0.039(3) Uani d U . . 1.0 . .
H H44 0.741913 0.54379 0.40166 0.047 Uiso calc U . R 1.0 . .
C C46 0.7346(10) 0.6492(3) 0.4653(6) 0.029(2) Uani d . . . 1.0 . .
H H46 0.734104 0.676266 0.483086 0.035 Uiso calc U . R 1.0 . .
C C47 0.2756(9) 0.6458(3) 0.3414(6) 0.0237(19) Uani d . . . 1.0 . .
H H47 0.271122 0.617791 0.34504 0.028 Uiso calc U . R 1.0 . .
C C48 0.2172(9) 0.6646(3) 0.2601(5) 0.0206(18) Uani d . . . 1.0 . .
H H48 0.17321 0.649561 0.209104 0.025 Uiso calc U . R 1.0 . .
C C49 0.2239(9) 0.7052(3) 0.2544(6) 0.0228(19) Uani d . . . 1.0 . .
H H49 0.181973 0.718397 0.199991 0.027 Uiso calc U . R 1.0 . .
C C50 0.2911(9) 0.7264(3) 0.3274(6) 0.0204(18) Uani d U . . 1.0 . .
H H50 0.299329 0.754317 0.323629 0.024 Uiso calc U . R 1.0 . .
C C51 0.3477(9) 0.7058(3) 0.4082(5) 0.0172(17) Uani d . . . 1.0 . .
C C52 0.4168(9) 0.7257(3) 0.4929(5) 0.0181(18) Uani d . . . 1.0 . .
C C53 0.4345(9) 0.7652(3) 0.5108(6) 0.0191(18) Uani d . . . 1.0 . .
H H53 0.401606 0.784201 0.464902 0.023 Uiso calc U . R 1.0 . .
C C54 0.5013(10) 0.7771(3) 0.5970(6) 0.025(2) Uani d . . . 1.0 . .
C C55 0.5450(9) 0.7492(3) 0.6642(5) 0.0198(18) Uani d . . . 1.0 . .
H H55 0.589691 0.757238 0.723549 0.024 Uiso calc U . R 1.0 . .
C C56 0.5236(8) 0.7096(3) 0.6446(5) 0.0155(17) Uani d . . . 1.0 . .
C C57 0.5571(9) 0.6755(3) 0.7059(6) 0.0216(19) Uani d . . . 1.0 . .
C C58 0.6210(10) 0.6774(3) 0.7966(6) 0.025(2) Uani d . . . 1.0 . .
H H58 0.649181 0.702305 0.822872 0.03 Uiso calc U . R 1.0 . .
C C59 0.6447(9) 0.6434(3) 0.8500(5) 0.0220(18) Uani d . . . 1.0 . .
H H59 0.688456 0.644538 0.912659 0.026 Uiso calc U . R 1.0 . .
C C60 0.6020(9) 0.6076(3) 0.8084(6) 0.0228(19) Uani d . . . 1.0 . .
H H60 0.616663 0.583668 0.842725 0.027 Uiso calc U . R 1.0 . .
C C61 0.5375(10) 0.6068(3) 0.7160(6) 0.0224(19) Uani d . . . 1.0 . .
H H61 0.508882 0.582233 0.687838 0.027 Uiso calc U . R 1.0 . .
C C63 0.8243(11) 0.8234(4) 0.7160(7) 0.038(3) Uani d . . . 1.0 . .
H H63A 0.830859 0.796359 0.691814 0.057 Uiso calc U . R 1.0 . .
H H63B 0.888034 0.825943 0.774331 0.057 Uiso calc U . R 1.0 . .
H H63C 0.85998 0.841924 0.668216 0.057 Uiso calc U . R 1.0 . .
P P2 0.7622(3) 0.49524(8) 0.67685(18) 0.0302(6) Uani d . . . 1.0 . .
F F7 0.7312(9) 0.5375(2) 0.6283(6) 0.073(2) Uani d . . . 1.0 . .
F F8 0.7925(9) 0.4543(2) 0.7264(5) 0.067(2) Uani d . . . 1.0 . .
F F9 0.6527(10) 0.4742(2) 0.6017(6) 0.089(3) Uani d . . . 1.0 . .
F F10 0.6314(10) 0.5024(3) 0.7468(8) 0.117(4) Uani d . . . 1.0 . .
F F12 0.8971(9) 0.4887(3) 0.6095(6) 0.091(3) Uani d . . . 1.0 . .
F F017 0.8751(8) 0.5172(2) 0.7506(4) 0.065(2) Uani d . . . 1.0 . .
P P3 0.1901(3) 0.54796(8) 0.17845(17) 0.0346(6) Uani d . . . 1.0 . .
F F13 0.1893(8) 0.5442(2) 0.0647(4) 0.0542(16) Uani d . . . 1.0 . .
F F14 0.1930(7) 0.55223(18) 0.2923(4) 0.0440(14) Uani d . . . 1.0 . .
F F15 0.0805(7) 0.51165(18) 0.1835(4) 0.0485(15) Uani d . . . 1.0 . .
F F16 0.3328(7) 0.51953(18) 0.1859(5) 0.0501(15) Uani d . . . 1.0 . .
F F17 0.3038(6) 0.58550(18) 0.1725(4) 0.0454(14) Uani d . . . 1.0 . .
F F18 0.0492(6) 0.57797(18) 0.1697(4) 0.0471(14) Uani d . . . 1.0 . .
P P4 -0.0716(3) 0.75975(9) 0.46196(18) 0.0367(7) Uani d . . . 1.0 . .
F F19 -0.2109(10) 0.7442(2) 0.3921(6) 0.082(3) Uani d . . . 1.0 . .
F F20 0.0606(8) 0.7736(3) 0.5318(6) 0.074(2) Uani d . . . 1.0 . .
F F21 0.0104(7) 0.7182(2) 0.4481(4) 0.0500(17) Uani d . . . 1.0 . .
