# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ed04Ls
_database_code_depnum_ccdc_archive 'CCDC 2104104'
loop_
_audit_author_name
_audit_author_address
'Toby Woods'
;University of Illinois
United States of America
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
? 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
; 
C12 H24 Fe2 N O4 P2 S2, B F4, 0.66667(C H2 Cl2) 
;
_chemical_formula_sum            'C12.67 H25.33 B Cl1.33 F4 Fe2 N O4 P2 S2'
_chemical_formula_structural     ?
_chemical_formula_weight         627.51

_chemical_absolute_configuration ?
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0486(2)
_cell_length_b                   16.9932(3)
_cell_length_c                   17.3960(3)
_cell_angle_alpha                65.7186(3)
_cell_angle_beta                 83.5209(3)
_cell_angle_gamma                85.4896(3)
_cell_volume                     3759.01(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    99087
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.30
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             1908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.107
_exptl_crystal_id                ed04Ls

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-4 0 -3) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    1.643
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'

_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2018). Ten frame series 
were integrated and filtered for statistical outliers using SAINT v8.38A 
(Bruker, 2018) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). No decay correction was applied. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ed04Ls
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   ?
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            222825

_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18706
_reflns_number_gt                17347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'APEX3 V2018.7-2 (Bruker, 2018)'

_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        
; 
SAINT V8.38A, XPREP v2014/2, (Bruker, 2018), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_structure_solution    'SHELXT-2014-5 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'
_computing_molecular_graphics    
; 
SHELXTL v2014-7 (Bruker, 2018), CrystalMaker v9.2.8 (CrystalMaker, 2016) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2018)'

_refine_special_details          
; 
Structure was phased by dual space methods (Sheldrick, 2015b). Systematic 
conditions suggested the ambiguous space group P-1. The space group choice was 
confirmed by successful convergence of the full-matrix least-squares refinement 
on F². The highest peaks in the final difference Fourier map were in the 
vicinity of disordered chlorine atoms; the final map had no other significant 
features. A final analysis of variance between observed and calculated 
structure factors showed little dependence on amplitude or resolution. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+2.5450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18706
_refine_ls_number_parameters     995
_refine_ls_number_restraints     548
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0527
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

