# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_acet190
_database_code_depnum_ccdc_archive 'CCDC 1976589'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-22
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetone (1/0.75) solvate 
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), 0.75(C3 H6 O)'
_chemical_formula_sum            'C30.25 H34.50 B2 F8 Fe N10 O0.75 S2'
_chemical_formula_weight         843.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.3390(2)
_cell_length_b                   11.8032(2)
_cell_length_c                   16.1023(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.234(1)
_cell_angle_gamma                90.00
_cell_volume                     3791.54(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5402
_cell_measurement_temperature    190(2)
_cell_measurement_theta_min      4.32
_cell_measurement_theta_max      73.45
_exptl_absorpt_coefficient_mu    4.928
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12325
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.78
_diffrn_reflns_theta_min         4.35
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6178
_reflns_number_total             7266
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7266
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0972P)²+3.8370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1765
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 three equally occupied orientations, two of which share a common two-thirds 
 occupied S atom.  These were modelled with the fixed restraints 
 C(pyridyl)---S = 1.75(2), C(alkyl)---S = 1.82(2), C---C = 1.52(2), 
 1,3-C---C---C = 2.48(2) and 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions 
 are also disordered, one over two half-occupied sites and the other over 
 three orientations with occupancies 0.4, 0.45 and 0.15 which share a common 
 fully occupied B atom. The refined restraints B---F = 1.40(2) and F...F = 
 2.29(2) Å were applied to those residues. Finally, the acetone solvent 
 molecule is also badly disordered. Three partial solvent sites were 
 located in the Fourier map, whose occupancies sum to 0.75. The fixed 
 restraints C---O = 1.22(2), C---C = 1.51(2), 1,3-C...C = 2.62(2) and 
 1,3-C...O = 2.37(2) Å were applied to these sites.

 All fully occupied non-H atoms, plus the two-thirds occupied S atom, were 
 refined anisotropically, and H atoms were placed in calculated positions 
 and refined using a riding model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.39651 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.39651 with sigma of 0.02
 B42-F43C = B42-F44C = B42-F45C = B42-F46C
 1.39651 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.280501 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.280501 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.280501 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.39651 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.39651 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.280501 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.280501 with sigma of 0.02
 C25-S38A = C25-S38C
 1.75 with sigma of 0.02
 S38A-C39A = S38A-C39B = S38C-C39C
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B = C39C-C40C = C39C-C41C
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B = C40C-C41C
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B = C25-C39C
 2.83 with sigma of 0.02
 O52A-C53A = O52B-C53B = O52C-C53C
 1.22 with sigma of 0.02
 C53A-C54A = C53A-C55A = C53B-C54B = C53B-C55B = C53C-C54C = C53C-C55C
 1.51 with sigma of 0.02
 C54A-C55A = C54B-C55B = C54C-C55C
 2.62 with sigma of 0.02
 O52A-C54A = O52A-C55A = O52B-C54B = O52B-C55B = O52C-C54C = O52C-C55C
 2.37 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: S38A(0.67) C39A(0.34) H39A(0.34) C40A(0.34) H40A(0.34) H40B(0.34)
 H40C(0.34) C41A(0.34) H41A(0.34) H41B(0.34) H41C(0.34) C39B(0.33) H39B(0.33)
 C40B(0.33) H40D(0.33) H40E(0.33) H40F(0.33) C41B(0.33) H41D(0.33) H41E(0.33)
 H41F(0.33) S38C(0.33) C39C(0.33) H39C(0.33) C40C(0.33) H40G(0.33) H40H(0.33)
 H40I(0.33) C41C(0.33) H41G(0.33) H41H(0.33) H41I(0.33) F43A(0.4) F44A(0.4)
 F45A(0.4) F46A(0.4) F43B(0.45) F44B(0.45) F45B(0.45) F46B(0.45) F43C(0.15)
 F44C(0.15) F45C(0.15) F46C(0.15) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5)
 F51A(0.5) B47B(0.5) F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) O52A(0.25)
 C53A(0.25) C54A(0.25) H54A(0.25) H54B(0.25) H54C(0.25) C55A(0.25) H55A(0.25)
 H55B(0.25) H55C(0.25) O52B(0.15) C53B(0.15) C54B(0.15) H54D(0.15) H54E(0.15)
 H54F(0.15) C55B(0.15) H55D(0.15) H55E(0.15) H55F(0.15) O52C(0.35) C53C(0.35)
 C54C(0.35) H54G(0.35) H54H(0.35) H54I(0.35) C55C(0.35) H55G(0.35) H55H(0.35)
 H55I(0.35)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B), C39C(H39C)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F), C40C(H40G,H40H,H40I), C41C(H41G,H41H,H41I), C54A(H54A,H54B,H54C),
 C55A(H55A,H55B,H55C), C54B(H54D,H54E,H54F), C55B(H55D,H55E,H55F), C54C(H54G,
 H54H,H54I), C55C(H55G,H55H,H55I)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22368(2) 0.60266(5) 0.05677(3) 0.03469(17) Uani 1 1 d . B .
N2 N 0.11815(13) 0.6262(2) 0.03360(17) 0.0334(6) Uani 1 1 d . . .
C3 C 0.08922(16) 0.7019(3) -0.0234(2) 0.0334(7) Uani 1 1 d . . .
C4 C 0.02281(16) 0.7344(3) -0.0333(2) 0.0360(7) Uani 1 1 d . . .
H4 H 0.0039 0.7876 -0.0745 0.043 Uiso 1 1 calc R . .
C5 C -0.01476(16) 0.6848(3) 0.0206(2) 0.0384(7) Uani 1 1 d . . .
C6 C 0.01461(17) 0.6042(3) 0.0804(2) 0.0397(7) Uani 1 1 d . . .
H6 H -0.0101 0.5688 0.1167 0.048 Uiso 1 1 calc R . .
C7 C 0.08058(16) 0.5790(3) 0.0838(2) 0.0346(7) Uani 1 1 d . . .
N8 N 0.13361(13) 0.7468(3) -0.07150(17) 0.0358(6) Uani 1 1 d . . .
N9 N 0.19983(14) 0.7177(3) -0.0495(2) 0.0459(7) Uani 1 1 d . . .
C10 C 0.2295(2) 0.7741(4) -0.1023(3) 0.0624(12) Uani 1 1 d . . .
H10 H 0.2758 0.7716 -0.1018 0.075 Uiso 1 1 calc R . .
C11 C 0.1834(2) 0.8385(4) -0.1595(3) 0.0618(12) Uani 1 1 d . . .
H11 H 0.1925 0.8849 -0.2033 0.074 Uiso 1 1 calc R . .
C12 C 0.1231(2) 0.8197(3) -0.1384(2) 0.0468(9) Uani 1 1 d . . .
H12 H 0.0818 0.8510 -0.1648 0.056 Uiso 1 1 calc R . .
N13 N 0.11652(15) 0.5007(3) 0.14136(19) 0.0398(6) Uani 1 1 d . . .
N14 N 0.18385(15) 0.4899(3) 0.14439(19) 0.0427(7) Uani 1 1 d . . .
C15 C 0.2026(2) 0.4071(4) 0.1995(3) 0.0562(10) Uani 1 1 d . . .
H15 H 0.2468 0.3804 0.2150 0.067 Uiso 1 1 calc R . .
C16 C 0.1487(3) 0.3643(4) 0.2316(3) 0.0634(12) Uani 1 1 d . . .
H16 H 0.1496 0.3055 0.2712 0.076 Uiso 1 1 calc R . .
C17 C 0.0942(2) 0.4259(3) 0.1934(3) 0.0500(9) Uani 1 1 d . . .
H17 H 0.0499 0.4179 0.2016 0.060 Uiso 1 1 calc R . .
S18 S -0.10000(4) 0.71069(9) 0.01758(7) 0.0501(3) Uani 1 1 d . . .
C19 C -0.11734(18) 0.8461(4) -0.0372(3) 0.0471(9) Uani 1 1 d . . .
H19 H -0.1002 0.8442 -0.0907 0.056 Uiso 1 1 calc R . .
C20 C -0.0853(3) 0.9418(4) 0.0165(3) 0.0653(12) Uani 1 1 d . . .
H20A H -0.0926 1.0118 -0.0155 0.098 Uiso 1 1 calc R . .
H20B H -0.0376 0.9279 0.0333 0.098 Uiso 1 1 calc R . .
H20C H -0.1050 0.9478 0.0666 0.098 Uiso 1 1 calc R . .
C21 C -0.1934(2) 0.8556(5) -0.0572(4) 0.0744(15) Uani 1 1 d . . .
H21A H -0.2103 0.8554 -0.0048 0.112 Uiso 1 1 calc R . .
H21B H -0.2122 0.7919 -0.0919 0.112 Uiso 1 1 calc R . .
H21C H -0.2063 0.9257 -0.0875 0.112 Uiso 1 1 calc R . .
N22 N 0.32733(13) 0.5929(2) 0.10703(17) 0.0332(6) Uani 1 1 d . B .
C23 C 0.36614(16) 0.5168(3) 0.0788(2) 0.0356(7) Uani 1 1 d . . .
C24 C 0.43372(17) 0.5057(3) 0.1091(2) 0.0423(8) Uani 1 1 d . B .
H24 H 0.4595 0.4513 0.0871 0.051 Uiso 1 1 calc R . .
C25 C 0.46249(16) 0.5792(4) 0.1743(2) 0.0463(9) Uani 1 1 d D . .
C26 C 0.42323(17) 0.6599(4) 0.2041(2) 0.0451(8) Uani 1 1 d . B .
H26 H 0.4417 0.7101 0.2478 0.054 Uiso 1 1 calc R . .
C27 C 0.35646(16) 0.6637(3) 0.1677(2) 0.0352(7) Uani 1 1 d . . .
N28 N 0.32995(13) 0.4502(3) 0.01243(19) 0.0391(6) Uani 1 1 d . . .
N29 N 0.26325(13) 0.4733(3) -0.01513(18) 0.0396(6) Uani 1 1 d . . .
C30 C 0.2440(2) 0.4068(4) -0.0811(3) 0.0493(9) Uani 1 1 d . . .
H30 H 0.2002 0.4045 -0.1134 0.059 Uiso 1 1 calc R . .
C31 C 0.2965(2) 0.3406(4) -0.0967(3) 0.0641(12) Uani 1 1 d . . .
H31 H 0.2950 0.2862 -0.1396 0.077 Uiso 1 1 calc R . .
C32 C 0.3515(2) 0.3711(4) -0.0361(3) 0.0588(11) Uani 1 1 d . . .
H32 H 0.3952 0.3423 -0.0300 0.071 Uiso 1 1 calc R . .
N33 N 0.31116(15) 0.7435(3) 0.18964(18) 0.0396(6) Uani 1 1 d . B .
N34 N 0.24608(14) 0.7393(3) 0.14823(18) 0.0394(6) Uani 1 1 d . . .
C35 C 0.2167(2) 0.8275(4) 0.1768(3) 0.0511(9) Uani 1 1 d . B .
H35 H 0.1711 0.8462 0.1597 0.061 Uiso 1 1 calc R . .
C36 C 0.2625(3) 0.8887(4) 0.2357(3) 0.0624(12) Uani 1 1 d . . .
H36 H 0.2539 0.9545 0.2647 0.075 Uiso 1 1 calc R B .
C37 C 0.3222(2) 0.8338(4) 0.2426(3) 0.0548(10) Uani 1 1 d . B .
H37 H 0.3631 0.8546 0.2773 0.066 Uiso 1 1 calc R . .
S38A S 0.54962(7) 0.5740(2) 0.20719(12) 0.0508(4) Uani 0.67 1 d PD A .
C39A C 0.5707(6) 0.7080(10) 0.2658(8) 0.053(3) Uiso 0.34 1 d PD A 1
H39A H 0.5404 0.7194 0.3063 0.064 Uiso 0.34 1 calc PR A 1
C40A C 0.5662(6) 0.8092(10) 0.2063(8) 0.056(3) Uiso 0.34 1 d PD A 1
H40A H 0.5205 0.8168 0.1750 0.084 Uiso 0.34 1 calc PR A 1
H40B H 0.5962 0.7978 0.1669 0.084 Uiso 0.34 1 calc PR A 1
H40C H 0.5790 0.8775 0.2389 0.084 Uiso 0.34 1 calc PR A 1
C41A C 0.6426(6) 0.6945(11) 0.3137(7) 0.050(3) Uiso 0.34 1 d PD A 1
H41A H 0.6456 0.6291 0.3507 0.075 Uiso 0.34 1 calc PR A 1
H41B H 0.6560 0.7619 0.3472 0.075 Uiso 0.34 1 calc PR A 1
H41C H 0.6721 0.6840 0.2736 0.075 Uiso 0.34 1 calc PR A 1
C39B C 0.5688(6) 0.6407(15) 0.3088(8) 0.056(4) Uiso 0.33 1 d PD A 2
H39B H 0.5513 0.7191 0.3065 0.067 Uiso 0.33 1 calc PR A 2
C40B C 0.6438(6) 0.6381(12) 0.3368(9) 0.054(3) Uiso 0.33 1 d PD A 2
H40D H 0.6643 0.6830 0.2982 0.081 Uiso 0.33 1 calc PR A 2
H40E H 0.6595 0.5605 0.3368 0.081 Uiso 0.33 1 calc PR A 2
H40F H 0.6560 0.6691 0.3935 0.081 Uiso 0.33 1 calc PR A 2
C41B C 0.5412(7) 0.5651(13) 0.3798(9) 0.067(4) Uiso 0.33 1 d PD A 2
H41D H 0.4926 0.5634 0.3667 0.101 Uiso 0.33 1 calc PR A 2
H41E H 0.5562 0.5987 0.4353 0.101 Uiso 0.33 1 calc PR A 2
H41F H 0.5585 0.4886 0.3797 0.101 Uiso 0.33 1 calc PR A 2
S38C S 0.5463(2) 0.5325(3) 0.2217(3) 0.0495(12) Uiso 0.33 1 d PD B 3
C39C C 0.5664(7) 0.6106(14) 0.3224(9) 0.059(5) Uiso 0.33 1 d PD B 3
H39C H 0.5294 0.6149 0.3542 0.071 Uiso 0.33 1 calc PR B 3
C40C C 0.5837(17) 0.726(2) 0.282(2) 0.150(14) Uiso 0.33 1 d PD B 3
H40G H 0.5429 0.7603 0.2507 0.225 Uiso 0.33 1 calc PR B 3
H40H H 0.6145 0.7123 0.2441 0.225 Uiso 0.33 1 calc PR B 3
H40I H 0.6044 0.7776 0.3267 0.225 Uiso 0.33 1 calc PR B 3
C41C C 0.6319(12) 0.566(2) 0.3723(17) 0.130(9) Uiso 0.33 1 d PD B 3
H41G H 0.6247 0.4911 0.3943 0.195 Uiso 0.33 1 calc PR B 3
H41H H 0.6486 0.6165 0.4190 0.195 Uiso 0.33 1 calc PR B 3
H41I H 0.6644 0.5603 0.3357 0.195 Uiso 0.33 1 calc PR B 3
B42 B 0.4327(3) 0.7701(5) 0.4513(4) 0.0701(15) Uani 1 1 d D . .
F43A F 0.5025(5) 0.7632(11) 0.4680(8) 0.129(4) Uiso 0.40 1 d PD C 1
F44A F 0.4188(5) 0.8786(7) 0.4271(6) 0.089(3) Uiso 0.40 1 d PD C 1
F45A F 0.4106(5) 0.7279(8) 0.5211(5) 0.068(2) Uiso 0.40 1 d PD C 1
F46A F 0.3992(4) 0.6913(7) 0.3880(5) 0.0687(18) Uiso 0.40 1 d PD C 1
F43B F 0.4945(4) 0.8076(7) 0.5048(5) 0.0793(18) Uiso 0.45 1 d PD C 2
F44B F 0.3870(4) 0.8659(6) 0.4324(5) 0.0666(18) Uiso 0.45 1 d PD C 2
F45B F 0.4033(8) 0.7108(14) 0.5100(9) 0.170(9) Uiso 0.45 1 d PD C 2
F46B F 0.4438(5) 0.7021(8) 0.3908(5) 0.108(3) Uiso 0.45 1 d PD C 2
F43C F 0.4648(5) 0.8082(9) 0.3825(6) 0.028(2) Uiso 0.15 1 d PD C 3
F44C F 0.4700(9) 0.7520(18) 0.5228(9) 0.081(5) Uiso 0.15 1 d PD C 3
F45C F 0.4047(15) 0.6606(16) 0.4146(18) 0.18(2) Uiso 0.15 1 d PD C 3
F46C F 0.3743(7) 0.8345(16) 0.4477(11) 0.058(5) Uiso 0.15 1 d PD C 3
B47A B 0.0778(4) 1.0177(8) 0.2348(6) 0.035(2) Uiso 0.50 1 d PD D 1
F48A F 0.1363(3) 1.0749(6) 0.2494(4) 0.0682(19) Uiso 0.50 1 d PD D 1
F49A F 0.0292(3) 1.0998(6) 0.2161(4) 0.0644(18) Uiso 0.50 1 d PD D 1
F50A F 0.0634(3) 0.9440(5) 0.3010(4) 0.0575(15) Uiso 0.50 1 d PD D 1
F51A F 0.0740(3) 0.9437(5) 0.1641(4) 0.0633(16) Uiso 0.50 1 d PD D 1
B47B B 0.0723(5) 0.9909(10) 0.2309(6) 0.046(3) Uiso 0.50 1 d PD E 2
F48B F 0.1368(3) 1.0452(6) 0.2317(4) 0.0596(16) Uiso 0.50 1 d PD E 2
F49B F 0.0185(3) 1.0671(6) 0.2070(4) 0.0622(17) Uiso 0.50 1 d PD E 2
F50B F 0.0788(3) 0.9701(5) 0.3170(4) 0.0585(16) Uiso 0.50 1 d PD E 2
F51B F 0.0662(3) 0.9051(6) 0.1770(4) 0.0665(17) Uiso 0.50 1 d PD E 2
O52A O 0.6898(11) 0.552(2) 0.6075(12) 0.118(7) Uiso 0.25 1 d PD F 1
C53A C 0.6598(10) 0.522(3) 0.5395(14) 0.081(8) Uiso 0.25 1 d PD F 1
C54A C 0.5870(10) 0.547(3) 0.5109(17) 0.104(8) Uiso 0.25 1 d PD F 1
H54A H 0.5720 0.5956 0.5523 0.155 Uiso 0.25 1 calc PR F 1
H54B H 0.5617 0.4773 0.5051 0.155 Uiso 0.25 1 calc PR F 1
H54C H 0.5801 0.5860 0.4567 0.155 Uiso 0.25 1 calc PR F 1
C55A C 0.6943(15) 0.443(3) 0.4864(18) 0.129(12) Uiso 0.25 1 d PD F 1
H55A H 0.7406 0.4319 0.5143 0.194 Uiso 0.25 1 calc PR F 1
H55B H 0.6927 0.4760 0.4309 0.194 Uiso 0.25 1 calc PR F 1
H55C H 0.6714 0.3703 0.4802 0.194 Uiso 0.25 1 calc PR F 1
O52B O 0.6600(13) 0.543(3) 0.6883(16) 0.102(9) Uiso 0.15 1 d PD G 2
C53B C 0.6245(11) 0.556(2) 0.6178(13) 0.044(5) Uiso 0.15 1 d PD G 2
C54B C 0.657(2) 0.541(11) 0.542(2) 0.21(6) Uiso 0.15 1 d PD G 2
H54D H 0.7050 0.5320 0.5603 0.308 Uiso 0.15 1 calc PR G 2
H54E H 0.6480 0.6066 0.5050 0.308 Uiso 0.15 1 calc PR G 2
H54F H 0.6388 0.4737 0.5106 0.308 Uiso 0.15 1 calc PR G 2
C55B C 0.5500(11) 0.558(3) 0.607(2) 0.065(8) Uiso 0.15 1 d PD G 2
H55D H 0.5374 0.5676 0.6613 0.097 Uiso 0.15 1 calc PR G 2
H55E H 0.5318 0.4878 0.5812 0.097 Uiso 0.15 1 calc PR G 2
H55F H 0.5323 0.6211 0.5701 0.097 Uiso 0.15 1 calc PR G 2
O52C O 0.6434(7) 0.6205(13) 0.7361(9) 0.113(5) Uiso 0.35 1 d PD H 3
C53C C 0.6152(8) 0.5875(15) 0.6664(10) 0.082(4) Uiso 0.35 1 d PD H 3
C54C C 0.6551(13) 0.529(3) 0.6111(16) 0.142(11) Uiso 0.35 1 d PD H 3
H54G H 0.7022 0.5320 0.6372 0.213 Uiso 0.35 1 calc PR H 3
H54H H 0.6482 0.5664 0.5564 0.213 Uiso 0.35 1 calc PR H 3
H54I H 0.6409 0.4507 0.6035 0.213 Uiso 0.35 1 calc PR H 3
C55C C 0.5406(8) 0.594(2) 0.6437(14) 0.112(7) Uiso 0.35 1 d PD H 3
H55G H 0.5238 0.6344 0.6876 0.168 Uiso 0.35 1 calc PR H 3
H55H H 0.5221 0.5180 0.6383 0.168 Uiso 0.35 1 calc PR H 3
H55I H 0.5275 0.6337 0.5903 0.168 Uiso 0.35 1 calc PR H 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 N2 2.124(3) . ?
Fe1 N9 2.164(3) . ?
Fe1 N14 2.206(3) . ?
Fe1 N22 2.109(3) . ?
Fe1 N29 2.164(3) . ?
Fe1 N34 2.172(3) . ?
N2 C3 1.333(4) . ?
N2 C7 1.338(4) . ?
C3 C4 1.383(4) . ?
C3 N8 1.403(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.392(5) . ?
C5 C6 1.402(5) . ?
C5 S18 1.752(3) . ?
C6 H6 0.9400 . ?
C6 C7 1.365(5) . ?
C7 N13 1.408(4) . ?
N8 N9 1.368(4) . ?
N8 C12 1.362(5) . ?
N9 C10 1.315(5) . ?
C10 H10 0.9400 . ?
C10 C11 1.402(6) . ?
C11 H11 0.9400 . ?
C11 C12 1.354(6) . ?
C12 H12 0.9400 . ?
N13 N14 1.367(4) . ?
N13 C17 1.355(5) . ?
N14 C15 1.325(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.394(7) . ?
C16 H16 0.9400 . ?
C16 C17 1.367(6) . ?
C17 H17 0.9400 . ?
S18 C19 1.826(4) . ?
C19 H19 0.9900 . ?
C19 C20 1.493(6) . ?
C19 C21 1.522(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
N22 C23 1.332(4) . ?
N22 C27 1.334(4) . ?
C23 C24 1.372(5) . ?
C23 N28 1.413(4) . ?
C24 H24 0.9400 . ?
C24 C25 1.399(5) . ?
C25 C26 1.387(5) . ?
C25 S38A 1.749(3) . ?
C25 S38C 1.813(5) . ?
C26 H26 0.9400 . ?
C26 C27 1.371(5) . ?
C27 N33 1.410(4) . ?
N28 N29 1.370(4) . ?
N28 C32 1.344(5) . ?
N29 C30 1.318(5) . ?
C30 H30 0.9400 . ?
C30 C31 1.385(6) . ?
C31 H31 0.9400 . ?
C31 C32 1.380(6) . ?
C32 H32 0.9400 . ?
N33 N34 1.362(4) . ?
N33 C37 1.356(5) . ?
N34 C35 1.327(5) . ?
C35 H35 0.9400 . ?
C35 C36 1.395(6) . ?
C36 H36 0.9400 . ?
C36 C37 1.362(6) . ?
C37 H37 0.9400 . ?
S38A C39A 1.848(12) . ?
S38A C39B 1.788(11) . ?
C39A H39A 0.9900 . ?
C39A C40A 1.523(14) . ?
C39A C41A 1.523(14) . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C40A H40C 0.9700 . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C41A H41C 0.9700 . ?
C39B H39B 0.9900 . ?
C39B C40B 1.506(14) . ?
C39B C41B 1.634(16) . ?
C40B H40D 0.9700 . ?
C40B H40E 0.9700 . ?
C40B H40F 0.9700 . ?
C41B H41D 0.9700 . ?
C41B H41E 0.9700 . ?
C41B H41F 0.9700 . ?
S38C C39C 1.840(12) . ?
C39C H39C 0.9900 . ?
C39C C40C 1.582(18) . ?
C39C C41C 1.512(17) . ?
C40C H40G 0.9700 . ?
C40C H40H 0.9700 . ?
C40C H40I 0.9700 . ?
C41C H41G 0.9700 . ?
C41C H41H 0.9700 . ?
C41C H41I 0.9700 . ?
B42 F43A 1.395(10) . ?
B42 F44A 1.353(9) . ?
B42 F45A 1.383(9) . ?
B42 F46A 1.449(8) . ?
B42 F43B 1.447(8) . ?
B42 F44B 1.458(9) . ?
B42 F45B 1.400(12) . ?
B42 F46B 1.315(9) . ?
B42 F43C 1.462(10) . ?
B42 F44C 1.267(13) . ?
B42 F45C 1.489(15) . ?
B42 F46C 1.401(12) . ?
B47A F48A 1.348(11) . ?
B47A F49A 1.376(10) . ?
B47A F50A 1.448(10) . ?
B47A F51A 1.426(10) . ?
B47B F48B 1.459(11) . ?
B47B F49B 1.410(11) . ?
B47B F50B 1.390(11) . ?
B47B F51B 1.323(12) . ?
O52A C53A 1.201(16) . ?
C53A C54A 1.492(17) . ?
C53A C55A 1.525(17) . ?
C54A H54A 0.9700 . ?
C54A H54B 0.9700 . ?
C54A H54C 0.9700 . ?
C55A H55A 0.9700 . ?
C55A H55B 0.9700 . ?
C55A H55C 0.9700 . ?
O52B C53B 1.231(17) . ?
C53B C54B 1.515(18) . ?
C53B C55B 1.490(17) . ?
C54B H54D 0.9700 . ?
C54B H54E 0.9700 . ?
C54B H54F 0.9700 . ?
C55B H55D 0.9700 . ?
C55B H55E 0.9700 . ?
C55B H55F 0.9700 . ?
O52C C53C 1.221(14) . ?
C53C C54C 1.486(16) . ?
C53C C55C 1.491(15) . ?
C54C H54G 0.9700 . ?
C54C H54H 0.9700 . ?
C54C H54I 0.9700 . ?
C55C H55G 0.9700 . ?
C55C H55H 0.9700 . ?
C55C H55I 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 73.50(11) . . ?
N2 Fe1 N14 72.94(11) . . ?
N2 Fe1 N29 117.81(10) . . ?
N2 Fe1 N34 95.36(11) . . ?
N9 Fe1 N14 146.18(11) . . ?
N9 Fe1 N34 93.19(13) . . ?
N22 Fe1 N2 167.15(11) . . ?
N22 Fe1 N9 113.03(11) . . ?
N22 Fe1 N14 100.70(11) . . ?
N22 Fe1 N29 73.65(10) . . ?
N22 Fe1 N34 73.65(10) . . ?
N29 Fe1 N9 93.96(12) . . ?
N29 Fe1 N14 97.90(12) . . ?
N29 Fe1 N34 146.73(11) . . ?
N34 Fe1 N14 93.95(12) . . ?
C3 N2 Fe1 120.3(2) . . ?
C3 N2 C7 117.9(3) . . ?
C7 N2 Fe1 121.1(2) . . ?
N2 C3 C4 123.7(3) . . ?
N2 C3 N8 112.9(3) . . ?
C4 C3 N8 123.4(3) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.0(3) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 S18 124.7(3) . . ?
C6 C5 S18 115.1(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(3) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 123.9(3) . . ?
N2 C7 N13 112.7(3) . . ?
C6 C7 N13 123.4(3) . . ?
N9 N8 C3 118.0(3) . . ?
C12 N8 C3 131.0(3) . . ?
C12 N8 N9 111.0(3) . . ?
N8 N9 Fe1 114.8(2) . . ?
C10 N9 Fe1 140.2(3) . . ?
C10 N9 N8 105.0(3) . . ?
N9 C10 H10 124.3 . . ?
N9 C10 C11 111.5(4) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.2 . . ?
C12 C11 C10 105.6(4) . . ?
C12 C11 H11 127.2 . . ?
N8 C12 H12 126.5 . . ?
C11 C12 N8 107.0(3) . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 118.2(3) . . ?
C17 N13 C7 129.8(3) . . ?
C17 N13 N14 111.8(3) . . ?
N13 N14 Fe1 114.3(2) . . ?
C15 N14 Fe1 141.3(3) . . ?
C15 N14 N13 104.3(3) . . ?
N14 C15 H15 124.1 . . ?
N14 C15 C16 111.8(4) . . ?
C16 C15 H15 124.1 . . ?
C15 C16 H16 127.2 . . ?
C17 C16 C15 105.5(4) . . ?
C17 C16 H16 127.2 . . ?
N13 C17 C16 106.5(4) . . ?
N13 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C5 S18 C19 105.26(17) . . ?
S18 C19 H19 109.5 . . ?
C20 C19 S18 111.2(3) . . ?
C20 C19 H19 109.5 . . ?
C20 C19 C21 112.1(4) . . ?
C21 C19 S18 105.1(3) . . ?
C21 C19 H19 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.4(2) . . ?
C23 N22 C27 117.6(3) . . ?
C27 N22 Fe1 121.0(2) . . ?
N22 C23 C24 124.2(3) . . ?
N22 C23 N28 112.1(3) . . ?
C24 C23 N28 123.6(3) . . ?
C23 C24 H24 121.6 . . ?
C23 C24 C25 116.8(3) . . ?
C25 C24 H24 121.6 . . ?
C24 C25 S38A 117.2(3) . . ?
C24 C25 S38C 110.4(3) . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 S38A 122.5(3) . . ?
C26 C25 S38C 128.3(3) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 C25 117.6(3) . . ?
C27 C26 H26 121.2 . . ?
N22 C27 C26 123.7(3) . . ?
N22 C27 N33 112.6(3) . . ?
C26 C27 N33 123.8(3) . . ?
N29 N28 C23 118.1(3) . . ?
C32 N28 C23 130.2(3) . . ?
C32 N28 N29 111.3(3) . . ?
N28 N29 Fe1 114.5(2) . . ?
C30 N29 Fe1 140.2(3) . . ?
C30 N29 N28 105.2(3) . . ?
N29 C30 H30 124.3 . . ?
N29 C30 C31 111.3(4) . . ?
C31 C30 H30 124.3 . . ?
C30 C31 H31 127.1 . . ?
C32 C31 C30 105.8(4) . . ?
C32 C31 H31 127.1 . . ?
N28 C32 C31 106.4(4) . . ?
N28 C32 H32 126.8 . . ?
C31 C32 H32 126.8 . . ?
N34 N33 C27 118.2(3) . . ?
C37 N33 C27 130.3(3) . . ?
C37 N33 N34 111.3(3) . . ?
N33 N34 Fe1 114.5(2) . . ?
C35 N34 Fe1 140.2(3) . . ?
C35 N34 N33 105.2(3) . . ?
N34 C35 H35 124.6 . . ?
N34 C35 C36 110.9(4) . . ?
C36 C35 H35 124.6 . . ?
C35 C36 H36 127.0 . . ?
C37 C36 C35 106.0(4) . . ?
C37 C36 H36 127.0 . . ?
N33 C37 C36 106.7(4) . . ?
N33 C37 H37 126.7 . . ?
C36 C37 H37 126.7 . . ?
C25 S38A C39A 104.2(4) . . ?
C25 S38A C39B 106.8(4) . . ?
S38A C39A H39A 109.9 . . ?
C40A C39A S38A 111.7(9) . . ?
C40A C39A H39A 109.9 . . ?
C40A C39A C41A 109.6(10) . . ?
C41A C39A S38A 105.9(9) . . ?
C41A C39A H39A 109.9 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38A C39B H39B 111.5 . . ?
C40B C39B S38A 107.0(9) . . ?
C40B C39B H39B 111.5 . . ?
C40B C39B C41B 104.2(11) . . ?
C41B C39B S38A 110.9(10) . . ?
C41B C39B H39B 111.5 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C25 S38C C39C 104.4(5) . . ?
S38C C39C H39C 114.9 . . ?
C40C C39C S38C 95.8(16) . . ?
C40C C39C H39C 114.9 . . ?
C41C C39C S38C 108.3(14) . . ?
C41C C39C H39C 114.9 . . ?
C41C C39C C40C 106.1(14) . . ?
C39C C40C H40G 109.5 . . ?
C39C C40C H40H 109.5 . . ?
C39C C40C H40I 109.5 . . ?
H40G C40C H40H 109.5 . . ?
H40G C40C H40I 109.5 . . ?
H40H C40C H40I 109.5 . . ?
C39C C41C H41G 109.5 . . ?
C39C C41C H41H 109.5 . . ?
C39C C41C H41I 109.5 . . ?
H41G C41C H41H 109.5 . . ?
H41G C41C H41I 109.5 . . ?
H41H C41C H41I 109.5 . . ?
F43A B42 F46A 114.8(7) . . ?
F44A B42 F43A 105.0(8) . . ?
F44A B42 F45A 119.5(7) . . ?
F44A B42 F46A 111.2(7) . . ?
F45A B42 F43A 107.6(7) . . ?
F45A B42 F46A 99.1(6) . . ?
F43B B42 F44B 109.4(6) . . ?
F45B B42 F43B 100.8(8) . . ?
F45B B42 F44B 101.0(8) . . ?
F46B B42 F43B 111.9(7) . . ?
F46B B42 F44B 120.8(7) . . ?
F46B B42 F45B 110.6(9) . . ?
F43C B42 F45C 99.1(11) . . ?
F44C B42 F43C 117.6(10) . . ?
F44C B42 F45C 109.2(13) . . ?
F44C B42 F46C 118.8(11) . . ?
F46C B42 F43C 107.5(9) . . ?
F46C B42 F45C 101.4(12) . . ?
F48A B47A F49A 104.9(8) . . ?
F48A B47A F50A 118.0(7) . . ?
F48A B47A F51A 110.7(7) . . ?
F49A B47A F50A 110.2(7) . . ?
F49A B47A F51A 109.4(7) . . ?
F51A B47A F50A 103.5(7) . . ?
F49B B47B F48B 111.8(8) . . ?
F50B B47B F48B 99.1(7) . . ?
F50B B47B F49B 107.7(8) . . ?
F51B B47B F48B 108.1(8) . . ?
F51B B47B F49B 109.9(8) . . ?
F51B B47B F50B 119.8(9) . . ?
O52A C53A C54A 121.3(16) . . ?
O52A C53A C55A 119.0(17) . . ?
C54A C53A C55A 119.2(15) . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53A C55A H55A 109.5 . . ?
C53A C55A H55B 109.5 . . ?
C53A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
O52B C53B C54B 117.5(18) . . ?
O52B C53B C55B 120.9(17) . . ?
C55B C53B C54B 119.9(17) . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C53B C55B H55D 109.5 . . ?
C53B C55B H55E 109.5 . . ?
C53B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
O52C C53C C54C 119.0(15) . . ?
O52C C53C C55C 118.9(14) . . ?
C54C C53C C55C 121.7(14) . . ?
C53C C54C H54G 109.5 . . ?
C53C C54C H54H 109.5 . . ?
C53C C54C H54I 109.5 . . ?
H54G C54C H54H 109.5 . . ?
H54G C54C H54I 109.5 . . ?
H54H C54C H54I 109.5 . . ?
C53C C55C H55G 109.5 . . ?
C53C C55C H55H 109.5 . . ?
C53C C55C H55I 109.5 . . ?
H55G C55C H55H 109.5 . . ?
H55G C55C H55I 109.5 . . ?
H55H C55C H55I 109.5 . . ?

####################################################################### 
# 
# 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_acn160b
_database_code_depnum_ccdc_archive 'CCDC 1976592'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2020-05-18 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
'Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)ditetrafluoroborate acetonitrile solvate'
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.6553(9)
_cell_length_b                   12.2266(6)
_cell_length_c                   15.8871(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.681(5)
_cell_angle_gamma                90.00
_cell_volume                     3751.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6041
_cell_measurement_temperature    160(2)
_cell_measurement_theta_min      4.57
_cell_measurement_theta_max      73.63
_exptl_absorpt_coefficient_mu    4.971
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14435
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         76.28
_diffrn_reflns_theta_min         4.28
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5307
_reflns_number_total             7229
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.302
_refine_diff_density_min         -2.637
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7229
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.1074
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0972P)²+62.5777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2944
_refine_ls_wR_factor_ref         0.3199
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Both BF₄⁻ ions are disordered over two equally occupied sites, which 
 were treated using the refined restraints B---F = 1.38(2) and F...F = 
 2.25(2) Å. All fully occupied non-H atoms were refined anisotropically, 
 and H atoms were placed in calculated positions and refined using a riding 
 model. 

 The highest residual Fourier peak (+1.3 e.Å⁻³) and hole (-2.6 e.Å⁻³)
 are both 0.9 Å from Fe1.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38655 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38655 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.264236 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.264236 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38655 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38655 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.264236 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.264236 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5)
 F43B(0.5) F44B(0.5) F45B(0.5) F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5)
 F50A(0.5) F51A(0.5) B47B(0.5) F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22398(6) 0.62060(10) 0.06674(8) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.1265(3) 0.6399(6) 0.0373(5) 0.0264(15) Uani 1 1 d . . . . .
C3 C 0.0985(4) 0.7158(6) -0.0211(4) 0.0194(15) Uani 1 1 d . . . . .
C4 C 0.0301(4) 0.7422(7) -0.0354(5) 0.0263(17) Uani 1 1 d . . . . .
H4 H 0.011859 0.796016 -0.076616 0.032 Uiso 1 1 calc R U . . .
C5 C -0.0125(4) 0.6877(7) 0.0125(6) 0.0277(18) Uani 1 1 d . . . . .
C6 C 0.0161(4) 0.6072(7) 0.0734(7) 0.034(2) Uani 1 1 d . . . . .
H6 H -0.011760 0.569128 0.106675 0.041 Uiso 1 1 calc R U . . .
C7 C 0.0846(4) 0.5872(6) 0.0817(6) 0.0262(17) Uani 1 1 d . . . . .
N8 N 0.1509(3) 0.7657(6) -0.0564(5) 0.0273(15) Uani 1 1 d . . . . .
N9 N 0.2187(3) 0.7368(6) -0.0207(5) 0.0311(17) Uani 1 1 d . . . . .
C10 C 0.2576(5) 0.8021(7) -0.0591(7) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.306830 0.801470 -0.048218 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2170(5) 0.8713(7) -0.1171(7) 0.037(2) Uani 1 1 d . . . . .
H11 H 0.233022 0.925998 -0.151224 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1496(5) 0.8456(7) -0.1156(7) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.109698 0.877582 -0.149537 0.044 Uiso 1 1 calc R U . . .
N13 N 0.1230(3) 0.5131(6) 0.1403(5) 0.0282(15) Uani 1 1 d . . . . .
N14 N 0.1928(3) 0.5103(6) 0.1421(4) 0.0275(15) Uani 1 1 d . . . . .
C15 C 0.2164(4) 0.4329(8) 0.1981(5) 0.0311(19) Uani 1 1 d . . . . .
H15 H 0.263722 0.412927 0.214214 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1617(5) 0.3842(8) 0.2306(7) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.164937 0.326057 0.270838 0.050 Uiso 1 1 calc R U . . .
C17 C 0.1034(5) 0.4375(8) 0.1925(7) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.057598 0.424024 0.201034 0.045 Uiso 1 1 calc R U . . .
S18 S -0.10130(10) 0.70829(19) 0.00392(18) 0.0380(6) Uani 1 1 d . . . . .
C19 C -0.1180(4) 0.8397(8) -0.0491(7) 0.037(2) Uani 1 1 d . . . . .
H19 H -0.097764 0.839857 -0.102389 0.044 Uiso 1 1 calc R U . . .
C20 C -0.0875(6) 0.9322(9) 0.0075(8) 0.053(3) Uani 1 1 d . . . . .
H20A H -0.093046 1.000665 -0.025108 0.080 Uiso 1 1 calc R U . . .
H20B H -0.038120 0.918329 0.028383 0.080 Uiso 1 1 calc R U . . .
H20C H -0.111286 0.938095 0.056362 0.080 Uiso 1 1 calc R U . . .
C21 C -0.1971(5) 0.8491(10) -0.0737(9) 0.059(3) Uani 1 1 d . . . . .
H21A H -0.217437 0.845080 -0.021898 0.089 Uiso 1 1 calc R U . . .
H21B H -0.215100 0.789069 -0.112360 0.089 Uiso 1 1 calc R U . . .
H21C H -0.209366 0.919172 -0.102505 0.089 Uiso 1 1 calc R U . . .
N22 N 0.3203(3) 0.5987(5) 0.1083(4) 0.0202(13) Uani 1 1 d . . . . .
C23 C 0.3552(4) 0.5213(7) 0.0757(6) 0.0264(17) Uani 1 1 d . . . . .
C24 C 0.4220(4) 0.4942(7) 0.1078(5) 0.0271(17) Uani 1 1 d . . . . .
H24 H 0.445326 0.438843 0.082096 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4553(4) 0.5517(7) 0.1808(6) 0.0309(19) Uani 1 1 d . . . . .
C26 C 0.4195(4) 0.6335(7) 0.2163(6) 0.0304(19) Uani 1 1 d . . . . .
H26 H 0.441037 0.673777 0.265121 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3519(4) 0.6533(7) 0.1777(5) 0.0245(16) Uani 1 1 d . . . . .
N28 N 0.3124(3) 0.4720(6) 0.0051(4) 0.0238(14) Uani 1 1 d . . . . .
N29 N 0.2442(3) 0.5083(6) -0.0140(5) 0.0271(15) Uani 1 1 d . . . . .
C30 C 0.2156(4) 0.4530(7) -0.0833(5) 0.0258(17) Uani 1 1 d . . . . .
H30 H 0.168854 0.460813 -0.111748 0.031 Uiso 1 1 calc R U . . .
C31 C 0.2635(5) 0.3816(7) -0.1089(7) 0.036(2) Uani 1 1 d . . . . .
H31 H 0.255429 0.333226 -0.156475 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3260(4) 0.3957(7) -0.0501(5) 0.0283(18) Uani 1 1 d . . . . .
H32 H 0.368714 0.359009 -0.049717 0.034 Uiso 1 1 calc R U . . .
N33 N 0.3078(3) 0.7301(6) 0.2044(5) 0.0278(15) Uani 1 1 d . . . . .
N34 N 0.2397(3) 0.7299(6) 0.1594(5) 0.0288(16) Uani 1 1 d . . . . .
C35 C 0.2097(5) 0.8112(7) 0.1937(6) 0.0308(19) Uani 1 1 d . . . . .
H35 H 0.162676 0.831867 0.176095 0.037 Uiso 1 1 calc R U . . .
C36 C 0.2567(5) 0.8636(8) 0.2602(6) 0.036(2) Uani 1 1 d . . . . .
H36 H 0.247489 0.923585 0.294418 0.043 Uiso 1 1 calc R U . . .
C37 C 0.3165(5) 0.8105(7) 0.2644(5) 0.0296(18) Uani 1 1 d . . . . .
H37 H 0.358289 0.826372 0.303005 0.036 Uiso 1 1 calc R U . . .
S38 S 0.54005(11) 0.5104(2) 0.22311(17) 0.0440(6) Uani 1 1 d . . . . .
C39 C 0.5699(5) 0.6002(9) 0.3124(7) 0.043(2) Uani 1 1 d . . . . .
H39 H 0.531419 0.611270 0.344935 0.052 Uiso 1 1 calc R U . . .
C40 C 0.5922(7) 0.7098(12) 0.2844(11) 0.075(4) Uani 1 1 d . . . . .
H40A H 0.608971 0.755028 0.334927 0.112 Uiso 1 1 calc R U . . .
H40B H 0.552732 0.746013 0.248384 0.112 Uiso 1 1 calc R U . . .
H40C H 0.629359 0.699797 0.251706 0.112 Uiso 1 1 calc R U . . .
C41 C 0.6293(5) 0.5367(11) 0.3700(8) 0.060(3) Uani 1 1 d . . . . .
H41A H 0.666701 0.523493 0.338106 0.090 Uiso 1 1 calc R U . . .
H41B H 0.611715 0.466586 0.386817 0.090 Uiso 1 1 calc R U . . .
H41C H 0.647048 0.579906 0.421298 0.090 Uiso 1 1 calc R U . . .
B42A B 0.4502(9) 0.7696(16) 0.4738(11) 0.036(12) Uiso 0.5 1 d D . P A 1
F43A F 0.5220(5) 0.7830(10) 0.4879(8) 0.050(3) Uiso 0.5 1 d D . P A 1
F44A F 0.4116(8) 0.8615(12) 0.4471(11) 0.049(6) Uiso 0.5 1 d D . P A 1
F45A F 0.4311(7) 0.7358(11) 0.5507(8) 0.041(3) Uiso 0.5 1 d D . P A 1
F46A F 0.4338(6) 0.6892(9) 0.4121(7) 0.044(3) Uiso 0.5 1 d D . P A 1
B42B B 0.4530(9) 0.7822(16) 0.4752(11) 0.032(11) Uiso 0.5 1 d D . P B 2
F43B F 0.5163(5) 0.8160(10) 0.5240(8) 0.047(3) Uiso 0.5 1 d D . P B 2
F44B F 0.4208(9) 0.8755(12) 0.4415(12) 0.056(7) Uiso 0.5 1 d D . P B 2
F45B F 0.4177(8) 0.7240(13) 0.5284(10) 0.061(5) Uiso 0.5 1 d D . P B 2
F46B F 0.4645(8) 0.7152(12) 0.4100(8) 0.066(4) Uiso 0.5 1 d D . P B 2
B47A B 0.0616(7) 0.9803(13) 0.2265(10) 0.023(4) Uiso 0.5 1 d D . P C 1
F48A F 0.1267(4) 1.0273(9) 0.2263(6) 0.027(2) Uiso 0.5 1 d D . P C 1
F49A F 0.0082(7) 1.0544(12) 0.2010(10) 0.044(5) Uiso 0.5 1 d D . P C 1
F50A F 0.0598(9) 0.9424(14) 0.3090(8) 0.040(6) Uiso 0.5 1 d D . P C 1
F51A F 0.0523(6) 0.8918(9) 0.1726(7) 0.041(3) Uiso 0.5 1 d D . P C 1
B47B B 0.0666(8) 1.0111(14) 0.2290(10) 0.029(5) Uiso 0.5 1 d D . P D 2
F48B F 0.1263(6) 1.0720(12) 0.2391(9) 0.061(4) Uiso 0.5 1 d D . P D 2
F49B F 0.0103(7) 1.0786(13) 0.2074(11) 0.053(6) Uiso 0.5 1 d D . P D 2
F50B F 0.0633(9) 0.9608(14) 0.3078(8) 0.043(6) Uiso 0.5 1 d D . P D 2
F51B F 0.0661(7) 0.9328(12) 0.1656(8) 0.060(4) Uiso 0.5 1 d D . P D 2
C52 C 0.5617(7) 0.5610(13) 0.5870(12) 0.084(5) Uani 1 1 d . . . E 2
H52A H 0.560725 0.480854 0.588186 0.127 Uiso 1 1 calc R U . E 2
H52B H 0.542647 0.586728 0.529041 0.127 Uiso 1 1 calc R U . E 2
H52C H 0.533955 0.589953 0.627194 0.127 Uiso 1 1 calc R U . E 2
C53 C 0.6334(6) 0.5989(9) 0.6119(7) 0.048(3) Uani 1 1 d . . . E 2
N54 N 0.6877(6) 0.6283(10) 0.6258(9) 0.081(4) Uani 1 1 d . . . E 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 N2 1.900(6) . ?
Fe1 N9 1.976(8) . ?
Fe1 N14 1.975(7) . ?
Fe1 N22 1.904(6) . ?
Fe1 N29 1.970(7) . ?
Fe1 N34 1.969(7) . ?
N2 C3 1.355(10) . ?
N2 C7 1.345(10) . ?
C3 C4 1.360(11) . ?
C3 N8 1.400(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(11) . ?
C5 C6 1.421(13) . ?
C5 S18 1.743(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.351(11) . ?
C7 N13 1.413(11) . ?
N8 N9 1.393(9) . ?
N8 C12 1.354(11) . ?
N9 C10 1.330(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(12) . ?
C12 H12 0.9500 . ?
N13 N14 1.366(9) . ?
N13 C17 1.345(11) . ?
N14 C15 1.323(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.360(13) . ?
C17 H17 0.9500 . ?
S18 C19 1.816(9) . ?
C19 H19 1.0000 . ?
C19 C20 1.500(15) . ?
C19 C21 1.536(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.329(10) . ?
N22 C27 1.339(10) . ?
C23 C24 1.360(11) . ?
C23 N28 1.406(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.409(12) . ?
C25 C26 1.399(11) . ?
C25 S38 1.752(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(11) . ?
C27 N33 1.395(10) . ?
N28 N29 1.391(9) . ?
N28 C32 1.342(10) . ?
N29 C30 1.324(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.410(13) . ?
C32 H32 0.9500 . ?
N33 N34 1.396(9) . ?
N33 C37 1.358(10) . ?
N34 C35 1.324(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.420(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.333(13) . ?
C37 H37 0.9500 . ?
S38 C39 1.804(11) . ?
C39 H39 1.0000 . ?
C39 C40 1.503(17) . ?
C39 C41 1.552(15) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.397(16) . ?
B42A F44A 1.377(16) . ?
B42A F45A 1.405(16) . ?
B42A F46A 1.384(17) . ?
B42B F43B 1.401(16) . ?
B42B F44B 1.365(16) . ?
B42B F45B 1.385(16) . ?
B42B F46B 1.372(16) . ?
B47A F48A 1.404(15) . ?
B47A F49A 1.389(15) . ?
B47A F50A 1.397(15) . ?
B47A F51A 1.371(15) . ?
B47B F48B 1.374(16) . ?
B47B F49B 1.373(15) . ?
B47B F50B 1.407(15) . ?
B47B F51B 1.388(15) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.465(17) . ?
C53 N54 1.110(15) . ?