F F22 -0.1552(8) 0.7417(2) 0.5498(5) 0.066(2) Uani d . . . 1.0 . .
F F23 -0.1553(7) 0.8011(2) 0.4753(5) 0.0504(17) Uani d . . . 1.0 . .
F F24 0.0078(12) 0.7775(2) 0.3741(6) 0.101(4) Uani d . . . 1.0 . .
N N13 0.2759(13) 0.4676(4) -0.1662(9) 0.074(4) Uani d . . . 1.0 . .
C C64 0.2398(19) 0.5435(5) -0.1602(10) 0.084(5) Uani d . . . 1.0 . .
H H64A 0.135441 0.548758 -0.141853 0.127 Uiso calc U . R 1.0 . .
H H64B 0.256316 0.555515 -0.222155 0.127 Uiso calc U . R 1.0 . .
H H64C 0.311671 0.554695 -0.112622 0.127 Uiso calc U . R 1.0 . .
C C65 0.2632(14) 0.5013(4) -0.1661(9) 0.050(3) Uani d . . . 1.0 . .
N N16 0.2696(10) 0.6626(4) 0.8487(8) 0.060(3) Uani d . . . 1.0 . .
C C70 0.0881(15) 0.6328(4) 0.9718(11) 0.068(4) Uani d . . . 1.0 . .
H H70A 0.145583 0.627777 1.031565 0.102 Uiso calc U . R 1.0 . .
H H70B 0.043431 0.607968 0.947928 0.102 Uiso calc U . R 1.0 . .
H H70C 0.006803 0.651846 0.982641 0.102 Uiso calc U . R 1.0 . .
C C71 0.1884(11) 0.6484(3) 0.9030(7) 0.038(2) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N2 . 1.872(9) ?
Fe1 N5 . 1.874(8) ?
Fe1 N3 . 1.957(7) ?
Fe1 N1 . 1.980(7) ?
Fe1 N6 . 1.990(7) ?
Fe1 N4 . 2.008(7) ?
S1 C8 . 1.751(9) ?
S1 S2 . 2.032(3) ?
S2 C16 . 1.795(10) ?
S3 C24 . 1.745(10) ?
S3 S4 . 2.032(4) ?
S4 C45 . 1.808(10) ?
N1 C5 . 1.340(11) ?
N1 C1 . 1.342(11) ?
N2 C10 . 1.352(11) ?
N2 C6 . 1.361(11) ?
N3 C15 . 1.338(11) ?
N3 C11 . 1.374(11) ?
N4 C17 . 1.336(11) ?
N4 C21 . 1.350(11) ?
N5 C22 . 1.364(11) ?
N5 C26 . 1.366(11) ?
N6 C31 . 1.345(11) ?
N6 C27 . 1.373(11) ?
C1 C2 . 1.363(13) ?
C1 H1 . 0.95 ?
C2 C3 . 1.397(14) ?
C2 H2 . 0.95 ?
C3 C4 . 1.396(12) ?
C3 H3 . 0.95 ?
C4 C5 . 1.388(12) ?
C4 H4 . 0.95 ?
C5 C6 . 1.478(11) ?
C6 C7 . 1.367(12) ?
C7 C8 . 1.427(12) ?
C7 H7 . 0.95 ?
C8 C9 . 1.405(13) ?
C9 C10 . 1.364(13) ?
C9 H9 . 0.95 ?
C10 C11 . 1.487(12) ?
C11 C12 . 1.393(11) ?
C12 C13 . 1.386(13) ?
C12 H12 . 0.95 ?
C13 C14 . 1.380(13) ?
C13 H13 . 0.95 ?
C14 C15 . 1.402(11) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.377(12) ?
C17 H17 . 0.95 ?
C18 C19 . 1.381(13) ?
C18 H18 . 0.95 ?
C19 C20 . 1.383(13) ?
C19 H19 . 0.95 ?
C20 C21 . 1.368(12) ?
C20 H20 . 0.95 ?
C21 C22 . 1.493(12) ?
C22 C23 . 1.376(13) ?
C23 C24 . 1.396(12) ?
C23 H23 . 0.95 ?
C24 C25 . 1.421(12) ?
C25 C26 . 1.367(12) ?
C25 H25 . 0.95 ?
C26 C27 . 1.450(11) ?
C27 C28 . 1.397(11) ?
C28 C29 . 1.385(13) ?
C28 H28 . 0.95 ?
C29 C30 . 1.387(14) ?
C29 H29 . 0.95 ?
C30 C31 . 1.375(12) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
P1 F4 . 1.597(6) ?
P1 F1 . 1.598(6) ?
P1 F3 . 1.600(5) ?
P1 F6 . 1.602(6) ?
P1 F5 . 1.602(5) ?
P1 F2 . 1.608(6) ?
Fe2 N11 . 1.872(9) ?
Fe2 N8 . 1.876(9) ?
Fe2 N7 . 1.971(7) ?
Fe2 N10 . 1.980(7) ?
Fe2 N9 . 1.983(7) ?
Fe2 N12 . 1.992(7) ?
C40 C41 . 1.371(17) ?
C40 C39 . 1.393(17) ?
C40 S5 . 1.797(16) ?
C40 S5B . 1.805(19) ?
S5 S6 . 2.033(11) ?
S6 C62 . 1.82(2) ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
S6B C62B . 1.79(3) ?
S6B S5B . 2.028(14) ?
C62B H62D . 0.98 ?
C62B H62E . 0.98 ?
C62B H62F . 0.98 ?
S7 C54 . 1.767(11) ?
S7 S8 . 2.029(3) ?
S8 C63 . 1.823(10) ?
N7 C46 . 1.327(12) ?
N7 C43 . 1.365(13) ?
N8 C42 . 1.342(12) ?
N8 C38 . 1.367(12) ?
N9 C33 . 1.334(12) ?
N9 C37 . 1.364(12) ?
N10 C47 . 1.336(11) ?
N10 C51 . 1.354(11) ?