_refine_ls_abs_structure_details ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.35146(2) 0.86439(2) 0.00226(2) 0.01516(4) Uani 1 1 d . . . . .
Fe2 Fe 0.24591(2) 0.77808(2) -0.04435(2) 0.01540(4) Uani 1 1 d . . . . .
Fe3 Fe 0.18500(2) 0.15357(2) 0.29919(2) 0.01428(4) Uani 1 1 d . . . . .
Fe4 Fe 0.18994(2) 0.31266(2) 0.19916(2) 0.01138(4) Uani 1 1 d . . . . .
Fe5 Fe 0.25347(2) 0.38563(2) 0.72214(2) 0.01460(4) Uani 1 1 d . . . . .
Fe6 Fe 0.11090(2) 0.48468(2) 0.65446(2) 0.01300(4) Uani 1 1 d . . . . .
Cl1 Cl 0.3601(6) 0.7840(3) 0.2759(3) 0.0549(9) Uani 0.60(3) 1 d D U P A 1
Cl2 Cl 0.2024(4) 0.7348(4) 0.4099(5) 0.0409(7) Uani 0.60(3) 1 d D U P A 1
C37 C 0.3255(6) 0.7206(11) 0.3830(5) 0.0282(13) Uani 0.60(3) 1 d D U P A 1
H37A H 0.363480 0.736165 0.419020 0.034 Uiso 0.60(3) 1 calc R U P A 1
H37B H 0.339989 0.658984 0.394771 0.034 Uiso 0.60(3) 1 calc R U P A 1
Cl1A Cl 0.3737(4) 0.7839(4) 0.2717(3) 0.0276(10) Uani 0.40(3) 1 d D U P A 2
Cl2A Cl 0.2034(6) 0.7508(7) 0.3896(7) 0.0409(10) Uani 0.40(3) 1 d D U P A 2
C37A C 0.3256(9) 0.7229(15) 0.3759(8) 0.0281(15) Uani 0.40(3) 1 d D U P A 2
H37C H 0.332893 0.660575 0.387947 0.034 Uiso 0.40(3) 1 calc R U P A 2
H37D H 0.361357 0.733523 0.416388 0.034 Uiso 0.40(3) 1 calc R U P A 2
Cl3 Cl 0.07765(6) 0.04977(4) 0.58197(4) 0.0395(2) Uani 0.862(3) 1 d D U P B 1
Cl4 Cl 0.03016(9) 0.16731(10) 0.66233(8) 0.0513(3) Uani 0.862(3) 1 d D U P B 1
C38 C 0.0478(3) 0.1577(2) 0.56536(19) 0.0332(5) Uani 0.862(3) 1 d D U P B 1
H38A H 0.100115 0.195269 0.529301 0.040 Uiso 0.862(3) 1 calc R U P B 1
H38B H -0.011331 0.176847 0.535660 0.040 Uiso 0.862(3) 1 calc R U P B 1
Cl3A Cl 0.1255(6) 0.0919(6) 0.5638(4) 0.087(2) Uani 0.138(3) 1 d D U P B 2
Cl4A Cl 0.0580(8) 0.1667(7) 0.6742(7) 0.073(2) Uani 0.138(3) 1 d D U P B 2
C38A C 0.041(2) 0.169(2) 0.5762(14) 0.050(3) Uani 0.138(3) 1 d D U P B 2
H38C H 0.052380 0.226574 0.530628 0.060 Uiso 0.138(3) 1 calc R U P B 2
H38D H -0.025078 0.152405 0.575296 0.060 Uiso 0.138(3) 1 calc R U P B 2
S1 S 0.26837(2) 0.74975(2) 0.09105(2) 0.01590(6) Uani 1 1 d . . . . .
S2 S 0.40820(2) 0.77750(2) -0.06231(2) 0.01523(6) Uani 1 1 d . . . . .
S3 S 0.20597(2) 0.26077(2) 0.34053(2) 0.01437(6) Uani 1 1 d . . . . .
S4 S 0.30575(2) 0.21243(2) 0.19928(2) 0.01399(6) Uani 1 1 d . . . . .
S5 S 0.16791(2) 0.47513(2) 0.77352(2) 0.01487(6) Uani 1 1 d . . . . .
S6 S 0.26338(2) 0.50342(2) 0.59788(2) 0.01538(6) Uani 1 1 d . . . . .
P1 P 0.25500(3) 0.95164(2) 0.04722(3) 0.02241(8) Uani 1 1 d . . . . .
P2 P 0.23711(3) 0.85712(3) -0.18272(2) 0.02176(8) Uani 1 1 d . . . . .
P3 P 0.25881(3) 0.03345(2) 0.38593(2) 0.02097(7) Uani 1 1 d . . . . .
P4 P 0.16987(2) 0.33376(2) 0.06736(2) 0.01366(6) Uani 1 1 d . . . . .
P5 P 0.32276(3) 0.31098(2) 0.65067(2) 0.01991(7) Uani 1 1 d . . . . .
P6 P -0.02967(2) 0.43208(2) 0.72517(2) 0.01579(7) Uani 1 1 d . . . . .
B1 B 0.4042(2) 0.4901(2) 0.3339(2) 0.0176(6) Uani 0.722(6) 1 d D U P C 1
F1 F 0.3680(2) 0.42462(12) 0.40757(10) 0.0397(6) Uani 0.722(6) 1 d D U P C 1
F2 F 0.3896(6) 0.4707(5) 0.2646(4) 0.0227(9) Uani 0.722(6) 1 d D U P C 1
F3 F 0.3569(3) 0.56760(19) 0.3246(2) 0.0290(6) Uani 0.722(6) 1 d D U P C 1
F4 F 0.50110(13) 0.4964(2) 0.3355(2) 0.0375(5) Uani 0.722(6) 1 d D U P C 1
B1A B 0.4132(6) 0.4908(6) 0.3279(6) 0.0231(16) Uani 0.278(6) 1 d D U P C 2
F1A F 0.4249(6) 0.4175(3) 0.4003(4) 0.0432(14) Uani 0.278(6) 1 d D U P C 2
F2A F 0.3829(15) 0.4671(14) 0.2658(10) 0.022(2) Uani 0.278(6) 1 d D U P C 2
F3A F 0.3451(6) 0.5459(5) 0.3449(6) 0.0283(13) Uani 0.278(6) 1 d D U P C 2
F4A F 0.4989(3) 0.5323(4) 0.2981(5) 0.0312(11) Uani 0.278(6) 1 d D U P C 2
F5 F 0.46266(6) 0.42030(6) 0.11465(5) 0.02303(18) Uani 1 1 d . . . . .
F6 F 0.61638(6) 0.43486(6) 0.05303(6) 0.02320(18) Uani 1 1 d . . . . .
F7 F 0.56434(6) 0.50585(5) 0.13679(6) 0.02341(18) Uani 1 1 d . . . . .
F8 F 0.58694(6) 0.35937(5) 0.19559(6) 0.02325(18) Uani 1 1 d . . . . .
B3 B 0.5779(2) 0.2106(2) 0.4288(2) 0.0233(6) Uani 0.764(8) 1 d D U P D 1
F9 F 0.5297(5) 0.1499(3) 0.4160(4) 0.0292(8) Uani 0.764(8) 1 d D U P D 1
F10 F 0.5380(2) 0.29326(18) 0.37839(18) 0.0252(6) Uani 0.764(8) 1 d D U P D 1
F11 F 0.5660(3) 0.20076(15) 0.51089(13) 0.0476(7) Uani 0.764(8) 1 d D U P D 1
F12 F 0.67429(13) 0.2086(2) 0.4022(3) 0.0507(8) Uani 0.764(8) 1 d D U P D 1
B3A B 0.5665(7) 0.2038(8) 0.4376(6) 0.0308(17) Uani 0.236(8) 1 d D U P D 2
F9A F 0.5336(15) 0.1383(11) 0.4209(13) 0.028(2) Uani 0.236(8) 1 d D U P D 2
F10A F 0.5585(8) 0.2813(7) 0.3647(6) 0.0290(17) Uani 0.236(8) 1 d D U P D 2
F11A F 0.5178(9) 0.2071(6) 0.5086(5) 0.0536(18) Uani 0.236(8) 1 d D U P D 2
F12A F 0.6625(6) 0.1914(4) 0.4489(8) 0.0540(19) Uani 0.236(8) 1 d D U P D 2
O1 O 0.51656(9) 0.86016(8) 0.09225(8) 0.0311(3) Uani 1 1 d . . . . .
O2 O 0.41331(10) 1.01037(8) -0.15324(8) 0.0357(3) Uani 1 1 d . . . . .
O3 O 0.17491(9) 0.62433(8) -0.05241(8) 0.0310(3) Uani 1 1 d . . . . .
O4 O 0.05618(8) 0.85040(9) -0.01920(9) 0.0394(3) Uani 1 1 d . . . . .
O5 O -0.00445(8) 0.13863(7) 0.39144(7) 0.0266(2) Uani 1 1 d . . . . .
O6 O 0.11106(10) 0.06128(8) 0.21127(8) 0.0337(3) Uani 1 1 d . . . . .
O7 O -0.01589(7) 0.34285(7) 0.22828(7) 0.0255(2) Uani 1 1 d . . . . .
O8 O 0.24946(7) 0.49142(6) 0.13058(6) 0.0195(2) Uani 1 1 d . . . . .
O9 O 0.41533(10) 0.33270(9) 0.82604(8) 0.0387(3) Uani 1 1 d . . . . .
O10 O 0.13369(10) 0.24028(8) 0.82489(9) 0.0408(3) Uani 1 1 d . . . . .
O11 O 0.03918(9) 0.66388(7) 0.57631(8) 0.0304(3) Uani 1 1 d . . . . .
O12 O 0.06505(8) 0.42075(8) 0.53130(7) 0.0282(2) Uani 1 1 d . . . . .
N1 N 0.39779(9) 0.62082(8) 0.07911(8) 0.0180(2) Uani 1 1 d . . . . .
H1A H 0.4317(14) 0.5720(13) 0.1089(12) 0.027 Uiso 1 1 d . U . . .
H1B H 0.3575(14) 0.6072(12) 0.0532(12) 0.027 Uiso 1 1 d . U . . .
N2 N 0.39686(9) 0.29301(8) 0.27999(7) 0.0158(2) Uani 1 1 d . . . . .
H2A H 0.3786(13) 0.3412(13) 0.2418(12) 0.024 Uiso 1 1 d . U . . .
H2B H 0.4489(14) 0.3013(12) 0.2932(12) 0.024 Uiso 1 1 d . U . . .
N3 N 0.32748(9) 0.57522(9) 0.69887(8) 0.0201(2) Uani 1 1 d . . . . .
H3A H 0.3606(14) 0.6183(13) 0.6981(12) 0.030 Uiso 1 1 d . U . . .
H3B H 0.3639(14) 0.5257(13) 0.7200(13) 0.030 Uiso 1 1 d . U . . .
C1 C 0.45023(11) 0.86200(9) 0.05881(9) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.38687(11) 0.95416(9) -0.09168(10) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.20665(10) 0.68260(10) -0.04822(9) 0.0214(3) Uani 1 1 d . . . . .
C4 C 0.13156(11) 0.82188(11) -0.02871(10) 0.0255(3) Uani 1 1 d . . . . .
C5 C 0.34604(10) 0.65549(9) 0.13877(9) 0.0181(3) Uani 1 1 d . . . . .
H5A H 0.394003 0.670276 0.167799 0.022 Uiso 1 1 calc R U . . .
H5B H 0.306971 0.609190 0.182481 0.022 Uiso 1 1 calc R U . . .
C6 C 0.46538(10) 0.68140(9) 0.01337(9) 0.0174(3) Uani 1 1 d . . . . .
H6A H 0.502709 0.650248 -0.017905 0.021 Uiso 1 1 calc R U . . .
H6B H 0.511090 0.699524 0.041811 0.021 Uiso 1 1 calc R U . . .
C7 C 0.32036(13) 1.01148(11) 0.08930(11) 0.0305(3) Uani 1 1 d . . . . .
H7A H 0.367613 1.047013 0.045229 0.046 Uiso 1 1 calc R U . . .
H7B H 0.353291 0.970811 0.137736 0.046 Uiso 1 1 calc R U . . .
H7C H 0.275319 1.048797 0.107551 0.046 Uiso 1 1 calc R U . . .
C8 C 0.18954(16) 1.03830(12) -0.03191(13) 0.0429(5) Uani 1 1 d . . . . .
H8A H 0.235013 1.075091 -0.076982 0.064 Uiso 1 1 calc R U . . .
H8B H 0.151837 1.072943 -0.005328 0.064 Uiso 1 1 calc R U . . .
H8C H 0.146534 1.013522 -0.056003 0.064 Uiso 1 1 calc R U . . .
C9 C 0.16064(12) 0.90442(11) 0.13165(12) 0.0315(4) Uani 1 1 d . . . . .
H9A H 0.116588 0.874860 0.113399 0.047 Uiso 1 1 calc R U . . .
H9B H 0.125347 0.950175 0.144658 0.047 Uiso 1 1 calc R U . . .
H9C H 0.189206 0.862817 0.182309 0.047 Uiso 1 1 calc R U . . .
C10 C 0.19201(16) 0.96826(12) -0.21280(12) 0.0389(4) Uani 1 1 d . . . . .
H10A H 0.191096 0.996639 -0.274468 0.058 Uiso 1 1 calc R U . . .
H10B H 0.233804 0.999249 -0.194101 0.058 Uiso 1 1 calc R U . . .
H10C H 0.126867 0.968697 -0.186002 0.058 Uiso 1 1 calc R U . . .
C11 C 0.15543(15) 0.81628(13) -0.22994(12) 0.0405(4) Uani 1 1 d . . . . .
H11A H 0.152826 0.855214 -0.289758 0.061 Uiso 1 1 calc R U . . .
H11B H 0.091307 0.812946 -0.200260 0.061 Uiso 1 1 calc R U . . .
H11C H 0.177971 0.758589 -0.225362 0.061 Uiso 1 1 calc R U . . .
C12 C 0.34547(13) 0.86970(13) -0.25324(10) 0.0348(4) Uani 1 1 d . . . . .
H12A H 0.330639 0.904200 -0.311728 0.052 Uiso 1 1 calc R U . . .
H12B H 0.371549 0.812705 -0.248071 0.052 Uiso 1 1 calc R U . . .
H12C H 0.392843 0.899004 -0.238065 0.052 Uiso 1 1 calc R U . . .
C13 C 0.07064(10) 0.14260(9) 0.35686(9) 0.0190(3) Uani 1 1 d . . . . .
C14 C 0.14281(11) 0.09871(9) 0.24372(9) 0.0222(3) Uani 1 1 d . . . . .
C15 C 0.06513(10) 0.32971(9) 0.21816(8) 0.0168(3) Uani 1 1 d . . . . .
C16 C 0.22956(9) 0.41987(9) 0.15888(8) 0.0145(2) Uani 1 1 d . . . . .
C17 C 0.32860(10) 0.27087(9) 0.35718(8) 0.0172(3) Uani 1 1 d . . . . .
H17A H 0.330021 0.316073 0.379067 0.021 Uiso 1 1 calc R U . . .
H17B H 0.350719 0.215637 0.401155 0.021 Uiso 1 1 calc R U . . .
C18 C 0.41030(10) 0.22642(9) 0.24460(9) 0.0168(3) Uani 1 1 d . . . . .
H18A H 0.427750 0.170450 0.290153 0.020 Uiso 1 1 calc R U . . .
H18B H 0.464681 0.242324 0.200241 0.020 Uiso 1 1 calc R U . . .
C19 C 0.17957(13) -0.05624(10) 0.43946(11) 0.0314(4) Uani 1 1 d . . . . .
H19A H 0.128657 -0.040747 0.474678 0.047 Uiso 1 1 calc R U . . .
H19B H 0.216231 -0.107124 0.475270 0.047 Uiso 1 1 calc R U . . .
H19C H 0.151043 -0.069264 0.397330 0.047 Uiso 1 1 calc R U . . .
C20 C 0.35071(14) -0.01338(11) 0.33268(12) 0.0374(4) Uani 1 1 d . . . . .
H20A H 0.378899 -0.065920 0.374642 0.056 Uiso 1 1 calc R U . . .
H20B H 0.400834 0.028392 0.303204 0.056 Uiso 1 1 calc R U . . .
H20C H 0.321734 -0.027748 0.291616 0.056 Uiso 1 1 calc R U . . .
C21 C 0.32028(14) 0.03558(11) 0.47152(11) 0.0334(4) Uani 1 1 d . . . . .
H21A H 0.338710 -0.023544 0.509049 0.050 Uiso 1 1 calc R U . . .
H21B H 0.277467 0.061749 0.503727 0.050 Uiso 1 1 calc R U . . .
H21C H 0.377804 0.069667 0.447921 0.050 Uiso 1 1 calc R U . . .
C22 C 0.13518(15) 0.24488(11) 0.04579(11) 0.0324(4) Uani 1 1 d . . . . .
H22A H 0.073092 0.224367 0.076815 0.049 Uiso 1 1 calc R U . . .
H22B H 0.183625 0.197691 0.063964 0.049 Uiso 1 1 calc R U . . .
H22C H 0.130052 0.264503 -0.015070 0.049 Uiso 1 1 calc R U . . .
C23 C 0.08098(11) 0.41779(10) 0.01889(9) 0.0237(3) Uani 1 1 d . . . . .
H23A H 0.094916 0.470274 0.025310 0.036 Uiso 1 1 calc R U . . .
H23B H 0.017208 0.398565 0.046556 0.036 Uiso 1 1 calc R U . . .
H23C H 0.082689 0.430034 -0.041422 0.036 Uiso 1 1 calc R U . . .
C24 C 0.27570(11) 0.37051(13) -0.00519(10) 0.0301(4) Uani 1 1 d . . . . .
H24A H 0.326934 0.325745 0.011501 0.045 Uiso 1 1 calc R U . . .
H24B H 0.296734 0.423476 -0.003723 0.045 Uiso 1 1 calc R U . . .
H24C H 0.260818 0.382238 -0.062681 0.045 Uiso 1 1 calc R U . . .
C25 C 0.35358(11) 0.35697(10) 0.78284(10) 0.0240(3) Uani 1 1 d . . . . .
C26 C 0.17964(12) 0.29889(10) 0.78380(10) 0.0250(3) Uani 1 1 d . . . . .
C27 C 0.06552(10) 0.59337(10) 0.60753(9) 0.0197(3) Uani 1 1 d . . . . .
C28 C 0.08405(10) 0.44664(10) 0.57903(9) 0.0191(3) Uani 1 1 d . . . . .
C29 C 0.23735(10) 0.56812(10) 0.75464(10) 0.0203(3) Uani 1 1 d . . . . .
H29A H 0.197038 0.621186 0.728749 0.024 Uiso 1 1 calc R U . . .
H29B H 0.253524 0.565060 0.809759 0.024 Uiso 1 1 calc R U . . .
C30 C 0.31355(11) 0.59258(10) 0.60952(9) 0.0213(3) Uani 1 1 d . . . . .
H30A H 0.376171 0.605799 0.575413 0.026 Uiso 1 1 calc R U . . .
H30B H 0.270497 0.644303 0.586527 0.026 Uiso 1 1 calc R U . . .
C31 C 0.43819(11) 0.35065(12) 0.59645(11) 0.0291(3) Uani 1 1 d . . . . .
H31A H 0.467485 0.312046 0.570591 0.044 Uiso 1 1 calc R U . . .
H31B H 0.479948 0.352501 0.637108 0.044 Uiso 1 1 calc R U . . .
H31C H 0.429611 0.408863 0.552293 0.044 Uiso 1 1 calc R U . . .
C32 C 0.34962(15) 0.19833(11) 0.71703(12) 0.0364(4) Uani 1 1 d . . . . .
H32A H 0.386242 0.170971 0.682642 0.055 Uiso 1 1 calc R U . . .
H32B H 0.289633 0.168363 0.741842 0.055 Uiso 1 1 calc R U . . .
H32C H 0.387449 0.194948 0.762370 0.055 Uiso 1 1 calc R U . . .
C33 C 0.25980(13) 0.30228(13) 0.56935(12) 0.0348(4) Uani 1 1 d . . . . .
H33A H 0.252282 0.359579 0.523436 0.052 Uiso 1 1 calc R U . . .
H33B H 0.196473 0.278909 0.593620 0.052 Uiso 1 1 calc R U . . .
H33C H 0.296579 0.263652 0.546996 0.052 Uiso 1 1 calc R U . . .
C34 C -0.04615(10) 0.40593(10) 0.83830(9) 0.0211(3) Uani 1 1 d . . . . .
H34A H -0.038292 0.457882 0.847905 0.032 Uiso 1 1 calc R U . . .
H34B H 0.001619 0.361368 0.867296 0.032 Uiso 1 1 calc R U . . .
H34C H -0.110632 0.384457 0.860565 0.032 Uiso 1 1 calc R U . . .
C35 C -0.13077(10) 0.50605(11) 0.68475(10) 0.0253(3) Uani 1 1 d . . . . .
H35A H -0.132554 0.519513 0.624470 0.038 Uiso 1 1 calc R U . . .
H35B H -0.123778 0.559403 0.692109 0.038 Uiso 1 1 calc R U . . .
H35C H -0.190451 0.479069 0.715910 0.038 Uiso 1 1 calc R U . . .
C36 C -0.06679(13) 0.33376(12) 0.72179(12) 0.0327(4) Uani 1 1 d . . . . .
H36A H -0.069390 0.342494 0.662749 0.049 Uiso 1 1 calc R U . . .
H36B H -0.130380 0.319174 0.752269 0.049 Uiso 1 1 calc R U . . .
H36C H -0.020662 0.286488 0.748526 0.049 Uiso 1 1 calc R U . . .
B2 B 0.55794(11) 0.43038(10) 0.12432(10) 0.0171(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.7693(15) . ?
Fe1 C1 1.7779(15) . ?
Fe1 S1 2.2405(4) . ?
Fe1 P1 2.2461(4) . ?
Fe1 S2 2.2482(4) . ?
Fe1 Fe2 2.5689(3) . ?
Fe2 C4 1.7575(16) . ?
Fe2 C3 1.7833(15) . ?
Fe2 P2 2.2350(4) . ?
Fe2 S1 2.2563(4) . ?
Fe2 S2 2.2658(4) . ?
Fe3 C14 1.7628(15) . ?
Fe3 C13 1.7754(15) . ?
Fe3 P3 2.2374(4) . ?
Fe3 S4 2.2518(4) . ?
Fe3 S3 2.2653(4) . ?
Fe3 Fe4 2.5444(3) . ?
Fe4 C15 1.7709(14) . ?
Fe4 C16 1.7725(14) . ?
Fe4 P4 2.2179(4) . ?
Fe4 S4 2.2605(4) . ?
Fe4 S3 2.2773(4) . ?
Fe5 C26 1.7574(16) . ?
Fe5 C25 1.7705(15) . ?
Fe5 P5 2.2208(4) . ?
Fe5 S6 2.2618(4) . ?
Fe5 S5 2.2683(4) . ?
Fe5 Fe6 2.5696(3) . ?
Fe6 C28 1.7691(15) . ?
Fe6 C27 1.7823(15) . ?
Fe6 S6 2.2433(4) . ?
Fe6 S5 2.2439(4) . ?
Fe6 P6 2.2443(4) . ?
Cl1 C37 1.760(5) . ?
Cl2 C37 1.764(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
Cl1A C37A 1.763(6) . ?
Cl2A C37A 1.761(7) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
Cl3 C38 1.759(3) . ?
Cl4 C38 1.749(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Cl3A C38A 1.757(10) . ?
Cl4A C38A 1.737(10) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
S1 C5 1.8115(14) . ?
S2 C6 1.8192(14) . ?
S3 C17 1.8114(14) . ?
S4 C18 1.8181(14) . ?
S5 C29 1.8165(14) . ?
S6 C30 1.8128(15) . ?
P1 C8 1.8207(18) . ?
P1 C9 1.8212(18) . ?
P1 C7 1.8233(17) . ?
P2 C11 1.8110(18) . ?
P2 C12 1.8117(19) . ?
P2 C10 1.8209(18) . ?
P3 C19 1.8152(16) . ?
P3 C21 1.8174(17) . ?
P3 C20 1.8256(18) . ?
P4 C24 1.8077(16) . ?
P4 C23 1.8101(15) . ?
P4 C22 1.8118(16) . ?
P5 C31 1.8103(17) . ?
P5 C33 1.8111(17) . ?
P5 C32 1.8185(17) . ?
P6 C36 1.8144(16) . ?
P6 C35 1.8192(15) . ?
P6 C34 1.8217(14) . ?
B1 F4 1.379(3) . ?
B1 F1 1.381(3) . ?
B1 F3 1.383(3) . ?
B1 F2 1.413(3) . ?
B1A F1A 1.374(8) . ?
B1A F3A 1.378(8) . ?
B1A F4A 1.382(8) . ?
B1A F2A 1.413(7) . ?
F5 B2 1.3999(17) . ?
F6 B2 1.3857(17) . ?
F7 B2 1.3970(17) . ?
F8 B2 1.4020(17) . ?
B3 F11 1.359(3) . ?
B3 F9 1.381(3) . ?
B3 F12 1.383(3) . ?
B3 F10 1.425(3) . ?
B3A F11A 1.363(8) . ?
B3A F12A 1.372(8) . ?
B3A F9A 1.383(8) . ?
B3A F10A 1.411(8) . ?
O1 C1 1.1448(19) . ?
O2 C2 1.1498(19) . ?
O3 C3 1.1491(19) . ?
O4 C4 1.153(2) . ?
O5 C13 1.1462(18) . ?
O6 C14 1.1485(19) . ?
O7 C15 1.1504(17) . ?
O8 C16 1.1528(17) . ?
O9 C25 1.1505(19) . ?
O10 C26 1.154(2) . ?
O11 C27 1.1437(18) . ?
O12 C28 1.1503(18) . ?
N1 C6 1.4865(18) . ?
N1 C5 1.4893(18) . ?
N1 H1A 0.91(2) . ?
N1 H1B 0.86(2) . ?
N2 C18 1.4861(18) . ?
N2 C17 1.4883(17) . ?
N2 H2A 0.86(2) . ?
N2 H2B 0.83(2) . ?
N3 C29 1.4864(18) . ?
N3 C30 1.4912(19) . ?
N3 H3A 0.89(2) . ?
N3 H3B 0.91(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 96.77(7) . . ?
C2 Fe1 S1 159.49(5) . . ?
C1 Fe1 S1 103.52(5) . . ?
C2 Fe1 P1 90.11(5) . . ?
C1 Fe1 P1 96.42(5) . . ?
S1 Fe1 P1 90.576(15) . . ?
C2 Fe1 S2 88.63(5) . . ?
C1 Fe1 S2 101.09(5) . . ?
S1 Fe1 S2 84.605(14) . . ?
P1 Fe1 S2 162.475(16) . . ?
C2 Fe1 Fe2 105.05(5) . . ?
C1 Fe1 Fe2 146.81(5) . . ?
S1 Fe1 Fe2 55.450(10) . . ?
P1 Fe1 Fe2 108.059(14) . . ?
S2 Fe1 Fe2 55.636(10) . . ?
C4 Fe2 C3 96.85(7) . . ?
C4 Fe2 P2 86.89(6) . . ?
C3 Fe2 P2 93.91(5) . . ?
C4 Fe2 S1 88.49(5) . . ?
C3 Fe2 S1 108.52(5) . . ?
P2 Fe2 S1 157.484(16) . . ?
C4 Fe2 S2 154.38(5) . . ?
C3 Fe2 S2 108.77(5) . . ?
P2 Fe2 S2 90.908(15) . . ?
S1 Fe2 S2 83.837(13) . . ?
C4 Fe2 Fe1 100.95(5) . . ?
C3 Fe2 Fe1 154.90(5) . . ?
P2 Fe2 Fe1 104.534(13) . . ?
S1 Fe2 Fe1 54.873(10) . . ?
S2 Fe2 Fe1 54.990(10) . . ?
C14 Fe3 C13 88.50(7) . . ?
C14 Fe3 P3 91.90(5) . . ?
C13 Fe3 P3 99.31(5) . . ?
C14 Fe3 S4 93.34(5) . . ?
C13 Fe3 S4 159.88(5) . . ?
P3 Fe3 S4 100.648(15) . . ?
C14 Fe3 S3 159.98(5) . . ?
C13 Fe3 S3 86.10(5) . . ?
P3 Fe3 S3 107.993(15) . . ?
S4 Fe3 S3 85.372(13) . . ?
C14 Fe3 Fe4 106.99(5) . . ?
C13 Fe3 Fe4 104.51(5) . . ?
P3 Fe3 Fe4 149.722(14) . . ?
S4 Fe3 Fe4 55.838(10) . . ?
S3 Fe3 Fe4 56.159(10) . . ?
C15 Fe4 C16 100.92(6) . . ?
C15 Fe4 P4 89.95(4) . . ?
C16 Fe4 P4 88.02(4) . . ?
C15 Fe4 S4 144.15(5) . . ?
C16 Fe4 S4 114.73(4) . . ?
P4 Fe4 S4 87.775(13) . . ?
C15 Fe4 S3 90.23(4) . . ?
C16 Fe4 S3 104.02(4) . . ?
P4 Fe4 S3 167.698(15) . . ?
S4 Fe4 S3 84.892(13) . . ?
C15 Fe4 Fe3 92.83(4) . . ?
C16 Fe4 Fe3 155.82(4) . . ?
P4 Fe4 Fe3 111.994(12) . . ?
S4 Fe4 Fe3 55.514(10) . . ?
S3 Fe4 Fe3 55.714(10) . . ?
C26 Fe5 C25 99.99(8) . . ?
C26 Fe5 P5 90.38(5) . . ?
C25 Fe5 P5 88.35(5) . . ?
C26 Fe5 S6 141.95(5) . . ?
C25 Fe5 S6 117.83(6) . . ?
P5 Fe5 S6 86.913(15) . . ?
C26 Fe5 S5 92.04(5) . . ?
C25 Fe5 S5 101.39(5) . . ?
P5 Fe5 S5 169.390(16) . . ?
S6 Fe5 S5 84.816(14) . . ?
C26 Fe5 Fe6 92.79(5) . . ?
C25 Fe5 Fe6 153.62(5) . . ?
P5 Fe5 Fe6 114.727(13) . . ?
S6 Fe5 Fe6 54.887(10) . . ?
S5 Fe5 Fe6 54.839(10) . . ?
C28 Fe6 C27 100.14(7) . . ?
C28 Fe6 S6 90.38(5) . . ?
C27 Fe6 S6 99.50(5) . . ?
C28 Fe6 S5 155.80(5) . . ?
C27 Fe6 S5 104.06(5) . . ?
S6 Fe6 S5 85.821(13) . . ?
C28 Fe6 P6 86.67(5) . . ?
C27 Fe6 P6 94.45(5) . . ?
S6 Fe6 P6 166.045(16) . . ?
S5 Fe6 P6 91.297(14) . . ?
C28 Fe6 Fe5 102.91(5) . . ?
C27 Fe6 Fe5 145.66(5) . . ?
S6 Fe6 Fe5 55.563(10) . . ?
S5 Fe6 Fe5 55.735(10) . . ?
P6 Fe6 Fe5 111.897(13) . . ?
Cl1 C37 Cl2 112.3(4) . . ?
Cl1 C37 H37A 109.1 . . ?
Cl2 C37 H37A 109.1 . . ?
Cl1 C37 H37B 109.1 . . ?
Cl2 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
Cl2A C37A Cl1A 110.7(6) . . ?
Cl2A C37A H37C 109.5 . . ?
Cl1A C37A H37C 109.5 . . ?
Cl2A C37A H37D 109.5 . . ?
Cl1A C37A H37D 109.5 . . ?
H37C C37A H37D 108.1 . . ?
Cl4 C38 Cl3 110.07(18) . . ?
Cl4 C38 H38A 109.6 . . ?
Cl3 C38 H38A 109.6 . . ?
Cl4 C38 H38B 109.6 . . ?
Cl3 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
Cl4A C38A Cl3A 104.3(8) . . ?
Cl4A C38A H38C 110.9 . . ?
Cl3A C38A H38C 110.9 . . ?
Cl4A C38A H38D 110.9 . . ?
Cl3A C38A H38D 110.9 . . ?
H38C C38A H38D 108.9 . . ?
C5 S1 Fe1 111.80(5) . . ?
C5 S1 Fe2 112.94(5) . . ?
Fe1 S1 Fe2 69.677(12) . . ?
C6 S2 Fe1 109.25(5) . . ?
C6 S2 Fe2 113.72(5) . . ?
Fe1 S2 Fe2 69.374(12) . . ?
C17 S3 Fe3 114.42(5) . . ?
C17 S3 Fe4 109.64(4) . . ?
Fe3 S3 Fe4 68.128(11) . . ?
C18 S4 Fe3 111.85(5) . . ?
C18 S4 Fe4 110.11(5) . . ?
Fe3 S4 Fe4 68.648(11) . . ?
C29 S5 Fe6 111.56(5) . . ?
C29 S5 Fe5 110.20(5) . . ?
Fe6 S5 Fe5 69.425(11) . . ?
C30 S6 Fe6 110.89(5) . . ?
C30 S6 Fe5 111.04(5) . . ?
Fe6 S6 Fe5 69.551(12) . . ?
C8 P1 C9 101.88(10) . . ?
C8 P1 C7 101.69(9) . . ?
C9 P1 C7 102.29(8) . . ?
C8 P1 Fe1 116.94(7) . . ?
C9 P1 Fe1 118.99(6) . . ?
C7 P1 Fe1 112.65(6) . . ?
C11 P2 C12 102.22(10) . . ?
C11 P2 C10 101.40(9) . . ?
C12 P2 C10 102.33(10) . . ?
C11 P2 Fe2 113.73(7) . . ?
C12 P2 Fe2 118.38(6) . . ?
C10 P2 Fe2 116.41(6) . . ?
C19 P3 C21 103.18(8) . . ?
C19 P3 C20 101.21(9) . . ?
C21 P3 C20 102.49(9) . . ?
C19 P3 Fe3 113.33(6) . . ?
C21 P3 Fe3 119.89(6) . . ?
C20 P3 Fe3 114.42(6) . . ?
C24 P4 C23 102.65(8) . . ?
C24 P4 C22 102.36(9) . . ?
C23 P4 C22 102.96(8) . . ?
C24 P4 Fe4 113.63(5) . . ?
C23 P4 Fe4 113.64(5) . . ?
C22 P4 Fe4 119.56(6) . . ?
C31 P5 C33 103.49(9) . . ?
C31 P5 C32 103.31(9) . . ?
C33 P5 C32 102.04(9) . . ?
C31 P5 Fe5 113.49(6) . . ?
C33 P5 Fe5 118.91(6) . . ?
C32 P5 Fe5 113.75(6) . . ?
C36 P6 C35 101.88(8) . . ?
C36 P6 C34 101.51(8) . . ?
C35 P6 C34 102.87(7) . . ?
C36 P6 Fe6 117.25(6) . . ?
C35 P6 Fe6 112.69(5) . . ?
C34 P6 Fe6 118.35(5) . . ?
F4 B1 F1 110.2(3) . . ?
F4 B1 F3 109.9(3) . . ?
F1 B1 F3 109.8(3) . . ?
F4 B1 F2 108.8(4) . . ?
F1 B1 F2 108.7(4) . . ?
F3 B1 F2 109.3(4) . . ?
F1A B1A F3A 109.9(7) . . ?
F1A B1A F4A 110.0(7) . . ?
F3A B1A F4A 109.2(7) . . ?
F1A B1A F2A 108.9(10) . . ?
F3A B1A F2A 109.5(10) . . ?
F4A B1A F2A 109.3(10) . . ?
F11 B3 F9 112.1(3) . . ?
F11 B3 F12 110.6(2) . . ?
F9 B3 F12 111.1(3) . . ?
F11 B3 F10 107.9(3) . . ?
F9 B3 F10 107.1(3) . . ?
F12 B3 F10 108.0(2) . . ?
F11A B3A F12A 108.8(8) . . ?
F11A B3A F9A 110.6(11) . . ?
F12A B3A F9A 110.8(11) . . ?
F11A B3A F10A 113.4(9) . . ?
F12A B3A F10A 105.5(8) . . ?
F9A B3A F10A 107.6(10) . . ?
C6 N1 C5 114.51(11) . . ?
C6 N1 H1A 107.9(12) . . ?
C5 N1 H1A 109.1(12) . . ?
C6 N1 H1B 107.3(13) . . ?
C5 N1 H1B 110.2(13) . . ?
H1A N1 H1B 107.6(17) . . ?
C18 N2 C17 115.05(11) . . ?
C18 N2 H2A 109.5(12) . . ?
C17 N2 H2A 109.2(12) . . ?
C18 N2 H2B 109.6(13) . . ?
C17 N2 H2B 106.5(13) . . ?
H2A N2 H2B 106.6(18) . . ?
C29 N3 C30 114.74(11) . . ?
C29 N3 H3A 108.5(13) . . ?
C30 N3 H3A 107.8(13) . . ?
C29 N3 H3B 109.9(13) . . ?
C30 N3 H3B 107.7(13) . . ?
H3A N3 H3B 108.0(18) . . ?
O1 C1 Fe1 176.87(14) . . ?
O2 C2 Fe1 177.01(15) . . ?
O3 C3 Fe2 174.87(14) . . ?
O4 C4 Fe2 179.20(15) . . ?
N1 C5 S1 115.38(9) . . ?
N1 C5 H5A 108.4 . . ?
S1 C5 H5A 108.4 . . ?
N1 C5 H5B 108.4 . . ?
S1 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
N1 C6 S2 114.42(9) . . ?
N1 C6 H6A 108.7 . . ?
S2 C6 H6A 108.7 . . ?
N1 C6 H6B 108.7 . . ?
S2 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 Fe3 177.13(14) . . ?
O6 C14 Fe3 176.01(14) . . ?
O7 C15 Fe4 178.00(14) . . ?
O8 C16 Fe4 175.43(12) . . ?
N2 C17 S3 114.36(9) . . ?
N2 C17 H17A 108.7 . . ?
S3 C17 H17A 108.7 . . ?
N2 C17 H17B 108.7 . . ?
S3 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N2 C18 S4 114.42(9) . . ?
N2 C18 H18A 108.7 . . ?
S4 C18 H18A 108.7 . . ?
N2 C18 H18B 108.7 . . ?
S4 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
P3 C19 H19A 109.5 . . ?
P3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P3 C20 H20A 109.5 . . ?
P3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P3 C21 H21A 109.5 . . ?
P3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P4 C22 H22A 109.5 . . ?
P4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P4 C23 H23A 109.5 . . ?
P4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P4 C24 H24A 109.5 . . ?
P4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C25 Fe5 174.90(16) . . ?
O10 C26 Fe5 177.87(15) . . ?
O11 C27 Fe6 177.89(14) . . ?
O12 C28 Fe6 178.45(14) . . ?
N3 C29 S5 114.29(10) . . ?
N3 C29 H29A 108.7 . . ?
S5 C29 H29A 108.7 . . ?
N3 C29 H29B 108.7 . . ?
S5 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
N3 C30 S6 113.65(10) . . ?
N3 C30 H30A 108.8 . . ?
S6 C30 H30A 108.8 . . ?
N3 C30 H30B 108.8 . . ?
S6 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
P5 C31 H31A 109.5 . . ?
P5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P5 C32 H32A 109.5 . . ?
P5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P5 C33 H33A 109.5 . . ?
P5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P6 C34 H34A 109.5 . . ?
P6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
P6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P6 C35 H35A 109.5 . . ?
P6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P6 C36 H36A 109.5 . . ?
P6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F6 B2 F7 109.75(12) . . ?
F6 B2 F5 110.17(12) . . ?
F7 B2 F5 109.45(12) . . ?
F6 B2 F8 109.81(12) . . ?
F7 B2 F8 109.08(12) . . ?
F5 B2 F8 108.56(11) . . ?