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
N2 Fe1 N9 79.5(3) . . ?
N2 Fe1 N14 79.7(3) . . ?
N2 Fe1 N22 173.9(3) . . ?
N2 Fe1 N29 104.0(3) . . ?
N2 Fe1 N34 96.4(3) . . ?
N14 Fe1 N9 159.3(3) . . ?
N22 Fe1 N9 105.3(3) . . ?
N22 Fe1 N14 95.4(3) . . ?
N22 Fe1 N29 79.6(3) . . ?
N22 Fe1 N34 80.1(3) . . ?
N29 Fe1 N9 92.0(3) . . ?
N29 Fe1 N14 92.4(3) . . ?
N34 Fe1 N9 91.0(3) . . ?
N34 Fe1 N14 91.9(3) . . ?
N34 Fe1 N29 159.6(3) . . ?
C3 N2 Fe1 121.1(5) . . ?
C7 N2 Fe1 120.0(6) . . ?
C7 N2 C3 118.5(7) . . ?
N2 C3 C4 122.7(7) . . ?
N2 C3 N8 109.7(6) . . ?
C4 C3 N8 127.4(7) . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 117.9(8) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 C6 119.9(7) . . ?
C4 C5 S18 125.4(7) . . ?
C6 C5 S18 114.7(6) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 C5 117.0(8) . . ?
C7 C6 H6 121.5 . . ?
N2 C7 C6 124.0(8) . . ?
N2 C7 N13 110.3(7) . . ?
C6 C7 N13 125.7(8) . . ?
N9 N8 C3 116.5(7) . . ?
C12 N8 C3 132.3(7) . . ?
C12 N8 N9 111.0(6) . . ?
N8 N9 Fe1 113.0(5) . . ?
C10 N9 Fe1 142.5(7) . . ?
C10 N9 N8 104.5(7) . . ?
N9 C10 H10 124.4 . . ?
N9 C10 C11 111.1(8) . . ?
C11 C10 H10 124.4 . . ?
C10 C11 H11 126.6 . . ?
C12 C11 C10 106.7(8) . . ?
C12 C11 H11 126.6 . . ?
N8 C12 C11 106.6(8) . . ?
N8 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 116.3(6) . . ?
C17 N13 C7 131.8(7) . . ?
C17 N13 N14 111.7(7) . . ?
N13 N14 Fe1 113.1(5) . . ?
C15 N14 Fe1 141.9(6) . . ?
C15 N14 N13 105.0(7) . . ?
N14 C15 H15 124.7 . . ?
N14 C15 C16 110.7(8) . . ?
C16 C15 H15 124.7 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.7(8) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 106.9(8) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 104.9(4) . . ?
S18 C19 H19 109.2 . . ?
C20 C19 S18 111.8(8) . . ?
C20 C19 H19 109.2 . . ?
C20 C19 C21 111.7(9) . . ?
C21 C19 S18 105.8(7) . . ?
C21 C19 H19 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.1(5) . . ?
C23 N22 C27 118.8(7) . . ?
C27 N22 Fe1 119.7(5) . . ?
N22 C23 C24 124.1(8) . . ?
N22 C23 N28 109.9(7) . . ?
C24 C23 N28 126.0(7) . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 117.1(7) . . ?
C25 C24 H24 121.5 . . ?
C24 C25 S38 115.8(6) . . ?
C26 C25 C24 119.8(8) . . ?
C26 C25 S38 124.4(7) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.5(8) . . ?
C27 C26 H26 121.3 . . ?
N22 C27 C26 122.7(7) . . ?
N22 C27 N33 111.5(7) . . ?
C26 C27 N33 125.8(8) . . ?
N29 N28 C23 116.6(6) . . ?
C32 N28 C23 131.1(7) . . ?
C32 N28 N29 112.3(7) . . ?
N28 N29 Fe1 112.4(5) . . ?
C30 N29 Fe1 142.3(6) . . ?
C30 N29 N28 105.3(6) . . ?
N29 C30 H30 124.6 . . ?
N29 C30 C31 110.8(8) . . ?
C31 C30 H30 124.6 . . ?
C30 C31 H31 126.8 . . ?
C30 C31 C32 106.4(8) . . ?
C32 C31 H31 126.8 . . ?
N28 C32 C31 105.2(7) . . ?
N28 C32 H32 127.4 . . ?
C31 C32 H32 127.4 . . ?
C27 N33 N34 115.6(7) . . ?
C37 N33 C27 134.2(7) . . ?
C37 N33 N34 110.1(7) . . ?
N33 N34 Fe1 112.8(5) . . ?
C35 N34 Fe1 142.9(6) . . ?
C35 N34 N33 104.2(7) . . ?
N34 C35 H35 124.2 . . ?
N34 C35 C36 111.6(8) . . ?
C36 C35 H35 124.2 . . ?
C35 C36 H36 127.4 . . ?
C37 C36 C35 105.2(8) . . ?
C37 C36 H36 127.4 . . ?
N33 C37 H37 125.6 . . ?
C36 C37 N33 108.9(8) . . ?
C36 C37 H37 125.6 . . ?
C25 S38 C39 105.9(4) . . ?
S38 C39 H39 108.8 . . ?
C40 C39 S38 112.3(9) . . ?
C40 C39 H39 108.8 . . ?
C40 C39 C41 113.0(10) . . ?
C41 C39 S38 105.0(7) . . ?
C41 C39 H39 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F43A B42A F45A 108.5(13) . . ?
F44A B42A F43A 115.9(15) . . ?
F44A B42A F45A 106.7(13) . . ?
F44A B42A F46A 108.7(13) . . ?
F46A B42A F43A 107.0(13) . . ?
F46A B42A F45A 110.0(14) . . ?
F44B B42B F43B 105.7(14) . . ?
F44B B42B F45B 114.9(14) . . ?
F44B B42B F46B 109.4(13) . . ?
F45B B42B F43B 107.9(13) . . ?
F46B B42B F43B 109.9(13) . . ?
F46B B42B F45B 109.0(14) . . ?
F49A B47A F48A 111.9(13) . . ?
F49A B47A F50A 109.9(12) . . ?
F50A B47A F48A 108.6(12) . . ?
F51A B47A F48A 109.7(11) . . ?
F51A B47A F49A 109.1(12) . . ?
F51A B47A F50A 107.5(13) . . ?
F48B B47B F50B 108.2(13) . . ?
F48B B47B F51B 110.4(12) . . ?
F49B B47B F48B 109.6(14) . . ?
F49B B47B F50B 108.5(13) . . ?
F49B B47B F51B 109.6(13) . . ?
F51B B47B F50B 110.4(14) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N54 C53 C52 175.9(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_acn150b
_database_code_depnum_ccdc_archive 'CCDC 1976593'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2020-05-18 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
'Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)ditetrafluoroborate acetonitrile solvate'
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.6492(2)
_cell_length_b                   12.2304(2)
_cell_length_c                   15.8719(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.714(1)
_cell_angle_gamma                90.00
_cell_volume                     3747.80(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7302
_cell_measurement_temperature    150(2)
_cell_measurement_theta_min      4.56
_cell_measurement_theta_max      73.68
_exptl_absorpt_coefficient_mu    4.977
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15050
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.66
_diffrn_reflns_theta_min         4.28
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6140
_reflns_number_total             7208
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7208
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²+4.5222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1299
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Both BF₄⁻ ions are disordered over two equally occupied sites, which 
 were treated using the refined restraints B---F = 1.38(2) and F...F = 
 2.25(2) Å. All fully occupied non-H atoms were refined anisotropically, 
 and H atoms were placed in calculated positions and refined using a riding 
 model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38917 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38917 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.268515 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.268515 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38917 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38917 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.268515 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.268515 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5)
 F43B(0.5) F44B(0.5) F45B(0.5) F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5)
 F50A(0.5) F51A(0.5) B47B(0.5) F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22422(2) 0.62068(3) 0.06752(3) 0.01885(12) Uani 1 1 d . . . . .
N2 N 0.12677(12) 0.63965(19) 0.03762(15) 0.0215(5) Uani 1 1 d . . . . .
C3 C 0.09942(14) 0.7157(2) -0.01909(17) 0.0205(5) Uani 1 1 d . . . . .
C4 C 0.03002(14) 0.7429(2) -0.03528(18) 0.0236(6) Uani 1 1 d . . . . .
H4 H 0.011990 0.796516 -0.076803 0.028 Uiso 1 1 calc R U . . .
C5 C -0.01271(14) 0.6877(2) 0.01259(19) 0.0249(6) Uani 1 1 d . . . . .
C6 C 0.01585(15) 0.6075(2) 0.07265(19) 0.0260(6) Uani 1 1 d . . . . .
H6 H -0.012299 0.568860 0.105209 0.031 Uiso 1 1 calc R U . . .
C7 C 0.08496(14) 0.5872(2) 0.08260(18) 0.0232(6) Uani 1 1 d . . . . .
N8 N 0.15142(11) 0.7655(2) -0.05543(15) 0.0225(5) Uani 1 1 d . . . . .
N9 N 0.21906(11) 0.73752(19) -0.02033(15) 0.0216(5) Uani 1 1 d . . . . .
C10 C 0.25778(15) 0.8018(2) -0.05875(19) 0.0274(6) Uani 1 1 d . . . . .
H10 H 0.306986 0.801455 -0.047630 0.033 Uiso 1 1 calc R U . . .
C11 C 0.21674(16) 0.8709(3) -0.1182(2) 0.0330(7) Uani 1 1 d . . . . .
H11 H 0.232535 0.924285 -0.153534 0.040 Uiso 1 1 calc R U . . .
C12 C 0.14957(15) 0.8459(2) -0.11495(19) 0.0271(6) Uani 1 1 d . . . . .
H12 H 0.109336 0.878355 -0.147902 0.033 Uiso 1 1 calc R U . . .
N13 N 0.12321(12) 0.5134(2) 0.14044(16) 0.0249(5) Uani 1 1 d . . . . .
N14 N 0.19328(12) 0.5107(2) 0.14325(15) 0.0235(5) Uani 1 1 d . . . . .
C15 C 0.21671(16) 0.4327(3) 0.19885(19) 0.0300(7) Uani 1 1 d . . . . .
H15 H 0.263988 0.411880 0.214096 0.036 Uiso 1 1 calc R U . . .
C16 C 0.16265(18) 0.3847(3) 0.2323(2) 0.0361(7) Uani 1 1 d . . . . .
H16 H 0.166251 0.327514 0.273375 0.043 Uiso 1 1 calc R U . . .
C17 C 0.10370(16) 0.4373(3) 0.1937(2) 0.0312(7) Uani 1 1 d . . . . .
H17 H 0.057946 0.423418 0.202395 0.037 Uiso 1 1 calc R U . . .
S18 S -0.10163(4) 0.70815(6) 0.00307(5) 0.03156(18) Uani 1 1 d . . . . .
C19 C -0.11900(15) 0.8391(3) -0.0507(2) 0.0318(7) Uani 1 1 d . . . . .
H19 H -0.098949 0.839209 -0.104219 0.038 Uiso 1 1 calc R U . . .
C20 C -0.0877(2) 0.9320(3) 0.0068(3) 0.0469(9) Uani 1 1 d . . . . .
H20A H -0.095904 1.001319 -0.024486 0.070 Uiso 1 1 calc R U . . .
H20B H -0.037753 0.920208 0.024343 0.070 Uiso 1 1 calc R U . . .
H20C H -0.109225 0.934733 0.057719 0.070 Uiso 1 1 calc R U . . .
C21 C -0.19756(17) 0.8487(3) -0.0745(3) 0.0485(9) Uani 1 1 d . . . . .
H21A H -0.217466 0.845592 -0.022312 0.073 Uiso 1 1 calc R U . . .
H21B H -0.215861 0.788185 -0.112527 0.073 Uiso 1 1 calc R U . . .
H21C H -0.209862 0.918348 -0.103854 0.073 Uiso 1 1 calc R U . . .
N22 N 0.32028(12) 0.59921(19) 0.10891(14) 0.0209(5) Uani 1 1 d . . . . .
C23 C 0.35469(14) 0.5210(2) 0.07532(17) 0.0219(6) Uani 1 1 d . . . . .
C24 C 0.42218(14) 0.4938(2) 0.10858(18) 0.0252(6) Uani 1 1 d . . . . .
H24 H 0.445564 0.438268 0.083288 0.030 Uiso 1 1 calc R U . . .
C25 C 0.45533(14) 0.5513(3) 0.18139(18) 0.0269(6) Uani 1 1 d . . . . .
C26 C 0.41993(15) 0.6332(3) 0.21730(19) 0.0269(6) Uani 1 1 d . . . . .
H26 H 0.441436 0.673234 0.266353 0.032 Uiso 1 1 calc R U . . .
C27 C 0.35237(14) 0.6529(2) 0.17810(18) 0.0224(5) Uani 1 1 d . . . . .
N28 N 0.31209(11) 0.47240(19) 0.00494(15) 0.0224(5) Uani 1 1 d . . . . .
N29 N 0.24434(11) 0.50800(19) -0.01345(14) 0.0215(5) Uani 1 1 d . . . . .
C30 C 0.21554(14) 0.4532(2) -0.08276(18) 0.0236(6) Uani 1 1 d . . . . .
H30 H 0.168681 0.461022 -0.110794 0.028 Uiso 1 1 calc R U . . .
C31 C 0.26324(16) 0.3820(2) -0.10939(19) 0.0290(6) Uani 1 1 d . . . . .
H31 H 0.254862 0.333566 -0.156987 0.035 Uiso 1 1 calc R U . . .
C32 C 0.32454(16) 0.3963(2) -0.05284(19) 0.0274(6) Uani 1 1 d . . . . .
H32 H 0.367193 0.360244 -0.053871 0.033 Uiso 1 1 calc R U . . .
N33 N 0.30757(12) 0.7293(2) 0.20474(15) 0.0238(5) Uani 1 1 d . . . . .
N34 N 0.23998(11) 0.7298(2) 0.16005(15) 0.0228(5) Uani 1 1 d . . . . .
C35 C 0.20942(16) 0.8109(2) 0.19306(19) 0.0283(6) Uani 1 1 d . . . . .
H35 H 0.162303 0.831274 0.174979 0.034 Uiso 1 1 calc R U . . .
C36 C 0.25593(18) 0.8633(3) 0.2586(2) 0.0341(7) Uani 1 1 d . . . . .
H36 H 0.246382 0.923945 0.291976 0.041 Uiso 1 1 calc R U . . .
C37 C 0.31733(16) 0.8098(2) 0.26484(19) 0.0287(6) Uani 1 1 d . . . . .
H37 H 0.359053 0.825628 0.303728 0.034 Uiso 1 1 calc R U . . .
S38 S 0.54010(4) 0.50950(8) 0.22324(5) 0.0403(2) Uani 1 1 d . . . . .
C39 C 0.57018(16) 0.5988(3) 0.3145(2) 0.0362(7) Uani 1 1 d . . . . .
H39 H 0.531796 0.609773 0.347092 0.043 Uiso 1 1 calc R U . . .
C40 C 0.5925(2) 0.7090(4) 0.2855(4) 0.0648(12) Uani 1 1 d . . . . .
H40A H 0.608242 0.755367 0.335658 0.097 Uiso 1 1 calc R U . . .
H40B H 0.553329 0.743984 0.248002 0.097 Uiso 1 1 calc R U . . .
H40C H 0.630515 0.698792 0.253999 0.097 Uiso 1 1 calc R U . . .
C41 C 0.62956(19) 0.5364(4) 0.3711(3) 0.0546(11) Uani 1 1 d . . . . .
H41A H 0.666554 0.522884 0.338647 0.082 Uiso 1 1 calc R U . . .
H41B H 0.612220 0.466545 0.388699 0.082 Uiso 1 1 calc R U . . .
H41C H 0.647780 0.580132 0.422069 0.082 Uiso 1 1 calc R U . . .
B42A B 0.4532(6) 0.7718(10) 0.4748(7) 0.026(6) Uiso 0.5 1 d D . P A 1
F43A F 0.5245(2) 0.7806(4) 0.4898(3) 0.0506(11) Uiso 0.5 1 d D . P A 1
F44A F 0.4252(3) 0.8734(4) 0.4416(3) 0.0398(14) Uiso 0.5 1 d D . P A 1
F45A F 0.4273(3) 0.7411(4) 0.5475(3) 0.0359(12) Uiso 0.5 1 d D . P A 1
F46A F 0.4350(2) 0.6897(3) 0.4134(2) 0.0383(9) Uiso 0.5 1 d D . P A 1
B42B B 0.4522(7) 0.7809(11) 0.4773(8) 0.038(8) Uiso 0.5 1 d D . P B 2
F43B F 0.5156(2) 0.8162(3) 0.5221(3) 0.0386(9) Uiso 0.5 1 d D . P B 2
F44B F 0.4074(3) 0.8619(4) 0.4469(3) 0.0378(13) Uiso 0.5 1 d D . P B 2
F45B F 0.4216(3) 0.7163(5) 0.5320(4) 0.062(2) Uiso 0.5 1 d D . P B 2
F46B F 0.4636(3) 0.7164(5) 0.4096(3) 0.0619(14) Uiso 0.5 1 d D . P B 2
B47A B 0.0613(4) 0.9781(7) 0.2259(4) 0.0230(19) Uiso 0.5 1 d D . P C 1
F48A F 0.12740(18) 1.0264(3) 0.2253(2) 0.0250(8) Uiso 0.5 1 d D . P C 1
F49A F 0.0082(3) 1.0548(5) 0.1971(4) 0.0384(15) Uiso 0.5 1 d D . P C 1
F50A F 0.0595(3) 0.9393(5) 0.3070(3) 0.0369(18) Uiso 0.5 1 d D . P C 1
F51A F 0.0522(2) 0.8911(4) 0.1730(2) 0.0339(9) Uiso 0.5 1 d D . P C 1
B47B B 0.0657(4) 1.0094(7) 0.2284(5) 0.0251(19) Uiso 0.5 1 d D . P D 2
F48B F 0.1256(3) 1.0679(5) 0.2390(3) 0.0523(13) Uiso 0.5 1 d D . P D 2
F49B F 0.0101(3) 1.0768(5) 0.2104(4) 0.0445(17) Uiso 0.5 1 d D . P D 2
F50B F 0.0631(3) 0.9618(5) 0.3099(3) 0.0317(16) Uiso 0.5 1 d D . P D 2
F51B F 0.0649(3) 0.9307(5) 0.1635(3) 0.0543(13) Uiso 0.5 1 d D . P D 2
C52 C 0.5615(2) 0.5618(4) 0.5865(4) 0.0751(15) Uani 1 1 d . . . . .
H52A H 0.561293 0.482053 0.580653 0.113 Uiso 1 1 calc R U . . .
H52B H 0.539844 0.594907 0.531863 0.113 Uiso 1 1 calc R U . . .
H52C H 0.535457 0.582573 0.631090 0.113 Uiso 1 1 calc R U . . .
C53 C 0.6318(2) 0.5999(3) 0.6100(2) 0.0465(9) Uani 1 1 d . . . . .
N54 N 0.6873(2) 0.6280(3) 0.6267(3) 0.0722(13) 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 N2 1.899(2) . ?
Fe1 N9 1.986(2) . ?
Fe1 N14 1.974(2) . ?
Fe1 N22 1.898(2) . ?
Fe1 N29 1.974(2) . ?
Fe1 N34 1.966(2) . ?
N2 C3 1.336(4) . ?
N2 C7 1.347(4) . ?
C3 C4 1.381(4) . ?
C3 N8 1.402(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(4) . ?
C5 C6 1.409(4) . ?
C5 S18 1.744(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.361(4) . ?
C7 N13 1.402(4) . ?
N8 N9 1.385(3) . ?
N8 C12 1.359(4) . ?
N9 C10 1.320(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(4) . ?
C12 H12 0.9500 . ?
N13 N14 1.370(3) . ?
N13 C17 1.359(4) . ?
N14 C15 1.323(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(4) . ?
C17 H17 0.9500 . ?
S18 C19 1.817(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.515(5) . ?
C19 C21 1.524(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.339(4) . ?
N22 C27 1.333(4) . ?
C23 C24 1.374(4) . ?
C23 N28 1.398(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.405(4) . ?
C25 C26 1.400(4) . ?
C25 S38 1.751(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(4) . ?
C27 N33 1.402(4) . ?
N28 N29 1.379(3) . ?
N28 C32 1.360(4) . ?
N29 C30 1.322(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(4) . ?
C32 H32 0.9500 . ?
N33 N34 1.384(3) . ?
N33 C37 1.359(4) . ?
N34 C35 1.318(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.405(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.360(4) . ?
C37 H37 0.9500 . ?
S38 C39 1.822(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.515(6) . ?
C39 C41 1.537(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.382(11) . ?
B42A F44A 1.420(12) . ?
B42A F45A 1.396(11) . ?
B42A F46A 1.399(13) . ?
B42B F43B 1.384(13) . ?
B42B F44B 1.355(13) . ?
B42B F45B 1.392(13) . ?
B42B F46B 1.384(13) . ?
B47A F48A 1.428(8) . ?
B47A F49A 1.414(9) . ?
B47A F50A 1.379(8) . ?
B47A F51A 1.347(9) . ?
B47B F48B 1.360(9) . ?
B47B F49B 1.356(9) . ?
B47B F50B 1.428(9) . ?
B47B F51B 1.407(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.440(6) . ?
C53 N54 1.127(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 79.58(9) . . ?
N2 Fe1 N14 79.92(10) . . ?
N2 Fe1 N29 103.73(10) . . ?
N2 Fe1 N34 96.61(10) . . ?
N14 Fe1 N9 159.50(9) . . ?
N14 Fe1 N29 92.43(10) . . ?
N22 Fe1 N2 174.21(10) . . ?
N22 Fe1 N9 105.08(9) . . ?
N22 Fe1 N14 95.40(10) . . ?
N22 Fe1 N29 79.75(9) . . ?
N22 Fe1 N34 80.03(10) . . ?
N29 Fe1 N9 92.04(10) . . ?
N34 Fe1 N9 90.94(10) . . ?
N34 Fe1 N14 91.79(10) . . ?
N34 Fe1 N29 159.65(9) . . ?
C3 N2 Fe1 120.93(19) . . ?
C3 N2 C7 118.7(2) . . ?
C7 N2 Fe1 119.69(19) . . ?
N2 C3 C4 123.6(3) . . ?
N2 C3 N8 110.3(2) . . ?
C4 C3 N8 126.1(3) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.9(3) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 S18 125.0(2) . . ?
C6 C5 S18 115.2(2) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 118.0(3) . . ?
C7 C6 H6 121.0 . . ?
N2 C7 C6 123.0(3) . . ?
N2 C7 N13 110.4(2) . . ?
C6 C7 N13 126.6(3) . . ?
N9 N8 C3 116.5(2) . . ?
C12 N8 C3 132.3(2) . . ?
C12 N8 N9 111.0(2) . . ?
N8 N9 Fe1 112.33(17) . . ?
C10 N9 Fe1 142.62(19) . . ?
C10 N9 N8 105.0(2) . . ?
N9 C10 H10 124.4 . . ?
N9 C10 C11 111.1(3) . . ?
C11 C10 H10 124.4 . . ?
C10 C11 H11 126.9 . . ?
C12 C11 C10 106.2(3) . . ?
C12 C11 H11 126.9 . . ?
N8 C12 C11 106.7(3) . . ?
N8 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 116.7(2) . . ?
C17 N13 C7 132.0(3) . . ?
C17 N13 N14 111.2(2) . . ?
N13 N14 Fe1 112.68(17) . . ?
C15 N14 Fe1 142.1(2) . . ?
C15 N14 N13 105.2(2) . . ?
N14 C15 H15 124.4 . . ?
N14 C15 C16 111.1(3) . . ?
C16 C15 H15 124.4 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.8(3) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 106.7(3) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.36(14) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 111.0(2) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 111.7(3) . . ?
C21 C19 S18 106.1(2) . . ?
C21 C19 H19 109.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.31(18) . . ?
C27 N22 Fe1 120.31(19) . . ?
C27 N22 C23 118.9(2) . . ?
N22 C23 C24 122.9(3) . . ?
N22 C23 N28 110.5(2) . . ?
C24 C23 N28 126.6(3) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.5(3) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 S38 115.4(2) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 S38 124.3(2) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.8(3) . . ?
C27 C26 H26 121.6 . . ?
N22 C27 C26 123.6(3) . . ?
N22 C27 N33 110.4(2) . . ?
C26 C27 N33 125.9(3) . . ?
N29 N28 C23 116.5(2) . . ?
C32 N28 C23 132.3(2) . . ?
C32 N28 N29 111.1(2) . . ?
N28 N29 Fe1 112.64(17) . . ?
C30 N29 Fe1 142.1(2) . . ?
C30 N29 N28 105.2(2) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 111.1(2) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 126.9 . . ?
C32 C31 C30 106.2(3) . . ?
C32 C31 H31 126.9 . . ?
N28 C32 C31 106.4(3) . . ?
N28 C32 H32 126.8 . . ?
C31 C32 H32 126.8 . . ?
N34 N33 C27 116.4(2) . . ?
C37 N33 C27 132.8(2) . . ?
C37 N33 N34 110.7(2) . . ?
N33 N34 Fe1 112.50(17) . . ?
C35 N34 Fe1 142.0(2) . . ?
C35 N34 N33 105.3(2) . . ?
N34 C35 H35 124.6 . . ?
N34 C35 C36 110.8(3) . . ?
C36 C35 H35 124.6 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.3(3) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 C36 106.9(3) . . ?
N33 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39 105.75(15) . . ?
S38 C39 H39 109.1 . . ?
C40 C39 S38 111.2(3) . . ?
C40 C39 H39 109.1 . . ?
C40 C39 C41 112.8(3) . . ?
C41 C39 S38 105.4(3) . . ?
C41 C39 H39 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F43A B42A F44A 107.8(8) . . ?
F43A B42A F45A 113.1(8) . . ?
F43A B42A F46A 107.2(9) . . ?
F45A B42A F44A 111.5(9) . . ?
F45A B42A F46A 107.3(8) . . ?
F46A B42A F44A 109.8(8) . . ?
F43B B42B F45B 108.0(9) . . ?
F44B B42B F43B 114.7(10) . . ?
F44B B42B F45B 108.0(9) . . ?
F44B B42B F46B 109.2(9) . . ?
F46B B42B F43B 108.5(9) . . ?
F46B B42B F45B 108.2(10) . . ?
F49A B47A F48A 109.9(6) . . ?
F50A B47A F48A 109.3(6) . . ?
F50A B47A F49A 112.6(6) . . ?
F51A B47A F48A 109.8(5) . . ?
F51A B47A F49A 108.5(6) . . ?
F51A B47A F50A 106.6(7) . . ?
F48B B47B F50B 106.1(6) . . ?
F48B B47B F51B 110.1(6) . . ?
F49B B47B F48B 110.5(7) . . ?
F49B B47B F50B 105.9(6) . . ?
F49B B47B F51B 111.3(6) . . ?
F51B B47B F50B 112.8(7) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N54 C53 C52 178.1(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_acn170b
_database_code_depnum_ccdc_archive 'CCDC 1976596'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1826(3)
_cell_length_b                   11.9558(2)
_cell_length_c                   15.8221(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.635(1)
_cell_angle_gamma                90.00
_cell_volume                     3764.00(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6983
_cell_measurement_temperature    170(2)
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      73.49
_exptl_absorpt_coefficient_mu    4.955
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15219
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.87
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6076
_reflns_number_total             7264
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7264
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0715P)²+4.7805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 two equally occupied orientations, which were modelled using the fixed 
 restraints C---S = 1.82(2), C---C = 1.52(2), 1,3-C---C---C = 2.48(2) and 
 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions are also disordered over 
 two half-occupied sites. The refined restraints B---F = 1.39(2) and F...F 
 = 2.27(2) Å were applied to those residues. Finally, the acetonitrile 
 molecule is also disordered and was refined with three sites with 
 occupancies of 0.40, 0.40 and 0.20. These were modelled with the fixed 
 restraints C---C = 1.48(2), C---N = 1.15(2) and 1,3-C...N = 2.63(2) Å. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms 
 were placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38657 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38657 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.264269 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.264269 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38657 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38657 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.264269 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.264269 with sigma of 0.02
 C52A-C53A = C52B-C53B = C52C-C53C
 1.48 with sigma of 0.02
 C53A-N54A = C53B-N54B = C53C-N54C
 1.15 with sigma of 0.02
 C52A-N54A = C52B-N54B = C52C-N54C
 2.63 with sigma of 0.02
 S38-C39A = S38-C39B
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B
 2.83 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C39B(0.5) H39B(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5) F43B(0.5)
 F44B(0.5) F45B(0.5) F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5)
 F51A(0.5) B47B(0.5) F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) C52A(0.4)
 H52A(0.4) H52B(0.4) H52C(0.4) C53A(0.4) N54A(0.4) C52B(0.4) H52D(0.4)
 H52E(0.4) H52F(0.4) C53B(0.4) N54B(0.4) C52C(0.2) H52G(0.2) H52H(0.2)
 H52I(0.2) C53C(0.2) N54C(0.2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C52C(H52G,H52H,H52I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22192(2) 0.60495(4) 0.05621(3) 0.02464(14) Uani 1 1 d . . .
N2 N 0.11594(12) 0.6292(2) 0.03260(16) 0.0242(5) Uani 1 1 d . . .
C3 C 0.08823(15) 0.7071(3) -0.02272(18) 0.0229(6) Uani 1 1 d . . .
C4 C 0.02153(15) 0.7390(3) -0.0322(2) 0.0262(6) Uani 1 1 d . . .
H4 H 0.0034 0.7940 -0.0729 0.031 Uiso 1 1 calc R . .
C5 C -0.01788(15) 0.6869(3) 0.0209(2) 0.0271(6) Uani 1 1 d . . .
C6 C 0.01045(16) 0.6049(3) 0.0793(2) 0.0295(7) Uani 1 1 d . . .
H6 H -0.0155 0.5684 0.1160 0.035 Uiso 1 1 calc R . .
C7 C 0.07681(15) 0.5794(3) 0.0816(2) 0.0255(6) Uani 1 1 d . . .
N8 N 0.13463(12) 0.7558(2) -0.06876(16) 0.0241(5) Uani 1 1 d . . .
N9 N 0.20145(12) 0.7331(2) -0.04226(17) 0.0272(6) Uani 1 1 d . . .
C10 C 0.23318(17) 0.7972(3) -0.0905(2) 0.0340(7) Uani 1 1 d . . .
H10 H 0.2807 0.8001 -0.0863 0.041 Uiso 1 1 calc R . .
C11 C 0.18812(18) 0.8605(3) -0.1485(2) 0.0376(8) Uani 1 1 d . . .
H11 H 0.1988 0.9123 -0.1897 0.045 Uiso 1 1 calc R . .
C12 C 0.12565(17) 0.8320(3) -0.1333(2) 0.0307(7) Uani 1 1 d . . .
H12 H 0.0839 0.8601 -0.1624 0.037 Uiso 1 1 calc R . .
N13 N 0.11117(13) 0.4985(2) 0.13729(17) 0.0270(5) Uani 1 1 d . . .
N14 N 0.17881(13) 0.4856(2) 0.13871(18) 0.0299(6) Uani 1 1 d . . .
C15 C 0.19585(19) 0.4001(3) 0.1904(2) 0.0370(8) Uani 1 1 d . . .
H15 H 0.2402 0.3713 0.2040 0.044 Uiso 1 1 calc R . .
C16 C 0.1407(2) 0.3567(3) 0.2227(2) 0.0421(9) Uani 1 1 d . . .
H16 H 0.1403 0.2954 0.2608 0.051 Uiso 1 1 calc R . .
C17 C 0.08740(19) 0.4217(3) 0.1873(2) 0.0352(8) Uani 1 1 d . . .
H17 H 0.0422 0.4142 0.1962 0.042 Uiso 1 1 calc R . .
S18 S -0.10307(4) 0.71344(7) 0.02011(6) 0.0349(2) Uani 1 1 d . . .
C19 C -0.11972(16) 0.8469(3) -0.0345(2) 0.0342(7) Uani 1 1 d . . .
H19 H -0.1034 0.8442 -0.0908 0.041 Uiso 1 1 calc R . .
C20 C -0.0850(2) 0.9412(3) 0.0189(3) 0.0484(10) Uani 1 1 d . . .
H20A H -0.0949 1.0122 -0.0115 0.073 Uiso 1 1 calc R . .
H20B H -0.0363 0.9283 0.0290 0.073 Uiso 1 1 calc R . .
H20C H -0.1011 0.9442 0.0740 0.073 Uiso 1 1 calc R . .
C21 C -0.19599(19) 0.8607(4) -0.0502(3) 0.0537(11) Uani 1 1 d . . .
H21A H -0.2122 0.8600 0.0048 0.081 Uiso 1 1 calc R . .
H21B H -0.2167 0.7989 -0.0860 0.081 Uiso 1 1 calc R . .
H21C H -0.2080 0.9319 -0.0795 0.081 Uiso 1 1 calc R . .
N22 N 0.32481(12) 0.5802(2) 0.10780(16) 0.0231(5) Uani 1 1 d . . .
C23 C 0.36129(15) 0.5027(2) 0.07583(19) 0.0228(6) Uani 1 1 d . . .
C24 C 0.42723(15) 0.4800(3) 0.1084(2) 0.0271(6) Uani 1 1 d . . .
H24 H 0.4516 0.4245 0.0835 0.032 Uiso 1 1 calc R . .
C25 C 0.45725(15) 0.5422(3) 0.1799(2) 0.0278(7) Uani 1 1 d D A .
C26 C 0.42044(15) 0.6248(3) 0.2136(2) 0.0271(6) Uani 1 1 d . . .
H26 H 0.4398 0.6686 0.2616 0.032 Uiso 1 1 calc R . .
C27 C 0.35456(15) 0.6402(3) 0.17425(19) 0.0229(6) Uani 1 1 d . . .
N28 N 0.32448(12) 0.4472(2) 0.00437(16) 0.0250(5) Uani 1 1 d . . .
N29 N 0.25887(12) 0.4777(2) -0.02242(16) 0.0250(5) Uani 1 1 d . . .
C30 C 0.23779(17) 0.4157(3) -0.0909(2) 0.0303(7) Uani 1 1 d . . .
H30 H 0.1938 0.4189 -0.1237 0.036 Uiso 1 1 calc R . .
C31 C 0.28868(18) 0.3448(3) -0.1088(2) 0.0381(8) Uani 1 1 d . . .
H31 H 0.2859 0.2917 -0.1539 0.046 Uiso 1 1 calc R . .
C32 C 0.34343(18) 0.3679(3) -0.0476(2) 0.0363(8) Uani 1 1 d . . .
H32 H 0.3866 0.3344 -0.0426 0.044 Uiso 1 1 calc R . .
N33 N 0.31225(13) 0.7224(2) 0.19967(17) 0.0259(5) Uani 1 1 d . . .
N34 N 0.24781(13) 0.7300(2) 0.15580(17) 0.0287(6) Uani 1 1 d . . .
C35 C 0.22162(18) 0.8181(3) 0.1890(2) 0.0353(7) Uani 1 1 d . . .
H35 H 0.1770 0.8443 0.1712 0.042 Uiso 1 1 calc R . .
C36 C 0.26801(19) 0.8669(3) 0.2533(2) 0.0383(8) Uani 1 1 d . . .
H36 H 0.2612 0.9308 0.2865 0.046 Uiso 1 1 calc R . .
C37 C 0.32518(17) 0.8048(3) 0.2590(2) 0.0323(7) Uani 1 1 d . . .
H37 H 0.3662 0.8169 0.2972 0.039 Uiso 1 1 calc R . .
S38 S 0.53995(4) 0.50619(8) 0.22181(6) 0.0423(2) Uani 1 1 d D . .
C39A C 0.5657(4) 0.5974(7) 0.3132(5) 0.0282(19) Uiso 0.50 1 d PD A 1
H39A H 0.5285 0.6053 0.3472 0.034 Uiso 0.50 1 calc PR A 1
C40A C 0.5838(5) 0.7116(8) 0.2800(7) 0.050(2) Uiso 0.50 1 d PD A 1
H40A H 0.5438 0.7449 0.2454 0.074 Uiso 0.50 1 calc PR A 1
H40B H 0.6190 0.7025 0.2448 0.074 Uiso 0.50 1 calc PR A 1
H40C H 0.6001 0.7607 0.3287 0.074 Uiso 0.50 1 calc PR A 1
C41A C 0.6273(4) 0.5457(7) 0.3683(5) 0.0384(18) Uiso 0.50 1 d PD A 1
H41A H 0.6155 0.4724 0.3891 0.058 Uiso 0.50 1 calc PR A 1
H41B H 0.6429 0.5947 0.4172 0.058 Uiso 0.50 1 calc PR A 1
H41C H 0.6631 0.5369 0.3340 0.058 Uiso 0.50 1 calc PR A 1
C39B C 0.5687(4) 0.6221(7) 0.2967(5) 0.031(2) Uiso 0.50 1 d PD A 2
H39B H 0.5352 0.6326 0.3360 0.038 Uiso 0.50 1 calc PR A 2
C40B C 0.5762(5) 0.7292(7) 0.2524(6) 0.045(2) Uiso 0.50 1 d PD A 2
H40D H 0.5328 0.7515 0.2193 0.068 Uiso 0.50 1 calc PR A 2
H40E H 0.6090 0.7200 0.2136 0.068 Uiso 0.50 1 calc PR A 2
H40F H 0.5920 0.7871 0.2949 0.068 Uiso 0.50 1 calc PR A 2
C41B C 0.6341(5) 0.5783(8) 0.3486(6) 0.049(2) Uiso 0.50 1 d PD A 2
H41D H 0.6257 0.5065 0.3748 0.074 Uiso 0.50 1 calc PR A 2
H41E H 0.6512 0.6322 0.3937 0.074 Uiso 0.50 1 calc PR A 2
H41F H 0.6674 0.5679 0.3108 0.074 Uiso 0.50 1 calc PR A 2
B42A B 0.4404(6) 0.7635(11) 0.4776(8) 0.028(7) Uiso 0.50 1 d PD B 1
F43A F 0.4946(2) 0.8157(4) 0.5294(3) 0.0353(11) Uiso 0.50 1 d PD B 1
F44A F 0.3860(2) 0.8361(4) 0.4557(3) 0.0388(12) Uiso 0.50 1 d PD B 1
F45A F 0.4160(5) 0.6806(8) 0.5224(6) 0.094(3) Uiso 0.50 1 d PD B 1
F46A F 0.4642(3) 0.7273(5) 0.4050(3) 0.0515(12) Uiso 0.50 1 d PD B 1
B42B B 0.4373(8) 0.7677(12) 0.4759(10) 0.047(11) Uiso 0.50 1 d PD C 2
F43B F 0.5010(4) 0.8041(8) 0.5079(6) 0.094(3) Uiso 0.50 1 d PD C 2
F44B F 0.4016(3) 0.8617(5) 0.4434(3) 0.0490(14) Uiso 0.50 1 d PD C 2
F45B F 0.4127(4) 0.7067(6) 0.5391(5) 0.066(2) Uiso 0.50 1 d PD C 2
F46B F 0.4417(3) 0.6889(5) 0.4112(3) 0.0596(14) Uiso 0.50 1 d PD C 2
B47A B 0.0750(5) 0.9852(9) 0.2270(6) 0.033(3) Uiso 0.50 1 d PD D 1
F48A F 0.1391(2) 1.0353(5) 0.2241(3) 0.0380(13) Uiso 0.50 1 d PD D 1
F49A F 0.0211(3) 1.0601(5) 0.2043(4) 0.0447(16) Uiso 0.50 1 d PD D 1
F50A F 0.0703(3) 0.9389(5) 0.3040(3) 0.0440(15) Uiso 0.50 1 d PD D 1
F51A F 0.0663(3) 0.8978(5) 0.1742(3) 0.0469(14) Uiso 0.50 1 d PD D 1
B47B B 0.0801(5) 1.0089(9) 0.2292(6) 0.029(3) Uiso 0.50 1 d PD E 2
F48B F 0.1387(3) 1.0660(5) 0.2355(4) 0.0483(17) Uiso 0.50 1 d PD E 2
F49B F 0.0302(3) 1.0885(5) 0.2131(4) 0.0482(17) Uiso 0.50 1 d PD E 2
F50B F 0.0817(3) 0.9658(5) 0.3136(3) 0.0392(14) Uiso 0.50 1 d PD E 2
F51B F 0.0742(3) 0.9302(5) 0.1615(3) 0.0480(15) Uiso 0.50 1 d PD E 2
C52A C 0.5576(7) 0.5654(15) 0.5894(10) 0.054(5) Uiso 0.40 1 d PD F 1
H52A H 0.5564 0.6152 0.5400 0.082 Uiso 0.40 1 calc PR F 1
H52B H 0.5307 0.5977 0.6295 0.082 Uiso 0.40 1 calc PR F 1
H52C H 0.5391 0.4923 0.5698 0.082 Uiso 0.40 1 calc PR F 1
C53A C 0.6277(8) 0.5516(17) 0.6330(12) 0.041(5) Uiso 0.40 1 d PD F 1
N54A N 0.6793(5) 0.5287(10) 0.6719(8) 0.054(3) Uiso 0.40 1 d PD F 1
C52B C 0.5656(7) 0.5564(16) 0.5727(13) 0.047(4) Uiso 0.40 1 d PD G 2
H52D H 0.5558 0.6301 0.5464 0.071 Uiso 0.40 1 calc PR G 2
H52E H 0.5360 0.5431 0.6149 0.071 Uiso 0.40 1 calc PR G 2
H52F H 0.5580 0.4985 0.5283 0.071 Uiso 0.40 1 calc PR G 2
C53B C 0.6362(6) 0.5527(14) 0.6157(9) 0.044(4) Uiso 0.40 1 d PD G 2
N54B N 0.6890(6) 0.5614(12) 0.6495(9) 0.071(3) Uiso 0.40 1 d PD G 2
C52C C 0.5764(14) 0.569(3) 0.5511(15) 0.061(9) Uiso 0.20 1 d PD H 3
H52G H 0.5347 0.6103 0.5520 0.092 Uiso 0.20 1 calc PR H 3
H52H H 0.5656 0.4903 0.5365 0.092 Uiso 0.20 1 calc PR H 3
H52I H 0.6004 0.6013 0.5082 0.092 Uiso 0.20 1 calc PR H 3
C53C C 0.6192(15) 0.575(3) 0.6368(19) 0.059(11) Uiso 0.20 1 d PD H 3
N54C N 0.6671(10) 0.5736(19) 0.6894(12) 0.052(5) Uiso 0.20 1 d PD H 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 N2 2.129(2) . ?
Fe1 N9 2.175(3) . ?
Fe1 N14 2.208(3) . ?
Fe1 N22 2.121(2) . ?
Fe1 N29 2.175(3) . ?
Fe1 N34 2.172(3) . ?
N2 C3 1.335(4) . ?
N2 C7 1.336(4) . ?
C3 C4 1.383(4) . ?
C3 N8 1.406(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(4) . ?
C5 C6 1.402(5) . ?
C5 S18 1.746(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.368(4) . ?
C7 N13 1.410(4) . ?
N8 N9 1.371(3) . ?
N8 C12 1.358(4) . ?
N9 C10 1.320(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.370(4) . ?
N13 C17 1.352(4) . ?
N14 C15 1.318(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(5) . ?
C17 H17 0.9500 . ?
S18 C19 1.820(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.509(5) . ?
C19 C21 1.526(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.335(4) . ?
N22 C27 1.330(4) . ?
C23 C24 1.371(4) . ?
C23 N28 1.410(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(4) . ?
C25 C26 1.395(4) . ?
C25 S38 1.744(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(4) . ?
C27 N33 1.404(4) . ?
N28 N29 1.371(3) . ?
N28 C32 1.351(4) . ?
N29 C30 1.324(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.371(4) . ?
N33 C37 1.356(4) . ?
N34 C35 1.325(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.362(5) . ?
C37 H37 0.9500 . ?
S38 C39A 1.816(7) . ?
S38 C39B 1.852(7) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.528(11) . ?
C39A C41A 1.524(10) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.479(11) . ?
C39B C41B 1.527(10) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
B42A F43A 1.399(12) . ?
B42A F44A 1.397(13) . ?
B42A F45A 1.359(12) . ?
B42A F46A 1.386(12) . ?
B42B F43B 1.371(15) . ?
B42B F44B 1.386(14) . ?
B42B F45B 1.393(14) . ?
B42B F46B 1.405(15) . ?
B47A F48A 1.433(11) . ?
B47A F49A 1.407(10) . ?
B47A F50A 1.357(10) . ?
B47A F51A 1.330(11) . ?
B47B F48B 1.354(11) . ?
B47B F49B 1.378(10) . ?
B47B F50B 1.428(10) . ?
B47B F51B 1.416(10) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C53A 1.476(14) . ?
C53A N54A 1.150(13) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B C53B 1.473(13) . ?
C53B N54B 1.115(12) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C C53C 1.484(17) . ?
C53C N54C 1.164(16) . ?

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
N2 Fe1 N9 73.35(10) . . ?
N2 Fe1 N14 73.03(10) . . ?
N2 Fe1 N29 115.20(10) . . ?
N2 Fe1 N34 98.40(10) . . ?
N9 Fe1 N14 146.33(10) . . ?
N22 Fe1 N2 167.65(10) . . ?
N22 Fe1 N9 115.47(10) . . ?
N22 Fe1 N14 98.03(10) . . ?
N22 Fe1 N29 73.45(10) . . ?
N22 Fe1 N34 73.48(10) . . ?
N29 Fe1 N9 97.20(10) . . ?
N29 Fe1 N14 95.34(10) . . ?
N34 Fe1 N9 91.62(11) . . ?
N34 Fe1 N14 94.98(11) . . ?
N34 Fe1 N29 146.39(10) . . ?
C3 N2 Fe1 120.6(2) . . ?
C3 N2 C7 117.9(3) . . ?
C7 N2 Fe1 120.8(2) . . ?
N2 C3 C4 123.8(3) . . ?
N2 C3 N8 112.7(3) . . ?
C4 C3 N8 123.4(3) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.0(3) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 S18 125.0(2) . . ?
C6 C5 S18 115.1(2) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.6(3) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C6 123.8(3) . . ?
N2 C7 N13 113.1(3) . . ?
C6 C7 N13 123.1(3) . . ?
N9 N8 C3 117.8(2) . . ?
C12 N8 C3 130.6(3) . . ?
C12 N8 N9 111.3(3) . . ?
N8 N9 Fe1 114.69(19) . . ?
C10 N9 Fe1 140.4(2) . . ?
C10 N9 N8 104.8(3) . . ?
N9 C10 H10 124.2 . . ?
N9 C10 C11 111.6(3) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 H11 127.2 . . ?
C12 C11 C10 105.5(3) . . ?
C12 C11 H11 127.2 . . ?
N8 C12 C11 106.8(3) . . ?
N8 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
N14 N13 C7 118.2(3) . . ?
C17 N13 C7 130.3(3) . . ?
C17 N13 N14 111.3(3) . . ?
N13 N14 Fe1 114.05(19) . . ?
C15 N14 Fe1 141.3(3) . . ?
C15 N14 N13 104.7(3) . . ?
N14 C15 H15 124.1 . . ?
N14 C15 C16 111.9(3) . . ?
C16 C15 H15 124.1 . . ?
C15 C16 H16 127.5 . . ?
C17 C16 C15 105.0(3) . . ?
C17 C16 H16 127.5 . . ?
N13 C17 C16 107.1(3) . . ?
N13 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C5 S18 C19 105.42(16) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 110.9(3) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 111.9(3) . . ?
C21 C19 S18 105.8(3) . . ?
C21 C19 H19 109.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.2(2) . . ?
C27 N22 Fe1 120.8(2) . . ?
C27 N22 C23 118.0(3) . . ?
N22 C23 C24 123.8(3) . . ?
N22 C23 N28 112.4(3) . . ?
C24 C23 N28 123.8(3) . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.3(3) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 S38 115.6(2) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 S38 124.5(2) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.1(3) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 123.8(3) . . ?
N22 C27 N33 112.8(3) . . ?
C26 C27 N33 123.3(3) . . ?
N29 N28 C23 118.3(2) . . ?
C32 N28 C23 130.8(3) . . ?
C32 N28 N29 110.9(3) . . ?
N28 N29 Fe1 114.56(18) . . ?
C30 N29 Fe1 140.0(2) . . ?
C30 N29 N28 105.4(3) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 111.1(3) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 127.2 . . ?
C32 C31 C30 105.6(3) . . ?
C32 C31 H31 127.2 . . ?
N28 C32 C31 107.1(3) . . ?
N28 C32 H32 126.4 . . ?
C31 C32 H32 126.4 . . ?
N34 N33 C27 118.2(2) . . ?
C37 N33 C27 130.6(3) . . ?
C37 N33 N34 111.0(3) . . ?
N33 N34 Fe1 114.47(19) . . ?
C35 N34 Fe1 140.4(2) . . ?
C35 N34 N33 105.0(3) . . ?
N34 C35 H35 124.5 . . ?
N34 C35 C36 111.1(3) . . ?
C36 C35 H35 124.5 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.2(3) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 C36 106.7(3) . . ?
N33 C37 H37 126.7 . . ?
C36 C37 H37 126.7 . . ?
C25 S38 C39A 106.4(3) . . ?
C25 S38 C39B 103.6(3) . . ?
S38 C39A H39A 110.1 . . ?
C40A C39A S38 108.4(6) . . ?
C40A C39A H39A 110.1 . . ?
C41A C39A S38 108.0(5) . . ?
C41A C39A H39A 110.1 . . ?
C41A C39A C40A 109.9(7) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38 C39B H39B 108.7 . . ?
C40B C39B S38 113.0(6) . . ?
C40B C39B H39B 108.7 . . ?
C40B C39B C41B 113.8(7) . . ?
C41B C39B S38 103.7(6) . . ?
C41B C39B H39B 108.7 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F44A B42A F43A 111.9(9) . . ?
F45A B42A F43A 109.7(9) . . ?
F45A B42A F44A 104.1(9) . . ?
F45A B42A F46A 114.2(10) . . ?
F46A B42A F43A 106.2(9) . . ?
F46A B42A F44A 110.8(9) . . ?
F43B B42B F44B 106.0(11) . . ?
F43B B42B F45B 109.0(11) . . ?
F43B B42B F46B 108.1(11) . . ?
F44B B42B F45B 117.7(12) . . ?
F44B B42B F46B 111.5(11) . . ?
F45B B42B F46B 104.2(10) . . ?
F49A B47A F48A 112.9(8) . . ?
F50A B47A F48A 113.4(7) . . ?
F50A B47A F49A 108.8(7) . . ?
F51A B47A F48A 109.5(7) . . ?
F51A B47A F49A 109.0(7) . . ?
F51A B47A F50A 102.8(8) . . ?
F48B B47B F49B 105.5(8) . . ?
F48B B47B F50B 103.3(7) . . ?
F48B B47B F51B 110.6(7) . . ?
F49B B47B F50B 108.9(7) . . ?
F49B B47B F51B 110.7(7) . . ?
F51B B47B F50B 117.0(8) . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C53A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N54A C53A C52A 171(2) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B C52B H52D 109.5 . . ?
C53B C52B H52E 109.5 . . ?
C53B C52B H52F 109.5 . . ?
N54B C53B C52B 172.8(19) . . ?
C53C C52C H52G 109.5 . . ?
C53C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C53C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N54C C53C C52C 160(4) . . ?

####################################################################### 
# 
# 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_acn130b
_database_code_depnum_ccdc_archive 'CCDC 1976591'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.6366(2)
_cell_length_b                   12.2391(2)
_cell_length_c                   15.8323(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.662(1)
_cell_angle_gamma                90.00
_cell_volume                     3739.35(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7502
_cell_measurement_temperature    130(2)
_cell_measurement_theta_min      4.57
_cell_measurement_theta_max      73.51
_exptl_absorpt_coefficient_mu    4.988
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15046
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.77
_diffrn_reflns_theta_min         4.28
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6181
_reflns_number_total             7193
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7193
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0581P)²+3.5562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the two BF₄⁻ ions is disordered over two sites, whose occupancy
 ratio refined to 0.48:0.52. These were therefore modelled as equally 
 occupied, using the refined restraints B---F = 1.38(2) and F...F = 
 2.25(2) Å. All fully occupied non-H atoms were refined anisotropically, 
 and H atoms were placed in calculated positions and refined using a riding 
 model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38566 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38566 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.262783 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.262783 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5)
 F43B(0.5) F44B(0.5) F45B(0.5) F46B(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.224210(19) 0.62053(3) 0.06737(2) 0.01731(11) Uani 1 1 d . . .
N2 N 0.12658(11) 0.63993(18) 0.03748(14) 0.0198(4) Uani 1 1 d . . .
C3 C 0.09921(13) 0.7159(2) -0.01916(16) 0.0191(5) Uani 1 1 d . . .
C4 C 0.02994(13) 0.7430(2) -0.03551(17) 0.0217(5) Uani 1 1 d . . .
H4 H 0.0119 0.7965 -0.0771 0.026 Uiso 1 1 calc R . .
C5 C -0.01285(13) 0.6875(2) 0.01241(17) 0.0226(5) Uani 1 1 d . . .
C6 C 0.01549(13) 0.6074(2) 0.07279(18) 0.0235(5) Uani 1 1 d . . .
H6 H -0.0127 0.5690 0.1056 0.028 Uiso 1 1 calc R . .
C7 C 0.08479(13) 0.5870(2) 0.08243(16) 0.0204(5) Uani 1 1 d . . .
N8 N 0.15155(11) 0.76575(18) -0.05536(14) 0.0201(4) Uani 1 1 d . . .
N9 N 0.21902(10) 0.73726(18) -0.02041(14) 0.0196(4) Uani 1 1 d . . .
C10 C 0.25773(14) 0.8021(2) -0.05880(18) 0.0253(6) Uani 1 1 d . . .
H10 H 0.3070 0.8016 -0.0477 0.030 Uiso 1 1 calc R . .
C11 C 0.21703(15) 0.8717(2) -0.1180(2) 0.0304(6) Uani 1 1 d . . .
H11 H 0.2330 0.9254 -0.1531 0.037 Uiso 1 1 calc R . .
C12 C 0.14968(14) 0.8465(2) -0.11492(18) 0.0245(5) Uani 1 1 d . . .
H12 H 0.1094 0.8790 -0.1479 0.029 Uiso 1 1 calc R . .
N13 N 0.12311(11) 0.51333(19) 0.14042(14) 0.0228(5) Uani 1 1 d . . .
N14 N 0.19341(11) 0.51049(18) 0.14302(14) 0.0217(4) Uani 1 1 d . . .
C15 C 0.21690(14) 0.4325(2) 0.19869(18) 0.0271(6) Uani 1 1 d . . .
H15 H 0.2642 0.4116 0.2138 0.033 Uiso 1 1 calc R . .
C16 C 0.16252(16) 0.3846(3) 0.2325(2) 0.0331(7) Uani 1 1 d . . .
H16 H 0.1661 0.3275 0.2737 0.040 Uiso 1 1 calc R . .
C17 C 0.10368(15) 0.4372(2) 0.19390(18) 0.0287(6) Uani 1 1 d . . .
H17 H 0.0579 0.4233 0.2027 0.034 Uiso 1 1 calc R . .
S18 S -0.10179(3) 0.70821(6) 0.00320(5) 0.02860(16) Uani 1 1 d . . .
C19 C -0.11925(14) 0.8388(2) -0.0516(2) 0.0289(6) Uani 1 1 d . . .
H19 H -0.0993 0.8385 -0.1053 0.035 Uiso 1 1 calc R . .
C20 C -0.08781(18) 0.9322(3) 0.0059(2) 0.0416(8) Uani 1 1 d . . .
H20A H -0.0962 1.0013 -0.0256 0.062 Uiso 1 1 calc R . .
H20B H -0.0378 0.9206 0.0232 0.062 Uiso 1 1 calc R . .
H20C H -0.1091 0.9349 0.0571 0.062 Uiso 1 1 calc R . .
C21 C -0.19771(16) 0.8485(3) -0.0750(3) 0.0443(8) Uani 1 1 d . . .
H21A H -0.2175 0.8458 -0.0226 0.066 Uiso 1 1 calc R . .
H21B H -0.2162 0.7879 -0.1129 0.066 Uiso 1 1 calc R . .
H21C H -0.2100 0.9180 -0.1046 0.066 Uiso 1 1 calc R . .
N22 N 0.32037(11) 0.59885(18) 0.10873(13) 0.0193(4) Uani 1 1 d . . .
C23 C 0.35466(13) 0.5205(2) 0.07507(16) 0.0200(5) Uani 1 1 d . . .
C24 C 0.42227(13) 0.4932(2) 0.10825(17) 0.0233(5) Uani 1 1 d . . .
H24 H 0.4457 0.4379 0.0827 0.028 Uiso 1 1 calc R . .
C25 C 0.45536(13) 0.5501(2) 0.18124(17) 0.0248(6) Uani 1 1 d . . .
C26 C 0.41996(14) 0.6320(2) 0.21759(17) 0.0245(6) Uani 1 1 d . . .
H26 H 0.4414 0.6716 0.2670 0.029 Uiso 1 1 calc R . .
C27 C 0.35245(13) 0.6523(2) 0.17811(16) 0.0206(5) Uani 1 1 d . . .
N28 N 0.31186(11) 0.47213(18) 0.00437(14) 0.0209(4) Uani 1 1 d . . .
N29 N 0.24402(11) 0.50816(18) -0.01389(13) 0.0194(4) Uani 1 1 d . . .
C30 C 0.21517(13) 0.4532(2) -0.08342(16) 0.0216(5) Uani 1 1 d . . .
H30 H 0.1683 0.4610 -0.1114 0.026 Uiso 1 1 calc R . .
C31 C 0.26280(15) 0.3820(2) -0.11036(18) 0.0267(6) Uani 1 1 d . . .
H31 H 0.2544 0.3338 -0.1582 0.032 Uiso 1 1 calc R . .
C32 C 0.32407(14) 0.3960(2) -0.05368(17) 0.0250(6) Uani 1 1 d . . .
H32 H 0.3667 0.3597 -0.0548 0.030 Uiso 1 1 calc R . .
N33 N 0.30774(11) 0.72909(18) 0.20482(14) 0.0214(5) Uani 1 1 d . . .
N34 N 0.24018(11) 0.72946(18) 0.16021(14) 0.0213(4) Uani 1 1 d . . .
C35 C 0.20941(14) 0.8108(2) 0.19362(18) 0.0257(6) Uani 1 1 d . . .
H35 H 0.1622 0.8311 0.1758 0.031 Uiso 1 1 calc R . .
C36 C 0.25611(16) 0.8629(2) 0.25903(19) 0.0313(6) Uani 1 1 d . . .
H36 H 0.2467 0.9236 0.2924 0.038 Uiso 1 1 calc R . .
C37 C 0.31766(15) 0.8092(2) 0.26519(18) 0.0271(6) Uani 1 1 d . . .
H37 H 0.3594 0.8248 0.3042 0.032 Uiso 1 1 calc R . .
S38 S 0.54000(4) 0.50817(7) 0.22342(5) 0.0370(2) Uani 1 1 d . . .
C39 C 0.57015(15) 0.5975(3) 0.3149(2) 0.0332(7) Uani 1 1 d . . .
H39 H 0.5318 0.6084 0.3477 0.040 Uiso 1 1 calc R . .
C40 C 0.5925(2) 0.7081(3) 0.2855(3) 0.0583(11) Uani 1 1 d . . .
H40A H 0.6084 0.7545 0.3357 0.087 Uiso 1 1 calc R . .
H40B H 0.5532 0.7432 0.2482 0.087 Uiso 1 1 calc R . .
H40C H 0.6303 0.6980 0.2536 0.087 Uiso 1 1 calc R . .
C41 C 0.62964(17) 0.5362(4) 0.3714(2) 0.0479(9) Uani 1 1 d . . .
H41A H 0.6662 0.5216 0.3384 0.072 Uiso 1 1 calc R . .
H41B H 0.6124 0.4669 0.3903 0.072 Uiso 1 1 calc R . .
H41C H 0.6484 0.5809 0.4217 0.072 Uiso 1 1 calc R . .
B42A B 0.4531(6) 0.7710(10) 0.4758(7) 0.025(5) Uiso 0.50 1 d PD A 1
F43A F 0.5242(2) 0.7815(4) 0.4905(3) 0.0469(10) Uiso 0.50 1 d PD A 1
F44A F 0.4083(3) 0.8612(4) 0.4479(3) 0.0362(13) Uiso 0.50 1 d PD A 1
F45A F 0.4277(2) 0.7403(4) 0.5492(3) 0.0339(11) Uiso 0.50 1 d PD A 1
F46A F 0.4356(2) 0.6891(3) 0.4141(2) 0.0352(8) Uiso 0.50 1 d PD A 1
B42B B 0.4524(6) 0.7812(10) 0.4778(8) 0.032(6) Uiso 0.50 1 d PD B 2
F43B F 0.51628(19) 0.8155(3) 0.5229(2) 0.0343(8) Uiso 0.50 1 d PD B 2
F44B F 0.4242(3) 0.8741(4) 0.4413(3) 0.0353(13) Uiso 0.50 1 d PD B 2
F45B F 0.4212(3) 0.7181(5) 0.5322(4) 0.0559(18) Uiso 0.50 1 d PD B 2
F46B F 0.4635(3) 0.7155(4) 0.4102(3) 0.0561(12) Uiso 0.50 1 d PD B 2
B47 B 0.06348(17) 0.9906(4) 0.2266(2) 0.0366(8) Uani 1 1 d . . .
F48 F 0.12692(10) 1.0398(2) 0.22945(14) 0.0611(7) Uani 1 1 d . . .
F49 F 0.00922(10) 1.06426(18) 0.20270(14) 0.0481(5) Uani 1 1 d . . .
F50 F 0.06112(9) 0.94996(16) 0.30849(11) 0.0375(4) Uani 1 1 d . . .
F51 F 0.05657(12) 0.9047(2) 0.16862(14) 0.0684(8) Uani 1 1 d . . .
C52 C 0.5613(2) 0.5615(4) 0.5862(3) 0.0666(13) Uani 1 1 d . . .
H52A H 0.5612 0.4814 0.5857 0.100 Uiso 1 1 calc R . .
H52B H 0.5410 0.5887 0.5288 0.100 Uiso 1 1 calc R . .
H52C H 0.5339 0.5878 0.6279 0.100 Uiso 1 1 calc R . .
C53 C 0.6315(2) 0.6005(3) 0.6099(2) 0.0431(8) Uani 1 1 d . . .
N54 N 0.68724(19) 0.6291(3) 0.6269(3) 0.0663(11) 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 N2 1.903(2) . ?
Fe1 N9 1.983(2) . ?
Fe1 N14 1.970(2) . ?
Fe1 N22 1.899(2) . ?
Fe1 N29 1.971(2) . ?
Fe1 N34 1.966(2) . ?
N2 C3 1.333(3) . ?
N2 C7 1.347(3) . ?
C3 C4 1.377(3) . ?
C3 N8 1.405(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(4) . ?
C5 C6 1.410(4) . ?
C5 S18 1.744(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.364(4) . ?
C7 N13 1.403(3) . ?
N8 N9 1.383(3) . ?
N8 C12 1.362(3) . ?
N9 C10 1.322(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(4) . ?
C12 H12 0.9500 . ?
N13 N14 1.374(3) . ?
N13 C17 1.360(4) . ?
N14 C15 1.323(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.364(4) . ?
C17 H17 0.9500 . ?
S18 C19 1.821(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.519(4) . ?
C19 C21 1.521(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.338(3) . ?
N22 C27 1.333(3) . ?
C23 C24 1.375(3) . ?
C23 N28 1.400(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.402(4) . ?
C25 C26 1.402(4) . ?
C25 S38 1.750(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(4) . ?
C27 N33 1.403(3) . ?
N28 N29 1.382(3) . ?
N28 C32 1.361(3) . ?
N29 C30 1.325(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(4) . ?
C32 H32 0.9500 . ?
N33 N34 1.383(3) . ?
N33 C37 1.358(3) . ?
N34 C35 1.325(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.403(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.363(4) . ?
C37 H37 0.9500 . ?
S38 C39 1.823(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.523(5) . ?
C39 C41 1.530(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.377(11) . ?
B42A F44A 1.429(12) . ?
B42A F45A 1.399(11) . ?
B42A F46A 1.399(12) . ?
B42B F43B 1.387(12) . ?
B42B F44B 1.347(12) . ?
B42B F45B 1.382(12) . ?
B42B F46B 1.388(13) . ?
B47 F48 1.377(4) . ?
B47 F49 1.393(4) . ?
B47 F50 1.397(4) . ?
B47 F51 1.386(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.443(5) . ?
C53 N54 1.132(5) . ?

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
N2 Fe1 N9 79.45(9) . . ?
N2 Fe1 N14 80.09(9) . . ?
N2 Fe1 N29 103.67(9) . . ?
N2 Fe1 N34 96.62(9) . . ?
N14 Fe1 N9 159.54(9) . . ?
N14 Fe1 N29 92.28(9) . . ?
N22 Fe1 N2 174.24(9) . . ?
N22 Fe1 N9 105.14(9) . . ?
N22 Fe1 N14 95.30(9) . . ?
N22 Fe1 N29 79.85(9) . . ?
N22 Fe1 N34 79.99(9) . . ?
N29 Fe1 N9 92.06(9) . . ?
N34 Fe1 N9 90.90(9) . . ?
N34 Fe1 N14 91.92(9) . . ?
N34 Fe1 N29 159.70(9) . . ?
C3 N2 Fe1 121.09(18) . . ?
C3 N2 C7 118.7(2) . . ?
C7 N2 Fe1 119.53(17) . . ?
N2 C3 C4 123.7(2) . . ?
N2 C3 N8 110.1(2) . . ?
C4 C3 N8 126.1(2) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.8(2) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 S18 125.0(2) . . ?
C6 C5 S18 114.9(2) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.6(2) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C6 123.1(2) . . ?
N2 C7 N13 110.5(2) . . ?
C6 C7 N13 126.4(2) . . ?
N9 N8 C3 116.5(2) . . ?
C12 N8 C3 132.0(2) . . ?
C12 N8 N9 111.2(2) . . ?
N8 N9 Fe1 112.55(16) . . ?
C10 N9 Fe1 142.69(18) . . ?
C10 N9 N8 104.8(2) . . ?
N9 C10 H10 124.2 . . ?
N9 C10 C11 111.5(2) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 105.9(2) . . ?
C12 C11 H11 127.0 . . ?
N8 C12 C11 106.6(2) . . ?
N8 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 116.8(2) . . ?
C17 N13 C7 132.0(2) . . ?
C17 N13 N14 111.1(2) . . ?
N13 N14 Fe1 112.60(16) . . ?
C15 N14 Fe1 142.2(2) . . ?
C15 N14 N13 105.2(2) . . ?
N14 C15 H15 124.5 . . ?
N14 C15 C16 111.0(2) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.8(3) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 106.8(3) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.34(13) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 110.8(2) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 111.6(3) . . ?
C21 C19 S18 106.1(2) . . ?
C21 C19 H19 109.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.29(17) . . ?
C27 N22 Fe1 120.25(18) . . ?
C27 N22 C23 119.0(2) . . ?
N22 C23 C24 122.9(2) . . ?
N22 C23 N28 110.5(2) . . ?
C24 C23 N28 126.7(2) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.5(2) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 S38 115.6(2) . . ?
C26 C25 S38 124.1(2) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.8(2) . . ?
C27 C26 H26 121.6 . . ?
N22 C27 C26 123.6(2) . . ?
N22 C27 N33 110.5(2) . . ?
C26 C27 N33 125.9(2) . . ?
N29 N28 C23 116.4(2) . . ?
C32 N28 C23 132.4(2) . . ?
C32 N28 N29 111.1(2) . . ?
N28 N29 Fe1 112.65(15) . . ?
C30 N29 Fe1 142.32(18) . . ?
C30 N29 N28 105.0(2) . . ?
N29 C30 H30 124.4 . . ?
N29 C30 C31 111.2(2) . . ?
C31 C30 H30 124.4 . . ?
C30 C31 H31 127.0 . . ?
C32 C31 C30 106.1(2) . . ?
C32 C31 H31 127.0 . . ?
N28 C32 C31 106.5(2) . . ?
N28 C32 H32 126.7 . . ?
C31 C32 H32 126.7 . . ?
N34 N33 C27 116.3(2) . . ?
C37 N33 C27 132.8(2) . . ?
C37 N33 N34 110.9(2) . . ?
N33 N34 Fe1 112.63(16) . . ?
C35 N34 Fe1 141.89(19) . . ?
C35 N34 N33 105.3(2) . . ?
N34 C35 H35 124.7 . . ?
N34 C35 C36 110.6(2) . . ?
C36 C35 H35 124.7 . . ?
C35 C36 H36 126.8 . . ?
C37 C36 C35 106.5(2) . . ?
C37 C36 H36 126.8 . . ?
N33 C37 C36 106.7(2) . . ?
N33 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39 105.84(14) . . ?
S38 C39 H39 109.1 . . ?
C40 C39 S38 111.1(3) . . ?
C40 C39 H39 109.1 . . ?
C40 C39 C41 112.5(3) . . ?
C41 C39 S38 105.7(2) . . ?
C41 C39 H39 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F43A B42A F44A 121.8(9) . . ?
F43A B42A F45A 113.1(8) . . ?
F43A B42A F46A 107.1(8) . . ?
F45A B42A F44A 99.8(7) . . ?
F45A B42A F46A 107.9(8) . . ?
F46A B42A F44A 106.3(7) . . ?
F43B B42B F46B 108.4(9) . . ?
F44B B42B F43B 103.1(9) . . ?
F44B B42B F45B 122.9(10) . . ?
F44B B42B F46B 105.6(8) . . ?
F45B B42B F43B 108.2(9) . . ?
F45B B42B F46B 107.9(9) . . ?
F48 B47 F49 111.6(3) . . ?
F48 B47 F50 108.1(2) . . ?
F48 B47 F51 109.3(3) . . ?
F49 B47 F50 109.1(3) . . ?
F51 B47 F49 109.5(3) . . ?
F51 B47 F50 109.2(3) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N54 C53 C52 178.1(5) . . ?

####################################################################### 
# 
# 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_acn140b
_database_code_depnum_ccdc_archive 'CCDC 1976590'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.6387(2)
_cell_length_b                   12.2380(1)
_cell_length_c                   15.8419(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.684(1)
_cell_angle_gamma                90.00
_cell_volume                     3741.41(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7404
_cell_measurement_temperature    140(2)
_cell_measurement_theta_min      4.57
_cell_measurement_theta_max      73.50
_exptl_absorpt_coefficient_mu    4.985
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15080
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.78
_diffrn_reflns_theta_min         4.28
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6149
_reflns_number_total             7200
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'

_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0553P)²+3.5222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1161
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the two BF₄⁻ ions is disordered over two sites, whose occupancy
 ratio refined to 0.48:0.52. These were therefore modelled as equally 
 occupied, using the refined restraints B---F = 1.39(2) and F...F = 
 2.27(2) Å. All fully occupied non-H atoms were refined anisotropically, 
 and H atoms were placed in calculated positions and refined using a riding 
 model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.385 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.385 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.261705 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.261705 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5)
 F43B(0.5) F44B(0.5) F45B(0.5) F46B(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.224204(19) 0.62058(3) 0.06743(2) 0.01782(11) Uani 1 1 d . . .
N2 N 0.12665(11) 0.63988(18) 0.03750(14) 0.0205(4) Uani 1 1 d . . .
C3 C 0.09924(13) 0.7158(2) -0.01918(16) 0.0199(5) Uani 1 1 d . . .
C4 C 0.03005(13) 0.7427(2) -0.03548(17) 0.0223(5) Uani 1 1 d . . .
H4 H 0.0120 0.7961 -0.0772 0.027 Uiso 1 1 calc R . .
C5 C -0.01269(13) 0.6874(2) 0.01253(17) 0.0235(5) Uani 1 1 d . . .
C6 C 0.01565(14) 0.6074(2) 0.07263(18) 0.0249(5) Uani 1 1 d . . .
H6 H -0.0126 0.5688 0.1053 0.030 Uiso 1 1 calc R . .
C7 C 0.08485(13) 0.5870(2) 0.08249(16) 0.0215(5) Uani 1 1 d . . .
N8 N 0.15142(10) 0.76582(18) -0.05539(14) 0.0209(4) Uani 1 1 d . . .
N9 N 0.21904(10) 0.73746(18) -0.02034(14) 0.0201(4) Uani 1 1 d . . .
C10 C 0.25780(14) 0.8020(2) -0.05891(18) 0.0260(6) Uani 1 1 d . . .
H10 H 0.3070 0.8015 -0.0479 0.031 Uiso 1 1 calc R . .
C11 C 0.21697(15) 0.8713(2) -0.11803(19) 0.0307(6) Uani 1 1 d . . .
H11 H 0.2328 0.9248 -0.1533 0.037 Uiso 1 1 calc R . .
C12 C 0.14961(14) 0.8462(2) -0.11480(17) 0.0258(6) Uani 1 1 d . . .
H12 H 0.1094 0.8788 -0.1477 0.031 Uiso 1 1 calc R . .
N13 N 0.12313(11) 0.51323(18) 0.14039(14) 0.0233(5) Uani 1 1 d . . .
N14 N 0.19334(11) 0.51045(18) 0.14314(14) 0.0227(5) Uani 1 1 d . . .
C15 C 0.21684(15) 0.4328(2) 0.19877(18) 0.0287(6) Uani 1 1 d . . .
H15 H 0.2641 0.4121 0.2141 0.034 Uiso 1 1 calc R . .
C16 C 0.16247(16) 0.3846(3) 0.2325(2) 0.0335(7) Uani 1 1 d . . .
H16 H 0.1660 0.3275 0.2736 0.040 Uiso 1 1 calc R . .
C17 C 0.10375(15) 0.4372(2) 0.19374(18) 0.0298(6) Uani 1 1 d . . .
H17 H 0.0580 0.4232 0.2024 0.036 Uiso 1 1 calc R . .
S18 S -0.10174(3) 0.70820(6) 0.00312(5) 0.02962(16) Uani 1 1 d . . .
C19 C -0.11921(14) 0.8392(2) -0.0512(2) 0.0300(6) Uani 1 1 d . . .
H19 H -0.0991 0.8392 -0.1048 0.036 Uiso 1 1 calc R . .
C20 C -0.08780(17) 0.9321(3) 0.0064(2) 0.0435(8) Uani 1 1 d . . .
H20A H -0.0963 1.0014 -0.0248 0.065 Uiso 1 1 calc R . .
H20B H -0.0378 0.9205 0.0235 0.065 Uiso 1 1 calc R . .
H20C H -0.1091 0.9346 0.0576 0.065 Uiso 1 1 calc R . .
C21 C -0.19771(15) 0.8484(3) -0.0750(3) 0.0445(8) Uani 1 1 d . . .
H21A H -0.2175 0.8478 -0.0226 0.067 Uiso 1 1 calc R . .
H21B H -0.2160 0.7865 -0.1115 0.067 Uiso 1 1 calc R . .
H21C H -0.2101 0.9168 -0.1062 0.067 Uiso 1 1 calc R . .
N22 N 0.32043(10) 0.59886(17) 0.10870(13) 0.0197(4) Uani 1 1 d . . .
C23 C 0.35480(13) 0.5205(2) 0.07510(16) 0.0209(5) Uani 1 1 d . . .
C24 C 0.42232(13) 0.4933(2) 0.10837(16) 0.0234(5) Uani 1 1 d . . .
H24 H 0.4457 0.4378 0.0830 0.028 Uiso 1 1 calc R . .
C25 C 0.45539(13) 0.5506(2) 0.18133(17) 0.0253(6) Uani 1 1 d . . .
C26 C 0.42007(13) 0.6324(2) 0.21752(17) 0.0248(6) Uani 1 1 d . . .
H26 H 0.4416 0.6721 0.2669 0.030 Uiso 1 1 calc R . .
C27 C 0.35252(13) 0.6527(2) 0.17810(16) 0.0207(5) Uani 1 1 d . . .
N28 N 0.31196(11) 0.47215(18) 0.00450(14) 0.0215(4) Uani 1 1 d . . .
N29 N 0.24409(10) 0.50809(18) -0.01373(13) 0.0200(4) Uani 1 1 d . . .
C30 C 0.21528(13) 0.4532(2) -0.08310(16) 0.0226(5) Uani 1 1 d . . .
H30 H 0.1684 0.4612 -0.1111 0.027 Uiso 1 1 calc R . .
C31 C 0.26285(14) 0.3819(2) -0.11003(18) 0.0273(6) Uani 1 1 d . . .
H31 H 0.2544 0.3335 -0.1577 0.033 Uiso 1 1 calc R . .
C32 C 0.32419(14) 0.3962(2) -0.05346(17) 0.0259(6) Uani 1 1 d . . .
H32 H 0.3668 0.3602 -0.0546 0.031 Uiso 1 1 calc R . .
N33 N 0.30771(11) 0.72924(18) 0.20487(14) 0.0225(5) Uani 1 1 d . . .
N34 N 0.24028(11) 0.72966(18) 0.16004(14) 0.0218(4) Uani 1 1 d . . .
C35 C 0.20929(14) 0.8107(2) 0.19356(18) 0.0271(6) Uani 1 1 d . . .
H35 H 0.1621 0.8307 0.1759 0.033 Uiso 1 1 calc R . .
C36 C 0.25615(16) 0.8630(2) 0.25893(19) 0.0322(6) Uani 1 1 d . . .
H36 H 0.2468 0.9237 0.2923 0.039 Uiso 1 1 calc R . .
C37 C 0.31747(15) 0.8094(2) 0.26489(17) 0.0270(6) Uani 1 1 d . . .
H37 H 0.3593 0.8252 0.3038 0.032 Uiso 1 1 calc R . .
S38 S 0.54002(4) 0.50866(7) 0.22336(5) 0.0380(2) Uani 1 1 d . . .
C39 C 0.57025(15) 0.5980(3) 0.3147(2) 0.0344(7) Uani 1 1 d . . .
H39 H 0.5319 0.6089 0.3475 0.041 Uiso 1 1 calc R . .
C40 C 0.5924(2) 0.7080(3) 0.2857(3) 0.0603(11) Uani 1 1 d . . .
H40A H 0.6079 0.7544 0.3360 0.090 Uiso 1 1 calc R . .
H40B H 0.5531 0.7428 0.2481 0.090 Uiso 1 1 calc R . .
H40C H 0.6304 0.6980 0.2542 0.090 Uiso 1 1 calc R . .
C41 C 0.62945(17) 0.5360(4) 0.3712(2) 0.0505(10) Uani 1 1 d . . .
H41A H 0.6662 0.5217 0.3384 0.076 Uiso 1 1 calc R . .
H41B H 0.6120 0.4665 0.3894 0.076 Uiso 1 1 calc R . .
H41C H 0.6481 0.5801 0.4218 0.076 Uiso 1 1 calc R . .
B42A B 0.4527(6) 0.7708(10) 0.4756(7) 0.026(6) Uiso 0.50 1 d PD A 1
F43A F 0.5243(2) 0.7812(4) 0.4903(3) 0.0480(10) Uiso 0.50 1 d PD A 1
F44A F 0.4083(3) 0.8615(4) 0.4479(3) 0.0365(13) Uiso 0.50 1 d PD A 1
F45A F 0.4276(2) 0.7402(4) 0.5488(3) 0.0355(12) Uiso 0.50 1 d PD A 1
F46A F 0.4351(2) 0.6893(3) 0.4139(2) 0.0362(8) Uiso 0.50 1 d PD A 1
B42B B 0.4527(6) 0.7811(10) 0.4775(8) 0.033(6) Uiso 0.50 1 d PD B 2
F43B F 0.51627(19) 0.8155(3) 0.5226(2) 0.0355(8) Uiso 0.50 1 d PD B 2
F44B F 0.4245(3) 0.8739(4) 0.4413(3) 0.0372(13) Uiso 0.50 1 d PD B 2
F45B F 0.4213(3) 0.7183(5) 0.5320(4) 0.0581(18) Uiso 0.50 1 d PD B 2
F46B F 0.4634(3) 0.7156(4) 0.4099(3) 0.0581(12) Uiso 0.50 1 d PD B 2
B47 B 0.06359(17) 0.9914(4) 0.2267(2) 0.0380(8) Uani 1 1 d . . .
F48 F 0.12689(10) 1.0408(2) 0.22989(14) 0.0641(7) Uani 1 1 d . . .
F49 F 0.00923(10) 1.06469(18) 0.20288(14) 0.0499(5) Uani 1 1 d . . .
F50 F 0.06119(9) 0.95029(16) 0.30850(11) 0.0386(4) Uani 1 1 d . . .
F51 F 0.05687(12) 0.9058(2) 0.16889(14) 0.0726(8) Uani 1 1 d . . .
C52 C 0.5613(2) 0.5618(4) 0.5864(3) 0.0701(13) Uani 1 1 d . . .
H52A H 0.5611 0.4817 0.5843 0.105 Uiso 1 1 calc R . .
H52B H 0.5405 0.5907 0.5297 0.105 Uiso 1 1 calc R . .
H52C H 0.5343 0.5865 0.6290 0.105 Uiso 1 1 calc R . .
C53 C 0.6316(2) 0.6005(3) 0.6100(2) 0.0439(8) Uani 1 1 d . . .
N54 N 0.68721(19) 0.6288(3) 0.6268(3) 0.0682(11) 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 N2 1.901(2) . ?
Fe1 N9 1.984(2) . ?
Fe1 N14 1.973(2) . ?
Fe1 N22 1.900(2) . ?
Fe1 N29 1.972(2) . ?
Fe1 N34 1.965(2) . ?
N2 C3 1.334(3) . ?
N2 C7 1.349(3) . ?
C3 C4 1.375(3) . ?
C3 N8 1.405(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(4) . ?
C5 C6 1.407(4) . ?
C5 S18 1.746(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.362(4) . ?
C7 N13 1.402(3) . ?
N8 N9 1.385(3) . ?
N8 C12 1.358(3) . ?
N9 C10 1.323(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(4) . ?
C12 H12 0.9500 . ?
N13 N14 1.372(3) . ?
N13 C17 1.358(3) . ?
N14 C15 1.320(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(4) . ?
C17 H17 0.9500 . ?
S18 C19 1.822(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.516(4) . ?
C19 C21 1.522(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.339(3) . ?
N22 C27 1.335(3) . ?
C23 C24 1.374(3) . ?
C23 N28 1.400(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(4) . ?
C25 C26 1.400(4) . ?
C25 S38 1.749(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(3) . ?
C27 N33 1.404(3) . ?
N28 N29 1.382(3) . ?
N28 C32 1.358(3) . ?
N29 C30 1.322(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(4) . ?
C32 H32 0.9500 . ?
N33 N34 1.382(3) . ?
N33 C37 1.355(3) . ?
N34 C35 1.326(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.405(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.359(4) . ?
C37 H37 0.9500 . ?
S38 C39 1.823(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.512(5) . ?
C39 C41 1.530(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.387(11) . ?
B42A F44A 1.430(12) . ?
B42A F45A 1.392(11) . ?
B42A F46A 1.395(12) . ?
B42B F43B 1.383(12) . ?
B42B F44B 1.345(12) . ?
B42B F45B 1.383(12) . ?
B42B F46B 1.385(13) . ?
B47 F48 1.375(4) . ?
B47 F49 1.392(4) . ?
B47 F50 1.399(4) . ?
B47 F51 1.381(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.443(5) . ?
C53 N54 1.129(5) . ?

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
N2 Fe1 N9 79.48(9) . . ?
N2 Fe1 N14 80.06(9) . . ?
N2 Fe1 N29 103.68(9) . . ?
N2 Fe1 N34 96.71(9) . . ?
N14 Fe1 N9 159.54(9) . . ?
N22 Fe1 N2 174.31(9) . . ?
N22 Fe1 N9 105.09(9) . . ?
N22 Fe1 N14 95.35(9) . . ?
N22 Fe1 N29 79.75(9) . . ?
N22 Fe1 N34 79.99(9) . . ?
N29 Fe1 N9 92.12(9) . . ?
N29 Fe1 N14 92.28(9) . . ?
N34 Fe1 N9 90.79(9) . . ?
N34 Fe1 N14 92.01(9) . . ?
N34 Fe1 N29 159.60(9) . . ?
C3 N2 Fe1 121.11(18) . . ?
C3 N2 C7 118.7(2) . . ?
C7 N2 Fe1 119.52(17) . . ?
N2 C3 C4 123.7(2) . . ?
N2 C3 N8 110.2(2) . . ?
C4 C3 N8 126.1(2) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.8(2) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 S18 124.9(2) . . ?
C6 C5 S18 115.1(2) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.8(2) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 122.9(2) . . ?
N2 C7 N13 110.5(2) . . ?
C6 C7 N13 126.6(2) . . ?
N9 N8 C3 116.4(2) . . ?
C12 N8 C3 132.2(2) . . ?
C12 N8 N9 111.1(2) . . ?
N8 N9 Fe1 112.47(15) . . ?
C10 N9 Fe1 142.68(18) . . ?
C10 N9 N8 104.8(2) . . ?
N9 C10 H10 124.3 . . ?
N9 C10 C11 111.3(2) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 126.9 . . ?
C12 C11 C10 106.1(2) . . ?
C12 C11 H11 126.9 . . ?
N8 C12 C11 106.7(2) . . ?
N8 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 116.8(2) . . ?
C17 N13 C7 132.1(2) . . ?
C17 N13 N14 111.0(2) . . ?
N13 N14 Fe1 112.58(16) . . ?
C15 N14 Fe1 142.10(19) . . ?
C15 N14 N13 105.3(2) . . ?
N14 C15 H15 124.5 . . ?
N14 C15 C16 111.0(2) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.2 . . ?
C17 C16 C15 105.7(3) . . ?
C17 C16 H16 127.2 . . ?
N13 C17 C16 107.0(3) . . ?
N13 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C5 S18 C19 105.46(13) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 110.8(2) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 112.0(3) . . ?
C21 C19 S18 106.0(2) . . ?
C21 C19 H19 109.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.39(17) . . ?
C27 N22 Fe1 120.13(17) . . ?
C27 N22 C23 119.0(2) . . ?
N22 C23 C24 122.9(2) . . ?
N22 C23 N28 110.3(2) . . ?
C24 C23 N28 126.8(2) . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.4(2) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 S38 115.4(2) . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 S38 124.2(2) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.8(2) . . ?
C27 C26 H26 121.6 . . ?
N22 C27 C26 123.5(2) . . ?
N22 C27 N33 110.6(2) . . ?
C26 C27 N33 125.9(2) . . ?
N29 N28 C23 116.5(2) . . ?
C32 N28 C23 132.3(2) . . ?
C32 N28 N29 111.2(2) . . ?
N28 N29 Fe1 112.70(15) . . ?
C30 N29 Fe1 142.24(18) . . ?
C30 N29 N28 105.0(2) . . ?
N29 C30 H30 124.4 . . ?
N29 C30 C31 111.3(2) . . ?
C31 C30 H30 124.4 . . ?
C30 C31 H31 127.0 . . ?
C32 C31 C30 106.0(2) . . ?
C32 C31 H31 127.0 . . ?
N28 C32 C31 106.6(2) . . ?
N28 C32 H32 126.7 . . ?
C31 C32 H32 126.7 . . ?
N34 N33 C27 116.2(2) . . ?
C37 N33 C27 132.9(2) . . ?
C37 N33 N34 110.8(2) . . ?
N33 N34 Fe1 112.78(16) . . ?
C35 N34 Fe1 141.76(18) . . ?
C35 N34 N33 105.3(2) . . ?
N34 C35 H35 124.8 . . ?
N34 C35 C36 110.4(2) . . ?
C36 C35 H35 124.8 . . ?
C35 C36 H36 126.8 . . ?
C37 C36 C35 106.4(2) . . ?
C37 C36 H36 126.8 . . ?
N33 C37 C36 107.0(2) . . ?
N33 C37 H37 126.5 . . ?
C36 C37 H37 126.5 . . ?
C25 S38 C39 105.82(13) . . ?
S38 C39 H39 109.0 . . ?
C40 C39 S38 111.2(3) . . ?
C40 C39 H39 109.0 . . ?
C40 C39 C41 112.9(3) . . ?
C41 C39 S38 105.5(2) . . ?
C41 C39 H39 109.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F43A B42A F44A 121.5(9) . . ?
F43A B42A F45A 113.0(8) . . ?
F43A B42A F46A 107.1(8) . . ?
F45A B42A F44A 100.0(7) . . ?
F45A B42A F46A 108.1(8) . . ?
F46A B42A F44A 106.4(7) . . ?
F43B B42B F46B 108.9(9) . . ?
F44B B42B F43B 103.0(9) . . ?
F44B B42B F45B 122.6(10) . . ?
F44B B42B F46B 105.5(8) . . ?
F45B B42B F43B 108.1(9) . . ?
F45B B42B F46B 108.1(9) . . ?
F48 B47 F49 111.6(3) . . ?
F48 B47 F50 108.0(2) . . ?
F48 B47 F51 109.4(3) . . ?
F49 B47 F50 109.1(3) . . ?
F51 B47 F49 109.6(3) . . ?
F51 B47 F50 109.0(3) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N54 C53 C52 178.0(5) . . ?