N11 C56 . 1.355(10) ?
N11 C52 . 1.378(11) ?
N12 C61 . 1.342(11) ?
N12 C57 . 1.350(12) ?
C02U C32 . 1.376(16) ?
C02U C44 . 1.393(17) ?
C02U H02U . 0.95 ?
C32 C46 . 1.386(13) ?
C32 H32 . 0.95 ?
C33 C34 . 1.385(13) ?
C33 H33 . 0.95 ?
C34 C35 . 1.378(16) ?
C34 H34 . 0.95 ?
C35 C36 . 1.354(15) ?
C35 H35 . 0.95 ?
C36 C37 . 1.370(13) ?
C36 H36 . 0.95 ?
C37 C38 . 1.466(14) ?
C38 C39 . 1.375(14) ?
C39 H39 . 0.95 ?
C41 C42 . 1.368(13) ?
C41 H41 . 0.95 ?
C42 C43 . 1.475(14) ?
C43 C44 . 1.398(13) ?
C44 H44 . 0.95 ?
C46 H46 . 0.95 ?
C47 C48 . 1.390(12) ?
C47 H47 . 0.95 ?
C48 C49 . 1.378(13) ?
C48 H48 . 0.95 ?
C49 C50 . 1.369(13) ?
C49 H49 . 0.95 ?
C50 C51 . 1.409(11) ?
C50 H50 . 0.95 ?
C51 C52 . 1.481(11) ?
C52 C53 . 1.367(13) ?
C53 C54 . 1.387(13) ?
C53 H53 . 0.95 ?
C54 C55 . 1.380(12) ?
C55 C56 . 1.380(12) ?
C55 H55 . 0.95 ?
C56 C57 . 1.465(12) ?
C57 C58 . 1.377(12) ?
C58 C59 . 1.385(13) ?
C58 H58 . 0.95 ?
C59 C60 . 1.392(13) ?
C59 H59 . 0.95 ?
C60 C61 . 1.399(12) ?
C60 H60 . 0.95 ?
C61 H61 . 0.95 ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
P2 F10 . 1.564(8) ?
P2 F12 . 1.565(7) ?
P2 F8 . 1.569(7) ?
P2 F9 . 1.573(7) ?
P2 F017 . 1.592(6) ?
P2 F7 . 1.603(7) ?
P3 F15 . 1.565(6) ?
P3 F16 . 1.582(6) ?
P3 F18 . 1.603(6) ?
P3 F13 . 1.608(6) ?
P3 F14 . 1.611(6) ?
P3 F17 . 1.621(6) ?
P4 F20 . 1.565(7) ?
P4 F24 . 1.566(7) ?
P4 F22 . 1.587(7) ?
P4 F23 . 1.596(7) ?
P4 F21 . 1.596(7) ?
P4 F19 . 1.628(8) ?
N13 C65 . 1.149(17) ?
C64 C65 . 1.44(2) ?
C64 H64A . 0.98 ?
C64 H64B . 0.98 ?
C64 H64C . 0.98 ?
N16 C71 . 1.171(14) ?
C70 C71 . 1.438(15) ?
C70 H70A . 0.98 ?
C70 H70B . 0.98 ?
C70 H70C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Fe1 N5 . . 178.4(3) ?
N2 Fe1 N3 . . 81.1(3) ?
N5 Fe1 N3 . . 98.4(3) ?
N2 Fe1 N1 . . 80.8(3) ?
N5 Fe1 N1 . . 99.7(3) ?
N3 Fe1 N1 . . 161.8(3) ?
N2 Fe1 N6 . . 97.4(3) ?
N5 Fe1 N6 . . 81.1(3) ?
N3 Fe1 N6 . . 88.4(3) ?
N1 Fe1 N6 . . 93.1(3) ?
N2 Fe1 N4 . . 100.9(3) ?
N5 Fe1 N4 . . 80.6(3) ?
N3 Fe1 N4 . . 92.2(3) ?
N1 Fe1 N4 . . 92.0(3) ?
N6 Fe1 N4 . . 161.6(4) ?
C8 S1 S2 . . 104.3(3) ?
C16 S2 S1 . . 102.3(4) ?
C24 S3 S4 . . 105.1(3) ?
C45 S4 S3 . . 101.6(4) ?
C5 N1 C1 . . 117.9(8) ?
C5 N1 Fe1 . . 114.7(5) ?
C1 N1 Fe1 . . 127.4(6) ?
C10 N2 C6 . . 119.5(8) ?
C10 N2 Fe1 . . 120.3(6) ?
C6 N2 Fe1 . . 120.1(6) ?
C15 N3 C11 . . 117.6(7) ?
C15 N3 Fe1 . . 126.9(6) ?
C11 N3 Fe1 . . 115.4(6) ?
C17 N4 C21 . . 119.0(7) ?
C17 N4 Fe1 . . 126.7(6) ?
C21 N4 Fe1 . . 114.4(5) ?
C22 N5 C26 . . 119.5(8) ?
C22 N5 Fe1 . . 120.7(6) ?
C26 N5 Fe1 . . 119.7(6) ?
C31 N6 C27 . . 119.1(7) ?
C31 N6 Fe1 . . 127.3(6) ?
C27 N6 Fe1 . . 113.5(6) ?
N1 C1 C2 . . 123.1(9) ?
N1 C1 H1 . . 118.5 ?
C2 C1 H1 . . 118.5 ?
C1 C2 C3 . . 119.5(9) ?
C1 C2 H2 . . 120.3 ?
C3 C2 H2 . . 120.3 ?
C4 C3 C2 . . 118.1(9) ?
C4 C3 H3 . . 120.9 ?
C2 C3 H3 . . 120.9 ?
C5 C4 C3 . . 118.3(9) ?
C5 C4 H4 . . 120.8 ?
C3 C4 H4 . . 120.8 ?
N1 C5 C4 . . 123.1(8) ?
N1 C5 C6 . . 114.2(7) ?