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
C6 N1 C5 S1 62.58(14) . . . . ?
Fe1 S1 C5 N1 -65.25(11) . . . . ?
Fe2 S1 C5 N1 11.05(12) . . . . ?
C5 N1 C6 S2 -66.20(14) . . . . ?
Fe1 S2 C6 N1 71.18(10) . . . . ?
Fe2 S2 C6 N1 -4.10(11) . . . . ?
C18 N2 C17 S3 -64.39(14) . . . . ?
Fe3 S3 C17 N2 62.58(11) . . . . ?
Fe4 S3 C17 N2 -11.62(11) . . . . ?
C17 N2 C18 S4 68.23(13) . . . . ?
Fe3 S4 C18 N2 -68.47(10) . . . . ?
Fe4 S4 C18 N2 5.80(11) . . . . ?
C30 N3 C29 S5 66.45(15) . . . . ?
Fe6 S5 C29 N3 -65.96(11) . . . . ?
Fe5 S5 C29 N3 9.14(12) . . . . ?
C29 N3 C30 S6 -67.82(15) . . . . ?
Fe6 S6 C30 N3 68.47(11) . . . . ?
Fe5 S6 C30 N3 -6.83(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A F5 0.91(2) 2.54(2) 3.2757(15) 138.1(16) . yes
N1 H1A F7 0.91(2) 2.10(2) 2.9149(15) 149.4(17) . yes
N1 H1B F6 0.86(2) 2.23(2) 2.8532(15) 129.7(17) 2_665 yes
N1 H1B O8 0.86(2) 2.41(2) 2.9428(16) 120.4(16) . yes
N2 H2A F2^a 0.86(2) 2.41(2) 2.914(8) 118.1(15) . yes
N2 H2A F2A^b 0.86(2) 2.35(3) 2.86(2) 118.5(16) . yes
N2 H2A F5 0.86(2) 2.304(19) 2.8988(15) 126.7(16) . yes
N2 H2B F8 0.83(2) 2.407(19) 2.9640(15) 125.2(16) . yes
N2 H2B F10^a 0.83(2) 2.00(2) 2.764(3) 152.3(18) . yes
N2 H2B F10A^b 0.83(2) 2.01(2) 2.794(11) 157.9(18) . yes
N3 H3A F8 0.89(2) 2.24(2) 2.9047(15) 130.6(17) 2_666 yes
N3 H3A F10^a 0.89(2) 2.08(2) 2.827(3) 140.7(17) 2_666 yes
N3 H3A F10A^b 0.89(2) 1.97(2) 2.780(12) 149.8(18) 2_666 yes
N3 H3B F4^a 0.91(2) 2.11(2) 2.729(2) 124.7(16) 2_666 yes
N3 H3B F4A^b 0.91(2) 2.15(2) 2.922(6) 142.8(17) 2_666 yes

_refine_diff_density_max         0.970
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.054



loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0530
0.00 1.00 0.00 0.0320
0.00 0.00 1.00 0.0670
0.00 0.00 -1.00 0.0620
-1.00 0.00 0.00 0.0420
1.00 0.00 0.00 0.0750
1.00 1.00 1.00 0.0800
####################################################################### 
# 
# 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_ed15Ls
_database_code_depnum_ccdc_archive 'CCDC 2104105'
loop_
_audit_author_name
_audit_author_address
'Toby Woods'
;University of Illinois
United States of America
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
? 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
; 
C31 H39 Fe2 N O4 P3 S2, B F4, 0.93(C4 H10 O), 0.07(C H2 Cl2) 
;
_chemical_formula_sum            'C34.79 H48.44 B Cl0.14 F4 Fe2 N O4.93 P3 S2'
_chemical_formula_structural     ?
_chemical_formula_weight         920.04

_chemical_absolute_configuration ?
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5415(3)
_cell_length_b                   17.0231(4)
_cell_length_c                   18.4766(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.5008(8)
_cell_angle_gamma                90
_cell_volume                     4173.68(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26830
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.49
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.079
_exptl_crystal_id                ed15Ls

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 1 -2) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.977
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'

_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2018). Four frame series 
were integrated and filtered for statistical outliers using SAINT v8.38A 
(Bruker, 2018) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). No decay correction was applied. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ed15Ls
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   ?
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60739

_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9573
_reflns_number_gt                8432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'APEX3 V2018.7-2 (Bruker, 2018)'