####################################################################### 
# 
# 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_acn190b
_database_code_depnum_ccdc_archive 'CCDC 1976595'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1809(3)
_cell_length_b                   11.9732(2)
_cell_length_c                   15.8717(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.728(1)
_cell_angle_gamma                90.00
_cell_volume                     3779.93(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7017
_cell_measurement_temperature    190(2)
_cell_measurement_theta_min      4.29
_cell_measurement_theta_max      73.52
_exptl_absorpt_coefficient_mu    4.934
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15257
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.66
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6040
_reflns_number_total             7294
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7294
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0772P)²+5.1845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1567
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 two equally occupied orientations, which were modelled using the fixed 
 restraints C---S = 1.82(2), C---C = 1.52(2), 1,3-C---C---C = 2.48(2) and 
 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions are also disordered over 
 two sites, one of which was modelled using a common, fully occupied B atom. 
 The refined restraints B---F = 1.38(2) and F...F = 2.25(2) Å were applied 
 to those residues. Finally, the acetonitrile molecule is also disordered 
 and was refined with three sites with occupancies of 0.40, 0.40 and 0.20. 
 These were modelled with the fixed restraints C---C = 1.48(2), C---N = 
 1.15(2) and 1,3-C...N = 2.63(2) Å. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms 
 were placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38414 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38414 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.260301 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.260301 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38414 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38414 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.260301 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.260301 with sigma of 0.02
 C52A-C53A = C52B-C53B = C52C-C53C
 1.48 with sigma of 0.02
 C53A-N54A = C53B-N54B = C53C-N54C
 1.15 with sigma of 0.02
 C52A-N54A = C52B-N54B = C52C-N54C
 2.63 with sigma of 0.02
 S38-C39A = S38-C39B
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B
 2.83 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C39B(0.5) H39B(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) F43B(0.5) F44B(0.5) F45B(0.5)
 F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5) F51A(0.5) B47B(0.5)
 F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) C52A(0.4) H52A(0.4) H52B(0.4)
 H52C(0.4) C53A(0.4) N54A(0.4) C52B(0.4) H52D(0.4) H52E(0.4) H52F(0.4)
 C53B(0.4) N54B(0.4) C52C(0.2) H52G(0.2) H52H(0.2) H52I(0.2) C53C(0.2) N54C(0.2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C52C(H52G,H52H,H52I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22190(2) 0.60545(4) 0.05624(3) 0.02774(15) Uani 1 1 d . . .
N2 N 0.11591(13) 0.6296(2) 0.03228(17) 0.0268(5) Uani 1 1 d . . .
C3 C 0.08802(15) 0.7073(3) -0.0226(2) 0.0265(6) Uani 1 1 d . . .
C4 C 0.02141(16) 0.7391(3) -0.0320(2) 0.0298(7) Uani 1 1 d . . .
H4 H 0.0032 0.7939 -0.0726 0.036 Uiso 1 1 calc R . .
C5 C -0.01808(16) 0.6871(3) 0.0209(2) 0.0306(7) Uani 1 1 d . . .
C6 C 0.01035(17) 0.6052(3) 0.0789(2) 0.0322(7) Uani 1 1 d . . .
H6 H -0.0156 0.5685 0.1153 0.039 Uiso 1 1 calc R . .
C7 C 0.07673(16) 0.5799(3) 0.0815(2) 0.0282(7) Uani 1 1 d . . .
N8 N 0.13440(13) 0.7559(2) -0.06855(17) 0.0272(6) Uani 1 1 d . . .
N9 N 0.20137(13) 0.7330(2) -0.04220(18) 0.0307(6) Uani 1 1 d . . .
C10 C 0.23295(18) 0.7967(3) -0.0905(2) 0.0383(8) Uani 1 1 d . . .
H10 H 0.2804 0.7993 -0.0866 0.046 Uiso 1 1 calc R . .
C11 C 0.18770(19) 0.8598(3) -0.1484(3) 0.0413(9) Uani 1 1 d . . .
H11 H 0.1982 0.9114 -0.1897 0.050 Uiso 1 1 calc R . .
C12 C 0.12557(18) 0.8316(3) -0.1329(2) 0.0343(7) Uani 1 1 d . . .
H12 H 0.0838 0.8597 -0.1619 0.041 Uiso 1 1 calc R . .
N13 N 0.11108(14) 0.4993(2) 0.13706(18) 0.0307(6) Uani 1 1 d . . .
N14 N 0.17881(14) 0.4866(2) 0.13870(18) 0.0327(6) Uani 1 1 d . . .
C15 C 0.1960(2) 0.4012(3) 0.1905(2) 0.0409(9) Uani 1 1 d . . .
H15 H 0.2404 0.3725 0.2043 0.049 Uiso 1 1 calc R . .
C16 C 0.1409(2) 0.3582(4) 0.2226(3) 0.0464(9) Uani 1 1 d . . .
H16 H 0.1406 0.2973 0.2609 0.056 Uiso 1 1 calc R . .
C17 C 0.0875(2) 0.4225(3) 0.1870(2) 0.0395(8) Uani 1 1 d . . .
H17 H 0.0423 0.4148 0.1958 0.047 Uiso 1 1 calc R . .
S18 S -0.10311(4) 0.71362(8) 0.01981(6) 0.0397(2) Uani 1 1 d . . .
C19 C -0.11989(17) 0.8469(3) -0.0346(3) 0.0386(8) Uani 1 1 d . . .
H19 H -0.1034 0.8441 -0.0906 0.046 Uiso 1 1 calc R . .
C20 C -0.0853(2) 0.9408(4) 0.0184(3) 0.0543(11) Uani 1 1 d . . .
H20A H -0.0944 1.0114 -0.0127 0.082 Uiso 1 1 calc R . .
H20B H -0.0367 0.9271 0.0297 0.082 Uiso 1 1 calc R . .
H20C H -0.1022 0.9451 0.0726 0.082 Uiso 1 1 calc R . .
C21 C -0.1961(2) 0.8602(4) -0.0509(4) 0.0608(13) Uani 1 1 d . . .
H21A H -0.2125 0.8620 0.0038 0.091 Uiso 1 1 calc R . .
H21B H -0.2166 0.7972 -0.0852 0.091 Uiso 1 1 calc R . .
H21C H -0.2082 0.9301 -0.0819 0.091 Uiso 1 1 calc R . .
N22 N 0.32495(12) 0.5812(2) 0.10791(17) 0.0251(5) Uani 1 1 d . . .
C23 C 0.36142(15) 0.5036(3) 0.0761(2) 0.0255(6) Uani 1 1 d . . .
C24 C 0.42714(16) 0.4812(3) 0.1090(2) 0.0302(7) Uani 1 1 d . . .
H24 H 0.4515 0.4255 0.0844 0.036 Uiso 1 1 calc R . .
C25 C 0.45735(16) 0.5432(3) 0.1801(2) 0.0317(7) Uani 1 1 d D A .
C26 C 0.42046(16) 0.6258(3) 0.2136(2) 0.0303(7) Uani 1 1 d . . .
H26 H 0.4397 0.6696 0.2614 0.036 Uiso 1 1 calc R . .
C27 C 0.35468(15) 0.6411(3) 0.1741(2) 0.0256(6) Uani 1 1 d . . .
N28 N 0.32473(13) 0.4483(2) 0.00482(17) 0.0279(6) Uani 1 1 d . . .
N29 N 0.25901(13) 0.4784(2) -0.02193(17) 0.0280(6) Uani 1 1 d . . .
C30 C 0.23814(18) 0.4164(3) -0.0901(2) 0.0345(7) Uani 1 1 d . . .
H30 H 0.1942 0.4194 -0.1228 0.041 Uiso 1 1 calc R . .
C31 C 0.28902(19) 0.3461(4) -0.1078(3) 0.0429(9) Uani 1 1 d . . .
H31 H 0.2863 0.2932 -0.1529 0.051 Uiso 1 1 calc R . .
C32 C 0.34377(19) 0.3691(3) -0.0469(3) 0.0403(8) Uani 1 1 d . . .
H32 H 0.3870 0.3358 -0.0418 0.048 Uiso 1 1 calc R . .
N33 N 0.31207(13) 0.7230(2) 0.19948(18) 0.0290(6) Uani 1 1 d . . .
N34 N 0.24788(14) 0.7306(2) 0.15530(18) 0.0324(6) Uani 1 1 d . . .
C35 C 0.22175(19) 0.8181(3) 0.1888(2) 0.0387(8) Uani 1 1 d . . .
H35 H 0.1771 0.8441 0.1710 0.046 Uiso 1 1 calc R . .
C36 C 0.2677(2) 0.8671(3) 0.2530(3) 0.0424(9) Uani 1 1 d . . .
H36 H 0.2607 0.9308 0.2861 0.051 Uiso 1 1 calc R . .
C37 C 0.32480(18) 0.8054(3) 0.2588(2) 0.0357(8) Uani 1 1 d . . .
H37 H 0.3657 0.8175 0.2970 0.043 Uiso 1 1 calc R . .
S38 S 0.54002(4) 0.50729(9) 0.22213(7) 0.0475(3) Uani 1 1 d D . .
C39A C 0.5660(4) 0.5971(7) 0.3139(5) 0.0319(19) Uiso 0.50 1 d PD A 1
H39A H 0.5286 0.6047 0.3476 0.038 Uiso 0.50 1 calc PR A 1
C40A C 0.5843(5) 0.7114(8) 0.2821(7) 0.054(3) Uiso 0.50 1 d PD A 1
H40A H 0.5445 0.7450 0.2474 0.081 Uiso 0.50 1 calc PR A 1
H40B H 0.6198 0.7029 0.2473 0.081 Uiso 0.50 1 calc PR A 1
H40C H 0.6004 0.7598 0.3311 0.081 Uiso 0.50 1 calc PR A 1
C41A C 0.6268(4) 0.5439(8) 0.3688(5) 0.0421(18) Uiso 0.50 1 d PD A 1
H41A H 0.6142 0.4709 0.3891 0.063 Uiso 0.50 1 calc PR A 1
H41B H 0.6427 0.5922 0.4180 0.063 Uiso 0.50 1 calc PR A 1
H41C H 0.6627 0.5344 0.3349 0.063 Uiso 0.50 1 calc PR A 1
C39B C 0.5686(4) 0.6231(7) 0.2967(5) 0.036(2) Uiso 0.50 1 d PD A 2
H39B H 0.5353 0.6334 0.3362 0.043 Uiso 0.50 1 calc PR A 2
C40B C 0.5763(5) 0.7306(8) 0.2528(7) 0.052(2) Uiso 0.50 1 d PD A 2
H40D H 0.5329 0.7529 0.2197 0.077 Uiso 0.50 1 calc PR A 2
H40E H 0.6091 0.7216 0.2143 0.077 Uiso 0.50 1 calc PR A 2
H40F H 0.5920 0.7881 0.2954 0.077 Uiso 0.50 1 calc PR A 2
C41B C 0.6340(5) 0.5797(9) 0.3479(7) 0.059(3) Uiso 0.50 1 d PD A 2
H41D H 0.6258 0.5080 0.3742 0.088 Uiso 0.50 1 calc PR A 2
H41E H 0.6513 0.6336 0.3926 0.088 Uiso 0.50 1 calc PR A 2
H41F H 0.6670 0.5693 0.3098 0.088 Uiso 0.50 1 calc PR A 2
B42 B 0.4394(2) 0.7660(4) 0.4758(3) 0.0413(10) Uani 1 1 d D . .
F43A F 0.4946(2) 0.8162(4) 0.5284(3) 0.0404(11) Uiso 0.50 1 d PD B 1
F44A F 0.3859(3) 0.8367(4) 0.4551(3) 0.0461(13) Uiso 0.50 1 d PD B 1
F45A F 0.4159(5) 0.6814(8) 0.5210(6) 0.107(4) Uiso 0.50 1 d PD B 1
F46A F 0.4643(3) 0.7274(5) 0.4049(3) 0.0584(14) Uiso 0.50 1 d PD B 1
F43B F 0.5021(4) 0.8006(9) 0.5049(6) 0.111(4) Uiso 0.50 1 d PD B 2
F44B F 0.4031(3) 0.8628(5) 0.4428(4) 0.0551(15) Uiso 0.50 1 d PD B 2
F45B F 0.4128(4) 0.7097(7) 0.5384(5) 0.073(2) Uiso 0.50 1 d PD B 2
F46B F 0.4396(3) 0.6884(5) 0.4107(4) 0.0701(16) Uiso 0.50 1 d PD B 2
B47A B 0.0750(5) 0.9857(9) 0.2277(6) 0.037(3) Uiso 0.50 1 d PD C 1
F48A F 0.1390(3) 1.0347(5) 0.2243(4) 0.0441(14) Uiso 0.50 1 d PD C 1
F49A F 0.0207(3) 1.0595(5) 0.2047(4) 0.0514(17) Uiso 0.50 1 d PD C 1
F50A F 0.0700(3) 0.9391(5) 0.3039(4) 0.0513(17) Uiso 0.50 1 d PD C 1
F51A F 0.0662(3) 0.8978(5) 0.1749(4) 0.0540(15) Uiso 0.50 1 d PD C 1
B47B B 0.0801(5) 1.0107(9) 0.2299(6) 0.033(3) Uiso 0.50 1 d PD D 2
F48B F 0.1388(3) 1.0673(6) 0.2359(4) 0.0537(17) Uiso 0.50 1 d PD D 2
F49B F 0.0306(3) 1.0900(5) 0.2137(4) 0.0531(17) Uiso 0.50 1 d PD D 2
F50B F 0.0820(3) 0.9672(5) 0.3139(3) 0.0439(15) Uiso 0.50 1 d PD D 2
F51B F 0.0742(3) 0.9327(5) 0.1620(4) 0.0542(16) Uiso 0.50 1 d PD D 2
C52A C 0.5572(7) 0.564(2) 0.5914(12) 0.071(7) Uiso 0.40 1 d PD E 1
H52A H 0.5475 0.6436 0.5803 0.107 Uiso 0.40 1 calc PR E 1
H52B H 0.5277 0.5350 0.6294 0.107 Uiso 0.40 1 calc PR E 1
H52C H 0.5493 0.5230 0.5373 0.107 Uiso 0.40 1 calc PR E 1
C53A C 0.6281(8) 0.5508(18) 0.6324(13) 0.048(5) Uiso 0.40 1 d PD E 1
N54A N 0.6791(6) 0.5289(11) 0.6731(8) 0.063(3) Uiso 0.40 1 d PD E 1
C52B C 0.5654(7) 0.5592(16) 0.5733(14) 0.047(4) Uiso 0.40 1 d PD F 2
H52D H 0.5603 0.6135 0.5265 0.071 Uiso 0.40 1 calc PR F 2
H52E H 0.5376 0.5819 0.6153 0.071 Uiso 0.40 1 calc PR F 2
H52F H 0.5511 0.4853 0.5506 0.071 Uiso 0.40 1 calc PR F 2
C53B C 0.6361(7) 0.5545(15) 0.6146(10) 0.051(5) Uiso 0.40 1 d PD F 2
N54B N 0.6897(6) 0.5613(14) 0.6478(10) 0.080(4) Uiso 0.40 1 d PD F 2
C52C C 0.5771(16) 0.563(3) 0.5502(16) 0.073(11) Uiso 0.20 1 d PD G 3
H52G H 0.5460 0.5004 0.5498 0.109 Uiso 0.20 1 calc PR G 3
H52H H 0.6069 0.5498 0.5086 0.109 Uiso 0.20 1 calc PR G 3
H52I H 0.5514 0.6321 0.5351 0.109 Uiso 0.20 1 calc PR G 3
C53C C 0.6181(14) 0.575(3) 0.6376(18) 0.056(10) Uiso 0.20 1 d PD G 3
N54C N 0.6664(10) 0.577(2) 0.6890(13) 0.060(5) Uiso 0.20 1 d PD G 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 N2 2.128(3) . ?
Fe1 N9 2.174(3) . ?
Fe1 N14 2.209(3) . ?
Fe1 N22 2.123(2) . ?
Fe1 N29 2.175(3) . ?
Fe1 N34 2.171(3) . ?
N2 C3 1.332(4) . ?
N2 C7 1.341(4) . ?
C3 C4 1.381(4) . ?
C3 N8 1.407(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(5) . ?
C5 C6 1.400(5) . ?
C5 S18 1.742(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(5) . ?
C7 N13 1.409(4) . ?
N8 N9 1.373(4) . ?
N8 C12 1.355(4) . ?
N9 C10 1.319(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.371(4) . ?
N13 C17 1.352(5) . ?
N14 C15 1.321(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(6) . ?
C17 H17 0.9500 . ?
S18 C19 1.819(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.503(6) . ?
C19 C21 1.524(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.336(4) . ?
N22 C27 1.329(4) . ?
C23 C24 1.367(4) . ?
C23 N28 1.408(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.402(5) . ?
C25 C26 1.396(5) . ?
C25 S38 1.743(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(4) . ?
C27 N33 1.407(4) . ?
N28 N29 1.371(4) . ?
N28 C32 1.351(4) . ?
N29 C30 1.321(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.368(4) . ?
N33 C37 1.357(4) . ?
N34 C35 1.324(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.358(5) . ?
C37 H37 0.9500 . ?
S38 C39A 1.815(7) . ?
S38 C39B 1.851(8) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.526(11) . ?
C39A C41A 1.520(10) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.483(11) . ?
C39B C41B 1.520(11) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
B42 F43A 1.408(6) . ?
B42 F44A 1.369(6) . ?
B42 F45A 1.371(9) . ?
B42 F46A 1.386(7) . ?
B42 F43B 1.337(9) . ?
B42 F44B 1.424(7) . ?
B42 F45B 1.383(8) . ?
B42 F46B 1.390(7) . ?
B47A F48A 1.427(11) . ?
B47A F49A 1.408(11) . ?
B47A F50A 1.351(11) . ?
B47A F51A 1.338(11) . ?
B47B F48B 1.355(11) . ?
B47B F49B 1.370(10) . ?
B47B F50B 1.427(10) . ?
B47B F51B 1.416(11) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C53A 1.477(14) . ?
C53A N54A 1.148(13) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B C53B 1.466(13) . ?
C53B N54B 1.124(13) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C C53C 1.496(17) . ?
C53C N54C 1.162(17) . ?

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
N2 Fe1 N9 73.29(10) . . ?
N2 Fe1 N14 73.08(10) . . ?
N2 Fe1 N29 115.19(10) . . ?
N2 Fe1 N34 98.52(10) . . ?
N9 Fe1 N14 146.32(10) . . ?
N9 Fe1 N29 97.11(11) . . ?
N22 Fe1 N2 167.75(11) . . ?
N22 Fe1 N9 115.42(10) . . ?
N22 Fe1 N14 98.10(10) . . ?
N22 Fe1 N29 73.46(10) . . ?
N22 Fe1 N34 73.37(10) . . ?
N29 Fe1 N14 95.46(11) . . ?
N34 Fe1 N9 91.66(11) . . ?
N34 Fe1 N14 94.97(11) . . ?
N34 Fe1 N29 146.28(10) . . ?
C3 N2 Fe1 120.8(2) . . ?
C3 N2 C7 117.7(3) . . ?
C7 N2 Fe1 120.6(2) . . ?
N2 C3 C4 124.0(3) . . ?
N2 C3 N8 112.5(3) . . ?
C4 C3 N8 123.5(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.2(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 S18 125.0(3) . . ?
C6 C5 S18 115.3(3) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 123.7(3) . . ?
N2 C7 N13 113.1(3) . . ?
C6 C7 N13 123.2(3) . . ?
N9 N8 C3 117.8(3) . . ?
C12 N8 C3 130.8(3) . . ?
C12 N8 N9 111.1(3) . . ?
N8 N9 Fe1 114.7(2) . . ?
C10 N9 Fe1 140.5(2) . . ?
C10 N9 N8 104.8(3) . . ?
N9 C10 H10 124.2 . . ?
N9 C10 C11 111.6(3) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 H11 127.3 . . ?
C12 C11 C10 105.4(3) . . ?
C12 C11 H11 127.3 . . ?
N8 C12 C11 107.1(3) . . ?
N8 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
N14 N13 C7 118.1(3) . . ?
C17 N13 C7 130.4(3) . . ?
C17 N13 N14 111.2(3) . . ?
N13 N14 Fe1 114.1(2) . . ?
C15 N14 Fe1 141.1(3) . . ?
C15 N14 N13 104.7(3) . . ?
N14 C15 H15 124.2 . . ?
N14 C15 C16 111.7(3) . . ?
C16 C15 H15 124.2 . . ?
C15 C16 H16 127.4 . . ?
C17 C16 C15 105.2(3) . . ?
C17 C16 H16 127.4 . . ?
N13 C17 C16 107.1(4) . . ?
N13 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C5 S18 C19 105.58(17) . . ?
S18 C19 H19 109.2 . . ?
C20 C19 S18 111.0(3) . . ?
C20 C19 H19 109.2 . . ?
C20 C19 C21 112.1(4) . . ?
C21 C19 S18 105.9(3) . . ?
C21 C19 H19 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.0(2) . . ?
C27 N22 Fe1 120.9(2) . . ?
C27 N22 C23 118.1(3) . . ?
N22 C23 C24 123.6(3) . . ?
N22 C23 N28 112.4(3) . . ?
C24 C23 N28 124.0(3) . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.7(3) . . ?
C25 C24 H24 121.1 . . ?
C24 C25 S38 115.8(3) . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 S38 124.5(3) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.0(3) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 123.9(3) . . ?
N22 C27 N33 112.7(3) . . ?
C26 C27 N33 123.3(3) . . ?
N29 N28 C23 118.4(3) . . ?
C32 N28 C23 130.7(3) . . ?
C32 N28 N29 110.8(3) . . ?
N28 N29 Fe1 114.55(19) . . ?
C30 N29 Fe1 140.1(2) . . ?
C30 N29 N28 105.3(3) . . ?
N29 C30 H30 124.4 . . ?
N29 C30 C31 111.2(3) . . ?
C31 C30 H30 124.4 . . ?
C30 C31 H31 127.2 . . ?
C32 C31 C30 105.7(3) . . ?
C32 C31 H31 127.2 . . ?
N28 C32 C31 107.0(3) . . ?
N28 C32 H32 126.5 . . ?
C31 C32 H32 126.5 . . ?
N34 N33 C27 118.1(3) . . ?
C37 N33 C27 130.6(3) . . ?
C37 N33 N34 111.1(3) . . ?
N33 N34 Fe1 114.7(2) . . ?
C35 N34 Fe1 140.6(2) . . ?
C35 N34 N33 104.7(3) . . ?
N34 C35 H35 124.2 . . ?
N34 C35 C36 111.5(3) . . ?
C36 C35 H35 124.2 . . ?
C35 C36 H36 127.0 . . ?
C37 C36 C35 105.9(3) . . ?
C37 C36 H36 127.0 . . ?
N33 C37 C36 106.8(3) . . ?
N33 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39A 106.8(3) . . ?
C25 S38 C39B 103.6(3) . . ?
S38 C39A H39A 110.0 . . ?
C40A C39A S38 108.6(6) . . ?
C40A C39A H39A 110.0 . . ?
C41A C39A S38 108.0(6) . . ?
C41A C39A H39A 110.0 . . ?
C41A C39A C40A 110.4(7) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38 C39B H39B 108.8 . . ?
C40B C39B S38 113.3(6) . . ?
C40B C39B H39B 108.8 . . ?
C40B C39B C41B 113.4(8) . . ?
C41B C39B S38 103.5(6) . . ?
C41B C39B H39B 108.8 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F44A B42 F43A 113.0(4) . . ?
F44A B42 F45A 104.7(6) . . ?
F44A B42 F46A 112.9(4) . . ?
F45A B42 F43A 108.3(6) . . ?
F45A B42 F46A 112.6(6) . . ?
F46A B42 F43A 105.3(4) . . ?
F43B B42 F44B 105.8(6) . . ?
F43B B42 F45B 111.3(6) . . ?
F43B B42 F46B 110.0(6) . . ?
F45B B42 F44B 115.0(5) . . ?
F45B B42 F46B 105.0(6) . . ?
F46B B42 F44B 109.7(4) . . ?
F49A B47A F48A 113.7(8) . . ?
F50A B47A F48A 114.1(8) . . ?
F50A B47A F49A 108.6(8) . . ?
F51A B47A F48A 109.0(8) . . ?
F51A B47A F49A 108.4(8) . . ?
F51A B47A F50A 102.3(8) . . ?
F48B B47B F49B 105.6(8) . . ?
F48B B47B F50B 103.4(7) . . ?
F48B B47B F51B 110.1(7) . . ?
F49B B47B F50B 109.4(7) . . ?
F49B B47B F51B 110.4(7) . . ?
F51B B47B F50B 117.1(8) . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C53A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N54A C53A C52A 169(2) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B C52B H52D 109.5 . . ?
C53B C52B H52E 109.5 . . ?
C53B C52B H52F 109.5 . . ?
N54B C53B C52B 173(2) . . ?
C53C C52C H52G 109.5 . . ?
C53C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C53C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N54C C53C C52C 157(4) . . ?

####################################################################### 
# 
# 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_acn165b
_database_code_depnum_ccdc_archive 'CCDC 1976594'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1812(2)
_cell_length_b                   11.9527(2)
_cell_length_c                   15.8089(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.613(1)
_cell_angle_gamma                90.00
_cell_volume                     3759.87(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7075
_cell_measurement_temperature    165(2)
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      73.51
_exptl_absorpt_coefficient_mu    4.961
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15175
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.66
_diffrn_reflns_theta_min         4.32
_diffrn_ambient_temperature      165(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6152
_reflns_number_total             7258
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7258
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0668P)²+5.9642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1454
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 two equally occupied orientations, which were modelled using the fixed 
 restraints C---S = 1.82(2), C---C = 1.52(2), 1,3-C---C---C = 2.48(2) and 
 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions are also disordered over 
 two sites. The refined restraints B---F = 1.39(2) and F...F = 2.27(2) Å 
 were applied to those residues. Finally, the acetonitrile molecule is also 
 disordered and was refined with three sites with occupancies of 0.40, 0.40 
 and 0.20. These were modelled with the fixed restraints C---C = 1.48(2), 
 C---N = 1.15(2) and 1,3-C...N = 2.63(2) Å. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms 
 were placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38732 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38732 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.265494 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.265494 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38732 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38732 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.265494 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.265494 with sigma of 0.02
 C52A-C53A = C52B-C53B = C52C-C53C
 1.48 with sigma of 0.02
 C53A-N54A = C53B-N54B = C53C-N54C
 1.15 with sigma of 0.02
 C52A-N54A = C52B-N54B = C52C-N54C
 2.63 with sigma of 0.02
 S38-C39A = S38-C39B
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B
 2.83 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C39B(0.5) H39B(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 B42A(0.54) F43A(0.54) F44A(0.54) F45A(0.54) F46A(0.54) B42B(0.46) F43B(0.46)
 F44B(0.46) F45B(0.46) F46B(0.46) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5)
 F51A(0.5) B47B(0.5) F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) C52A(0.4)
 H52A(0.4) H52B(0.4) H52C(0.4) C53A(0.4) N54A(0.4) C52B(0.4) H52D(0.4)
 H52E(0.4) H52F(0.4) C53B(0.4) N54B(0.4) C52C(0.2) H52G(0.2) H52H(0.2)
 H52I(0.2) C53C(0.2) N54C(0.2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C52C(H52G,H52H,H52I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22190(2) 0.60481(4) 0.05615(3) 0.02408(14) Uani 1 1 d . . .
N2 N 0.11594(12) 0.6291(2) 0.03260(17) 0.0237(5) Uani 1 1 d . . .
C3 C 0.08816(15) 0.7072(3) -0.02269(19) 0.0228(6) Uani 1 1 d . . .
C4 C 0.02166(15) 0.7390(3) -0.0320(2) 0.0256(6) Uani 1 1 d . . .
H4 H 0.0036 0.7942 -0.0726 0.031 Uiso 1 1 calc R . .
C5 C -0.01793(15) 0.6869(3) 0.0208(2) 0.0264(6) Uani 1 1 d . . .
C6 C 0.01034(16) 0.6047(3) 0.0794(2) 0.0285(7) Uani 1 1 d . . .
H6 H -0.0156 0.5682 0.1160 0.034 Uiso 1 1 calc R . .
C7 C 0.07680(15) 0.5793(3) 0.0818(2) 0.0245(6) Uani 1 1 d . . .
N8 N 0.13472(12) 0.7558(2) -0.06868(16) 0.0236(5) Uani 1 1 d . . .
N9 N 0.20142(13) 0.7331(2) -0.04225(17) 0.0272(6) Uani 1 1 d . . .
C10 C 0.23316(17) 0.7971(3) -0.0904(2) 0.0341(8) Uani 1 1 d . . .
H10 H 0.2806 0.7998 -0.0862 0.041 Uiso 1 1 calc R . .
C11 C 0.18819(18) 0.8609(3) -0.1484(2) 0.0371(8) Uani 1 1 d . . .
H11 H 0.1989 0.9130 -0.1895 0.045 Uiso 1 1 calc R . .
C12 C 0.12573(17) 0.8321(3) -0.1333(2) 0.0296(7) Uani 1 1 d . . .
H12 H 0.0840 0.8601 -0.1624 0.036 Uiso 1 1 calc R . .
N13 N 0.11112(13) 0.4985(2) 0.13727(17) 0.0270(6) Uani 1 1 d . . .
N14 N 0.17868(13) 0.4856(2) 0.13875(17) 0.0285(6) Uani 1 1 d . . .
C15 C 0.19574(19) 0.3998(3) 0.1906(2) 0.0365(8) Uani 1 1 d . . .
H15 H 0.2401 0.3712 0.2044 0.044 Uiso 1 1 calc R . .
C16 C 0.1406(2) 0.3562(3) 0.2226(2) 0.0410(9) Uani 1 1 d . . .
H16 H 0.1403 0.2948 0.2607 0.049 Uiso 1 1 calc R . .
C17 C 0.08731(19) 0.4213(3) 0.1873(2) 0.0345(8) Uani 1 1 d . . .
H17 H 0.0421 0.4137 0.1963 0.041 Uiso 1 1 calc R . .
S18 S -0.10303(4) 0.71332(7) 0.02012(6) 0.0341(2) Uani 1 1 d . . .
C19 C -0.11972(16) 0.8469(3) -0.0344(2) 0.0334(7) Uani 1 1 d . . .
H19 H -0.1035 0.8442 -0.0908 0.040 Uiso 1 1 calc R . .
C20 C -0.0848(2) 0.9412(3) 0.0192(3) 0.0466(10) Uani 1 1 d . . .
H20A H -0.0939 1.0120 -0.0117 0.070 Uiso 1 1 calc R . .
H20B H -0.0362 0.9274 0.0302 0.070 Uiso 1 1 calc R . .
H20C H -0.1015 0.9452 0.0738 0.070 Uiso 1 1 calc R . .
C21 C -0.19594(19) 0.8610(4) -0.0500(3) 0.0521(11) Uani 1 1 d . . .
H21A H -0.2122 0.8609 0.0051 0.078 Uiso 1 1 calc R . .
H21B H -0.2168 0.7992 -0.0856 0.078 Uiso 1 1 calc R . .
H21C H -0.2078 0.9321 -0.0795 0.078 Uiso 1 1 calc R . .
N22 N 0.32475(12) 0.5802(2) 0.10770(16) 0.0226(5) Uani 1 1 d . . .
C23 C 0.36117(15) 0.5024(2) 0.07567(19) 0.0225(6) Uani 1 1 d . . .
C24 C 0.42715(16) 0.4799(3) 0.1083(2) 0.0271(7) Uani 1 1 d . . .
H24 H 0.4515 0.4244 0.0833 0.033 Uiso 1 1 calc R . .
C25 C 0.45725(15) 0.5419(3) 0.1798(2) 0.0278(7) Uani 1 1 d D A .
C26 C 0.42046(16) 0.6247(3) 0.2134(2) 0.0267(7) Uani 1 1 d . . .
H26 H 0.4399 0.6686 0.2612 0.032 Uiso 1 1 calc R . .
C27 C 0.35458(15) 0.6401(3) 0.17411(19) 0.0221(6) Uani 1 1 d . . .
N28 N 0.32445(12) 0.4470(2) 0.00409(17) 0.0244(5) Uani 1 1 d . . .
N29 N 0.25885(12) 0.4776(2) -0.02250(17) 0.0247(5) Uani 1 1 d . . .
C30 C 0.23778(17) 0.4153(3) -0.0911(2) 0.0299(7) Uani 1 1 d . . .
H30 H 0.1938 0.4184 -0.1237 0.036 Uiso 1 1 calc R . .
C31 C 0.28871(18) 0.3444(3) -0.1089(2) 0.0375(8) Uani 1 1 d . . .
H31 H 0.2859 0.2913 -0.1541 0.045 Uiso 1 1 calc R . .
C32 C 0.34348(18) 0.3675(3) -0.0478(2) 0.0353(8) Uani 1 1 d . . .
H32 H 0.3866 0.3339 -0.0427 0.042 Uiso 1 1 calc R . .
N33 N 0.31230(13) 0.7224(2) 0.19968(17) 0.0253(5) Uani 1 1 d . . .
N34 N 0.24779(13) 0.7300(2) 0.15568(17) 0.0281(6) Uani 1 1 d . . .
C35 C 0.22171(18) 0.8176(3) 0.1890(2) 0.0345(8) Uani 1 1 d . . .
H35 H 0.1771 0.8439 0.1713 0.041 Uiso 1 1 calc R . .
C36 C 0.26824(19) 0.8667(3) 0.2537(2) 0.0360(8) Uani 1 1 d . . .
H36 H 0.2614 0.9305 0.2871 0.043 Uiso 1 1 calc R . .
C37 C 0.32511(17) 0.8047(3) 0.2592(2) 0.0316(7) Uani 1 1 d . . .
H37 H 0.3661 0.8166 0.2974 0.038 Uiso 1 1 calc R . .
S38 S 0.53997(4) 0.50592(8) 0.22171(6) 0.0413(2) Uani 1 1 d D . .
C39A C 0.5659(4) 0.5979(7) 0.3127(5) 0.0275(19) Uiso 0.50 1 d PD A 1
H39A H 0.5286 0.6059 0.3467 0.033 Uiso 0.50 1 calc PR A 1
C40A C 0.5839(5) 0.7118(8) 0.2800(7) 0.047(2) Uiso 0.50 1 d PD A 1
H40A H 0.5440 0.7452 0.2453 0.071 Uiso 0.50 1 calc PR A 1
H40B H 0.6192 0.7029 0.2447 0.071 Uiso 0.50 1 calc PR A 1
H40C H 0.6002 0.7607 0.3288 0.071 Uiso 0.50 1 calc PR A 1
C41A C 0.6272(4) 0.5459(7) 0.3683(5) 0.0375(18) Uiso 0.50 1 d PD A 1
H41A H 0.6152 0.4725 0.3889 0.056 Uiso 0.50 1 calc PR A 1
H41B H 0.6427 0.5947 0.4174 0.056 Uiso 0.50 1 calc PR A 1
H41C H 0.6633 0.5368 0.3342 0.056 Uiso 0.50 1 calc PR A 1
C39B C 0.5686(4) 0.6215(7) 0.2965(5) 0.033(2) Uiso 0.50 1 d PD A 2
H39B H 0.5352 0.6319 0.3360 0.040 Uiso 0.50 1 calc PR A 2
C40B C 0.5765(5) 0.7291(7) 0.2525(6) 0.042(2) Uiso 0.50 1 d PD A 2
H40D H 0.5331 0.7516 0.2193 0.063 Uiso 0.50 1 calc PR A 2
H40E H 0.6094 0.7200 0.2138 0.063 Uiso 0.50 1 calc PR A 2
H40F H 0.5922 0.7867 0.2953 0.063 Uiso 0.50 1 calc PR A 2
C41B C 0.6341(5) 0.5780(8) 0.3483(6) 0.048(2) Uiso 0.50 1 d PD A 2
H41D H 0.6259 0.5062 0.3746 0.072 Uiso 0.50 1 calc PR A 2
H41E H 0.6512 0.6320 0.3933 0.072 Uiso 0.50 1 calc PR A 2
H41F H 0.6673 0.5677 0.3102 0.072 Uiso 0.50 1 calc PR A 2
B42A B 0.4403(6) 0.7635(10) 0.4778(7) 0.028(7) Uiso 0.54 1 d PD B 1
F43A F 0.4948(2) 0.8157(4) 0.5291(3) 0.0364(11) Uiso 0.54 1 d PD B 1
F44A F 0.3864(2) 0.8370(4) 0.4554(3) 0.0398(11) Uiso 0.54 1 d PD B 1
F45A F 0.4155(4) 0.6819(7) 0.5232(5) 0.089(3) Uiso 0.54 1 d PD B 1
F46A F 0.4632(3) 0.7254(4) 0.4050(3) 0.0517(12) Uiso 0.54 1 d PD B 1
B42B B 0.4371(8) 0.7675(13) 0.4758(10) 0.048(12) Uiso 0.46 1 d PD C 2
F43B F 0.5013(4) 0.8038(8) 0.5065(6) 0.089(3) Uiso 0.46 1 d PD C 2
F44B F 0.4019(3) 0.8622(5) 0.4430(4) 0.0455(15) Uiso 0.46 1 d PD C 2
F45B F 0.4130(4) 0.7071(7) 0.5399(5) 0.062(2) Uiso 0.46 1 d PD C 2
F46B F 0.4409(3) 0.6880(5) 0.4114(4) 0.0564(15) Uiso 0.46 1 d PD C 2
B47A B 0.0750(5) 0.9854(9) 0.2271(6) 0.033(3) Uiso 0.50 1 d PD D 1
F48A F 0.1389(3) 1.0354(5) 0.2244(3) 0.0378(14) Uiso 0.50 1 d PD D 1
F49A F 0.0210(3) 1.0599(5) 0.2045(4) 0.0441(16) Uiso 0.50 1 d PD D 1
F50A F 0.0701(3) 0.9389(5) 0.3042(3) 0.0422(15) Uiso 0.50 1 d PD D 1
F51A F 0.0663(3) 0.8972(5) 0.1742(3) 0.0468(15) Uiso 0.50 1 d PD D 1
B47B B 0.0799(5) 1.0081(9) 0.2288(6) 0.029(3) Uiso 0.50 1 d PD E 2
F48B F 0.1386(3) 1.0653(5) 0.2350(4) 0.0469(17) Uiso 0.50 1 d PD E 2
F49B F 0.0302(3) 1.0881(5) 0.2122(4) 0.0454(16) Uiso 0.50 1 d PD E 2
F50B F 0.0816(3) 0.9651(5) 0.3135(3) 0.0388(14) Uiso 0.50 1 d PD E 2
F51B F 0.0737(3) 0.9293(5) 0.1615(3) 0.0467(15) Uiso 0.50 1 d PD E 2
C52A C 0.5587(7) 0.5646(16) 0.5898(11) 0.058(6) Uiso 0.40 1 d PD F 1
H52A H 0.5565 0.6208 0.5442 0.087 Uiso 0.40 1 calc PR F 1
H52B H 0.5322 0.5902 0.6328 0.087 Uiso 0.40 1 calc PR F 1
H52C H 0.5404 0.4936 0.5652 0.087 Uiso 0.40 1 calc PR F 1
C53A C 0.6295(7) 0.5484(15) 0.6310(11) 0.035(4) Uiso 0.40 1 d PD F 1
N54A N 0.6798(6) 0.5288(11) 0.6727(8) 0.054(3) Uiso 0.40 1 d PD F 1
C52B C 0.5652(7) 0.5575(15) 0.5722(13) 0.043(4) Uiso 0.40 1 d PD G 2
H52D H 0.5542 0.6316 0.5472 0.064 Uiso 0.40 1 calc PR G 2
H52E H 0.5358 0.5409 0.6140 0.064 Uiso 0.40 1 calc PR G 2
H52F H 0.5586 0.5010 0.5266 0.064 Uiso 0.40 1 calc PR G 2
C53B C 0.6356(7) 0.5561(17) 0.6152(10) 0.050(5) Uiso 0.40 1 d PD G 2
N54B N 0.6887(6) 0.5611(12) 0.6499(9) 0.068(3) Uiso 0.40 1 d PD G 2
C52C C 0.5766(15) 0.566(3) 0.5509(15) 0.067(11) Uiso 0.20 1 d PD H 3
H52G H 0.5343 0.6068 0.5504 0.100 Uiso 0.20 1 calc PR H 3
H52H H 0.5668 0.4877 0.5353 0.100 Uiso 0.20 1 calc PR H 3
H52I H 0.6016 0.6001 0.5094 0.100 Uiso 0.20 1 calc PR H 3
C53C C 0.6179(12) 0.572(3) 0.6387(15) 0.044(8) Uiso 0.20 1 d PD H 3
N54C N 0.6675(9) 0.573(2) 0.6884(12) 0.052(5) Uiso 0.20 1 d PD H 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 N2 2.128(3) . ?
Fe1 N9 2.174(3) . ?
Fe1 N14 2.208(3) . ?
Fe1 N22 2.120(2) . ?
Fe1 N29 2.173(3) . ?
Fe1 N34 2.171(3) . ?
N2 C3 1.337(4) . ?
N2 C7 1.337(4) . ?
C3 C4 1.379(4) . ?
C3 N8 1.406(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(5) . ?
C5 C6 1.404(5) . ?
C5 S18 1.745(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(4) . ?
C7 N13 1.406(4) . ?
N8 N9 1.369(3) . ?
N8 C12 1.359(4) . ?
N9 C10 1.318(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.368(4) . ?
N13 C17 1.356(4) . ?
N14 C15 1.322(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(5) . ?
C17 H17 0.9500 . ?
S18 C19 1.819(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.512(5) . ?
C19 C21 1.526(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.336(4) . ?
N22 C27 1.329(4) . ?
C23 C24 1.372(4) . ?
C23 N28 1.410(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(4) . ?
C25 C26 1.394(5) . ?
C25 S38 1.744(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(4) . ?
C27 N33 1.405(4) . ?
N28 N29 1.370(3) . ?
N28 C32 1.352(4) . ?
N29 C30 1.326(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.373(4) . ?
N33 C37 1.356(4) . ?
N34 C35 1.321(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.357(5) . ?
C37 H37 0.9500 . ?
S38 C39A 1.817(7) . ?
S38 C39B 1.847(8) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.522(11) . ?
C39A C41A 1.525(10) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.483(11) . ?
C39B C41B 1.525(10) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
B42A F43A 1.400(11) . ?
B42A F44A 1.397(13) . ?
B42A F45A 1.356(11) . ?
B42A F46A 1.387(11) . ?
B42B F43B 1.376(16) . ?
B42B F44B 1.390(15) . ?
B42B F45B 1.395(15) . ?
B42B F46B 1.404(15) . ?
B47A F48A 1.429(11) . ?
B47A F49A 1.407(11) . ?
B47A F50A 1.358(10) . ?
B47A F51A 1.339(11) . ?
B47B F48B 1.357(11) . ?
B47B F49B 1.378(10) . ?
B47B F50B 1.429(10) . ?
B47B F51B 1.411(10) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C53A 1.481(13) . ?
C53A N54A 1.140(12) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B C53B 1.470(13) . ?
C53B N54B 1.121(13) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C C53C 1.497(17) . ?
C53C N54C 1.165(16) . ?

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
N2 Fe1 N9 73.34(10) . . ?
N2 Fe1 N14 72.95(10) . . ?
N2 Fe1 N29 115.21(10) . . ?
N2 Fe1 N34 98.41(10) . . ?
N9 Fe1 N14 146.24(10) . . ?
N22 Fe1 N2 167.64(10) . . ?
N22 Fe1 N9 115.47(10) . . ?
N22 Fe1 N14 98.11(10) . . ?
N22 Fe1 N29 73.45(10) . . ?
N22 Fe1 N34 73.47(10) . . ?
N29 Fe1 N9 97.25(10) . . ?
N29 Fe1 N14 95.41(10) . . ?
N34 Fe1 N9 91.53(11) . . ?
N34 Fe1 N14 94.99(11) . . ?
N34 Fe1 N29 146.38(10) . . ?
C3 N2 Fe1 120.6(2) . . ?
C3 N2 C7 117.9(3) . . ?
C7 N2 Fe1 120.8(2) . . ?
N2 C3 C4 123.8(3) . . ?
N2 C3 N8 112.5(3) . . ?
C4 C3 N8 123.6(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.2(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 S18 125.2(2) . . ?
C6 C5 S18 115.0(2) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.5(3) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 123.8(3) . . ?
N2 C7 N13 113.0(3) . . ?
C6 C7 N13 123.2(3) . . ?
N9 N8 C3 117.9(2) . . ?
C12 N8 C3 130.5(3) . . ?
C12 N8 N9 111.3(3) . . ?
N8 N9 Fe1 114.74(19) . . ?
C10 N9 Fe1 140.3(2) . . ?
C10 N9 N8 104.8(3) . . ?
N9 C10 H10 124.2 . . ?
N9 C10 C11 111.7(3) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 H11 127.3 . . ?
C12 C11 C10 105.3(3) . . ?
C12 C11 H11 127.3 . . ?
N8 C12 C11 106.8(3) . . ?
N8 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
N14 N13 C7 118.3(3) . . ?
C17 N13 C7 130.2(3) . . ?
C17 N13 N14 111.3(3) . . ?
N13 N14 Fe1 114.08(19) . . ?
C15 N14 Fe1 141.2(3) . . ?
C15 N14 N13 104.7(3) . . ?
N14 C15 H15 124.0 . . ?
N14 C15 C16 111.9(3) . . ?
C16 C15 H15 124.0 . . ?
C15 C16 H16 127.5 . . ?
C17 C16 C15 105.0(3) . . ?
C17 C16 H16 127.5 . . ?
N13 C17 C16 107.1(3) . . ?
N13 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C5 S18 C19 105.44(16) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 110.9(3) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 111.8(3) . . ?
C21 C19 S18 106.0(3) . . ?
C21 C19 H19 109.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.1(2) . . ?
C27 N22 Fe1 120.9(2) . . ?
C27 N22 C23 118.0(3) . . ?
N22 C23 C24 123.7(3) . . ?
N22 C23 N28 112.5(3) . . ?
C24 C23 N28 123.8(3) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.5(3) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 S38 115.7(2) . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 S38 124.6(2) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.2(3) . . ?
C27 C26 H26 121.4 . . ?
N22 C27 C26 123.9(3) . . ?
N22 C27 N33 112.8(3) . . ?
C26 C27 N33 123.3(3) . . ?
N29 N28 C23 118.2(2) . . ?
C32 N28 C23 130.7(3) . . ?
C32 N28 N29 111.1(3) . . ?
N28 N29 Fe1 114.67(19) . . ?
C30 N29 Fe1 140.1(2) . . ?
C30 N29 N28 105.2(3) . . ?
N29 C30 H30 124.4 . . ?
N29 C30 C31 111.1(3) . . ?
C31 C30 H30 124.4 . . ?
C30 C31 H31 127.2 . . ?
C32 C31 C30 105.6(3) . . ?
C32 C31 H31 127.2 . . ?
N28 C32 C31 107.0(3) . . ?
N28 C32 H32 126.5 . . ?
C31 C32 H32 126.5 . . ?
N34 N33 C27 118.1(2) . . ?
C37 N33 C27 130.8(3) . . ?
C37 N33 N34 111.0(3) . . ?
N33 N34 Fe1 114.50(19) . . ?
C35 N34 Fe1 140.5(2) . . ?
C35 N34 N33 104.9(3) . . ?
N34 C35 H35 124.4 . . ?
N34 C35 C36 111.2(3) . . ?
C36 C35 H35 124.4 . . ?
C35 C36 H36 127.0 . . ?
C37 C36 C35 105.9(3) . . ?
C37 C36 H36 127.0 . . ?
N33 C37 C36 106.9(3) . . ?
N33 C37 H37 126.5 . . ?
C36 C37 H37 126.5 . . ?
C25 S38 C39A 106.4(3) . . ?
C25 S38 C39B 103.7(3) . . ?
S38 C39A H39A 109.9 . . ?
C40A C39A S38 109.0(6) . . ?
C40A C39A H39A 109.9 . . ?
C40A C39A C41A 110.1(7) . . ?
C41A C39A S38 108.0(5) . . ?
C41A C39A H39A 109.9 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38 C39B H39B 108.7 . . ?
C40B C39B S38 113.3(6) . . ?
C40B C39B H39B 108.7 . . ?
C40B C39B C41B 113.4(7) . . ?
C41B C39B S38 103.8(6) . . ?
C41B C39B H39B 108.7 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F44A B42A F43A 111.7(8) . . ?
F45A B42A F43A 109.8(9) . . ?
F45A B42A F44A 104.2(9) . . ?
F45A B42A F46A 114.0(9) . . ?
F46A B42A F43A 106.8(8) . . ?
F46A B42A F44A 110.4(8) . . ?
F43B B42B F44B 105.5(11) . . ?
F43B B42B F45B 109.2(12) . . ?
F43B B42B F46B 107.8(12) . . ?
F44B B42B F45B 118.3(12) . . ?
F44B B42B F46B 111.6(11) . . ?
F45B B42B F46B 104.1(11) . . ?
F49A B47A F48A 113.1(8) . . ?
F50A B47A F48A 113.6(8) . . ?
F50A B47A F49A 108.5(7) . . ?
F51A B47A F48A 109.6(7) . . ?
F51A B47A F49A 108.9(8) . . ?
F51A B47A F50A 102.5(8) . . ?
F48B B47B F49B 105.2(8) . . ?
F48B B47B F50B 103.3(7) . . ?
F48B B47B F51B 110.9(7) . . ?
F49B B47B F50B 109.4(7) . . ?
F49B B47B F51B 110.5(7) . . ?
F51B B47B F50B 116.8(8) . . ?
N54A C53A C52A 169(2) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B C52B H52D 109.5 . . ?
C53B C52B H52E 109.5 . . ?
C53B C52B H52F 109.5 . . ?
N54B C53B C52B 176(2) . . ?
N54C C53C C52C 155(3) . . ?

####################################################################### 
# 
# 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_acn180b
_database_code_depnum_ccdc_archive 'CCDC 1976597'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1826(3)
_cell_length_b                   11.9634(2)
_cell_length_c                   15.8477(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.674(1)
_cell_angle_gamma                90.00
_cell_volume                     3772.05(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6839
_cell_measurement_temperature    180(2)
_cell_measurement_theta_min      4.29
_cell_measurement_theta_max      73.39
_exptl_absorpt_coefficient_mu    4.945
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15242
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.75
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6079
_reflns_number_total             7278
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0748P)²+5.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1545
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 two equally occupied orientations, which were modelled using the fixed 
 restraints C---S = 1.82(2), C---C = 1.52(2), 1,3-C---C---C = 2.48(2) and 
 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions are also disordered over 
 two sites, one of which was modelled using a common, fully occupied B atom. 
 The refined restraints B---F = 1.39(2) and F...F = 2.27(2) Å were applied 
 to those residues. Finally, the acetonitrile molecule is also disordered 
 and was refined with three sites with occupancies of 0.40, 0.40 and 0.20. 
 These were modelled with the fixed restraints C---C = 1.48(2), C---N = 
 1.15(2) and 1,3-C...N = 2.63(2) Å. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms 
 were placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38536 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38536 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.262293 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.262293 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38536 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38536 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.262293 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.262293 with sigma of 0.02
 C52A-C53A = C52B-C53B = C52C-C53C
 1.48 with sigma of 0.02
 C53A-N54A = C53B-N54B = C53C-N54C
 1.15 with sigma of 0.02
 C52A-N54A = C52B-N54B = C52C-N54C
 2.63 with sigma of 0.02
 S38-C39A = S38-C39B
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B
 2.83 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C39B(0.5) H39B(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) F43B(0.5) F44B(0.5) F45B(0.5)
 F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5) F51A(0.5) B47B(0.5)
 F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) C52A(0.4) H52A(0.4) H52B(0.4)
 H52C(0.4) C53A(0.4) N54A(0.4) C52B(0.4) H52D(0.4) H52E(0.4) H52F(0.4)
 C53B(0.4) N54B(0.4) C52C(0.2) H52G(0.2) H52H(0.2) H52I(0.2) C53C(0.2) N54C(0.2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C52C(H52G,H52H,H52I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22192(2) 0.60524(4) 0.05620(3) 0.02600(15) Uani 1 1 d . . .
N2 N 0.11591(13) 0.6295(2) 0.03244(17) 0.0256(5) Uani 1 1 d . . .
C3 C 0.08809(15) 0.7070(3) -0.02271(19) 0.0245(6) Uani 1 1 d . . .
C4 C 0.02148(16) 0.7390(3) -0.0319(2) 0.0278(7) Uani 1 1 d . . .
H4 H 0.0034 0.7943 -0.0723 0.033 Uiso 1 1 calc R . .
C5 C -0.01810(16) 0.6870(3) 0.0207(2) 0.0282(7) Uani 1 1 d . . .
C6 C 0.01040(17) 0.6048(3) 0.0791(2) 0.0306(7) Uani 1 1 d . . .
H6 H -0.0155 0.5680 0.1155 0.037 Uiso 1 1 calc R . .
C7 C 0.07676(16) 0.5798(3) 0.0816(2) 0.0265(7) Uani 1 1 d . . .
N8 N 0.13447(13) 0.7561(2) -0.06869(17) 0.0259(6) Uani 1 1 d . . .
N9 N 0.20140(13) 0.7330(2) -0.04243(18) 0.0283(6) Uani 1 1 d . . .
C10 C 0.23313(17) 0.7969(3) -0.0905(2) 0.0361(8) Uani 1 1 d . . .
H10 H 0.2806 0.7997 -0.0863 0.043 Uiso 1 1 calc R . .
C11 C 0.18798(19) 0.8602(3) -0.1486(3) 0.0396(8) Uani 1 1 d . . .
H11 H 0.1986 0.9118 -0.1900 0.048 Uiso 1 1 calc R . .
C12 C 0.12565(18) 0.8318(3) -0.1332(2) 0.0325(7) Uani 1 1 d . . .
H12 H 0.0839 0.8599 -0.1621 0.039 Uiso 1 1 calc R . .
N13 N 0.11115(14) 0.4988(2) 0.13709(18) 0.0290(6) Uani 1 1 d . . .
N14 N 0.17879(14) 0.4861(2) 0.13870(18) 0.0311(6) Uani 1 1 d . . .
C15 C 0.1959(2) 0.4003(3) 0.1903(2) 0.0388(8) Uani 1 1 d . . .
H15 H 0.2402 0.3713 0.2038 0.047 Uiso 1 1 calc R . .
C16 C 0.1407(2) 0.3574(3) 0.2226(3) 0.0435(9) Uani 1 1 d . . .
H16 H 0.1404 0.2965 0.2610 0.052 Uiso 1 1 calc R . .
C17 C 0.0874(2) 0.4221(3) 0.1871(2) 0.0371(8) Uani 1 1 d . . .
H17 H 0.0422 0.4145 0.1959 0.045 Uiso 1 1 calc R . .
S18 S -0.10311(4) 0.71344(8) 0.01999(6) 0.0371(2) Uani 1 1 d . . .
C19 C -0.11983(17) 0.8470(3) -0.0346(2) 0.0364(8) Uani 1 1 d . . .
H19 H -0.1037 0.8442 -0.0908 0.044 Uiso 1 1 calc R . .
C20 C -0.0849(2) 0.9408(4) 0.0185(3) 0.0512(10) Uani 1 1 d . . .
H20A H -0.0946 1.0117 -0.0120 0.077 Uiso 1 1 calc R . .
H20B H -0.0363 0.9275 0.0287 0.077 Uiso 1 1 calc R . .
H20C H -0.1010 0.9442 0.0734 0.077 Uiso 1 1 calc R . .
C21 C -0.1960(2) 0.8606(4) -0.0501(3) 0.0570(12) Uani 1 1 d . . .
H21A H -0.2121 0.8610 0.0049 0.086 Uiso 1 1 calc R . .
H21B H -0.2168 0.7983 -0.0851 0.086 Uiso 1 1 calc R . .
H21C H -0.2082 0.9313 -0.0800 0.086 Uiso 1 1 calc R . .
N22 N 0.32488(13) 0.5806(2) 0.10798(16) 0.0239(5) Uani 1 1 d . . .
C23 C 0.36134(15) 0.5031(3) 0.0760(2) 0.0238(6) Uani 1 1 d . . .
C24 C 0.42728(16) 0.4807(3) 0.1086(2) 0.0288(7) Uani 1 1 d . . .
H24 H 0.4517 0.4253 0.0838 0.035 Uiso 1 1 calc R . .
C25 C 0.45732(16) 0.5426(3) 0.1800(2) 0.0292(7) Uani 1 1 d D A .
C26 C 0.42053(16) 0.6254(3) 0.2135(2) 0.0286(7) Uani 1 1 d . . .
H26 H 0.4399 0.6693 0.2613 0.034 Uiso 1 1 calc R . .
C27 C 0.35452(15) 0.6406(3) 0.1742(2) 0.0240(6) Uani 1 1 d . . .
N28 N 0.32463(13) 0.4477(2) 0.00460(17) 0.0263(6) Uani 1 1 d . . .
N29 N 0.25902(13) 0.4782(2) -0.02213(17) 0.0263(6) Uani 1 1 d . . .
C30 C 0.23819(17) 0.4163(3) -0.0906(2) 0.0320(7) Uani 1 1 d . . .
H30 H 0.1943 0.4197 -0.1234 0.038 Uiso 1 1 calc R . .
C31 C 0.28889(19) 0.3453(3) -0.1084(2) 0.0406(9) Uani 1 1 d . . .
H31 H 0.2861 0.2921 -0.1534 0.049 Uiso 1 1 calc R . .
C32 C 0.34372(19) 0.3686(3) -0.0472(2) 0.0375(8) Uani 1 1 d . . .
H32 H 0.3870 0.3354 -0.0423 0.045 Uiso 1 1 calc R . .
N33 N 0.31220(13) 0.7228(2) 0.19963(17) 0.0268(6) Uani 1 1 d . . .
N34 N 0.24784(14) 0.7303(2) 0.15558(18) 0.0304(6) Uani 1 1 d . . .
C35 C 0.22161(19) 0.8181(3) 0.1887(2) 0.0363(8) Uani 1 1 d . . .
H35 H 0.1770 0.8444 0.1709 0.044 Uiso 1 1 calc R . .
C36 C 0.2681(2) 0.8669(3) 0.2532(3) 0.0395(8) Uani 1 1 d . . .
H36 H 0.2613 0.9308 0.2863 0.047 Uiso 1 1 calc R . .
C37 C 0.32496(18) 0.8051(3) 0.2591(2) 0.0339(8) Uani 1 1 d . . .
H37 H 0.3659 0.8170 0.2974 0.041 Uiso 1 1 calc R . .
S38 S 0.53996(4) 0.50672(9) 0.22198(7) 0.0446(3) Uani 1 1 d D . .
C39A C 0.5659(4) 0.5974(7) 0.3135(5) 0.0285(18) Uiso 0.50 1 d PD A 1
H39A H 0.5285 0.6052 0.3472 0.034 Uiso 0.50 1 calc PR A 1
C40A C 0.5838(5) 0.7114(8) 0.2813(7) 0.050(2) Uiso 0.50 1 d PD A 1
H40A H 0.5439 0.7447 0.2466 0.075 Uiso 0.50 1 calc PR A 1
H40B H 0.6192 0.7028 0.2463 0.075 Uiso 0.50 1 calc PR A 1
H40C H 0.5999 0.7601 0.3301 0.075 Uiso 0.50 1 calc PR A 1
C41A C 0.6268(4) 0.5445(7) 0.3688(5) 0.0394(18) Uiso 0.50 1 d PD A 1
H41A H 0.6144 0.4714 0.3892 0.059 Uiso 0.50 1 calc PR A 1
H41B H 0.6426 0.5930 0.4179 0.059 Uiso 0.50 1 calc PR A 1
H41C H 0.6628 0.5351 0.3348 0.059 Uiso 0.50 1 calc PR A 1
C39B C 0.5685(4) 0.6226(7) 0.2961(6) 0.036(2) Uiso 0.50 1 d PD A 2
H39B H 0.5351 0.6330 0.3354 0.043 Uiso 0.50 1 calc PR A 2
C40B C 0.5761(5) 0.7299(8) 0.2522(6) 0.047(2) Uiso 0.50 1 d PD A 2
H40D H 0.5327 0.7522 0.2191 0.070 Uiso 0.50 1 calc PR A 2
H40E H 0.6089 0.7209 0.2135 0.070 Uiso 0.50 1 calc PR A 2
H40F H 0.5918 0.7876 0.2947 0.070 Uiso 0.50 1 calc PR A 2
C41B C 0.6339(5) 0.5795(9) 0.3482(6) 0.052(2) Uiso 0.50 1 d PD A 2
H41D H 0.6257 0.5078 0.3745 0.078 Uiso 0.50 1 calc PR A 2
H41E H 0.6508 0.6337 0.3931 0.078 Uiso 0.50 1 calc PR A 2
H41F H 0.6673 0.5694 0.3105 0.078 Uiso 0.50 1 calc PR A 2
B42 B 0.4393(2) 0.7658(4) 0.4763(3) 0.0392(9) Uani 1 1 d D . .
F43A F 0.4945(2) 0.8162(4) 0.5288(3) 0.0377(11) Uiso 0.50 1 d PD B 1
F44A F 0.3858(3) 0.8362(4) 0.4556(3) 0.0426(12) Uiso 0.50 1 d PD B 1
F45A F 0.4167(5) 0.6803(8) 0.5220(6) 0.100(4) Uiso 0.50 1 d PD B 1
F46A F 0.4640(3) 0.7275(5) 0.4049(3) 0.0550(13) Uiso 0.50 1 d PD B 1
F43B F 0.5016(4) 0.8022(8) 0.5066(6) 0.103(4) Uiso 0.50 1 d PD B 2
F44B F 0.4022(3) 0.8621(5) 0.4431(4) 0.0508(14) Uiso 0.50 1 d PD B 2
F45B F 0.4122(4) 0.7084(7) 0.5385(5) 0.068(2) Uiso 0.50 1 d PD B 2
F46B F 0.4407(3) 0.6888(5) 0.4111(4) 0.0650(16) Uiso 0.50 1 d PD B 2
B47A B 0.0752(5) 0.9853(9) 0.2274(6) 0.036(3) Uiso 0.50 1 d PD C 1
F48A F 0.1389(3) 1.0351(5) 0.2243(4) 0.0412(15) Uiso 0.50 1 d PD C 1
F49A F 0.0213(3) 1.0602(5) 0.2039(4) 0.0466(16) Uiso 0.50 1 d PD C 1
F50A F 0.0703(3) 0.9392(5) 0.3043(4) 0.0460(16) Uiso 0.50 1 d PD C 1
F51A F 0.0662(3) 0.8980(5) 0.1744(4) 0.0496(15) Uiso 0.50 1 d PD C 1
B47B B 0.0797(5) 1.0095(9) 0.2296(6) 0.031(3) Uiso 0.50 1 d PD D 2
F48B F 0.1388(3) 1.0664(6) 0.2355(4) 0.0520(18) Uiso 0.50 1 d PD D 2
F49B F 0.0302(3) 1.0892(6) 0.2140(4) 0.0524(18) Uiso 0.50 1 d PD D 2
F50B F 0.0819(3) 0.9665(5) 0.3136(3) 0.0430(15) Uiso 0.50 1 d PD D 2
F51B F 0.0740(3) 0.9313(5) 0.1618(4) 0.0524(16) Uiso 0.50 1 d PD D 2
C52A C 0.5582(8) 0.566(2) 0.5896(13) 0.070(8) Uiso 0.40 1 d PD E 1
H52A H 0.5566 0.6188 0.5421 0.105 Uiso 0.40 1 calc PR E 1
H52B H 0.5314 0.5951 0.6309 0.105 Uiso 0.40 1 calc PR E 1
H52C H 0.5398 0.4938 0.5676 0.105 Uiso 0.40 1 calc PR E 1
C53A C 0.6289(8) 0.5508(16) 0.6324(11) 0.040(4) Uiso 0.40 1 d PD E 1
N54A N 0.6792(6) 0.5294(11) 0.6733(8) 0.056(3) Uiso 0.40 1 d PD E 1
C52B C 0.5647(7) 0.5576(16) 0.5747(14) 0.045(4) Uiso 0.40 1 d PD F 2
H52D H 0.5531 0.6327 0.5521 0.068 Uiso 0.40 1 calc PR F 2
H52E H 0.5368 0.5390 0.6177 0.068 Uiso 0.40 1 calc PR F 2
H52F H 0.5566 0.5032 0.5279 0.068 Uiso 0.40 1 calc PR F 2
C53B C 0.6361(7) 0.5548(15) 0.6143(10) 0.050(5) Uiso 0.40 1 d PD F 2
N54B N 0.6896(6) 0.5609(13) 0.6486(9) 0.077(4) Uiso 0.40 1 d PD F 2
C52C C 0.5764(14) 0.565(3) 0.5504(15) 0.060(9) Uiso 0.20 1 d PD G 3
H52G H 0.5338 0.6048 0.5486 0.089 Uiso 0.20 1 calc PR G 3
H52H H 0.5673 0.4858 0.5370 0.089 Uiso 0.20 1 calc PR G 3
H52I H 0.6012 0.5974 0.5083 0.089 Uiso 0.20 1 calc PR G 3
C53C C 0.6174(13) 0.575(3) 0.6380(16) 0.051(9) Uiso 0.20 1 d PD G 3
N54C N 0.6660(10) 0.577(2) 0.6891(13) 0.058(5) Uiso 0.20 1 d PD G 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 N2 2.129(3) . ?
Fe1 N9 2.176(3) . ?
Fe1 N14 2.210(3) . ?
Fe1 N22 2.122(3) . ?
Fe1 N29 2.173(3) . ?
Fe1 N34 2.172(3) . ?
N2 C3 1.332(4) . ?
N2 C7 1.339(4) . ?
C3 C4 1.382(4) . ?
C3 N8 1.407(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(5) . ?
C5 C6 1.405(5) . ?
C5 S18 1.743(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(5) . ?
C7 N13 1.410(4) . ?
N8 N9 1.373(4) . ?
N8 C12 1.355(4) . ?
N9 C10 1.319(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.370(4) . ?
N13 C17 1.352(5) . ?
N14 C15 1.321(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(6) . ?
C17 H17 0.9500 . ?
S18 C19 1.821(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.505(6) . ?
C19 C21 1.525(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.336(4) . ?
N22 C27 1.328(4) . ?
C23 C24 1.371(4) . ?
C23 N28 1.409(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.402(5) . ?
C25 C26 1.395(5) . ?
C25 S38 1.742(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C27 N33 1.405(4) . ?
N28 N29 1.370(4) . ?
N28 C32 1.351(4) . ?
N29 C30 1.323(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.370(4) . ?
N33 C37 1.357(4) . ?
N34 C35 1.324(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.356(5) . ?
C37 H37 0.9500 . ?
S38 C39A 1.816(7) . ?
S38 C39B 1.846(8) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.521(11) . ?
C39A C41A 1.523(10) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.481(11) . ?
C39B C41B 1.523(11) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
B42 F43A 1.410(6) . ?
B42 F44A 1.365(6) . ?
B42 F45A 1.374(9) . ?
B42 F46A 1.389(6) . ?
B42 F43B 1.342(9) . ?
B42 F44B 1.425(7) . ?
B42 F45B 1.387(8) . ?
B42 F46B 1.388(7) . ?
B47A F48A 1.424(11) . ?
B47A F49A 1.410(11) . ?
B47A F50A 1.357(11) . ?
B47A F51A 1.334(11) . ?
B47B F48B 1.363(11) . ?
B47B F49B 1.373(11) . ?
B47B F50B 1.421(10) . ?
B47B F51B 1.414(11) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C53A 1.484(14) . ?
C53A N54A 1.138(12) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B C53B 1.473(13) . ?
C53B N54B 1.126(13) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C C53C 1.497(17) . ?
C53C N54C 1.163(16) . ?

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
N2 Fe1 N9 73.32(10) . . ?
N2 Fe1 N14 73.05(10) . . ?
N2 Fe1 N29 115.25(10) . . ?
N2 Fe1 N34 98.45(10) . . ?
N9 Fe1 N14 146.31(10) . . ?
N22 Fe1 N2 167.62(10) . . ?
N22 Fe1 N9 115.53(10) . . ?
N22 Fe1 N14 98.00(10) . . ?
N22 Fe1 N29 73.44(10) . . ?
N22 Fe1 N34 73.40(10) . . ?
N29 Fe1 N9 97.07(10) . . ?
N29 Fe1 N14 95.42(11) . . ?
N34 Fe1 N9 91.75(11) . . ?
N34 Fe1 N14 94.95(11) . . ?
N34 Fe1 N29 146.30(10) . . ?
C3 N2 Fe1 120.7(2) . . ?
C3 N2 C7 117.8(3) . . ?
C7 N2 Fe1 120.7(2) . . ?
N2 C3 C4 123.9(3) . . ?
N2 C3 N8 112.7(3) . . ?
C4 C3 N8 123.4(3) . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.3(3) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 S18 125.3(3) . . ?
C6 C5 S18 115.1(3) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.6(3) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C6 123.8(3) . . ?
N2 C7 N13 113.0(3) . . ?
C6 C7 N13 123.1(3) . . ?
N9 N8 C3 117.7(3) . . ?
C12 N8 C3 130.9(3) . . ?
C12 N8 N9 111.1(3) . . ?
N8 N9 Fe1 114.7(2) . . ?
C10 N9 Fe1 140.4(2) . . ?
C10 N9 N8 104.9(3) . . ?
N9 C10 H10 124.2 . . ?
N9 C10 C11 111.5(3) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 H11 127.3 . . ?
C12 C11 C10 105.3(3) . . ?
C12 C11 H11 127.3 . . ?
N8 C12 C11 107.1(3) . . ?
N8 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 118.2(3) . . ?
C17 N13 C7 130.2(3) . . ?
C17 N13 N14 111.4(3) . . ?
N13 N14 Fe1 114.1(2) . . ?
C15 N14 Fe1 141.2(3) . . ?
C15 N14 N13 104.7(3) . . ?
N14 C15 H15 124.1 . . ?
N14 C15 C16 111.7(3) . . ?
C16 C15 H15 124.1 . . ?
C15 C16 H16 127.4 . . ?
C17 C16 C15 105.2(3) . . ?
C17 C16 H16 127.4 . . ?
N13 C17 C16 107.0(3) . . ?
N13 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C5 S18 C19 105.42(16) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 110.9(3) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 112.1(4) . . ?
C21 C19 S18 105.8(3) . . ?
C21 C19 H19 109.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.0(2) . . ?
C27 N22 Fe1 120.8(2) . . ?
C27 N22 C23 118.1(3) . . ?
N22 C23 C24 123.7(3) . . ?
N22 C23 N28 112.5(3) . . ?
C24 C23 N28 123.9(3) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.5(3) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 S38 115.7(3) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 S38 124.5(3) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.1(3) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 123.8(3) . . ?
N22 C27 N33 112.9(3) . . ?
C26 C27 N33 123.2(3) . . ?
N29 N28 C23 118.3(3) . . ?
C32 N28 C23 130.7(3) . . ?
C32 N28 N29 111.0(3) . . ?
N28 N29 Fe1 114.66(19) . . ?
C30 N29 Fe1 140.1(2) . . ?
C30 N29 N28 105.2(3) . . ?
N29 C30 H30 124.3 . . ?
N29 C30 C31 111.4(3) . . ?
C31 C30 H30 124.3 . . ?
C30 C31 H31 127.3 . . ?
C32 C31 C30 105.4(3) . . ?
C32 C31 H31 127.3 . . ?
N28 C32 C31 107.1(3) . . ?
N28 C32 H32 126.5 . . ?
C31 C32 H32 126.5 . . ?
N34 N33 C27 118.0(3) . . ?
C37 N33 C27 130.8(3) . . ?
C37 N33 N34 111.0(3) . . ?
N33 N34 Fe1 114.60(19) . . ?
C35 N34 Fe1 140.4(2) . . ?
C35 N34 N33 105.0(3) . . ?
N34 C35 H35 124.5 . . ?
N34 C35 C36 111.0(3) . . ?
C36 C35 H35 124.5 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.2(3) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 H37 126.6 . . ?
C36 C37 N33 106.8(3) . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39A 106.6(3) . . ?
C25 S38 C39B 103.6(3) . . ?
S38 C39A H39A 109.9 . . ?
C40A C39A S38 108.7(6) . . ?
C40A C39A H39A 109.9 . . ?
C40A C39A C41A 110.5(7) . . ?
C41A C39A S38 107.9(5) . . ?
C41A C39A H39A 109.9 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38 C39B H39B 108.6 . . ?
C40B C39B S38 113.4(6) . . ?
C40B C39B H39B 108.6 . . ?
C40B C39B C41B 113.5(8) . . ?
C41B C39B S38 103.9(6) . . ?
C41B C39B H39B 108.6 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F44A B42 F43A 113.2(4) . . ?
F44A B42 F45A 105.5(6) . . ?
F44A B42 F46A 112.7(4) . . ?
F45A B42 F43A 107.8(5) . . ?
F45A B42 F46A 112.3(6) . . ?
F46A B42 F43A 105.4(4) . . ?
F43B B42 F44B 105.8(6) . . ?
F43B B42 F45B 111.4(6) . . ?
F43B B42 F46B 110.3(6) . . ?
F45B B42 F44B 114.6(5) . . ?
F45B B42 F46B 105.1(5) . . ?
F46B B42 F44B 109.7(4) . . ?
F49A B47A F48A 112.7(8) . . ?
F50A B47A F48A 113.8(8) . . ?
F50A B47A F49A 109.0(8) . . ?
F51A B47A F48A 109.5(8) . . ?
F51A B47A F49A 108.3(8) . . ?
F51A B47A F50A 103.0(8) . . ?
F48B B47B F49B 105.5(8) . . ?
F48B B47B F50B 103.1(7) . . ?
F48B B47B F51B 109.9(7) . . ?
F49B B47B F50B 109.1(7) . . ?
F49B B47B F51B 111.1(7) . . ?
F51B B47B F50B 117.3(8) . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C53A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N54A C53A C52A 170(2) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B C52B H52D 109.5 . . ?
C53B C52B H52E 109.5 . . ?
C53B C52B H52F 109.5 . . ?
N54B C53B C52B 174(2) . . ?
C53C C52C H52G 109.5 . . ?
C53C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C53C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N54C C53C C52C 157(3) . . ?