C4 C5 C6 . . 122.7(8) ?
N2 C6 C7 . . 121.6(8) ?
N2 C6 C5 . . 110.1(7) ?
C7 C6 C5 . . 128.3(8) ?
C6 C7 C8 . . 119.3(8) ?
C6 C7 H7 . . 120.4 ?
C8 C7 H7 . . 120.4 ?
C9 C8 C7 . . 118.0(8) ?
C9 C8 S1 . . 126.4(7) ?
C7 C8 S1 . . 115.7(7) ?
C10 C9 C8 . . 119.2(8) ?
C10 C9 H9 . . 120.4 ?
C8 C9 H9 . . 120.4 ?
N2 C10 C9 . . 122.5(8) ?
N2 C10 C11 . . 110.8(7) ?
C9 C10 C11 . . 126.6(8) ?
N3 C11 C12 . . 122.8(8) ?
N3 C11 C10 . . 112.4(7) ?
C12 C11 C10 . . 124.9(8) ?
C13 C12 C11 . . 117.3(8) ?
C13 C12 H12 . . 121.3 ?
C11 C12 H12 . . 121.3 ?
C14 C13 C12 . . 121.5(8) ?
C14 C13 H13 . . 119.2 ?
C12 C13 H13 . . 119.2 ?
C13 C14 C15 . . 117.2(8) ?
C13 C14 H14 . . 121.4 ?
C15 C14 H14 . . 121.4 ?
N3 C15 C14 . . 123.5(8) ?
N3 C15 H15 . . 118.2 ?
C14 C15 H15 . . 118.2 ?
S2 C16 H16A . . 109.5 ?
S2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
S2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N4 C17 C18 . . 121.5(9) ?
N4 C17 H17 . . 119.3 ?
C18 C17 H17 . . 119.3 ?
C17 C18 C19 . . 119.8(8) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C18 C19 C20 . . 118.5(8) ?
C18 C19 H19 . . 120.8 ?
C20 C19 H19 . . 120.8 ?
C21 C20 C19 . . 119.2(10) ?
C21 C20 H20 . . 120.4 ?
C19 C20 H20 . . 120.4 ?
N4 C21 C20 . . 122.1(8) ?
N4 C21 C22 . . 114.1(7) ?
C20 C21 C22 . . 123.8(9) ?
N5 C22 C23 . . 121.7(8) ?
N5 C22 C21 . . 110.2(9) ?
C23 C22 C21 . . 128.1(8) ?
C22 C23 C24 . . 119.6(8) ?
C22 C23 H23 . . 120.2 ?
C24 C23 H23 . . 120.2 ?
C23 C24 C25 . . 118.0(8) ?
C23 C24 S3 . . 125.5(6) ?
C25 C24 S3 . . 116.5(6) ?
C26 C25 C24 . . 120.1(8) ?
C26 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
N5 C26 C25 . . 121.0(8) ?
N5 C26 C27 . . 111.2(7) ?
C25 C26 C27 . . 127.8(8) ?
N6 C27 C28 . . 121.0(8) ?
N6 C27 C26 . . 114.3(7) ?
C28 C27 C26 . . 124.6(8) ?
C29 C28 C27 . . 118.9(9) ?
C29 C28 H28 . . 120.6 ?
C27 C28 H28 . . 120.6 ?
C28 C29 C30 . . 119.2(8) ?
C28 C29 H29 . . 120.4 ?
C30 C29 H29 . . 120.4 ?
C31 C30 C29 . . 119.8(8) ?
C31 C30 H30 . . 120.1 ?
C29 C30 H30 . . 120.1 ?
N6 C31 C30 . . 121.9(9) ?
N6 C31 H31 . . 119.1 ?
C30 C31 H31 . . 119.1 ?
S4 C45 H45A . . 109.5 ?
S4 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
S4 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
F4 P1 F1 . . 90.9(3) ?
F4 P1 F3 . . 90.2(3) ?
F1 P1 F3 . . 90.6(4) ?
F4 P1 F6 . . 179.1(3) ?
F1 P1 F6 . . 89.9(3) ?
F3 P1 F6 . . 90.3(3) ?
F4 P1 F5 . . 90.2(3) ?
F1 P1 F5 . . 90.3(4) ?
F3 P1 F5 . . 179.0(4) ?
F6 P1 F5 . . 89.3(3) ?
F4 P1 F2 . . 89.7(3) ?
F1 P1 F2 . . 178.7(4) ?
F3 P1 F2 . . 90.5(3) ?
F6 P1 F2 . . 89.6(3) ?
F5 P1 F2 . . 88.6(3) ?
N11 Fe2 N8 . . 177.9(3) ?
N11 Fe2 N7 . . 100.1(3) ?
N8 Fe2 N7 . . 81.2(3) ?
N11 Fe2 N10 . . 81.6(3) ?
N8 Fe2 N10 . . 100.1(3) ?
N7 Fe2 N10 . . 92.0(3) ?
N11 Fe2 N9 . . 97.5(3) ?
N8 Fe2 N9 . . 81.1(3) ?
N7 Fe2 N9 . . 162.3(4) ?
N10 Fe2 N9 . . 92.3(3) ?
N11 Fe2 N12 . . 80.5(3) ?
N8 Fe2 N12 . . 97.9(3) ?
N7 Fe2 N12 . . 91.2(3) ?
N10 Fe2 N12 . . 162.1(3) ?
N9 Fe2 N12 . . 90.0(3) ?
C41 C40 C39 . . 120.4(11) ?
C41 C40 S5 . . 131.8(12) ?
C39 C40 S5 . . 107.8(11) ?
C41 C40 S5B . . 113.9(12) ?
C39 C40 S5B . . 125.7(12) ?
C40 S5 S6 . . 100.0(8) ?
C62 S6 S5 . . 101.2(9) ?
S6 C62 H62A . . 109.5 ?
S6 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
S6 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C62B S6B S5B . . 102.2(13) ?