_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        
; 
SAINT V8.38A, XPREP v2014/2, (Bruker, 2018), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_structure_solution    'SHELXT-2014-5 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'
_computing_molecular_graphics    
; 
SHELXTL v2014-7 (Bruker, 2018), CrystalMaker v9.2.8 (CrystalMaker, 2016) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2018)'

_refine_special_details          
; 
Structure was phased by dual space methods (Sheldrick, 2015b). Systematic 
conditions suggested the unambiguous space group P2(1)/c. The space group 
choice was confirmed by successful convergence of the full-matrix least-squares 
refinement on F². The final difference Fourier map had no significant 
features. A final analysis of variance between observed and calculated 
structure factors showed a slight dependence on amplitude and little 
dependence on resolution. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+5.8109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9573
_refine_ls_number_parameters     511
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_ls_abs_structure_details ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.80222(2) 0.20003(2) 0.85515(2) 0.01603(7) Uani 1 1 d . . . . .
Fe2 Fe 0.72458(2) 0.21932(2) 0.97003(2) 0.01552(7) Uani 1 1 d . . . . .
S1 S 0.78196(4) 0.31748(3) 0.90691(3) 0.01661(10) Uani 1 1 d . . . . .
S2 S 0.63851(4) 0.18230(3) 0.85826(3) 0.01712(10) Uani 1 1 d . . . . .
P1 P 0.96982(4) 0.20732(3) 0.88700(3) 0.02114(11) Uani 1 1 d . . . . .
P2 P 0.70355(4) 0.09913(3) 1.01323(3) 0.01895(11) Uani 1 1 d . . . . .
P3 P 0.42521(4) 0.43573(3) 0.82966(3) 0.01663(10) Uani 1 1 d . . . . .
F1 F 0.42466(12) 0.32189(13) 0.45313(10) 0.0576(5) Uani 1 1 d . . . . .
F2 F 0.32962(12) 0.26182(8) 0.35424(8) 0.0341(3) Uani 1 1 d . . . . .
F3 F 0.27481(14) 0.37311(9) 0.40019(11) 0.0519(4) Uani 1 1 d . . . . .
F4 F 0.27946(13) 0.25994(9) 0.46418(9) 0.0433(4) Uani 1 1 d . . . . .
O1 O 0.78316(14) 0.24270(11) 0.69997(9) 0.0371(4) Uani 1 1 d . . . . .
O2 O 0.82803(14) 0.03077(10) 0.84372(11) 0.0369(4) Uani 1 1 d . . . . .
O3 O 0.58634(13) 0.29393(10) 1.05244(9) 0.0309(4) Uani 1 1 d . . . . .
O4 O 0.90999(12) 0.23282(10) 1.08076(9) 0.0278(3) Uani 1 1 d . . . . .
N1 N 0.57897(13) 0.34076(10) 0.83473(10) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.79293(16) 0.22621(13) 0.76141(12) 0.0236(4) Uani 1 1 d . . . . .
C2 C 0.81747(16) 0.09756(13) 0.84873(12) 0.0238(4) Uani 1 1 d . . . . .
C3 C 0.63865(16) 0.26442(12) 1.01886(12) 0.0211(4) Uani 1 1 d . . . . .
C4 C 0.83631(16) 0.22730(12) 1.03747(12) 0.0206(4) Uani 1 1 d . . . . .
C5 C 0.67943(15) 0.37192(12) 0.84578(12) 0.0209(4) Uani 1 1 d . . . . .
H5A H 0.677847 0.425743 0.865801 0.025 Uiso 1 1 calc R U . . .
H5B H 0.697828 0.376707 0.796725 0.025 Uiso 1 1 calc R U . . .
C6 C 0.56505(16) 0.26198(12) 0.80540(12) 0.0208(4) Uani 1 1 d . . . . .
H6A H 0.580948 0.262471 0.755370 0.025 Uiso 1 1 calc R U . . .
H6B H 0.492744 0.248624 0.799579 0.025 Uiso 1 1 calc R U . . .
C7 C 1.02748(17) 0.29870(14) 0.92526(14) 0.0303(5) Uani 1 1 d . . . . .
H7A H 1.100939 0.294457 0.932154 0.045 Uiso 1 1 calc R U . . .
H7B H 1.008814 0.308897 0.972983 0.045 Uiso 1 1 calc R U . . .
H7C H 1.003754 0.341985 0.891253 0.045 Uiso 1 1 calc R U . . .
C8 C 1.03139(18) 0.18963(16) 0.80951(14) 0.0326(5) Uani 1 1 d . . . . .
H8A H 1.013575 0.137114 0.789341 0.049 Uiso 1 1 calc R U . . .
H8B H 1.104612 0.193151 0.826343 0.049 Uiso 1 1 calc R U . . .
H8C H 1.009153 0.229100 0.771103 0.049 Uiso 1 1 calc R U . . .
C9 C 1.03246(17) 0.13577(15) 0.95406(14) 0.0303(5) Uani 1 1 d . . . . .
H9A H 1.012617 0.082622 0.936592 0.045 Uiso 1 1 calc R U . . .
H9B H 1.012806 0.144723 1.001646 0.045 Uiso 1 1 calc R U . . .
H9C H 1.105652 0.141484 0.960015 0.045 Uiso 1 1 calc R U . . .
C10 C 0.61886(19) 0.03073(13) 0.95607(13) 0.0282(5) Uani 1 1 d . . . . .
H10A H 0.551668 0.054260 0.942443 0.042 Uiso 1 1 calc R U . . .
H10B H 0.614777 -0.017918 0.983688 0.042 Uiso 1 1 calc R U . . .
H10C H 0.644468 0.018955 0.911260 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6525(2) 0.09855(15) 1.09740(13) 0.0315(5) Uani 1 1 d . . . . .
H11A H 0.583885 0.119866 1.086820 0.047 Uiso 1 1 calc R U . . .
H11B H 0.695045 0.130924 1.135076 0.047 Uiso 1 1 calc R U . . .
H11C H 0.651078 0.044547 1.115549 0.047 Uiso 1 1 calc R U . . .
C12 C 0.81653(18) 0.03985(14) 1.03964(15) 0.0310(5) Uani 1 1 d . . . . .
H12A H 0.843668 0.027304 0.995647 0.046 Uiso 1 1 calc R U . . .
H12B H 0.799917 -0.008911 1.062748 0.046 Uiso 1 1 calc R U . . .
H12C H 0.866974 0.069190 1.074767 0.046 Uiso 1 1 calc R U . . .
C13 C 0.51376(15) 0.36561(12) 0.88379(11) 0.0186(4) Uani 1 1 d . . . . .
H13A H 0.553302 0.391160 0.928435 0.022 Uiso 1 1 calc R U . . .
H13B H 0.477181 0.320190 0.899173 0.022 Uiso 1 1 calc R U . . .
C14 C 0.50068(15) 0.51797(12) 0.81251(12) 0.0189(4) Uani 1 1 d . . . . .
C15 C 0.54078(18) 0.56573(13) 0.87277(12) 0.0256(5) Uani 1 1 d . . . . .
H15 H 0.524607 0.555874 0.919668 0.031 Uiso 1 1 calc R U . . .
C16 C 0.60402(18) 0.62736(13) 0.86409(13) 0.0274(5) Uani 1 1 d . . . . .
H16 H 0.630629 0.660188 0.904907 0.033 Uiso 1 1 calc R U . . .
C17 C 0.62859(16) 0.64123(13) 0.79587(13) 0.0239(4) Uani 1 1 d . . . . .
H17 H 0.672688 0.683171 0.790170 0.029 Uiso 1 1 calc R U . . .
C18 C 0.58899(18) 0.59407(13) 0.73599(13) 0.0262(5) Uani 1 1 d . . . . .
H18 H 0.606310 0.603498 0.689396 0.031 Uiso 1 1 calc R U . . .
C19 C 0.52404(17) 0.53306(13) 0.74401(12) 0.0235(4) Uani 1 1 d . . . . .
H19 H 0.495560 0.501614 0.702618 0.028 Uiso 1 1 calc R U . . .
C20 C 0.33447(15) 0.47038(12) 0.88079(11) 0.0194(4) Uani 1 1 d . . . . .
C21 C 0.28807(18) 0.54336(14) 0.86294(14) 0.0297(5) Uani 1 1 d . . . . .
H21 H 0.307087 0.575299 0.825823 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2143(2) 0.56857(15) 0.89984(16) 0.0367(6) Uani 1 1 d . . . . .
H22 H 0.181910 0.617680 0.887572 0.044 Uiso 1 1 calc R U . . .
C23 C 0.18767(18) 0.52258(15) 0.95431(14) 0.0329(5) Uani 1 1 d . . . . .
H23 H 0.137560 0.540461 0.979806 0.040 Uiso 1 1 calc R U . . .
C24 C 0.23335(19) 0.45068(16) 0.97208(14) 0.0328(5) Uani 1 1 d . . . . .
H24 H 0.214542 0.419401 1.009709 0.039 Uiso 1 1 calc R U . . .
C25 C 0.30682(18) 0.42387(14) 0.93508(13) 0.0274(5) Uani 1 1 d . . . . .
H25 H 0.337751 0.374164 0.946908 0.033 Uiso 1 1 calc R U . . .
C26 C 0.36130(16) 0.38967(12) 0.74596(11) 0.0193(4) Uani 1 1 d . . . . .
C27 C 0.41212(17) 0.36728(12) 0.68992(12) 0.0216(4) Uani 1 1 d . . . . .
H27 H 0.482634 0.375852 0.696105 0.026 Uiso 1 1 calc R U . . .
C28 C 0.35997(18) 0.33285(12) 0.62585(12) 0.0255(5) Uani 1 1 d . . . . .
H28 H 0.394253 0.318659 0.587657 0.031 Uiso 1 1 calc R U . . .
C29 C 0.25702(19) 0.31904(13) 0.61752(13) 0.0283(5) Uani 1 1 d . . . . .
H29 H 0.221007 0.295874 0.573286 0.034 Uiso 1 1 calc R U . . .
C30 C 0.20668(18) 0.33885(14) 0.67328(13) 0.0285(5) Uani 1 1 d . . . . .
H30 H 0.136833 0.327681 0.667741 0.034 Uiso 1 1 calc R U . . .
C31 C 0.25804(17) 0.37503(13) 0.73736(12) 0.0238(4) Uani 1 1 d . . . . .
H31 H 0.223117 0.389695 0.775052 0.029 Uiso 1 1 calc R U . . .
O5 O 0.94398(14) 0.51258(12) 0.80509(11) 0.0346(5) Uani 0.930(3) 1 d . U P A 1
C32 C 0.9901(2) 0.41163(18) 0.73022(18) 0.0411(7) Uani 0.930(3) 1 d . U P A 1
H32A H 0.963846 0.366611 0.699242 0.062 Uiso 0.930(3) 1 calc R U P A 1
H32B H 1.039876 0.393374 0.772901 0.062 Uiso 0.930(3) 1 calc R U P A 1
H32C H 1.022161 0.448608 0.701389 0.062 Uiso 0.930(3) 1 calc R U P A 1
C33 C 0.9053(2) 0.45183(18) 0.75642(16) 0.0359(6) Uani 0.930(3) 1 d . U P A 1
H33A H 0.857094 0.473546 0.713695 0.043 Uiso 0.930(3) 1 calc R U P A 1
H33B H 0.868909 0.413560 0.781856 0.043 Uiso 0.930(3) 1 calc R U P A 1
C34 C 0.8675(2) 0.55775(19) 0.82638(19) 0.0391(7) Uani 0.930(3) 1 d . U P A 1
H34A H 0.824280 0.523733 0.850499 0.047 Uiso 0.930(3) 1 calc R U P A 1
H34B H 0.824794 0.582055 0.782333 0.047 Uiso 0.930(3) 1 calc R U P A 1
C35 C 0.9143(3) 0.6196(2) 0.8783(2) 0.0391(8) Uani 0.930(3) 1 d . U P A 1
H35A H 0.958082 0.652314 0.854435 0.059 Uiso 0.930(3) 1 calc R U P A 1
H35B H 0.954280 0.595122 0.922566 0.059 Uiso 0.930(3) 1 calc R U P A 1
H35C H 0.861452 0.652278 0.892140 0.059 Uiso 0.930(3) 1 calc R U P A 1
Cl1 Cl 0.9726(12) 0.4753(8) 0.7553(7) 0.071(4) Uani 0.070(3) 1 d G U P A 2
Cl2 Cl 0.9101(11) 0.5852(9) 0.8599(7) 0.056(3) Uani 0.070(3) 1 d G U P A 2
C36 C 0.8713(9) 0.523(2) 0.7833(16) 0.044(3) Uani 0.070(3) 1 d G U P A 2
H36A H 0.834277 0.554827 0.741530 0.053 Uiso 0.070(3) 1 calc R U P A 2
H36B H 0.824261 0.483349 0.795812 0.053 Uiso 0.070(3) 1 calc R U P A 2
B1 B 0.32728(19) 0.30434(15) 0.41841(14) 0.0243(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.763(2) . ?
Fe1 C1 1.769(2) . ?
Fe1 P1 2.2316(6) . ?
Fe1 S2 2.2494(6) . ?
Fe1 S1 2.2565(5) . ?
Fe1 Fe2 2.5706(4) . ?
Fe2 C4 1.763(2) . ?
Fe2 C3 1.782(2) . ?
Fe2 P2 2.2350(6) . ?
Fe2 S2 2.2495(6) . ?
Fe2 S1 2.2622(6) . ?
S1 C5 1.854(2) . ?
S2 C6 1.843(2) . ?
P1 C7 1.819(2) . ?
P1 C8 1.820(2) . ?
P1 C9 1.822(2) . ?
P2 C12 1.816(2) . ?
P2 C10 1.818(2) . ?
P2 C11 1.824(2) . ?
P3 C20 1.793(2) . ?
P3 C26 1.795(2) . ?
P3 C14 1.798(2) . ?
P3 C13 1.840(2) . ?
F1 B1 1.379(3) . ?
F2 B1 1.395(3) . ?
F3 B1 1.376(3) . ?
F4 B1 1.387(3) . ?
O1 C1 1.151(3) . ?
O2 C2 1.152(3) . ?
O3 C3 1.146(3) . ?
O4 C4 1.152(3) . ?
N1 C5 1.436(3) . ?
N1 C6 1.445(3) . ?
N1 C13 1.449(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.388(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.387(3) . ?
C20 C21 1.402(3) . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.398(3) . ?
C26 C27 1.405(3) . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
O5 C33 1.402(3) . ?
O5 C34 1.408(3) . ?
C32 C33 1.498(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.478(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Cl1 C36 1.7602 . ?
Cl2 C36 1.7602 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 99.78(10) . . ?
C2 Fe1 P1 86.92(7) . . ?
C1 Fe1 P1 96.56(7) . . ?
C2 Fe1 S2 89.90(7) . . ?
C1 Fe1 S2 100.41(7) . . ?
P1 Fe1 S2 163.02(2) . . ?
C2 Fe1 S1 158.56(8) . . ?
C1 Fe1 S1 101.58(7) . . ?
P1 Fe1 S1 92.42(2) . . ?
S2 Fe1 S1 84.51(2) . . ?
C2 Fe1 Fe2 104.75(7) . . ?
C1 Fe1 Fe2 144.63(7) . . ?
P1 Fe1 Fe2 109.700(19) . . ?
S2 Fe1 Fe2 55.155(15) . . ?
S1 Fe1 Fe2 55.431(15) . . ?
C4 Fe2 C3 99.44(10) . . ?
C4 Fe2 P2 88.31(7) . . ?
C3 Fe2 P2 94.07(7) . . ?
C4 Fe2 S2 152.24(7) . . ?
C3 Fe2 S2 108.32(7) . . ?
P2 Fe2 S2 89.53(2) . . ?
C4 Fe2 S1 88.45(7) . . ?
C3 Fe2 S1 105.60(7) . . ?
P2 Fe2 S1 160.33(2) . . ?
S2 Fe2 S1 84.38(2) . . ?
C4 Fe2 Fe1 99.13(7) . . ?
C3 Fe2 Fe1 152.73(7) . . ?
P2 Fe2 Fe1 106.269(18) . . ?
S2 Fe2 Fe1 55.151(15) . . ?
S1 Fe2 Fe1 55.224(15) . . ?
C5 S1 Fe1 108.92(7) . . ?
C5 S1 Fe2 113.01(7) . . ?
Fe1 S1 Fe2 69.345(17) . . ?
C6 S2 Fe1 108.56(7) . . ?
C6 S2 Fe2 113.98(7) . . ?
Fe1 S2 Fe2 69.695(17) . . ?
C7 P1 C8 102.64(12) . . ?
C7 P1 C9 101.65(12) . . ?
C8 P1 C9 101.55(12) . . ?
C7 P1 Fe1 119.02(8) . . ?
C8 P1 Fe1 112.63(8) . . ?
C9 P1 Fe1 116.95(8) . . ?
C12 P2 C10 101.55(12) . . ?
C12 P2 C11 102.14(12) . . ?
C10 P2 C11 100.92(12) . . ?
C12 P2 Fe2 116.36(8) . . ?
C10 P2 Fe2 119.31(8) . . ?
C11 P2 Fe2 113.99(8) . . ?
C20 P3 C26 109.54(10) . . ?
C20 P3 C14 108.06(10) . . ?
C26 P3 C14 112.43(10) . . ?
C20 P3 C13 111.59(10) . . ?
C26 P3 C13 109.58(9) . . ?
C14 P3 C13 105.61(9) . . ?
C5 N1 C6 116.43(17) . . ?
C5 N1 C13 118.77(17) . . ?
C6 N1 C13 117.11(17) . . ?
O1 C1 Fe1 177.5(2) . . ?
O2 C2 Fe1 179.1(2) . . ?
O3 C3 Fe2 177.4(2) . . ?
O4 C4 Fe2 179.0(2) . . ?
N1 C5 S1 118.36(14) . . ?
N1 C5 H5A 107.7 . . ?
S1 C5 H5A 107.7 . . ?
N1 C5 H5B 107.7 . . ?
S1 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
N1 C6 S2 117.92(14) . . ?
N1 C6 H6A 107.8 . . ?
S2 C6 H6A 107.8 . . ?
N1 C6 H6B 107.8 . . ?
S2 C6 H6B 107.8 . . ?
H6A C6 H6B 107.2 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 P3 105.17(13) . . ?
N1 C13 H13A 110.7 . . ?
P3 C13 H13A 110.7 . . ?
N1 C13 H13B 110.7 . . ?
P3 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C19 C14 C15 119.7(2) . . ?
C19 C14 P3 123.05(16) . . ?
C15 C14 P3 117.16(16) . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C25 C20 C21 120.2(2) . . ?
C25 C20 P3 120.37(17) . . ?
C21 C20 P3 119.33(17) . . ?
C22 C21 C20 119.5(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 119.4(2) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C31 C26 C27 119.6(2) . . ?
C31 C26 P3 118.38(16) . . ?
C27 C26 P3 122.04(16) . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 119.6(2) . . ?
C30 C31 H31 120.2 . . ?
C26 C31 H31 120.2 . . ?
C33 O5 C34 112.4(2) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 C32 109.4(2) . . ?
O5 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
O5 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
O5 C34 C35 109.0(3) . . ?
O5 C34 H34A 109.9 . . ?
C35 C34 H34A 109.9 . . ?
O5 C34 H34B 109.9 . . ?
C35 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cl2 C36 Cl1 112.9 . . ?
Cl2 C36 H36A 109.0 . . ?
Cl1 C36 H36A 109.0 . . ?
Cl2 C36 H36B 109.0 . . ?
Cl1 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
F3 B1 F1 109.2(2) . . ?
F3 B1 F4 109.4(2) . . ?
F1 B1 F4 110.7(2) . . ?
F3 B1 F2 109.4(2) . . ?
F1 B1 F2 109.03(19) . . ?
F4 B1 F2 109.14(19) . . ?