####################################################################### 
# 
# 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_acn210a
_database_code_depnum_ccdc_archive 'CCDC 1976604'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1801(3)
_cell_length_b                   11.9865(2)
_cell_length_c                   15.9254(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.798(1)
_cell_angle_gamma                90.00
_cell_volume                     3795.99(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6579
_cell_measurement_temperature    210(2)
_cell_measurement_theta_min      4.29
_cell_measurement_theta_max      73.72
_exptl_absorpt_coefficient_mu    4.913
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15289
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.84
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      210(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5862
_reflns_number_total             7318
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7318
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0964P)²+4.6450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1847
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 two equally occupied orientations, which were modelled using the fixed 
 restraints C---S = 1.82(2), C---C = 1.52(2), 1,3-C---C---C = 2.48(2) and 
 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions are also disordered over 
 two sites, one of which was modelled using a common, fully occupied B atom. 
 The refined restraints B---F = 1.38(2) and F...F = 2.25(2) Å were applied 
 to those residues. Finally, the acetonitrile molecule is also disordered 
 and was refined with three sites with occupancies of 0.40, 0.40 and 0.20. 
 These were modelled with the fixed restraints C---C = 1.48(2), C---N = 
 1.15(2) and 1,3-C...N = 2.63(2) Å. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms 
 were placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38143 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38143 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.255875 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.255875 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38143 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38143 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.255875 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.255875 with sigma of 0.02
 C52A-C53A = C52B-C53B = C52C-C53C
 1.48 with sigma of 0.02
 C53A-N54A = C53B-N54B = C53C-N54C
 1.15 with sigma of 0.02
 C52A-N54A = C52B-N54B = C52C-N54C
 2.63 with sigma of 0.02
 S38-C39A = S38-C39B
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B
 2.83 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C39B(0.5) H39B(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) F43B(0.5) F44B(0.5) F45B(0.5)
 F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5) F51A(0.5) B47B(0.5)
 F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) C52A(0.4) H52A(0.4) H52B(0.4)
 H52C(0.4) C53A(0.4) N54A(0.4) C52B(0.4) H52D(0.4) H52E(0.4) H52F(0.4)
 C53B(0.4) N54B(0.4) C52C(0.2) H52G(0.2) H52H(0.2) H52I(0.2) C53C(0.2) N54C(0.2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C52C(H52G,H52H,H52I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22191(3) 0.60599(5) 0.05629(4) 0.03171(18) Uani 1 1 d . . .
N2 N 0.11570(14) 0.6297(3) 0.0323(2) 0.0305(6) Uani 1 1 d . . .
C3 C 0.08779(17) 0.7074(3) -0.0225(2) 0.0304(7) Uani 1 1 d . . .
C4 C 0.02137(18) 0.7392(3) -0.0318(2) 0.0343(8) Uani 1 1 d . . .
H4 H 0.0033 0.7942 -0.0722 0.041 Uiso 1 1 calc R . .
C5 C -0.01815(18) 0.6875(3) 0.0205(3) 0.0348(8) Uani 1 1 d . . .
C6 C 0.01054(19) 0.6056(3) 0.0789(3) 0.0374(8) Uani 1 1 d . . .
H6 H -0.0153 0.5692 0.1153 0.045 Uiso 1 1 calc R . .
C7 C 0.07672(18) 0.5804(3) 0.0815(2) 0.0318(7) Uani 1 1 d . . .
N8 N 0.13437(14) 0.7557(3) -0.06830(19) 0.0313(6) Uani 1 1 d . . .
N9 N 0.20108(15) 0.7329(3) -0.0422(2) 0.0345(7) Uani 1 1 d . . .
C10 C 0.2326(2) 0.7963(4) -0.0907(3) 0.0430(9) Uani 1 1 d . . .
H10 H 0.2801 0.7987 -0.0870 0.052 Uiso 1 1 calc R . .
C11 C 0.1875(2) 0.8592(4) -0.1480(3) 0.0480(10) Uani 1 1 d . . .
H11 H 0.1981 0.9108 -0.1890 0.058 Uiso 1 1 calc R . .
C12 C 0.1250(2) 0.8311(4) -0.1331(2) 0.0391(9) Uani 1 1 d . . .
H12 H 0.0832 0.8587 -0.1621 0.047 Uiso 1 1 calc R . .
N13 N 0.11130(16) 0.4999(3) 0.1367(2) 0.0351(7) Uani 1 1 d . . .
N14 N 0.17897(16) 0.4874(3) 0.1384(2) 0.0373(7) Uani 1 1 d . . .
C15 C 0.1962(2) 0.4027(4) 0.1903(3) 0.0466(10) Uani 1 1 d . . .
H15 H 0.2406 0.3742 0.2042 0.056 Uiso 1 1 calc R . .
C16 C 0.1410(3) 0.3595(4) 0.2226(3) 0.0525(11) Uani 1 1 d . . .
H16 H 0.1408 0.2989 0.2610 0.063 Uiso 1 1 calc R . .
C17 C 0.0878(2) 0.4238(4) 0.1869(3) 0.0451(10) Uani 1 1 d . . .
H17 H 0.0426 0.4163 0.1956 0.054 Uiso 1 1 calc R . .
S18 S -0.10320(5) 0.71377(9) 0.01957(8) 0.0454(3) Uani 1 1 d . . .
C19 C -0.1201(2) 0.8465(4) -0.0349(3) 0.0438(10) Uani 1 1 d . . .
H19 H -0.1037 0.8437 -0.0907 0.053 Uiso 1 1 calc R . .
C20 C -0.0856(3) 0.9409(4) 0.0179(4) 0.0617(13) Uani 1 1 d . . .
H20A H -0.0951 1.0113 -0.0130 0.093 Uiso 1 1 calc R . .
H20B H -0.0370 0.9278 0.0291 0.093 Uiso 1 1 calc R . .
H20C H -0.1024 0.9449 0.0721 0.093 Uiso 1 1 calc R . .
C21 C -0.1964(2) 0.8595(5) -0.0510(4) 0.0693(16) Uani 1 1 d . . .
H21A H -0.2125 0.8622 0.0036 0.104 Uiso 1 1 calc R . .
H21B H -0.2169 0.7959 -0.0844 0.104 Uiso 1 1 calc R . .
H21C H -0.2087 0.9287 -0.0826 0.104 Uiso 1 1 calc R . .
N22 N 0.32505(14) 0.5821(2) 0.10817(19) 0.0286(6) Uani 1 1 d . . .
C23 C 0.36164(17) 0.5047(3) 0.0764(2) 0.0288(7) Uani 1 1 d . . .
C24 C 0.42720(18) 0.4823(3) 0.1095(2) 0.0342(8) Uani 1 1 d . . .
H24 H 0.4515 0.4263 0.0853 0.041 Uiso 1 1 calc R . .
C25 C 0.45761(18) 0.5445(3) 0.1803(2) 0.0359(8) Uani 1 1 d D A .
C26 C 0.42047(19) 0.6268(3) 0.2136(2) 0.0347(8) Uani 1 1 d . . .
H26 H 0.4396 0.6704 0.2614 0.042 Uiso 1 1 calc R . .
C27 C 0.35463(17) 0.6420(3) 0.1740(2) 0.0286(7) Uani 1 1 d . . .
N28 N 0.32480(15) 0.4494(3) 0.00537(19) 0.0316(6) Uani 1 1 d . . .
N29 N 0.25929(14) 0.4790(3) -0.02156(19) 0.0320(7) Uani 1 1 d . . .
C30 C 0.2384(2) 0.4176(4) -0.0895(2) 0.0387(9) Uani 1 1 d . . .
H30 H 0.1945 0.4208 -0.1223 0.046 Uiso 1 1 calc R . .
C31 C 0.2895(2) 0.3471(4) -0.1070(3) 0.0482(11) Uani 1 1 d . . .
H31 H 0.2868 0.2940 -0.1518 0.058 Uiso 1 1 calc R . .
C32 C 0.3442(2) 0.3704(4) -0.0462(3) 0.0446(10) Uani 1 1 d . . .
H32 H 0.3876 0.3375 -0.0411 0.054 Uiso 1 1 calc R . .
N33 N 0.31219(15) 0.7237(3) 0.1991(2) 0.0333(7) Uani 1 1 d . . .
N34 N 0.24770(16) 0.7310(3) 0.1552(2) 0.0361(7) Uani 1 1 d . . .
C35 C 0.2214(2) 0.8182(4) 0.1885(3) 0.0429(9) Uani 1 1 d . . .
H35 H 0.1767 0.8441 0.1709 0.051 Uiso 1 1 calc R . .
C36 C 0.2675(2) 0.8670(4) 0.2526(3) 0.0474(10) Uani 1 1 d . . .
H36 H 0.2605 0.9304 0.2858 0.057 Uiso 1 1 calc R . .
C37 C 0.3245(2) 0.8060(4) 0.2584(3) 0.0408(9) Uani 1 1 d . . .
H37 H 0.3654 0.8184 0.2967 0.049 Uiso 1 1 calc R . .
S38 S 0.54011(5) 0.50841(10) 0.22249(8) 0.0538(3) Uani 1 1 d D . .
C39A C 0.5657(4) 0.5970(8) 0.3152(6) 0.037(2) Uiso 0.50 1 d PD A 1
H39A H 0.5280 0.6048 0.3483 0.044 Uiso 0.50 1 calc PR A 1
C40A C 0.5850(6) 0.7111(9) 0.2842(8) 0.061(3) Uiso 0.50 1 d PD A 1
H40A H 0.5456 0.7456 0.2494 0.092 Uiso 0.50 1 calc PR A 1
H40B H 0.6206 0.7020 0.2499 0.092 Uiso 0.50 1 calc PR A 1
H40C H 0.6012 0.7588 0.3333 0.092 Uiso 0.50 1 calc PR A 1
C41A C 0.6262(5) 0.5423(8) 0.3699(6) 0.047(2) Uiso 0.50 1 d PD A 1
H41A H 0.6131 0.4695 0.3898 0.071 Uiso 0.50 1 calc PR A 1
H41B H 0.6425 0.5900 0.4190 0.071 Uiso 0.50 1 calc PR A 1
H41C H 0.6620 0.5322 0.3360 0.071 Uiso 0.50 1 calc PR A 1
C39B C 0.5688(5) 0.6237(8) 0.2969(6) 0.042(2) Uiso 0.50 1 d PD A 2
H39B H 0.5356 0.6343 0.3362 0.051 Uiso 0.50 1 calc PR A 2
C40B C 0.5767(6) 0.7309(9) 0.2524(8) 0.061(3) Uiso 0.50 1 d PD A 2
H40D H 0.5332 0.7533 0.2193 0.092 Uiso 0.50 1 calc PR A 2
H40E H 0.6094 0.7213 0.2140 0.092 Uiso 0.50 1 calc PR A 2
H40F H 0.5926 0.7888 0.2945 0.092 Uiso 0.50 1 calc PR A 2
C41B C 0.6342(6) 0.5798(10) 0.3477(8) 0.065(3) Uiso 0.50 1 d PD A 2
H41D H 0.6259 0.5083 0.3738 0.097 Uiso 0.50 1 calc PR A 2
H41E H 0.6518 0.6336 0.3923 0.097 Uiso 0.50 1 calc PR A 2
H41F H 0.6670 0.5693 0.3096 0.097 Uiso 0.50 1 calc PR A 2
B42 B 0.4394(2) 0.7668(4) 0.4749(3) 0.0458(11) Uani 1 1 d D . .
F43A F 0.4947(3) 0.8163(5) 0.5272(4) 0.0466(13) Uiso 0.50 1 d PD B 1
F44A F 0.3862(3) 0.8373(5) 0.4541(4) 0.0527(15) Uiso 0.50 1 d PD B 1
F45A F 0.4156(6) 0.6822(9) 0.5198(7) 0.121(5) Uiso 0.50 1 d PD B 1
F46A F 0.4642(3) 0.7280(6) 0.4049(4) 0.0666(16) Uiso 0.50 1 d PD B 1
F43B F 0.5034(5) 0.7971(10) 0.5020(8) 0.136(5) Uiso 0.50 1 d PD B 2
F44B F 0.4044(4) 0.8639(6) 0.4421(4) 0.0647(18) Uiso 0.50 1 d PD B 2
F45B F 0.4130(5) 0.7120(8) 0.5380(6) 0.083(3) Uiso 0.50 1 d PD B 2
F46B F 0.4381(4) 0.6877(6) 0.4103(4) 0.078(2) Uiso 0.50 1 d PD B 2
B47A B 0.0752(5) 0.9864(10) 0.2284(7) 0.042(3) Uiso 0.50 1 d PD C 1
F48A F 0.1387(3) 1.0350(6) 0.2245(4) 0.0509(17) Uiso 0.50 1 d PD C 1
F49A F 0.0208(3) 1.0594(6) 0.2051(4) 0.059(2) Uiso 0.50 1 d PD C 1
F50A F 0.0703(4) 0.9405(6) 0.3043(4) 0.059(2) Uiso 0.50 1 d PD C 1
F51A F 0.0660(4) 0.8985(6) 0.1755(4) 0.0635(19) Uiso 0.50 1 d PD C 1
B47B B 0.0801(5) 1.0126(10) 0.2301(6) 0.037(3) Uiso 0.50 1 d PD D 2
F48B F 0.1391(3) 1.0691(7) 0.2366(5) 0.063(2) Uiso 0.50 1 d PD D 2
F49B F 0.0307(4) 1.0912(6) 0.2146(5) 0.063(2) Uiso 0.50 1 d PD D 2
F50B F 0.0824(3) 0.9687(6) 0.3136(4) 0.0518(18) Uiso 0.50 1 d PD D 2
F51B F 0.0747(4) 0.9350(6) 0.1629(4) 0.0637(19) Uiso 0.50 1 d PD D 2
C52A C 0.5575(8) 0.565(2) 0.5909(13) 0.068(6) Uiso 0.40 1 d PD E 1
H52A H 0.5493 0.6423 0.5713 0.102 Uiso 0.40 1 calc PR E 1
H52B H 0.5279 0.5469 0.6318 0.102 Uiso 0.40 1 calc PR E 1
H52C H 0.5482 0.5145 0.5421 0.102 Uiso 0.40 1 calc PR E 1
C53A C 0.6282(9) 0.5531(18) 0.6323(13) 0.048(5) Uiso 0.40 1 d PD E 1
N54A N 0.6787(7) 0.5295(13) 0.6733(10) 0.071(4) Uiso 0.40 1 d PD E 1
C52B C 0.5657(9) 0.559(2) 0.5722(18) 0.066(7) Uiso 0.40 1 d PD F 2
H52D H 0.5613 0.6083 0.5225 0.098 Uiso 0.40 1 calc PR F 2
H52E H 0.5386 0.5884 0.6128 0.098 Uiso 0.40 1 calc PR F 2
H52F H 0.5498 0.4841 0.5541 0.098 Uiso 0.40 1 calc PR F 2
C53B C 0.6367(8) 0.5533(18) 0.6133(12) 0.062(6) Uiso 0.40 1 d PD F 2
N54B N 0.6903(8) 0.5623(16) 0.6466(12) 0.092(5) Uiso 0.40 1 d PD F 2
C52C C 0.5774(19) 0.563(4) 0.551(2) 0.082(14) Uiso 0.20 1 d PD G 3
H52G H 0.5482 0.4971 0.5483 0.123 Uiso 0.20 1 calc PR G 3
H52H H 0.6085 0.5535 0.5101 0.123 Uiso 0.20 1 calc PR G 3
H52I H 0.5500 0.6295 0.5361 0.123 Uiso 0.20 1 calc PR G 3
C53C C 0.6168(18) 0.575(4) 0.639(2) 0.077(15) Uiso 0.20 1 d PD G 3
N54C N 0.6642(13) 0.579(2) 0.6916(15) 0.067(6) Uiso 0.20 1 d PD G 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 N2 2.131(3) . ?
Fe1 N9 2.174(3) . ?
Fe1 N14 2.207(4) . ?
Fe1 N22 2.124(3) . ?
Fe1 N29 2.178(3) . ?
Fe1 N34 2.172(3) . ?
N2 C3 1.334(5) . ?
N2 C7 1.338(5) . ?
C3 C4 1.377(5) . ?
C3 N8 1.409(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(5) . ?
C5 C6 1.407(6) . ?
C5 S18 1.743(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(5) . ?
C7 N13 1.408(5) . ?
N8 N9 1.367(4) . ?
N8 C12 1.360(5) . ?
N9 C10 1.322(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(6) . ?
C12 H12 0.9500 . ?
N13 N14 1.369(4) . ?
N13 C17 1.351(5) . ?
N14 C15 1.318(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.402(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(7) . ?
C17 H17 0.9500 . ?
S18 C19 1.817(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.508(7) . ?
C19 C21 1.526(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.337(5) . ?
N22 C27 1.325(5) . ?
C23 C24 1.365(5) . ?
C23 N28 1.410(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(5) . ?
C25 C26 1.396(5) . ?
C25 S38 1.741(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(5) . ?
C27 N33 1.404(5) . ?
N28 N29 1.365(4) . ?
N28 C32 1.354(5) . ?
N29 C30 1.317(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(6) . ?
C32 H32 0.9500 . ?
N33 N34 1.371(4) . ?
N33 C37 1.359(5) . ?
N34 C35 1.324(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.352(6) . ?
C37 H37 0.9500 . ?
S38 C39A 1.820(8) . ?
S38 C39B 1.849(8) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.527(12) . ?
C39A C41A 1.523(11) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.490(13) . ?
C39B C41B 1.519(12) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
B42 F43A 1.406(7) . ?
B42 F44A 1.362(7) . ?
B42 F45A 1.372(10) . ?
B42 F46A 1.379(7) . ?
B42 F43B 1.341(10) . ?
B42 F44B 1.416(8) . ?
B42 F45B 1.380(9) . ?
B42 F46B 1.397(8) . ?
B47A F48A 1.418(12) . ?
B47A F49A 1.403(12) . ?
B47A F50A 1.348(11) . ?
B47A F51A 1.342(12) . ?
B47B F48B 1.358(12) . ?
B47B F49B 1.363(11) . ?
B47B F50B 1.424(11) . ?
B47B F51B 1.407(11) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C53A 1.473(14) . ?
C53A N54A 1.148(14) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B C53B 1.473(14) . ?
C53B N54B 1.125(14) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C C53C 1.501(18) . ?
C53C N54C 1.159(18) . ?

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
N2 Fe1 N9 73.30(11) . . ?
N2 Fe1 N14 72.99(12) . . ?
N2 Fe1 N29 115.24(11) . . ?
N2 Fe1 N34 98.48(12) . . ?
N9 Fe1 N14 146.23(11) . . ?
N9 Fe1 N29 96.99(12) . . ?
N22 Fe1 N2 167.61(12) . . ?
N22 Fe1 N9 115.55(11) . . ?
N22 Fe1 N14 98.06(11) . . ?
N22 Fe1 N29 73.49(11) . . ?
N22 Fe1 N34 73.31(11) . . ?
N29 Fe1 N14 95.52(12) . . ?
N34 Fe1 N9 91.93(13) . . ?
N34 Fe1 N14 94.82(13) . . ?
N34 Fe1 N29 146.27(11) . . ?
C3 N2 Fe1 120.7(2) . . ?
C3 N2 C7 117.8(3) . . ?
C7 N2 Fe1 120.7(2) . . ?
N2 C3 C4 124.0(3) . . ?
N2 C3 N8 112.4(3) . . ?
C4 C3 N8 123.6(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.3(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 S18 125.3(3) . . ?
C6 C5 S18 115.2(3) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.7(4) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 123.7(3) . . ?
N2 C7 N13 112.9(3) . . ?
C6 C7 N13 123.4(3) . . ?
N9 N8 C3 118.0(3) . . ?
C12 N8 C3 130.4(3) . . ?
C12 N8 N9 111.5(3) . . ?
N8 N9 Fe1 114.8(2) . . ?
C10 N9 Fe1 140.4(3) . . ?
C10 N9 N8 104.7(3) . . ?
N9 C10 H10 124.2 . . ?
N9 C10 C11 111.5(4) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 H11 127.1 . . ?
C12 C11 C10 105.8(4) . . ?
C12 C11 H11 127.1 . . ?
N8 C12 C11 106.5(4) . . ?
N8 C12 H12 126.8 . . ?
C11 C12 H12 126.8 . . ?
N14 N13 C7 118.3(3) . . ?
C17 N13 C7 130.2(3) . . ?
C17 N13 N14 111.3(3) . . ?
N13 N14 Fe1 114.1(2) . . ?
C15 N14 Fe1 141.3(3) . . ?
C15 N14 N13 104.6(3) . . ?
N14 C15 H15 124.0 . . ?
N14 C15 C16 111.9(4) . . ?
C16 C15 H15 124.0 . . ?
C15 C16 H16 127.6 . . ?
C17 C16 C15 104.9(4) . . ?
C17 C16 H16 127.6 . . ?
N13 C17 C16 107.2(4) . . ?
N13 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C5 S18 C19 105.43(19) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 111.1(3) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 111.9(4) . . ?
C21 C19 S18 105.7(3) . . ?
C21 C19 H19 109.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.9(2) . . ?
C27 N22 Fe1 120.9(2) . . ?
C27 N22 C23 118.1(3) . . ?
N22 C23 C24 123.5(3) . . ?
N22 C23 N28 112.4(3) . . ?
C24 C23 N28 124.1(3) . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.9(3) . . ?
C25 C24 H24 121.1 . . ?
C24 C25 S38 115.9(3) . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 S38 124.7(3) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.1(3) . . ?
C27 C26 H26 121.4 . . ?
N22 C27 C26 123.9(3) . . ?
N22 C27 N33 112.9(3) . . ?
C26 C27 N33 123.2(3) . . ?
N29 N28 C23 118.7(3) . . ?
C32 N28 C23 130.4(3) . . ?
C32 N28 N29 110.9(3) . . ?
N28 N29 Fe1 114.4(2) . . ?
C30 N29 Fe1 139.9(3) . . ?
C30 N29 N28 105.6(3) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 111.0(4) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 127.2 . . ?
C32 C31 C30 105.6(4) . . ?
C32 C31 H31 127.2 . . ?
N28 C32 C31 106.9(4) . . ?
N28 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N34 N33 C27 118.1(3) . . ?
C37 N33 C27 131.0(3) . . ?
C37 N33 N34 110.7(3) . . ?
N33 N34 Fe1 114.6(2) . . ?
C35 N34 Fe1 140.6(3) . . ?
C35 N34 N33 104.9(3) . . ?
N34 C35 H35 124.4 . . ?
N34 C35 C36 111.3(4) . . ?
C36 C35 H35 124.4 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.2(4) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 H37 126.5 . . ?
C36 C37 N33 107.0(4) . . ?
C36 C37 H37 126.5 . . ?
C25 S38 C39A 106.8(3) . . ?
C25 S38 C39B 103.7(3) . . ?
S38 C39A H39A 110.2 . . ?
C40A C39A S38 108.2(7) . . ?
C40A C39A H39A 110.2 . . ?
C41A C39A S38 107.6(6) . . ?
C41A C39A H39A 110.2 . . ?
C41A C39A C40A 110.3(8) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38 C39B H39B 109.0 . . ?
C40B C39B S38 112.8(7) . . ?
C40B C39B H39B 109.0 . . ?
C40B C39B C41B 113.5(9) . . ?
C41B C39B S38 103.4(7) . . ?
C41B C39B H39B 109.0 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F44A B42 F43A 113.3(5) . . ?
F44A B42 F45A 104.7(7) . . ?
F44A B42 F46A 113.0(5) . . ?
F45A B42 F43A 108.4(7) . . ?
F45A B42 F46A 112.3(7) . . ?
F46A B42 F43A 105.1(5) . . ?
F43B B42 F44B 106.8(7) . . ?
F43B B42 F45B 111.4(7) . . ?
F43B B42 F46B 108.5(7) . . ?
F45B B42 F44B 115.5(6) . . ?
F45B B42 F46B 104.6(6) . . ?
F46B B42 F44B 109.9(5) . . ?
F49A B47A F48A 113.9(9) . . ?
F50A B47A F48A 114.4(8) . . ?
F50A B47A F49A 108.5(8) . . ?
F51A B47A F48A 108.9(8) . . ?
F51A B47A F49A 107.8(9) . . ?
F51A B47A F50A 102.6(9) . . ?
F48B B47B F49B 105.9(9) . . ?
F48B B47B F50B 102.9(8) . . ?
F48B B47B F51B 110.0(8) . . ?
F49B B47B F50B 109.4(8) . . ?
F49B B47B F51B 111.0(8) . . ?
F51B B47B F50B 116.8(9) . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C53A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N54A C53A C52A 168(2) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B C52B H52D 109.5 . . ?
C53B C52B H52E 109.5 . . ?
C53B C52B H52F 109.5 . . ?
N54B C53B C52B 172(2) . . ?
C53C C52C H52G 109.5 . . ?
C53C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C53C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N54C C53C C52C 157(4) . . ?

####################################################################### 
# 
# 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_acn140a
_database_code_depnum_ccdc_archive 'CCDC 1976600'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.6351(2)
_cell_length_b                   12.2474(1)
_cell_length_c                   15.8336(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.671(1)
_cell_angle_gamma                90.00
_cell_volume                     3741.80(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7580
_cell_measurement_temperature    140(2)
_cell_measurement_theta_min      4.58
_cell_measurement_theta_max      73.60
_exptl_absorpt_coefficient_mu    4.985
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15079
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.77
_diffrn_reflns_theta_min         4.28
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6250
_reflns_number_total             7203
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0477P)²+3.9022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the two BF₄⁻ ions is disordered over two sites, whose occupancy
 ratio refined to 0.48:0.52. These were therefore modelled as equally 
 occupied, using the refined restraints B---F = 1.39(2) and F...F = 
 2.27(2) Å. All fully occupied non-H atoms were refined anisotropically, 
 and H atoms were placed in calculated positions and refined using a riding 
 model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38519 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38519 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.262015 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.262015 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5)
 F43B(0.5) F44B(0.5) F45B(0.5) F46B(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.224244(18) 0.62064(3) 0.06744(2) 0.01722(10) Uani 1 1 d . . .
N2 N 0.12679(10) 0.63990(17) 0.03745(13) 0.0199(4) Uani 1 1 d . . .
C3 C 0.09933(12) 0.7158(2) -0.01917(15) 0.0193(5) Uani 1 1 d . . .
C4 C 0.02997(12) 0.7428(2) -0.03535(16) 0.0211(5) Uani 1 1 d . . .
H4 H 0.0119 0.7963 -0.0769 0.025 Uiso 1 1 calc R . .
C5 C -0.01267(13) 0.6874(2) 0.01263(17) 0.0227(5) Uani 1 1 d . . .
C6 C 0.01553(13) 0.6074(2) 0.07265(17) 0.0239(5) Uani 1 1 d . . .
H6 H -0.0127 0.5688 0.1052 0.029 Uiso 1 1 calc R . .
C7 C 0.08487(13) 0.5871(2) 0.08241(16) 0.0209(5) Uani 1 1 d . . .
N8 N 0.15146(10) 0.76578(17) -0.05535(13) 0.0204(4) Uani 1 1 d . . .
N9 N 0.21914(10) 0.73751(17) -0.02018(13) 0.0201(4) Uani 1 1 d . . .
C10 C 0.25789(13) 0.8021(2) -0.05875(17) 0.0252(5) Uani 1 1 d . . .
H10 H 0.3071 0.8015 -0.0477 0.030 Uiso 1 1 calc R . .
C11 C 0.21704(15) 0.8716(2) -0.11808(19) 0.0307(6) Uani 1 1 d . . .
H11 H 0.2329 0.9251 -0.1534 0.037 Uiso 1 1 calc R . .
C12 C 0.14973(14) 0.8465(2) -0.11462(17) 0.0255(5) Uani 1 1 d . . .
H12 H 0.1095 0.8792 -0.1474 0.031 Uiso 1 1 calc R . .
N13 N 0.12316(11) 0.51354(18) 0.14047(14) 0.0226(4) Uani 1 1 d . . .
N14 N 0.19340(11) 0.51063(18) 0.14320(13) 0.0221(4) Uani 1 1 d . . .
C15 C 0.21683(14) 0.4328(2) 0.19875(17) 0.0269(6) Uani 1 1 d . . .
H15 H 0.2641 0.4119 0.2139 0.032 Uiso 1 1 calc R . .
C16 C 0.16248(15) 0.3851(2) 0.23240(19) 0.0330(6) Uani 1 1 d . . .
H16 H 0.1660 0.3280 0.2736 0.040 Uiso 1 1 calc R . .
C17 C 0.10369(14) 0.4374(2) 0.19395(18) 0.0285(6) Uani 1 1 d . . .
H17 H 0.0579 0.4234 0.2027 0.034 Uiso 1 1 calc R . .
S18 S -0.10177(3) 0.70815(6) 0.00320(5) 0.02886(16) Uani 1 1 d . . .
C19 C -0.11931(13) 0.8387(2) -0.05147(19) 0.0290(6) Uani 1 1 d . . .
H19 H -0.0993 0.8384 -0.1051 0.035 Uiso 1 1 calc R . .
C20 C -0.08789(17) 0.9320(3) 0.0059(2) 0.0423(8) Uani 1 1 d . . .
H20A H -0.0953 1.0008 -0.0260 0.063 Uiso 1 1 calc R . .
H20B H -0.0381 0.9195 0.0243 0.063 Uiso 1 1 calc R . .
H20C H -0.1100 0.9359 0.0565 0.063 Uiso 1 1 calc R . .
C21 C -0.19778(15) 0.8482(3) -0.0751(2) 0.0444(8) Uani 1 1 d . . .
H21A H -0.2176 0.8463 -0.0227 0.067 Uiso 1 1 calc R . .
H21B H -0.2161 0.7871 -0.1124 0.067 Uiso 1 1 calc R . .
H21C H -0.2101 0.9172 -0.1054 0.067 Uiso 1 1 calc R . .
N22 N 0.32033(10) 0.59873(17) 0.10864(13) 0.0190(4) Uani 1 1 d . . .
C23 C 0.35469(12) 0.5205(2) 0.07505(15) 0.0202(5) Uani 1 1 d . . .
C24 C 0.42236(13) 0.4931(2) 0.10841(16) 0.0228(5) Uani 1 1 d . . .
H24 H 0.4457 0.4376 0.0831 0.027 Uiso 1 1 calc R . .
C25 C 0.45548(13) 0.5504(2) 0.18122(17) 0.0248(5) Uani 1 1 d . . .
C26 C 0.42002(13) 0.6319(2) 0.21758(16) 0.0242(5) Uani 1 1 d . . .
H26 H 0.4414 0.6712 0.2672 0.029 Uiso 1 1 calc R . .
C27 C 0.35259(12) 0.6526(2) 0.17805(15) 0.0198(5) Uani 1 1 d . . .
N28 N 0.31199(10) 0.47229(17) 0.00439(13) 0.0204(4) Uani 1 1 d . . .
N29 N 0.24407(10) 0.50832(17) -0.01392(13) 0.0192(4) Uani 1 1 d . . .
C30 C 0.21509(13) 0.4535(2) -0.08326(16) 0.0220(5) Uani 1 1 d . . .
H30 H 0.1681 0.4612 -0.1111 0.026 Uiso 1 1 calc R . .
C31 C 0.26290(14) 0.3823(2) -0.11026(17) 0.0261(5) Uani 1 1 d . . .
H31 H 0.2546 0.3343 -0.1582 0.031 Uiso 1 1 calc R . .
C32 C 0.32404(14) 0.3962(2) -0.05347(17) 0.0252(5) Uani 1 1 d . . .
H32 H 0.3666 0.3597 -0.0544 0.030 Uiso 1 1 calc R . .
N33 N 0.30794(10) 0.72882(18) 0.20489(13) 0.0218(4) Uani 1 1 d . . .
N34 N 0.24031(10) 0.72947(18) 0.16021(13) 0.0215(4) Uani 1 1 d . . .
C35 C 0.20968(14) 0.8106(2) 0.19360(17) 0.0268(6) Uani 1 1 d . . .
H35 H 0.1625 0.8308 0.1757 0.032 Uiso 1 1 calc R . .
C36 C 0.25634(15) 0.8629(2) 0.25926(18) 0.0310(6) Uani 1 1 d . . .
H36 H 0.2469 0.9235 0.2927 0.037 Uiso 1 1 calc R . .
C37 C 0.31785(14) 0.8090(2) 0.26516(17) 0.0265(6) Uani 1 1 d . . .
H37 H 0.3597 0.8245 0.3041 0.032 Uiso 1 1 calc R . .
S38 S 0.54004(3) 0.50826(7) 0.22337(5) 0.03710(19) Uani 1 1 d . . .
C39 C 0.57043(14) 0.5973(3) 0.31482(19) 0.0335(7) Uani 1 1 d . . .
H39 H 0.5322 0.6081 0.3478 0.040 Uiso 1 1 calc R . .
C40 C 0.5925(2) 0.7076(3) 0.2856(3) 0.0584(10) Uani 1 1 d . . .
H40A H 0.6073 0.7546 0.3358 0.088 Uiso 1 1 calc R . .
H40B H 0.5535 0.7417 0.2472 0.088 Uiso 1 1 calc R . .
H40C H 0.6312 0.6979 0.2550 0.088 Uiso 1 1 calc R . .
C41 C 0.62982(16) 0.5360(3) 0.3711(2) 0.0485(9) Uani 1 1 d . . .
H41A H 0.6669 0.5231 0.3385 0.073 Uiso 1 1 calc R . .
H41B H 0.6128 0.4658 0.3886 0.073 Uiso 1 1 calc R . .
H41C H 0.6478 0.5796 0.4222 0.073 Uiso 1 1 calc R . .
B42A B 0.4531(5) 0.7706(10) 0.4759(6) 0.022(5) Uiso 0.50 1 d PD A 1
F43A F 0.5244(2) 0.7812(4) 0.4904(3) 0.0482(10) Uiso 0.50 1 d PD A 1
F44A F 0.4082(2) 0.8611(4) 0.4478(3) 0.0372(12) Uiso 0.50 1 d PD A 1
F45A F 0.4281(2) 0.7401(4) 0.5493(3) 0.0358(12) Uiso 0.50 1 d PD A 1
F46A F 0.4354(2) 0.6891(3) 0.4142(2) 0.0353(8) Uiso 0.50 1 d PD A 1
B42B B 0.4528(6) 0.7811(10) 0.4781(8) 0.035(6) Uiso 0.50 1 d PD B 2
F43B F 0.51631(18) 0.8155(3) 0.5229(2) 0.0344(8) Uiso 0.50 1 d PD B 2
F44B F 0.4245(2) 0.8739(4) 0.4419(3) 0.0354(12) Uiso 0.50 1 d PD B 2
F45B F 0.4211(3) 0.7188(5) 0.5324(4) 0.0550(17) Uiso 0.50 1 d PD B 2
F46B F 0.4634(3) 0.7157(4) 0.4100(3) 0.0558(12) Uiso 0.50 1 d PD B 2
B47 B 0.06351(17) 0.9909(3) 0.2267(2) 0.0372(8) Uani 1 1 d . . .
F48 F 0.12687(10) 1.0397(2) 0.22937(13) 0.0620(7) Uani 1 1 d . . .
F49 F 0.00923(9) 1.06427(17) 0.20252(13) 0.0490(5) Uani 1 1 d . . .
F50 F 0.06112(9) 0.95016(16) 0.30847(11) 0.0378(4) Uani 1 1 d . . .
F51 F 0.05670(12) 0.9049(2) 0.16872(14) 0.0698(8) Uani 1 1 d . . .
C52 C 0.5613(2) 0.5615(4) 0.5863(3) 0.0677(12) Uani 1 1 d . . .
H52A H 0.5613 0.4816 0.5838 0.102 Uiso 1 1 calc R . .
H52B H 0.5403 0.5909 0.5298 0.102 Uiso 1 1 calc R . .
H52C H 0.5345 0.5857 0.6292 0.102 Uiso 1 1 calc R . .
C53 C 0.63185(19) 0.6006(3) 0.6097(2) 0.0428(8) Uani 1 1 d . . .
N54 N 0.68745(19) 0.6295(3) 0.6269(2) 0.0679(11) 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 N2 1.899(2) . ?
Fe1 N9 1.983(2) . ?
Fe1 N14 1.972(2) . ?
Fe1 N22 1.898(2) . ?
Fe1 N29 1.972(2) . ?
Fe1 N34 1.965(2) . ?
N2 C3 1.334(3) . ?
N2 C7 1.349(3) . ?
C3 C4 1.378(3) . ?
C3 N8 1.402(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(4) . ?
C5 C6 1.405(4) . ?
C5 S18 1.747(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.364(4) . ?
C7 N13 1.402(3) . ?
N8 N9 1.386(3) . ?
N8 C12 1.359(3) . ?
N9 C10 1.322(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(4) . ?
C12 H12 0.9500 . ?
N13 N14 1.372(3) . ?
N13 C17 1.361(3) . ?
N14 C15 1.321(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.405(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.361(4) . ?
C17 H17 0.9500 . ?
S18 C19 1.821(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.517(4) . ?
C19 C21 1.521(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.338(3) . ?
N22 C27 1.337(3) . ?
C23 C24 1.377(3) . ?
C23 N28 1.398(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.402(4) . ?
C25 C26 1.401(4) . ?
C25 S38 1.749(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(3) . ?
C27 N33 1.399(3) . ?
N28 N29 1.384(3) . ?
N28 C32 1.358(3) . ?
N29 C30 1.322(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.404(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(4) . ?
C32 H32 0.9500 . ?
N33 N34 1.384(3) . ?
N33 C37 1.358(3) . ?
N34 C35 1.321(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.407(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(4) . ?
C37 H37 0.9500 . ?
S38 C39 1.822(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.518(5) . ?
C39 C41 1.527(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.381(10) . ?
B42A F44A 1.435(11) . ?
B42A F45A 1.394(10) . ?
B42A F46A 1.394(12) . ?
B42B F43B 1.381(12) . ?
B42B F44B 1.346(12) . ?
B42B F45B 1.382(12) . ?
B42B F46B 1.390(12) . ?
B47 F48 1.374(4) . ?
B47 F49 1.393(4) . ?
B47 F50 1.396(4) . ?
B47 F51 1.387(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.447(5) . ?
C53 N54 1.132(5) . ?

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
N2 Fe1 N9 79.48(8) . . ?
N2 Fe1 N14 80.11(9) . . ?
N2 Fe1 N29 103.59(8) . . ?
N2 Fe1 N34 96.75(9) . . ?
N14 Fe1 N9 159.58(8) . . ?
N22 Fe1 N2 174.35(9) . . ?
N22 Fe1 N9 105.11(9) . . ?
N22 Fe1 N14 95.28(9) . . ?
N22 Fe1 N29 79.74(8) . . ?
N22 Fe1 N34 80.05(9) . . ?
N29 Fe1 N9 92.12(9) . . ?
N29 Fe1 N14 92.34(9) . . ?
N34 Fe1 N9 90.79(9) . . ?
N34 Fe1 N14 91.93(9) . . ?
N34 Fe1 N29 159.65(8) . . ?
C3 N2 Fe1 121.18(17) . . ?
C3 N2 C7 118.6(2) . . ?
C7 N2 Fe1 119.58(17) . . ?
N2 C3 C4 123.7(2) . . ?
N2 C3 N8 110.1(2) . . ?
C4 C3 N8 126.2(2) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.8(2) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 S18 124.8(2) . . ?
C6 C5 S18 114.99(19) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.6(2) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C6 123.2(2) . . ?
N2 C7 N13 110.4(2) . . ?
C6 C7 N13 126.4(2) . . ?
N9 N8 C3 116.4(2) . . ?
C12 N8 C3 132.2(2) . . ?
C12 N8 N9 111.0(2) . . ?
N8 N9 Fe1 112.44(15) . . ?
C10 N9 Fe1 142.73(17) . . ?
C10 N9 N8 104.8(2) . . ?
N9 C10 H10 124.3 . . ?
N9 C10 C11 111.4(2) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.1 . . ?
C12 C11 C10 105.9(2) . . ?
C12 C11 H11 127.1 . . ?
N8 C12 C11 106.9(2) . . ?
N8 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
N14 N13 C7 116.8(2) . . ?
C17 N13 C7 132.1(2) . . ?
C17 N13 N14 111.0(2) . . ?
N13 N14 Fe1 112.53(15) . . ?
C15 N14 Fe1 142.16(19) . . ?
C15 N14 N13 105.3(2) . . ?
N14 C15 H15 124.5 . . ?
N14 C15 C16 110.9(2) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.0 . . ?
C17 C16 C15 106.0(2) . . ?
C17 C16 H16 127.0 . . ?
N13 C17 H17 126.6 . . ?
C16 C17 N13 106.7(2) . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.48(12) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 110.9(2) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 111.8(3) . . ?
C21 C19 S18 106.1(2) . . ?
C21 C19 H19 109.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.47(16) . . ?
C27 N22 Fe1 120.15(17) . . ?
C27 N22 C23 118.9(2) . . ?
N22 C23 C24 122.9(2) . . ?
N22 C23 N28 110.4(2) . . ?
C24 C23 N28 126.7(2) . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.5(2) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 S38 115.4(2) . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 S38 124.2(2) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 116.9(2) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 123.5(2) . . ?
N22 C27 N33 110.5(2) . . ?
C26 C27 N33 126.0(2) . . ?
N29 N28 C23 116.4(2) . . ?
C32 N28 C23 132.5(2) . . ?
C32 N28 N29 111.0(2) . . ?
N28 N29 Fe1 112.63(15) . . ?
C30 N29 Fe1 142.18(18) . . ?
C30 N29 N28 105.2(2) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 111.0(2) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 127.0 . . ?
C32 C31 C30 106.1(2) . . ?
C32 C31 H31 127.0 . . ?
N28 C32 C31 106.7(2) . . ?
N28 C32 H32 126.7 . . ?
C31 C32 H32 126.7 . . ?
N34 N33 C27 116.4(2) . . ?
C37 N33 C27 132.8(2) . . ?
C37 N33 N34 110.7(2) . . ?
N33 N34 Fe1 112.59(15) . . ?
C35 N34 Fe1 141.90(18) . . ?
C35 N34 N33 105.3(2) . . ?
N34 C35 H35 124.6 . . ?
N34 C35 C36 110.8(2) . . ?
C36 C35 H35 124.6 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.1(2) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 C36 107.0(2) . . ?
N33 C37 H37 126.5 . . ?
C36 C37 H37 126.5 . . ?
C25 S38 C39 105.94(13) . . ?
S38 C39 H39 109.1 . . ?
C40 C39 S38 111.1(2) . . ?
C40 C39 H39 109.1 . . ?
C40 C39 C41 112.6(3) . . ?
C41 C39 S38 105.8(2) . . ?
C41 C39 H39 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F43A B42A F44A 121.7(9) . . ?
F43A B42A F45A 112.9(7) . . ?
F43A B42A F46A 107.3(8) . . ?
F45A B42A F44A 100.0(7) . . ?
F45A B42A F46A 108.2(8) . . ?
F46A B42A F44A 106.0(7) . . ?
F43B B42B F45B 108.5(9) . . ?
F43B B42B F46B 108.9(9) . . ?
F44B B42B F43B 102.9(8) . . ?
F44B B42B F45B 122.3(10) . . ?
F44B B42B F46B 105.3(8) . . ?
F45B B42B F46B 108.3(9) . . ?
F48 B47 F49 111.7(3) . . ?
F48 B47 F50 108.2(2) . . ?
F48 B47 F51 109.1(3) . . ?
F49 B47 F50 109.3(3) . . ?
F51 B47 F49 109.5(2) . . ?
F51 B47 F50 109.1(3) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N54 C53 C52 178.5(5) . . ?

####################################################################### 
# 
# 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_acn160a
_database_code_depnum_ccdc_archive 'CCDC 1976605'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2020-05-18 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
'Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)ditetrafluoroborate acetonitrile solvate'
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.6500(2)
_cell_length_b                   12.2308(2)
_cell_length_c                   15.8907(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.721(1)
_cell_angle_gamma                90.00
_cell_volume                     3752.43(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7342
_cell_measurement_temperature    160(2)
_cell_measurement_theta_min      4.26
_cell_measurement_theta_max      73.59
_exptl_absorpt_coefficient_mu    4.970
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15135
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.81
_diffrn_reflns_theta_min         4.28
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6167
_reflns_number_total             7222
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7222
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+4.0480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Both BF₄⁻ ions are disordered over two equally occupied sites, which 
 were treated using the refined restraints B---F = 1.38(2) and F...F = 
 2.25(2) Å. All fully occupied non-H atoms were refined anisotropically, 
 and H atoms were placed in calculated positions and refined using a riding 
 model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38712 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38712 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.265167 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.265167 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38712 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38712 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.265167 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.265167 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5)
 F43B(0.5) F44B(0.5) F45B(0.5) F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5)
 F50A(0.5) F51A(0.5) B47B(0.5) F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22426(2) 0.62084(3) 0.06764(3) 0.01933(12) Uani 1 1 d . . . . .
N2 N 0.12682(11) 0.63985(19) 0.03762(14) 0.0225(5) Uani 1 1 d . . . . .
C3 C 0.09940(14) 0.7157(2) -0.01909(17) 0.0220(5) Uani 1 1 d . . . . .
C4 C 0.03003(14) 0.7427(2) -0.03531(17) 0.0240(6) Uani 1 1 d . . . . .
H4 H 0.011923 0.796152 -0.076893 0.029 Uiso 1 1 calc R U . . .
C5 C -0.01250(14) 0.6876(2) 0.01256(19) 0.0258(6) Uani 1 1 d . . . . .
C6 C 0.01578(15) 0.6076(2) 0.07271(19) 0.0272(6) Uani 1 1 d . . . . .
H6 H -0.012391 0.569211 0.105351 0.033 Uiso 1 1 calc R U . . .
C7 C 0.08494(14) 0.5871(2) 0.08247(17) 0.0233(5) Uani 1 1 d . . . . .
N8 N 0.15158(11) 0.76548(19) -0.05515(15) 0.0227(5) Uani 1 1 d . . . . .
N9 N 0.21901(11) 0.73761(19) -0.02022(15) 0.0227(5) Uani 1 1 d . . . . .
C10 C 0.25780(15) 0.8019(2) -0.05875(19) 0.0286(6) Uani 1 1 d . . . . .
H10 H 0.307002 0.801481 -0.047668 0.034 Uiso 1 1 calc R U . . .
C11 C 0.21673(16) 0.8708(3) -0.1182(2) 0.0348(7) Uani 1 1 d . . . . .
H11 H 0.232455 0.924162 -0.153600 0.042 Uiso 1 1 calc R U . . .
C12 C 0.14968(15) 0.8457(2) -0.11476(19) 0.0282(6) Uani 1 1 d . . . . .
H12 H 0.109396 0.878009 -0.147688 0.034 Uiso 1 1 calc R U . . .
N13 N 0.12338(12) 0.51344(19) 0.14046(15) 0.0254(5) Uani 1 1 d . . . . .
N14 N 0.19336(12) 0.51090(19) 0.14301(15) 0.0244(5) Uani 1 1 d . . . . .
C15 C 0.21682(16) 0.4330(3) 0.19893(19) 0.0307(6) Uani 1 1 d . . . . .
H15 H 0.264113 0.412379 0.214392 0.037 Uiso 1 1 calc R U . . .
C16 C 0.16271(18) 0.3850(3) 0.2323(2) 0.0373(7) Uani 1 1 d . . . . .
H16 H 0.166284 0.327781 0.273245 0.045 Uiso 1 1 calc R U . . .
C17 C 0.10383(16) 0.4375(3) 0.1937(2) 0.0330(7) Uani 1 1 d . . . . .
H17 H 0.058071 0.423660 0.202412 0.040 Uiso 1 1 calc R U . . .
S18 S -0.10159(3) 0.70810(6) 0.00303(5) 0.03278(18) Uani 1 1 d . . . . .
C19 C -0.11886(15) 0.8390(3) -0.0507(2) 0.0334(7) Uani 1 1 d . . . . .
H19 H -0.098742 0.839233 -0.104046 0.040 Uiso 1 1 calc R U . . .
C20 C -0.08770(19) 0.9318(3) 0.0071(3) 0.0478(9) Uani 1 1 d . . . . .
H20A H -0.095369 1.001113 -0.024245 0.072 Uiso 1 1 calc R U . . .
H20B H -0.037844 0.919585 0.025315 0.072 Uiso 1 1 calc R U . . .
H20C H -0.109726 0.934862 0.057528 0.072 Uiso 1 1 calc R U . . .
C21 C -0.19743(18) 0.8485(3) -0.0744(3) 0.0504(9) Uani 1 1 d . . . . .
H21A H -0.217347 0.845154 -0.022307 0.076 Uiso 1 1 calc R U . . .
H21B H -0.215717 0.788193 -0.112576 0.076 Uiso 1 1 calc R U . . .
H21C H -0.209757 0.918319 -0.103543 0.076 Uiso 1 1 calc R U . . .
N22 N 0.32040(11) 0.59922(18) 0.10901(14) 0.0211(5) Uani 1 1 d . . . . .
C23 C 0.35485(14) 0.5212(2) 0.07543(17) 0.0225(5) Uani 1 1 d . . . . .
C24 C 0.42235(14) 0.4943(2) 0.10853(17) 0.0251(6) Uani 1 1 d . . . . .
H24 H 0.445748 0.438900 0.083131 0.030 Uiso 1 1 calc R U . . .
C25 C 0.45556(14) 0.5516(3) 0.18124(18) 0.0279(6) Uani 1 1 d . . . . .
C26 C 0.42013(14) 0.6334(2) 0.21730(18) 0.0271(6) Uani 1 1 d . . . . .
H26 H 0.441569 0.673126 0.266504 0.033 Uiso 1 1 calc R U . . .
C27 C 0.35259(14) 0.6534(2) 0.17793(17) 0.0224(5) Uani 1 1 d . . . . .
N28 N 0.31210(11) 0.47289(19) 0.00521(14) 0.0236(5) Uani 1 1 d . . . . .
N29 N 0.24454(11) 0.50833(19) -0.01315(14) 0.0213(5) Uani 1 1 d . . . . .
C30 C 0.21551(14) 0.4529(2) -0.08243(17) 0.0244(6) Uani 1 1 d . . . . .
H30 H 0.168544 0.460236 -0.110156 0.029 Uiso 1 1 calc R U . . .
C31 C 0.26320(16) 0.3825(2) -0.10907(19) 0.0296(6) Uani 1 1 d . . . . .
H31 H 0.254951 0.334314 -0.156773 0.036 Uiso 1 1 calc R U . . .
C32 C 0.32442(16) 0.3968(2) -0.05248(19) 0.0281(6) Uani 1 1 d . . . . .
H32 H 0.367058 0.360658 -0.053445 0.034 Uiso 1 1 calc R U . . .
N33 N 0.30778(12) 0.72964(19) 0.20459(15) 0.0243(5) Uani 1 1 d . . . . .
N34 N 0.24016(11) 0.73012(19) 0.16009(14) 0.0239(5) Uani 1 1 d . . . . .
C35 C 0.20949(16) 0.8109(2) 0.19332(19) 0.0290(6) Uani 1 1 d . . . . .
H35 H 0.162354 0.831158 0.175281 0.035 Uiso 1 1 calc R U . . .
C36 C 0.25576(17) 0.8631(3) 0.2588(2) 0.0351(7) Uani 1 1 d . . . . .
H36 H 0.246106 0.923446 0.292356 0.042 Uiso 1 1 calc R U . . .
C37 C 0.31751(16) 0.8097(2) 0.26481(19) 0.0302(6) Uani 1 1 d . . . . .
H37 H 0.359250 0.825467 0.303642 0.036 Uiso 1 1 calc R U . . .
S38 S 0.54012(4) 0.51000(8) 0.22318(5) 0.0417(2) Uani 1 1 d . . . . .
C39 C 0.57015(16) 0.5992(3) 0.3144(2) 0.0376(7) Uani 1 1 d . . . . .
H39 H 0.531828 0.610102 0.347048 0.045 Uiso 1 1 calc R U . . .
C40 C 0.5926(2) 0.7093(4) 0.2855(3) 0.0663(12) Uani 1 1 d . . . . .
H40A H 0.608463 0.755542 0.335672 0.099 Uiso 1 1 calc R U . . .
H40B H 0.553470 0.744475 0.248152 0.099 Uiso 1 1 calc R U . . .
H40C H 0.630572 0.698993 0.254005 0.099 Uiso 1 1 calc R U . . .
C41 C 0.62978(18) 0.5369(4) 0.3707(3) 0.0561(11) Uani 1 1 d . . . . .
H41A H 0.666804 0.523936 0.338275 0.084 Uiso 1 1 calc R U . . .
H41B H 0.612659 0.466738 0.388081 0.084 Uiso 1 1 calc R U . . .
H41C H 0.647877 0.580409 0.421808 0.084 Uiso 1 1 calc R U . . .
B42A B 0.4529(5) 0.7710(10) 0.4750(7) 0.024(5) Uiso 0.5 1 d D . P A 1
F43A F 0.5242(2) 0.7806(4) 0.4890(3) 0.0534(11) Uiso 0.5 1 d D . P A 1
F44A F 0.4076(3) 0.8610(4) 0.4472(3) 0.0408(13) Uiso 0.5 1 d D . P A 1
F45A F 0.4281(3) 0.7399(4) 0.5481(3) 0.0390(13) Uiso 0.5 1 d D . P A 1
F46A F 0.4349(2) 0.6896(3) 0.4134(2) 0.0404(9) Uiso 0.5 1 d D . P A 1
B42B B 0.4528(7) 0.7809(11) 0.4767(8) 0.040(7) Uiso 0.5 1 d D . P B 2
F43B F 0.5159(2) 0.8158(3) 0.5220(3) 0.0400(9) Uiso 0.5 1 d D . P B 2
F44B F 0.4247(3) 0.8745(4) 0.4414(3) 0.0412(13) Uiso 0.5 1 d D . P B 2
F45B F 0.4212(3) 0.7182(5) 0.5308(4) 0.062(2) Uiso 0.5 1 d D . P B 2
F46B F 0.4636(3) 0.7161(5) 0.4092(3) 0.0655(14) Uiso 0.5 1 d D . P B 2
B47A B 0.0614(4) 0.9782(7) 0.2265(4) 0.0236(17) Uiso 0.5 1 d D . P C 1
F48A F 0.12736(17) 1.0272(3) 0.2257(2) 0.0268(8) Uiso 0.5 1 d D . P C 1
F49A F 0.0073(3) 1.0540(5) 0.1981(4) 0.0420(16) Uiso 0.5 1 d D . P C 1
F50A F 0.0590(3) 0.9391(5) 0.3070(3) 0.0391(17) Uiso 0.5 1 d D . P C 1
F51A F 0.0523(2) 0.8916(4) 0.1730(2) 0.0363(9) Uiso 0.5 1 d D . P C 1
B47B B 0.0663(4) 1.0108(7) 0.2285(4) 0.0262(18) Uiso 0.5 1 d D . P D 2
F48B F 0.1256(3) 1.0699(5) 0.2395(3) 0.0556(13) Uiso 0.5 1 d D . P D 2
F49B F 0.0107(3) 1.0778(5) 0.2093(4) 0.0473(18) Uiso 0.5 1 d D . P D 2
F50B F 0.0634(3) 0.9627(5) 0.3100(3) 0.0322(15) Uiso 0.5 1 d D . P D 2
F51B F 0.0657(3) 0.9324(5) 0.1637(3) 0.0566(13) Uiso 0.5 1 d D . P D 2
C52 C 0.5616(2) 0.5615(4) 0.5867(4) 0.0796(16) Uani 1 1 d . . . E 2
H52A H 0.561399 0.481599 0.581736 0.119 Uiso 1 1 calc R U . E 2
H52B H 0.540056 0.593635 0.531729 0.119 Uiso 1 1 calc R U . E 2
H52C H 0.535607 0.583231 0.630950 0.119 Uiso 1 1 calc R U . E 2
C53 C 0.6319(2) 0.5995(3) 0.6098(2) 0.0484(9) Uani 1 1 d . . . E 2
N54 N 0.6878(2) 0.6281(3) 0.6264(3) 0.0746(13) Uani 1 1 d . . . E 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 N2 1.899(2) . ?
Fe1 N9 1.987(2) . ?
Fe1 N14 1.970(2) . ?
Fe1 N22 1.900(2) . ?
Fe1 N29 1.973(2) . ?
Fe1 N34 1.968(2) . ?
N2 C3 1.335(4) . ?
N2 C7 1.349(4) . ?
C3 C4 1.380(4) . ?
C3 N8 1.403(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(4) . ?
C5 C6 1.408(4) . ?
C5 S18 1.747(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.362(4) . ?
C7 N13 1.404(4) . ?
N8 N9 1.381(3) . ?
N8 C12 1.359(4) . ?
N9 C10 1.322(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(4) . ?
C12 H12 0.9500 . ?
N13 N14 1.368(3) . ?
N13 C17 1.359(4) . ?
N14 C15 1.326(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.402(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(4) . ?
C17 H17 0.9500 . ?
S18 C19 1.816(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.516(5) . ?
C19 C21 1.524(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.337(3) . ?
N22 C27 1.335(4) . ?
C23 C24 1.373(4) . ?
C23 N28 1.397(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(4) . ?
C25 C26 1.401(4) . ?
C25 S38 1.747(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(4) . ?
C27 N33 1.401(3) . ?
N28 N29 1.375(3) . ?
N28 C32 1.359(4) . ?
N29 C30 1.328(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(4) . ?
C32 H32 0.9500 . ?
N33 N34 1.384(3) . ?
N33 C37 1.357(4) . ?
N34 C35 1.318(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.366(4) . ?
C37 H37 0.9500 . ?
S38 C39 1.822(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.514(6) . ?
C39 C41 1.538(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.381(11) . ?
B42A F44A 1.433(12) . ?
B42A F45A 1.394(11) . ?
B42A F46A 1.395(12) . ?
B42B F43B 1.381(13) . ?
B42B F44B 1.346(13) . ?
B42B F45B 1.383(13) . ?
B42B F46B 1.382(13) . ?
B47A F48A 1.430(8) . ?
B47A F49A 1.420(8) . ?
B47A F50A 1.374(8) . ?
B47A F51A 1.350(9) . ?
B47B F48B 1.354(9) . ?
B47B F49B 1.355(9) . ?
B47B F50B 1.434(8) . ?
B47B F51B 1.406(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.438(6) . ?
C53 N54 1.136(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 79.47(9) . . ?
N2 Fe1 N14 79.98(10) . . ?
N2 Fe1 N22 174.29(10) . . ?
N2 Fe1 N29 103.78(9) . . ?
N2 Fe1 N34 96.72(10) . . ?
N14 Fe1 N9 159.45(9) . . ?
N14 Fe1 N29 92.40(10) . . ?
N22 Fe1 N9 105.16(9) . . ?
N22 Fe1 N14 95.38(10) . . ?
N22 Fe1 N29 79.61(9) . . ?
N22 Fe1 N34 80.02(9) . . ?
N29 Fe1 N9 91.98(9) . . ?
N34 Fe1 N9 90.95(10) . . ?
N34 Fe1 N14 91.94(10) . . ?
N34 Fe1 N29 159.48(9) . . ?
C3 N2 Fe1 121.07(19) . . ?
C3 N2 C7 118.7(2) . . ?
C7 N2 Fe1 119.63(18) . . ?
N2 C3 C4 123.6(3) . . ?
N2 C3 N8 110.1(2) . . ?
C4 C3 N8 126.2(2) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.8(2) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 S18 124.9(2) . . ?
C6 C5 S18 114.9(2) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C6 123.1(3) . . ?
N2 C7 N13 110.3(2) . . ?
C6 C7 N13 126.6(3) . . ?
N9 N8 C3 116.6(2) . . ?
C12 N8 C3 132.1(2) . . ?
C12 N8 N9 111.0(2) . . ?
N8 N9 Fe1 112.37(17) . . ?
C10 N9 Fe1 142.57(19) . . ?
C10 N9 N8 105.1(2) . . ?
N9 C10 H10 124.5 . . ?
N9 C10 C11 111.1(3) . . ?
C11 C10 H10 124.5 . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 106.0(3) . . ?
C12 C11 H11 127.0 . . ?
N8 C12 C11 106.8(3) . . ?
N8 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
N14 N13 C7 116.7(2) . . ?
C17 N13 C7 131.8(2) . . ?
C17 N13 N14 111.4(2) . . ?
N13 N14 Fe1 112.83(17) . . ?
C15 N14 Fe1 142.2(2) . . ?
C15 N14 N13 105.0(2) . . ?
N14 C15 H15 124.4 . . ?
N14 C15 C16 111.1(3) . . ?
C16 C15 H15 124.4 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.8(3) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 106.7(3) . . ?
N13 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C5 S18 C19 105.32(14) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 110.9(2) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 111.6(3) . . ?
C21 C19 S18 106.0(2) . . ?
C21 C19 H19 109.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.40(18) . . ?
C27 N22 Fe1 120.25(18) . . ?
C27 N22 C23 119.0(2) . . ?
N22 C23 C24 122.9(2) . . ?
N22 C23 N28 110.3(2) . . ?
C24 C23 N28 126.8(3) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.6(3) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 S38 115.6(2) . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 S38 124.2(2) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.8(3) . . ?
C27 C26 H26 121.6 . . ?
N22 C27 C26 123.6(3) . . ?
N22 C27 N33 110.5(2) . . ?
C26 C27 N33 125.9(2) . . ?
N29 N28 C23 116.7(2) . . ?
C32 N28 C23 132.2(2) . . ?
C32 N28 N29 111.0(2) . . ?
N28 N29 Fe1 112.69(16) . . ?
C30 N29 Fe1 142.00(19) . . ?
C30 N29 N28 105.3(2) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 110.9(2) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 126.9 . . ?
C32 C31 C30 106.2(2) . . ?
C32 C31 H31 126.9 . . ?
N28 C32 C31 106.5(3) . . ?
N28 C32 H32 126.7 . . ?
C31 C32 H32 126.7 . . ?
N34 N33 C27 116.5(2) . . ?
C37 N33 C27 132.8(2) . . ?
C37 N33 N34 110.7(2) . . ?
N33 N34 Fe1 112.48(17) . . ?
C35 N34 Fe1 142.0(2) . . ?
C35 N34 N33 105.4(2) . . ?
N34 C35 H35 124.5 . . ?
N34 C35 C36 110.9(3) . . ?
C36 C35 H35 124.5 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.2(3) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 C36 106.8(3) . . ?
N33 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39 105.87(15) . . ?
S38 C39 H39 109.2 . . ?
C40 C39 S38 111.2(3) . . ?
C40 C39 H39 109.2 . . ?
C40 C39 C41 112.5(3) . . ?
C41 C39 S38 105.4(2) . . ?
C41 C39 H39 109.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F43A B42A F44A 122.5(9) . . ?
F43A B42A F45A 113.0(8) . . ?
F43A B42A F46A 107.0(8) . . ?
F45A B42A F44A 99.9(7) . . ?
F45A B42A F46A 107.9(8) . . ?
F46A B42A F44A 105.7(7) . . ?
F43B B42B F45B 108.1(9) . . ?
F43B B42B F46B 109.2(10) . . ?
F44B B42B F43B 102.3(9) . . ?
F44B B42B F45B 122.3(11) . . ?
F44B B42B F46B 105.9(9) . . ?
F46B B42B F45B 108.5(9) . . ?
F49A B47A F48A 110.5(6) . . ?
F50A B47A F48A 110.1(5) . . ?
F50A B47A F49A 111.7(6) . . ?
F51A B47A F48A 109.7(5) . . ?
F51A B47A F49A 107.9(5) . . ?
F51A B47A F50A 106.9(6) . . ?
F48B B47B F49B 110.2(7) . . ?
F48B B47B F50B 106.3(6) . . ?
F48B B47B F51B 110.4(6) . . ?
F49B B47B F50B 106.6(6) . . ?
F49B B47B F51B 110.5(6) . . ?
F51B B47B F50B 112.7(7) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N54 C53 C52 178.2(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_acn120a
_database_code_depnum_ccdc_archive 'CCDC 1976598'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.6218(2)
_cell_length_b                   12.2678(1)
_cell_length_c                   15.7743(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.653(1)
_cell_angle_gamma                90.00
_cell_volume                     3731.69(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7811
_cell_measurement_temperature    120(2)
_cell_measurement_theta_min      4.57
_cell_measurement_theta_max      73.60
_exptl_absorpt_coefficient_mu    4.998
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15015
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.74
_diffrn_reflns_theta_min         4.27
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6283
_reflns_number_total             7187
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7187
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0490P)²+3.5438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the two BF₄⁻ ions is disordered over two sites, whose occupancy
 ratio refined to 0.48:0.52. These were therefore modelled as equally 
 occupied, using the refined restraints B---F = 1.39(2) and F...F = 
 2.27(2) Å. All fully occupied non-H atoms were refined anisotropically, 
 and H atoms were placed in calculated positions and refined using a riding 
 model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38832 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38832 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.267127 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.267127 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5)
 F43B(0.5) F44B(0.5) F45B(0.5) F46B(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.224178(18) 0.62042(3) 0.06718(2) 0.01512(10) Uani 1 1 d . . .
N2 N 0.12664(10) 0.63999(16) 0.03727(13) 0.0180(4) Uani 1 1 d . . .
C3 C 0.09925(12) 0.71611(19) -0.01923(15) 0.0172(5) Uani 1 1 d . . .
C4 C 0.02980(12) 0.7432(2) -0.03568(15) 0.0187(5) Uani 1 1 d . . .
H4 H 0.0117 0.7967 -0.0774 0.022 Uiso 1 1 calc R . .
C5 C -0.01284(12) 0.6876(2) 0.01249(16) 0.0204(5) Uani 1 1 d . . .
C6 C 0.01531(13) 0.6072(2) 0.07265(16) 0.0212(5) Uani 1 1 d . . .
H6 H -0.0129 0.5684 0.1052 0.025 Uiso 1 1 calc R . .
C7 C 0.08477(12) 0.58704(19) 0.08230(15) 0.0184(5) Uani 1 1 d . . .
N8 N 0.15156(10) 0.76606(17) -0.05560(13) 0.0182(4) Uani 1 1 d . . .
N9 N 0.21915(10) 0.73753(16) -0.02048(13) 0.0177(4) Uani 1 1 d . . .
C10 C 0.25805(13) 0.8023(2) -0.05845(16) 0.0222(5) Uani 1 1 d . . .
H10 H 0.3073 0.8016 -0.0473 0.027 Uiso 1 1 calc R . .
C11 C 0.21706(14) 0.8726(2) -0.11779(18) 0.0269(6) Uani 1 1 d . . .
H11 H 0.2329 0.9265 -0.1528 0.032 Uiso 1 1 calc R . .
C12 C 0.14981(13) 0.8472(2) -0.11443(16) 0.0220(5) Uani 1 1 d . . .
H12 H 0.1095 0.8800 -0.1471 0.026 Uiso 1 1 calc R . .
N13 N 0.12311(10) 0.51318(17) 0.14039(13) 0.0196(4) Uani 1 1 d . . .
N14 N 0.19313(10) 0.51031(17) 0.14300(13) 0.0191(4) Uani 1 1 d . . .
C15 C 0.21680(13) 0.4327(2) 0.19889(16) 0.0235(5) Uani 1 1 d . . .
H15 H 0.2641 0.4120 0.2140 0.028 Uiso 1 1 calc R . .
C16 C 0.16265(15) 0.3850(2) 0.23283(18) 0.0285(6) Uani 1 1 d . . .
H16 H 0.1663 0.3280 0.2742 0.034 Uiso 1 1 calc R . .
C17 C 0.10348(14) 0.4373(2) 0.19405(16) 0.0243(5) Uani 1 1 d . . .
H17 H 0.0577 0.4234 0.2028 0.029 Uiso 1 1 calc R . .
S18 S -0.10202(3) 0.70822(5) 0.00332(4) 0.02504(15) Uani 1 1 d . . .
C19 C -0.11953(13) 0.8380(2) -0.05235(18) 0.0256(5) Uani 1 1 d . . .
H19 H -0.0996 0.8372 -0.1063 0.031 Uiso 1 1 calc R . .
C20 C -0.08828(15) 0.9320(2) 0.0048(2) 0.0354(7) Uani 1 1 d . . .
H20A H -0.0965 1.0005 -0.0274 0.053 Uiso 1 1 calc R . .
H20B H -0.0383 0.9204 0.0227 0.053 Uiso 1 1 calc R . .
H20C H -0.1100 0.9357 0.0559 0.053 Uiso 1 1 calc R . .
C21 C -0.19815(14) 0.8472(3) -0.0755(2) 0.0383(7) Uani 1 1 d . . .
H21A H -0.2178 0.8430 -0.0229 0.057 Uiso 1 1 calc R . .
H21B H -0.2165 0.7875 -0.1144 0.057 Uiso 1 1 calc R . .
H21C H -0.2107 0.9172 -0.1042 0.057 Uiso 1 1 calc R . .
N22 N 0.32029(10) 0.59809(16) 0.10868(12) 0.0169(4) Uani 1 1 d . . .
C23 C 0.35444(12) 0.5198(2) 0.07451(15) 0.0180(5) Uani 1 1 d . . .
C24 C 0.42205(13) 0.4920(2) 0.10780(15) 0.0209(5) Uani 1 1 d . . .
H24 H 0.4453 0.4366 0.0821 0.025 Uiso 1 1 calc R . .
C25 C 0.45534(12) 0.5485(2) 0.18113(16) 0.0219(5) Uani 1 1 d . . .
C26 C 0.42012(13) 0.6306(2) 0.21792(16) 0.0218(5) Uani 1 1 d . . .
H26 H 0.4417 0.6698 0.2676 0.026 Uiso 1 1 calc R . .
C27 C 0.35269(12) 0.6512(2) 0.17821(15) 0.0180(5) Uani 1 1 d . . .
N28 N 0.31151(10) 0.47214(17) 0.00368(12) 0.0180(4) Uani 1 1 d . . .
N29 N 0.24380(10) 0.50836(16) -0.01465(12) 0.0169(4) Uani 1 1 d . . .
C30 C 0.21463(12) 0.4538(2) -0.08424(15) 0.0189(5) Uani 1 1 d . . .
H30 H 0.1677 0.4620 -0.1122 0.023 Uiso 1 1 calc R . .
C31 C 0.26205(13) 0.3823(2) -0.11146(16) 0.0233(5) Uani 1 1 d . . .
H31 H 0.2535 0.3343 -0.1595 0.028 Uiso 1 1 calc R . .
C32 C 0.32347(13) 0.3959(2) -0.05450(16) 0.0228(5) Uani 1 1 d . . .
H32 H 0.3660 0.3593 -0.0555 0.027 Uiso 1 1 calc R . .
N33 N 0.30809(10) 0.72783(17) 0.20527(13) 0.0193(4) Uani 1 1 d . . .
N34 N 0.24043(10) 0.72904(17) 0.16033(13) 0.0188(4) Uani 1 1 d . . .
C35 C 0.21002(14) 0.8100(2) 0.19379(16) 0.0236(5) Uani 1 1 d . . .
H35 H 0.1629 0.8304 0.1758 0.028 Uiso 1 1 calc R . .
C36 C 0.25688(15) 0.8621(2) 0.25969(17) 0.0273(6) Uani 1 1 d . . .
H36 H 0.2476 0.9229 0.2931 0.033 Uiso 1 1 calc R . .
C37 C 0.31821(14) 0.8078(2) 0.26581(16) 0.0231(5) Uani 1 1 d . . .
H37 H 0.3600 0.8231 0.3049 0.028 Uiso 1 1 calc R . .
S38 S 0.53991(3) 0.50630(6) 0.22364(4) 0.03248(17) Uani 1 1 d . . .
C39 C 0.57035(14) 0.5959(3) 0.31512(18) 0.0297(6) Uani 1 1 d . . .
H39 H 0.5321 0.6069 0.3483 0.036 Uiso 1 1 calc R . .
C40 C 0.59247(19) 0.7060(3) 0.2852(3) 0.0509(9) Uani 1 1 d . . .
H40A H 0.6080 0.7528 0.3354 0.076 Uiso 1 1 calc R . .
H40B H 0.5531 0.7403 0.2473 0.076 Uiso 1 1 calc R . .
H40C H 0.6305 0.6958 0.2535 0.076 Uiso 1 1 calc R . .
C41 C 0.63000(15) 0.5348(3) 0.3716(2) 0.0418(8) Uani 1 1 d . . .
H41A H 0.6669 0.5214 0.3386 0.063 Uiso 1 1 calc R . .
H41B H 0.6130 0.4651 0.3898 0.063 Uiso 1 1 calc R . .
H41C H 0.6483 0.5789 0.4226 0.063 Uiso 1 1 calc R . .
B42A B 0.4531(6) 0.7718(11) 0.4771(7) 0.023(7) Uiso 0.50 1 d PD A 1
F43A F 0.5248(2) 0.7823(3) 0.4926(3) 0.0432(9) Uiso 0.50 1 d PD A 1
F44A F 0.4083(2) 0.8614(3) 0.4483(3) 0.0318(12) Uiso 0.50 1 d PD A 1
F45A F 0.4282(2) 0.7399(4) 0.5507(3) 0.0321(11) Uiso 0.50 1 d PD A 1
F46A F 0.4365(2) 0.6894(3) 0.4151(2) 0.0314(8) Uiso 0.50 1 d PD A 1
B42B B 0.4532(7) 0.7788(11) 0.4791(8) 0.029(8) Uiso 0.50 1 d PD B 2
F43B F 0.51663(17) 0.8148(3) 0.5241(2) 0.0294(7) Uiso 0.50 1 d PD B 2
F44B F 0.4245(2) 0.8730(3) 0.4422(3) 0.0306(11) Uiso 0.50 1 d PD B 2
F45B F 0.4205(3) 0.7198(4) 0.5340(3) 0.0464(15) Uiso 0.50 1 d PD B 2
F46B F 0.4634(2) 0.7144(4) 0.4107(3) 0.0476(10) Uiso 0.50 1 d PD B 2
B47 B 0.06349(16) 0.9877(3) 0.2259(2) 0.0315(7) Uani 1 1 d . . .
F48 F 0.12712(9) 1.03564(19) 0.22751(12) 0.0480(5) Uani 1 1 d . . .
F49 F 0.00952(9) 1.06226(16) 0.20130(12) 0.0420(4) Uani 1 1 d . . .
F50 F 0.06083(8) 0.94893(14) 0.30860(10) 0.0324(4) Uani 1 1 d . . .
F51 F 0.05549(10) 0.9007(2) 0.16840(12) 0.0559(6) Uani 1 1 d . . .
C52 C 0.56115(19) 0.5617(3) 0.5852(3) 0.0578(10) Uani 1 1 d . . .
H52A H 0.5617 0.4819 0.5820 0.087 Uiso 1 1 calc R . .
H52B H 0.5403 0.5916 0.5287 0.087 Uiso 1 1 calc R . .
H52C H 0.5339 0.5845 0.6283 0.087 Uiso 1 1 calc R . .
C53 C 0.63151(18) 0.6017(2) 0.6098(2) 0.0375(7) Uani 1 1 d . . .
N54 N 0.68718(17) 0.6311(3) 0.6273(2) 0.0582(9) 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 N2 1.900(2) . ?
Fe1 N9 1.984(2) . ?
Fe1 N14 1.974(2) . ?
Fe1 N22 1.8984(19) . ?
Fe1 N29 1.972(2) . ?
Fe1 N34 1.965(2) . ?
N2 C3 1.333(3) . ?
N2 C7 1.348(3) . ?
C3 C4 1.380(3) . ?
C3 N8 1.406(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(3) . ?
C5 C6 1.409(3) . ?
C5 S18 1.747(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(3) . ?
C7 N13 1.404(3) . ?
N8 N9 1.384(3) . ?
N8 C12 1.357(3) . ?
N9 C10 1.320(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(4) . ?
C12 H12 0.9500 . ?
N13 N14 1.367(3) . ?
N13 C17 1.361(3) . ?
N14 C15 1.322(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(4) . ?
C17 H17 0.9500 . ?
S18 C19 1.820(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.522(4) . ?
C19 C21 1.522(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.340(3) . ?
N22 C27 1.332(3) . ?
C23 C24 1.377(3) . ?
C23 N28 1.397(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.402(3) . ?
C25 C26 1.406(4) . ?
C25 S38 1.749(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(3) . ?
C27 N33 1.403(3) . ?
N28 N29 1.380(3) . ?
N28 C32 1.361(3) . ?
N29 C30 1.322(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.403(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(4) . ?
C32 H32 0.9500 . ?
N33 N34 1.385(3) . ?
N33 C37 1.358(3) . ?
N34 C35 1.318(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.408(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.363(4) . ?
C37 H37 0.9500 . ?
S38 C39 1.824(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.520(5) . ?
C39 C41 1.529(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.390(12) . ?
B42A F44A 1.428(12) . ?
B42A F45A 1.395(12) . ?
B42A F46A 1.402(13) . ?
B42B F43B 1.386(13) . ?
B42B F44B 1.368(13) . ?
B42B F45B 1.374(13) . ?
B42B F46B 1.382(13) . ?
B47 F48 1.376(4) . ?
B47 F49 1.399(3) . ?
B47 F50 1.399(4) . ?
B47 F51 1.390(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.449(5) . ?
C53 N54 1.135(5) . ?