C40 S5B S6B . . 113.0(10) ?
S6B C62B H62D . . 109.5 ?
S6B C62B H62E . . 109.5 ?
H62D C62B H62E . . 109.5 ?
S6B C62B H62F . . 109.5 ?
H62D C62B H62F . . 109.5 ?
H62E C62B H62F . . 109.5 ?
C54 S7 S8 . . 104.1(3) ?
C63 S8 S7 . . 101.4(3) ?
C46 N7 C43 . . 117.1(8) ?
C46 N7 Fe2 . . 129.0(7) ?
C43 N7 Fe2 . . 113.9(6) ?
C42 N8 C38 . . 120.0(9) ?
C42 N8 Fe2 . . 120.3(7) ?
C38 N8 Fe2 . . 119.6(7) ?
C33 N9 C37 . . 118.1(8) ?
C33 N9 Fe2 . . 127.8(6) ?
C37 N9 Fe2 . . 114.0(6) ?
C47 N10 C51 . . 118.8(7) ?
C47 N10 Fe2 . . 127.4(7) ?
C51 N10 Fe2 . . 113.8(5) ?
C56 N11 C52 . . 119.7(8) ?
C56 N11 Fe2 . . 120.3(6) ?
C52 N11 Fe2 . . 119.7(6) ?
C61 N12 C57 . . 120.4(7) ?
C61 N12 Fe2 . . 125.2(6) ?
C57 N12 Fe2 . . 114.3(6) ?
C32 C02U C44 . . 120.0(10) ?
C32 C02U H02U . . 120.0 ?
C44 C02U H02U . . 120.0 ?
C02U C32 C46 . . 118.3(10) ?
C02U C32 H32 . . 120.8 ?
C46 C32 H32 . . 120.8 ?
N9 C33 C34 . . 123.6(10) ?
N9 C33 H33 . . 118.2 ?
C34 C33 H33 . . 118.2 ?
C35 C34 C33 . . 116.7(10) ?
C35 C34 H34 . . 121.6 ?
C33 C34 H34 . . 121.6 ?
C36 C35 C34 . . 120.6(9) ?
C36 C35 H35 . . 119.7 ?
C34 C35 H35 . . 119.7 ?
C35 C36 C37 . . 120.2(10) ?
C35 C36 H36 . . 119.9 ?
C37 C36 H36 . . 119.9 ?
N9 C37 C36 . . 120.7(9) ?
N9 C37 C38 . . 114.2(8) ?
C36 C37 C38 . . 125.1(9) ?
N8 C38 C39 . . 120.9(10) ?
N8 C38 C37 . . 110.8(8) ?
C39 C38 C37 . . 128.3(9) ?
C38 C39 C40 . . 118.2(11) ?
C38 C39 H39 . . 120.9 ?
C40 C39 H39 . . 120.9 ?
C42 C41 C40 . . 119.2(10) ?
C42 C41 H41 . . 120.4 ?
C40 C41 H41 . . 120.4 ?
N8 C42 C41 . . 121.3(10) ?
N8 C42 C43 . . 110.6(8) ?
C41 C42 C43 . . 128.1(9) ?
N7 C43 C44 . . 122.9(10) ?
N7 C43 C42 . . 114.1(8) ?
C44 C43 C42 . . 122.9(10) ?
C02U C44 C43 . . 117.5(11) ?
C02U C44 H44 . . 121.2 ?
C43 C44 H44 . . 121.2 ?
N7 C46 C32 . . 124.1(10) ?
N7 C46 H46 . . 117.9 ?
C32 C46 H46 . . 117.9 ?
N10 C47 C48 . . 122.0(9) ?
N10 C47 H47 . . 119.0 ?
C48 C47 H47 . . 119.0 ?
C49 C48 C47 . . 119.2(8) ?
C49 C48 H48 . . 120.4 ?
C47 C48 H48 . . 120.4 ?
C50 C49 C48 . . 119.8(8) ?
C50 C49 H49 . . 120.1 ?
C48 C49 H49 . . 120.1 ?
C49 C50 C51 . . 118.4(8) ?
C49 C50 H50 . . 120.8 ?
C51 C50 H50 . . 120.8 ?
N10 C51 C50 . . 121.7(8) ?
N10 C51 C52 . . 115.1(7) ?
C50 C51 C52 . . 123.2(8) ?
C53 C52 N11 . . 121.0(8) ?
C53 C52 C51 . . 129.3(8) ?
N11 C52 C51 . . 109.6(8) ?
C52 C53 C54 . . 119.1(8) ?
C52 C53 H53 . . 120.5 ?
C54 C53 H53 . . 120.5 ?
C55 C54 C53 . . 119.9(9) ?
C55 C54 S7 . . 124.9(7) ?
C53 C54 S7 . . 115.1(7) ?
C54 C55 C56 . . 119.6(8) ?
C54 C55 H55 . . 120.2 ?
C56 C55 H55 . . 120.2 ?
N11 C56 C55 . . 120.6(7) ?
N11 C56 C57 . . 110.8(7) ?
C55 C56 C57 . . 128.7(7) ?
N12 C57 C58 . . 120.7(8) ?
N12 C57 C56 . . 114.1(7) ?
C58 C57 C56 . . 125.1(9) ?
C57 C58 C59 . . 120.8(9) ?
C57 C58 H58 . . 119.6 ?
C59 C58 H58 . . 119.6 ?
C58 C59 C60 . . 117.5(7) ?
C58 C59 H59 . . 121.3 ?
C60 C59 H59 . . 121.3 ?
C59 C60 C61 . . 120.1(8) ?
C59 C60 H60 . . 119.9 ?
C61 C60 H60 . . 119.9 ?
N12 C61 C60 . . 120.4(8) ?
N12 C61 H61 . . 119.8 ?
C60 C61 H61 . . 119.8 ?
S8 C63 H63A . . 109.5 ?
S8 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
S8 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
F10 P2 F12 . . 178.0(6) ?