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
C6 N1 C5 S1 -57.7(2) . . . . ?
C13 N1 C5 S1 90.9(2) . . . . ?
Fe1 S1 C5 N1 65.16(17) . . . . ?
Fe2 S1 C5 N1 -9.80(19) . . . . ?
C5 N1 C6 S2 59.0(2) . . . . ?
C13 N1 C6 S2 -90.1(2) . . . . ?
Fe1 S2 C6 N1 -67.58(17) . . . . ?
Fe2 S2 C6 N1 7.87(19) . . . . ?
C5 N1 C13 P3 104.23(17) . . . . ?
C6 N1 C13 P3 -107.40(17) . . . . ?
C20 P3 C13 N1 177.76(13) . . . . ?
C26 P3 C13 N1 56.26(16) . . . . ?
C14 P3 C13 N1 -65.06(15) . . . . ?
C20 P3 C14 C19 -134.17(18) . . . . ?
C26 P3 C14 C19 -13.2(2) . . . . ?
C13 P3 C14 C19 106.30(19) . . . . ?
C20 P3 C14 C15 49.04(19) . . . . ?
C26 P3 C14 C15 170.06(16) . . . . ?
C13 P3 C14 C15 -70.49(18) . . . . ?
C19 C14 C15 C16 -0.5(3) . . . . ?
P3 C14 C15 C16 176.44(18) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 C14 -1.6(3) . . . . ?
C15 C14 C19 C18 1.6(3) . . . . ?
P3 C14 C19 C18 -175.06(17) . . . . ?
C26 P3 C20 C25 93.63(19) . . . . ?
C14 P3 C20 C25 -143.58(18) . . . . ?
C13 P3 C20 C25 -27.9(2) . . . . ?
C26 P3 C20 C21 -83.3(2) . . . . ?
C14 P3 C20 C21 39.5(2) . . . . ?
C13 P3 C20 C21 155.18(18) . . . . ?
C25 C20 C21 C22 -0.1(4) . . . . ?
P3 C20 C21 C22 176.8(2) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C21 C20 C25 C24 -0.6(3) . . . . ?
P3 C20 C25 C24 -177.50(18) . . . . ?
C23 C24 C25 C20 0.7(4) . . . . ?
C20 P3 C26 C31 -10.34(19) . . . . ?
C14 P3 C26 C31 -130.50(17) . . . . ?
C13 P3 C26 C31 112.38(17) . . . . ?
C20 P3 C26 C27 170.50(17) . . . . ?
C14 P3 C26 C27 50.34(19) . . . . ?
C13 P3 C26 C27 -66.77(19) . . . . ?
C31 C26 C27 C28 1.7(3) . . . . ?
P3 C26 C27 C28 -179.18(16) . . . . ?
C26 C27 C28 C29 -1.2(3) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C28 C29 C30 C31 2.0(3) . . . . ?
C29 C30 C31 C26 -1.5(3) . . . . ?
C27 C26 C31 C30 -0.3(3) . . . . ?
P3 C26 C31 C30 -179.51(17) . . . . ?
C34 O5 C33 C32 174.3(3) . . . . ?
C33 O5 C34 C35 179.2(3) . . . . ?

_refine_diff_density_max         0.504
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.063



loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0400
1.00 0.00 0.00 0.0330
-2.00 -1.00 0.00 0.0360
0.00 0.00 -1.00 0.0920
1.00 1.00 0.00 0.0620
-1.00 -1.00 2.00 0.0970
1.00 2.00 2.00 0.1040
-1.00 -2.00 0.00 0.0420
1.00 -2.00 0.00 0.0380
-1.00 2.00 0.00 0.0710
-2.00 1.00 1.00 0.0570
-1.00 1.00 -1.00 0.0730
-1.00 2.00 2.00 0.0970
1.00 1.00 -2.00 0.0990
####################################################################### 
# 
# 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_ed79ks
_database_code_depnum_ccdc_archive 'CCDC 2104106'
loop_
_audit_author_name
_audit_author_address
'Toby Woods'
;University of Illinois
United States of America
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
? 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C13 H24 Fe2 N O4 P2 S2'
_chemical_formula_sum            'C45 H36 B F24 Fe2 N O4 P2 S2'
_chemical_formula_structural     ?
_chemical_formula_weight         1359.32

_chemical_absolute_configuration ?
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5275(3)
_cell_length_b                   14.3475(4)
_cell_length_c                   16.5656(4)
_cell_angle_alpha                104.2574(4)
_cell_angle_beta                 105.6326(4)
_cell_angle_gamma                111.3821(4)
_cell_volume                     2661.82(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    99413
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.30
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.064
_exptl_crystal_id                ed79ks

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (2 -2 -5) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.811
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7147
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'

_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2018). 11 frame series 
were integrated and filtered for statistical outliers using SAINT v8.38A 
(Bruker, 2018) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). No decay correction was applied. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ed79ks
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   ?
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            190539

_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.290
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13211
_reflns_number_gt                12361
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'APEX3 V2018.7-2 (Bruker, 2018)'

_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        
; 
SAINT V8.38A, XPREP v2014/2, (Bruker, 2018), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_structure_solution    'SHELXT-2014-5 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'
_computing_molecular_graphics    
; 
SHELXTL v2014-7 (Bruker, 2018), CrystalMaker v9.2.8 (CrystalMaker, 2016) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2018)'