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
N2 Fe1 N9 79.48(8) . . ?
N2 Fe1 N14 80.06(8) . . ?
N2 Fe1 N29 103.60(8) . . ?
N2 Fe1 N34 96.71(8) . . ?
N14 Fe1 N9 159.53(8) . . ?
N22 Fe1 N2 174.17(8) . . ?
N22 Fe1 N9 105.25(8) . . ?
N22 Fe1 N14 95.19(8) . . ?
N22 Fe1 N29 79.83(8) . . ?
N22 Fe1 N34 80.01(8) . . ?
N29 Fe1 N9 92.24(8) . . ?
N29 Fe1 N14 92.24(8) . . ?
N34 Fe1 N9 90.60(9) . . ?
N34 Fe1 N14 92.10(9) . . ?
N34 Fe1 N29 159.67(8) . . ?
C3 N2 Fe1 121.17(17) . . ?
C3 N2 C7 118.7(2) . . ?
C7 N2 Fe1 119.50(16) . . ?
N2 C3 C4 123.8(2) . . ?
N2 C3 N8 110.1(2) . . ?
C4 C3 N8 126.0(2) . . ?
C3 C4 H4 121.7 . . ?
C3 C4 C5 116.5(2) . . ?
C5 C4 H4 121.7 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 S18 124.88(19) . . ?
C6 C5 S18 114.76(19) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(2) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 123.2(2) . . ?
N2 C7 N13 110.5(2) . . ?
C6 C7 N13 126.3(2) . . ?
N9 N8 C3 116.37(19) . . ?
C12 N8 C3 132.1(2) . . ?
C12 N8 N9 111.12(19) . . ?
N8 N9 Fe1 112.49(14) . . ?
C10 N9 Fe1 142.55(17) . . ?
C10 N9 N8 104.95(19) . . ?
N9 C10 H10 124.4 . . ?
N9 C10 C11 111.3(2) . . ?
C11 C10 H10 124.4 . . ?
C10 C11 H11 127.1 . . ?
C12 C11 C10 105.7(2) . . ?
C12 C11 H11 127.1 . . ?
N8 C12 C11 106.9(2) . . ?
N8 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 116.8(2) . . ?
C17 N13 C7 131.9(2) . . ?
C17 N13 N14 111.2(2) . . ?
N13 N14 Fe1 112.65(15) . . ?
C15 N14 Fe1 141.92(18) . . ?
C15 N14 N13 105.4(2) . . ?
N14 C15 H15 124.5 . . ?
N14 C15 C16 110.9(2) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.9(2) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 106.6(2) . . ?
N13 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C5 S18 C19 105.27(12) . . ?
S18 C19 H19 109.5 . . ?
C20 C19 S18 110.97(19) . . ?
C20 C19 H19 109.5 . . ?
C20 C19 C21 111.4(2) . . ?
C21 C19 S18 105.9(2) . . ?
C21 C19 H19 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.22(16) . . ?
C27 N22 Fe1 120.39(16) . . ?
C27 N22 C23 118.9(2) . . ?
N22 C23 C24 122.9(2) . . ?
N22 C23 N28 110.4(2) . . ?
C24 C23 N28 126.7(2) . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.5(2) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 S38 115.73(19) . . ?
C26 C25 S38 123.89(19) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 C25 116.6(2) . . ?
C27 C26 H26 121.7 . . ?
N22 C27 C26 123.8(2) . . ?
N22 C27 N33 110.4(2) . . ?
C26 C27 N33 125.8(2) . . ?
N29 N28 C23 116.59(19) . . ?
C32 N28 C23 132.3(2) . . ?
C32 N28 N29 111.06(19) . . ?
N28 N29 Fe1 112.60(14) . . ?
C30 N29 Fe1 142.12(17) . . ?
C30 N29 N28 105.27(19) . . ?
N29 C30 H30 124.4 . . ?
N29 C30 C31 111.1(2) . . ?
C31 C30 H30 124.4 . . ?
C30 C31 H31 127.0 . . ?
C32 C31 C30 106.0(2) . . ?
C32 C31 H31 127.0 . . ?
N28 C32 C31 106.5(2) . . ?
N28 C32 H32 126.7 . . ?
C31 C32 H32 126.7 . . ?
N34 N33 C27 116.38(19) . . ?
C37 N33 C27 132.8(2) . . ?
C37 N33 N34 110.7(2) . . ?
N33 N34 Fe1 112.53(15) . . ?
C35 N34 Fe1 141.94(17) . . ?
C35 N34 N33 105.4(2) . . ?
N34 C35 H35 124.6 . . ?
N34 C35 C36 110.8(2) . . ?
C36 C35 H35 124.6 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.1(2) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 C36 106.9(2) . . ?
N33 C37 H37 126.5 . . ?
C36 C37 H37 126.5 . . ?
C25 S38 C39 105.88(12) . . ?
S38 C39 H39 109.1 . . ?
C40 C39 S38 111.1(2) . . ?
C40 C39 H39 109.1 . . ?
C40 C39 C41 112.6(3) . . ?
C41 C39 S38 105.6(2) . . ?
C41 C39 H39 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F43A B42A F44A 121.8(9) . . ?
F43A B42A F45A 112.2(8) . . ?
F43A B42A F46A 106.6(8) . . ?
F45A B42A F44A 101.1(8) . . ?
F45A B42A F46A 107.9(9) . . ?
F46A B42A F44A 106.4(8) . . ?
F44B B42B F43B 102.0(9) . . ?
F44B B42B F45B 120.6(10) . . ?
F44B B42B F46B 105.0(9) . . ?
F45B B42B F43B 109.0(9) . . ?
F45B B42B F46B 110.1(9) . . ?
F46B B42B F43B 109.6(9) . . ?
F48 B47 F49 111.3(3) . . ?
F48 B47 F50 108.5(2) . . ?
F48 B47 F51 109.5(3) . . ?
F50 B47 F49 108.9(2) . . ?
F51 B47 F49 109.4(2) . . ?
F51 B47 F50 109.2(3) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N54 C53 C52 178.0(4) . . ?

####################################################################### 
# 
# 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_acn150a
_database_code_depnum_ccdc_archive 'CCDC 1976601'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2020-05-18 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
'Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)ditetrafluoroborate acetonitrile solvate'
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.6439(2)
_cell_length_b                   12.2378(2)
_cell_length_c                   15.8626(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.707(1)
_cell_angle_gamma                90.00
_cell_volume                     3746.95(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7489
_cell_measurement_temperature    150(2)
_cell_measurement_theta_min      4.57
_cell_measurement_theta_max      73.60
_exptl_absorpt_coefficient_mu    4.978
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15077
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.76
_diffrn_reflns_theta_min         4.28
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6209
_reflns_number_total             7208
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7208
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+3.9156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Both BF₄⁻ ions are disordered over two equally occupied sites, which 
 were treated using the refined restraints B---F = 1.38(2) and F...F = 
 2.25(2) Å. All fully occupied non-H atoms were refined anisotropically, 
 and H atoms were placed in calculated positions and refined using a riding 
 model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.3843 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.3843 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.260562 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.260562 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5)
 F43B(0.5) F44B(0.5) F45B(0.5) F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5)
 F50A(0.5) F51A(0.5) B47B(0.5) F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22425(2) 0.62077(3) 0.06756(2) 0.01849(11) Uani 1 1 d . . . . .
N2 N 0.12675(11) 0.63980(18) 0.03765(14) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.09946(13) 0.7156(2) -0.01892(16) 0.0203(5) Uani 1 1 d . . . . .
C4 C 0.03017(13) 0.7428(2) -0.03535(17) 0.0225(5) Uani 1 1 d . . . . .
H4 H 0.012179 0.796297 -0.076971 0.027 Uiso 1 1 calc R U . . .
C5 C -0.01257(13) 0.6875(2) 0.01251(18) 0.0247(6) Uani 1 1 d . . . . .
C6 C 0.01575(14) 0.6076(2) 0.07261(18) 0.0258(6) Uani 1 1 d . . . . .
H6 H -0.012438 0.569202 0.105268 0.031 Uiso 1 1 calc R U . . .
C7 C 0.08490(14) 0.5871(2) 0.08245(17) 0.0225(5) Uani 1 1 d . . . . .
N8 N 0.15151(11) 0.76568(18) -0.05518(14) 0.0218(5) Uani 1 1 d . . . . .
N9 N 0.21903(11) 0.73757(19) -0.02014(14) 0.0216(4) Uani 1 1 d . . . . .
C10 C 0.25777(15) 0.8019(2) -0.05867(18) 0.0275(6) Uani 1 1 d . . . . .
H10 H 0.306986 0.801342 -0.047697 0.033 Uiso 1 1 calc R U . . .
C11 C 0.21678(16) 0.8713(3) -0.1179(2) 0.0325(7) Uani 1 1 d . . . . .
H11 H 0.232626 0.924871 -0.153078 0.039 Uiso 1 1 calc R U . . .
C12 C 0.14973(15) 0.8462(2) -0.11487(18) 0.0266(6) Uani 1 1 d . . . . .
H12 H 0.109512 0.878641 -0.147930 0.032 Uiso 1 1 calc R U . . .
N13 N 0.12334(11) 0.51351(19) 0.14046(15) 0.0242(5) Uani 1 1 d . . . . .
N14 N 0.19334(11) 0.51077(19) 0.14303(14) 0.0231(5) Uani 1 1 d . . . . .
C15 C 0.21669(15) 0.4327(3) 0.19888(18) 0.0295(6) Uani 1 1 d . . . . .
H15 H 0.263955 0.411871 0.214198 0.035 Uiso 1 1 calc R U . . .
C16 C 0.16263(17) 0.3850(3) 0.2324(2) 0.0353(7) Uani 1 1 d . . . . .
H16 H 0.166227 0.327871 0.273524 0.042 Uiso 1 1 calc R U . . .
C17 C 0.10383(16) 0.4373(2) 0.19386(19) 0.0309(6) Uani 1 1 d . . . . .
H17 H 0.058068 0.423377 0.202566 0.037 Uiso 1 1 calc R U . . .
S18 S -0.10166(3) 0.70815(6) 0.00312(5) 0.03110(17) Uani 1 1 d . . . . .
C19 C -0.11893(14) 0.8388(3) -0.0510(2) 0.0316(6) Uani 1 1 d . . . . .
H19 H -0.098864 0.838854 -0.104516 0.038 Uiso 1 1 calc R U . . .
C20 C -0.08777(18) 0.9319(3) 0.0066(3) 0.0452(8) Uani 1 1 d . . . . .
H20A H -0.094595 1.000760 -0.025337 0.068 Uiso 1 1 calc R U . . .
H20B H -0.038086 0.918874 0.025864 0.068 Uiso 1 1 calc R U . . .
H20C H -0.110491 0.936084 0.056530 0.068 Uiso 1 1 calc R U . . .
C21 C -0.19755(17) 0.8483(3) -0.0746(3) 0.0474(9) Uani 1 1 d . . . . .
H21A H -0.217310 0.846638 -0.022240 0.071 Uiso 1 1 calc R U . . .
H21B H -0.215953 0.786979 -0.111688 0.071 Uiso 1 1 calc R U . . .
H21C H -0.209926 0.917221 -0.104994 0.071 Uiso 1 1 calc R U . . .
N22 N 0.32030(11) 0.59903(18) 0.10890(13) 0.0201(4) Uani 1 1 d . . . . .
C23 C 0.35483(13) 0.5209(2) 0.07552(17) 0.0220(5) Uani 1 1 d . . . . .
C24 C 0.42229(14) 0.4937(2) 0.10852(17) 0.0241(6) Uani 1 1 d . . . . .
H24 H 0.445621 0.438214 0.083109 0.029 Uiso 1 1 calc R U . . .
C25 C 0.45546(14) 0.5510(2) 0.18111(18) 0.0262(6) Uani 1 1 d . . . . .
C26 C 0.42010(14) 0.6328(2) 0.21747(18) 0.0262(6) Uani 1 1 d . . . . .
H26 H 0.441601 0.672390 0.266794 0.031 Uiso 1 1 calc R U . . .
C27 C 0.35263(13) 0.6530(2) 0.17813(16) 0.0217(5) Uani 1 1 d . . . . .
N28 N 0.31198(11) 0.47252(18) 0.00483(14) 0.0222(5) Uani 1 1 d . . . . .
N29 N 0.24444(11) 0.50827(18) -0.01351(14) 0.0206(4) Uani 1 1 d . . . . .
C30 C 0.21522(14) 0.4532(2) -0.08281(16) 0.0230(5) Uani 1 1 d . . . . .
H30 H 0.168248 0.460833 -0.110498 0.028 Uiso 1 1 calc R U . . .
C31 C 0.26291(15) 0.3825(2) -0.10970(18) 0.0284(6) Uani 1 1 d . . . . .
H31 H 0.254542 0.334392 -0.157544 0.034 Uiso 1 1 calc R U . . .
C32 C 0.32423(15) 0.3964(2) -0.05302(18) 0.0268(6) Uani 1 1 d . . . . .
H32 H 0.366813 0.360091 -0.054023 0.032 Uiso 1 1 calc R U . . .
N33 N 0.30773(11) 0.72919(19) 0.20487(14) 0.0231(5) Uani 1 1 d . . . . .
N34 N 0.24009(11) 0.72987(19) 0.16012(14) 0.0229(5) Uani 1 1 d . . . . .
C35 C 0.20961(15) 0.8108(2) 0.19345(19) 0.0286(6) Uani 1 1 d . . . . .
H35 H 0.162473 0.831098 0.175421 0.034 Uiso 1 1 calc R U . . .
C36 C 0.25591(17) 0.8629(3) 0.2590(2) 0.0334(7) Uani 1 1 d . . . . .
H36 H 0.246315 0.923337 0.292576 0.040 Uiso 1 1 calc R U . . .
C37 C 0.31753(15) 0.8094(2) 0.26502(18) 0.0284(6) Uani 1 1 d . . . . .
H37 H 0.359311 0.825196 0.303852 0.034 Uiso 1 1 calc R U . . .
S38 S 0.54009(4) 0.50922(7) 0.22330(5) 0.0397(2) Uani 1 1 d . . . . .
C39 C 0.57023(15) 0.5984(3) 0.3146(2) 0.0355(7) Uani 1 1 d . . . . .
H39 H 0.531933 0.609333 0.347447 0.043 Uiso 1 1 calc R U . . .
C40 C 0.5925(2) 0.7084(4) 0.2854(3) 0.0630(12) Uani 1 1 d . . . . .
H40A H 0.607336 0.755508 0.335391 0.094 Uiso 1 1 calc R U . . .
H40B H 0.553508 0.742641 0.246917 0.094 Uiso 1 1 calc R U . . .
H40C H 0.631091 0.698350 0.254844 0.094 Uiso 1 1 calc R U . . .
C41 C 0.62972(18) 0.5366(4) 0.3709(2) 0.0524(10) Uani 1 1 d . . . . .
H41A H 0.666770 0.523735 0.338399 0.079 Uiso 1 1 calc R U . . .
H41B H 0.612680 0.466453 0.388350 0.079 Uiso 1 1 calc R U . . .
H41C H 0.647772 0.580182 0.422047 0.079 Uiso 1 1 calc R U . . .
B42A B 0.4532(5) 0.7709(10) 0.4755(6) 0.023(5) Uiso 0.5 1 d D . P A 1
F43A F 0.5242(2) 0.7809(4) 0.4896(3) 0.0506(10) Uiso 0.5 1 d D . P A 1
F44A F 0.4078(3) 0.8609(4) 0.4475(3) 0.0382(13) Uiso 0.5 1 d D . P A 1
F45A F 0.4281(3) 0.7401(4) 0.5486(3) 0.0382(12) Uiso 0.5 1 d D . P A 1
F46A F 0.4351(2) 0.6895(3) 0.4137(2) 0.0381(9) Uiso 0.5 1 d D . P A 1
B42B B 0.4527(7) 0.7813(10) 0.4771(8) 0.038(7) Uiso 0.5 1 d D . P B 2
F43B F 0.51612(19) 0.8155(3) 0.5227(2) 0.0376(8) Uiso 0.5 1 d D . P B 2
F44B F 0.4249(3) 0.8741(4) 0.4415(3) 0.0381(13) Uiso 0.5 1 d D . P B 2
F45B F 0.4210(3) 0.7185(5) 0.5316(4) 0.0596(19) Uiso 0.5 1 d D . P B 2
F46B F 0.4634(3) 0.7156(4) 0.4097(3) 0.0611(13) Uiso 0.5 1 d D . P B 2
B47A B 0.0612(4) 0.9774(7) 0.2261(4) 0.0190(17) Uiso 0.5 1 d . . P C 1
F48A F 0.12769(18) 1.0262(3) 0.2251(2) 0.0246(7) Uiso 0.5 1 d . . P C 1
F49A F 0.0072(3) 1.0540(5) 0.1972(4) 0.0400(16) Uiso 0.5 1 d . . P C 1
F50A F 0.0592(3) 0.9386(5) 0.3065(3) 0.0355(16) Uiso 0.5 1 d . . P C 1
F51A F 0.0521(2) 0.8911(3) 0.1732(2) 0.0323(8) Uiso 0.5 1 d . . P C 1
B47B B 0.0662(4) 1.0099(8) 0.2279(5) 0.025(2) Uiso 0.5 1 d . . P D 2
F48B F 0.1252(3) 1.0666(5) 0.2388(3) 0.0533(13) Uiso 0.5 1 d . . P D 2
F49B F 0.0111(3) 1.0763(5) 0.2090(4) 0.0436(17) Uiso 0.5 1 d . . P D 2
F50B F 0.0630(3) 0.9621(4) 0.3103(3) 0.0305(15) Uiso 0.5 1 d . . P D 2
F51B F 0.0647(3) 0.9300(5) 0.1628(3) 0.0542(13) Uiso 0.5 1 d . . P D 2
C52 C 0.5616(2) 0.5615(4) 0.5860(4) 0.0738(14) Uani 1 1 d . . . . .
H52A H 0.561582 0.481816 0.580235 0.111 Uiso 1 1 calc R U . . .
H52B H 0.540063 0.594390 0.531129 0.111 Uiso 1 1 calc R U . . .
H52C H 0.535281 0.582250 0.630311 0.111 Uiso 1 1 calc R U . . .
C53 C 0.6319(2) 0.6001(3) 0.6099(2) 0.0455(9) Uani 1 1 d . . . . .
N54 N 0.6876(2) 0.6286(3) 0.6266(3) 0.0707(12) 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 N2 1.900(2) . ?
Fe1 N9 1.984(2) . ?
Fe1 N14 1.971(2) . ?
Fe1 N22 1.898(2) . ?
Fe1 N29 1.974(2) . ?
Fe1 N34 1.966(2) . ?
N2 C3 1.332(3) . ?
N2 C7 1.347(3) . ?
C3 C4 1.378(4) . ?
C3 N8 1.404(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(4) . ?
C5 C6 1.406(4) . ?
C5 S18 1.747(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.361(4) . ?
C7 N13 1.404(3) . ?
N8 N9 1.383(3) . ?
N8 C12 1.363(3) . ?
N9 C10 1.321(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(4) . ?
C12 H12 0.9500 . ?
N13 N14 1.368(3) . ?
N13 C17 1.362(4) . ?
N14 C15 1.325(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.362(4) . ?
C17 H17 0.9500 . ?
S18 C19 1.817(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.516(5) . ?
C19 C21 1.524(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.337(3) . ?
N22 C27 1.336(3) . ?
C23 C24 1.372(4) . ?
C23 N28 1.402(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(4) . ?
C25 C26 1.402(4) . ?
C25 S38 1.749(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(4) . ?
C27 N33 1.402(3) . ?
N28 N29 1.376(3) . ?
N28 C32 1.360(3) . ?
N29 C30 1.325(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(4) . ?
C32 H32 0.9500 . ?
N33 N34 1.385(3) . ?
N33 C37 1.357(4) . ?
N34 C35 1.318(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(4) . ?
C37 H37 0.9500 . ?
S38 C39 1.823(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.515(5) . ?
C39 C41 1.532(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.376(11) . ?
B42A F44A 1.436(12) . ?
B42A F45A 1.394(10) . ?
B42A F46A 1.396(12) . ?
B42B F43B 1.384(13) . ?
B42B F44B 1.339(13) . ?
B42B F45B 1.389(13) . ?
B42B F46B 1.384(13) . ?
B47A F48A 1.439(8) . ?
B47A F49A 1.427(9) . ?
B47A F50A 1.368(9) . ?
B47A F51A 1.340(9) . ?
B47B F48B 1.335(10) . ?
B47B F49B 1.343(10) . ?
B47B F50B 1.444(9) . ?
B47B F51B 1.418(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.442(6) . ?
C53 N54 1.131(5) . ?

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
N2 Fe1 N9 79.53(9) . . ?
N2 Fe1 N14 79.94(9) . . ?
N2 Fe1 N29 103.77(9) . . ?
N2 Fe1 N34 96.64(9) . . ?
N14 Fe1 N9 159.47(9) . . ?
N14 Fe1 N29 92.36(9) . . ?
N22 Fe1 N2 174.21(9) . . ?
N22 Fe1 N9 105.18(9) . . ?
N22 Fe1 N14 95.34(9) . . ?
N22 Fe1 N29 79.64(9) . . ?
N22 Fe1 N34 80.09(9) . . ?
N29 Fe1 N9 92.07(9) . . ?
N34 Fe1 N9 90.85(10) . . ?
N34 Fe1 N14 91.95(10) . . ?
N34 Fe1 N29 159.57(9) . . ?
C3 N2 Fe1 120.96(18) . . ?
C3 N2 C7 118.7(2) . . ?
C7 N2 Fe1 119.70(18) . . ?
N2 C3 C4 123.7(2) . . ?
N2 C3 N8 110.3(2) . . ?
C4 C3 N8 125.9(2) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.7(2) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 S18 125.0(2) . . ?
C6 C5 S18 115.0(2) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.8(3) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 123.0(2) . . ?
N2 C7 N13 110.3(2) . . ?
C6 C7 N13 126.7(3) . . ?
N9 N8 C3 116.4(2) . . ?
C12 N8 C3 132.4(2) . . ?
C12 N8 N9 111.0(2) . . ?
N8 N9 Fe1 112.44(16) . . ?
C10 N9 Fe1 142.62(19) . . ?
C10 N9 N8 104.9(2) . . ?
N9 C10 H10 124.4 . . ?
N9 C10 C11 111.2(2) . . ?
C11 C10 H10 124.4 . . ?
C10 C11 H11 126.9 . . ?
C12 C11 C10 106.2(3) . . ?
C12 C11 H11 126.9 . . ?
N8 C12 H12 126.6 . . ?
C11 C12 N8 106.7(2) . . ?
C11 C12 H12 126.6 . . ?
N14 N13 C7 116.8(2) . . ?
C17 N13 C7 131.9(2) . . ?
C17 N13 N14 111.2(2) . . ?
N13 N14 Fe1 112.73(16) . . ?
C15 N14 Fe1 142.3(2) . . ?
C15 N14 N13 105.0(2) . . ?
N14 C15 H15 124.4 . . ?
N14 C15 C16 111.2(3) . . ?
C16 C15 H15 124.4 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.9(3) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 106.7(3) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.28(14) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 110.9(2) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 111.6(3) . . ?
C21 C19 S18 105.9(2) . . ?
C21 C19 H19 109.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.55(18) . . ?
C27 N22 Fe1 120.32(18) . . ?
C27 N22 C23 118.7(2) . . ?
N22 C23 C24 123.2(2) . . ?
N22 C23 N28 110.2(2) . . ?
C24 C23 N28 126.6(2) . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.5(2) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 S38 115.6(2) . . ?
C26 C25 S38 124.0(2) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.7(2) . . ?
C27 C26 H26 121.6 . . ?
N22 C27 C26 123.6(2) . . ?
N22 C27 N33 110.3(2) . . ?
C26 C27 N33 126.0(2) . . ?
N29 N28 C23 116.6(2) . . ?
C32 N28 C23 132.3(2) . . ?
C32 N28 N29 111.1(2) . . ?
N28 N29 Fe1 112.74(16) . . ?
C30 N29 Fe1 141.84(19) . . ?
C30 N29 N28 105.4(2) . . ?
N29 C30 H30 124.6 . . ?
N29 C30 C31 110.9(2) . . ?
C31 C30 H30 124.6 . . ?
C30 C31 H31 126.9 . . ?
C32 C31 C30 106.2(2) . . ?
C32 C31 H31 126.9 . . ?
N28 C32 C31 106.5(2) . . ?
N28 C32 H32 126.8 . . ?
C31 C32 H32 126.8 . . ?
N34 N33 C27 116.5(2) . . ?
C37 N33 C27 132.7(2) . . ?
C37 N33 N34 110.7(2) . . ?
N33 N34 Fe1 112.47(16) . . ?
C35 N34 Fe1 142.1(2) . . ?
C35 N34 N33 105.3(2) . . ?
N34 C35 H35 124.5 . . ?
N34 C35 C36 111.0(3) . . ?
C36 C35 H35 124.5 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.1(3) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 C36 106.9(3) . . ?
N33 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39 105.92(14) . . ?
S38 C39 H39 109.2 . . ?
C40 C39 S38 111.0(3) . . ?
C40 C39 H39 109.2 . . ?
C40 C39 C41 112.6(3) . . ?
C41 C39 S38 105.5(2) . . ?
C41 C39 H39 109.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F43A B42A F44A 122.3(9) . . ?
F43A B42A F45A 113.2(8) . . ?
F43A B42A F46A 107.2(8) . . ?
F45A B42A F44A 99.7(7) . . ?
F45A B42A F46A 107.9(8) . . ?
F46A B42A F44A 105.6(7) . . ?
F43B B42B F45B 107.8(9) . . ?
F44B B42B F43B 102.8(9) . . ?
F44B B42B F45B 122.5(10) . . ?
F44B B42B F46B 106.0(9) . . ?
F46B B42B F43B 109.2(9) . . ?
F46B B42B F45B 108.0(9) . . ?
F49A B47A F48A 110.2(6) . . ?
F50A B47A F48A 109.8(5) . . ?
F50A B47A F49A 112.3(6) . . ?
F51A B47A F48A 109.6(5) . . ?
F51A B47A F49A 108.2(6) . . ?
F51A B47A F50A 106.7(7) . . ?
F48B B47B F49B 111.0(8) . . ?
F48B B47B F50B 106.1(6) . . ?
F48B B47B F51B 110.6(6) . . ?
F49B B47B F50B 106.1(6) . . ?
F49B B47B F51B 110.3(6) . . ?
F51B B47B F50B 112.5(7) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N54 C53 C52 177.8(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_acn170a
_database_code_depnum_ccdc_archive 'CCDC 1976602'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1829(3)
_cell_length_b                   11.9583(2)
_cell_length_c                   15.8165(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.624(1)
_cell_angle_gamma                90.00
_cell_volume                     3763.64(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6861
_cell_measurement_temperature    170(2)
_cell_measurement_theta_min      4.30
_cell_measurement_theta_max      73.53
_exptl_absorpt_coefficient_mu    4.956
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15188
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.84
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6056
_reflns_number_total             7258
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7258
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0713P)²+4.9534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1466
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 two equally occupied orientations, which were modelled using the fixed 
 restraints C---S = 1.82(2), C---C = 1.52(2), 1,3-C---C---C = 2.48(2) and 
 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions are also disordered over 
 two half-occupied sites. The refined restraints B---F = 1.39(2) and F...F 
 = 2.27(2) Å were applied to those residues. Finally, the acetonitrile 
 molecule is also disordered and was refined with three sites with 
 occupancies of 0.40, 0.40 and 0.20. These were modelled with the fixed 
 restraints C---C = 1.48(2), C---N = 1.15(2) and 1,3-C...N = 2.63(2) Å. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms 
 were placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38605 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38605 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.26342 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.26342 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38605 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38605 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.26342 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.26342 with sigma of 0.02
 C52A-C53A = C52B-C53B = C52C-C53C
 1.48 with sigma of 0.02
 C53A-N54A = C53B-N54B = C53C-N54C
 1.15 with sigma of 0.02
 C52A-N54A = C52B-N54B = C52C-N54C
 2.63 with sigma of 0.02
 S38-C39A = S38-C39B
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B
 2.83 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C39B(0.5) H39B(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5) F43B(0.5)
 F44B(0.5) F45B(0.5) F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5)
 F51A(0.5) B47B(0.5) F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) C52A(0.4)
 H52A(0.4) H52B(0.4) H52C(0.4) C53A(0.4) N54A(0.4) C52B(0.4) H52D(0.4)
 H52E(0.4) H52F(0.4) C53B(0.4) N54B(0.4) C52C(0.2) H52G(0.2) H52H(0.2)
 H52I(0.2) C53C(0.2) N54C(0.2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C52C(H52G,H52H,H52I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22190(2) 0.60496(4) 0.05619(3) 0.02478(14) Uani 1 1 d . . .
N2 N 0.11600(12) 0.6292(2) 0.03247(16) 0.0240(5) Uani 1 1 d . . .
C3 C 0.08814(15) 0.7073(3) -0.02277(19) 0.0233(6) Uani 1 1 d . . .
C4 C 0.02159(15) 0.7389(3) -0.0319(2) 0.0259(6) Uani 1 1 d . . .
H4 H 0.0034 0.7939 -0.0725 0.031 Uiso 1 1 calc R . .
C5 C -0.01790(15) 0.6869(3) 0.0210(2) 0.0271(6) Uani 1 1 d . . .
C6 C 0.01048(16) 0.6046(3) 0.0794(2) 0.0291(7) Uani 1 1 d . . .
H6 H -0.0155 0.5678 0.1159 0.035 Uiso 1 1 calc R . .
C7 C 0.07692(15) 0.5794(3) 0.0818(2) 0.0255(6) Uani 1 1 d . . .
N8 N 0.13465(12) 0.7558(2) -0.06846(16) 0.0242(5) Uani 1 1 d . . .
N9 N 0.20152(12) 0.7333(2) -0.04198(17) 0.0272(6) Uani 1 1 d . . .
C10 C 0.23317(17) 0.7972(3) -0.0905(2) 0.0343(7) Uani 1 1 d . . .
H10 H 0.2806 0.7998 -0.0867 0.041 Uiso 1 1 calc R . .
C11 C 0.18813(18) 0.8607(3) -0.1484(2) 0.0378(8) Uani 1 1 d . . .
H11 H 0.1988 0.9127 -0.1896 0.045 Uiso 1 1 calc R . .
C12 C 0.12569(17) 0.8321(3) -0.1333(2) 0.0303(7) Uani 1 1 d . . .
H12 H 0.0840 0.8601 -0.1623 0.036 Uiso 1 1 calc R . .
N13 N 0.11120(13) 0.4984(2) 0.13738(17) 0.0275(6) Uani 1 1 d . . .
N14 N 0.17881(13) 0.4856(2) 0.13869(18) 0.0297(6) Uani 1 1 d . . .
C15 C 0.19582(19) 0.3999(3) 0.1906(2) 0.0371(8) Uani 1 1 d . . .
H15 H 0.2402 0.3713 0.2044 0.045 Uiso 1 1 calc R . .
C16 C 0.1407(2) 0.3563(3) 0.2227(2) 0.0418(9) Uani 1 1 d . . .
H16 H 0.1404 0.2950 0.2608 0.050 Uiso 1 1 calc R . .
C17 C 0.08726(19) 0.4215(3) 0.1872(2) 0.0364(8) Uani 1 1 d . . .
H17 H 0.0420 0.4140 0.1959 0.044 Uiso 1 1 calc R . .
S18 S -0.10307(4) 0.71333(7) 0.02013(6) 0.0349(2) Uani 1 1 d . . .
C19 C -0.11973(16) 0.8469(3) -0.0344(2) 0.0345(8) Uani 1 1 d . . .
H19 H -0.1034 0.8441 -0.0906 0.041 Uiso 1 1 calc R . .
C20 C -0.0850(2) 0.9409(3) 0.0189(3) 0.0480(10) Uani 1 1 d . . .
H20A H -0.0944 1.0117 -0.0119 0.072 Uiso 1 1 calc R . .
H20B H -0.0364 0.9274 0.0296 0.072 Uiso 1 1 calc R . .
H20C H -0.1015 0.9446 0.0737 0.072 Uiso 1 1 calc R . .
C21 C -0.19594(19) 0.8606(4) -0.0503(3) 0.0532(11) Uani 1 1 d . . .
H21A H -0.2121 0.8629 0.0047 0.080 Uiso 1 1 calc R . .
H21B H -0.2166 0.7974 -0.0843 0.080 Uiso 1 1 calc R . .
H21C H -0.2080 0.9304 -0.0816 0.080 Uiso 1 1 calc R . .
N22 N 0.32473(12) 0.5801(2) 0.10765(16) 0.0231(5) Uani 1 1 d . . .
C23 C 0.36121(15) 0.5026(2) 0.07576(19) 0.0229(6) Uani 1 1 d . . .
C24 C 0.42723(16) 0.4800(3) 0.1084(2) 0.0282(7) Uani 1 1 d . . .
H24 H 0.4516 0.4245 0.0835 0.034 Uiso 1 1 calc R . .
C25 C 0.45724(15) 0.5418(3) 0.1799(2) 0.0289(7) Uani 1 1 d D A .
C26 C 0.42053(16) 0.6247(3) 0.2136(2) 0.0273(7) Uani 1 1 d . . .
H26 H 0.4399 0.6685 0.2615 0.033 Uiso 1 1 calc R . .
C27 C 0.35455(15) 0.6401(3) 0.17414(19) 0.0234(6) Uani 1 1 d . . .
N28 N 0.32444(12) 0.4473(2) 0.00437(16) 0.0249(5) Uani 1 1 d . . .
N29 N 0.25880(12) 0.4778(2) -0.02253(17) 0.0255(5) Uani 1 1 d . . .
C30 C 0.23790(17) 0.4158(3) -0.0908(2) 0.0303(7) Uani 1 1 d . . .
H30 H 0.1939 0.4191 -0.1235 0.036 Uiso 1 1 calc R . .
C31 C 0.28868(18) 0.3449(3) -0.1089(2) 0.0386(8) Uani 1 1 d . . .
H31 H 0.2859 0.2919 -0.1541 0.046 Uiso 1 1 calc R . .
C32 C 0.34348(18) 0.3680(3) -0.0474(2) 0.0362(8) Uani 1 1 d . . .
H32 H 0.3866 0.3344 -0.0422 0.043 Uiso 1 1 calc R . .
N33 N 0.31220(13) 0.7223(2) 0.19968(16) 0.0258(5) Uani 1 1 d . . .
N34 N 0.24796(13) 0.7301(2) 0.15570(17) 0.0292(6) Uani 1 1 d . . .
C35 C 0.22181(18) 0.8178(3) 0.1892(2) 0.0347(7) Uani 1 1 d . . .
H35 H 0.1772 0.8440 0.1715 0.042 Uiso 1 1 calc R . .
C36 C 0.26819(19) 0.8666(3) 0.2535(2) 0.0374(8) Uani 1 1 d . . .
H36 H 0.2614 0.9305 0.2868 0.045 Uiso 1 1 calc R . .
C37 C 0.32510(17) 0.8046(3) 0.2592(2) 0.0328(7) Uani 1 1 d . . .
H37 H 0.3660 0.8166 0.2975 0.039 Uiso 1 1 calc R . .
S38 S 0.53996(4) 0.50609(8) 0.22180(6) 0.0422(2) Uani 1 1 d D . .
C39A C 0.5660(4) 0.5981(7) 0.3129(5) 0.0276(19) Uiso 0.50 1 d PD A 1
H39A H 0.5288 0.6060 0.3470 0.033 Uiso 0.50 1 calc PR A 1
C40A C 0.5836(5) 0.7119(8) 0.2798(6) 0.047(2) Uiso 0.50 1 d PD A 1
H40A H 0.5436 0.7448 0.2452 0.070 Uiso 0.50 1 calc PR A 1
H40B H 0.6188 0.7031 0.2445 0.070 Uiso 0.50 1 calc PR A 1
H40C H 0.5998 0.7611 0.3284 0.070 Uiso 0.50 1 calc PR A 1
C41A C 0.6272(4) 0.5456(7) 0.3681(5) 0.0365(17) Uiso 0.50 1 d PD A 1
H41A H 0.6149 0.4723 0.3886 0.055 Uiso 0.50 1 calc PR A 1
H41B H 0.6428 0.5942 0.4173 0.055 Uiso 0.50 1 calc PR A 1
H41C H 0.6631 0.5364 0.3339 0.055 Uiso 0.50 1 calc PR A 1
C39B C 0.5683(4) 0.6218(7) 0.2964(5) 0.035(2) Uiso 0.50 1 d PD A 2
H39B H 0.5349 0.6322 0.3359 0.041 Uiso 0.50 1 calc PR A 2
C40B C 0.5764(5) 0.7295(7) 0.2523(6) 0.045(2) Uiso 0.50 1 d PD A 2
H40D H 0.5331 0.7523 0.2191 0.067 Uiso 0.50 1 calc PR A 2
H40E H 0.6093 0.7202 0.2137 0.067 Uiso 0.50 1 calc PR A 2
H40F H 0.5923 0.7870 0.2951 0.067 Uiso 0.50 1 calc PR A 2
C41B C 0.6340(5) 0.5790(8) 0.3479(6) 0.049(2) Uiso 0.50 1 d PD A 2
H41D H 0.6261 0.5072 0.3744 0.074 Uiso 0.50 1 calc PR A 2
H41E H 0.6510 0.6333 0.3927 0.074 Uiso 0.50 1 calc PR A 2
H41F H 0.6671 0.5691 0.3097 0.074 Uiso 0.50 1 calc PR A 2
B42A B 0.4407(6) 0.7621(10) 0.4782(7) 0.026(5) Uiso 0.50 1 d PD B 1
F43A F 0.4948(2) 0.8164(4) 0.5290(3) 0.0338(11) Uiso 0.50 1 d PD B 1
F44A F 0.3859(2) 0.8356(4) 0.4557(3) 0.0398(12) Uiso 0.50 1 d PD B 1
F45A F 0.4169(5) 0.6799(8) 0.5232(6) 0.093(3) Uiso 0.50 1 d PD B 1
F46A F 0.4641(3) 0.7273(5) 0.4051(3) 0.0522(13) Uiso 0.50 1 d PD B 1
B42B B 0.4373(8) 0.7690(12) 0.4752(10) 0.050(9) Uiso 0.50 1 d PD C 2
F43B F 0.5012(4) 0.8024(8) 0.5079(6) 0.097(3) Uiso 0.50 1 d PD C 2
F44B F 0.4014(3) 0.8618(5) 0.4438(3) 0.0480(14) Uiso 0.50 1 d PD C 2
F45B F 0.4125(4) 0.7068(6) 0.5385(5) 0.065(2) Uiso 0.50 1 d PD C 2
F46B F 0.4417(3) 0.6893(5) 0.4111(3) 0.0602(14) Uiso 0.50 1 d PD C 2
B47A B 0.0751(5) 0.9851(9) 0.2274(6) 0.034(3) Uiso 0.50 1 d PD D 1
F48A F 0.1389(3) 1.0348(5) 0.2245(3) 0.0384(14) Uiso 0.50 1 d PD D 1
F49A F 0.0209(3) 1.0596(5) 0.2042(4) 0.0436(15) Uiso 0.50 1 d PD D 1
F50A F 0.0701(3) 0.9392(5) 0.3041(3) 0.0441(16) Uiso 0.50 1 d PD D 1
F51A F 0.0664(3) 0.8973(5) 0.1742(3) 0.0471(14) Uiso 0.50 1 d PD D 1
B47B B 0.0796(5) 1.0087(9) 0.2287(6) 0.028(3) Uiso 0.50 1 d PD E 2
F48B F 0.1386(3) 1.0657(5) 0.2348(4) 0.0471(17) Uiso 0.50 1 d PD E 2
F49B F 0.0304(3) 1.0885(5) 0.2127(4) 0.0478(16) Uiso 0.50 1 d PD E 2
F50B F 0.0819(3) 0.9654(5) 0.3135(3) 0.0392(14) Uiso 0.50 1 d PD E 2
F51B F 0.0740(3) 0.9300(5) 0.1615(3) 0.0479(15) Uiso 0.50 1 d PD E 2
C52A C 0.5583(7) 0.5641(17) 0.5892(11) 0.059(6) Uiso 0.40 1 d PD F 1
H52A H 0.5566 0.6200 0.5436 0.088 Uiso 0.40 1 calc PR F 1
H52B H 0.5304 0.5888 0.6308 0.088 Uiso 0.40 1 calc PR F 1
H52C H 0.5413 0.4925 0.5642 0.088 Uiso 0.40 1 calc PR F 1
C53A C 0.6286(8) 0.5501(16) 0.6329(11) 0.038(4) Uiso 0.40 1 d PD F 1
N54A N 0.6792(6) 0.5291(11) 0.6727(8) 0.055(3) Uiso 0.40 1 d PD F 1
C52B C 0.5650(7) 0.5584(16) 0.5727(13) 0.045(4) Uiso 0.40 1 d PD G 2
H52D H 0.5552 0.6307 0.5442 0.067 Uiso 0.40 1 calc PR G 2
H52E H 0.5357 0.5480 0.6158 0.067 Uiso 0.40 1 calc PR G 2
H52F H 0.5568 0.4983 0.5302 0.067 Uiso 0.40 1 calc PR G 2
C53B C 0.6360(6) 0.5556(14) 0.6151(9) 0.045(4) Uiso 0.40 1 d PD G 2
N54B N 0.6890(6) 0.5598(13) 0.6500(9) 0.070(3) Uiso 0.40 1 d PD G 2
C52C C 0.5773(14) 0.565(3) 0.5502(15) 0.063(9) Uiso 0.20 1 d PD H 3
H52G H 0.5345 0.6041 0.5495 0.095 Uiso 0.20 1 calc PR H 3
H52H H 0.5688 0.4865 0.5354 0.095 Uiso 0.20 1 calc PR H 3
H52I H 0.6016 0.5999 0.5082 0.095 Uiso 0.20 1 calc PR H 3
C53C C 0.6186(14) 0.574(3) 0.6375(18) 0.057(10) Uiso 0.20 1 d PD H 3
N54C N 0.6672(9) 0.5750(19) 0.6887(12) 0.051(5) Uiso 0.20 1 d PD H 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 N2 2.127(3) . ?
Fe1 N9 2.173(3) . ?
Fe1 N14 2.208(3) . ?
Fe1 N22 2.120(2) . ?
Fe1 N29 2.174(3) . ?
Fe1 N34 2.172(3) . ?
N2 C3 1.337(4) . ?
N2 C7 1.338(4) . ?
C3 C4 1.380(4) . ?
C3 N8 1.402(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.404(5) . ?
C5 S18 1.746(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(4) . ?
C7 N13 1.409(4) . ?
N8 N9 1.371(3) . ?
N8 C12 1.362(4) . ?
N9 C10 1.321(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.370(4) . ?
N13 C17 1.351(4) . ?
N14 C15 1.322(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(5) . ?
C17 H17 0.9500 . ?
S18 C19 1.819(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.506(5) . ?
C19 C21 1.525(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.334(4) . ?
N22 C27 1.332(4) . ?
C23 C24 1.373(4) . ?
C23 N28 1.408(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(5) . ?
C25 C26 1.395(5) . ?
C25 S38 1.743(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C27 N33 1.405(4) . ?
N28 N29 1.371(3) . ?
N28 C32 1.350(4) . ?
N29 C30 1.320(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.368(4) . ?
N33 C37 1.357(4) . ?
N34 C35 1.324(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.357(5) . ?
C37 H37 0.9500 . ?
S38 C39A 1.819(7) . ?
S38 C39B 1.846(8) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.521(11) . ?
C39A C41A 1.523(10) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.487(11) . ?
C39B C41B 1.523(10) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
B42A F43A 1.402(11) . ?
B42A F44A 1.410(13) . ?
B42A F45A 1.348(12) . ?
B42A F46A 1.385(11) . ?
B42B F43B 1.367(15) . ?
B42B F44B 1.373(14) . ?
B42B F45B 1.405(14) . ?
B42B F46B 1.404(15) . ?
B47A F48A 1.426(11) . ?
B47A F49A 1.410(10) . ?
B47A F50A 1.351(10) . ?
B47A F51A 1.339(11) . ?
B47B F48B 1.362(11) . ?
B47B F49B 1.369(10) . ?
B47B F50B 1.431(10) . ?
B47B F51B 1.410(10) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C53A 1.480(14) . ?
C53A N54A 1.134(12) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B C53B 1.478(12) . ?
C53B N54B 1.120(12) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C C53C 1.493(17) . ?
C53C N54C 1.163(16) . ?

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
N2 Fe1 N9 73.33(10) . . ?
N2 Fe1 N14 73.09(10) . . ?
N2 Fe1 N29 115.14(10) . . ?
N2 Fe1 N34 98.53(10) . . ?
N9 Fe1 N14 146.37(10) . . ?
N9 Fe1 N29 97.28(10) . . ?
N22 Fe1 N2 167.75(10) . . ?
N22 Fe1 N9 115.45(10) . . ?
N22 Fe1 N14 98.01(10) . . ?
N22 Fe1 N29 73.41(10) . . ?
N22 Fe1 N34 73.47(10) . . ?
N29 Fe1 N14 95.34(10) . . ?
N34 Fe1 N9 91.44(11) . . ?
N34 Fe1 N14 95.09(11) . . ?
N34 Fe1 N29 146.33(10) . . ?
C3 N2 Fe1 120.7(2) . . ?
C3 N2 C7 117.9(3) . . ?
C7 N2 Fe1 120.6(2) . . ?
N2 C3 C4 123.7(3) . . ?
N2 C3 N8 112.4(3) . . ?
C4 C3 N8 123.8(3) . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.3(3) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 S18 125.1(2) . . ?
C6 C5 S18 115.2(2) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.6(3) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C6 123.7(3) . . ?
N2 C7 N13 113.2(3) . . ?
C6 C7 N13 123.0(3) . . ?
N9 N8 C3 118.1(2) . . ?
C12 N8 C3 130.5(3) . . ?
C12 N8 N9 111.2(3) . . ?
N8 N9 Fe1 114.56(19) . . ?
C10 N9 Fe1 140.5(2) . . ?
C10 N9 N8 104.8(3) . . ?
N9 C10 H10 124.2 . . ?
N9 C10 C11 111.7(3) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 H11 127.3 . . ?
C12 C11 C10 105.4(3) . . ?
C12 C11 H11 127.3 . . ?
N8 C12 C11 106.9(3) . . ?
N8 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
N14 N13 C7 118.0(3) . . ?
C17 N13 C7 130.2(3) . . ?
C17 N13 N14 111.6(3) . . ?
N13 N14 Fe1 114.12(19) . . ?
C15 N14 Fe1 141.3(3) . . ?
C15 N14 N13 104.5(3) . . ?
N14 C15 H15 124.0 . . ?
N14 C15 C16 112.0(3) . . ?
C16 C15 H15 124.0 . . ?
C15 C16 H16 127.5 . . ?
C17 C16 C15 104.9(3) . . ?
C17 C16 H16 127.5 . . ?
N13 C17 C16 107.0(3) . . ?
N13 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C5 S18 C19 105.46(16) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 111.0(3) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 112.0(3) . . ?
C21 C19 S18 105.9(3) . . ?
C21 C19 H19 109.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.3(2) . . ?
C27 N22 Fe1 120.8(2) . . ?
C27 N22 C23 117.9(3) . . ?
N22 C23 C24 123.8(3) . . ?
N22 C23 N28 112.3(3) . . ?
C24 C23 N28 123.9(3) . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.5(3) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 S38 115.8(3) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 S38 124.4(2) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.0(3) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 123.9(3) . . ?
N22 C27 N33 112.8(3) . . ?
C26 C27 N33 123.3(3) . . ?
N29 N28 C23 118.4(2) . . ?
C32 N28 C23 130.6(3) . . ?
C32 N28 N29 110.9(3) . . ?
N28 N29 Fe1 114.48(18) . . ?
C30 N29 Fe1 140.2(2) . . ?
C30 N29 N28 105.3(3) . . ?
N29 C30 H30 124.3 . . ?
N29 C30 C31 111.3(3) . . ?
C31 C30 H30 124.3 . . ?
C30 C31 H31 127.3 . . ?
C32 C31 C30 105.3(3) . . ?
C32 C31 H31 127.3 . . ?
N28 C32 C31 107.1(3) . . ?
N28 C32 H32 126.5 . . ?
C31 C32 H32 126.5 . . ?
N34 N33 C27 118.1(2) . . ?
C37 N33 C27 130.6(3) . . ?
C37 N33 N34 111.0(3) . . ?
N33 N34 Fe1 114.57(19) . . ?
C35 N34 Fe1 140.5(2) . . ?
C35 N34 N33 104.9(3) . . ?
N34 C35 H35 124.4 . . ?
N34 C35 C36 111.1(3) . . ?
C36 C35 H35 124.4 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.1(3) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 C36 106.7(3) . . ?
N33 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39A 106.5(3) . . ?
C25 S38 C39B 103.5(3) . . ?
S38 C39A H39A 109.9 . . ?
C40A C39A S38 108.8(6) . . ?
C40A C39A H39A 109.9 . . ?
C40A C39A C41A 110.6(6) . . ?
C41A C39A S38 107.7(5) . . ?
C41A C39A H39A 109.9 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38 C39B H39B 108.9 . . ?
C40B C39B S38 113.3(6) . . ?
C40B C39B H39B 108.9 . . ?
C40B C39B C41B 112.8(7) . . ?
C41B C39B S38 103.8(6) . . ?
C41B C39B H39B 108.9 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F43A B42A F44A 111.1(8) . . ?
F45A B42A F43A 110.3(9) . . ?
F45A B42A F44A 104.7(9) . . ?
F45A B42A F46A 115.0(9) . . ?
F46A B42A F43A 106.0(8) . . ?
F46A B42A F44A 109.8(9) . . ?
F43B B42B F44B 108.0(11) . . ?
F43B B42B F45B 108.1(11) . . ?
F43B B42B F46B 107.6(11) . . ?
F44B B42B F45B 117.2(11) . . ?
F44B B42B F46B 112.4(11) . . ?
F46B B42B F45B 103.2(10) . . ?
F49A B47A F48A 113.1(8) . . ?
F50A B47A F48A 113.7(7) . . ?
F50A B47A F49A 108.6(7) . . ?
F51A B47A F48A 109.3(7) . . ?
F51A B47A F49A 108.5(7) . . ?
F51A B47A F50A 103.0(8) . . ?
F48B B47B F49B 105.2(8) . . ?
F48B B47B F50B 103.0(7) . . ?
F48B B47B F51B 110.3(7) . . ?
F49B B47B F50B 109.5(7) . . ?
F49B B47B F51B 111.2(7) . . ?
F51B B47B F50B 116.8(8) . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C53A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N54A C53A C52A 171(2) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B C52B H52D 109.5 . . ?
C53B C52B H52E 109.5 . . ?
C53B C52B H52F 109.5 . . ?
N54B C53B C52B 175.3(19) . . ?
C53C C52C H52G 109.5 . . ?
C53C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C53C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N54C C53C C52C 157(3) . . ?

####################################################################### 
# 
# 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_acn220b
_database_code_depnum_ccdc_archive 'CCDC 1976599'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1813(3)
_cell_length_b                   11.9949(2)
_cell_length_c                   15.9557(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.865(1)
_cell_angle_gamma                90.00
_cell_volume                     3805.33(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    220(2)
_cell_measurement_theta_min      4.62
_cell_measurement_theta_max      73.57
_exptl_absorpt_coefficient_mu    4.901
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15368
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.71
_diffrn_reflns_theta_min         4.30
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5843
_reflns_number_total             7330
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7330
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0865P)²+5.0889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1763
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 two equally occupied orientations, which were modelled using the fixed 
 restraints C---S = 1.82(2), C---C = 1.52(2), 1,3-C---C---C = 2.48(2) and 
 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions are also disordered over 
 two sites, one of which was modelled using a common, fully occupied B atom. 
 The refined restraints B---F = 1.38(2) and F...F = 2.25(2) Å were applied 
 to those residues. Finally, the acetonitrile molecule is also disordered 
 and was refined with three sites with occupancies of 0.40, 0.40 and 0.20. 
 These were modelled with the fixed restraints C---C = 1.48(2), C---N = 
 1.15(2) and 1,3-C...N = 2.63(2) Å. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms 
 were placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38034 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38034 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.254095 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.254095 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38034 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38034 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.254095 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.254095 with sigma of 0.02
 C52A-C53A = C52B-C53B = C52C-C53C
 1.48 with sigma of 0.02
 C53A-N54A = C53B-N54B = C53C-N54C
 1.15 with sigma of 0.02
 C52A-N54A = C52B-N54B = C52C-N54C
 2.63 with sigma of 0.02
 S38-C39A = S38-C39B
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B
 2.83 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C39B(0.5) H39B(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) F43B(0.5) F44B(0.5) F45B(0.5)
 F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5) F51A(0.5) B47B(0.5)
 F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) C52A(0.4) H52A(0.4) H52B(0.4)
 H52C(0.4) C53A(0.4) N54A(0.4) C52B(0.4) H52D(0.4) H52E(0.4) H52F(0.4)
 C53B(0.4) N54B(0.4) C52C(0.2) H52G(0.2) H52H(0.2) H52I(0.2) C53C(0.2) N54C(0.2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C52C(H52G,H52H,H52I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22189(3) 0.60627(5) 0.05631(4) 0.03282(17) Uani 1 1 d . . .
N2 N 0.11569(14) 0.6300(3) 0.03231(19) 0.0319(6) Uani 1 1 d . . .
C3 C 0.08786(17) 0.7075(3) -0.0223(2) 0.0304(7) Uani 1 1 d . . .
C4 C 0.02123(17) 0.7390(3) -0.0320(2) 0.0350(8) Uani 1 1 d . . .
H4 H 0.0030 0.7935 -0.0726 0.042 Uiso 1 1 calc R . .
C5 C -0.01814(18) 0.6876(3) 0.0204(3) 0.0363(8) Uani 1 1 d . . .
C6 C 0.01038(19) 0.6059(3) 0.0785(3) 0.0385(8) Uani 1 1 d . . .
H6 H -0.0156 0.5694 0.1147 0.046 Uiso 1 1 calc R . .
C7 C 0.07678(18) 0.5806(3) 0.0814(2) 0.0337(8) Uani 1 1 d . . .
N8 N 0.13409(14) 0.7558(3) -0.06823(19) 0.0326(6) Uani 1 1 d . . .
N9 N 0.20101(14) 0.7329(3) -0.0421(2) 0.0360(7) Uani 1 1 d . . .
C10 C 0.2327(2) 0.7960(4) -0.0908(3) 0.0451(10) Uani 1 1 d . . .
H10 H 0.2802 0.7985 -0.0871 0.054 Uiso 1 1 calc R . .
C11 C 0.1872(2) 0.8587(4) -0.1483(3) 0.0501(11) Uani 1 1 d . . .
H11 H 0.1976 0.9099 -0.1895 0.060 Uiso 1 1 calc R . .
C12 C 0.1250(2) 0.8309(3) -0.1329(2) 0.0397(9) Uani 1 1 d . . .
H12 H 0.0832 0.8587 -0.1619 0.048 Uiso 1 1 calc R . .
N13 N 0.11119(15) 0.5003(3) 0.1367(2) 0.0362(7) Uani 1 1 d . . .
N14 N 0.17888(16) 0.4879(3) 0.1384(2) 0.0391(7) Uani 1 1 d . . .
C15 C 0.1962(2) 0.4031(4) 0.1903(3) 0.0484(10) Uani 1 1 d . . .
H15 H 0.2406 0.3745 0.2041 0.058 Uiso 1 1 calc R . .
C16 C 0.1411(3) 0.3603(4) 0.2226(3) 0.0543(11) Uani 1 1 d . . .
H16 H 0.1409 0.2999 0.2611 0.065 Uiso 1 1 calc R . .
C17 C 0.0878(2) 0.4243(4) 0.1869(3) 0.0460(10) Uani 1 1 d . . .
H17 H 0.0426 0.4168 0.1957 0.055 Uiso 1 1 calc R . .
S18 S -0.10328(4) 0.71386(9) 0.01941(8) 0.0476(3) Uani 1 1 d . . .
C19 C -0.12009(19) 0.8465(4) -0.0350(3) 0.0460(10) Uani 1 1 d . . .
H19 H -0.1037 0.8436 -0.0907 0.055 Uiso 1 1 calc R . .
C20 C -0.0858(3) 0.9407(4) 0.0175(4) 0.0647(14) Uani 1 1 d . . .
H20A H -0.0947 1.0108 -0.0139 0.097 Uiso 1 1 calc R . .
H20B H -0.0372 0.9271 0.0295 0.097 Uiso 1 1 calc R . .
H20C H -0.1031 0.9456 0.0712 0.097 Uiso 1 1 calc R . .
C21 C -0.1964(2) 0.8595(5) -0.0511(4) 0.0721(16) Uani 1 1 d . . .
H21A H -0.2126 0.8615 0.0033 0.108 Uiso 1 1 calc R . .
H21B H -0.2169 0.7963 -0.0849 0.108 Uiso 1 1 calc R . .
H21C H -0.2087 0.9290 -0.0822 0.108 Uiso 1 1 calc R . .
N22 N 0.32506(14) 0.5827(2) 0.10822(18) 0.0294(6) Uani 1 1 d . . .
C23 C 0.36162(17) 0.5054(3) 0.0768(2) 0.0298(7) Uani 1 1 d . . .
C24 C 0.42735(18) 0.4832(3) 0.1097(2) 0.0350(8) Uani 1 1 d . . .
H24 H 0.4518 0.4278 0.0854 0.042 Uiso 1 1 calc R . .
C25 C 0.45748(18) 0.5450(3) 0.1805(2) 0.0370(8) Uani 1 1 d D A .
C26 C 0.42043(18) 0.6273(3) 0.2134(2) 0.0356(8) Uani 1 1 d . . .
H26 H 0.4396 0.6712 0.2610 0.043 Uiso 1 1 calc R . .
C27 C 0.35473(17) 0.6422(3) 0.1739(2) 0.0300(7) Uani 1 1 d . . .
N28 N 0.32501(14) 0.4500(3) 0.00572(19) 0.0323(6) Uani 1 1 d . . .
N29 N 0.25927(14) 0.4796(3) -0.02119(19) 0.0327(6) Uani 1 1 d . . .
C30 C 0.2386(2) 0.4180(4) -0.0889(2) 0.0400(9) Uani 1 1 d . . .
H30 H 0.1946 0.4210 -0.1216 0.048 Uiso 1 1 calc R . .
C31 C 0.2895(2) 0.3478(4) -0.1066(3) 0.0502(11) Uani 1 1 d . . .
H31 H 0.2868 0.2949 -0.1514 0.060 Uiso 1 1 calc R . .
C32 C 0.3443(2) 0.3713(4) -0.0456(3) 0.0458(10) Uani 1 1 d . . .
H32 H 0.3876 0.3384 -0.0405 0.055 Uiso 1 1 calc R . .
N33 N 0.31205(15) 0.7241(3) 0.1990(2) 0.0340(7) Uani 1 1 d . . .
N34 N 0.24774(15) 0.7313(3) 0.1552(2) 0.0373(7) Uani 1 1 d . . .
C35 C 0.2213(2) 0.8182(4) 0.1885(3) 0.0456(10) Uani 1 1 d . . .
H35 H 0.1765 0.8437 0.1709 0.055 Uiso 1 1 calc R . .
C36 C 0.2672(2) 0.8673(4) 0.2523(3) 0.0487(10) Uani 1 1 d . . .
H36 H 0.2601 0.9308 0.2852 0.058 Uiso 1 1 calc R . .
C37 C 0.3244(2) 0.8061(3) 0.2582(3) 0.0417(9) Uani 1 1 d . . .
H37 H 0.3653 0.8184 0.2964 0.050 Uiso 1 1 calc R . .
S38 S 0.54016(5) 0.50906(11) 0.22254(8) 0.0562(3) Uani 1 1 d D . .
C39A C 0.5659(4) 0.5964(8) 0.3153(6) 0.039(2) Uiso 0.50 1 d PD A 1
H39A H 0.5280 0.6041 0.3480 0.047 Uiso 0.50 1 calc PR A 1
C40A C 0.5851(6) 0.7104(9) 0.2850(8) 0.065(3) Uiso 0.50 1 d PD A 1
H40A H 0.5458 0.7450 0.2502 0.098 Uiso 0.50 1 calc PR A 1
H40B H 0.6209 0.7017 0.2510 0.098 Uiso 0.50 1 calc PR A 1
H40C H 0.6012 0.7578 0.3343 0.098 Uiso 0.50 1 calc PR A 1
C41A C 0.6257(5) 0.5414(8) 0.3703(6) 0.049(2) Uiso 0.50 1 d PD A 1
H41A H 0.6122 0.4688 0.3899 0.074 Uiso 0.50 1 calc PR A 1
H41B H 0.6419 0.5889 0.4195 0.074 Uiso 0.50 1 calc PR A 1
H41C H 0.6618 0.5310 0.3369 0.074 Uiso 0.50 1 calc PR A 1
C39B C 0.5688(4) 0.6239(8) 0.2970(6) 0.042(2) Uiso 0.50 1 d PD A 2
H39B H 0.5355 0.6343 0.3361 0.051 Uiso 0.50 1 calc PR A 2
C40B C 0.5765(6) 0.7311(9) 0.2528(8) 0.062(3) Uiso 0.50 1 d PD A 2
H40D H 0.5331 0.7534 0.2198 0.092 Uiso 0.50 1 calc PR A 2
H40E H 0.6093 0.7218 0.2146 0.092 Uiso 0.50 1 calc PR A 2
H40F H 0.5923 0.7888 0.2950 0.092 Uiso 0.50 1 calc PR A 2
C41B C 0.6340(6) 0.5812(10) 0.3478(8) 0.067(3) Uiso 0.50 1 d PD A 2
H41D H 0.6260 0.5097 0.3741 0.101 Uiso 0.50 1 calc PR A 2
H41E H 0.6513 0.6352 0.3922 0.101 Uiso 0.50 1 calc PR A 2
H41F H 0.6670 0.5709 0.3099 0.101 Uiso 0.50 1 calc PR A 2
B42 B 0.4395(2) 0.7667(4) 0.4743(3) 0.0469(11) Uani 1 1 d D . .
F43A F 0.4946(3) 0.8161(5) 0.5273(4) 0.0490(13) Uiso 0.50 1 d PD B 1
F44A F 0.3860(3) 0.8372(5) 0.4539(4) 0.0556(15) Uiso 0.50 1 d PD B 1
F45A F 0.4161(6) 0.6824(9) 0.5195(7) 0.129(5) Uiso 0.50 1 d PD B 1
F46A F 0.4645(4) 0.7288(6) 0.4050(4) 0.0724(17) Uiso 0.50 1 d PD B 1
F43B F 0.5038(5) 0.7961(10) 0.5009(8) 0.138(5) Uiso 0.50 1 d PD B 2
F44B F 0.4051(4) 0.8648(6) 0.4413(4) 0.0669(18) Uiso 0.50 1 d PD B 2
F45B F 0.4127(5) 0.7139(8) 0.5372(5) 0.085(3) Uiso 0.50 1 d PD B 2
F46B F 0.4377(4) 0.6874(6) 0.4105(4) 0.083(2) Uiso 0.50 1 d PD B 2
B47A B 0.0752(5) 0.9867(10) 0.2284(7) 0.044(4) Uiso 0.50 1 d PD C 1
F48A F 0.1387(3) 1.0345(6) 0.2243(4) 0.0536(17) Uiso 0.50 1 d PD C 1
F49A F 0.0206(3) 1.0593(6) 0.2054(4) 0.0586(18) Uiso 0.50 1 d PD C 1
F50A F 0.0705(4) 0.9404(6) 0.3042(4) 0.062(2) Uiso 0.50 1 d PD C 1
F51A F 0.0662(4) 0.8987(6) 0.1758(4) 0.0661(19) Uiso 0.50 1 d PD C 1
B47B B 0.0799(5) 1.0130(10) 0.2308(6) 0.038(3) Uiso 0.50 1 d PD D 2
F48B F 0.1391(3) 1.0697(6) 0.2375(5) 0.066(2) Uiso 0.50 1 d PD D 2
F49B F 0.0313(4) 1.0928(6) 0.2148(5) 0.067(2) Uiso 0.50 1 d PD D 2
F50B F 0.0824(3) 0.9698(6) 0.3139(4) 0.0538(18) Uiso 0.50 1 d PD D 2
F51B F 0.0748(4) 0.9367(6) 0.1629(4) 0.069(2) Uiso 0.50 1 d PD D 2
C52A C 0.5580(8) 0.570(2) 0.5908(14) 0.076(7) Uiso 0.40 1 d PD E 1
H52A H 0.5507 0.6493 0.5772 0.114 Uiso 0.40 1 calc PR E 1
H52B H 0.5274 0.5463 0.6289 0.114 Uiso 0.40 1 calc PR E 1
H52C H 0.5492 0.5262 0.5383 0.114 Uiso 0.40 1 calc PR E 1
C53A C 0.6282(9) 0.553(2) 0.6330(14) 0.055(5) Uiso 0.40 1 d PD E 1
N54A N 0.6794(7) 0.5282(13) 0.6725(10) 0.075(4) Uiso 0.40 1 d PD E 1
C52B C 0.5651(9) 0.555(2) 0.5737(16) 0.065(6) Uiso 0.40 1 d PD F 2
H52D H 0.5580 0.6106 0.5283 0.098 Uiso 0.40 1 calc PR F 2
H52E H 0.5379 0.5736 0.6170 0.098 Uiso 0.40 1 calc PR F 2
H52F H 0.5518 0.4811 0.5499 0.098 Uiso 0.40 1 calc PR F 2
C53B C 0.6368(8) 0.5527(17) 0.6129(11) 0.061(5) Uiso 0.40 1 d PD F 2
N54B N 0.6906(8) 0.5648(17) 0.6462(12) 0.100(5) Uiso 0.40 1 d PD F 2
C52C C 0.5796(18) 0.566(4) 0.5510(18) 0.079(12) Uiso 0.20 1 d PD G 3
H52G H 0.5440 0.5106 0.5501 0.119 Uiso 0.20 1 calc PR G 3
H52H H 0.6103 0.5428 0.5129 0.119 Uiso 0.20 1 calc PR G 3
H52I H 0.5595 0.6384 0.5320 0.119 Uiso 0.20 1 calc PR G 3
C53C C 0.6180(17) 0.578(4) 0.640(2) 0.072(13) Uiso 0.20 1 d PD G 3
N54C N 0.6645(13) 0.579(3) 0.6938(15) 0.076(7) Uiso 0.20 1 d PD G 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 N2 2.131(3) . ?
Fe1 N9 2.173(3) . ?
Fe1 N14 2.209(4) . ?
Fe1 N22 2.124(3) . ?
Fe1 N29 2.174(3) . ?
Fe1 N34 2.174(3) . ?
N2 C3 1.331(5) . ?
N2 C7 1.339(5) . ?
C3 C4 1.380(5) . ?
C3 N8 1.406(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(5) . ?
C5 C6 1.403(6) . ?
C5 S18 1.744(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(5) . ?
C7 N13 1.407(5) . ?
N8 N9 1.371(4) . ?
N8 C12 1.358(5) . ?
N9 C10 1.325(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(6) . ?
C12 H12 0.9500 . ?
N13 N14 1.370(4) . ?
N13 C17 1.351(5) . ?
N14 C15 1.320(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.364(6) . ?
C17 H17 0.9500 . ?
S18 C19 1.816(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.503(7) . ?
C19 C21 1.526(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.335(4) . ?
N22 C27 1.324(5) . ?
C23 C24 1.367(5) . ?
C23 N28 1.409(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(5) . ?
C25 C26 1.394(5) . ?
C25 S38 1.742(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(5) . ?
C27 N33 1.409(5) . ?
N28 N29 1.369(4) . ?
N28 C32 1.350(5) . ?
N29 C30 1.317(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(6) . ?
C32 H32 0.9500 . ?
N33 N34 1.368(4) . ?
N33 C37 1.356(5) . ?
N34 C35 1.324(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.357(6) . ?
C37 H37 0.9500 . ?
S38 C39A 1.815(8) . ?
S38 C39B 1.846(8) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.523(12) . ?
C39A C41A 1.517(11) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.487(12) . ?
C39B C41B 1.512(12) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
B42 F43A 1.406(7) . ?
B42 F44A 1.367(7) . ?
B42 F45A 1.373(10) . ?
B42 F46A 1.369(7) . ?
B42 F43B 1.342(10) . ?
B42 F44B 1.421(8) . ?
B42 F45B 1.374(9) . ?
B42 F46B 1.389(8) . ?
B47A F48A 1.415(12) . ?
B47A F49A 1.404(12) . ?
B47A F50A 1.350(11) . ?
B47A F51A 1.341(12) . ?
B47B F48B 1.362(12) . ?
B47B F49B 1.364(11) . ?
B47B F50B 1.416(11) . ?
B47B F51B 1.408(11) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C53A 1.476(15) . ?
C53A N54A 1.152(14) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B C53B 1.475(14) . ?
C53B N54B 1.133(14) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C C53C 1.500(18) . ?
C53C N54C 1.159(17) . ?