F10 P2 F8 . . 88.4(5) ?
F12 P2 F8 . . 91.5(5) ?
F10 P2 F9 . . 92.8(6) ?
F12 P2 F9 . . 89.2(6) ?
F8 P2 F9 . . 89.3(4) ?
F10 P2 F017 . . 88.3(5) ?
F12 P2 F017 . . 89.7(5) ?
F8 P2 F017 . . 91.8(4) ?
F9 P2 F017 . . 178.5(5) ?
F10 P2 F7 . . 90.8(6) ?
F12 P2 F7 . . 89.2(5) ?
F8 P2 F7 . . 178.9(5) ?
F9 P2 F7 . . 91.6(4) ?
F017 P2 F7 . . 87.4(4) ?
F15 P3 F16 . . 90.5(4) ?
F15 P3 F18 . . 91.5(3) ?
F16 P3 F18 . . 178.0(4) ?
F15 P3 F13 . . 90.3(4) ?
F16 P3 F13 . . 89.4(4) ?
F18 P3 F13 . . 90.0(3) ?
F15 P3 F14 . . 90.6(3) ?
F16 P3 F14 . . 90.4(3) ?
F18 P3 F14 . . 90.1(3) ?
F13 P3 F14 . . 179.1(4) ?
F15 P3 F17 . . 179.6(4) ?
F16 P3 F17 . . 89.5(3) ?
F18 P3 F17 . . 88.6(3) ?
F13 P3 F17 . . 89.3(3) ?
F14 P3 F17 . . 89.8(3) ?
F20 P4 F24 . . 92.2(6) ?
F20 P4 F22 . . 88.9(5) ?
F24 P4 F22 . . 178.9(6) ?
F20 P4 F23 . . 89.8(4) ?
F24 P4 F23 . . 88.8(4) ?
F22 P4 F23 . . 90.9(4) ?
F20 P4 F21 . . 90.8(4) ?
F24 P4 F21 . . 91.3(4) ?
F22 P4 F21 . . 89.0(4) ?
F23 P4 F21 . . 179.4(4) ?
F20 P4 F19 . . 178.0(5) ?
F24 P4 F19 . . 89.7(6) ?
F22 P4 F19 . . 89.2(5) ?
F23 P4 F19 . . 90.9(4) ?
F21 P4 F19 . . 88.5(4) ?
C65 C64 H64A . . 109.5 ?
C65 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
C65 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
N13 C65 C64 . . 175.7(14) ?
C71 C70 H70A . . 109.5 ?
C71 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C71 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
N16 C71 C70 . . 177.4(13) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N3 Fe1 N2 C10 . . . . 0.1(6) ?
N1 Fe1 N2 C10 . . . . -179.1(6) ?
N6 Fe1 N2 C10 . . . . -87.1(6) ?
N4 Fe1 N2 C10 . . . . 90.7(6) ?
N3 Fe1 N2 C6 . . . . 176.4(6) ?
N1 Fe1 N2 C6 . . . . -2.8(6) ?
N6 Fe1 N2 C6 . . . . 89.2(6) ?
N4 Fe1 N2 C6 . . . . -93.0(6) ?
N3 Fe1 N5 C22 . . . . 91.6(6) ?
N1 Fe1 N5 C22 . . . . -89.6(6) ?
N6 Fe1 N5 C22 . . . . 178.7(7) ?
N4 Fe1 N5 C22 . . . . 0.8(6) ?
N3 Fe1 N5 C26 . . . . -85.8(6) ?
N1 Fe1 N5 C26 . . . . 93.0(6) ?
N6 Fe1 N5 C26 . . . . 1.3(6) ?
N4 Fe1 N5 C26 . . . . -176.6(6) ?
C5 N1 C1 C2 . . . . 0.4(12) ?
Fe1 N1 C1 C2 . . . . -178.1(6) ?
N1 C1 C2 C3 . . . . 0.3(13) ?
C1 C2 C3 C4 . . . . -0.5(13) ?
C2 C3 C4 C5 . . . . 0.1(12) ?
C1 N1 C5 C4 . . . . -0.9(12) ?
Fe1 N1 C5 C4 . . . . 177.8(6) ?
C1 N1 C5 C6 . . . . 178.3(7) ?
Fe1 N1 C5 C6 . . . . -3.0(9) ?
C3 C4 C5 N1 . . . . 0.6(12) ?
C3 C4 C5 C6 . . . . -178.5(7) ?
C10 N2 C6 C7 . . . . 0.8(11) ?
Fe1 N2 C6 C7 . . . . -175.5(6) ?
C10 N2 C6 C5 . . . . 178.3(7) ?
Fe1 N2 C6 C5 . . . . 1.9(8) ?
N1 C5 C6 N2 . . . . 0.8(9) ?
C4 C5 C6 N2 . . . . -180.0(7) ?
N1 C5 C6 C7 . . . . 178.1(8) ?
C4 C5 C6 C7 . . . . -2.7(13) ?
N2 C6 C7 C8 . . . . -0.6(12) ?
C5 C6 C7 C8 . . . . -177.6(7) ?
C6 C7 C8 C9 . . . . -0.2(11) ?
C6 C7 C8 S1 . . . . 178.7(6) ?
S2 S1 C8 C9 . . . . -3.7(8) ?
S2 S1 C8 C7 . . . . 177.5(5) ?
C7 C8 C9 C10 . . . . 0.8(11) ?
S1 C8 C9 C10 . . . . -177.9(6) ?
C6 N2 C10 C9 . . . . -0.1(12) ?
Fe1 N2 C10 C9 . . . . 176.2(6) ?
C6 N2 C10 C11 . . . . -176.3(6) ?
Fe1 N2 C10 C11 . . . . 0.0(9) ?
C8 C9 C10 N2 . . . . -0.7(12) ?
C8 C9 C10 C11 . . . . 174.9(7) ?
C15 N3 C11 C12 . . . . -0.3(11) ?