_refine_special_details          
; 
Structure was phased by dual space methods (Sheldrick, 2015b). Systematic 
conditions suggested the ambiguous space group P-1. The space group choice was 
confirmed by successful convergence of the full-matrix least-squares refinement 
on F². The highest peaks in the final difference Fourier map were in the 
vicinity of disordered CF₃ groups; the final map had no other significant 
features. A final analysis of variance between observed and calculated 
structure factors showed a slight dependence on amplitude and little dependence 
on resolution. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+3.6295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13211
_refine_ls_number_parameters     743
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_ls_abs_structure_details ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.60355(2) 0.29786(2) 0.39478(2) 0.01433(5) Uani 1 1 d . . . . .
Fe2 Fe 0.43522(2) 0.10232(2) 0.30561(2) 0.01704(6) Uani 1 1 d . . . . .
S1 S 0.46723(4) 0.21230(3) 0.44253(3) 0.01814(8) Uani 1 1 d . . . . .
S2 S 0.45441(4) 0.23675(3) 0.25693(3) 0.01963(8) Uani 1 1 d . . . . .
P1 P 0.73753(4) 0.36491(3) 0.53701(3) 0.01719(8) Uani 1 1 d . . . . .
P2 P 0.45440(4) 0.01708(4) 0.17971(3) 0.02332(10) Uani 1 1 d . . . . .
O1 O 0.75447(15) 0.44383(12) 0.33512(12) 0.0384(4) Uani 1 1 d . . . . .
O2 O 0.70963(12) 0.15386(11) 0.36591(10) 0.0281(3) Uani 1 1 d . . . . .
O3 O 0.46247(14) -0.05340(12) 0.38486(11) 0.0363(3) Uani 1 1 d . . . . .
O4 O 0.18415(13) -0.01331(15) 0.22926(12) 0.0457(4) Uani 1 1 d . . . . .
N1 N 0.42525(14) 0.36534(13) 0.39025(10) 0.0236(3) Uani 1 1 d . . . . .
C1 C 0.69705(17) 0.38624(14) 0.35886(13) 0.0231(3) Uani 1 1 d . . . . .
C2 C 0.73915(16) 0.47228(16) 0.62296(12) 0.0242(4) Uani 1 1 d . . . . .
H2A H 0.758165 0.536659 0.607682 0.036 Uiso 1 1 calc R U . . .
H2B H 0.797400 0.490059 0.682112 0.036 Uiso 1 1 calc R U . . .
H2C H 0.662765 0.448222 0.625587 0.036 Uiso 1 1 calc R U . . .
C3 C 0.88478(16) 0.41977(17) 0.54345(14) 0.0297(4) Uani 1 1 d . . . . .
H3A H 0.893612 0.363824 0.502720 0.045 Uiso 1 1 calc R U . . .
H3B H 0.938905 0.443163 0.605893 0.045 Uiso 1 1 calc R U . . .
H3C H 0.901268 0.481927 0.525205 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7320(2) 0.26609(17) 0.58829(15) 0.0340(5) Uani 1 1 d . . . . .
H4A H 0.658504 0.237325 0.595405 0.051 Uiso 1 1 calc R U . . .
H4B H 0.796361 0.300848 0.647940 0.051 Uiso 1 1 calc R U . . .
H4C H 0.738101 0.206694 0.549227 0.051 Uiso 1 1 calc R U . . .
C5 C 0.65660(15) 0.20044(14) 0.37239(12) 0.0200(3) Uani 1 1 d . . . . .
C6 C 0.54977(16) 0.42276(14) 0.42572(12) 0.0215(3) Uani 1 1 d . . . . .
H6A H 0.582527 0.463893 0.492070 0.026 Uiso 1 1 calc R U . . .
H6B H 0.575327 0.473877 0.396168 0.026 Uiso 1 1 calc R U . . .
C7 C 0.38777(16) 0.29449(16) 0.43527(13) 0.0255(4) Uani 1 1 d . . . . .
H7A H 0.303739 0.245378 0.401743 0.031 Uiso 1 1 calc R U . . .
H7B H 0.400882 0.337961 0.497242 0.031 Uiso 1 1 calc R U . . .
C8 C 0.37692(17) 0.31222(16) 0.29341(13) 0.0263(4) Uani 1 1 d . . . . .
H8A H 0.382846 0.366758 0.265710 0.032 Uiso 1 1 calc R U . . .
H8B H 0.293942 0.261118 0.271903 0.032 Uiso 1 1 calc R U . . .
C9 C 0.45352(16) 0.00725(15) 0.35447(13) 0.0242(4) Uani 1 1 d . . . . .
C10 C 0.28319(17) 0.03062(16) 0.25861(13) 0.0284(4) Uani 1 1 d . . . . .
C11 C 0.3209(2) -0.0522(2) 0.07914(15) 0.0467(6) Uani 1 1 d . . . . .
H11A H 0.261479 -0.107116 0.088727 0.070 Uiso 1 1 calc R U . . .
H11B H 0.333903 -0.087271 0.027119 0.070 Uiso 1 1 calc R U . . .
H11C H 0.294910 0.000383 0.067153 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5565(2) 0.10252(17) 0.14425(15) 0.0325(4) Uani 1 1 d . . . . .
H12A H 0.535072 0.158067 0.133670 0.049 Uiso 1 1 calc R U . . .
H12B H 0.554862 0.057931 0.088085 0.049 Uiso 1 1 calc R U . . .
H12C H 0.634658 0.137550 0.191917 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5007(2) -0.08527(16) 0.18622(16) 0.0354(5) Uani 1 1 d . . . . .
H13A H 0.576146 -0.052218 0.236919 0.053 Uiso 1 1 calc R U . . .
H13B H 0.507242 -0.116573 0.129408 0.053 Uiso 1 1 calc R U . . .
H13C H 0.443894 -0.142464 0.195843 0.053 Uiso 1 1 calc R U . . .
F4 F 0.91322(12) 0.80091(11) 0.61021(9) 0.0371(3) Uani 1 1 d . . . . .
F5 F 0.98767(12) 0.69431(12) 0.58813(9) 0.0386(3) Uani 1 1 d . . . . .
F6 F 0.81152(12) 0.64438(12) 0.50291(9) 0.0428(3) Uani 1 1 d . . . . .
F7 F 0.50195(11) 0.70731(10) 0.25870(9) 0.0333(3) Uani 1 1 d . . . . .
F8 F 0.52373(12) 0.61218(13) 0.33660(9) 0.0400(3) Uani 1 1 d . . . . .
F9 F 0.37298(10) 0.54239(11) 0.21320(9) 0.0358(3) Uani 1 1 d . . . . .
F13 F 0.84728(12) 0.26771(9) 0.11453(9) 0.0395(3) Uani 1 1 d . . . . .
F14 F 1.01431(11) 0.32617(9) 0.21855(9) 0.0326(3) Uani 1 1 d . . . . .
F15 F 0.88046(13) 0.34510(10) 0.25435(10) 0.0376(3) Uani 1 1 d . . . . .
F16 F 1.19842(12) 0.55244(11) 0.06571(10) 0.0398(3) Uani 1 1 d . . . . .
F17 F 1.27858(10) 0.70309(12) 0.17987(10) 0.0412(3) Uani 1 1 d . . . . .
F18 F 1.15645(11) 0.68012(12) 0.05403(10) 0.0381(3) Uani 1 1 d . . . . .
F19 F 0.82264(12) 0.69081(10) -0.11590(8) 0.0335(3) Uani 1 1 d . . . . .
F20 F 0.99992(12) 0.81190(15) -0.04535(9) 0.0494(4) Uani 1 1 d . . . . .
F21 F 0.86955(14) 0.85522(11) -0.10314(8) 0.0411(3) Uani 1 1 d . . . . .
F22 F 0.73853(18) 1.01744(16) 0.11840(10) 0.0624(5) Uani 1 1 d . . . . .
F23 F 0.91832(18) 1.11614(11) 0.20349(13) 0.0644(5) Uani 1 1 d . . . . .
F24 F 0.80364(13) 1.02646(11) 0.25427(8) 0.0385(3) Uani 1 1 d . . . . .
C14 C 0.93795(14) 0.75916(13) 0.32658(11) 0.0148(3) Uani 1 1 d . . . . .
C15 C 1.03813(14) 0.85921(13) 0.36550(11) 0.0175(3) Uani 1 1 d . . . . .
H15 H 1.066859 0.889831 0.326838 0.021 Uiso 1 1 calc R U . . .
C16 C 1.09668(15) 0.91492(14) 0.45913(12) 0.0199(3) Uani 1 1 d . . . . .
C17 C 1.05814(15) 0.87414(14) 0.51860(12) 0.0204(3) Uani 1 1 d . . . . .
H17 H 1.097679 0.912831 0.582457 0.024 Uiso 1 1 calc R U . . .
C18 C 0.95954(14) 0.77456(14) 0.48141(11) 0.0181(3) Uani 1 1 d . . . . .
C19 C 0.90205(14) 0.71803(13) 0.38802(11) 0.0163(3) Uani 1 1 d . . . . .
H19 H 0.836255 0.649247 0.364929 0.020 Uiso 1 1 calc R U . . .
C20 C 1.20610(17) 1.01969(16) 0.49693(13) 0.0288(4) Uani 1 1 d D . . . .
C21 C 0.91801(16) 0.72874(15) 0.54483(12) 0.0230(3) Uani 1 1 d . . . . .
C22 C 0.73538(14) 0.60943(13) 0.18556(11) 0.0151(3) Uani 1 1 d . . . . .
C23 C 0.66810(14) 0.63857(13) 0.22760(11) 0.0162(3) Uani 1 1 d . . . . .
H23 H 0.703697 0.706795 0.276555 0.019 Uiso 1 1 calc R U . . .
C24 C 0.55061(14) 0.57067(14) 0.19990(11) 0.0181(3) Uani 1 1 d . . . . .
C25 C 0.49432(15) 0.47043(14) 0.12875(12) 0.0212(3) Uani 1 1 d . . . . .
H25 H 0.414582 0.423592 0.110563 0.025 Uiso 1 1 calc R U . . .
C26 C 0.55926(15) 0.44111(14) 0.08498(12) 0.0213(3) Uani 1 1 d . . . . .
C27 C 0.67587(15) 0.50905(13) 0.11193(11) 0.0181(3) Uani 1 1 d . . . . .
H27 H 0.716862 0.486919 0.079474 0.022 Uiso 1 1 calc R U . . .
C28 C 0.48695(15) 0.60792(16) 0.25054(13) 0.0228(3) Uani 1 1 d . . . . .
C29 C 0.50431(16) 0.33229(16) 0.00973(13) 0.0308(4) Uani 1 1 d D . . . .
C30 C 0.94036(14) 0.61982(13) 0.19283(10) 0.0147(3) Uani 1 1 d . . . . .
C31 C 0.91119(14) 0.52027(13) 0.20373(11) 0.0161(3) Uani 1 1 d . . . . .
H31 H 0.852847 0.495605 0.226035 0.019 Uiso 1 1 calc R U . . .
C32 C 0.96465(14) 0.45691(13) 0.18305(11) 0.0169(3) Uani 1 1 d . . . . .
C33 C 1.05060(14) 0.48942(14) 0.14995(11) 0.0178(3) Uani 1 1 d . . . . .
H33 H 1.085421 0.445039 0.133688 0.021 Uiso 1 1 calc R U . . .
C34 C 1.08334(14) 0.58892(14) 0.14164(11) 0.0172(3) Uani 1 1 d . . . . .
C35 C 1.03082(14) 0.65336(13) 0.16395(11) 0.0162(3) Uani 1 1 d . . . . .
H35 H 1.057344 0.722180 0.159385 0.019 Uiso 1 1 calc R U . . .
C36 C 0.92613(16) 0.34916(14) 0.19214(12) 0.0208(3) Uani 1 1 d . . . . .
C37 C 1.17820(15) 0.63006(16) 0.11003(13) 0.0232(3) Uani 1 1 d . . . . .
C38 C 0.87416(13) 0.77095(12) 0.16133(11) 0.0145(3) Uani 1 1 d . . . . .
C39 C 0.87926(14) 0.74951(13) 0.07589(11) 0.0166(3) Uani 1 1 d . . . . .
H39 H 0.885217 0.686348 0.048684 0.020 Uiso 1 1 calc R U . . .
C40 C 0.87587(14) 0.81799(14) 0.02931(11) 0.0174(3) Uani 1 1 d . . . . .
C41 C 0.86232(15) 0.90834(14) 0.06437(11) 0.0191(3) Uani 1 1 d . . . . .
H41 H 0.861118 0.955540 0.033146 0.023 Uiso 1 1 calc R U . . .
C42 C 0.85051(15) 0.92780(13) 0.14687(11) 0.0184(3) Uani 1 1 d . . . . .
C43 C 0.85835(14) 0.86221(13) 0.19485(11) 0.0165(3) Uani 1 1 d . . . . .
H43 H 0.852870 0.879464 0.252125 0.020 Uiso 1 1 calc R U . . .
C44 C 0.89177(17) 0.79455(16) -0.05812(12) 0.0248(4) Uani 1 1 d . . . . .
C45 C 0.8287(2) 1.02161(17) 0.18144(14) 0.0313(4) Uani 1 1 d . . . . .
B1 B 0.87271(15) 0.69035(14) 0.21646(12) 0.0142(3) Uani 1 1 d . . . . .
F1 F 1.2064(4) 1.0748(3) 0.4412(3) 0.0394(3) Uani 0.485(3) 1 d D . P A 1
F2 F 1.2995(3) 1.0104(2) 0.5167(3) 0.0394(3) Uani 0.485(3) 1 d D . P A 1
F3 F 1.2145(3) 1.0917(2) 0.5755(2) 0.0394(3) Uani 0.485(3) 1 d D . P A 1
F10 F 0.3941(2) 0.3058(2) -0.04559(19) 0.0342(3) Uani 0.511(4) 1 d D . P B 1
F11 F 0.5550(3) 0.3351(3) -0.0528(2) 0.0342(3) Uani 0.511(4) 1 d D . P B 1
F12 F 0.5054(3) 0.2554(2) 0.03383(19) 0.0342(3) Uani 0.511(4) 1 d D . P B 1
F1A F 1.1977(4) 1.0874(3) 0.4586(3) 0.0394(3) Uani 0.515(3) 1 d D . P A 2
F2A F 1.2925(2) 0.9971(2) 0.4770(2) 0.0394(3) Uani 0.515(3) 1 d D . P A 2
F3A F 1.2509(3) 1.0689(2) 0.5861(2) 0.0394(3) Uani 0.515(3) 1 d D . P A 2
F10A F 0.3900(4) 0.2803(4) -0.0237(4) 0.0342(3) Uani 0.286(4) 1 d D . P B 2
F11A F 0.5350(7) 0.3379(6) -0.0625(4) 0.0342(3) Uani 0.286(4) 1 d D . P B 2
F12A F 0.5520(7) 0.2691(5) 0.0395(4) 0.0342(3) Uani 0.286(4) 1 d D . P B 2
F10B F 0.4104(5) 0.2573(4) 0.0210(4) 0.0342(3) Uani 0.203(2) 1 d D . P B 3
F12B F 0.5679(7) 0.2761(6) 0.0256(6) 0.0342(3) Uani 0.203(2) 1 d D . P B 3
F11B F 0.4724(7) 0.3197(5) -0.0709(3) 0.0342(3) Uani 0.203(2) 1 d D . P B 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.7802(18) . ?
Fe1 C5 1.7960(18) . ?
Fe1 C6 2.1685(17) . ?
Fe1 P1 2.2523(5) . ?
Fe1 S1 2.2688(5) . ?
Fe1 S2 2.3011(5) . ?
Fe1 Fe2 2.5934(3) . ?
Fe2 C10 1.759(2) . ?
Fe2 C9 1.8053(19) . ?
Fe2 S2 2.2252(5) . ?
Fe2 S1 2.2431(5) . ?
Fe2 P2 2.2758(5) . ?
S1 C7 1.8668(19) . ?
S2 C8 1.8665(19) . ?
P1 C2 1.8108(19) . ?
P1 C4 1.813(2) . ?
P1 C3 1.8165(19) . ?
P2 C13 1.809(2) . ?
P2 C11 1.811(2) . ?
P2 C12 1.820(2) . ?
O1 C1 1.139(2) . ?
O2 C5 1.153(2) . ?
O3 C9 1.134(2) . ?
O4 C10 1.145(3) . ?
N1 C7 1.431(3) . ?
N1 C8 1.432(2) . ?
N1 C6 1.441(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
F4 C21 1.336(2) . ?
F5 C21 1.340(2) . ?
F6 C21 1.341(2) . ?
F7 C28 1.331(2) . ?
F8 C28 1.355(2) . ?
F9 C28 1.336(2) . ?
F13 C36 1.330(2) . ?
F14 C36 1.342(2) . ?
F15 C36 1.339(2) . ?
F16 C37 1.335(2) . ?
F17 C37 1.341(2) . ?
F18 C37 1.341(2) . ?
F19 C44 1.344(2) . ?
F20 C44 1.338(2) . ?
F21 C44 1.339(2) . ?
F22 C45 1.346(3) . ?
F23 C45 1.327(3) . ?
F24 C45 1.331(2) . ?
C14 C15 1.403(2) . ?
C14 C19 1.405(2) . ?
C14 B1 1.640(2) . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(2) . ?
C16 C20 1.502(2) . ?
C17 C18 1.391(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(2) . ?
C18 C21 1.497(2) . ?
C19 H19 0.9500 . ?
C20 F2 1.281(4) . ?
C20 F1A 1.306(5) . ?
C20 F3A 1.319(3) . ?
C20 F1 1.355(5) . ?
C20 F3 1.395(4) . ?
C20 F2A 1.419(4) . ?
C22 C23 1.401(2) . ?
C22 C27 1.404(2) . ?
C22 B1 1.638(2) . ?
C23 C24 1.394(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(2) . ?
C24 C28 1.495(2) . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(2) . ?
C26 C29 1.497(2) . ?
C27 H27 0.9500 . ?
C29 F11B 1.232(5) . ?
C29 F12 1.266(3) . ?
C29 F10A 1.322(4) . ?
C29 F10 1.374(3) . ?
C29 F11A 1.378(6) . ?
C29 F11 1.389(4) . ?
C29 F12B 1.396(6) . ?
C29 F12A 1.399(5) . ?
C29 F10B 1.428(5) . ?
C30 C35 1.399(2) . ?
C30 C31 1.408(2) . ?
C30 B1 1.639(2) . ?
C31 C32 1.388(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(2) . ?
C32 C36 1.501(2) . ?
C33 C34 1.386(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(2) . ?
C34 C37 1.494(2) . ?
C35 H35 0.9500 . ?
C38 C39 1.399(2) . ?
C38 C43 1.407(2) . ?
C38 B1 1.639(2) . ?
C39 C40 1.397(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(2) . ?
C40 C44 1.496(2) . ?
C41 C42 1.391(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(2) . ?
C42 C45 1.493(2) . ?
C43 H43 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
C1 Fe1 C5 93.21(8) . . ?
C1 Fe1 C6 84.53(8) . . ?
C5 Fe1 C6 176.70(8) . . ?
C1 Fe1 P1 93.99(6) . . ?
C5 Fe1 P1 84.63(6) . . ?
C6 Fe1 P1 93.12(5) . . ?
C1 Fe1 S1 166.86(6) . . ?
C5 Fe1 S1 99.84(6) . . ?
C6 Fe1 S1 82.50(5) . . ?
P1 Fe1 S1 88.786(17) . . ?
C1 Fe1 S2 89.00(6) . . ?
C5 Fe1 S2 101.17(6) . . ?
C6 Fe1 S2 81.23(5) . . ?
P1 Fe1 S2 173.341(19) . . ?
S1 Fe1 S2 86.994(17) . . ?
C1 Fe1 Fe2 130.91(6) . . ?
C5 Fe1 Fe2 68.57(6) . . ?
C6 Fe1 Fe2 114.74(5) . . ?
P1 Fe1 Fe2 126.917(15) . . ?
S1 Fe1 Fe2 54.452(13) . . ?
S2 Fe1 Fe2 53.679(13) . . ?
C10 Fe2 C9 94.01(9) . . ?
C10 Fe2 S2 98.43(7) . . ?
C9 Fe2 S2 167.54(6) . . ?
C10 Fe2 S1 100.35(7) . . ?
C9 Fe2 S1 89.08(6) . . ?
S2 Fe2 S1 89.493(17) . . ?
C10 Fe2 P2 94.81(7) . . ?
C9 Fe2 P2 91.26(6) . . ?
S2 Fe2 P2 86.900(18) . . ?
S1 Fe2 P2 164.77(2) . . ?
C10 Fe2 Fe1 141.16(7) . . ?
C9 Fe2 Fe1 113.23(6) . . ?
S2 Fe2 Fe1 56.428(13) . . ?
S1 Fe2 Fe1 55.380(13) . . ?
P2 Fe2 Fe1 110.933(16) . . ?
C7 S1 Fe2 112.67(6) . . ?
C7 S1 Fe1 98.89(6) . . ?
Fe2 S1 Fe1 70.168(14) . . ?
C8 S2 Fe2 112.98(7) . . ?
C8 S2 Fe1 98.97(6) . . ?
Fe2 S2 Fe1 69.893(14) . . ?
C2 P1 C4 102.75(10) . . ?
C2 P1 C3 104.04(9) . . ?
C4 P1 C3 102.36(11) . . ?
C2 P1 Fe1 117.92(6) . . ?
C4 P1 Fe1 114.90(7) . . ?
C3 P1 Fe1 113.04(7) . . ?
C13 P2 C11 104.76(12) . . ?
C13 P2 C12 102.69(10) . . ?
C11 P2 C12 102.86(12) . . ?
C13 P2 Fe2 115.54(8) . . ?
C11 P2 Fe2 112.82(9) . . ?
C12 P2 Fe2 116.60(7) . . ?
C7 N1 C8 113.67(16) . . ?
C7 N1 C6 111.00(15) . . ?
C8 N1 C6 111.00(15) . . ?
O1 C1 Fe1 177.95(19) . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C4 H4A 109.5 . . ?
P1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 Fe1 167.83(16) . . ?
N1 C6 Fe1 105.03(11) . . ?
N1 C6 H6A 110.7 . . ?
Fe1 C6 H6A 110.7 . . ?
N1 C6 H6B 110.7 . . ?
Fe1 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
N1 C7 S1 111.31(12) . . ?
N1 C7 H7A 109.4 . . ?
S1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
S1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 S2 110.77(12) . . ?
N1 C8 H8A 109.5 . . ?
S2 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
S2 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O3 C9 Fe2 178.46(18) . . ?
O4 C10 Fe2 178.0(2) . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 115.77(15) . . ?
C15 C14 B1 121.97(14) . . ?
C19 C14 B1 122.10(14) . . ?
C16 C15 C14 121.91(15) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C15 121.40(16) . . ?
C17 C16 C20 119.07(16) . . ?
C15 C16 C20 119.50(16) . . ?
C16 C17 C18 117.61(16) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C19 C18 C17 121.07(15) . . ?
C19 C18 C21 120.73(16) . . ?
C17 C18 C21 118.19(15) . . ?
C18 C19 C14 122.21(15) . . ?
C18 C19 H19 118.9 . . ?
C14 C19 H19 118.9 . . ?
F1A C20 F3A 110.4(2) . . ?
F2 C20 F1 108.3(3) . . ?
F2 C20 F3 107.3(2) . . ?
F1 C20 F3 102.6(2) . . ?
F1A C20 F2A 104.0(2) . . ?
F3A C20 F2A 104.7(2) . . ?
F2 C20 C16 114.9(2) . . ?
F1A C20 C16 113.7(2) . . ?
F3A C20 C16 114.56(19) . . ?
F1 C20 C16 112.4(2) . . ?
F3 C20 C16 110.60(19) . . ?
F2A C20 C16 108.55(19) . . ?
F4 C21 F5 105.44(15) . . ?
F4 C21 F6 105.83(15) . . ?
F5 C21 F6 106.72(16) . . ?
F4 C21 C18 112.96(16) . . ?
F5 C21 C18 112.25(15) . . ?
F6 C21 C18 113.05(15) . . ?
C23 C22 C27 115.59(15) . . ?
C23 C22 B1 122.16(14) . . ?
C27 C22 B1 122.16(14) . . ?
C24 C23 C22 122.12(15) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C23 121.31(16) . . ?
C25 C24 C28 120.59(16) . . ?
C23 C24 C28 118.09(16) . . ?
C24 C25 C26 117.35(16) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
C27 C26 C25 121.37(16) . . ?
C27 C26 C29 118.77(16) . . ?
C25 C26 C29 119.81(16) . . ?
C26 C27 C22 122.21(16) . . ?
C26 C27 H27 118.9 . . ?
C22 C27 H27 118.9 . . ?
F7 C28 F9 107.25(15) . . ?
F7 C28 F8 105.47(16) . . ?
F9 C28 F8 105.59(15) . . ?
F7 C28 C24 113.15(15) . . ?
F9 C28 C24 113.36(16) . . ?
F8 C28 C24 111.43(14) . . ?
F12 C29 F10 110.7(2) . . ?
F10A C29 F11A 106.8(4) . . ?
F12 C29 F11 107.5(2) . . ?
F10 C29 F11 99.2(2) . . ?
F11B C29 F12B 109.0(5) . . ?
F10A C29 F12A 110.9(4) . . ?
F11A C29 F12A 102.0(4) . . ?
F11B C29 F10B 107.9(4) . . ?
F12B C29 F10B 91.7(4) . . ?
F11B C29 C26 122.5(3) . . ?
F12 C29 C26 115.8(2) . . ?
F10A C29 C26 115.4(3) . . ?
F10 C29 C26 111.05(18) . . ?
F11A C29 C26 112.2(4) . . ?
F11 C29 C26 111.3(2) . . ?
F12B C29 C26 111.3(4) . . ?
F12A C29 C26 108.7(3) . . ?
F10B C29 C26 109.9(3) . . ?
C35 C30 C31 115.57(14) . . ?
C35 C30 B1 124.08(14) . . ?
C31 C30 B1 120.32(14) . . ?
C32 C31 C30 122.33(15) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 C32 C33 121.04(15) . . ?
C31 C32 C36 119.87(15) . . ?
C33 C32 C36 119.03(15) . . ?
C34 C33 C32 117.51(15) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C33 C34 C35 121.32(15) . . ?
C33 C34 C37 119.95(15) . . ?
C35 C34 C37 118.72(15) . . ?
C34 C35 C30 122.09(15) . . ?
C34 C35 H35 119.0 . . ?
C30 C35 H35 119.0 . . ?
F13 C36 F15 107.10(15) . . ?
F13 C36 F14 106.57(15) . . ?
F15 C36 F14 105.64(15) . . ?
F13 C36 C32 112.45(15) . . ?
F15 C36 C32 112.59(14) . . ?
F14 C36 C32 112.04(14) . . ?
F16 C37 F18 106.39(16) . . ?
F16 C37 F17 106.48(15) . . ?
F18 C37 F17 106.06(16) . . ?
F16 C37 C34 113.53(15) . . ?
F18 C37 C34 112.48(14) . . ?
F17 C37 C34 111.40(15) . . ?
C39 C38 C43 115.72(14) . . ?
C39 C38 B1 123.64(14) . . ?
C43 C38 B1 120.35(14) . . ?
C40 C39 C38 122.10(15) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C41 C40 C39 121.06(15) . . ?
C41 C40 C44 120.05(15) . . ?
C39 C40 C44 118.85(15) . . ?
C40 C41 C42 117.77(15) . . ?
C40 C41 H41 121.1 . . ?
C42 C41 H41 121.1 . . ?
C43 C42 C41 121.16(15) . . ?
C43 C42 C45 121.44(16) . . ?
C41 C42 C45 117.40(15) . . ?
C42 C43 C38 122.04(15) . . ?
C42 C43 H43 119.0 . . ?
C38 C43 H43 119.0 . . ?
F20 C44 F21 106.41(17) . . ?
F20 C44 F19 106.00(16) . . ?
F21 C44 F19 106.15(15) . . ?
F20 C44 C40 112.00(15) . . ?
F21 C44 C40 113.29(16) . . ?
F19 C44 C40 112.46(15) . . ?
F23 C45 F24 106.75(18) . . ?
F23 C45 F22 106.14(19) . . ?
F24 C45 F22 105.88(18) . . ?
F23 C45 C42 112.49(19) . . ?
F24 C45 C42 113.65(16) . . ?
F22 C45 C42 111.41(17) . . ?
C22 B1 C38 104.89(12) . . ?
C22 B1 C30 110.31(13) . . ?
C38 B1 C30 113.29(13) . . ?
C22 B1 C14 111.76(13) . . ?
C38 B1 C14 111.29(13) . . ?
C30 B1 C14 105.45(12) . . ?