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
N2 Fe1 N9 73.28(11) . . ?
N2 Fe1 N14 72.96(12) . . ?
N2 Fe1 N29 115.29(11) . . ?
N2 Fe1 N34 98.47(12) . . ?
N9 Fe1 N14 146.18(11) . . ?
N9 Fe1 N29 96.94(12) . . ?
N9 Fe1 N34 92.00(13) . . ?
N22 Fe1 N2 167.59(12) . . ?
N22 Fe1 N9 115.52(11) . . ?
N22 Fe1 N14 98.14(11) . . ?
N22 Fe1 N29 73.51(11) . . ?
N22 Fe1 N34 73.24(11) . . ?
N29 Fe1 N14 95.61(12) . . ?
N34 Fe1 N14 94.76(13) . . ?
N34 Fe1 N29 146.23(11) . . ?
C3 N2 Fe1 120.6(2) . . ?
C3 N2 C7 117.9(3) . . ?
C7 N2 Fe1 120.6(2) . . ?
N2 C3 C4 123.9(3) . . ?
N2 C3 N8 112.7(3) . . ?
C4 C3 N8 123.3(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.2(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 S18 125.2(3) . . ?
C6 C5 S18 115.1(3) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.8(4) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 123.5(3) . . ?
N2 C7 N13 113.2(3) . . ?
C6 C7 N13 123.3(3) . . ?
N9 N8 C3 117.7(3) . . ?
C12 N8 C3 130.9(3) . . ?
C12 N8 N9 111.2(3) . . ?
N8 N9 Fe1 114.8(2) . . ?
C10 N9 Fe1 140.3(3) . . ?
C10 N9 N8 104.8(3) . . ?
N9 C10 H10 124.4 . . ?
N9 C10 C11 111.3(4) . . ?
C11 C10 H10 124.4 . . ?
C10 C11 H11 127.1 . . ?
C12 C11 C10 105.8(4) . . ?
C12 C11 H11 127.1 . . ?
N8 C12 C11 106.9(3) . . ?
N8 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
N14 N13 C7 118.1(3) . . ?
C17 N13 C7 130.4(3) . . ?
C17 N13 N14 111.3(3) . . ?
N13 N14 Fe1 114.2(2) . . ?
C15 N14 Fe1 141.1(3) . . ?
C15 N14 N13 104.6(3) . . ?
N14 C15 H15 124.1 . . ?
N14 C15 C16 111.8(4) . . ?
C16 C15 H15 124.1 . . ?
C15 C16 H16 127.5 . . ?
C17 C16 C15 105.0(4) . . ?
C17 C16 H16 127.5 . . ?
N13 C17 C16 107.2(4) . . ?
N13 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C5 S18 C19 105.41(19) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 111.2(3) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 111.9(4) . . ?
C21 C19 S18 105.7(3) . . ?
C21 C19 H19 109.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.9(2) . . ?
C27 N22 Fe1 121.1(2) . . ?
C27 N22 C23 117.9(3) . . ?
N22 C23 C24 123.6(3) . . ?
N22 C23 N28 112.5(3) . . ?
C24 C23 N28 123.9(3) . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.8(3) . . ?
C25 C24 H24 121.1 . . ?
C24 C25 S38 115.7(3) . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 S38 124.8(3) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.1(3) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 124.1(3) . . ?
N22 C27 N33 112.7(3) . . ?
C26 C27 N33 123.2(3) . . ?
N29 N28 C23 118.4(3) . . ?
C32 N28 C23 130.7(3) . . ?
C32 N28 N29 110.8(3) . . ?
N28 N29 Fe1 114.5(2) . . ?
C30 N29 Fe1 140.1(3) . . ?
C30 N29 N28 105.4(3) . . ?
N29 C30 H30 124.3 . . ?
N29 C30 C31 111.3(4) . . ?
C31 C30 H30 124.3 . . ?
C30 C31 H31 127.3 . . ?
C32 C31 C30 105.4(4) . . ?
C32 C31 H31 127.3 . . ?
N28 C32 C31 107.1(4) . . ?
N28 C32 H32 126.5 . . ?
C31 C32 H32 126.5 . . ?
N34 N33 C27 118.1(3) . . ?
C37 N33 C27 130.9(3) . . ?
C37 N33 N34 110.9(3) . . ?
N33 N34 Fe1 114.6(2) . . ?
C35 N34 Fe1 140.5(3) . . ?
C35 N34 N33 104.9(3) . . ?
N34 C35 H35 124.3 . . ?
N34 C35 C36 111.4(4) . . ?
C36 C35 H35 124.3 . . ?
C35 C36 H36 127.0 . . ?
C37 C36 C35 106.0(4) . . ?
C37 C36 H36 127.0 . . ?
N33 C37 C36 106.9(4) . . ?
N33 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39A 107.0(3) . . ?
C25 S38 C39B 103.7(3) . . ?
S38 C39A H39A 110.0 . . ?
C40A C39A S38 108.2(7) . . ?
C40A C39A H39A 110.0 . . ?
C41A C39A S38 108.0(6) . . ?
C41A C39A H39A 110.0 . . ?
C41A C39A C40A 110.6(8) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38 C39B H39B 108.9 . . ?
C40B C39B S38 112.8(7) . . ?
C40B C39B H39B 108.9 . . ?
C40B C39B C41B 113.2(9) . . ?
C41B C39B S38 103.8(7) . . ?
C41B C39B H39B 108.9 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F44A B42 F43A 113.2(5) . . ?
F44A B42 F45A 104.5(7) . . ?
F44A B42 F46A 113.5(5) . . ?
F45A B42 F43A 107.6(7) . . ?
F46A B42 F43A 105.3(5) . . ?
F46A B42 F45A 112.8(7) . . ?
F43B B42 F44B 106.5(7) . . ?
F43B B42 F45B 111.8(7) . . ?
F43B B42 F46B 108.3(7) . . ?
F45B B42 F44B 115.1(6) . . ?
F45B B42 F46B 104.8(6) . . ?
F46B B42 F44B 110.3(5) . . ?
F49A B47A F48A 114.4(9) . . ?
F50A B47A F48A 114.3(9) . . ?
F50A B47A F49A 108.4(8) . . ?
F51A B47A F48A 108.5(8) . . ?
F51A B47A F49A 108.0(9) . . ?
F51A B47A F50A 102.3(9) . . ?
F48B B47B F49B 104.9(9) . . ?
F48B B47B F50B 102.7(8) . . ?
F48B B47B F51B 109.4(8) . . ?
F49B B47B F50B 109.9(8) . . ?
F49B B47B F51B 110.8(8) . . ?
F51B B47B F50B 118.0(9) . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C53A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N54A C53A C52A 171(3) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B C52B H52D 109.5 . . ?
C53B C52B H52E 109.5 . . ?
C53B C52B H52F 109.5 . . ?
N54B C53B C52B 171(2) . . ?
C53C C52C H52G 109.5 . . ?
C53C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C53C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N54C C53C C52C 157(4) . . ?

####################################################################### 
# 
# 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_acn200b
_database_code_depnum_ccdc_archive 'CCDC 1976610'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1813(3)
_cell_length_b                   11.9817(2)
_cell_length_c                   15.9009(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.771(1)
_cell_angle_gamma                90.00
_cell_volume                     3789.16(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6839
_cell_measurement_temperature    200(2)
_cell_measurement_theta_min      4.29
_cell_measurement_theta_max      73.23
_exptl_absorpt_coefficient_mu    4.922
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15314
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.68
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5950
_reflns_number_total             7307
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'

_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0778P)²+5.0025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1598
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 two equally occupied orientations, which were modelled using the fixed 
 restraints C---S = 1.82(2), C---C = 1.52(2), 1,3-C---C---C = 2.48(2) and 
 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions are also disordered over 
 two sites, one of which was modelled using a common, fully occupied B atom. 
 The refined restraints B---F = 1.38(2) and F...F = 2.25(2) Å were applied 
 to those residues. Finally, the acetonitrile molecule is also disordered 
 and was refined with three sites with occupancies of 0.40, 0.40 and 0.20. 
 These were modelled with the fixed restraints C---C = 1.48(2), C---N = 
 1.15(2) and 1,3-C...N = 2.63(2) Å. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms 
 were placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38241 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38241 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.257476 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.257476 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38241 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38241 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.257476 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.257476 with sigma of 0.02
 C52A-C53A = C52B-C53B = C52C-C53C
 1.48 with sigma of 0.02
 C53A-N54A = C53B-N54B = C53C-N54C
 1.15 with sigma of 0.02
 C52A-N54A = C52B-N54B = C52C-N54C
 2.63 with sigma of 0.02
 S38-C39A = S38-C39B
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B
 2.83 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C39B(0.5) H39B(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) F43B(0.5) F44B(0.5) F45B(0.5)
 F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5) F51A(0.5) B47B(0.5)
 F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) C52A(0.4) H52A(0.4) H52B(0.4)
 H52C(0.4) C53A(0.4) N54A(0.4) C52B(0.4) H52D(0.4) H52E(0.4) H52F(0.4)
 C53B(0.4) N54B(0.4) C52C(0.2) H52G(0.2) H52H(0.2) H52I(0.2) C53C(0.2) N54C(0.2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C52C(H52G,H52H,H52I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22190(2) 0.60571(5) 0.05628(3) 0.02923(15) Uani 1 1 d . . .
N2 N 0.11595(13) 0.6296(2) 0.03236(18) 0.0282(6) Uani 1 1 d . . .
C3 C 0.08787(16) 0.7072(3) -0.0226(2) 0.0277(7) Uani 1 1 d . . .
C4 C 0.02133(16) 0.7391(3) -0.0319(2) 0.0314(7) Uani 1 1 d . . .
H4 H 0.0031 0.7941 -0.0724 0.038 Uiso 1 1 calc R . .
C5 C -0.01807(16) 0.6872(3) 0.0208(2) 0.0322(7) Uani 1 1 d . . .
C6 C 0.01047(18) 0.6053(3) 0.0788(2) 0.0339(7) Uani 1 1 d . . .
H6 H -0.0155 0.5685 0.1151 0.041 Uiso 1 1 calc R . .
C7 C 0.07673(16) 0.5801(3) 0.0815(2) 0.0299(7) Uani 1 1 d . . .
N8 N 0.13419(13) 0.7559(2) -0.06848(18) 0.0291(6) Uani 1 1 d . . .
N9 N 0.20120(13) 0.7330(3) -0.04216(19) 0.0323(6) Uani 1 1 d . . .
C10 C 0.23287(18) 0.7964(3) -0.0906(3) 0.0405(8) Uani 1 1 d . . .
H10 H 0.2803 0.7989 -0.0868 0.049 Uiso 1 1 calc R . .
C11 C 0.1876(2) 0.8594(3) -0.1483(3) 0.0439(9) Uani 1 1 d . . .
H11 H 0.1982 0.9109 -0.1895 0.053 Uiso 1 1 calc R . .
C12 C 0.12530(18) 0.8314(3) -0.1331(2) 0.0358(8) Uani 1 1 d . . .
H12 H 0.0836 0.8594 -0.1621 0.043 Uiso 1 1 calc R . .
N13 N 0.11118(14) 0.4997(2) 0.13691(19) 0.0319(6) Uani 1 1 d . . .
N14 N 0.17883(15) 0.4869(3) 0.13865(19) 0.0347(6) Uani 1 1 d . . .
C15 C 0.1961(2) 0.4018(3) 0.1902(3) 0.0431(9) Uani 1 1 d . . .
H15 H 0.2405 0.3730 0.2038 0.052 Uiso 1 1 calc R . .
C16 C 0.1409(2) 0.3588(4) 0.2225(3) 0.0493(10) Uani 1 1 d . . .
H16 H 0.1407 0.2980 0.2609 0.059 Uiso 1 1 calc R . .
C17 C 0.0874(2) 0.4231(3) 0.1869(2) 0.0410(9) Uani 1 1 d . . .
H17 H 0.0422 0.4155 0.1956 0.049 Uiso 1 1 calc R . .
S18 S -0.10320(4) 0.71363(8) 0.01968(7) 0.0421(2) Uani 1 1 d . . .
C19 C -0.11996(18) 0.8467(3) -0.0346(3) 0.0407(8) Uani 1 1 d . . .
H19 H -0.1036 0.8440 -0.0905 0.049 Uiso 1 1 calc R . .
C20 C -0.0855(2) 0.9408(4) 0.0182(3) 0.0575(12) Uani 1 1 d . . .
H20A H -0.0952 1.0113 -0.0126 0.086 Uiso 1 1 calc R . .
H20B H -0.0368 0.9278 0.0290 0.086 Uiso 1 1 calc R . .
H20C H -0.1020 0.9445 0.0726 0.086 Uiso 1 1 calc R . .
C21 C -0.1963(2) 0.8599(5) -0.0509(4) 0.0645(14) Uani 1 1 d . . .
H21A H -0.2127 0.8612 0.0038 0.097 Uiso 1 1 calc R . .
H21B H -0.2168 0.7971 -0.0853 0.097 Uiso 1 1 calc R . .
H21C H -0.2085 0.9299 -0.0815 0.097 Uiso 1 1 calc R . .
N22 N 0.32497(13) 0.5817(2) 0.10796(17) 0.0264(6) Uani 1 1 d . . .
C23 C 0.36149(16) 0.5045(3) 0.0763(2) 0.0267(6) Uani 1 1 d . . .
C24 C 0.42728(16) 0.4819(3) 0.1091(2) 0.0317(7) Uani 1 1 d . . .
H24 H 0.4516 0.4262 0.0847 0.038 Uiso 1 1 calc R . .
C25 C 0.45747(16) 0.5438(3) 0.1801(2) 0.0326(7) Uani 1 1 d D A .
C26 C 0.42041(17) 0.6263(3) 0.2135(2) 0.0322(7) Uani 1 1 d . . .
H26 H 0.4396 0.6701 0.2613 0.039 Uiso 1 1 calc R . .
C27 C 0.35454(16) 0.6413(3) 0.1740(2) 0.0266(6) Uani 1 1 d . . .
N28 N 0.32483(13) 0.4489(2) 0.00524(18) 0.0291(6) Uani 1 1 d . . .
N29 N 0.25903(13) 0.4788(2) -0.02176(18) 0.0295(6) Uani 1 1 d . . .
C30 C 0.23839(18) 0.4169(3) -0.0897(2) 0.0361(8) Uani 1 1 d . . .
H30 H 0.1944 0.4199 -0.1223 0.043 Uiso 1 1 calc R . .
C31 C 0.2893(2) 0.3465(4) -0.1075(3) 0.0446(9) Uani 1 1 d . . .
H31 H 0.2866 0.2937 -0.1525 0.053 Uiso 1 1 calc R . .
C32 C 0.3439(2) 0.3698(3) -0.0464(3) 0.0419(9) Uani 1 1 d . . .
H32 H 0.3871 0.3366 -0.0412 0.050 Uiso 1 1 calc R . .
N33 N 0.31213(14) 0.7235(2) 0.19934(18) 0.0300(6) Uani 1 1 d . . .
N34 N 0.24769(14) 0.7308(3) 0.15514(19) 0.0337(6) Uani 1 1 d . . .
C35 C 0.2215(2) 0.8180(3) 0.1887(3) 0.0407(8) Uani 1 1 d . . .
H35 H 0.1767 0.8437 0.1713 0.049 Uiso 1 1 calc R . .
C36 C 0.2677(2) 0.8672(3) 0.2526(3) 0.0443(9) Uani 1 1 d . . .
H36 H 0.2607 0.9311 0.2854 0.053 Uiso 1 1 calc R . .
C37 C 0.32482(19) 0.8056(3) 0.2587(2) 0.0376(8) Uani 1 1 d . . .
H37 H 0.3657 0.8176 0.2971 0.045 Uiso 1 1 calc R . .
S38 S 0.54008(5) 0.50791(9) 0.22226(7) 0.0504(3) Uani 1 1 d D . .
C39A C 0.5656(4) 0.5970(7) 0.3142(5) 0.0337(19) Uiso 0.50 1 d PD A 1
H39A H 0.5280 0.6047 0.3474 0.040 Uiso 0.50 1 calc PR A 1
C40A C 0.5844(5) 0.7112(8) 0.2829(7) 0.056(3) Uiso 0.50 1 d PD A 1
H40A H 0.5448 0.7452 0.2482 0.084 Uiso 0.50 1 calc PR A 1
H40B H 0.6200 0.7024 0.2484 0.084 Uiso 0.50 1 calc PR A 1
H40C H 0.6005 0.7592 0.3320 0.084 Uiso 0.50 1 calc PR A 1
C41A C 0.6263(4) 0.5435(8) 0.3695(6) 0.0442(19) Uiso 0.50 1 d PD A 1
H41A H 0.6136 0.4706 0.3896 0.066 Uiso 0.50 1 calc PR A 1
H41B H 0.6422 0.5917 0.4186 0.066 Uiso 0.50 1 calc PR A 1
H41C H 0.6623 0.5338 0.3358 0.066 Uiso 0.50 1 calc PR A 1
C39B C 0.5690(4) 0.6234(7) 0.2966(6) 0.040(2) Uiso 0.50 1 d PD A 2
H39B H 0.5356 0.6339 0.3357 0.047 Uiso 0.50 1 calc PR A 2
C40B C 0.5764(5) 0.7306(8) 0.2526(7) 0.055(2) Uiso 0.50 1 d PD A 2
H40D H 0.5328 0.7526 0.2196 0.083 Uiso 0.50 1 calc PR A 2
H40E H 0.6091 0.7218 0.2141 0.083 Uiso 0.50 1 calc PR A 2
H40F H 0.5920 0.7883 0.2950 0.083 Uiso 0.50 1 calc PR A 2
C41B C 0.6342(5) 0.5797(9) 0.3485(7) 0.062(3) Uiso 0.50 1 d PD A 2
H41D H 0.6256 0.5082 0.3746 0.093 Uiso 0.50 1 calc PR A 2
H41E H 0.6513 0.6335 0.3934 0.093 Uiso 0.50 1 calc PR A 2
H41F H 0.6675 0.5692 0.3111 0.093 Uiso 0.50 1 calc PR A 2
B42 B 0.4395(2) 0.7660(4) 0.4754(3) 0.0430(10) Uani 1 1 d D . .
F43A F 0.4945(2) 0.8160(4) 0.5282(3) 0.0426(11) Uiso 0.50 1 d PD B 1
F44A F 0.3861(3) 0.8365(5) 0.4544(3) 0.0499(14) Uiso 0.50 1 d PD B 1
F45A F 0.4169(6) 0.6814(9) 0.5213(7) 0.118(4) Uiso 0.50 1 d PD B 1
F46A F 0.4645(3) 0.7278(5) 0.4051(3) 0.0632(15) Uiso 0.50 1 d PD B 1
F43B F 0.5026(5) 0.7991(9) 0.5036(7) 0.119(4) Uiso 0.50 1 d PD B 2
F44B F 0.4035(3) 0.8636(5) 0.4425(4) 0.0583(16) Uiso 0.50 1 d PD B 2
F45B F 0.4122(4) 0.7108(7) 0.5373(5) 0.076(2) Uiso 0.50 1 d PD B 2
F46B F 0.4391(4) 0.6881(6) 0.4106(4) 0.0731(17) Uiso 0.50 1 d PD B 2
B47A B 0.0752(5) 0.9862(10) 0.2282(6) 0.039(3) Uiso 0.50 1 d PD C 1
F48A F 0.1388(3) 1.0347(5) 0.2241(4) 0.0471(15) Uiso 0.50 1 d PD C 1
F49A F 0.0208(3) 1.0596(6) 0.2046(4) 0.0532(17) Uiso 0.50 1 d PD C 1
F50A F 0.0701(3) 0.9395(6) 0.3039(4) 0.0534(17) Uiso 0.50 1 d PD C 1
F51A F 0.0662(3) 0.8984(5) 0.1754(4) 0.0582(17) Uiso 0.50 1 d PD C 1
B47B B 0.0803(5) 1.0117(9) 0.2299(6) 0.034(3) Uiso 0.50 1 d PD D 2
F48B F 0.1390(3) 1.0681(6) 0.2363(4) 0.0572(18) Uiso 0.50 1 d PD D 2
F49B F 0.0308(3) 1.0907(6) 0.2139(4) 0.0581(19) Uiso 0.50 1 d PD D 2
F50B F 0.0823(3) 0.9680(5) 0.3138(3) 0.0474(15) Uiso 0.50 1 d PD D 2
F51B F 0.0745(3) 0.9335(6) 0.1623(4) 0.0596(17) Uiso 0.50 1 d PD D 2
C52A C 0.5574(7) 0.5629(18) 0.5915(12) 0.068(6) Uiso 0.40 1 d PD E 1
H52A H 0.5494 0.6402 0.5723 0.102 Uiso 0.40 1 calc PR E 1
H52B H 0.5279 0.5445 0.6326 0.102 Uiso 0.40 1 calc PR E 1
H52C H 0.5478 0.5125 0.5424 0.102 Uiso 0.40 1 calc PR E 1
C53A C 0.6284(9) 0.5499(19) 0.6327(13) 0.052(6) Uiso 0.40 1 d PD E 1
N54A N 0.6793(6) 0.5285(12) 0.6727(9) 0.067(3) Uiso 0.40 1 d PD E 1
C52B C 0.5657(8) 0.5622(18) 0.5722(15) 0.056(5) Uiso 0.40 1 d PD F 2
H52D H 0.5621 0.6113 0.5223 0.083 Uiso 0.40 1 calc PR F 2
H52E H 0.5384 0.5925 0.6123 0.083 Uiso 0.40 1 calc PR F 2
H52F H 0.5494 0.4876 0.5539 0.083 Uiso 0.40 1 calc PR F 2
C53B C 0.6363(7) 0.5553(16) 0.6142(10) 0.054(5) Uiso 0.40 1 d PD F 2
N54B N 0.6899(7) 0.5632(15) 0.6478(10) 0.087(4) Uiso 0.40 1 d PD F 2
C52C C 0.5794(18) 0.559(4) 0.5513(17) 0.083(13) Uiso 0.20 1 d PD G 3
H52G H 0.5467 0.4985 0.5523 0.124 Uiso 0.20 1 calc PR G 3
H52H H 0.6101 0.5393 0.5120 0.124 Uiso 0.20 1 calc PR G 3
H52I H 0.5556 0.6280 0.5321 0.124 Uiso 0.20 1 calc PR G 3
C53C C 0.6186(14) 0.575(3) 0.6389(17) 0.055(9) Uiso 0.20 1 d PD G 3
N54C N 0.6658(11) 0.578(2) 0.6918(13) 0.063(5) Uiso 0.20 1 d PD G 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 N2 2.127(3) . ?
Fe1 N9 2.174(3) . ?
Fe1 N14 2.210(3) . ?
Fe1 N22 2.122(3) . ?
Fe1 N29 2.175(3) . ?
Fe1 N34 2.170(3) . ?
N2 C3 1.334(4) . ?
N2 C7 1.341(4) . ?
C3 C4 1.380(4) . ?
C3 N8 1.407(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(5) . ?
C5 C6 1.402(5) . ?
C5 S18 1.744(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.365(5) . ?
C7 N13 1.407(4) . ?
N8 N9 1.374(4) . ?
N8 C12 1.358(4) . ?
N9 C10 1.321(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.370(4) . ?
N13 C17 1.353(5) . ?
N14 C15 1.319(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(6) . ?
C17 H17 0.9500 . ?
S18 C19 1.818(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.503(6) . ?
C19 C21 1.528(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.334(4) . ?
N22 C27 1.325(4) . ?
C23 C24 1.369(4) . ?
C23 N28 1.409(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(5) . ?
C25 C26 1.397(5) . ?
C25 S38 1.742(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(4) . ?
C27 N33 1.408(4) . ?
N28 N29 1.372(4) . ?
N28 C32 1.352(5) . ?
N29 C30 1.318(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.369(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.372(4) . ?
N33 C37 1.357(4) . ?
N34 C35 1.324(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.359(5) . ?
C37 H37 0.9500 . ?
S38 C39A 1.813(7) . ?
S38 C39B 1.849(8) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.525(11) . ?
C39A C41A 1.523(10) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.482(12) . ?
C39B C41B 1.522(11) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
B42 F43A 1.407(6) . ?
B42 F44A 1.365(7) . ?
B42 F45A 1.372(10) . ?
B42 F46A 1.382(7) . ?
B42 F43B 1.336(9) . ?
B42 F44B 1.429(7) . ?
B42 F45B 1.377(8) . ?
B42 F46B 1.390(7) . ?
B47A F48A 1.420(11) . ?
B47A F49A 1.405(11) . ?
B47A F50A 1.348(11) . ?
B47A F51A 1.339(12) . ?
B47B F48B 1.353(11) . ?
B47B F49B 1.368(11) . ?
B47B F50B 1.426(10) . ?
B47B F51B 1.416(11) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C53A 1.479(14) . ?
C53A N54A 1.142(13) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B C53B 1.470(13) . ?
C53B N54B 1.126(13) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C C53C 1.493(17) . ?
C53C N54C 1.160(17) . ?

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
N2 Fe1 N9 73.28(10) . . ?
N2 Fe1 N14 73.02(11) . . ?
N2 Fe1 N29 115.18(10) . . ?
N2 Fe1 N34 98.45(11) . . ?
N9 Fe1 N14 146.25(10) . . ?
N9 Fe1 N29 97.03(11) . . ?
N22 Fe1 N2 167.71(11) . . ?
N22 Fe1 N9 115.45(10) . . ?
N22 Fe1 N14 98.13(10) . . ?
N22 Fe1 N29 73.51(10) . . ?
N22 Fe1 N34 73.40(10) . . ?
N29 Fe1 N14 95.52(11) . . ?
N34 Fe1 N9 91.75(12) . . ?
N34 Fe1 N14 94.89(12) . . ?
N34 Fe1 N29 146.37(10) . . ?
C3 N2 Fe1 120.9(2) . . ?
C3 N2 C7 117.5(3) . . ?
C7 N2 Fe1 120.7(2) . . ?
N2 C3 C4 124.1(3) . . ?
N2 C3 N8 112.5(3) . . ?
C4 C3 N8 123.3(3) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.1(3) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 S18 125.0(3) . . ?
C6 C5 S18 115.4(3) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.8(3) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 123.8(3) . . ?
N2 C7 N13 112.9(3) . . ?
C6 C7 N13 123.2(3) . . ?
N9 N8 C3 117.7(3) . . ?
C12 N8 C3 130.9(3) . . ?
C12 N8 N9 111.1(3) . . ?
N8 N9 Fe1 114.7(2) . . ?
C10 N9 Fe1 140.3(2) . . ?
C10 N9 N8 104.8(3) . . ?
N9 C10 H10 124.3 . . ?
N9 C10 C11 111.4(3) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.2 . . ?
C12 C11 C10 105.7(3) . . ?
C12 C11 H11 127.2 . . ?
N8 C12 C11 106.9(3) . . ?
N8 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 118.3(3) . . ?
C17 N13 C7 130.2(3) . . ?
C17 N13 N14 111.3(3) . . ?
N13 N14 Fe1 114.0(2) . . ?
C15 N14 Fe1 141.1(3) . . ?
C15 N14 N13 104.8(3) . . ?
N14 C15 H15 124.1 . . ?
N14 C15 C16 111.8(4) . . ?
C16 C15 H15 124.1 . . ?
C15 C16 H16 127.4 . . ?
C17 C16 C15 105.1(4) . . ?
C17 C16 H16 127.4 . . ?
N13 C17 C16 107.0(4) . . ?
N13 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C5 S18 C19 105.55(17) . . ?
S18 C19 H19 109.2 . . ?
C20 C19 S18 111.2(3) . . ?
C20 C19 H19 109.2 . . ?
C20 C19 C21 112.0(4) . . ?
C21 C19 S18 105.8(3) . . ?
C21 C19 H19 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.1(2) . . ?
C27 N22 Fe1 120.9(2) . . ?
C27 N22 C23 118.0(3) . . ?
N22 C23 C24 123.8(3) . . ?
N22 C23 N28 112.5(3) . . ?
C24 C23 N28 123.8(3) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.6(3) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 S38 115.8(3) . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 S38 124.6(3) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.0(3) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 124.0(3) . . ?
N22 C27 N33 113.0(3) . . ?
C26 C27 N33 123.0(3) . . ?
N29 N28 C23 118.4(3) . . ?
C32 N28 C23 130.8(3) . . ?
C32 N28 N29 110.7(3) . . ?
N28 N29 Fe1 114.41(19) . . ?
C30 N29 Fe1 140.3(2) . . ?
C30 N29 N28 105.3(3) . . ?
N29 C30 H30 124.3 . . ?
N29 C30 C31 111.5(3) . . ?
C31 C30 H30 124.3 . . ?
C30 C31 H31 127.3 . . ?
C32 C31 C30 105.3(3) . . ?
C32 C31 H31 127.3 . . ?
N28 C32 C31 107.2(3) . . ?
N28 C32 H32 126.4 . . ?
C31 C32 H32 126.4 . . ?
N34 N33 C27 117.8(3) . . ?
C37 N33 C27 130.8(3) . . ?
C37 N33 N34 111.2(3) . . ?
N33 N34 Fe1 114.7(2) . . ?
C35 N34 Fe1 140.7(3) . . ?
C35 N34 N33 104.6(3) . . ?
N34 C35 H35 124.3 . . ?
N34 C35 C36 111.5(3) . . ?
C36 C35 H35 124.3 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.1(3) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 C36 106.6(3) . . ?
N33 C37 H37 126.7 . . ?
C36 C37 H37 126.7 . . ?
C25 S38 C39A 106.7(3) . . ?
C25 S38 C39B 103.8(3) . . ?
S38 C39A H39A 110.1 . . ?
C40A C39A S38 108.5(6) . . ?
C40A C39A H39A 110.1 . . ?
C41A C39A S38 107.9(6) . . ?
C41A C39A H39A 110.1 . . ?
C41A C39A C40A 110.2(7) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38 C39B H39B 108.5 . . ?
C40B C39B S38 113.1(6) . . ?
C40B C39B H39B 108.5 . . ?
C40B C39B C41B 114.1(8) . . ?
C41B C39B S38 103.8(6) . . ?
C41B C39B H39B 108.5 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F44A B42 F43A 113.2(5) . . ?
F44A B42 F45A 105.5(6) . . ?
F44A B42 F46A 112.9(5) . . ?
F45A B42 F43A 107.3(6) . . ?
F45A B42 F46A 112.7(6) . . ?
F46A B42 F43A 105.3(5) . . ?
F43B B42 F44B 106.1(6) . . ?
F43B B42 F45B 112.2(6) . . ?
F43B B42 F46B 109.5(6) . . ?
F45B B42 F44B 114.5(5) . . ?
F45B B42 F46B 104.8(6) . . ?
F46B B42 F44B 109.9(5) . . ?
F49A B47A F48A 113.7(8) . . ?
F50A B47A F48A 114.7(8) . . ?
F50A B47A F49A 108.9(8) . . ?
F51A B47A F48A 108.6(8) . . ?
F51A B47A F49A 108.0(8) . . ?
F51A B47A F50A 102.2(8) . . ?
F48B B47B F49B 105.6(8) . . ?
F48B B47B F50B 103.2(7) . . ?
F48B B47B F51B 110.2(7) . . ?
F49B B47B F50B 109.4(7) . . ?
F49B B47B F51B 110.7(7) . . ?
F51B B47B F50B 116.9(9) . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C53A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N54A C53A C52A 169(2) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B C52B H52D 109.5 . . ?
C53B C52B H52E 109.5 . . ?
C53B C52B H52F 109.5 . . ?
N54B C53B C52B 172(2) . . ?
C53C C52C H52G 109.5 . . ?
C53C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C53C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N54C C53C C52C 157(4) . . ?

####################################################################### 
# 
# 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_acn220a
_database_code_depnum_ccdc_archive 'CCDC 1976608'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1796(3)
_cell_length_b                   11.9961(2)
_cell_length_c                   15.9538(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.864(2)
_cell_angle_gamma                90.00
_cell_volume                     3804.95(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6339
_cell_measurement_temperature    220(2)
_cell_measurement_theta_min      4.43
_cell_measurement_theta_max      73.59
_exptl_absorpt_coefficient_mu    4.902
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15351
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.90
_diffrn_reflns_theta_min         4.30
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5844
_reflns_number_total             7344
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7344
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0822P)²+4.6456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1714
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 two equally occupied orientations, which were modelled using the fixed 
 restraints C---S = 1.82(2), C---C = 1.52(2), 1,3-C---C---C = 2.48(2) and 
 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions are also disordered over 
 two sites, one of which was modelled using a common, fully occupied B atom. 
 The refined restraints B---F = 1.38(2) and F...F = 2.25(2) Å were applied 
 to those residues. Finally, the acetonitrile molecule is also disordered 
 and was refined with three sites with occupancies of 0.40, 0.40 and 0.20. 
 These were modelled with the fixed restraints C---C = 1.48(2), C---N = 
 1.15(2) and 1,3-C...N = 2.63(2) Å. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms 
 were placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38068 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38068 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.25465 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.25465 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38068 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38068 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.25465 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.25465 with sigma of 0.02
 C52A-C53A = C52B-C53B = C52C-C53C
 1.48 with sigma of 0.02
 C53A-N54A = C53B-N54B = C53C-N54C
 1.15 with sigma of 0.02
 C52A-N54A = C52B-N54B = C52C-N54C
 2.63 with sigma of 0.02
 S38-C39A = S38-C39B
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B
 2.83 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C39B(0.5) H39B(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) F43B(0.5) F44B(0.5) F45B(0.5)
 F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5) F51A(0.5) B47B(0.5)
 F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) C52A(0.4) H52A(0.4) H52B(0.4)
 H52C(0.4) C53A(0.4) N54A(0.4) C52B(0.4) H52D(0.4) H52E(0.4) H52F(0.4)
 C53B(0.4) N54B(0.4) C52C(0.2) H52G(0.2) H52H(0.2) H52I(0.2) C53C(0.2) N54C(0.2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C52C(H52G,H52H,H52I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22191(3) 0.60625(5) 0.05635(4) 0.03251(17) Uani 1 1 d . . .
N2 N 0.11575(14) 0.6300(2) 0.03233(19) 0.0310(6) Uani 1 1 d . . .
C3 C 0.08787(17) 0.7075(3) -0.0224(2) 0.0308(7) Uani 1 1 d . . .
C4 C 0.02134(17) 0.7391(3) -0.0319(2) 0.0348(8) Uani 1 1 d . . .
H4 H 0.0031 0.7937 -0.0725 0.042 Uiso 1 1 calc R . .
C5 C -0.01808(17) 0.6878(3) 0.0205(2) 0.0361(8) Uani 1 1 d . . .
C6 C 0.01039(19) 0.6057(3) 0.0786(3) 0.0380(8) Uani 1 1 d . . .
H6 H -0.0155 0.5691 0.1148 0.046 Uiso 1 1 calc R . .
C7 C 0.07663(18) 0.5807(3) 0.0811(2) 0.0334(7) Uani 1 1 d . . .
N8 N 0.13416(14) 0.7557(3) -0.06840(19) 0.0317(6) Uani 1 1 d . . .
N9 N 0.20109(14) 0.7330(3) -0.0421(2) 0.0357(7) Uani 1 1 d . . .
C10 C 0.2326(2) 0.7961(4) -0.0908(3) 0.0446(9) Uani 1 1 d . . .
H10 H 0.2800 0.7985 -0.0874 0.053 Uiso 1 1 calc R . .
C11 C 0.1871(2) 0.8590(4) -0.1482(3) 0.0489(10) Uani 1 1 d . . .
H11 H 0.1975 0.9105 -0.1894 0.059 Uiso 1 1 calc R . .
C12 C 0.1251(2) 0.8310(3) -0.1329(2) 0.0400(8) Uani 1 1 d . . .
H12 H 0.0833 0.8588 -0.1617 0.048 Uiso 1 1 calc R . .
N13 N 0.11122(15) 0.5003(3) 0.1366(2) 0.0359(7) Uani 1 1 d . . .
N14 N 0.17897(15) 0.4878(3) 0.1385(2) 0.0380(7) Uani 1 1 d . . .
C15 C 0.1962(2) 0.4031(4) 0.1902(3) 0.0474(10) Uani 1 1 d . . .
H15 H 0.2406 0.3745 0.2040 0.057 Uiso 1 1 calc R . .
C16 C 0.1412(3) 0.3604(4) 0.2224(3) 0.0545(11) Uani 1 1 d . . .
H16 H 0.1410 0.3000 0.2609 0.065 Uiso 1 1 calc R . .
C17 C 0.0878(2) 0.4242(4) 0.1866(3) 0.0461(9) Uani 1 1 d . . .
H17 H 0.0426 0.4165 0.1953 0.055 Uiso 1 1 calc R . .
S18 S -0.10327(4) 0.71381(9) 0.01939(7) 0.0471(3) Uani 1 1 d . . .
C19 C -0.12009(19) 0.8466(4) -0.0350(3) 0.0455(9) Uani 1 1 d . . .
H19 H -0.1037 0.8436 -0.0907 0.055 Uiso 1 1 calc R . .
C20 C -0.0856(3) 0.9408(4) 0.0175(4) 0.0648(13) Uani 1 1 d . . .
H20A H -0.0958 1.0112 -0.0131 0.097 Uiso 1 1 calc R . .
H20B H -0.0369 0.9283 0.0276 0.097 Uiso 1 1 calc R . .
H20C H -0.1016 0.9441 0.0720 0.097 Uiso 1 1 calc R . .
C21 C -0.1966(2) 0.8598(5) -0.0513(4) 0.0715(16) Uani 1 1 d . . .
H21A H -0.2127 0.8646 0.0031 0.107 Uiso 1 1 calc R . .
H21B H -0.2172 0.7953 -0.0834 0.107 Uiso 1 1 calc R . .
H21C H -0.2089 0.9279 -0.0842 0.107 Uiso 1 1 calc R . .
N22 N 0.32501(14) 0.5827(2) 0.10819(18) 0.0296(6) Uani 1 1 d . . .
C23 C 0.36166(17) 0.5055(3) 0.0767(2) 0.0298(7) Uani 1 1 d . . .
C24 C 0.42740(18) 0.4830(3) 0.1097(2) 0.0348(8) Uani 1 1 d . . .
H24 H 0.4518 0.4273 0.0854 0.042 Uiso 1 1 calc R . .
C25 C 0.45750(17) 0.5448(3) 0.1806(2) 0.0367(8) Uani 1 1 d D A .
C26 C 0.42042(18) 0.6273(3) 0.2136(2) 0.0360(8) Uani 1 1 d . . .
H26 H 0.4396 0.6711 0.2612 0.043 Uiso 1 1 calc R . .
C27 C 0.35459(17) 0.6423(3) 0.1741(2) 0.0294(7) Uani 1 1 d . . .
N28 N 0.32498(14) 0.4498(2) 0.00582(19) 0.0320(6) Uani 1 1 d . . .
N29 N 0.25933(14) 0.4797(3) -0.02137(18) 0.0322(6) Uani 1 1 d . . .
C30 C 0.23853(19) 0.4180(3) -0.0893(2) 0.0393(8) Uani 1 1 d . . .
H30 H 0.1945 0.4211 -0.1220 0.047 Uiso 1 1 calc R . .
C31 C 0.2896(2) 0.3478(4) -0.1071(3) 0.0493(10) Uani 1 1 d . . .
H31 H 0.2870 0.2951 -0.1520 0.059 Uiso 1 1 calc R . .
C32 C 0.3444(2) 0.3714(4) -0.0457(3) 0.0456(10) Uani 1 1 d . . .
H32 H 0.3877 0.3386 -0.0405 0.055 Uiso 1 1 calc R . .
N33 N 0.31207(15) 0.7240(3) 0.19902(19) 0.0336(6) Uani 1 1 d . . .
N34 N 0.24770(15) 0.7310(3) 0.1553(2) 0.0368(7) Uani 1 1 d . . .
C35 C 0.2214(2) 0.8185(3) 0.1887(3) 0.0454(9) Uani 1 1 d . . .
H35 H 0.1767 0.8443 0.1711 0.054 Uiso 1 1 calc R . .
C36 C 0.2673(2) 0.8670(4) 0.2523(3) 0.0488(10) Uani 1 1 d . . .
H36 H 0.2603 0.9305 0.2852 0.059 Uiso 1 1 calc R . .
C37 C 0.3243(2) 0.8061(3) 0.2582(3) 0.0420(9) Uani 1 1 d . . .
H37 H 0.3652 0.8184 0.2965 0.050 Uiso 1 1 calc R . .
S38 S 0.54020(5) 0.50905(10) 0.22255(8) 0.0557(3) Uani 1 1 d D . .
C39A C 0.5658(4) 0.5970(7) 0.3148(5) 0.037(2) Uiso 0.50 1 d PD A 1
H39A H 0.5279 0.6048 0.3475 0.044 Uiso 0.50 1 calc PR A 1
C40A C 0.5853(6) 0.7106(9) 0.2850(8) 0.062(3) Uiso 0.50 1 d PD A 1
H40A H 0.5461 0.7455 0.2501 0.093 Uiso 0.50 1 calc PR A 1
H40B H 0.6211 0.7019 0.2510 0.093 Uiso 0.50 1 calc PR A 1
H40C H 0.6013 0.7577 0.3344 0.093 Uiso 0.50 1 calc PR A 1
C41A C 0.6259(5) 0.5411(8) 0.3703(6) 0.050(2) Uiso 0.50 1 d PD A 1
H41A H 0.6121 0.4685 0.3897 0.075 Uiso 0.50 1 calc PR A 1
H41B H 0.6421 0.5883 0.4196 0.075 Uiso 0.50 1 calc PR A 1
H41C H 0.6620 0.5305 0.3371 0.075 Uiso 0.50 1 calc PR A 1
C39B C 0.5688(5) 0.6243(8) 0.2968(6) 0.045(2) Uiso 0.50 1 d PD A 2
H39B H 0.5353 0.6350 0.3356 0.054 Uiso 0.50 1 calc PR A 2
C40B C 0.5767(6) 0.7312(9) 0.2523(8) 0.064(3) Uiso 0.50 1 d PD A 2
H40D H 0.5332 0.7535 0.2192 0.096 Uiso 0.50 1 calc PR A 2
H40E H 0.6094 0.7215 0.2140 0.096 Uiso 0.50 1 calc PR A 2
H40F H 0.5926 0.7891 0.2943 0.096 Uiso 0.50 1 calc PR A 2
C41B C 0.6338(6) 0.5810(10) 0.3482(7) 0.067(3) Uiso 0.50 1 d PD A 2
H41D H 0.6254 0.5096 0.3743 0.100 Uiso 0.50 1 calc PR A 2
H41E H 0.6510 0.6349 0.3928 0.100 Uiso 0.50 1 calc PR A 2
H41F H 0.6670 0.5706 0.3107 0.100 Uiso 0.50 1 calc PR A 2
B42 B 0.4395(2) 0.7669(4) 0.4743(3) 0.0469(11) Uani 1 1 d D . .
F43A F 0.4946(3) 0.8161(5) 0.5273(4) 0.0496(13) Uiso 0.50 1 d PD B 1
F44A F 0.3859(3) 0.8371(5) 0.4534(4) 0.0556(15) Uiso 0.50 1 d PD B 1
F45A F 0.4160(6) 0.6824(9) 0.5192(7) 0.130(5) Uiso 0.50 1 d PD B 1
F46A F 0.4647(3) 0.7290(6) 0.4048(4) 0.0711(17) Uiso 0.50 1 d PD B 1
F43B F 0.5037(5) 0.7957(10) 0.5010(7) 0.138(5) Uiso 0.50 1 d PD B 2
F44B F 0.4052(4) 0.8650(5) 0.4420(4) 0.0664(18) Uiso 0.50 1 d PD B 2
F45B F 0.4130(4) 0.7130(8) 0.5375(5) 0.083(3) Uiso 0.50 1 d PD B 2
F46B F 0.4376(4) 0.6873(6) 0.4103(4) 0.082(2) Uiso 0.50 1 d PD B 2
B47A B 0.0751(5) 0.9866(10) 0.2286(6) 0.041(3) Uiso 0.50 1 d PD C 1
F48A F 0.1385(3) 1.0341(6) 0.2244(4) 0.0560(17) Uiso 0.50 1 d PD C 1
F49A F 0.0205(3) 1.0592(6) 0.2053(4) 0.0598(18) Uiso 0.50 1 d PD C 1
F50A F 0.0702(4) 0.9402(6) 0.3041(4) 0.061(2) Uiso 0.50 1 d PD C 1
F51A F 0.0660(4) 0.8986(6) 0.1759(4) 0.0681(19) Uiso 0.50 1 d PD C 1
B47B B 0.0805(5) 1.0136(9) 0.2307(6) 0.036(3) Uiso 0.50 1 d PD D 2
F48B F 0.1393(3) 1.0694(6) 0.2366(4) 0.063(2) Uiso 0.50 1 d PD D 2
F49B F 0.0312(4) 1.0924(6) 0.2146(5) 0.064(2) Uiso 0.50 1 d PD D 2
F50B F 0.0825(3) 0.9699(6) 0.3141(4) 0.0522(17) Uiso 0.50 1 d PD D 2
F51B F 0.0749(4) 0.9359(6) 0.1632(4) 0.0681(19) Uiso 0.50 1 d PD D 2
C52A C 0.5579(9) 0.572(3) 0.5901(15) 0.086(9) Uiso 0.40 1 d PD E 1
H52A H 0.5516 0.6517 0.5791 0.129 Uiso 0.40 1 calc PR E 1
H52B H 0.5267 0.5465 0.6270 0.129 Uiso 0.40 1 calc PR E 1
H52C H 0.5490 0.5308 0.5362 0.129 Uiso 0.40 1 calc PR E 1
C53A C 0.6280(10) 0.551(2) 0.6326(16) 0.066(8) Uiso 0.40 1 d PD E 1
N54A N 0.6787(7) 0.5279(13) 0.6735(10) 0.076(4) Uiso 0.40 1 d PD E 1
C52B C 0.5642(8) 0.555(2) 0.5763(15) 0.062(5) Uiso 0.40 1 d PD F 2
H52D H 0.5555 0.6149 0.5341 0.094 Uiso 0.40 1 calc PR F 2
H52E H 0.5374 0.5676 0.6212 0.094 Uiso 0.40 1 calc PR F 2
H52F H 0.5518 0.4832 0.5487 0.094 Uiso 0.40 1 calc PR F 2
C53B C 0.6368(8) 0.5539(17) 0.6141(11) 0.056(5) Uiso 0.40 1 d PD F 2
N54B N 0.6902(7) 0.5629(15) 0.6463(11) 0.094(5) Uiso 0.40 1 d PD F 2
C52C C 0.5792(16) 0.561(3) 0.5511(16) 0.069(9) Uiso 0.20 1 d PD G 3
H52G H 0.5468 0.5000 0.5514 0.103 Uiso 0.20 1 calc PR G 3
H52H H 0.6097 0.5431 0.5114 0.103 Uiso 0.20 1 calc PR G 3
H52I H 0.5550 0.6301 0.5334 0.103 Uiso 0.20 1 calc PR G 3
C53C C 0.6189(15) 0.575(3) 0.6385(18) 0.054(9) Uiso 0.20 1 d PD G 3
N54C N 0.6646(12) 0.581(2) 0.6929(14) 0.074(7) Uiso 0.20 1 d PD G 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 N2 2.130(3) . ?
Fe1 N9 2.175(3) . ?
Fe1 N14 2.208(3) . ?
Fe1 N22 2.122(3) . ?
Fe1 N29 2.176(3) . ?
Fe1 N34 2.173(3) . ?
N2 C3 1.333(4) . ?
N2 C7 1.338(5) . ?
C3 C4 1.378(5) . ?
C3 N8 1.407(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(5) . ?
C5 C6 1.406(5) . ?
C5 S18 1.745(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.364(5) . ?
C7 N13 1.410(5) . ?
N8 N9 1.371(4) . ?
N8 C12 1.357(5) . ?
N9 C10 1.324(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(6) . ?
C12 H12 0.9500 . ?
N13 N14 1.371(4) . ?
N13 C17 1.349(5) . ?
N14 C15 1.318(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.364(6) . ?
C17 H17 0.9500 . ?
S18 C19 1.818(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.503(7) . ?
C19 C21 1.529(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.336(4) . ?
N22 C27 1.326(4) . ?
C23 C24 1.368(5) . ?
C23 N28 1.409(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(5) . ?
C25 C26 1.397(5) . ?
C25 S38 1.742(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(5) . ?
C27 N33 1.404(4) . ?
N28 N29 1.369(4) . ?
N28 C32 1.350(5) . ?
N29 C30 1.320(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(6) . ?
C32 H32 0.9500 . ?
N33 N34 1.368(4) . ?
N33 C37 1.357(5) . ?
N34 C35 1.328(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.352(6) . ?
C37 H37 0.9500 . ?
S38 C39A 1.813(8) . ?
S38 C39B 1.847(9) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.518(12) . ?
C39A C41A 1.528(11) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.488(12) . ?
C39B C41B 1.515(12) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
B42 F43A 1.406(7) . ?
B42 F44A 1.366(7) . ?
B42 F45A 1.371(10) . ?
B42 F46A 1.375(7) . ?
B42 F43B 1.338(10) . ?
B42 F44B 1.417(8) . ?
B42 F45B 1.379(8) . ?
B42 F46B 1.394(8) . ?
B47A F48A 1.414(11) . ?
B47A F49A 1.404(11) . ?
B47A F50A 1.346(11) . ?
B47A F51A 1.342(12) . ?
B47B F48B 1.351(12) . ?
B47B F49B 1.364(11) . ?
B47B F50B 1.425(10) . ?
B47B F51B 1.413(11) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C53A 1.482(15) . ?
C53A N54A 1.148(14) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B C53B 1.485(14) . ?
C53B N54B 1.118(13) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C C53C 1.494(17) . ?
C53C N54C 1.155(17) . ?

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
N2 Fe1 N9 73.29(11) . . ?
N2 Fe1 N14 73.03(11) . . ?
N2 Fe1 N29 115.31(11) . . ?
N2 Fe1 N34 98.44(11) . . ?
N9 Fe1 N14 146.26(11) . . ?
N9 Fe1 N29 96.86(12) . . ?
N22 Fe1 N2 167.62(12) . . ?
N22 Fe1 N9 115.47(11) . . ?
N22 Fe1 N14 98.11(11) . . ?
N22 Fe1 N29 73.52(11) . . ?
N22 Fe1 N34 73.26(11) . . ?
N29 Fe1 N14 95.67(12) . . ?
N34 Fe1 N9 92.03(12) . . ?
N34 Fe1 N14 94.69(12) . . ?
N34 Fe1 N29 146.25(11) . . ?
C3 N2 Fe1 120.7(2) . . ?
C3 N2 C7 117.7(3) . . ?
C7 N2 Fe1 120.8(2) . . ?
N2 C3 C4 123.9(3) . . ?
N2 C3 N8 112.6(3) . . ?
C4 C3 N8 123.4(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.3(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 S18 125.3(3) . . ?
C6 C5 S18 115.0(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(3) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 124.0(3) . . ?
N2 C7 N13 113.0(3) . . ?
C6 C7 N13 123.1(3) . . ?
N9 N8 C3 117.8(3) . . ?
C12 N8 C3 130.8(3) . . ?
C12 N8 N9 111.2(3) . . ?
N8 N9 Fe1 114.7(2) . . ?
C10 N9 Fe1 140.5(3) . . ?
C10 N9 N8 104.7(3) . . ?
N9 C10 H10 124.3 . . ?
N9 C10 C11 111.4(3) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.2 . . ?
C12 C11 C10 105.6(4) . . ?
C12 C11 H11 127.2 . . ?
N8 C12 C11 107.0(3) . . ?
N8 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 118.2(3) . . ?
C17 N13 C7 130.4(3) . . ?
C17 N13 N14 111.2(3) . . ?
N13 N14 Fe1 114.1(2) . . ?
C15 N14 Fe1 141.3(3) . . ?
C15 N14 N13 104.6(3) . . ?
N14 C15 H15 124.1 . . ?
N14 C15 C16 111.9(4) . . ?
C16 C15 H15 124.1 . . ?
C15 C16 H16 127.5 . . ?
C17 C16 C15 105.0(4) . . ?
C17 C16 H16 127.5 . . ?
N13 C17 C16 107.2(4) . . ?
N13 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C5 S18 C19 105.35(19) . . ?
S18 C19 H19 109.2 . . ?
C20 C19 S18 111.2(3) . . ?
C20 C19 H19 109.2 . . ?
C20 C19 C21 112.0(4) . . ?
C21 C19 S18 105.8(3) . . ?
C21 C19 H19 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.0(2) . . ?
C27 N22 Fe1 121.0(2) . . ?
C27 N22 C23 118.0(3) . . ?
N22 C23 C24 123.7(3) . . ?
N22 C23 N28 112.5(3) . . ?
C24 C23 N28 123.9(3) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.7(3) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 S38 115.7(3) . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 S38 124.7(3) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.1(3) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 124.0(3) . . ?
N22 C27 N33 112.8(3) . . ?
C26 C27 N33 123.2(3) . . ?
N29 N28 C23 118.5(3) . . ?
C32 N28 C23 130.7(3) . . ?
C32 N28 N29 110.8(3) . . ?
N28 N29 Fe1 114.4(2) . . ?
C30 N29 Fe1 140.0(3) . . ?
C30 N29 N28 105.5(3) . . ?
N29 C30 H30 124.4 . . ?
N29 C30 C31 111.3(3) . . ?
C31 C30 H30 124.4 . . ?
C30 C31 H31 127.4 . . ?
C32 C31 C30 105.2(4) . . ?
C32 C31 H31 127.4 . . ?
N28 C32 C31 107.2(4) . . ?
N28 C32 H32 126.4 . . ?
C31 C32 H32 126.4 . . ?
N34 N33 C27 118.1(3) . . ?
C37 N33 C27 131.0(3) . . ?
C37 N33 N34 110.7(3) . . ?
N33 N34 Fe1 114.6(2) . . ?
C35 N34 Fe1 140.7(3) . . ?
C35 N34 N33 104.7(3) . . ?
N34 C35 H35 124.3 . . ?
N34 C35 C36 111.4(4) . . ?
C36 C35 H35 124.3 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.2(4) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 H37 126.5 . . ?
C36 C37 N33 107.0(4) . . ?
C36 C37 H37 126.5 . . ?
C25 S38 C39A 106.8(3) . . ?
C25 S38 C39B 103.6(3) . . ?
S38 C39A H39A 110.0 . . ?
C40A C39A S38 108.7(7) . . ?
C40A C39A H39A 110.0 . . ?
C40A C39A C41A 110.7(7) . . ?
C41A C39A S38 107.6(6) . . ?
C41A C39A H39A 110.0 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38 C39B H39B 108.9 . . ?
C40B C39B S38 112.7(7) . . ?
C40B C39B H39B 108.9 . . ?
C40B C39B C41B 113.6(9) . . ?
C41B C39B S38 103.7(7) . . ?
C41B C39B H39B 108.9 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F44A B42 F43A 113.5(5) . . ?
F44A B42 F45A 104.7(7) . . ?
F44A B42 F46A 113.2(5) . . ?
F45A B42 F43A 107.8(6) . . ?
F45A B42 F46A 112.7(7) . . ?
F46A B42 F43A 105.1(5) . . ?
F43B B42 F44B 106.6(7) . . ?
F43B B42 F45B 111.3(7) . . ?
F43B B42 F46B 108.2(7) . . ?
F45B B42 F44B 115.5(6) . . ?
F45B B42 F46B 104.4(6) . . ?
F46B B42 F44B 110.6(5) . . ?
F49A B47A F48A 114.4(9) . . ?
F50A B47A F48A 114.5(8) . . ?
F50A B47A F49A 108.6(8) . . ?
F51A B47A F48A 108.3(8) . . ?
F51A B47A F49A 107.8(8) . . ?
F51A B47A F50A 102.3(9) . . ?
F48B B47B F49B 105.9(9) . . ?
F48B B47B F50B 103.5(7) . . ?
F48B B47B F51B 109.5(8) . . ?
F49B B47B F50B 109.5(7) . . ?
F49B B47B F51B 110.7(8) . . ?
F51B B47B F50B 117.0(9) . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C53A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N54A C53A C52A 171(3) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B C52B H52D 109.5 . . ?
C53B C52B H52E 109.5 . . ?
C53B C52B H52F 109.5 . . ?
N54B C53B C52B 173(2) . . ?
C53C C52C H52G 109.5 . . ?
C53C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C53C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N54C C53C C52C 160(4) . . ?

####################################################################### 
# 
# 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_acn210b
_database_code_depnum_ccdc_archive 'CCDC 1976612'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1805(3)
_cell_length_b                   11.9884(2)
_cell_length_c                   15.9276(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.813(2)
_cell_angle_gamma                90.00
_cell_volume                     3797.02(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6609
_cell_measurement_temperature    210(2)
_cell_measurement_theta_min      4.29
_cell_measurement_theta_max      73.72
_exptl_absorpt_coefficient_mu    4.912
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15319
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.82
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      210(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5891
_reflns_number_total             7319
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7319
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0845P)²+4.7165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1693
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 two equally occupied orientations, which were modelled using the fixed 
 restraints C---S = 1.82(2), C---C = 1.52(2), 1,3-C---C---C = 2.48(2) and 
 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions are also disordered over 
 two sites, one of which was modelled using a common, fully occupied B atom. 
 The refined restraints B---F = 1.38(2) and F...F = 2.25(2) Å were applied 
 to those residues. Finally, the acetonitrile molecule is also disordered 
 and was refined with three sites with occupancies of 0.40, 0.40 and 0.20. 
 These were modelled with the fixed restraints C---C = 1.48(2), C---N = 
 1.15(2) and 1,3-C...N = 2.63(2) Å. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms 
 were placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38218 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38218 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.2571 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.2571 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38218 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38218 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.2571 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.2571 with sigma of 0.02
 C52A-C53A = C52B-C53B = C52C-C53C
 1.48 with sigma of 0.02
 C53A-N54A = C53B-N54B = C53C-N54C
 1.15 with sigma of 0.02
 C52A-N54A = C52B-N54B = C52C-N54C
 2.63 with sigma of 0.02
 S38-C39A = S38-C39B
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B
 2.83 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C39B(0.5) H39B(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) F43B(0.5) F44B(0.5) F45B(0.5)
 F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5) F51A(0.5) B47B(0.5)
 F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) C52A(0.4) H52A(0.4) H52B(0.4)
 H52C(0.4) C53A(0.4) N54A(0.4) C52B(0.4) H52D(0.4) H52E(0.4) H52F(0.4)
 C53B(0.4) N54B(0.4) C52C(0.2) H52G(0.2) H52H(0.2) H52I(0.2) C53C(0.2) N54C(0.2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C52C(H52G,H52H,H52I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22191(3) 0.60601(5) 0.05629(4) 0.03091(16) Uani 1 1 d . . .
N2 N 0.11578(14) 0.6298(2) 0.03246(18) 0.0301(6) Uani 1 1 d . . .
C3 C 0.08789(16) 0.7074(3) -0.0224(2) 0.0294(7) Uani 1 1 d . . .
C4 C 0.02123(17) 0.7391(3) -0.0319(2) 0.0333(7) Uani 1 1 d . . .
H4 H 0.0030 0.7937 -0.0726 0.040 Uiso 1 1 calc R . .
C5 C -0.01803(17) 0.6875(3) 0.0208(2) 0.0348(8) Uani 1 1 d . . .
C6 C 0.01035(18) 0.6057(3) 0.0787(2) 0.0365(8) Uani 1 1 d . . .
H6 H -0.0156 0.5691 0.1149 0.044 Uiso 1 1 calc R . .
C7 C 0.07661(17) 0.5803(3) 0.0814(2) 0.0319(7) Uani 1 1 d . . .
N8 N 0.13419(14) 0.7559(2) -0.06844(18) 0.0305(6) Uani 1 1 d . . .
N9 N 0.20112(14) 0.7330(3) -0.04213(19) 0.0343(7) Uani 1 1 d . . .
C10 C 0.23266(19) 0.7963(4) -0.0908(3) 0.0429(9) Uani 1 1 d . . .
H10 H 0.2801 0.7989 -0.0871 0.052 Uiso 1 1 calc R . .
C11 C 0.1874(2) 0.8590(4) -0.1482(3) 0.0464(10) Uani 1 1 d . . .
H11 H 0.1978 0.9104 -0.1895 0.056 Uiso 1 1 calc R . .
C12 C 0.12518(19) 0.8310(3) -0.1327(2) 0.0385(8) Uani 1 1 d . . .
H12 H 0.0834 0.8590 -0.1616 0.046 Uiso 1 1 calc R . .
N13 N 0.11123(15) 0.4999(3) 0.13679(19) 0.0341(6) Uani 1 1 d . . .
N14 N 0.17891(15) 0.4875(3) 0.1384(2) 0.0367(7) Uani 1 1 d . . .
C15 C 0.1961(2) 0.4024(3) 0.1904(3) 0.0452(9) Uani 1 1 d . . .
H15 H 0.2405 0.3739 0.2042 0.054 Uiso 1 1 calc R . .
C16 C 0.1410(2) 0.3595(4) 0.2226(3) 0.0521(11) Uani 1 1 d . . .
H16 H 0.1408 0.2990 0.2610 0.063 Uiso 1 1 calc R . .
C17 C 0.0876(2) 0.4235(4) 0.1867(3) 0.0443(9) Uani 1 1 d . . .
H17 H 0.0424 0.4158 0.1953 0.053 Uiso 1 1 calc R . .
S18 S -0.10322(4) 0.71378(9) 0.01956(7) 0.0448(3) Uani 1 1 d . . .
C19 C -0.11998(18) 0.8465(4) -0.0349(3) 0.0432(9) Uani 1 1 d . . .
H19 H -0.1036 0.8436 -0.0907 0.052 Uiso 1 1 calc R . .
C20 C -0.0856(3) 0.9408(4) 0.0177(4) 0.0621(13) Uani 1 1 d . . .
H20A H -0.0956 1.0113 -0.0130 0.093 Uiso 1 1 calc R . .
H20B H -0.0369 0.9283 0.0282 0.093 Uiso 1 1 calc R . .
H20C H -0.1018 0.9444 0.0723 0.093 Uiso 1 1 calc R . .
C21 C -0.1964(2) 0.8598(5) -0.0510(4) 0.0687(15) Uani 1 1 d . . .
H21A H -0.2124 0.8655 0.0036 0.103 Uiso 1 1 calc R . .
H21B H -0.2171 0.7949 -0.0825 0.103 Uiso 1 1 calc R . .
H21C H -0.2087 0.9276 -0.0844 0.103 Uiso 1 1 calc R . .
N22 N 0.32508(13) 0.5821(2) 0.10804(18) 0.0279(6) Uani 1 1 d . . .
C23 C 0.36152(16) 0.5049(3) 0.0765(2) 0.0281(7) Uani 1 1 d . . .
C24 C 0.42733(17) 0.4825(3) 0.1096(2) 0.0339(7) Uani 1 1 d . . .
H24 H 0.4517 0.4269 0.0853 0.041 Uiso 1 1 calc R . .
C25 C 0.45749(17) 0.5441(3) 0.1804(2) 0.0345(8) Uani 1 1 d D A .
C26 C 0.42055(18) 0.6267(3) 0.2136(2) 0.0341(8) Uani 1 1 d . . .
H26 H 0.4399 0.6705 0.2612 0.041 Uiso 1 1 calc R . .
C27 C 0.35462(16) 0.6419(3) 0.1741(2) 0.0285(7) Uani 1 1 d . . .
N28 N 0.32500(14) 0.4494(2) 0.00553(18) 0.0310(6) Uani 1 1 d . . .
N29 N 0.25918(13) 0.4792(3) -0.02156(18) 0.0310(6) Uani 1 1 d . . .
C30 C 0.23860(19) 0.4176(3) -0.0893(2) 0.0380(8) Uani 1 1 d . . .
H30 H 0.1946 0.4206 -0.1219 0.046 Uiso 1 1 calc R . .
C31 C 0.2893(2) 0.3472(4) -0.1071(3) 0.0479(10) Uani 1 1 d . . .
H31 H 0.2866 0.2944 -0.1521 0.057 Uiso 1 1 calc R . .
C32 C 0.3440(2) 0.3705(3) -0.0460(3) 0.0438(9) Uani 1 1 d . . .
H32 H 0.3873 0.3373 -0.0408 0.053 Uiso 1 1 calc R . .
N33 N 0.31204(14) 0.7238(2) 0.19910(19) 0.0319(6) Uani 1 1 d . . .
N34 N 0.24764(15) 0.7310(3) 0.1553(2) 0.0361(7) Uani 1 1 d . . .
C35 C 0.2214(2) 0.8184(3) 0.1886(3) 0.0430(9) Uani 1 1 d . . .
H35 H 0.1768 0.8444 0.1709 0.052 Uiso 1 1 calc R . .
C36 C 0.2675(2) 0.8670(4) 0.2526(3) 0.0464(10) Uani 1 1 d . . .
H36 H 0.2605 0.9305 0.2857 0.056 Uiso 1 1 calc R . .
C37 C 0.3245(2) 0.8056(3) 0.2585(2) 0.0400(8) Uani 1 1 d . . .
H37 H 0.3654 0.8175 0.2969 0.048 Uiso 1 1 calc R . .
S38 S 0.54011(5) 0.50845(10) 0.22240(8) 0.0531(3) Uani 1 1 d D . .
C39A C 0.5657(4) 0.5970(7) 0.3147(5) 0.037(2) Uiso 0.50 1 d PD A 1
H39A H 0.5280 0.6049 0.3476 0.045 Uiso 0.50 1 calc PR A 1
C40A C 0.5850(6) 0.7105(9) 0.2840(7) 0.060(3) Uiso 0.50 1 d PD A 1
H40A H 0.5456 0.7450 0.2492 0.090 Uiso 0.50 1 calc PR A 1
H40B H 0.6206 0.7015 0.2498 0.090 Uiso 0.50 1 calc PR A 1
H40C H 0.6011 0.7581 0.3333 0.090 Uiso 0.50 1 calc PR A 1
C41A C 0.6262(5) 0.5422(8) 0.3701(6) 0.048(2) Uiso 0.50 1 d PD A 1
H41A H 0.6129 0.4694 0.3899 0.073 Uiso 0.50 1 calc PR A 1
H41B H 0.6422 0.5899 0.4193 0.073 Uiso 0.50 1 calc PR A 1
H41C H 0.6622 0.5320 0.3366 0.073 Uiso 0.50 1 calc PR A 1
C39B C 0.5688(4) 0.6236(8) 0.2971(6) 0.042(2) Uiso 0.50 1 d PD A 2
H39B H 0.5352 0.6343 0.3360 0.051 Uiso 0.50 1 calc PR A 2
C40B C 0.5767(6) 0.7312(9) 0.2526(7) 0.060(3) Uiso 0.50 1 d PD A 2
H40D H 0.5333 0.7536 0.2195 0.089 Uiso 0.50 1 calc PR A 2
H40E H 0.6095 0.7216 0.2142 0.089 Uiso 0.50 1 calc PR A 2
H40F H 0.5926 0.7889 0.2947 0.089 Uiso 0.50 1 calc PR A 2
C41B C 0.6336(5) 0.5803(10) 0.3486(7) 0.062(3) Uiso 0.50 1 d PD A 2
H41D H 0.6252 0.5088 0.3747 0.093 Uiso 0.50 1 calc PR A 2
H41E H 0.6508 0.6342 0.3933 0.093 Uiso 0.50 1 calc PR A 2
H41F H 0.6669 0.5698 0.3111 0.093 Uiso 0.50 1 calc PR A 2
B42 B 0.4395(2) 0.7667(4) 0.4748(3) 0.0453(11) Uani 1 1 d D . .
F43A F 0.4945(3) 0.8161(5) 0.5277(4) 0.0466(12) Uiso 0.50 1 d PD B 1
F44A F 0.3858(3) 0.8369(5) 0.4538(4) 0.0527(14) Uiso 0.50 1 d PD B 1
F45A F 0.4161(6) 0.6818(9) 0.5202(7) 0.125(5) Uiso 0.50 1 d PD B 1
F46A F 0.4645(3) 0.7288(6) 0.4050(4) 0.0678(16) Uiso 0.50 1 d PD B 1
F43B F 0.5031(5) 0.7985(10) 0.5027(7) 0.130(4) Uiso 0.50 1 d PD B 2
F44B F 0.4044(3) 0.8644(5) 0.4422(4) 0.0618(17) Uiso 0.50 1 d PD B 2
F45B F 0.4124(4) 0.7122(7) 0.5374(5) 0.081(2) Uiso 0.50 1 d PD B 2
F46B F 0.4386(4) 0.6878(6) 0.4107(4) 0.0776(18) Uiso 0.50 1 d PD B 2
B47A B 0.0749(5) 0.9860(10) 0.2284(6) 0.040(3) Uiso 0.50 1 d PD C 1
F48A F 0.1386(3) 1.0345(5) 0.2243(4) 0.0506(16) Uiso 0.50 1 d PD C 1
F49A F 0.0205(3) 1.0593(6) 0.2055(4) 0.0569(18) Uiso 0.50 1 d PD C 1
F50A F 0.0703(3) 0.9399(6) 0.3044(4) 0.0572(19) Uiso 0.50 1 d PD C 1
F51A F 0.0659(3) 0.8985(6) 0.1757(4) 0.0630(18) Uiso 0.50 1 d PD C 1
B47B B 0.0803(5) 1.0129(9) 0.2303(6) 0.036(3) Uiso 0.50 1 d PD D 2
F48B F 0.1391(3) 1.0691(6) 0.2366(4) 0.0604(19) Uiso 0.50 1 d PD D 2
F49B F 0.0311(3) 1.0916(6) 0.2140(4) 0.062(2) Uiso 0.50 1 d PD D 2
F50B F 0.0823(3) 0.9688(5) 0.3136(4) 0.0499(16) Uiso 0.50 1 d PD D 2
F51B F 0.0747(3) 0.9347(6) 0.1625(4) 0.0627(18) Uiso 0.50 1 d PD D 2
C52A C 0.5576(8) 0.5652(19) 0.5911(13) 0.068(6) Uiso 0.40 1 d PD E 1
H52A H 0.5507 0.6427 0.5720 0.102 Uiso 0.40 1 calc PR E 1
H52B H 0.5282 0.5485 0.6325 0.102 Uiso 0.40 1 calc PR E 1
H52C H 0.5468 0.5151 0.5421 0.102 Uiso 0.40 1 calc PR E 1
C53A C 0.6285(9) 0.5493(19) 0.6314(14) 0.055(6) Uiso 0.40 1 d PD E 1
N54A N 0.6790(7) 0.5279(13) 0.6732(10) 0.074(4) Uiso 0.40 1 d PD E 1
C52B C 0.5654(9) 0.560(2) 0.5715(16) 0.063(6) Uiso 0.40 1 d PD F 2
H52D H 0.5612 0.6077 0.5211 0.095 Uiso 0.40 1 calc PR F 2
H52E H 0.5376 0.5899 0.6111 0.095 Uiso 0.40 1 calc PR F 2
H52F H 0.5501 0.4843 0.5544 0.095 Uiso 0.40 1 calc PR F 2
C53B C 0.6364(8) 0.5560(18) 0.6139(12) 0.060(6) Uiso 0.40 1 d PD F 2
N54B N 0.6900(7) 0.5624(16) 0.6468(11) 0.092(5) Uiso 0.40 1 d PD F 2
C52C C 0.5799(18) 0.561(4) 0.5510(17) 0.083(13) Uiso 0.20 1 d PD G 3
H52G H 0.5538 0.4914 0.5478 0.124 Uiso 0.20 1 calc PR G 3
H52H H 0.6121 0.5567 0.5115 0.124 Uiso 0.20 1 calc PR G 3
H52I H 0.5494 0.6238 0.5356 0.124 Uiso 0.20 1 calc PR G 3
C53C C 0.6172(13) 0.576(3) 0.6402(16) 0.055(8) Uiso 0.20 1 d PD G 3
N54C N 0.6656(11) 0.579(2) 0.6917(14) 0.067(6) Uiso 0.20 1 d PD G 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 N2 2.130(3) . ?
Fe1 N9 2.174(3) . ?
Fe1 N14 2.207(3) . ?
Fe1 N22 2.124(3) . ?
Fe1 N29 2.175(3) . ?
Fe1 N34 2.173(3) . ?
N2 C3 1.333(4) . ?
N2 C7 1.340(5) . ?
C3 C4 1.381(5) . ?
C3 N8 1.408(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(5) . ?
C5 C6 1.401(5) . ?
C5 S18 1.745(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.365(5) . ?
C7 N13 1.409(5) . ?
N8 N9 1.372(4) . ?
N8 C12 1.352(5) . ?
N9 C10 1.323(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(6) . ?
C12 H12 0.9500 . ?
N13 N14 1.370(4) . ?
N13 C17 1.352(5) . ?
N14 C15 1.322(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(6) . ?
C17 H17 0.9500 . ?
S18 C19 1.816(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.505(7) . ?
C19 C21 1.528(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.333(4) . ?
N22 C27 1.328(4) . ?
C23 C24 1.370(5) . ?
C23 N28 1.406(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(5) . ?
C25 C26 1.396(5) . ?
C25 S38 1.741(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(5) . ?
C27 N33 1.406(4) . ?
N28 N29 1.372(4) . ?
N28 C32 1.351(5) . ?
N29 C30 1.315(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(6) . ?
C32 H32 0.9500 . ?
N33 N34 1.369(4) . ?
N33 C37 1.356(5) . ?
N34 C35 1.324(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.356(6) . ?
C37 H37 0.9500 . ?
S38 C39A 1.816(8) . ?
S38 C39B 1.850(8) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.519(12) . ?
C39A C41A 1.527(11) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.493(12) . ?
C39B C41B 1.513(11) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
B42 F43A 1.405(7) . ?
B42 F44A 1.367(7) . ?
B42 F45A 1.377(10) . ?
B42 F46A 1.375(7) . ?
B42 F43B 1.340(10) . ?
B42 F44B 1.421(7) . ?
B42 F45B 1.380(8) . ?
B42 F46B 1.390(8) . ?
B47A F48A 1.424(11) . ?
B47A F49A 1.404(11) . ?
B47A F50A 1.348(11) . ?
B47A F51A 1.337(12) . ?
B47B F48B 1.353(11) . ?
B47B F49B 1.363(11) . ?
B47B F50B 1.424(10) . ?
B47B F51B 1.420(11) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C53A 1.479(14) . ?
C53A N54A 1.147(13) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B C53B 1.477(14) . ?
C53B N54B 1.122(13) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C C53C 1.503(17) . ?
C53C N54C 1.163(17) . ?