Fe1 N3 C11 C12 . . . . -178.1(6) ?
C15 N3 C11 C10 . . . . 178.1(6) ?
Fe1 N3 C11 C10 . . . . 0.3(8) ?
N2 C10 C11 N3 . . . . -0.2(9) ?
C9 C10 C11 N3 . . . . -176.2(8) ?
N2 C10 C11 C12 . . . . 178.2(7) ?
C9 C10 C11 C12 . . . . 2.2(13) ?
N3 C11 C12 C13 . . . . 0.2(11) ?
C10 C11 C12 C13 . . . . -178.0(7) ?
C11 C12 C13 C14 . . . . 0.3(12) ?
C12 C13 C14 C15 . . . . -0.8(12) ?
C11 N3 C15 C14 . . . . -0.1(11) ?
Fe1 N3 C15 C14 . . . . 177.3(6) ?
C13 C14 C15 N3 . . . . 0.7(12) ?
C21 N4 C17 C18 . . . . -1.6(12) ?
Fe1 N4 C17 C18 . . . . 180.0(6) ?
N4 C17 C18 C19 . . . . 1.4(12) ?
C17 C18 C19 C20 . . . . -1.4(13) ?
C18 C19 C20 C21 . . . . 1.7(13) ?
C17 N4 C21 C20 . . . . 1.9(12) ?
Fe1 N4 C21 C20 . . . . -179.5(7) ?
C17 N4 C21 C22 . . . . -178.0(7) ?
Fe1 N4 C21 C22 . . . . 0.6(9) ?
C19 C20 C21 N4 . . . . -2.0(13) ?
C19 C20 C21 C22 . . . . 178.0(8) ?
C26 N5 C22 C23 . . . . -2.1(12) ?
Fe1 N5 C22 C23 . . . . -179.5(6) ?
C26 N5 C22 C21 . . . . 176.8(7) ?
Fe1 N5 C22 C21 . . . . -0.6(9) ?
N4 C21 C22 N5 . . . . 0.0(10) ?
C20 C21 C22 N5 . . . . -179.9(8) ?
N4 C21 C22 C23 . . . . 178.8(8) ?
C20 C21 C22 C23 . . . . -1.1(14) ?
N5 C22 C23 C24 . . . . 0.9(13) ?
C21 C22 C23 C24 . . . . -177.8(8) ?
C22 C23 C24 C25 . . . . -0.1(12) ?
C22 C23 C24 S3 . . . . -179.1(7) ?
S4 S3 C24 C23 . . . . 1.9(8) ?
S4 S3 C24 C25 . . . . -177.1(6) ?
C23 C24 C25 C26 . . . . 0.5(12) ?
S3 C24 C25 C26 . . . . 179.7(6) ?
C22 N5 C26 C25 . . . . 2.6(11) ?
Fe1 N5 C26 C25 . . . . -180.0(6) ?
C22 N5 C26 C27 . . . . -176.1(7) ?
Fe1 N5 C26 C27 . . . . 1.3(9) ?
C24 C25 C26 N5 . . . . -1.8(12) ?
C24 C25 C26 C27 . . . . 176.7(8) ?
C31 N6 C27 C28 . . . . 4.0(12) ?
Fe1 N6 C27 C28 . . . . -171.7(6) ?
C31 N6 C27 C26 . . . . -178.7(7) ?
Fe1 N6 C27 C26 . . . . 5.6(8) ?
N5 C26 C27 N6 . . . . -4.5(10) ?
C25 C26 C27 N6 . . . . 176.9(8) ?
N5 C26 C27 C28 . . . . 172.7(8) ?
C25 C26 C27 C28 . . . . -5.9(14) ?
N6 C27 C28 C29 . . . . -3.2(13) ?
C26 C27 C28 C29 . . . . 179.8(8) ?
C27 C28 C29 C30 . . . . 1.0(13) ?
C28 C29 C30 C31 . . . . 0.3(13) ?
C27 N6 C31 C30 . . . . -2.6(12) ?
Fe1 N6 C31 C30 . . . . 172.4(6) ?
C29 C30 C31 N6 . . . . 0.5(13) ?
C41 C40 S5 S6 . . . . -8.3(13) ?
C39 C40 S5 S6 . . . . 174.3(7) ?
C41 C40 S5B S6B . . . . 5.2(14) ?
C39 C40 S5B S6B . . . . -177.4(10) ?
N7 Fe2 N8 C42 . . . . -0.8(7) ?
N10 Fe2 N8 C42 . . . . 89.7(7) ?
N9 Fe2 N8 C42 . . . . -179.6(7) ?
N12 Fe2 N8 C42 . . . . -90.8(7) ?
N7 Fe2 N8 C38 . . . . 174.8(7) ?
N10 Fe2 N8 C38 . . . . -94.7(7) ?
N9 Fe2 N8 C38 . . . . -3.9(6) ?
N12 Fe2 N8 C38 . . . . 84.9(6) ?
N7 Fe2 N11 C56 . . . . -92.5(6) ?
N10 Fe2 N11 C56 . . . . 177.0(6) ?
N9 Fe2 N11 C56 . . . . 85.8(6) ?
N12 Fe2 N11 C56 . . . . -3.0(6) ?
N7 Fe2 N11 C52 . . . . 93.6(6) ?
N10 Fe2 N11 C52 . . . . 3.1(6) ?
N9 Fe2 N11 C52 . . . . -88.1(6) ?
N12 Fe2 N11 C52 . . . . -176.9(6) ?
C44 C02U C32 C46 . . . . 0.3(14) ?
C37 N9 C33 C34 . . . . 1.0(13) ?
Fe2 N9 C33 C34 . . . . -174.7(7) ?
N9 C33 C34 C35 . . . . 1.1(14) ?
C33 C34 C35 C36 . . . . -2.9(15) ?
C34 C35 C36 C37 . . . . 2.5(15) ?