_refine_diff_density_max         1.246
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.066



loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.0280
1.00 -1.00 -1.00 0.0320
1.00 -1.00 1.00 0.1040
-1.00 1.00 -1.00 0.0200
-2.00 -1.00 0.00 0.0750
2.00 1.00 0.00 0.0970
0.00 -1.00 1.00 0.0880
0.00 1.00 -1.00 0.0810
0.00 0.00 -1.00 0.0220
####################################################################### 
# 
# 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_ed82Ls
_database_code_depnum_ccdc_archive 'CCDC 2104107'
loop_
_audit_author_name
_audit_author_address
'Toby Woods'
;University of Illinois
United States of America
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
? 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H21 Fe2 N3 O4 P S2, C8 H20 N'
_chemical_formula_sum            'C35 H41 Fe2 N4 O4 P S2'
_chemical_formula_structural     ?
_chemical_formula_weight         788.51

_chemical_absolute_configuration ?
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   16.8201(7)
_cell_length_b                   17.3607(7)
_cell_length_c                   13.5621(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.0904(14)
_cell_angle_gamma                90
_cell_volume                     3719.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    29494
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.46
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.054
_exptl_crystal_id                ed82Ls

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 -4 0) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.978
_shelx_estimated_absorpt_T_min   0.658
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5933
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'

_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX3 (Bruker, 2019). Six frame series 
were integrated and filtered for statistical outliers using SAINT v8.40B 
(Bruker, 2019) then corrected for absorption by multi-scan methods using SADABS 
v2016/2 (Krause et al., 2015). No decay correction was applied. 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ed82Ls
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   ?
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73436

_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.983
_diffrn_reflns_theta_max         26.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7636
_reflns_number_gt                6670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'

_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_reduction        
; 
SAINT V8.40B, XPREP v2014/2, (Bruker, 2019), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_structure_solution    'SHELXT-2018-2 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'
_computing_molecular_graphics    
; 
SHELXTL v2014-7 (Bruker, 2019), CrystalMaker v9.2.8 (CrystalMaker, 2016) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2019)'