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
N2 Fe1 N9 73.33(11) . . ?
N2 Fe1 N14 72.94(11) . . ?
N2 Fe1 N29 115.27(11) . . ?
N2 Fe1 N34 98.37(11) . . ?
N9 Fe1 N14 146.21(11) . . ?
N9 Fe1 N29 96.97(11) . . ?
N22 Fe1 N2 167.62(11) . . ?
N22 Fe1 N9 115.49(11) . . ?
N22 Fe1 N14 98.15(11) . . ?
N22 Fe1 N29 73.48(11) . . ?
N22 Fe1 N34 73.40(11) . . ?
N29 Fe1 N14 95.56(12) . . ?
N34 Fe1 N9 91.91(12) . . ?
N34 Fe1 N14 94.79(12) . . ?
N34 Fe1 N29 146.35(11) . . ?
C3 N2 Fe1 120.6(2) . . ?
C3 N2 C7 117.7(3) . . ?
C7 N2 Fe1 120.8(2) . . ?
N2 C3 C4 124.0(3) . . ?
N2 C3 N8 112.7(3) . . ?
C4 C3 N8 123.3(3) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.0(3) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 S18 125.0(3) . . ?
C6 C5 S18 115.2(3) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 123.7(3) . . ?
N2 C7 N13 112.9(3) . . ?
C6 C7 N13 123.4(3) . . ?
N9 N8 C3 117.7(3) . . ?
C12 N8 C3 130.8(3) . . ?
C12 N8 N9 111.3(3) . . ?
N8 N9 Fe1 114.8(2) . . ?
C10 N9 Fe1 140.5(2) . . ?
C10 N9 N8 104.7(3) . . ?
N9 C10 H10 124.3 . . ?
N9 C10 C11 111.5(3) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.2 . . ?
C12 C11 C10 105.6(4) . . ?
C12 C11 H11 127.2 . . ?
N8 C12 C11 107.0(3) . . ?
N8 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 118.2(3) . . ?
C17 N13 C7 130.2(3) . . ?
C17 N13 N14 111.4(3) . . ?
N13 N14 Fe1 114.2(2) . . ?
C15 N14 Fe1 141.3(3) . . ?
C15 N14 N13 104.5(3) . . ?
N14 C15 H15 124.0 . . ?
N14 C15 C16 111.9(4) . . ?
C16 C15 H15 124.0 . . ?
C15 C16 H16 127.5 . . ?
C17 C16 C15 105.1(4) . . ?
C17 C16 H16 127.5 . . ?
N13 C17 C16 107.1(4) . . ?
N13 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C5 S18 C19 105.46(18) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 111.2(3) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 111.9(4) . . ?
C21 C19 S18 105.8(3) . . ?
C21 C19 H19 109.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.0(2) . . ?
C27 N22 Fe1 120.9(2) . . ?
C27 N22 C23 118.2(3) . . ?
N22 C23 C24 123.5(3) . . ?
N22 C23 N28 112.6(3) . . ?
C24 C23 N28 123.9(3) . . ?
C23 C24 H24 121.0 . . ?
C23 C24 C25 117.9(3) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 S38 115.9(3) . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 S38 124.5(3) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.1(3) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 123.8(3) . . ?
N22 C27 N33 112.8(3) . . ?
C26 C27 N33 123.4(3) . . ?
N29 N28 C23 118.5(3) . . ?
C32 N28 C23 130.9(3) . . ?
C32 N28 N29 110.6(3) . . ?
N28 N29 Fe1 114.4(2) . . ?
C30 N29 Fe1 140.2(3) . . ?
C30 N29 N28 105.4(3) . . ?
N29 C30 H30 124.2 . . ?
N29 C30 C31 111.6(3) . . ?
C31 C30 H30 124.2 . . ?
C30 C31 H31 127.4 . . ?
C32 C31 C30 105.2(3) . . ?
C32 C31 H31 127.4 . . ?
N28 C32 C31 107.2(3) . . ?
N28 C32 H32 126.4 . . ?
C31 C32 H32 126.4 . . ?
N34 N33 C27 118.2(3) . . ?
C37 N33 C27 130.7(3) . . ?
C37 N33 N34 110.9(3) . . ?
N33 N34 Fe1 114.5(2) . . ?
C35 N34 Fe1 140.7(3) . . ?
C35 N34 N33 104.8(3) . . ?
N34 C35 H35 124.3 . . ?
N34 C35 C36 111.3(4) . . ?
C36 C35 H35 124.3 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.1(3) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 C36 106.8(3) . . ?
N33 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39A 106.8(3) . . ?
C25 S38 C39B 103.8(3) . . ?
S38 C39A H39A 110.1 . . ?
C40A C39A S38 108.4(7) . . ?
C40A C39A H39A 110.1 . . ?
C40A C39A C41A 110.4(7) . . ?
C41A C39A S38 107.8(6) . . ?
C41A C39A H39A 110.1 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38 C39B H39B 108.8 . . ?
C40B C39B S38 112.7(7) . . ?
C40B C39B H39B 108.8 . . ?
C40B C39B C41B 113.6(8) . . ?
C41B C39B S38 103.8(7) . . ?
C41B C39B H39B 108.8 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F44A B42 F43A 113.5(5) . . ?
F44A B42 F45A 104.8(7) . . ?
F44A B42 F46A 113.0(5) . . ?
F45A B42 F43A 107.7(6) . . ?
F46A B42 F43A 105.2(5) . . ?
F46A B42 F45A 112.7(7) . . ?
F43B B42 F44B 106.0(7) . . ?
F43B B42 F45B 111.7(7) . . ?
F43B B42 F46B 109.2(7) . . ?
F45B B42 F44B 114.9(6) . . ?
F45B B42 F46B 104.6(6) . . ?
F46B B42 F44B 110.5(5) . . ?
F49A B47A F48A 113.8(9) . . ?
F50A B47A F48A 114.2(8) . . ?
F50A B47A F49A 108.7(8) . . ?
F51A B47A F48A 108.6(8) . . ?
F51A B47A F49A 108.1(8) . . ?
F51A B47A F50A 102.7(9) . . ?
F48B B47B F49B 105.8(9) . . ?
F48B B47B F50B 103.3(7) . . ?
F48B B47B F51B 109.9(8) . . ?
F49B B47B F50B 109.8(7) . . ?
F49B B47B F51B 110.5(8) . . ?
F51B B47B F50B 116.7(9) . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C53A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N54A C53A C52A 168(2) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B C52B H52D 109.5 . . ?
C53B C52B H52E 109.5 . . ?
C53B C52B H52F 109.5 . . ?
N54B C53B C52B 174(2) . . ?
C53C C52C H52G 109.5 . . ?
C53C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C53C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N54C C53C C52C 154(3) . . ?

####################################################################### 
# 
# 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_acn120b
_database_code_depnum_ccdc_archive 'CCDC 1976609'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.6371(2)
_cell_length_b                   12.2394(2)
_cell_length_c                   15.8325(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.670(1)
_cell_angle_gamma                90.00
_cell_volume                     3739.49(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7471
_cell_measurement_temperature    120(2)
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      73.52
_exptl_absorpt_coefficient_mu    4.988
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15051
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.77
_diffrn_reflns_theta_min         4.28
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6161
_reflns_number_total             7192
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7192
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0577P)²+3.3586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1198
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the two BF₄⁻ ions is disordered over two sites, whose occupancy
 ratio refined to 0.48:0.52. These were therefore modelled as equally 
 occupied, using the refined restraints B---F = 1.39(2) and F...F = 
 2.27(2) Å. All fully occupied non-H atoms were refined anisotropically, 
 and H atoms were placed in calculated positions and refined using a riding 
 model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38647 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38647 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.264106 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.264106 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5)
 F43B(0.5) F44B(0.5) F45B(0.5) F46B(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.224183(19) 0.62055(3) 0.06735(2) 0.01728(11) Uani 1 1 d . . .
N2 N 0.12663(11) 0.63997(18) 0.03753(14) 0.0203(4) Uani 1 1 d . . .
C3 C 0.09927(13) 0.7159(2) -0.01907(16) 0.0188(5) Uani 1 1 d . . .
C4 C 0.02991(13) 0.7428(2) -0.03550(17) 0.0210(5) Uani 1 1 d . . .
H4 H 0.0119 0.7962 -0.0772 0.025 Uiso 1 1 calc R . .
C5 C -0.01272(13) 0.6875(2) 0.01240(18) 0.0234(5) Uani 1 1 d . . .
C6 C 0.01557(14) 0.6074(2) 0.07278(18) 0.0238(5) Uani 1 1 d . . .
H6 H -0.0126 0.5690 0.1055 0.029 Uiso 1 1 calc R . .
C7 C 0.08485(13) 0.5872(2) 0.08244(16) 0.0208(5) Uani 1 1 d . . .
N8 N 0.15146(11) 0.76577(18) -0.05536(14) 0.0203(4) Uani 1 1 d . . .
N9 N 0.21908(10) 0.73746(18) -0.02034(14) 0.0198(4) Uani 1 1 d . . .
C10 C 0.25781(14) 0.8019(2) -0.05883(18) 0.0255(6) Uani 1 1 d . . .
H10 H 0.3070 0.8011 -0.0479 0.031 Uiso 1 1 calc R . .
C11 C 0.21701(15) 0.8717(2) -0.1179(2) 0.0303(6) Uani 1 1 d . . .
H11 H 0.2329 0.9256 -0.1528 0.036 Uiso 1 1 calc R . .
C12 C 0.14976(14) 0.8464(2) -0.11487(18) 0.0245(5) Uani 1 1 d . . .
H12 H 0.1095 0.8788 -0.1480 0.029 Uiso 1 1 calc R . .
N13 N 0.12307(11) 0.51312(19) 0.14031(15) 0.0230(5) Uani 1 1 d . . .
N14 N 0.19328(11) 0.51047(18) 0.14303(14) 0.0215(4) Uani 1 1 d . . .
C15 C 0.21691(15) 0.4325(2) 0.19875(18) 0.0274(6) Uani 1 1 d . . .
H15 H 0.2642 0.4117 0.2138 0.033 Uiso 1 1 calc R . .
C16 C 0.16277(16) 0.3848(3) 0.2326(2) 0.0328(7) Uani 1 1 d . . .
H16 H 0.1664 0.3279 0.2740 0.039 Uiso 1 1 calc R . .
C17 C 0.10366(15) 0.4371(2) 0.19376(18) 0.0287(6) Uani 1 1 d . . .
H17 H 0.0579 0.4230 0.2025 0.034 Uiso 1 1 calc R . .
S18 S -0.10180(3) 0.70824(6) 0.00321(5) 0.02863(17) Uani 1 1 d . . .
C19 C -0.11928(14) 0.8390(2) -0.0514(2) 0.0284(6) Uani 1 1 d . . .
H19 H -0.0993 0.8387 -0.1051 0.034 Uiso 1 1 calc R . .
C20 C -0.08783(18) 0.9323(3) 0.0059(2) 0.0419(8) Uani 1 1 d . . .
H20A H -0.0957 1.0013 -0.0258 0.063 Uiso 1 1 calc R . .
H20B H -0.0379 0.9202 0.0237 0.063 Uiso 1 1 calc R . .
H20C H -0.1095 0.9357 0.0568 0.063 Uiso 1 1 calc R . .
C21 C -0.19787(16) 0.8483(3) -0.0751(3) 0.0434(8) Uani 1 1 d . . .
H21A H -0.2177 0.8468 -0.0227 0.065 Uiso 1 1 calc R . .
H21B H -0.2162 0.7869 -0.1122 0.065 Uiso 1 1 calc R . .
H21C H -0.2103 0.9171 -0.1057 0.065 Uiso 1 1 calc R . .
N22 N 0.32042(11) 0.59875(18) 0.10882(13) 0.0191(4) Uani 1 1 d . . .
C23 C 0.35471(13) 0.5205(2) 0.07498(16) 0.0195(5) Uani 1 1 d . . .
C24 C 0.42224(13) 0.4933(2) 0.10836(17) 0.0228(5) Uani 1 1 d . . .
H24 H 0.4456 0.4379 0.0828 0.027 Uiso 1 1 calc R . .
C25 C 0.45547(13) 0.5500(2) 0.18126(17) 0.0245(6) Uani 1 1 d . . .
C26 C 0.42005(14) 0.6320(2) 0.21746(17) 0.0245(6) Uani 1 1 d . . .
H26 H 0.4416 0.6716 0.2668 0.029 Uiso 1 1 calc R . .
C27 C 0.35259(13) 0.6524(2) 0.17812(16) 0.0201(5) Uani 1 1 d . . .
N28 N 0.31186(11) 0.47227(18) 0.00439(14) 0.0206(4) Uani 1 1 d . . .
N29 N 0.24402(11) 0.50805(18) -0.01395(13) 0.0191(4) Uani 1 1 d . . .
C30 C 0.21518(13) 0.4532(2) -0.08335(16) 0.0212(5) Uani 1 1 d . . .
H30 H 0.1682 0.4610 -0.1112 0.025 Uiso 1 1 calc R . .
C31 C 0.26273(15) 0.3821(2) -0.11045(18) 0.0264(6) Uani 1 1 d . . .
H31 H 0.2543 0.3341 -0.1584 0.032 Uiso 1 1 calc R . .
C32 C 0.32414(15) 0.3961(2) -0.05353(17) 0.0252(6) Uani 1 1 d . . .
H32 H 0.3667 0.3597 -0.0545 0.030 Uiso 1 1 calc R . .
N33 N 0.30776(11) 0.72902(18) 0.20486(14) 0.0217(5) Uani 1 1 d . . .
N34 N 0.24016(11) 0.72954(18) 0.16022(14) 0.0211(4) Uani 1 1 d . . .
C35 C 0.20945(15) 0.8108(2) 0.19352(18) 0.0259(6) Uani 1 1 d . . .
H35 H 0.1623 0.8311 0.1756 0.031 Uiso 1 1 calc R . .
C36 C 0.25609(16) 0.8630(2) 0.25900(19) 0.0311(6) Uani 1 1 d . . .
H36 H 0.2467 0.9238 0.2924 0.037 Uiso 1 1 calc R . .
C37 C 0.31756(15) 0.8091(2) 0.26516(18) 0.0270(6) Uani 1 1 d . . .
H37 H 0.3593 0.8246 0.3042 0.032 Uiso 1 1 calc R . .
S38 S 0.53998(4) 0.50819(7) 0.22347(5) 0.0370(2) Uani 1 1 d . . .
C39 C 0.57021(15) 0.5976(3) 0.3149(2) 0.0336(7) Uani 1 1 d . . .
H39 H 0.5318 0.6085 0.3477 0.040 Uiso 1 1 calc R . .
C40 C 0.5923(2) 0.7080(3) 0.2855(3) 0.0578(10) Uani 1 1 d . . .
H40A H 0.6074 0.7549 0.3357 0.087 Uiso 1 1 calc R . .
H40B H 0.5532 0.7423 0.2474 0.087 Uiso 1 1 calc R . .
H40C H 0.6307 0.6981 0.2545 0.087 Uiso 1 1 calc R . .
C41 C 0.62944(17) 0.5359(3) 0.3714(2) 0.0484(9) Uani 1 1 d . . .
H41A H 0.6664 0.5223 0.3389 0.073 Uiso 1 1 calc R . .
H41B H 0.6122 0.4661 0.3893 0.073 Uiso 1 1 calc R . .
H41C H 0.6476 0.5798 0.4224 0.073 Uiso 1 1 calc R . .
B42A B 0.4531(5) 0.7706(10) 0.4759(7) 0.024(5) Uiso 0.50 1 d PD A 1
F43A F 0.5243(2) 0.7817(4) 0.4905(3) 0.0471(10) Uiso 0.50 1 d PD A 1
F44A F 0.4085(3) 0.8614(4) 0.4478(3) 0.0364(13) Uiso 0.50 1 d PD A 1
F45A F 0.4277(2) 0.7400(4) 0.5494(3) 0.0339(11) Uiso 0.50 1 d PD A 1
F46A F 0.4355(2) 0.6892(3) 0.4141(2) 0.0353(8) Uiso 0.50 1 d PD A 1
B42B B 0.4525(6) 0.7816(10) 0.4780(8) 0.033(6) Uiso 0.50 1 d PD B 2
F43B F 0.51622(19) 0.8154(3) 0.5229(2) 0.0339(8) Uiso 0.50 1 d PD B 2
F44B F 0.4241(3) 0.8740(4) 0.4414(3) 0.0358(13) Uiso 0.50 1 d PD B 2
F45B F 0.4210(3) 0.7185(5) 0.5321(4) 0.0543(17) Uiso 0.50 1 d PD B 2
F46B F 0.4635(3) 0.7155(4) 0.4099(3) 0.0561(12) Uiso 0.50 1 d PD B 2
B47 B 0.06348(17) 0.9905(4) 0.2265(2) 0.0366(8) Uani 1 1 d . . .
F48 F 0.12691(10) 1.0398(2) 0.22940(14) 0.0606(7) Uani 1 1 d . . .
F49 F 0.00924(10) 1.06425(18) 0.20255(14) 0.0483(5) Uani 1 1 d . . .
F50 F 0.06104(9) 0.94990(16) 0.30844(11) 0.0373(4) Uani 1 1 d . . .
F51 F 0.05643(12) 0.9047(2) 0.16872(14) 0.0685(8) Uani 1 1 d . . .
C52 C 0.5612(2) 0.5616(4) 0.5860(3) 0.0676(13) Uani 1 1 d . . .
H52A H 0.5612 0.4816 0.5822 0.101 Uiso 1 1 calc R . .
H52B H 0.5402 0.5924 0.5301 0.101 Uiso 1 1 calc R . .
H52C H 0.5344 0.5844 0.6294 0.101 Uiso 1 1 calc R . .
C53 C 0.6315(2) 0.6003(3) 0.6100(2) 0.0423(8) Uani 1 1 d . . .
N54 N 0.68722(19) 0.6291(3) 0.6269(3) 0.0667(11) 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 N2 1.901(2) . ?
Fe1 N9 1.983(2) . ?
Fe1 N14 1.972(2) . ?
Fe1 N22 1.901(2) . ?
Fe1 N29 1.972(2) . ?
Fe1 N34 1.967(2) . ?
N2 C3 1.333(3) . ?
N2 C7 1.346(3) . ?
C3 C4 1.378(3) . ?
C3 N8 1.404(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(4) . ?
C5 C6 1.409(4) . ?
C5 S18 1.747(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(4) . ?
C7 N13 1.404(3) . ?
N8 N9 1.385(3) . ?
N8 C12 1.360(3) . ?
N9 C10 1.320(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(4) . ?
C12 H12 0.9500 . ?
N13 N14 1.372(3) . ?
N13 C17 1.359(4) . ?
N14 C15 1.324(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(4) . ?
C17 H17 0.9500 . ?
S18 C19 1.822(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.517(4) . ?
C19 C21 1.523(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.339(3) . ?
N22 C27 1.333(3) . ?
C23 C24 1.374(3) . ?
C23 N28 1.399(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(4) . ?
C25 C26 1.402(4) . ?
C25 S38 1.747(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(4) . ?
C27 N33 1.404(3) . ?
N28 N29 1.381(3) . ?
N28 C32 1.360(3) . ?
N29 C30 1.322(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(4) . ?
C32 H32 0.9500 . ?
N33 N34 1.384(3) . ?
N33 C37 1.356(3) . ?
N34 C35 1.322(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.404(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(4) . ?
C37 H37 0.9500 . ?
S38 C39 1.824(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.519(5) . ?
C39 C41 1.529(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.383(11) . ?
B42A F44A 1.433(12) . ?
B42A F45A 1.399(11) . ?
B42A F46A 1.393(12) . ?
B42B F43B 1.383(12) . ?
B42B F44B 1.344(12) . ?
B42B F45B 1.382(12) . ?
B42B F46B 1.396(12) . ?
B47 F48 1.377(4) . ?
B47 F49 1.394(4) . ?
B47 F50 1.398(4) . ?
B47 F51 1.383(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.443(5) . ?
C53 N54 1.133(5) . ?

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
N2 Fe1 N9 79.51(9) . . ?
N2 Fe1 N14 80.04(9) . . ?
N2 Fe1 N22 174.18(9) . . ?
N2 Fe1 N29 103.70(9) . . ?
N2 Fe1 N34 96.59(9) . . ?
N14 Fe1 N9 159.55(9) . . ?
N14 Fe1 N29 92.27(9) . . ?
N22 Fe1 N9 105.14(9) . . ?
N22 Fe1 N14 95.30(9) . . ?
N22 Fe1 N29 79.84(9) . . ?
N22 Fe1 N34 79.99(9) . . ?
N29 Fe1 N9 92.14(9) . . ?
N34 Fe1 N9 90.83(9) . . ?
N34 Fe1 N14 91.93(9) . . ?
N34 Fe1 N29 159.69(9) . . ?
C3 N2 Fe1 121.08(18) . . ?
C3 N2 C7 118.7(2) . . ?
C7 N2 Fe1 119.57(17) . . ?
N2 C3 C4 123.7(2) . . ?
N2 C3 N8 110.1(2) . . ?
C4 C3 N8 126.1(2) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.8(2) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 S18 125.0(2) . . ?
C6 C5 S18 114.9(2) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.5(2) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C6 123.1(2) . . ?
N2 C7 N13 110.5(2) . . ?
C6 C7 N13 126.3(2) . . ?
N9 N8 C3 116.5(2) . . ?
C12 N8 C3 132.3(2) . . ?
C12 N8 N9 110.9(2) . . ?
N8 N9 Fe1 112.40(16) . . ?
C10 N9 Fe1 142.68(18) . . ?
C10 N9 N8 104.9(2) . . ?
N9 C10 H10 124.3 . . ?
N9 C10 C11 111.4(2) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 106.0(2) . . ?
C12 C11 H11 127.0 . . ?
N8 C12 C11 106.8(2) . . ?
N8 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
N14 N13 C7 116.7(2) . . ?
C17 N13 C7 132.1(2) . . ?
C17 N13 N14 111.1(2) . . ?
N13 N14 Fe1 112.67(16) . . ?
C15 N14 Fe1 142.0(2) . . ?
C15 N14 N13 105.3(2) . . ?
N14 C15 H15 124.5 . . ?
N14 C15 C16 110.9(2) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.9(3) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 106.7(3) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.37(13) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 110.9(2) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 111.9(3) . . ?
C21 C19 S18 106.0(2) . . ?
C21 C19 H19 109.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.25(17) . . ?
C27 N22 Fe1 120.29(18) . . ?
C27 N22 C23 119.0(2) . . ?
N22 C23 C24 122.7(2) . . ?
N22 C23 N28 110.4(2) . . ?
C24 C23 N28 126.9(2) . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.8(2) . . ?
C25 C24 H24 121.1 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 S38 115.8(2) . . ?
C26 C25 S38 124.2(2) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.0(2) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 123.5(2) . . ?
N22 C27 N33 110.4(2) . . ?
C26 C27 N33 126.1(2) . . ?
N29 N28 C23 116.6(2) . . ?
C32 N28 C23 132.2(2) . . ?
C32 N28 N29 111.1(2) . . ?
N28 N29 Fe1 112.55(15) . . ?
C30 N29 Fe1 142.26(18) . . ?
C30 N29 N28 105.2(2) . . ?
N29 C30 H30 124.4 . . ?
N29 C30 C31 111.3(2) . . ?
C31 C30 H30 124.4 . . ?
C30 C31 H31 127.0 . . ?
C32 C31 C30 106.0(2) . . ?
C32 C31 H31 127.0 . . ?
N28 C32 C31 106.5(2) . . ?
N28 C32 H32 126.8 . . ?
C31 C32 H32 126.8 . . ?
N34 N33 C27 116.4(2) . . ?
C37 N33 C27 132.8(2) . . ?
C37 N33 N34 110.7(2) . . ?
N33 N34 Fe1 112.58(16) . . ?
C35 N34 Fe1 141.88(19) . . ?
C35 N34 N33 105.4(2) . . ?
N34 C35 H35 124.6 . . ?
N34 C35 C36 110.7(2) . . ?
C36 C35 H35 124.6 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.3(2) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 C36 106.9(2) . . ?
N33 C37 H37 126.5 . . ?
C36 C37 H37 126.5 . . ?
C25 S38 C39 105.92(14) . . ?
S38 C39 H39 109.0 . . ?
C40 C39 S38 111.1(3) . . ?
C40 C39 H39 109.0 . . ?
C40 C39 C41 112.9(3) . . ?
C41 C39 S38 105.6(2) . . ?
C41 C39 H39 109.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F43A B42A F44A 121.1(9) . . ?
F43A B42A F45A 113.1(8) . . ?
F43A B42A F46A 107.4(8) . . ?
F45A B42A F44A 100.1(7) . . ?
F46A B42A F44A 106.2(7) . . ?
F46A B42A F45A 108.2(8) . . ?
F43B B42B F46B 108.4(9) . . ?
F44B B42B F43B 103.5(8) . . ?
F44B B42B F45B 122.7(10) . . ?
F44B B42B F46B 105.5(8) . . ?
F45B B42B F43B 108.4(8) . . ?
F45B B42B F46B 107.7(9) . . ?
F48 B47 F49 111.5(3) . . ?
F48 B47 F50 108.1(2) . . ?
F48 B47 F51 109.5(3) . . ?
F49 B47 F50 109.1(3) . . ?
F51 B47 F49 109.5(3) . . ?
F51 B47 F50 109.1(3) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N54 C53 C52 178.1(5) . . ?

####################################################################### 
# 
# 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_acn165a
_database_code_depnum_ccdc_archive 'CCDC 1976603'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2020-05-18 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
'Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)ditetrafluoroborate acetonitrile solvate'
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.6561(2)
_cell_length_b                   12.2276(2)
_cell_length_c                   15.9009(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7420(10)
_cell_angle_gamma                90.00
_cell_volume                     3754.76(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7319
_cell_measurement_temperature    165(2)
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      73.77
_exptl_absorpt_coefficient_mu    4.967
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15149
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.82
_diffrn_reflns_theta_min         4.28
_diffrn_ambient_temperature      165(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6152
_reflns_number_total             7233
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7233
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+3.7602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1319
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Both BF₄⁻ ions are disordered over two equally occupied sites, which 
 were treated using the refined restraints B---F = 1.38(2) and F...F = 
 2.25(2) Å. All fully occupied non-H atoms were refined anisotropically, 
 and H atoms were placed in calculated positions and refined using a riding 
 model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38617 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38617 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.263616 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.263616 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38617 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38617 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.263616 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.263616 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5)
 F43B(0.5) F44B(0.5) F45B(0.5) F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5)
 F50A(0.5) F51A(0.5) B47B(0.5) F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22428(2) 0.62085(3) 0.06770(3) 0.01997(12) Uani 1 1 d . . . . .
N2 N 0.12687(12) 0.63982(19) 0.03770(15) 0.0232(5) Uani 1 1 d . . . . .
C3 C 0.09937(14) 0.7158(2) -0.01897(17) 0.0226(5) Uani 1 1 d . . . . .
C4 C 0.03006(14) 0.7429(2) -0.03544(18) 0.0244(6) Uani 1 1 d . . . . .
H4 H 0.011983 0.796263 -0.077062 0.029 Uiso 1 1 calc R U . . .
C5 C -0.01246(14) 0.6876(2) 0.01247(19) 0.0268(6) Uani 1 1 d . . . . .
C6 C 0.01571(15) 0.6077(2) 0.07244(19) 0.0281(6) Uani 1 1 d . . . . .
H6 H -0.012519 0.569201 0.104902 0.034 Uiso 1 1 calc R U . . .
C7 C 0.08498(14) 0.5872(2) 0.08249(18) 0.0243(6) Uani 1 1 d . . . . .
N8 N 0.15148(11) 0.76521(19) -0.05517(15) 0.0236(5) Uani 1 1 d . . . . .
N9 N 0.21901(11) 0.73776(19) -0.02016(15) 0.0232(5) Uani 1 1 d . . . . .
C10 C 0.25776(15) 0.8017(3) -0.05866(19) 0.0295(6) Uani 1 1 d . . . . .
H10 H 0.306951 0.801033 -0.047630 0.035 Uiso 1 1 calc R U . . .
C11 C 0.21678(17) 0.8709(3) -0.1181(2) 0.0352(7) Uani 1 1 d . . . . .
H11 H 0.232561 0.924346 -0.153389 0.042 Uiso 1 1 calc R U . . .
C12 C 0.14975(15) 0.8457(2) -0.11492(19) 0.0289(6) Uani 1 1 d . . . . .
H12 H 0.109529 0.877945 -0.147994 0.035 Uiso 1 1 calc R U . . .
N13 N 0.12334(12) 0.5135(2) 0.14038(15) 0.0259(5) Uani 1 1 d . . . . .
N14 N 0.19336(12) 0.5108(2) 0.14308(15) 0.0251(5) Uani 1 1 d . . . . .
C15 C 0.21685(16) 0.4328(3) 0.19895(19) 0.0320(7) Uani 1 1 d . . . . .
H15 H 0.264089 0.411910 0.214311 0.038 Uiso 1 1 calc R U . . .
C16 C 0.16265(18) 0.3852(3) 0.2323(2) 0.0388(8) Uani 1 1 d . . . . .
H16 H 0.166182 0.328258 0.273473 0.047 Uiso 1 1 calc R U . . .
C17 C 0.10395(17) 0.4373(3) 0.1936(2) 0.0332(7) Uani 1 1 d . . . . .
H17 H 0.058191 0.423165 0.202081 0.040 Uiso 1 1 calc R U . . .
S18 S -0.10154(4) 0.70807(6) 0.00297(5) 0.03395(19) Uani 1 1 d . . . . .
C19 C -0.11879(15) 0.8392(3) -0.0503(2) 0.0340(7) Uani 1 1 d . . . . .
H19 H -0.098736 0.839458 -0.103667 0.041 Uiso 1 1 calc R U . . .
C20 C -0.0876(2) 0.9320(3) 0.0072(3) 0.0494(9) Uani 1 1 d . . . . .
H20A H -0.095129 1.001165 -0.024265 0.074 Uiso 1 1 calc R U . . .
H20B H -0.037735 0.919537 0.025433 0.074 Uiso 1 1 calc R U . . .
H20C H -0.109577 0.935251 0.057566 0.074 Uiso 1 1 calc R U . . .
C21 C -0.19739(18) 0.8485(3) -0.0742(3) 0.0524(10) Uani 1 1 d . . . . .
H21A H -0.217342 0.845253 -0.022152 0.079 Uiso 1 1 calc R U . . .
H21B H -0.215581 0.788060 -0.112247 0.079 Uiso 1 1 calc R U . . .
H21C H -0.209746 0.918251 -0.103426 0.079 Uiso 1 1 calc R U . . .
N22 N 0.32051(11) 0.59962(19) 0.10909(14) 0.0217(5) Uani 1 1 d . . . . .
C23 C 0.35477(14) 0.5213(2) 0.07559(17) 0.0228(5) Uani 1 1 d . . . . .
C24 C 0.42248(14) 0.4945(2) 0.10880(18) 0.0261(6) Uani 1 1 d . . . . .
H24 H 0.445911 0.438991 0.083566 0.031 Uiso 1 1 calc R U . . .
C25 C 0.45552(14) 0.5520(3) 0.18114(18) 0.0272(6) Uani 1 1 d . . . . .
C26 C 0.42000(15) 0.6336(3) 0.21716(18) 0.0278(6) Uani 1 1 d . . . . .
H26 H 0.441397 0.673406 0.266354 0.033 Uiso 1 1 calc R U . . .
C27 C 0.35258(14) 0.6536(2) 0.17791(17) 0.0230(5) Uani 1 1 d . . . . .
N28 N 0.31230(12) 0.47271(19) 0.00537(15) 0.0239(5) Uani 1 1 d . . . . .
N29 N 0.24451(11) 0.50843(19) -0.01308(14) 0.0220(5) Uani 1 1 d . . . . .
C30 C 0.21563(14) 0.4530(2) -0.08231(17) 0.0254(6) Uani 1 1 d . . . . .
H30 H 0.168701 0.460347 -0.110138 0.030 Uiso 1 1 calc R U . . .
C31 C 0.26346(16) 0.3824(2) -0.10887(19) 0.0306(6) Uani 1 1 d . . . . .
H31 H 0.255266 0.334270 -0.156571 0.037 Uiso 1 1 calc R U . . .
C32 C 0.32459(16) 0.3967(2) -0.05221(19) 0.0289(6) Uani 1 1 d . . . . .
H32 H 0.367203 0.360472 -0.053096 0.035 Uiso 1 1 calc R U . . .
N33 N 0.30770(12) 0.7299(2) 0.20457(15) 0.0255(5) Uani 1 1 d . . . . .
N34 N 0.24006(12) 0.7303(2) 0.16009(15) 0.0246(5) Uani 1 1 d . . . . .
C35 C 0.20936(16) 0.8110(2) 0.19314(19) 0.0297(6) Uani 1 1 d . . . . .
H35 H 0.162216 0.831173 0.175136 0.036 Uiso 1 1 calc R U . . .
C36 C 0.25569(18) 0.8632(3) 0.2585(2) 0.0358(7) Uani 1 1 d . . . . .
H36 H 0.245997 0.923733 0.291802 0.043 Uiso 1 1 calc R U . . .
C37 C 0.31739(17) 0.8101(3) 0.26484(19) 0.0315(7) Uani 1 1 d . . . . .
H37 H 0.359038 0.826003 0.303784 0.038 Uiso 1 1 calc R U . . .
S38 S 0.54017(4) 0.51043(8) 0.22313(5) 0.0428(2) Uani 1 1 d . . . . .
C39 C 0.57030(16) 0.5996(3) 0.3143(2) 0.0388(8) Uani 1 1 d . . . . .
H39 H 0.531960 0.610503 0.346944 0.047 Uiso 1 1 calc R U . . .
C40 C 0.5927(2) 0.7098(4) 0.2855(4) 0.0695(13) Uani 1 1 d . . . . .
H40A H 0.607839 0.756457 0.335566 0.104 Uiso 1 1 calc R U . . .
H40B H 0.553705 0.744425 0.247455 0.104 Uiso 1 1 calc R U . . .
H40C H 0.631092 0.699660 0.254760 0.104 Uiso 1 1 calc R U . . .
C41 C 0.62965(18) 0.5369(4) 0.3707(3) 0.0573(11) Uani 1 1 d . . . . .
H41A H 0.666938 0.524552 0.338594 0.086 Uiso 1 1 calc R U . . .
H41B H 0.612470 0.466432 0.387328 0.086 Uiso 1 1 calc R U . . .
H41C H 0.647406 0.579886 0.422161 0.086 Uiso 1 1 calc R U . . .
B42A B 0.4528(5) 0.7712(10) 0.4746(7) 0.026(5) Uiso 0.5 1 d D . P A 1
F43A F 0.5241(2) 0.7805(4) 0.4886(3) 0.0545(11) Uiso 0.5 1 d D . P A 1
F44A F 0.4074(3) 0.8608(4) 0.4469(3) 0.0412(13) Uiso 0.5 1 d D . P A 1
F45A F 0.4280(3) 0.7397(4) 0.5476(3) 0.0396(13) Uiso 0.5 1 d D . P A 1
F46A F 0.4344(2) 0.6892(3) 0.4133(3) 0.0424(10) Uiso 0.5 1 d D . P A 1
B42B B 0.4528(7) 0.7811(11) 0.4767(8) 0.040(7) Uiso 0.5 1 d D . P B 2
F43B F 0.5159(2) 0.8163(3) 0.5222(3) 0.0412(9) Uiso 0.5 1 d D . P B 2
F44B F 0.4251(3) 0.8748(4) 0.4412(3) 0.0430(14) Uiso 0.5 1 d D . P B 2
F45B F 0.4212(4) 0.7180(6) 0.5303(4) 0.065(2) Uiso 0.5 1 d D . P B 2
F46B F 0.4635(3) 0.7167(5) 0.4089(3) 0.0654(14) Uiso 0.5 1 d D . P B 2
B47A B 0.0614(4) 0.9787(7) 0.2269(4) 0.0242(17) Uiso 0.5 1 d D . P C 1
F48A F 0.12745(18) 1.0275(3) 0.2258(2) 0.0292(8) Uiso 0.5 1 d D . P C 1
F49A F 0.0072(3) 1.0541(5) 0.1983(4) 0.0437(16) Uiso 0.5 1 d D . P C 1
F50A F 0.0589(3) 0.9396(5) 0.3068(3) 0.0387(17) Uiso 0.5 1 d D . P C 1
F51A F 0.0523(2) 0.8925(4) 0.1731(3) 0.0387(9) Uiso 0.5 1 d D . P C 1
B47B B 0.0665(4) 1.0114(7) 0.2289(5) 0.0281(19) Uiso 0.5 1 d D . P D 2
F48B F 0.1254(3) 1.0709(5) 0.2400(3) 0.0571(13) Uiso 0.5 1 d D . P D 2
F49B F 0.0107(3) 1.0783(5) 0.2095(4) 0.0477(17) Uiso 0.5 1 d D . P D 2
F50B F 0.0637(3) 0.9632(5) 0.3099(3) 0.0348(16) Uiso 0.5 1 d D . P D 2
F51B F 0.0661(3) 0.9337(5) 0.1636(3) 0.0569(13) Uiso 0.5 1 d D . P D 2
C52 C 0.5620(2) 0.5614(5) 0.5868(4) 0.0808(16) Uani 1 1 d . . . . .
H52A H 0.561726 0.481686 0.580040 0.121 Uiso 1 1 calc R U . . .
H52B H 0.539969 0.595357 0.532715 0.121 Uiso 1 1 calc R U . . .
H52C H 0.536315 0.581184 0.631828 0.121 Uiso 1 1 calc R U . . .
C53 C 0.6319(2) 0.5991(3) 0.6098(2) 0.0498(10) Uani 1 1 d . . . . .
N54 N 0.6877(2) 0.6274(3) 0.6259(3) 0.0770(13) 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 N2 1.899(2) . ?
Fe1 N9 1.988(2) . ?
Fe1 N14 1.972(2) . ?
Fe1 N22 1.901(2) . ?
Fe1 N29 1.972(2) . ?
Fe1 N34 1.968(2) . ?
N2 C3 1.336(4) . ?
N2 C7 1.348(4) . ?
C3 C4 1.379(4) . ?
C3 N8 1.402(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(4) . ?
C5 C6 1.405(4) . ?
C5 S18 1.747(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.364(4) . ?
C7 N13 1.403(4) . ?
N8 N9 1.382(3) . ?
N8 C12 1.364(4) . ?
N9 C10 1.319(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(4) . ?
C12 H12 0.9500 . ?
N13 N14 1.369(3) . ?
N13 C17 1.360(4) . ?
N14 C15 1.327(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.361(4) . ?
C17 H17 0.9500 . ?
S18 C19 1.815(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.513(5) . ?
C19 C21 1.525(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.337(3) . ?
N22 C27 1.331(4) . ?
C23 C24 1.377(4) . ?
C23 N28 1.396(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(4) . ?
C25 C26 1.401(4) . ?
C25 S38 1.749(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(4) . ?
C27 N33 1.403(4) . ?
N28 N29 1.381(3) . ?
N28 C32 1.357(4) . ?
N29 C30 1.327(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(4) . ?
C32 H32 0.9500 . ?
N33 N34 1.385(3) . ?
N33 C37 1.360(4) . ?
N34 C35 1.317(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.363(5) . ?
C37 H37 0.9500 . ?
S38 C39 1.823(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.515(6) . ?
C39 C41 1.537(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.382(11) . ?
B42A F44A 1.430(12) . ?
B42A F45A 1.394(11) . ?
B42A F46A 1.398(12) . ?
B42B F43B 1.383(13) . ?
B42B F44B 1.346(13) . ?
B42B F45B 1.380(13) . ?
B42B F46B 1.382(13) . ?
B47A F48A 1.431(8) . ?
B47A F49A 1.419(8) . ?
B47A F50A 1.367(8) . ?
B47A F51A 1.348(9) . ?
B47B F48B 1.351(9) . ?
B47B F49B 1.357(9) . ?
B47B F50B 1.427(9) . ?
B47B F51B 1.407(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.432(6) . ?
C53 N54 1.133(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 79.49(9) . . ?
N2 Fe1 N14 79.95(10) . . ?
N2 Fe1 N22 174.30(10) . . ?
N2 Fe1 N29 103.75(9) . . ?
N2 Fe1 N34 96.64(10) . . ?
N14 Fe1 N9 159.43(9) . . ?
N22 Fe1 N9 105.05(9) . . ?
N22 Fe1 N14 95.51(10) . . ?
N22 Fe1 N29 79.74(9) . . ?
N22 Fe1 N34 80.00(9) . . ?
N29 Fe1 N9 91.94(10) . . ?
N29 Fe1 N14 92.45(10) . . ?
N34 Fe1 N9 90.92(10) . . ?
N34 Fe1 N14 91.93(10) . . ?
N34 Fe1 N29 159.59(9) . . ?
C3 N2 Fe1 121.10(19) . . ?
C3 N2 C7 118.5(2) . . ?
C7 N2 Fe1 119.70(18) . . ?
N2 C3 C4 123.8(3) . . ?
N2 C3 N8 110.0(2) . . ?
C4 C3 N8 126.2(3) . . ?
C3 C4 H4 121.7 . . ?
C3 C4 C5 116.6(3) . . ?
C5 C4 H4 121.7 . . ?
C4 C5 S18 124.9(2) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 S18 114.9(2) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.8(3) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 123.0(3) . . ?
N2 C7 N13 110.3(2) . . ?
C6 C7 N13 126.7(3) . . ?
N9 N8 C3 116.8(2) . . ?
C12 N8 C3 132.2(2) . . ?
C12 N8 N9 110.7(2) . . ?
N8 N9 Fe1 112.22(17) . . ?
C10 N9 Fe1 142.5(2) . . ?
C10 N9 N8 105.3(2) . . ?
N9 C10 H10 124.4 . . ?
N9 C10 C11 111.2(3) . . ?
C11 C10 H10 124.4 . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 106.0(3) . . ?
C12 C11 H11 127.0 . . ?
N8 C12 H12 126.6 . . ?
C11 C12 N8 106.9(3) . . ?
C11 C12 H12 126.6 . . ?
N14 N13 C7 116.8(2) . . ?
C17 N13 C7 132.0(3) . . ?
C17 N13 N14 111.1(2) . . ?
N13 N14 Fe1 112.72(17) . . ?
C15 N14 Fe1 142.2(2) . . ?
C15 N14 N13 105.1(2) . . ?
N14 C15 H15 124.5 . . ?
N14 C15 C16 110.9(3) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.0 . . ?
C17 C16 C15 106.0(3) . . ?
C17 C16 H16 127.0 . . ?
N13 C17 C16 106.8(3) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.32(14) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 111.1(2) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 111.9(3) . . ?
C21 C19 S18 105.9(2) . . ?
C21 C19 H19 109.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.16(18) . . ?
C27 N22 Fe1 120.33(19) . . ?
C27 N22 C23 119.1(2) . . ?
N22 C23 C24 122.7(3) . . ?
N22 C23 N28 110.7(2) . . ?
C24 C23 N28 126.6(3) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.5(3) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 S38 115.5(2) . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 S38 124.2(2) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.8(3) . . ?
C27 C26 H26 121.6 . . ?
N22 C27 C26 123.6(3) . . ?
N22 C27 N33 110.5(2) . . ?
C26 C27 N33 125.9(3) . . ?
N29 N28 C23 116.4(2) . . ?
C32 N28 C23 132.5(2) . . ?
C32 N28 N29 111.1(2) . . ?
N28 N29 Fe1 112.70(16) . . ?
C30 N29 Fe1 142.1(2) . . ?
C30 N29 N28 105.2(2) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 111.0(2) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 126.9 . . ?
C32 C31 C30 106.2(3) . . ?
C32 C31 H31 126.9 . . ?
N28 C32 C31 106.6(3) . . ?
N28 C32 H32 126.7 . . ?
C31 C32 H32 126.7 . . ?
N34 N33 C27 116.5(2) . . ?
C37 N33 C27 132.8(2) . . ?
C37 N33 N34 110.6(2) . . ?
N33 N34 Fe1 112.42(17) . . ?
C35 N34 Fe1 142.0(2) . . ?
C35 N34 N33 105.5(2) . . ?
N34 C35 H35 124.6 . . ?
N34 C35 C36 110.8(3) . . ?
C36 C35 H35 124.6 . . ?
C35 C36 H36 126.7 . . ?
C37 C36 C35 106.5(3) . . ?
C37 C36 H36 126.7 . . ?
N33 C37 C36 106.6(3) . . ?
N33 C37 H37 126.7 . . ?
C36 C37 H37 126.7 . . ?
C25 S38 C39 105.96(15) . . ?
S38 C39 H39 109.1 . . ?
C40 C39 S38 111.1(3) . . ?
C40 C39 H39 109.1 . . ?
C40 C39 C41 112.8(3) . . ?
C41 C39 S38 105.4(3) . . ?
C41 C39 H39 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F43A B42A F44A 122.8(9) . . ?
F43A B42A F45A 113.0(8) . . ?
F43A B42A F46A 107.1(8) . . ?
F45A B42A F44A 100.0(7) . . ?
F45A B42A F46A 107.4(9) . . ?
F46A B42A F44A 105.6(7) . . ?
F44B B42B F43B 102.0(9) . . ?
F44B B42B F45B 122.7(11) . . ?
F44B B42B F46B 105.5(9) . . ?
F45B B42B F43B 108.3(9) . . ?
F45B B42B F46B 108.3(10) . . ?
F46B B42B F43B 109.5(10) . . ?
F49A B47A F48A 110.8(6) . . ?
F50A B47A F48A 110.3(5) . . ?
F50A B47A F49A 111.7(6) . . ?
F51A B47A F48A 109.3(5) . . ?
F51A B47A F49A 107.6(6) . . ?
F51A B47A F50A 107.0(6) . . ?
F48B B47B F49B 110.0(7) . . ?
F48B B47B F50B 106.4(6) . . ?
F48B B47B F51B 110.2(6) . . ?
F49B B47B F50B 106.8(6) . . ?
F49B B47B F51B 110.3(6) . . ?
F51B B47B F50B 113.0(7) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N54 C53 C52 177.9(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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 
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data_acn130a
_database_code_depnum_ccdc_archive 'CCDC 1976607'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.6277(2)
_cell_length_b                   12.2556(1)
_cell_length_c                   15.8045(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.662(1)
_cell_angle_gamma                90.00
_cell_volume                     3736.13(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7702
_cell_measurement_temperature    130(2)
_cell_measurement_theta_min      4.57
_cell_measurement_theta_max      73.55
_exptl_absorpt_coefficient_mu    4.992
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15077
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.75
_diffrn_reflns_theta_min         4.27
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6271
_reflns_number_total             7194
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7194
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0494P)²+3.8066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the two BF₄⁻ ions is disordered over two sites, whose occupancy
 ratio refined to 0.48:0.52. These were therefore modelled as equally 
 occupied, using the refined restraints B---F = 1.38(2) and F...F = 
 2.25(2) Å. All fully occupied non-H atoms were refined anisotropically, 
 and H atoms were placed in calculated positions and refined using a riding 
 model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38658 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38658 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.264285 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.264285 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5)
 F43B(0.5) F44B(0.5) F45B(0.5) F46B(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.224204(18) 0.62052(3) 0.06732(2) 0.01615(10) Uani 1 1 d . . .
N2 N 0.12671(10) 0.63999(17) 0.03728(13) 0.0190(4) Uani 1 1 d . . .
C3 C 0.09933(12) 0.7159(2) -0.01909(15) 0.0183(5) Uani 1 1 d . . .
C4 C 0.02983(12) 0.7430(2) -0.03550(16) 0.0202(5) Uani 1 1 d . . .
H4 H 0.0118 0.7965 -0.0772 0.024 Uiso 1 1 calc R . .
C5 C -0.01281(12) 0.6875(2) 0.01250(17) 0.0220(5) Uani 1 1 d . . .
C6 C 0.01549(13) 0.6072(2) 0.07250(16) 0.0224(5) Uani 1 1 d . . .
H6 H -0.0127 0.5684 0.1050 0.027 Uiso 1 1 calc R . .
C7 C 0.08485(13) 0.5872(2) 0.08239(15) 0.0196(5) Uani 1 1 d . . .
N8 N 0.15149(10) 0.76610(17) -0.05557(13) 0.0191(4) Uani 1 1 d . . .
N9 N 0.21916(10) 0.73758(17) -0.02033(13) 0.0187(4) Uani 1 1 d . . .
C10 C 0.25799(13) 0.8022(2) -0.05861(16) 0.0236(5) Uani 1 1 d . . .
H10 H 0.3072 0.8014 -0.0476 0.028 Uiso 1 1 calc R . .
C11 C 0.21708(14) 0.8723(2) -0.11781(19) 0.0289(6) Uani 1 1 d . . .
H11 H 0.2329 0.9262 -0.1528 0.035 Uiso 1 1 calc R . .
C12 C 0.14983(13) 0.8468(2) -0.11462(17) 0.0237(5) Uani 1 1 d . . .
H12 H 0.1096 0.8795 -0.1475 0.028 Uiso 1 1 calc R . .
N13 N 0.12312(11) 0.51324(17) 0.14047(13) 0.0214(4) Uani 1 1 d . . .
N14 N 0.19324(10) 0.51056(17) 0.14316(13) 0.0203(4) Uani 1 1 d . . .
C15 C 0.21673(13) 0.4329(2) 0.19883(16) 0.0252(5) Uani 1 1 d . . .
H15 H 0.2641 0.4122 0.2140 0.030 Uiso 1 1 calc R . .
C16 C 0.16263(15) 0.3848(2) 0.23264(18) 0.0308(6) Uani 1 1 d . . .
H16 H 0.1663 0.3278 0.2739 0.037 Uiso 1 1 calc R . .
C17 C 0.10353(14) 0.4373(2) 0.19382(17) 0.0270(6) Uani 1 1 d . . .
H17 H 0.0577 0.4233 0.2025 0.032 Uiso 1 1 calc R . .
S18 S -0.10190(3) 0.70822(5) 0.00328(5) 0.02680(15) Uani 1 1 d . . .
C19 C -0.11919(13) 0.8384(2) -0.05180(18) 0.0272(6) Uani 1 1 d . . .
H19 H -0.0992 0.8379 -0.1056 0.033 Uiso 1 1 calc R . .
C20 C -0.08808(16) 0.9319(3) 0.0054(2) 0.0388(7) Uani 1 1 d . . .
H20A H -0.0949 1.0004 -0.0272 0.058 Uiso 1 1 calc R . .
H20B H -0.0384 0.9191 0.0248 0.058 Uiso 1 1 calc R . .
H20C H -0.1109 0.9368 0.0554 0.058 Uiso 1 1 calc R . .
C21 C -0.19801(15) 0.8475(3) -0.0752(2) 0.0414(8) Uani 1 1 d . . .
H21A H -0.2177 0.8448 -0.0225 0.062 Uiso 1 1 calc R . .
H21B H -0.2163 0.7867 -0.1129 0.062 Uiso 1 1 calc R . .
H21C H -0.2106 0.9167 -0.1050 0.062 Uiso 1 1 calc R . .
N22 N 0.32025(10) 0.59845(17) 0.10870(12) 0.0181(4) Uani 1 1 d . . .
C23 C 0.35460(12) 0.5202(2) 0.07488(15) 0.0191(5) Uani 1 1 d . . .
C24 C 0.42227(13) 0.4927(2) 0.10817(16) 0.0216(5) Uani 1 1 d . . .
H24 H 0.4456 0.4373 0.0825 0.026 Uiso 1 1 calc R . .
C25 C 0.45541(13) 0.5492(2) 0.18110(16) 0.0234(5) Uani 1 1 d . . .
C26 C 0.42011(13) 0.6313(2) 0.21776(16) 0.0232(5) Uani 1 1 d . . .
H26 H 0.4417 0.6705 0.2674 0.028 Uiso 1 1 calc R . .
C27 C 0.35265(12) 0.6520(2) 0.17813(15) 0.0187(5) Uani 1 1 d . . .
N28 N 0.31169(10) 0.47237(17) 0.00400(13) 0.0195(4) Uani 1 1 d . . .
N29 N 0.24394(10) 0.50831(17) -0.01416(13) 0.0181(4) Uani 1 1 d . . .
C30 C 0.21484(12) 0.4537(2) -0.08370(15) 0.0202(5) Uani 1 1 d . . .
H30 H 0.1679 0.4617 -0.1116 0.024 Uiso 1 1 calc R . .
C31 C 0.26237(14) 0.3824(2) -0.11094(16) 0.0246(5) Uani 1 1 d . . .
H31 H 0.2539 0.3343 -0.1589 0.029 Uiso 1 1 calc R . .
C32 C 0.32375(14) 0.3963(2) -0.05411(16) 0.0236(5) Uani 1 1 d . . .
H32 H 0.3663 0.3599 -0.0552 0.028 Uiso 1 1 calc R . .
N33 N 0.30799(10) 0.72830(17) 0.20506(13) 0.0204(4) Uani 1 1 d . . .
N34 N 0.24034(10) 0.72918(17) 0.16042(13) 0.0199(4) Uani 1 1 d . . .
C35 C 0.20972(14) 0.8103(2) 0.19361(17) 0.0248(5) Uani 1 1 d . . .
H35 H 0.1626 0.8306 0.1755 0.030 Uiso 1 1 calc R . .
C36 C 0.25653(15) 0.8624(2) 0.25949(18) 0.0293(6) Uani 1 1 d . . .
H36 H 0.2471 0.9231 0.2930 0.035 Uiso 1 1 calc R . .
C37 C 0.31792(14) 0.8086(2) 0.26563(17) 0.0252(5) Uani 1 1 d . . .
H37 H 0.3597 0.8241 0.3047 0.030 Uiso 1 1 calc R . .
S38 S 0.53998(3) 0.50728(7) 0.22353(5) 0.03479(18) Uani 1 1 d . . .
C39 C 0.57040(14) 0.5967(3) 0.31492(18) 0.0318(6) Uani 1 1 d . . .
H39 H 0.5321 0.6076 0.3480 0.038 Uiso 1 1 calc R . .
C40 C 0.5925(2) 0.7069(3) 0.2854(3) 0.0546(10) Uani 1 1 d . . .
H40A H 0.6076 0.7538 0.3356 0.082 Uiso 1 1 calc R . .
H40B H 0.5532 0.7412 0.2473 0.082 Uiso 1 1 calc R . .
H40C H 0.6308 0.6970 0.2542 0.082 Uiso 1 1 calc R . .
C41 C 0.62981(16) 0.5353(3) 0.3713(2) 0.0458(8) Uani 1 1 d . . .
H41A H 0.6666 0.5214 0.3383 0.069 Uiso 1 1 calc R . .
H41B H 0.6126 0.4658 0.3896 0.069 Uiso 1 1 calc R . .
H41C H 0.6483 0.5794 0.4221 0.069 Uiso 1 1 calc R . .
B42A B 0.4531(6) 0.7713(10) 0.4766(7) 0.022(6) Uiso 0.50 1 d PD A 1
F43A F 0.5246(2) 0.7815(3) 0.4913(3) 0.0453(9) Uiso 0.50 1 d PD A 1
F44A F 0.4081(2) 0.8613(4) 0.4481(3) 0.0346(12) Uiso 0.50 1 d PD A 1
F45A F 0.4278(2) 0.7397(4) 0.5499(3) 0.0328(11) Uiso 0.50 1 d PD A 1
F46A F 0.4360(2) 0.6896(3) 0.4145(2) 0.0332(8) Uiso 0.50 1 d PD A 1
B42B B 0.4530(7) 0.7801(10) 0.4782(8) 0.033(7) Uiso 0.50 1 d PD B 2
F43B F 0.51630(17) 0.8153(3) 0.5235(2) 0.0318(7) Uiso 0.50 1 d PD B 2
F44B F 0.4245(2) 0.8733(3) 0.4419(3) 0.0320(11) Uiso 0.50 1 d PD B 2
F45B F 0.4210(3) 0.7191(5) 0.5330(4) 0.0525(17) Uiso 0.50 1 d PD B 2
F46B F 0.4635(3) 0.7149(4) 0.4103(3) 0.0530(11) Uiso 0.50 1 d PD B 2
B47 B 0.06359(16) 0.9892(3) 0.2262(2) 0.0339(8) Uani 1 1 d . . .
F48 F 0.12704(9) 1.0377(2) 0.22850(12) 0.0550(6) Uani 1 1 d . . .
F49 F 0.00939(9) 1.06327(16) 0.20186(13) 0.0452(5) Uani 1 1 d . . .
F50 F 0.06099(8) 0.94949(15) 0.30850(10) 0.0351(4) Uani 1 1 d . . .
F51 F 0.05606(11) 0.9029(2) 0.16862(13) 0.0633(7) Uani 1 1 d . . .
C52 C 0.5612(2) 0.5618(4) 0.5857(3) 0.0630(11) Uani 1 1 d . . .
H52A H 0.5615 0.4822 0.5802 0.094 Uiso 1 1 calc R . .
H52B H 0.5397 0.5943 0.5306 0.094 Uiso 1 1 calc R . .
H52C H 0.5348 0.5824 0.6302 0.094 Uiso 1 1 calc R . .
C53 C 0.63174(18) 0.6011(3) 0.6098(2) 0.0393(7) Uani 1 1 d . . .
N54 N 0.68730(18) 0.6304(3) 0.6271(2) 0.0632(10) 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 N2 1.900(2) . ?
Fe1 N9 1.984(2) . ?
Fe1 N14 1.973(2) . ?
Fe1 N22 1.897(2) . ?
Fe1 N29 1.971(2) . ?
Fe1 N34 1.966(2) . ?
N2 C3 1.331(3) . ?
N2 C7 1.348(3) . ?
C3 C4 1.381(3) . ?
C3 N8 1.406(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(4) . ?
C5 C6 1.407(4) . ?
C5 S18 1.746(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.364(3) . ?
C7 N13 1.405(3) . ?
N8 N9 1.387(3) . ?
N8 C12 1.357(3) . ?
N9 C10 1.321(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(4) . ?
C12 H12 0.9500 . ?
N13 N14 1.370(3) . ?
N13 C17 1.358(3) . ?
N14 C15 1.320(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(4) . ?
C17 H17 0.9500 . ?
S18 C19 1.819(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.516(4) . ?
C19 C21 1.527(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.339(3) . ?
N22 C27 1.335(3) . ?
C23 C24 1.377(3) . ?
C23 N28 1.399(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(4) . ?
C25 C26 1.406(4) . ?
C25 S38 1.749(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(3) . ?
C27 N33 1.400(3) . ?
N28 N29 1.380(3) . ?
N28 C32 1.360(3) . ?
N29 C30 1.323(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.403(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(4) . ?
C32 H32 0.9500 . ?
N33 N34 1.384(3) . ?
N33 C37 1.362(3) . ?
N34 C35 1.319(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.408(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.361(4) . ?
C37 H37 0.9500 . ?
S38 C39 1.824(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.518(5) . ?
C39 C41 1.528(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.385(11) . ?
B42A F44A 1.432(12) . ?
B42A F45A 1.398(11) . ?
B42A F46A 1.400(12) . ?
B42B F43B 1.384(13) . ?
B42B F44B 1.351(13) . ?
B42B F45B 1.380(13) . ?
B42B F46B 1.382(13) . ?
B47 F48 1.375(4) . ?
B47 F49 1.397(4) . ?
B47 F50 1.398(4) . ?
B47 F51 1.385(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.448(5) . ?
C53 N54 1.133(5) . ?

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
N2 Fe1 N9 79.44(8) . . ?
N2 Fe1 N14 80.12(9) . . ?
N2 Fe1 N29 103.59(8) . . ?
N2 Fe1 N34 96.73(9) . . ?
N14 Fe1 N9 159.56(8) . . ?
N22 Fe1 N2 174.28(9) . . ?
N22 Fe1 N9 105.18(8) . . ?
N22 Fe1 N14 95.24(8) . . ?
N22 Fe1 N29 79.80(8) . . ?
N22 Fe1 N34 80.00(8) . . ?
N29 Fe1 N9 92.23(8) . . ?
N29 Fe1 N14 92.30(9) . . ?
N34 Fe1 N9 90.75(9) . . ?
N34 Fe1 N14 91.89(9) . . ?
N34 Fe1 N29 159.66(8) . . ?
C3 N2 Fe1 121.23(17) . . ?
C3 N2 C7 118.6(2) . . ?
C7 N2 Fe1 119.45(16) . . ?
N2 C3 C4 123.8(2) . . ?
N2 C3 N8 110.2(2) . . ?
C4 C3 N8 125.9(2) . . ?
C3 C4 H4 121.7 . . ?
C3 C4 C5 116.6(2) . . ?
C5 C4 H4 121.7 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 S18 124.87(19) . . ?
C6 C5 S18 114.99(19) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.7(2) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C6 123.1(2) . . ?
N2 C7 N13 110.5(2) . . ?
C6 C7 N13 126.4(2) . . ?
N9 N8 C3 116.16(19) . . ?
C12 N8 C3 132.4(2) . . ?
C12 N8 N9 111.1(2) . . ?
N8 N9 Fe1 112.53(15) . . ?
C10 N9 Fe1 142.64(17) . . ?
C10 N9 N8 104.8(2) . . ?
N9 C10 H10 124.3 . . ?
N9 C10 C11 111.3(2) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.1 . . ?
C12 C11 C10 105.8(2) . . ?
C12 C11 H11 127.1 . . ?
N8 C12 C11 107.0(2) . . ?
N8 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 116.6(2) . . ?
C17 N13 C7 132.0(2) . . ?
C17 N13 N14 111.3(2) . . ?
N13 N14 Fe1 112.68(15) . . ?
C15 N14 Fe1 142.07(18) . . ?
C15 N14 N13 105.2(2) . . ?
N14 C15 H15 124.4 . . ?
N14 C15 C16 111.1(2) . . ?
C16 C15 H15 124.4 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.7(2) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 106.6(2) . . ?
N13 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C5 S18 C19 105.25(12) . . ?
S18 C19 H19 109.5 . . ?
C20 C19 S18 111.0(2) . . ?
C20 C19 H19 109.5 . . ?
C20 C19 C21 111.6(2) . . ?
C21 C19 S18 105.7(2) . . ?
C21 C19 H19 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.40(16) . . ?
C27 N22 Fe1 120.35(16) . . ?
C27 N22 C23 118.8(2) . . ?
N22 C23 C24 123.0(2) . . ?
N22 C23 N28 110.3(2) . . ?
C24 C23 N28 126.8(2) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.5(2) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 S38 115.7(2) . . ?
C26 C25 S38 123.90(19) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.7(2) . . ?
C27 C26 H26 121.6 . . ?
N22 C27 C26 123.6(2) . . ?
N22 C27 N33 110.4(2) . . ?
C26 C27 N33 125.9(2) . . ?
N29 N28 C23 116.5(2) . . ?
C32 N28 C23 132.3(2) . . ?
C32 N28 N29 111.09(19) . . ?
N28 N29 Fe1 112.66(14) . . ?
C30 N29 Fe1 142.10(17) . . ?
C30 N29 N28 105.2(2) . . ?
N29 C30 H30 124.4 . . ?
N29 C30 C31 111.2(2) . . ?
C31 C30 H30 124.4 . . ?
C30 C31 H31 127.0 . . ?
C32 C31 C30 105.9(2) . . ?
C32 C31 H31 127.0 . . ?
N28 C32 C31 106.6(2) . . ?
N28 C32 H32 126.7 . . ?
C31 C32 H32 126.7 . . ?
N34 N33 C27 116.47(19) . . ?
C37 N33 C27 132.8(2) . . ?
C37 N33 N34 110.6(2) . . ?
N33 N34 Fe1 112.50(15) . . ?
C35 N34 Fe1 141.77(18) . . ?
C35 N34 N33 105.5(2) . . ?
N34 C35 H35 124.7 . . ?
N34 C35 C36 110.7(2) . . ?
C36 C35 H35 124.7 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.3(2) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 H37 126.6 . . ?
C36 C37 N33 106.9(2) . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39 105.99(13) . . ?
S38 C39 H39 109.1 . . ?
C40 C39 S38 111.2(2) . . ?
C40 C39 H39 109.1 . . ?
C40 C39 C41 112.8(3) . . ?
C41 C39 S38 105.6(2) . . ?
C41 C39 H39 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F43A B42A F44A 122.0(9) . . ?
F43A B42A F45A 113.1(8) . . ?
F43A B42A F46A 106.6(8) . . ?
F45A B42A F44A 100.4(7) . . ?
F45A B42A F46A 107.9(8) . . ?
F46A B42A F44A 106.0(7) . . ?
F44B B42B F43B 102.5(9) . . ?
F44B B42B F45B 121.6(10) . . ?
F44B B42B F46B 105.6(9) . . ?
F45B B42B F43B 108.3(9) . . ?
F45B B42B F46B 108.9(9) . . ?
F46B B42B F43B 109.4(9) . . ?
F48 B47 F49 111.5(3) . . ?
F48 B47 F50 108.4(2) . . ?
F48 B47 F51 109.5(3) . . ?
F49 B47 F50 109.0(2) . . ?
F51 B47 F49 109.4(2) . . ?
F51 B47 F50 109.1(3) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N54 C53 C52 178.5(5) . . ?