C33 N9 C37 C36 . . . . -1.4(12) ?
Fe2 N9 C37 C36 . . . . 174.9(7) ?
C33 N9 C37 C38 . . . . 179.1(7) ?
Fe2 N9 C37 C38 . . . . -4.6(9) ?
C35 C36 C37 N9 . . . . -0.3(14) ?
C35 C36 C37 C38 . . . . 179.1(9) ?
C42 N8 C38 C39 . . . . -0.7(12) ?
Fe2 N8 C38 C39 . . . . -176.4(7) ?
C42 N8 C38 C37 . . . . 178.1(7) ?
Fe2 N8 C38 C37 . . . . 2.5(9) ?
N9 C37 C38 N8 . . . . 1.6(10) ?
C36 C37 C38 N8 . . . . -177.8(8) ?
N9 C37 C38 C39 . . . . -179.6(9) ?
C36 C37 C38 C39 . . . . 0.9(15) ?
N8 C38 C39 C40 . . . . -0.1(14) ?
C37 C38 C39 C40 . . . . -178.8(9) ?
C41 C40 C39 C38 . . . . -0.3(15) ?
S5 C40 C39 C38 . . . . 177.5(8) ?
S5B C40 C39 C38 . . . . -177.5(10) ?
C39 C40 C41 C42 . . . . 1.5(15) ?
S5 C40 C41 C42 . . . . -175.6(9) ?
S5B C40 C41 C42 . . . . 179.0(9) ?
C38 N8 C42 C41 . . . . 2.0(12) ?
Fe2 N8 C42 C41 . . . . 177.7(7) ?
C38 N8 C42 C43 . . . . -175.1(7) ?
Fe2 N8 C42 C43 . . . . 0.5(9) ?
C40 C41 C42 N8 . . . . -2.4(14) ?
C40 C41 C42 C43 . . . . 174.2(9) ?
C46 N7 C43 C44 . . . . -0.6(13) ?
Fe2 N7 C43 C44 . . . . -178.3(7) ?
C46 N7 C43 C42 . . . . 176.8(7) ?
Fe2 N7 C43 C42 . . . . -0.9(9) ?
N8 C42 C43 N7 . . . . 0.3(10) ?
C41 C42 C43 N7 . . . . -176.6(9) ?
N8 C42 C43 C44 . . . . 177.7(8) ?
C41 C42 C43 C44 . . . . 0.8(14) ?
C32 C02U C44 C43 . . . . 0.7(14) ?
N7 C43 C44 C02U . . . . -0.5(14) ?
C42 C43 C44 C02U . . . . -177.7(8) ?
C43 N7 C46 C32 . . . . 1.7(13) ?
Fe2 N7 C46 C32 . . . . 179.0(7) ?
C02U C32 C46 N7 . . . . -1.5(14) ?
C51 N10 C47 C48 . . . . -1.7(12) ?
Fe2 N10 C47 C48 . . . . 177.7(6) ?
N10 C47 C48 C49 . . . . 0.2(13) ?
C47 C48 C49 C50 . . . . 1.7(12) ?
C48 C49 C50 C51 . . . . -2.0(12) ?
C47 N10 C51 C50 . . . . 1.4(11) ?
Fe2 N10 C51 C50 . . . . -178.1(6) ?
C47 N10 C51 C52 . . . . 179.4(7) ?
Fe2 N10 C51 C52 . . . . -0.1(8) ?
C49 C50 C51 N10 . . . . 0.5(12) ?
C49 C50 C51 C52 . . . . -177.4(7) ?
C56 N11 C52 C53 . . . . 0.6(11) ?
Fe2 N11 C52 C53 . . . . 174.5(6) ?
C56 N11 C52 C51 . . . . -177.7(6) ?
Fe2 N11 C52 C51 . . . . -3.8(8) ?
N10 C51 C52 C53 . . . . -175.8(8) ?
C50 C51 C52 C53 . . . . 2.2(13) ?
N10 C51 C52 N11 . . . . 2.3(9) ?
C50 C51 C52 N11 . . . . -179.7(7) ?
N11 C52 C53 C54 . . . . 1.0(12) ?
C51 C52 C53 C54 . . . . 178.9(7) ?
C52 C53 C54 C55 . . . . -1.7(12) ?
C52 C53 C54 S7 . . . . 178.2(6) ?
S8 S7 C54 C55 . . . . 1.2(8) ?
S8 S7 C54 C53 . . . . -178.7(6) ?
C53 C54 C55 C56 . . . . 0.7(12) ?
S7 C54 C55 C56 . . . . -179.1(6) ?
C52 N11 C56 C55 . . . . -1.5(11) ?
Fe2 N11 C56 C55 . . . . -175.4(6) ?
C52 N11 C56 C57 . . . . 177.5(7) ?
Fe2 N11 C56 C57 . . . . 3.6(9) ?
C54 C55 C56 N11 . . . . 0.9(12) ?
C54 C55 C56 C57 . . . . -178.0(8) ?
C61 N12 C57 C58 . . . . -0.6(12) ?
Fe2 N12 C57 C58 . . . . 178.2(6) ?
C61 N12 C57 C56 . . . . -178.9(7) ?
Fe2 N12 C57 C56 . . . . -0.1(8) ?
N11 C56 C57 N12 . . . . -2.1(9) ?
C55 C56 C57 N12 . . . . 176.9(8) ?
N11 C56 C57 C58 . . . . 179.7(7) ?
C55 C56 C57 C58 . . . . -1.3(14) ?
N12 C57 C58 C59 . . . . 0.2(13) ?
C56 C57 C58 C59 . . . . 178.3(8) ?
C57 C58 C59 C60 . . . . 0.2(12) ?
C58 C59 C60 C61 . . . . -0.1(12) ?
C57 N12 C61 C60 . . . . 0.6(12) ?
Fe2 N12 C61 C60 . . . . -178.0(6) ?
C59 C60 C61 N12 . . . . -0.3(13) ?