_refine_special_details          
; 
Structure was phased by dual space methods (Sheldrick, 2015b). Systematic 
conditions suggested the unambiguous space group P2(1)/c. The space group 
choice was confirmed by successful convergence of the full-matrix least-squares 
refinement on F². The final difference map had no significant features. A 
final analysis of variance between observed and calculated structure factors
showed some dependence on amplitude and little dependence on resolution. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+18.8367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7636
_refine_ls_number_parameters     542
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_ls_abs_structure_details ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.21554(4) 0.54355(3) 0.68993(4) 0.02097(14) Uani 1 1 d . . . . .
Fe2 Fe 0.24258(4) 0.51155(4) 0.88042(4) 0.02326(15) Uani 1 1 d . . . . .
S1 S 0.32591(7) 0.47099(6) 0.79081(8) 0.0236(2) Uani 1 1 d . . . . .
S2 S 0.26314(7) 0.62923(6) 0.82445(8) 0.0256(2) Uani 1 1 d . . . . .
P1 P 0.25328(7) 0.58983(6) 0.55839(8) 0.0224(2) Uani 1 1 d . . . . .
O1 O 0.1266(2) 0.40470(18) 0.5898(2) 0.0342(8) Uani 1 1 d . . . . .
O2 O 0.0514(2) 0.6187(2) 0.6391(3) 0.0414(9) Uani 1 1 d . . . . .
O4 O 0.0841(3) 0.5592(3) 0.9049(3) 0.0571(12) Uani 1 1 d . . . . .
O5 O 0.3489(2) 0.5115(2) 1.1018(2) 0.0377(8) Uani 1 1 d . . . . .
N1 N 0.4307(2) 0.5847(2) 0.9071(3) 0.0308(9) Uani 1 1 d . . . . .
N4 N 0.1782(3) 0.3449(2) 0.8710(3) 0.0351(9) Uani 1 1 d . . . . .
C1 C 0.1636(3) 0.4591(2) 0.6288(3) 0.0249(9) Uani 1 1 d . . . . .
C2 C 0.1171(3) 0.5902(2) 0.6577(3) 0.0264(9) Uani 1 1 d . . . . .
C3 C 0.2028(3) 0.4069(3) 0.8742(3) 0.0294(10) Uani 1 1 d . . . . .
C4 C 0.1470(3) 0.5418(3) 0.8947(4) 0.0354(11) Uani 1 1 d . . . . .
C5 C 0.3079(3) 0.5111(3) 1.0140(3) 0.0271(9) Uani 1 1 d . . . . .
C6 C 0.4240(3) 0.5271(3) 0.8260(3) 0.0283(9) Uani 1 1 d . . . . .
H6A H 0.472872 0.491584 0.851240 0.034 Uiso 1 1 calc R U . . .
H6B H 0.426777 0.553331 0.762450 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3759(3) 0.6497(3) 0.8677(4) 0.0299(10) Uani 1 1 d . . . . .
H7A H 0.389104 0.672021 0.807924 0.036 Uiso 1 1 calc R U . . .
H7B H 0.388928 0.689367 0.923436 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5190(3) 0.6096(3) 0.9590(4) 0.0411(12) Uani 1 1 d D . . . .
H8A H 0.552954 0.564762 0.995315 0.049 Uiso 0.897(8) 1 calc DR U P A 1
H8B H 0.520770 0.648556 1.012992 0.049 Uiso 0.897(8) 1 calc DR U P A 1
H8C H 0.555111 0.567144 0.949672 0.049 Uiso 0.103(8) 1 calc DR U P A 2
H8D H 0.528267 0.612200 1.035085 0.049 Uiso 0.103(8) 1 calc DR U P A 2
C9 C 0.5585(4) 0.6428(4) 0.8854(5) 0.0450(16) Uani 0.897(8) 1 d D U P A 1
N2 N 0.5860(4) 0.6664(4) 0.8252(5) 0.0605(19) Uani 0.897(8) 1 d D U P A 1
C9A C 0.554(3) 0.682(2) 0.932(5) 0.051(6) Uani 0.103(8) 1 d D U P A 2
N2A N 0.568(3) 0.7372(13) 0.894(3) 0.060(7) Uani 0.103(8) 1 d D U P A 2
C10 C 0.3146(3) 0.6792(3) 0.5919(3) 0.0265(9) Uani 1 1 d . . . . .
C11 C 0.2751(3) 0.7431(3) 0.6194(4) 0.0331(11) Uani 1 1 d . . . . .
H11 H 0.217152 0.740292 0.613003 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3205(4) 0.8100(3) 0.6558(4) 0.0413(12) Uani 1 1 d . . . . .
H12 H 0.293619 0.853357 0.673454 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4057(4) 0.8136(3) 0.6664(4) 0.0472(14) Uani 1 1 d . . . . .
H13 H 0.436914 0.859395 0.691617 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4453(4) 0.7510(3) 0.6405(4) 0.0411(12) Uani 1 1 d . . . . .
H14 H 0.503532 0.753560 0.648303 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3989(3) 0.6838(3) 0.6027(4) 0.0329(10) Uani 1 1 d . . . . .
H15 H 0.425854 0.640786 0.584244 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1661(3) 0.6170(2) 0.4391(3) 0.0242(9) Uani 1 1 d . . . . .
C17 C 0.1713(3) 0.6810(3) 0.3786(4) 0.0310(10) Uani 1 1 d . . . . .
H17 H 0.219936 0.713234 0.401102 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1058(3) 0.6974(3) 0.2861(4) 0.0338(11) Uani 1 1 d . . . . .
H18 H 0.110264 0.740610 0.245220 0.041 Uiso 1 1 calc R U . . .
C19 C 0.0340(3) 0.6518(3) 0.2523(3) 0.0314(10) Uani 1 1 d . . . . .
H19 H -0.011097 0.664044 0.189441 0.038 Uiso 1 1 calc R U . . .
C20 C 0.0284(3) 0.5878(3) 0.3113(3) 0.0293(10) Uani 1 1 d . . . . .
H20 H -0.020080 0.555516 0.287971 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0937(3) 0.5710(3) 0.4041(3) 0.0263(9) Uani 1 1 d . . . . .
H21 H 0.089052 0.527608 0.444386 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3161(3) 0.5294(3) 0.5013(3) 0.0270(9) Uani 1 1 d . . . . .
C23 C 0.3423(3) 0.4565(3) 0.5415(4) 0.0328(10) Uani 1 1 d . . . . .
H23 H 0.330288 0.439023 0.601237 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3859(4) 0.4089(3) 0.4956(4) 0.0457(14) Uani 1 1 d . . . . .
H24 H 0.403636 0.359344 0.524407 0.055 Uiso 1 1 calc R U . . .
C25 C 0.4035(3) 0.4329(4) 0.4089(4) 0.0480(15) Uani 1 1 d . . . . .
H25 H 0.432338 0.399680 0.376766 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3790(3) 0.5062(4) 0.3682(4) 0.0445(13) Uani 1 1 d . . . . .
H26 H 0.392318 0.523703 0.309386 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3351(3) 0.5534(3) 0.4137(3) 0.0355(11) Uani 1 1 d . . . . .
H27 H 0.317614 0.603039 0.384818 0.043 Uiso 1 1 calc R U . . .
N3 N 0.1387(3) 0.1569(3) 0.6590(4) 0.0276(11) Uani 0.759(4) 1 d D U P B 1
C28 C 0.1929(4) 0.2293(4) 0.6826(5) 0.0354(13) Uani 0.759(4) 1 d D U P B 1
H28A H 0.158290 0.272507 0.693323 0.042 Uiso 0.759(4) 1 calc R U P B 1
H28B H 0.240483 0.221538 0.749325 0.042 Uiso 0.759(4) 1 calc R U P B 1
C29 C 0.2286(5) 0.2522(4) 0.5991(6) 0.0397(16) Uani 0.759(4) 1 d D U P B 1
H29A H 0.182544 0.269005 0.536101 0.060 Uiso 0.759(4) 1 calc R U P B 1
H29B H 0.257583 0.208001 0.581732 0.060 Uiso 0.759(4) 1 calc R U P B 1
H29C H 0.268994 0.294526 0.625062 0.060 Uiso 0.759(4) 1 calc R U P B 1
C30 C 0.0696(4) 0.1618(4) 0.5516(4) 0.0313(13) Uani 0.759(4) 1 d D U P B 1
H30A H 0.096754 0.165992 0.497621 0.038 Uiso 0.759(4) 1 calc R U P B 1
H30B H 0.036860 0.113181 0.538638 0.038 Uiso 0.759(4) 1 calc R U P B 1
C31 C 0.0087(5) 0.2283(5) 0.5378(6) 0.0348(17) Uani 0.759(4) 1 d D U P B 1
H31A H -0.031379 0.228738 0.465509 0.052 Uiso 0.759(4) 1 calc R U P B 1
H31B H 0.040313 0.276871 0.552219 0.052 Uiso 0.759(4) 1 calc R U P B 1
H31C H -0.022451 0.222486 0.586581 0.052 Uiso 0.759(4) 1 calc R U P B 1
C32 C 0.0977(4) 0.1482(4) 0.7425(4) 0.0319(13) Uani 0.759(4) 1 d D U P B 1
H32A H 0.064448 0.195155 0.742691 0.038 Uiso 0.759(4) 1 calc R U P B 1
H32B H 0.057877 0.104186 0.723430 0.038 Uiso 0.759(4) 1 calc R U P B 1
C33 C 0.1604(5) 0.1352(5) 0.8523(5) 0.0353(17) Uani 0.759(4) 1 d D U P B 1
H33A H 0.198952 0.093253 0.850987 0.053 Uiso 0.759(4) 1 calc R U P B 1
H33B H 0.129678 0.121639 0.899534 0.053 Uiso 0.759(4) 1 calc R U P B 1
H33C H 0.192983 0.182474 0.877281 0.053 Uiso 0.759(4) 1 calc R U P B 1
C34 C 0.1941(4) 0.0876(3) 0.6575(5) 0.0336(13) Uani 0.759(4) 1 d D U P B 1
H34A H 0.246221 0.090356 0.720057 0.040 Uiso 0.759(4) 1 calc R U P B 1
H34B H 0.211148 0.091577 0.594724 0.040 Uiso 0.759(4) 1 calc R U P B 1
C35 C 0.1530(9) 0.0090(5) 0.6563(11) 0.037(3) Uani 0.759(4) 1 d D U P B 1
H35A H 0.098974 0.006821 0.597860 0.056 Uiso 0.759(4) 1 calc R U P B 1
H35B H 0.143017 0.001168 0.722642 0.056 Uiso 0.759(4) 1 calc R U P B 1
H35C H 0.190670 -0.031480 0.647566 0.056 Uiso 0.759(4) 1 calc R U P B 1
N3A N 0.1527(10) 0.1585(8) 0.6773(11) 0.032(2) Uani 0.241(4) 1 d D U P B 2
C28A C 0.2275(11) 0.1803(10) 0.6441(15) 0.035(3) Uani 0.241(4) 1 d D U P B 2
H28C H 0.271158 0.139664 0.668530 0.042 Uiso 0.241(4) 1 calc R U P B 2
H28D H 0.208273 0.181239 0.566471 0.042 Uiso 0.241(4) 1 calc R U P B 2
C29A C 0.2679(15) 0.2569(12) 0.685(2) 0.052(5) Uani 0.241(4) 1 d D U P B 2
H29D H 0.300322 0.274878 0.641601 0.078 Uiso 0.241(4) 1 calc R U P B 2
H29E H 0.305808 0.251097 0.757765 0.078 Uiso 0.241(4) 1 calc R U P B 2
H29F H 0.223686 0.294606 0.681881 0.078 Uiso 0.241(4) 1 calc R U P B 2
C30A C 0.0842(11) 0.2196(10) 0.6448(12) 0.033(2) Uani 0.241(4) 1 d D U P B 2
H30C H 0.038975 0.205360 0.672642 0.040 Uiso 0.241(4) 1 calc R U P B 2
H30D H 0.108694 0.269169 0.677532 0.040 Uiso 0.241(4) 1 calc R U P B 2
C31A C 0.0451(17) 0.2312(15) 0.5275(13) 0.041(5) Uani 0.241(4) 1 d D U P B 2
H31D H 0.089932 0.235065 0.496994 0.062 Uiso 0.241(4) 1 calc R U P B 2
H31E H 0.011489 0.278665 0.513186 0.062 Uiso 0.241(4) 1 calc R U P B 2
H31F H 0.008358 0.187329 0.496335 0.062 Uiso 0.241(4) 1 calc R U P B 2
C32A C 0.1856(11) 0.1534(11) 0.7966(11) 0.033(3) Uani 0.241(4) 1 d D U P B 2
H32C H 0.232087 0.115221 0.818821 0.040 Uiso 0.241(4) 1 calc R U P B 2
H32D H 0.209402 0.204027 0.825764 0.040 Uiso 0.241(4) 1 calc R U P B 2
C33A C 0.1184(15) 0.1307(15) 0.8424(18) 0.035(4) Uani 0.241(4) 1 d D U P B 2
H33D H 0.062305 0.135650 0.788354 0.052 Uiso 0.241(4) 1 calc R U P B 2
H33E H 0.122114 0.164614 0.901563 0.052 Uiso 0.241(4) 1 calc R U P B 2
H33F H 0.127504 0.077238 0.866786 0.052 Uiso 0.241(4) 1 calc R U P B 2
C34A C 0.1167(11) 0.0821(9) 0.6256(13) 0.031(3) Uani 0.241(4) 1 d D U P B 2
H34C H 0.110428 0.084302 0.550406 0.038 Uiso 0.241(4) 1 calc R U P B 2
H34D H 0.059586 0.074809 0.630014 0.038 Uiso 0.241(4) 1 calc R U P B 2
C35A C 0.172(3) 0.0129(14) 0.676(4) 0.033(6) Uani 0.241(4) 1 d D U P B 2
H35D H 0.149457 -0.033520 0.635140 0.050 Uiso 0.241(4) 1 calc R U P B 2
H35E H 0.171993 0.006068 0.748022 0.050 Uiso 0.241(4) 1 calc R U P B 2
H35F H 0.230037 0.021933 0.678194 0.050 Uiso 0.241(4) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.758(5) . ?
Fe1 C1 1.762(5) . ?
Fe1 P1 2.2381(12) . ?
Fe1 S1 2.2716(12) . ?
Fe1 S2 2.2755(12) . ?
Fe1 Fe2 2.5263(8) . ?
Fe2 C4 1.764(5) . ?
Fe2 C5 1.767(5) . ?
Fe2 C3 1.928(5) . ?
Fe2 S2 2.2472(13) . ?
Fe2 S1 2.2601(12) . ?
S1 C6 1.832(5) . ?
S2 C7 1.817(5) . ?
P1 C10 1.832(5) . ?
P1 C16 1.833(4) . ?
P1 C22 1.838(5) . ?
O1 C1 1.154(5) . ?
O2 C2 1.157(6) . ?
O4 C4 1.153(6) . ?
O5 C5 1.153(5) . ?
N1 C7 1.439(6) . ?
N1 C6 1.463(6) . ?
N1 C8 1.472(6) . ?
N4 C3 1.148(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9A 1.487(12) . ?
C8 C9 1.492(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C9 N2 1.144(8) . ?
C9A N2A 1.145(12) . ?
C10 C15 1.376(7) . ?
C10 C11 1.407(7) . ?
C11 C12 1.385(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.396(6) . ?
C16 C17 1.402(6) . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.390(7) . ?
C22 C27 1.396(6) . ?
C23 C24 1.384(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
N3 C32 1.521(7) . ?
N3 C28 1.522(8) . ?
N3 C30 1.522(8) . ?
N3 C34 1.525(7) . ?
C28 C29 1.507(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.512(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.517(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.528(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N3A C30A 1.517(11) . ?
N3A C28A 1.522(11) . ?
N3A C32A 1.522(11) . ?
N3A C34A 1.524(11) . ?
C28A C29A 1.510(12) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A C31A 1.511(12) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A C33A 1.516(12) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A C35A 1.531(15) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 89.7(2) . . ?
C2 Fe1 P1 97.88(14) . . ?
C1 Fe1 P1 98.88(14) . . ?
C2 Fe1 S1 155.53(14) . . ?
C1 Fe1 S1 89.59(14) . . ?
P1 Fe1 S1 106.40(5) . . ?
C2 Fe1 S2 86.55(14) . . ?
C1 Fe1 S2 154.48(14) . . ?
P1 Fe1 S2 106.64(5) . . ?
S1 Fe1 S2 83.68(4) . . ?
C2 Fe1 Fe2 100.30(14) . . ?
C1 Fe1 Fe2 100.62(13) . . ?
P1 Fe1 Fe2 153.30(4) . . ?
S1 Fe1 Fe2 55.90(3) . . ?
S2 Fe1 Fe2 55.51(3) . . ?
C4 Fe2 C5 99.1(2) . . ?
C4 Fe2 C3 88.3(2) . . ?
C5 Fe2 C3 97.2(2) . . ?
C4 Fe2 S2 91.03(18) . . ?
C5 Fe2 S2 103.67(15) . . ?
C3 Fe2 S2 158.95(13) . . ?
C4 Fe2 S1 155.35(16) . . ?
C5 Fe2 S1 105.55(15) . . ?
C3 Fe2 S1 87.28(14) . . ?
S2 Fe2 S1 84.59(4) . . ?
C4 Fe2 Fe1 101.32(15) . . ?
C5 Fe2 Fe1 151.59(15) . . ?
C3 Fe2 Fe1 102.97(13) . . ?
S2 Fe2 Fe1 56.58(3) . . ?
S1 Fe2 Fe1 56.33(3) . . ?
C6 S1 Fe2 111.31(15) . . ?
C6 S1 Fe1 109.78(15) . . ?
Fe2 S1 Fe1 67.76(4) . . ?
C7 S2 Fe2 109.48(15) . . ?
C7 S2 Fe1 115.30(16) . . ?
Fe2 S2 Fe1 67.91(4) . . ?
C10 P1 C16 102.25(19) . . ?
C10 P1 C22 103.4(2) . . ?
C16 P1 C22 100.15(19) . . ?
C10 P1 Fe1 113.35(14) . . ?
C16 P1 Fe1 115.85(15) . . ?
C22 P1 Fe1 119.51(15) . . ?
C7 N1 C6 112.5(4) . . ?
C7 N1 C8 111.2(4) . . ?
C6 N1 C8 111.4(4) . . ?
O1 C1 Fe1 177.2(4) . . ?
O2 C2 Fe1 177.1(4) . . ?
N4 C3 Fe2 179.0(4) . . ?
O4 C4 Fe2 177.7(5) . . ?
O5 C5 Fe2 178.3(4) . . ?
N1 C6 S1 112.9(3) . . ?
N1 C6 H6A 109.0 . . ?
S1 C6 H6A 109.0 . . ?
N1 C6 H6B 109.0 . . ?
S1 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 S2 115.5(3) . . ?
N1 C7 H7A 108.4 . . ?
S2 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
S2 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 C9A 123.4(19) . . ?
N1 C8 C9 113.7(4) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C8 H8C 106.5 . . ?
C9A C8 H8C 106.5 . . ?
N1 C8 H8D 106.5 . . ?
C9A C8 H8D 106.5 . . ?
H8C C8 H8D 106.5 . . ?
N2 C9 C8 176.7(7) . . ?
N2A C9A C8 167(5) . . ?
C15 C10 C11 119.3(4) . . ?
C15 C10 P1 123.1(4) . . ?
C11 C10 P1 117.1(4) . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 120.7(5) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C21 C16 C17 118.5(4) . . ?
C21 C16 P1 119.6(3) . . ?
C17 C16 P1 121.9(3) . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C23 C22 C27 118.1(4) . . ?
C23 C22 P1 120.4(3) . . ?
C27 C22 P1 121.4(4) . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.6(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C22 121.1(5) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C32 N3 C28 108.5(5) . . ?
C32 N3 C30 109.0(5) . . ?
C28 N3 C30 111.1(5) . . ?
C32 N3 C34 111.5(5) . . ?
C28 N3 C34 109.3(5) . . ?
C30 N3 C34 107.5(5) . . ?
C29 C28 N3 115.1(5) . . ?
C29 C28 H28A 108.5 . . ?
N3 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
N3 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N3 115.1(5) . . ?
C31 C30 H30A 108.5 . . ?
N3 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
N3 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N3 113.9(5) . . ?
C33 C32 H32A 108.8 . . ?
N3 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
N3 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 115.4(7) . . ?
N3 C34 H34A 108.4 . . ?
C35 C34 H34A 108.4 . . ?
N3 C34 H34B 108.4 . . ?
C35 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30A N3A C28A 111.2(13) . . ?
C30A N3A C32A 108.1(12) . . ?
C28A N3A C32A 107.0(12) . . ?
C30A N3A C34A 109.4(12) . . ?
C28A N3A C34A 108.6(12) . . ?
C32A N3A C34A 112.3(12) . . ?
C29A C28A N3A 115.1(14) . . ?
C29A C28A H28C 108.5 . . ?
N3A C28A H28C 108.5 . . ?
C29A C28A H28D 108.5 . . ?
N3A C28A H28D 108.5 . . ?
H28C C28A H28D 107.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C31A C30A N3A 114.3(14) . . ?
C31A C30A H30C 108.7 . . ?
N3A C30A H30C 108.7 . . ?
C31A C30A H30D 108.7 . . ?
N3A C30A H30D 108.7 . . ?
H30C C30A H30D 107.6 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C33A C32A N3A 113.6(14) . . ?
C33A C32A H32C 108.8 . . ?
N3A C32A H32C 108.8 . . ?
C33A C32A H32D 108.8 . . ?
N3A C32A H32D 108.8 . . ?
H32C C32A H32D 107.7 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
N3A C34A C35A 113.1(18) . . ?
N3A C34A H34C 109.0 . . ?
C35A C34A H34C 109.0 . . ?
N3A C34A H34D 109.0 . . ?
C35A C34A H34D 109.0 . . ?
H34C C34A H34D 107.8 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.093