####################################################################### 
# 
# 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_acn230
_database_code_depnum_ccdc_archive 'CCDC 1976611'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1794(3)
_cell_length_b                   12.0018(2)
_cell_length_c                   15.9842(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.917(1)
_cell_angle_gamma                90.00
_cell_volume                     3813.36(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6200
_cell_measurement_temperature    230(2)
_cell_measurement_theta_min      4.28
_cell_measurement_theta_max      73.64
_exptl_absorpt_coefficient_mu    4.891
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15419
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.84
_diffrn_reflns_theta_min         4.30
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5801
_reflns_number_total             7355
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7355
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0863P)²+5.2207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1782
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 two equally occupied orientations, which were modelled using the fixed 
 restraints C---S = 1.82(2), C---C = 1.52(2), 1,3-C---C---C = 2.48(2) and 
 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions are also disordered over 
 two sites, one of which was modelled using a common, fully occupied B atom. 
 The refined restraints B---F = 1.38(2) and F...F = 2.25(2) Å were applied 
 to those residues. Finally, the acetonitrile molecule is also disordered 
 and was refined with three sites with occupancies of 0.40, 0.40 and 0.20. 
 These were modelled with the fixed restraints C---C = 1.48(2), C---N = 
 1.15(2) and 1,3-C...N = 2.63(2) Å. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms 
 were placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.37908 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.37908 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.252038 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.252038 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.37908 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.37908 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.252038 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.252038 with sigma of 0.02
 C52A-C53A = C52B-C53B = C52C-C53C
 1.48 with sigma of 0.02
 C53A-N54A = C53B-N54B = C53C-N54C
 1.15 with sigma of 0.02
 C52A-N54A = C52B-N54B = C52C-N54C
 2.63 with sigma of 0.02
 S38-C39A = S38-C39B
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B
 2.83 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C39B(0.5) H39B(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 F43A(0.58) F44A(0.58) F45A(0.58) F46A(0.58) F43B(0.42) F44B(0.42) F45B(0.42)
 F46B(0.42) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5) F51A(0.5) B47B(0.5)
 F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) C52A(0.4) H52A(0.4) H52B(0.4)
 H52C(0.4) C53A(0.4) N54A(0.4) C52B(0.4) H52D(0.4) H52E(0.4) H52F(0.4)
 C53B(0.4) N54B(0.4) C52C(0.2) H52G(0.2) H52H(0.2) H52I(0.2) C53C(0.2) N54C(0.2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C52C(H52G,H52H,H52I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22191(3) 0.60656(5) 0.05635(4) 0.03450(18) Uani 1 1 d . . .
N2 N 0.11568(14) 0.6302(3) 0.0322(2) 0.0330(6) Uani 1 1 d . . .
C3 C 0.08792(17) 0.7072(3) -0.0225(2) 0.0323(7) Uani 1 1 d . . .
C4 C 0.02102(18) 0.7389(3) -0.0321(2) 0.0369(8) Uani 1 1 d . . .
H4 H 0.0029 0.7927 -0.0723 0.044 Uiso 1 1 calc R . .
C5 C -0.01823(18) 0.6878(3) 0.0203(3) 0.0375(8) Uani 1 1 d . . .
C6 C 0.01024(19) 0.6062(3) 0.0783(3) 0.0404(9) Uani 1 1 d . . .
H6 H -0.0155 0.5700 0.1139 0.048 Uiso 1 1 calc R . .
C7 C 0.07664(18) 0.5810(3) 0.0813(2) 0.0353(8) Uani 1 1 d . . .
N8 N 0.13403(14) 0.7558(3) -0.0682(2) 0.0339(7) Uani 1 1 d . . .
N9 N 0.20095(15) 0.7330(3) -0.0421(2) 0.0380(7) Uani 1 1 d . . .
C10 C 0.2325(2) 0.7957(4) -0.0908(3) 0.0475(10) Uani 1 1 d . . .
H10 H 0.2795 0.7980 -0.0872 0.057 Uiso 1 1 calc R . .
C11 C 0.1871(2) 0.8583(4) -0.1482(3) 0.0520(11) Uani 1 1 d . . .
H11 H 0.1974 0.9090 -0.1889 0.062 Uiso 1 1 calc R . .
C12 C 0.1249(2) 0.8306(4) -0.1327(3) 0.0422(9) Uani 1 1 d . . .
H12 H 0.0836 0.8581 -0.1614 0.051 Uiso 1 1 calc R . .
N13 N 0.11122(16) 0.5006(3) 0.1365(2) 0.0381(7) Uani 1 1 d . . .
N14 N 0.17911(16) 0.4882(3) 0.1383(2) 0.0407(7) Uani 1 1 d . . .
C15 C 0.1963(2) 0.4037(4) 0.1903(3) 0.0509(11) Uani 1 1 d . . .
H15 H 0.2403 0.3756 0.2041 0.061 Uiso 1 1 calc R . .
C16 C 0.1412(3) 0.3610(4) 0.2225(3) 0.0582(12) Uani 1 1 d . . .
H16 H 0.1411 0.3014 0.2606 0.070 Uiso 1 1 calc R . .
C17 C 0.0878(2) 0.4248(4) 0.1867(3) 0.0480(10) Uani 1 1 d . . .
H17 H 0.0431 0.4174 0.1954 0.058 Uiso 1 1 calc R . .
S18 S -0.10331(5) 0.71390(10) 0.01921(8) 0.0501(3) Uani 1 1 d . . .
C19 C -0.1202(2) 0.8466(4) -0.0350(3) 0.0483(10) Uani 1 1 d . . .
H19 H -0.1041 0.8436 -0.0900 0.058 Uiso 1 1 calc R . .
C20 C -0.0860(3) 0.9406(5) 0.0169(4) 0.0673(14) Uani 1 1 d . . .
H20A H -0.0947 1.0097 -0.0145 0.101 Uiso 1 1 calc R . .
H20B H -0.0380 0.9270 0.0290 0.101 Uiso 1 1 calc R . .
H20C H -0.1032 0.9460 0.0698 0.101 Uiso 1 1 calc R . .
C21 C -0.1966(2) 0.8593(5) -0.0514(4) 0.0764(17) Uani 1 1 d . . .
H21A H -0.2125 0.8653 0.0023 0.115 Uiso 1 1 calc R . .
H21B H -0.2169 0.7948 -0.0822 0.115 Uiso 1 1 calc R . .
H21C H -0.2090 0.9260 -0.0848 0.115 Uiso 1 1 calc R . .
N22 N 0.32511(14) 0.5831(2) 0.10819(19) 0.0305(6) Uani 1 1 d . . .
C23 C 0.36167(17) 0.5060(3) 0.0770(2) 0.0313(7) Uani 1 1 d . . .
C24 C 0.42745(18) 0.4837(3) 0.1099(2) 0.0373(8) Uani 1 1 d . . .
H24 H 0.4516 0.4288 0.0860 0.045 Uiso 1 1 calc R . .
C25 C 0.45749(18) 0.5456(3) 0.1807(2) 0.0384(8) Uani 1 1 d D A .
C26 C 0.42045(19) 0.6277(3) 0.2135(2) 0.0380(8) Uani 1 1 d . . .
H26 H 0.4394 0.6709 0.2606 0.046 Uiso 1 1 calc R . .
C27 C 0.35466(17) 0.6427(3) 0.1739(2) 0.0308(7) Uani 1 1 d . . .
N28 N 0.32513(14) 0.4504(3) 0.00598(19) 0.0336(7) Uani 1 1 d . . .
N29 N 0.25939(14) 0.4799(3) -0.0211(2) 0.0348(7) Uani 1 1 d . . .
C30 C 0.2387(2) 0.4184(4) -0.0888(3) 0.0418(9) Uani 1 1 d . . .
H30 H 0.1951 0.4212 -0.1211 0.050 Uiso 1 1 calc R . .
C31 C 0.2898(2) 0.3485(4) -0.1062(3) 0.0521(11) Uani 1 1 d . . .
H31 H 0.2873 0.2963 -0.1505 0.062 Uiso 1 1 calc R . .
C32 C 0.3445(2) 0.3719(4) -0.0453(3) 0.0482(10) Uani 1 1 d . . .
H32 H 0.3874 0.3395 -0.0401 0.058 Uiso 1 1 calc R . .
N33 N 0.31196(15) 0.7244(3) 0.1989(2) 0.0355(7) Uani 1 1 d . . .
N34 N 0.24772(16) 0.7315(3) 0.1551(2) 0.0392(7) Uani 1 1 d . . .
C35 C 0.2213(2) 0.8181(4) 0.1885(3) 0.0475(10) Uani 1 1 d . . .
H35 H 0.1769 0.8433 0.1712 0.057 Uiso 1 1 calc R . .
C36 C 0.2672(2) 0.8672(4) 0.2523(3) 0.0513(11) Uani 1 1 d . . .
H36 H 0.2601 0.9298 0.2849 0.062 Uiso 1 1 calc R . .
C37 C 0.3245(2) 0.8065(4) 0.2581(3) 0.0446(9) Uani 1 1 d . . .
H37 H 0.3650 0.8189 0.2958 0.053 Uiso 1 1 calc R . .
S38 S 0.54022(5) 0.50974(11) 0.22267(8) 0.0590(3) Uani 1 1 d D . .
C39A C 0.5657(4) 0.5963(8) 0.3157(6) 0.041(2) Uiso 0.50 1 d PD A 1
H39A H 0.5282 0.6038 0.3478 0.049 Uiso 0.50 1 calc PR A 1
C40A C 0.5855(6) 0.7104(9) 0.2861(8) 0.067(3) Uiso 0.50 1 d PD A 1
H40A H 0.5467 0.7450 0.2516 0.100 Uiso 0.50 1 calc PR A 1
H40B H 0.6211 0.7020 0.2529 0.100 Uiso 0.50 1 calc PR A 1
H40C H 0.6012 0.7569 0.3352 0.100 Uiso 0.50 1 calc PR A 1
C41A C 0.6257(5) 0.5404(9) 0.3707(6) 0.053(2) Uiso 0.50 1 d PD A 1
H41A H 0.6121 0.4686 0.3899 0.080 Uiso 0.50 1 calc PR A 1
H41B H 0.6418 0.5870 0.4195 0.080 Uiso 0.50 1 calc PR A 1
H41C H 0.6614 0.5300 0.3378 0.080 Uiso 0.50 1 calc PR A 1
C39B C 0.5688(5) 0.6250(8) 0.2967(6) 0.045(2) Uiso 0.50 1 d PD A 2
H39B H 0.5358 0.6356 0.3352 0.054 Uiso 0.50 1 calc PR A 2
C40B C 0.5767(6) 0.7321(9) 0.2520(8) 0.069(3) Uiso 0.50 1 d PD A 2
H40D H 0.5337 0.7540 0.2192 0.104 Uiso 0.50 1 calc PR A 2
H40E H 0.6091 0.7224 0.2142 0.104 Uiso 0.50 1 calc PR A 2
H40F H 0.5924 0.7894 0.2934 0.104 Uiso 0.50 1 calc PR A 2
C41B C 0.6337(6) 0.5809(10) 0.3475(8) 0.071(3) Uiso 0.50 1 d PD A 2
H41D H 0.6252 0.5103 0.3732 0.106 Uiso 0.50 1 calc PR A 2
H41E H 0.6511 0.6340 0.3916 0.106 Uiso 0.50 1 calc PR A 2
H41F H 0.6663 0.5703 0.3102 0.106 Uiso 0.50 1 calc PR A 2
B42 B 0.4398(2) 0.7674(4) 0.4738(3) 0.0486(12) Uani 1 1 d D . .
F43A F 0.4951(2) 0.8151(4) 0.5260(3) 0.0586(12) Uiso 0.58 1 d PD B 1
F44A F 0.3871(3) 0.8393(5) 0.4524(4) 0.0646(15) Uiso 0.58 1 d PD B 1
F45A F 0.4155(6) 0.6856(9) 0.5210(7) 0.134(4) Uiso 0.58 1 d PD B 1
F46A F 0.4631(3) 0.7261(6) 0.4053(4) 0.0844(18) Uiso 0.58 1 d PD B 1
F43B F 0.5058(5) 0.7899(12) 0.4931(9) 0.145(5) Uiso 0.42 1 d PD B 2
F44B F 0.4078(4) 0.8672(6) 0.4404(5) 0.065(2) Uiso 0.42 1 d PD B 2
F45B F 0.4131(5) 0.7176(9) 0.5377(6) 0.084(3) Uiso 0.42 1 d PD B 2
F46B F 0.4345(5) 0.6845(7) 0.4105(5) 0.079(2) Uiso 0.42 1 d PD B 2
B47A B 0.0751(5) 0.9867(10) 0.2291(7) 0.046(4) Uiso 0.50 1 d PD C 1
F48A F 0.1384(3) 1.0344(6) 0.2246(4) 0.0568(17) Uiso 0.50 1 d PD C 1
F49A F 0.0205(3) 1.0592(6) 0.2057(4) 0.0624(19) Uiso 0.50 1 d PD C 1
F50A F 0.0706(4) 0.9406(6) 0.3042(4) 0.064(2) Uiso 0.50 1 d PD C 1
F51A F 0.0660(4) 0.8990(6) 0.1760(4) 0.070(2) Uiso 0.50 1 d PD C 1
B47B B 0.0802(5) 1.0144(10) 0.2309(6) 0.039(3) Uiso 0.50 1 d PD D 2
F48B F 0.1392(3) 1.0708(7) 0.2373(5) 0.068(2) Uiso 0.50 1 d PD D 2
F49B F 0.0314(4) 1.0932(6) 0.2149(5) 0.070(2) Uiso 0.50 1 d PD D 2
F50B F 0.0825(4) 0.9711(6) 0.3141(4) 0.0572(18) Uiso 0.50 1 d PD D 2
F51B F 0.0751(4) 0.9375(6) 0.1636(4) 0.073(2) Uiso 0.50 1 d PD D 2
C52A C 0.5575(9) 0.572(2) 0.5925(15) 0.087(8) Uiso 0.40 1 d PD E 1
H52A H 0.5554 0.6412 0.5606 0.131 Uiso 0.40 1 calc PR E 1
H52B H 0.5300 0.5786 0.6363 0.131 Uiso 0.40 1 calc PR E 1
H52C H 0.5409 0.5115 0.5545 0.131 Uiso 0.40 1 calc PR E 1
C53A C 0.6284(10) 0.549(2) 0.6323(16) 0.070(8) Uiso 0.40 1 d PD E 1
N54A N 0.6790(8) 0.5286(14) 0.6729(10) 0.080(4) Uiso 0.40 1 d PD E 1
C52B C 0.5652(8) 0.5555(18) 0.5747(16) 0.062(5) Uiso 0.40 1 d PD F 2
H52D H 0.5491 0.6316 0.5679 0.094 Uiso 0.40 1 calc PR F 2
H52E H 0.5395 0.5152 0.6109 0.094 Uiso 0.40 1 calc PR F 2
H52F H 0.5598 0.5196 0.5195 0.094 Uiso 0.40 1 calc PR F 2
C53B C 0.6369(8) 0.5555(18) 0.6137(12) 0.062(5) Uiso 0.40 1 d PD F 2
N54B N 0.6912(8) 0.5653(18) 0.6447(13) 0.107(6) Uiso 0.40 1 d PD F 2
C52C C 0.5794(18) 0.565(4) 0.5504(18) 0.084(13) Uiso 0.20 1 d PD G 3
H52G H 0.5516 0.6309 0.5366 0.127 Uiso 0.20 1 calc PR G 3
H52H H 0.5511 0.4996 0.5467 0.127 Uiso 0.20 1 calc PR G 3
H52I H 0.6105 0.5585 0.5107 0.127 Uiso 0.20 1 calc PR G 3
C53C C 0.6182(15) 0.576(3) 0.6390(18) 0.057(9) Uiso 0.20 1 d PD G 3
N54C N 0.6639(13) 0.582(3) 0.6931(15) 0.079(7) Uiso 0.20 1 d PD G 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 N2 2.131(3) . ?
Fe1 N9 2.175(3) . ?
Fe1 N14 2.206(4) . ?
Fe1 N22 2.123(3) . ?
Fe1 N29 2.176(3) . ?
Fe1 N34 2.174(3) . ?
N2 C3 1.328(5) . ?
N2 C7 1.341(5) . ?
C3 C4 1.385(5) . ?
C3 N8 1.405(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.390(5) . ?
C5 C6 1.402(6) . ?
C5 S18 1.743(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.366(5) . ?
C7 N13 1.408(5) . ?
N8 N9 1.370(4) . ?
N8 C12 1.356(5) . ?
N9 C10 1.322(5) . ?
C10 H10 0.9400 . ?
C10 C11 1.398(6) . ?
C11 H11 0.9400 . ?
C11 C12 1.362(6) . ?
C12 H12 0.9400 . ?
N13 N14 1.373(4) . ?
N13 C17 1.351(5) . ?
N14 C15 1.320(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.400(7) . ?
C16 H16 0.9400 . ?
C16 C17 1.365(7) . ?
C17 H17 0.9400 . ?
S18 C19 1.817(5) . ?
C19 H19 0.9900 . ?
C19 C20 1.497(7) . ?
C19 C21 1.526(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
N22 C23 1.333(5) . ?
N22 C27 1.325(5) . ?
C23 C24 1.368(5) . ?
C23 N28 1.410(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.401(5) . ?
C25 C26 1.392(6) . ?
C25 S38 1.743(4) . ?
C26 H26 0.9400 . ?
C26 C27 1.381(5) . ?
C27 N33 1.407(5) . ?
N28 N29 1.369(4) . ?
N28 C32 1.350(5) . ?
N29 C30 1.317(5) . ?
C30 H30 0.9400 . ?
C30 C31 1.394(6) . ?
C31 H31 0.9400 . ?
C31 C32 1.369(6) . ?
C32 H32 0.9400 . ?
N33 N34 1.366(4) . ?
N33 C37 1.360(5) . ?
N34 C35 1.322(5) . ?
C35 H35 0.9400 . ?
C35 C36 1.385(6) . ?
C36 H36 0.9400 . ?
C36 C37 1.355(6) . ?
C37 H37 0.9400 . ?
S38 C39A 1.814(8) . ?
S38 C39B 1.847(8) . ?
C39A H39A 0.9900 . ?
C39A C40A 1.524(12) . ?
C39A C41A 1.524(11) . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C40A H40C 0.9700 . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C41A H41C 0.9700 . ?
C39B H39B 0.9900 . ?
C39B C40B 1.492(13) . ?
C39B C41B 1.512(12) . ?
C40B H40D 0.9700 . ?
C40B H40E 0.9700 . ?
C40B H40F 0.9700 . ?
C41B H41D 0.9700 . ?
C41B H41E 0.9700 . ?
C41B H41F 0.9700 . ?
B42 F43A 1.396(7) . ?
B42 F44A 1.366(7) . ?
B42 F45A 1.379(10) . ?
B42 F46A 1.358(7) . ?
B42 F43B 1.342(11) . ?
B42 F44B 1.420(8) . ?
B42 F45B 1.371(9) . ?
B42 F46B 1.410(8) . ?
B47A F48A 1.412(12) . ?
B47A F49A 1.404(12) . ?
B47A F50A 1.339(12) . ?
B47A F51A 1.345(12) . ?
B47B F48B 1.357(12) . ?
B47B F49B 1.358(11) . ?
B47B F50B 1.421(11) . ?
B47B F51B 1.407(11) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
C52A H52C 0.9700 . ?
C52A C53A 1.488(15) . ?
C53A N54A 1.139(14) . ?
C52B H52D 0.9700 . ?
C52B H52E 0.9700 . ?
C52B H52F 0.9700 . ?
C52B C53B 1.473(14) . ?
C53B N54B 1.129(14) . ?
C52C H52G 0.9700 . ?
C52C H52H 0.9700 . ?
C52C H52I 0.9700 . ?
C52C C53C 1.501(17) . ?
C53C N54C 1.153(17) . ?

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
N2 Fe1 N9 73.26(12) . . ?
N2 Fe1 N14 73.06(12) . . ?
N2 Fe1 N29 115.29(11) . . ?
N2 Fe1 N34 98.49(12) . . ?
N9 Fe1 N14 146.25(11) . . ?
N9 Fe1 N29 96.84(12) . . ?
N22 Fe1 N2 167.66(12) . . ?
N22 Fe1 N9 115.49(12) . . ?
N22 Fe1 N14 98.10(12) . . ?
N22 Fe1 N29 73.48(11) . . ?
N22 Fe1 N34 73.26(11) . . ?
N29 Fe1 N14 95.60(13) . . ?
N34 Fe1 N9 92.12(13) . . ?
N34 Fe1 N14 94.72(13) . . ?
N34 Fe1 N29 146.22(11) . . ?
C3 N2 Fe1 120.6(2) . . ?
C3 N2 C7 117.9(3) . . ?
C7 N2 Fe1 120.6(2) . . ?
N2 C3 C4 123.8(3) . . ?
N2 C3 N8 112.9(3) . . ?
C4 C3 N8 123.3(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.2(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 S18 125.2(3) . . ?
C6 C5 S18 115.0(3) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.7(4) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 123.6(4) . . ?
N2 C7 N13 113.0(3) . . ?
C6 C7 N13 123.4(4) . . ?
N9 N8 C3 117.7(3) . . ?
C12 N8 C3 131.0(3) . . ?
C12 N8 N9 111.1(3) . . ?
N8 N9 Fe1 114.7(2) . . ?
C10 N9 Fe1 140.3(3) . . ?
C10 N9 N8 104.9(3) . . ?
N9 C10 H10 124.3 . . ?
N9 C10 C11 111.4(4) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.2 . . ?
C12 C11 C10 105.6(4) . . ?
C12 C11 H11 127.2 . . ?
N8 C12 C11 107.0(4) . . ?
N8 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 118.2(3) . . ?
C17 N13 C7 130.3(3) . . ?
C17 N13 N14 111.3(3) . . ?
N13 N14 Fe1 114.1(2) . . ?
C15 N14 Fe1 141.4(3) . . ?
C15 N14 N13 104.5(4) . . ?
N14 C15 H15 124.0 . . ?
N14 C15 C16 111.9(4) . . ?
C16 C15 H15 124.0 . . ?
C15 C16 H16 127.5 . . ?
C17 C16 C15 105.1(4) . . ?
C17 C16 H16 127.5 . . ?
N13 C17 C16 107.2(4) . . ?
N13 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C5 S18 C19 105.45(19) . . ?
S18 C19 H19 109.2 . . ?
C20 C19 S18 111.4(4) . . ?
C20 C19 H19 109.2 . . ?
C20 C19 C21 112.1(4) . . ?
C21 C19 S18 105.7(4) . . ?
C21 C19 H19 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.0(2) . . ?
C27 N22 Fe1 121.0(2) . . ?
C27 N22 C23 118.0(3) . . ?
N22 C23 C24 123.7(3) . . ?
N22 C23 N28 112.5(3) . . ?
C24 C23 N28 123.8(3) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.6(3) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 S38 115.6(3) . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 S38 124.8(3) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.2(3) . . ?
C27 C26 H26 121.4 . . ?
N22 C27 C26 123.9(3) . . ?
N22 C27 N33 112.8(3) . . ?
C26 C27 N33 123.3(3) . . ?
N29 N28 C23 118.4(3) . . ?
C32 N28 C23 130.7(3) . . ?
C32 N28 N29 110.8(3) . . ?
N28 N29 Fe1 114.4(2) . . ?
C30 N29 Fe1 140.0(3) . . ?
C30 N29 N28 105.5(3) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 111.1(4) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 127.2 . . ?
C32 C31 C30 105.6(4) . . ?
C32 C31 H31 127.2 . . ?
N28 C32 C31 107.0(4) . . ?
N28 C32 H32 126.5 . . ?
C31 C32 H32 126.5 . . ?
N34 N33 C27 118.1(3) . . ?
C37 N33 C27 130.8(3) . . ?
C37 N33 N34 110.9(3) . . ?
N33 N34 Fe1 114.6(2) . . ?
C35 N34 Fe1 140.6(3) . . ?
C35 N34 N33 104.8(3) . . ?
N34 C35 H35 124.3 . . ?
N34 C35 C36 111.5(4) . . ?
C36 C35 H35 124.3 . . ?
C35 C36 H36 127.0 . . ?
C37 C36 C35 106.1(4) . . ?
C37 C36 H36 127.0 . . ?
N33 C37 H37 126.6 . . ?
C36 C37 N33 106.7(4) . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39A 107.0(3) . . ?
C25 S38 C39B 103.6(3) . . ?
S38 C39A H39A 110.1 . . ?
C40A C39A S38 108.2(7) . . ?
C40A C39A H39A 110.1 . . ?
C41A C39A S38 107.8(6) . . ?
C41A C39A H39A 110.1 . . ?
C41A C39A C40A 110.5(8) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38 C39B H39B 109.0 . . ?
C40B C39B S38 112.7(7) . . ?
C40B C39B H39B 109.0 . . ?
C40B C39B C41B 113.9(9) . . ?
C41B C39B S38 103.2(7) . . ?
C41B C39B H39B 109.0 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F44A B42 F43A 113.5(5) . . ?
F44A B42 F45A 104.6(6) . . ?
F45A B42 F43A 106.7(6) . . ?
F46A B42 F43A 106.2(5) . . ?
F46A B42 F44A 113.0(5) . . ?
F46A B42 F45A 112.8(7) . . ?
F43B B42 F44B 106.5(8) . . ?
F43B B42 F45B 114.7(8) . . ?
F43B B42 F46B 104.9(8) . . ?
F45B B42 F44B 115.9(7) . . ?
F45B B42 F46B 103.7(7) . . ?
F46B B42 F44B 110.7(6) . . ?
F49A B47A F48A 114.3(9) . . ?
F50A B47A F48A 114.5(9) . . ?
F50A B47A F49A 108.9(8) . . ?
F50A B47A F51A 102.7(9) . . ?
F51A B47A F48A 108.2(9) . . ?
F51A B47A F49A 107.5(9) . . ?
F48B B47B F49B 105.3(9) . . ?
F48B B47B F50B 103.0(8) . . ?
F48B B47B F51B 109.4(8) . . ?
F49B B47B F50B 109.7(8) . . ?
F49B B47B F51B 110.9(8) . . ?
F51B B47B F50B 117.5(9) . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C53A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N54A C53A C52A 170(3) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B C52B H52D 109.5 . . ?
C53B C52B H52E 109.5 . . ?
C53B C52B H52F 109.5 . . ?
N54B C53B C52B 174(2) . . ?
C53C C52C H52G 109.5 . . ?
C53C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C53C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N54C C53C C52C 159(4) . . ?

####################################################################### 
# 
# 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_h2o150w
_database_code_depnum_ccdc_archive 'CCDC 1976616'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-06-23
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate hydrate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), H2 O'
_chemical_formula_sum            'C28 H32 B2 F8 Fe N10 O S2'
_chemical_formula_weight         818.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.7776(12)
_cell_length_b                   11.9368(7)
_cell_length_c                   15.4687(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.447(7)
_cell_angle_gamma                90.00
_cell_volume                     3566.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3738
_cell_measurement_temperature    150(2)
_cell_measurement_theta_min      4.57
_cell_measurement_theta_max      73.45
_exptl_absorpt_coefficient_mu    5.225
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13285
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.70
_diffrn_reflns_theta_min         4.35
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5472
_reflns_number_total             7009
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7009
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0908P)²+6.2947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1945
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the two BF₄⁻ ions is disordered over two sites, whose occupancy
 ratio refined to 0.53:0.47. These were therefore modelled as equally 
 occupied, using the refined restraints B---F = 1.39(2) and F...F = 
 2.27(2) Å. All fully occupied non-H atoms were refined anisotropically, 
 and C-bound H atoms were placed in calculated positions and refined using a 
 riding model. The water H atoms were located in the Fouier map, and refined 
 with the fixed restraints O---H = 0.90(2) and H...H = 1.47(2) Å, and with 
 Uiso constrained to 1.5xUeq{O}.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38733 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38733 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.26551 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.26551 with sigma of 0.02
 O52-H52A = O52-H52B
 0.9 with sigma of 0.02
 H52A-H52B
 1.47 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5)
 F43B(0.5) F44B(0.5) F45B(0.5) F46B(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.23173(3) 0.61335(6) 0.08095(5) 0.03183(19) Uani 1 1 d . . .
N2 N 0.13380(19) 0.6339(3) 0.0474(3) 0.0368(8) Uani 1 1 d . . .
C3 C 0.1065(2) 0.7115(4) -0.0111(3) 0.0320(8) Uani 1 1 d . . .
C4 C 0.0371(2) 0.7386(4) -0.0310(3) 0.0358(9) Uani 1 1 d . . .
H4 H 0.0189 0.7933 -0.0744 0.043 Uiso 1 1 calc R . .
C5 C -0.0048(2) 0.6810(4) 0.0162(3) 0.0385(10) Uani 1 1 d . . .
C6 C 0.0239(2) 0.6004(4) 0.0802(3) 0.0397(10) Uani 1 1 d . . .
H6 H -0.0040 0.5618 0.1133 0.048 Uiso 1 1 calc R . .
C7 C 0.0928(2) 0.5800(4) 0.0928(3) 0.0363(9) Uani 1 1 d . . .
N8 N 0.15854(18) 0.7620(3) -0.0469(2) 0.0340(8) Uani 1 1 d . . .
N9 N 0.22607(17) 0.7328(3) -0.0084(2) 0.0335(8) Uani 1 1 d . . .
C10 C 0.2649(2) 0.8006(4) -0.0446(3) 0.0402(10) Uani 1 1 d . . .
H10 H 0.3141 0.7999 -0.0312 0.048 Uiso 1 1 calc R . .
C11 C 0.2242(3) 0.8738(4) -0.1055(4) 0.0460(11) Uani 1 1 d . . .
H11 H 0.2401 0.9301 -0.1397 0.055 Uiso 1 1 calc R . .
C12 C 0.1570(2) 0.8473(4) -0.1054(3) 0.0408(10) Uani 1 1 d . . .
H12 H 0.1168 0.8821 -0.1396 0.049 Uiso 1 1 calc R . .
N13 N 0.13161(18) 0.5065(3) 0.1547(3) 0.0373(8) Uani 1 1 d . . .
N14 N 0.20172(19) 0.5026(3) 0.1608(3) 0.0362(8) Uani 1 1 d . . .
C15 C 0.2254(3) 0.4258(4) 0.2215(3) 0.0422(10) Uani 1 1 d . . .
H15 H 0.2728 0.4058 0.2406 0.051 Uiso 1 1 calc R . .
C16 C 0.1707(3) 0.3779(4) 0.2539(4) 0.0473(12) Uani 1 1 d . . .
H16 H 0.1739 0.3205 0.2972 0.057 Uiso 1 1 calc R . .
C17 C 0.1118(3) 0.4310(4) 0.2103(3) 0.0444(11) Uani 1 1 d . . .
H17 H 0.0659 0.4178 0.2175 0.053 Uiso 1 1 calc R . .
S18 S -0.09430(5) 0.70067(10) 0.00298(9) 0.0439(3) Uani 1 1 d . . .
C19 C -0.1135(2) 0.8341(4) -0.0540(4) 0.0426(11) Uani 1 1 d . . .
H19 H -0.0933 0.8350 -0.1080 0.051 Uiso 1 1 calc R . .
C20 C -0.0836(3) 0.9298(5) 0.0064(4) 0.0541(13) Uani 1 1 d . . .
H20A H -0.0954 1.0011 -0.0245 0.081 Uiso 1 1 calc R . .
H20B H -0.0331 0.9221 0.0232 0.081 Uiso 1 1 calc R . .
H20C H -0.1028 0.9281 0.0597 0.081 Uiso 1 1 calc R . .
C21 C -0.1915(3) 0.8408(5) -0.0811(4) 0.0574(14) Uani 1 1 d . . .
H21A H -0.2112 0.8399 -0.0282 0.086 Uiso 1 1 calc R . .
H21B H -0.2091 0.7765 -0.1187 0.086 Uiso 1 1 calc R . .
H21C H -0.2049 0.9103 -0.1141 0.086 Uiso 1 1 calc R . .
N22 N 0.32878(18) 0.5930(3) 0.1238(3) 0.0348(8) Uani 1 1 d . . .
C23 C 0.3632(2) 0.5170(4) 0.0866(3) 0.0353(9) Uani 1 1 d . . .
C24 C 0.4315(2) 0.4923(4) 0.1192(3) 0.0393(10) Uani 1 1 d . . .
H24 H 0.4546 0.4368 0.0924 0.047 Uiso 1 1 calc R . .
C25 C 0.4660(2) 0.5522(4) 0.1939(3) 0.0406(10) Uani 1 1 d . . .
C26 C 0.4308(2) 0.6338(4) 0.2319(3) 0.0389(10) Uani 1 1 d . . .
H26 H 0.4535 0.6762 0.2817 0.047 Uiso 1 1 calc R . .
C27 C 0.3622(2) 0.6501(4) 0.1944(3) 0.0336(9) Uani 1 1 d . . .
N28 N 0.31906(18) 0.4650(3) 0.0145(3) 0.0368(8) Uani 1 1 d . . .
N29 N 0.25034(18) 0.4966(3) -0.0032(3) 0.0340(8) Uani 1 1 d . . .
C30 C 0.2206(2) 0.4398(4) -0.0745(3) 0.0375(10) Uani 1 1 d . . .
H30 H 0.1730 0.4446 -0.1024 0.045 Uiso 1 1 calc R . .
C31 C 0.2692(3) 0.3713(4) -0.1034(4) 0.0446(11) Uani 1 1 d . . .
H31 H 0.2607 0.3223 -0.1529 0.054 Uiso 1 1 calc R . .
C32 C 0.3310(3) 0.3894(4) -0.0457(3) 0.0432(11) Uani 1 1 d . . .
H32 H 0.3741 0.3555 -0.0476 0.052 Uiso 1 1 calc R . .
N33 N 0.31734(18) 0.7266(3) 0.2222(3) 0.0354(8) Uani 1 1 d . . .
N34 N 0.24924(18) 0.7263(3) 0.1759(2) 0.0342(8) Uani 1 1 d . . .
C35 C 0.2189(2) 0.8089(4) 0.2093(3) 0.0400(10) Uani 1 1 d . . .
H35 H 0.1716 0.8291 0.1903 0.048 Uiso 1 1 calc R . .
C36 C 0.2662(3) 0.8627(4) 0.2768(3) 0.0449(11) Uani 1 1 d . . .
H36 H 0.2572 0.9250 0.3110 0.054 Uiso 1 1 calc R . .
C37 C 0.3278(2) 0.8083(4) 0.2840(3) 0.0409(10) Uani 1 1 d . . .
H37 H 0.3699 0.8247 0.3247 0.049 Uiso 1 1 calc R . .
S38 S 0.55167(6) 0.51126(13) 0.23448(10) 0.0546(4) Uani 1 1 d . . .
C39 C 0.5817(2) 0.5910(5) 0.3354(4) 0.0495(12) Uani 1 1 d . . .
H39 H 0.5427 0.5996 0.3667 0.059 Uiso 1 1 calc R . .
C40 C 0.6064(3) 0.7047(5) 0.3150(5) 0.0677(17) Uani 1 1 d . . .
H40A H 0.6188 0.7484 0.3698 0.102 Uiso 1 1 calc R . .
H40B H 0.5694 0.7433 0.2732 0.102 Uiso 1 1 calc R . .
H40C H 0.6470 0.6968 0.2888 0.102 Uiso 1 1 calc R . .
C41 C 0.6392(3) 0.5208(6) 0.3928(4) 0.0602(15) Uani 1 1 d . . .
H41A H 0.6765 0.5088 0.3610 0.090 Uiso 1 1 calc R . .
H41B H 0.6204 0.4483 0.4057 0.090 Uiso 1 1 calc R . .
H41C H 0.6576 0.5604 0.4484 0.090 Uiso 1 1 calc R . .
B42A B 0.4735(7) 0.7243(12) 0.4984(9) 0.042(6) Uiso 0.50 1 d PD A 1
F43A F 0.5328(4) 0.7381(7) 0.5639(5) 0.066(2) Uiso 0.50 1 d PD A 1
F44A F 0.4821(4) 0.7836(6) 0.4217(4) 0.0635(17) Uiso 0.50 1 d PD A 1
F45A F 0.4170(4) 0.7697(7) 0.5234(6) 0.074(2) Uiso 0.50 1 d PD A 1
F46A F 0.4612(4) 0.6142(6) 0.4714(5) 0.0672(19) Uiso 0.50 1 d PD A 1
B42B B 0.4670(7) 0.7383(12) 0.4933(9) 0.041(5) Uiso 0.50 1 d PD B 2
F43B F 0.5378(4) 0.7239(8) 0.5272(7) 0.082(3) Uiso 0.50 1 d PD B 2
F44B F 0.4534(5) 0.8363(7) 0.4492(6) 0.090(3) Uiso 0.50 1 d PD B 2
F45B F 0.4312(3) 0.7360(6) 0.5612(5) 0.0572(16) Uiso 0.50 1 d PD B 2
F46B F 0.4402(4) 0.6477(7) 0.4382(5) 0.071(2) Uiso 0.50 1 d PD B 2
B47 B 0.0647(3) 0.9839(7) 0.2293(4) 0.0543(16) Uani 1 1 d . . .
F48 F 0.12618(17) 1.0403(4) 0.2374(3) 0.0832(13) Uani 1 1 d . . .
F49 F 0.00773(16) 1.0550(3) 0.2001(2) 0.0597(8) Uani 1 1 d . . .
F50 F 0.06109(17) 0.9419(3) 0.3126(2) 0.0592(8) Uani 1 1 d . . .
F51 F 0.0626(2) 0.8968(4) 0.1711(3) 0.0854(14) Uani 1 1 d . . .
O52 O 0.6271(3) 0.5601(5) 0.6332(4) 0.0850(15) Uani 1 1 d D . .
H52A H 0.600(4) 0.618(4) 0.611(6) 0.128 Uiso 1 1 d D . .
H52B H 0.608(4) 0.496(4) 0.608(6) 0.128 Uiso 1 1 d 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 N2 1.910(4) . ?
Fe1 N9 1.972(4) . ?
Fe1 N14 1.985(4) . ?
Fe1 N22 1.906(4) . ?
Fe1 N29 1.995(4) . ?
Fe1 N34 1.968(4) . ?
N2 C3 1.326(6) . ?
N2 C7 1.344(6) . ?
C3 C4 1.379(6) . ?
C3 N8 1.405(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(6) . ?
C5 C6 1.409(7) . ?
C5 S18 1.753(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.357(6) . ?
C7 N13 1.399(6) . ?
N8 N9 1.384(5) . ?
N8 C12 1.358(6) . ?
N9 C10 1.320(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(7) . ?
C12 H12 0.9500 . ?
N13 N14 1.370(5) . ?
N13 C17 1.361(6) . ?
N14 C15 1.323(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(7) . ?
C17 H17 0.9500 . ?
S18 C19 1.820(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.513(7) . ?
C19 C21 1.512(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.337(5) . ?
N22 C27 1.335(6) . ?
C23 C24 1.368(6) . ?
C23 N28 1.403(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.405(7) . ?
C25 C26 1.399(6) . ?
C25 S38 1.745(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(6) . ?
C27 N33 1.404(5) . ?
N28 N29 1.380(5) . ?
N28 C32 1.354(6) . ?
N29 C30 1.320(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.405(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(7) . ?
C32 H32 0.9500 . ?
N33 N34 1.382(5) . ?
N33 C37 1.350(6) . ?
N34 C35 1.317(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.363(7) . ?
C37 H37 0.9500 . ?
S38 C39 1.815(5) . ?
C39 H39 1.0000 . ?
C39 C40 1.499(9) . ?
C39 C41 1.534(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.384(13) . ?
B42A F44A 1.423(14) . ?
B42A F45A 1.370(14) . ?
B42A F46A 1.384(14) . ?
B42B F43B 1.395(14) . ?
B42B F44B 1.351(14) . ?
B42B F45B 1.389(13) . ?
B42B F46B 1.408(13) . ?
B47 F48 1.372(8) . ?
B47 F49 1.405(7) . ?
B47 F50 1.399(7) . ?
B47 F51 1.370(9) . ?
O52 H52A 0.90(2) . ?
O52 H52B 0.90(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 79.38(15) . . ?
N2 Fe1 N14 80.38(16) . . ?
N2 Fe1 N29 103.37(16) . . ?
N2 Fe1 N34 96.89(16) . . ?
N9 Fe1 N14 159.73(15) . . ?
N9 Fe1 N29 92.17(15) . . ?
N14 Fe1 N29 93.58(15) . . ?
N22 Fe1 N2 175.55(17) . . ?
N22 Fe1 N9 103.68(15) . . ?
N22 Fe1 N14 96.46(16) . . ?
N22 Fe1 N29 79.88(15) . . ?
N22 Fe1 N34 79.97(15) . . ?
N34 Fe1 N9 90.14(16) . . ?
N34 Fe1 N14 91.16(16) . . ?
N34 Fe1 N29 159.69(14) . . ?
C3 N2 Fe1 121.0(3) . . ?
C3 N2 C7 119.2(4) . . ?
C7 N2 Fe1 119.1(3) . . ?
N2 C3 C4 123.7(4) . . ?
N2 C3 N8 110.1(4) . . ?
C4 C3 N8 126.1(4) . . ?
C3 C4 H4 121.9 . . ?
C3 C4 C5 116.3(4) . . ?
C5 C4 H4 121.9 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 S18 124.8(4) . . ?
C6 C5 S18 114.7(3) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.6(4) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C6 122.6(4) . . ?
N2 C7 N13 110.7(4) . . ?
C6 C7 N13 126.6(4) . . ?
N9 N8 C3 116.3(3) . . ?
C12 N8 C3 132.1(4) . . ?
C12 N8 N9 110.9(3) . . ?
N8 N9 Fe1 112.8(3) . . ?
C10 N9 Fe1 142.2(3) . . ?
C10 N9 N8 105.0(4) . . ?
N9 C10 H10 124.3 . . ?
N9 C10 C11 111.4(4) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.1 . . ?
C12 C11 C10 105.8(4) . . ?
C12 C11 H11 127.1 . . ?
N8 C12 C11 106.9(4) . . ?
N8 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 117.8(4) . . ?
C17 N13 C7 131.1(4) . . ?
C17 N13 N14 111.0(4) . . ?
N13 N14 Fe1 111.6(3) . . ?
C15 N14 Fe1 142.7(3) . . ?
C15 N14 N13 105.7(4) . . ?
N14 C15 H15 124.7 . . ?
N14 C15 C16 110.6(4) . . ?
C16 C15 H15 124.7 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.9(4) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 106.7(4) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.9(2) . . ?
S18 C19 H19 109.5 . . ?
C20 C19 S18 110.4(4) . . ?
C20 C19 H19 109.5 . . ?
C21 C19 S18 106.0(4) . . ?
C21 C19 H19 109.5 . . ?
C21 C19 C20 111.8(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.3(3) . . ?
C27 N22 Fe1 120.2(3) . . ?
C27 N22 C23 119.3(4) . . ?
N22 C23 C24 122.8(4) . . ?
N22 C23 N28 110.8(4) . . ?
C24 C23 N28 126.4(4) . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.4(4) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 S38 114.6(3) . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 S38 125.2(4) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.2(4) . . ?
C27 C26 H26 121.4 . . ?
N22 C27 C26 123.1(4) . . ?
N22 C27 N33 110.4(4) . . ?
C26 C27 N33 126.6(4) . . ?
N29 N28 C23 117.0(4) . . ?
C32 N28 C23 132.1(4) . . ?
C32 N28 N29 110.8(4) . . ?
N28 N29 Fe1 111.9(3) . . ?
C30 N29 Fe1 142.5(3) . . ?
C30 N29 N28 105.5(4) . . ?
N29 C30 H30 124.6 . . ?
N29 C30 C31 110.7(4) . . ?
C31 C30 H30 124.6 . . ?
C30 C31 H31 127.0 . . ?
C32 C31 C30 106.1(4) . . ?
C32 C31 H31 127.0 . . ?
N28 C32 C31 106.9(4) . . ?
N28 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N34 N33 C27 116.7(4) . . ?
C37 N33 C27 132.6(4) . . ?
C37 N33 N34 110.6(4) . . ?
N33 N34 Fe1 112.6(3) . . ?
C35 N34 Fe1 141.7(3) . . ?
C35 N34 N33 105.6(4) . . ?
N34 C35 H35 124.8 . . ?
N34 C35 C36 110.5(4) . . ?
C36 C35 H35 124.8 . . ?
C35 C36 H36 126.8 . . ?
C37 C36 C35 106.4(4) . . ?
C37 C36 H36 126.8 . . ?
N33 C37 C36 106.8(4) . . ?
N33 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39 105.9(2) . . ?
S38 C39 H39 109.2 . . ?
C40 C39 S38 110.8(4) . . ?
C40 C39 H39 109.2 . . ?
C40 C39 C41 112.5(5) . . ?
C41 C39 S38 106.0(4) . . ?
C41 C39 H39 109.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F43A B42A F44A 108.5(9) . . ?
F43A B42A F46A 113.6(11) . . ?
F45A B42A F43A 111.1(10) . . ?
F45A B42A F44A 106.8(11) . . ?
F45A B42A F46A 111.1(10) . . ?
F46A B42A F44A 105.3(9) . . ?
F43B B42B F46B 110.5(11) . . ?
F44B B42B F43B 111.8(10) . . ?
F44B B42B F45B 108.7(11) . . ?
F44B B42B F46B 110.6(10) . . ?
F45B B42B F43B 110.3(10) . . ?
F45B B42B F46B 104.8(9) . . ?
F48 B47 F49 111.5(6) . . ?
F48 B47 F50 108.2(5) . . ?
F50 B47 F49 108.4(5) . . ?
F51 B47 F48 109.5(5) . . ?
F51 B47 F49 109.8(5) . . ?
F51 B47 F50 109.4(6) . . ?
H52A O52 H52B 110(3) . . ?

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
O52 H52A F43A 0.90(2) 1.99(3) 2.878(10) 174(9) .
O52 H52A F43B 0.90(2) 2.03(4) 2.896(10) 163(9) .
O52 H52B F46A 0.90(2) 2.10(4) 2.964(9) 160(8) 3_666
O52 H52B F46B 0.90(2) 2.02(2) 2.918(9) 174(10) 3_666

####################################################################### 
# 
# 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_acn190a
_database_code_depnum_ccdc_archive 'CCDC 1976606'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1810(3)
_cell_length_b                   11.9729(2)
_cell_length_c                   15.8706(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.712(1)
_cell_angle_gamma                90.00
_cell_volume                     3779.78(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6906
_cell_measurement_temperature    190(2)
_cell_measurement_theta_min      4.29
_cell_measurement_theta_max      73.49
_exptl_absorpt_coefficient_mu    4.935
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15239
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.69
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                6008
_reflns_number_total             7287
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7287
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0736P)²+4.7359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1529
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 two equally occupied orientations, which were modelled using the fixed 
 restraints C---S = 1.82(2), C---C = 1.52(2), 1,3-C---C---C = 2.48(2) and 
 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions are also disordered over 
 two sites, one of which was modelled using a common, fully occupied B atom. 
 The refined restraints B---F = 1.38(2) and F...F = 2.25(2) Å were applied 
 to those residues. Finally, the acetonitrile molecule is also disordered 
 and was refined with three sites with occupancies of 0.40, 0.40 and 0.20. 
 These were modelled with the fixed restraints C---C = 1.48(2), C---N = 
 1.15(2) and 1,3-C...N = 2.63(2) Å. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms 
 were placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38338 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38338 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.25906 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.25906 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38338 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38338 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.25906 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.25906 with sigma of 0.02
 C52A-C53A = C52B-C53B = C52C-C53C
 1.48 with sigma of 0.02
 C53A-N54A = C53B-N54B = C53C-N54C
 1.15 with sigma of 0.02
 C52A-N54A = C52B-N54B = C52C-N54C
 2.63 with sigma of 0.02
 S38-C39A = S38-C39B
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B
 2.83 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C39B(0.5) H39B(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) F43B(0.5) F44B(0.5) F45B(0.5)
 F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5) F51A(0.5) B47B(0.5)
 F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) C52A(0.4) H52A(0.4) H52B(0.4)
 H52C(0.4) C53A(0.4) N54A(0.4) C52B(0.4) H52D(0.4) H52E(0.4) H52F(0.4)
 C53B(0.4) N54B(0.4) C52C(0.2) H52G(0.2) H52H(0.2) H52I(0.2) C53C(0.2) N54C(0.2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C52C(H52G,H52H,H52I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22192(2) 0.60547(4) 0.05627(3) 0.02785(15) Uani 1 1 d . . .
N2 N 0.11588(13) 0.6296(2) 0.03242(17) 0.0268(5) Uani 1 1 d . . .
C3 C 0.08804(15) 0.7071(3) -0.02264(19) 0.0262(6) Uani 1 1 d . . .
C4 C 0.02140(16) 0.7391(3) -0.0317(2) 0.0298(7) Uani 1 1 d . . .
H4 H 0.0032 0.7942 -0.0721 0.036 Uiso 1 1 calc R . .
C5 C -0.01805(16) 0.6871(3) 0.0208(2) 0.0306(7) Uani 1 1 d . . .
C6 C 0.01035(17) 0.6052(3) 0.0791(2) 0.0330(7) Uani 1 1 d . . .
H6 H -0.0156 0.5685 0.1155 0.040 Uiso 1 1 calc R . .
C7 C 0.07672(16) 0.5800(3) 0.0815(2) 0.0280(7) Uani 1 1 d . . .
N8 N 0.13441(13) 0.7559(2) -0.06852(17) 0.0272(6) Uani 1 1 d . . .
N9 N 0.20123(13) 0.7332(2) -0.04206(18) 0.0307(6) Uani 1 1 d . . .
C10 C 0.23284(17) 0.7966(3) -0.0904(2) 0.0383(8) Uani 1 1 d . . .
H10 H 0.2803 0.7992 -0.0865 0.046 Uiso 1 1 calc R . .
C11 C 0.18770(19) 0.8600(3) -0.1485(3) 0.0416(8) Uani 1 1 d . . .
H11 H 0.1983 0.9116 -0.1897 0.050 Uiso 1 1 calc R . .
C12 C 0.12554(18) 0.8317(3) -0.1331(2) 0.0343(7) Uani 1 1 d . . .
H12 H 0.0838 0.8597 -0.1620 0.041 Uiso 1 1 calc R . .
N13 N 0.11119(14) 0.4991(2) 0.13712(18) 0.0308(6) Uani 1 1 d . . .
N14 N 0.17893(14) 0.4865(2) 0.13870(18) 0.0331(6) Uani 1 1 d . . .
C15 C 0.1959(2) 0.4013(3) 0.1905(2) 0.0412(8) Uani 1 1 d . . .
H15 H 0.2403 0.3726 0.2043 0.049 Uiso 1 1 calc R . .
C16 C 0.1408(2) 0.3580(4) 0.2227(3) 0.0469(9) Uani 1 1 d . . .
H16 H 0.1405 0.2971 0.2610 0.056 Uiso 1 1 calc R . .
C17 C 0.0874(2) 0.4226(3) 0.1871(2) 0.0400(8) Uani 1 1 d . . .
H17 H 0.0422 0.4151 0.1958 0.048 Uiso 1 1 calc R . .
S18 S -0.10310(4) 0.71358(8) 0.01979(6) 0.0397(2) Uani 1 1 d . . .
C19 C -0.11994(17) 0.8467(3) -0.0345(3) 0.0388(8) Uani 1 1 d . . .
H19 H -0.1036 0.8439 -0.0905 0.047 Uiso 1 1 calc R . .
C20 C -0.0853(2) 0.9408(4) 0.0184(3) 0.0544(11) Uani 1 1 d . . .
H20A H -0.0945 1.0113 -0.0127 0.082 Uiso 1 1 calc R . .
H20B H -0.0367 0.9272 0.0296 0.082 Uiso 1 1 calc R . .
H20C H -0.1020 0.9451 0.0728 0.082 Uiso 1 1 calc R . .
C21 C -0.1961(2) 0.8602(4) -0.0506(3) 0.0601(12) Uani 1 1 d . . .
H21A H -0.2124 0.8626 0.0042 0.090 Uiso 1 1 calc R . .
H21B H -0.2167 0.7968 -0.0844 0.090 Uiso 1 1 calc R . .
H21C H -0.2082 0.9297 -0.0819 0.090 Uiso 1 1 calc R . .
N22 N 0.32483(12) 0.5810(2) 0.10788(16) 0.0256(5) Uani 1 1 d . . .
C23 C 0.36132(15) 0.5036(3) 0.07603(19) 0.0249(6) Uani 1 1 d . . .
C24 C 0.42724(16) 0.4811(3) 0.1090(2) 0.0307(7) Uani 1 1 d . . .
H24 H 0.4516 0.4255 0.0843 0.037 Uiso 1 1 calc R . .
C25 C 0.45736(16) 0.5430(3) 0.1802(2) 0.0318(7) Uani 1 1 d D A .
C26 C 0.42061(16) 0.6256(3) 0.2137(2) 0.0301(7) Uani 1 1 d . . .
H26 H 0.4400 0.6695 0.2614 0.036 Uiso 1 1 calc R . .
C27 C 0.35470(15) 0.6409(3) 0.17424(19) 0.0251(6) Uani 1 1 d . . .
N28 N 0.32467(13) 0.4483(2) 0.00479(17) 0.0277(6) Uani 1 1 d . . .
N29 N 0.25908(12) 0.4784(2) -0.02201(17) 0.0280(6) Uani 1 1 d . . .
C30 C 0.23806(17) 0.4165(3) -0.0902(2) 0.0343(7) Uani 1 1 d . . .
H30 H 0.1940 0.4194 -0.1227 0.041 Uiso 1 1 calc R . .
C31 C 0.28912(19) 0.3460(3) -0.1081(2) 0.0426(9) Uani 1 1 d . . .
H31 H 0.2865 0.2933 -0.1533 0.051 Uiso 1 1 calc R . .
C32 C 0.34379(19) 0.3691(3) -0.0467(2) 0.0400(8) Uani 1 1 d . . .
H32 H 0.3870 0.3357 -0.0415 0.048 Uiso 1 1 calc R . .
N33 N 0.31219(13) 0.7231(2) 0.19960(18) 0.0294(6) Uani 1 1 d . . .
N34 N 0.24782(14) 0.7307(2) 0.15551(18) 0.0319(6) Uani 1 1 d . . .
C35 C 0.22180(19) 0.8184(3) 0.1888(2) 0.0382(8) Uani 1 1 d . . .
H35 H 0.1772 0.8447 0.1710 0.046 Uiso 1 1 calc R . .
C36 C 0.2678(2) 0.8668(3) 0.2528(3) 0.0423(9) Uani 1 1 d . . .
H36 H 0.2609 0.9306 0.2859 0.051 Uiso 1 1 calc R . .
C37 C 0.32479(18) 0.8051(3) 0.2589(2) 0.0361(8) Uani 1 1 d . . .
H37 H 0.3656 0.8170 0.2973 0.043 Uiso 1 1 calc R . .
S38 S 0.54002(4) 0.50722(9) 0.22218(7) 0.0475(3) Uani 1 1 d D . .
C39A C 0.5661(4) 0.5966(7) 0.3141(5) 0.033(2) Uiso 0.50 1 d PD A 1
H39A H 0.5286 0.6043 0.3477 0.040 Uiso 0.50 1 calc PR A 1
C40A C 0.5846(5) 0.7114(8) 0.2825(7) 0.055(2) Uiso 0.50 1 d PD A 1
H40A H 0.5449 0.7452 0.2478 0.083 Uiso 0.50 1 calc PR A 1
H40B H 0.6202 0.7030 0.2479 0.083 Uiso 0.50 1 calc PR A 1
H40C H 0.6006 0.7596 0.3317 0.083 Uiso 0.50 1 calc PR A 1
C41A C 0.6267(4) 0.5433(7) 0.3693(5) 0.0422(18) Uiso 0.50 1 d PD A 1
H41A H 0.6140 0.4703 0.3895 0.063 Uiso 0.50 1 calc PR A 1
H41B H 0.6425 0.5916 0.4184 0.063 Uiso 0.50 1 calc PR A 1
H41C H 0.6627 0.5337 0.3355 0.063 Uiso 0.50 1 calc PR A 1
C39B C 0.5686(4) 0.6226(7) 0.2968(5) 0.035(2) Uiso 0.50 1 d PD A 2
H39B H 0.5351 0.6332 0.3359 0.043 Uiso 0.50 1 calc PR A 2
C40B C 0.5765(5) 0.7297(8) 0.2526(7) 0.051(2) Uiso 0.50 1 d PD A 2
H40D H 0.5331 0.7522 0.2194 0.077 Uiso 0.50 1 calc PR A 2
H40E H 0.6093 0.7203 0.2141 0.077 Uiso 0.50 1 calc PR A 2
H40F H 0.5923 0.7875 0.2950 0.077 Uiso 0.50 1 calc PR A 2
C41B C 0.6337(5) 0.5795(9) 0.3484(6) 0.055(2) Uiso 0.50 1 d PD A 2
H41D H 0.6254 0.5079 0.3747 0.083 Uiso 0.50 1 calc PR A 2
H41E H 0.6508 0.6335 0.3932 0.083 Uiso 0.50 1 calc PR A 2
H41F H 0.6670 0.5692 0.3107 0.083 Uiso 0.50 1 calc PR A 2
B42 B 0.4394(2) 0.7661(4) 0.4758(3) 0.0417(10) Uani 1 1 d D . .
F43A F 0.4947(2) 0.8159(4) 0.5282(3) 0.0395(11) Uiso 0.50 1 d PD B 1
F44A F 0.3858(3) 0.8364(4) 0.4550(3) 0.0457(13) Uiso 0.50 1 d PD B 1
F45A F 0.4149(5) 0.6819(8) 0.5200(6) 0.105(4) Uiso 0.50 1 d PD B 1
F46A F 0.4644(3) 0.7278(5) 0.4050(3) 0.0596(14) Uiso 0.50 1 d PD B 1
F43B F 0.5020(4) 0.8005(9) 0.5050(6) 0.114(4) Uiso 0.50 1 d PD B 2
F44B F 0.4030(3) 0.8630(5) 0.4430(4) 0.0542(15) Uiso 0.50 1 d PD B 2
F45B F 0.4135(4) 0.7089(7) 0.5391(5) 0.073(2) Uiso 0.50 1 d PD B 2
F46B F 0.4401(3) 0.6885(5) 0.4108(4) 0.0695(16) Uiso 0.50 1 d PD B 2
B47A B 0.0749(5) 0.9857(9) 0.2278(6) 0.038(3) Uiso 0.50 1 d PD C 1
F48A F 0.1388(3) 1.0348(5) 0.2243(4) 0.0447(15) Uiso 0.50 1 d PD C 1
F49A F 0.0208(3) 1.0595(5) 0.2048(4) 0.0503(16) Uiso 0.50 1 d PD C 1
F50A F 0.0700(3) 0.9393(5) 0.3039(4) 0.0508(17) Uiso 0.50 1 d PD C 1
F51A F 0.0663(3) 0.8981(5) 0.1750(4) 0.0544(16) Uiso 0.50 1 d PD C 1
B47B B 0.0800(5) 1.0103(9) 0.2297(6) 0.032(3) Uiso 0.50 1 d PD D 2
F48B F 0.1388(3) 1.0674(6) 0.2358(4) 0.0542(18) Uiso 0.50 1 d PD D 2
F49B F 0.0308(3) 1.0899(5) 0.2132(4) 0.0534(17) Uiso 0.50 1 d PD D 2
F50B F 0.0821(3) 0.9671(5) 0.3140(3) 0.0437(14) Uiso 0.50 1 d PD D 2
F51B F 0.0743(3) 0.9323(5) 0.1621(4) 0.0547(16) Uiso 0.50 1 d PD D 2
C52A C 0.5576(7) 0.5616(16) 0.5905(11) 0.061(6) Uiso 0.40 1 d PD E 1
H52A H 0.5496 0.6373 0.5675 0.091 Uiso 0.40 1 calc PR E 1
H52B H 0.5282 0.5474 0.6326 0.091 Uiso 0.40 1 calc PR E 1
H52C H 0.5480 0.5072 0.5439 0.091 Uiso 0.40 1 calc PR E 1
C53A C 0.6287(8) 0.5508(16) 0.6322(12) 0.043(4) Uiso 0.40 1 d PD E 1
N54A N 0.6793(6) 0.5297(11) 0.6728(8) 0.064(3) Uiso 0.40 1 d PD E 1
C52B C 0.5657(8) 0.5625(18) 0.5719(15) 0.053(5) Uiso 0.40 1 d PD F 2
H52D H 0.5621 0.6124 0.5224 0.080 Uiso 0.40 1 calc PR F 2
H52E H 0.5385 0.5920 0.6125 0.080 Uiso 0.40 1 calc PR F 2
H52F H 0.5494 0.4880 0.5530 0.080 Uiso 0.40 1 calc PR F 2
C53B C 0.6364(7) 0.5550(15) 0.6138(10) 0.052(5) Uiso 0.40 1 d PD F 2
N54B N 0.6897(6) 0.5620(14) 0.6479(10) 0.082(4) Uiso 0.40 1 d PD F 2
C52C C 0.5772(17) 0.560(4) 0.5514(17) 0.077(13) Uiso 0.20 1 d PD G 3
H52G H 0.5531 0.4884 0.5490 0.116 Uiso 0.20 1 calc PR G 3
H52H H 0.6073 0.5596 0.5089 0.116 Uiso 0.20 1 calc PR G 3
H52I H 0.5448 0.6209 0.5391 0.116 Uiso 0.20 1 calc PR G 3
C53C C 0.6177(13) 0.575(3) 0.6388(17) 0.056(9) Uiso 0.20 1 d PD G 3
N54C N 0.6660(10) 0.576(2) 0.6900(13) 0.059(5) Uiso 0.20 1 d PD G 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 N2 2.129(3) . ?
Fe1 N9 2.175(3) . ?
Fe1 N14 2.208(3) . ?
Fe1 N22 2.120(2) . ?
Fe1 N29 2.176(3) . ?
Fe1 N34 2.174(3) . ?
N2 C3 1.333(4) . ?
N2 C7 1.339(4) . ?
C3 C4 1.382(4) . ?
C3 N8 1.406(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(5) . ?
C5 C6 1.402(5) . ?
C5 S18 1.743(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(5) . ?
C7 N13 1.412(4) . ?
N8 N9 1.370(4) . ?
N8 C12 1.358(4) . ?
N9 C10 1.318(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.371(4) . ?
N13 C17 1.351(5) . ?
N14 C15 1.319(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(6) . ?
C17 H17 0.9500 . ?
S18 C19 1.816(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.505(6) . ?
C19 C21 1.524(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.335(4) . ?
N22 C27 1.332(4) . ?
C23 C24 1.372(4) . ?
C23 N28 1.408(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.402(5) . ?
C25 C26 1.394(5) . ?
C25 S38 1.742(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(4) . ?
C27 N33 1.408(4) . ?
N28 N29 1.369(4) . ?
N28 C32 1.350(4) . ?
N29 C30 1.321(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.371(4) . ?
N33 C37 1.353(4) . ?
N34 C35 1.322(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.356(5) . ?
C37 H37 0.9500 . ?
S38 C39A 1.814(7) . ?
S38 C39B 1.848(8) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.531(11) . ?
C39A C41A 1.519(10) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.484(11) . ?
C39B C41B 1.517(11) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
B42 F43A 1.406(6) . ?
B42 F44A 1.367(6) . ?
B42 F45A 1.367(9) . ?
B42 F46A 1.385(7) . ?
B42 F43B 1.336(9) . ?
B42 F44B 1.424(7) . ?
B42 F45B 1.389(8) . ?
B42 F46B 1.390(7) . ?
B47A F48A 1.427(11) . ?
B47A F49A 1.405(11) . ?
B47A F50A 1.348(11) . ?
B47A F51A 1.334(12) . ?
B47B F48B 1.358(11) . ?
B47B F49B 1.369(10) . ?
B47B F50B 1.429(10) . ?
B47B F51B 1.412(11) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C53A 1.480(14) . ?
C53A N54A 1.141(13) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B C53B 1.472(13) . ?
C53B N54B 1.122(13) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C C53C 1.498(17) . ?
C53C N54C 1.159(17) . ?

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
N2 Fe1 N9 73.23(10) . . ?
N2 Fe1 N14 73.10(10) . . ?
N2 Fe1 N29 115.23(10) . . ?
N2 Fe1 N34 98.44(10) . . ?
N9 Fe1 N14 146.28(10) . . ?
N9 Fe1 N29 97.17(11) . . ?
N22 Fe1 N2 167.70(10) . . ?
N22 Fe1 N9 115.56(10) . . ?
N22 Fe1 N14 98.00(10) . . ?
N22 Fe1 N29 73.41(10) . . ?
N22 Fe1 N34 73.47(10) . . ?
N29 Fe1 N14 95.46(11) . . ?
N34 Fe1 N9 91.62(11) . . ?
N34 Fe1 N14 94.96(11) . . ?
N34 Fe1 N29 146.32(10) . . ?
C3 N2 Fe1 120.7(2) . . ?
C3 N2 C7 117.8(3) . . ?
C7 N2 Fe1 120.7(2) . . ?
N2 C3 C4 123.8(3) . . ?
N2 C3 N8 112.6(3) . . ?
C4 C3 N8 123.5(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.3(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 S18 125.1(3) . . ?
C6 C5 S18 115.2(3) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.5(3) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C6 123.9(3) . . ?
N2 C7 N13 113.0(3) . . ?
C6 C7 N13 123.1(3) . . ?
N9 N8 C3 117.8(3) . . ?
C12 N8 C3 130.8(3) . . ?
C12 N8 N9 111.2(3) . . ?
N8 N9 Fe1 114.8(2) . . ?
C10 N9 Fe1 140.3(2) . . ?
C10 N9 N8 104.8(3) . . ?
N9 C10 H10 124.2 . . ?
N9 C10 C11 111.7(3) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 H11 127.4 . . ?
C12 C11 C10 105.2(3) . . ?
C12 C11 H11 127.4 . . ?
N8 C12 C11 107.1(3) . . ?
N8 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
N14 N13 C7 118.1(3) . . ?
C17 N13 C7 130.2(3) . . ?
C17 N13 N14 111.4(3) . . ?
N13 N14 Fe1 114.1(2) . . ?
C15 N14 Fe1 141.4(3) . . ?
C15 N14 N13 104.5(3) . . ?
N14 C15 H15 124.0 . . ?
N14 C15 C16 112.0(3) . . ?
C16 C15 H15 124.0 . . ?
C15 C16 H16 127.5 . . ?
C17 C16 C15 105.0(3) . . ?
C17 C16 H16 127.5 . . ?
N13 C17 C16 107.1(3) . . ?
N13 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C5 S18 C19 105.63(17) . . ?
S18 C19 H19 109.2 . . ?
C20 C19 S18 111.1(3) . . ?
C20 C19 H19 109.2 . . ?
C20 C19 C21 112.0(4) . . ?
C21 C19 S18 106.0(3) . . ?
C21 C19 H19 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.1(2) . . ?
C27 N22 Fe1 120.9(2) . . ?
C27 N22 C23 117.9(3) . . ?
N22 C23 C24 123.7(3) . . ?
N22 C23 N28 112.5(3) . . ?
C24 C23 N28 123.9(3) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.6(3) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 S38 115.8(3) . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 S38 124.5(3) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.0(3) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 124.0(3) . . ?
N22 C27 N33 112.7(3) . . ?
C26 C27 N33 123.3(3) . . ?
N29 N28 C23 118.3(3) . . ?
C32 N28 C23 130.7(3) . . ?
C32 N28 N29 110.9(3) . . ?
N28 N29 Fe1 114.54(19) . . ?
C30 N29 Fe1 140.0(2) . . ?
C30 N29 N28 105.5(3) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 111.1(3) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 127.3 . . ?
C32 C31 C30 105.4(3) . . ?
C32 C31 H31 127.3 . . ?
N28 C32 C31 107.1(3) . . ?
N28 C32 H32 126.4 . . ?
C31 C32 H32 126.4 . . ?
N34 N33 C27 118.1(3) . . ?
C37 N33 C27 130.8(3) . . ?
C37 N33 N34 110.9(3) . . ?
N33 N34 Fe1 114.5(2) . . ?
C35 N34 Fe1 140.7(2) . . ?
C35 N34 N33 104.8(3) . . ?
N34 C35 H35 124.4 . . ?
N34 C35 C36 111.3(3) . . ?
C36 C35 H35 124.4 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.3(3) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 C36 106.7(3) . . ?
N33 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39A 107.0(3) . . ?
C25 S38 C39B 103.7(3) . . ?
S38 C39A H39A 109.9 . . ?
C40A C39A S38 108.6(6) . . ?
C40A C39A H39A 109.9 . . ?
C41A C39A S38 108.2(6) . . ?
C41A C39A H39A 109.9 . . ?
C41A C39A C40A 110.4(7) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38 C39B H39B 108.8 . . ?
C40B C39B S38 113.0(6) . . ?
C40B C39B H39B 108.8 . . ?
C40B C39B C41B 113.4(8) . . ?
C41B C39B S38 103.9(6) . . ?
C41B C39B H39B 108.8 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F44A B42 F43A 113.4(4) . . ?
F44A B42 F45A 103.8(6) . . ?
F44A B42 F46A 112.9(4) . . ?
F45A B42 F43A 109.2(6) . . ?
F45A B42 F46A 112.6(6) . . ?
F46A B42 F43A 105.0(4) . . ?
F43B B42 F44B 106.0(6) . . ?
F43B B42 F45B 110.5(6) . . ?
F43B B42 F46B 109.6(6) . . ?
F45B B42 F44B 115.5(5) . . ?
F45B B42 F46B 105.0(5) . . ?
F46B B42 F44B 110.0(4) . . ?
F49A B47A F48A 113.5(8) . . ?
F50A B47A F48A 114.0(8) . . ?
F50A B47A F49A 108.7(8) . . ?
F51A B47A F48A 108.8(8) . . ?
F51A B47A F49A 108.6(8) . . ?
F51A B47A F50A 102.6(8) . . ?
F48B B47B F49B 105.1(8) . . ?
F48B B47B F50B 103.2(7) . . ?
F48B B47B F51B 110.2(7) . . ?
F49B B47B F50B 109.6(7) . . ?
F49B B47B F51B 110.6(7) . . ?
F51B B47B F50B 117.2(8) . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C53A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N54A C53A C52A 169(2) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B C52B H52D 109.5 . . ?
C53B C52B H52E 109.5 . . ?
C53B C52B H52F 109.5 . . ?
N54B C53B C52B 172(2) . . ?
C53C C52C H52G 109.5 . . ?
C53C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C53C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N54C C53C C52C 156(3) . . ?

####################################################################### 
# 
# 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_h2o200
_database_code_depnum_ccdc_archive 'CCDC 1976618'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-06-23
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate hydrate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), H2 O'
_chemical_formula_sum            'C28 H32 B2 F8 Fe N10 O S2'
_chemical_formula_weight         818.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.8488(6)
_cell_length_b                   11.9094(4)
_cell_length_c                   15.5856(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.562(4)
_cell_angle_gamma                90.00
_cell_volume                     3596.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3934
_cell_measurement_temperature    200(2)
_cell_measurement_theta_min      4.53
_cell_measurement_theta_max      72.08
_exptl_absorpt_coefficient_mu    5.181
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13624
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.63
_diffrn_reflns_theta_min         4.36
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5364
_reflns_number_total             7055
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7055
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0934P)²+5.3359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2002
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Both the BF₄⁻ ions is disordered, one over two equally occupied sites and
 the other over three sites of occupancy 0.5, 0.4 and 0.1, two of which share
 a common B atom. The anions were treated with the refined restraints B---F = 
 1.39(2) and F...F = 2.27(2) Å. The water molecule was also modelled as 
 disordered, over two sites with occupancies of 0.67 and 0.33. All fully 
 occupied non-H atoms were refined anisotropically, and C-bound H atoms were
 placed in calculated positions and refined using a riding model. The disordered 
 water H atoms were not located in the Fouier map and could not be included in 
 the model, but are accounted for in the molecular weight and density calculations. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.39313 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.39313 with sigma of 0.02
 B42A-F43C = B42A-F44C = B42A-F45C = B42A-F46C
 1.39313 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.274981 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.274981 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.274981 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.39313 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.39313 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.274981 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.274981 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.6) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.4)
 F43B(0.4) F44B(0.4) F45B(0.4) F46B(0.4) F43C(0.1) F44C(0.1) F45C(0.1)
 F46C(0.1) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5) F51A(0.5) B47B(0.5)
 F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) O52A(0.67) O52B(0.33)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.23217(3) 0.61312(6) 0.08082(5) 0.03588(19) Uani 1 1 d . . .
N2 N 0.13419(19) 0.6333(3) 0.0477(3) 0.0395(8) Uani 1 1 d . . .
C3 C 0.1062(2) 0.7102(4) -0.0112(3) 0.0394(9) Uani 1 1 d . . .
C4 C 0.0375(2) 0.7379(4) -0.0298(3) 0.0431(10) Uani 1 1 d . . .
H4 H 0.0192 0.7929 -0.0727 0.052 Uiso 1 1 calc R . .
C5 C -0.0043(2) 0.6814(4) 0.0172(3) 0.0454(11) Uani 1 1 d . . .
C6 C 0.0244(2) 0.5999(4) 0.0805(4) 0.0476(11) Uani 1 1 d . . .
H6 H -0.0034 0.5606 0.1131 0.057 Uiso 1 1 calc R . .
C7 C 0.0932(2) 0.5798(4) 0.0928(3) 0.0410(10) Uani 1 1 d . . .
N8 N 0.15815(19) 0.7612(3) -0.0468(3) 0.0403(8) Uani 1 1 d . . .
N9 N 0.22574(18) 0.7332(3) -0.0093(3) 0.0410(8) Uani 1 1 d . . .
C10 C 0.2641(3) 0.8007(5) -0.0454(4) 0.0512(12) Uani 1 1 d . . .
H10 H 0.3131 0.8010 -0.0323 0.061 Uiso 1 1 calc R . .
C11 C 0.2224(3) 0.8718(5) -0.1056(4) 0.0587(14) Uani 1 1 d . . .
H11 H 0.2378 0.9281 -0.1400 0.070 Uiso 1 1 calc R . .
C12 C 0.1563(3) 0.8459(4) -0.1061(3) 0.0505(12) Uani 1 1 d . . .
H12 H 0.1162 0.8800 -0.1410 0.061 Uiso 1 1 calc R . .
N13 N 0.1317(2) 0.5057(3) 0.1547(3) 0.0447(9) Uani 1 1 d . . .
N14 N 0.20169(19) 0.5022(3) 0.1603(3) 0.0436(9) Uani 1 1 d . . .
C15 C 0.2251(3) 0.4246(5) 0.2205(4) 0.0529(12) Uani 1 1 d . . .
H15 H 0.2723 0.4039 0.2391 0.063 Uiso 1 1 calc R . .
C16 C 0.1712(3) 0.3776(5) 0.2528(4) 0.0588(14) Uani 1 1 d . . .
H16 H 0.1747 0.3210 0.2965 0.071 Uiso 1 1 calc R . .
C17 C 0.1122(3) 0.4295(5) 0.2088(4) 0.0537(12) Uani 1 1 d . . .
H17 H 0.0665 0.4149 0.2151 0.064 Uiso 1 1 calc R . .
S18 S -0.09343(6) 0.70025(11) 0.00385(10) 0.0550(3) Uani 1 1 d . . .
C19 C -0.1124(2) 0.8348(5) -0.0515(4) 0.0517(12) Uani 1 1 d . . .
H19 H -0.0926 0.8363 -0.1052 0.062 Uiso 1 1 calc R . .
C20 C -0.0827(3) 0.9296(5) 0.0085(5) 0.0655(15) Uani 1 1 d . . .
H20A H -0.0947 1.0013 -0.0218 0.098 Uiso 1 1 calc R . .
H20B H -0.0323 0.9221 0.0248 0.098 Uiso 1 1 calc R . .
H20C H -0.1015 0.9273 0.0616 0.098 Uiso 1 1 calc R . .
C21 C -0.1905(3) 0.8422(6) -0.0783(5) 0.0720(17) Uani 1 1 d . . .
H21A H -0.2099 0.8441 -0.0256 0.108 Uiso 1 1 calc R . .
H21B H -0.2085 0.7766 -0.1140 0.108 Uiso 1 1 calc R . .
H21C H -0.2037 0.9108 -0.1127 0.108 Uiso 1 1 calc R . .
N22 N 0.32921(18) 0.5939(3) 0.1236(2) 0.0381(8) Uani 1 1 d . . .
C23 C 0.3639(2) 0.5165(4) 0.0877(3) 0.0392(9) Uani 1 1 d . . .
C24 C 0.4321(2) 0.4929(4) 0.1204(3) 0.0453(11) Uani 1 1 d . . .
H24 H 0.4556 0.4380 0.0936 0.054 Uiso 1 1 calc R . .
C25 C 0.4661(2) 0.5520(4) 0.1944(4) 0.0474(11) Uani 1 1 d . . .
C26 C 0.4308(2) 0.6342(4) 0.2324(3) 0.0443(10) Uani 1 1 d . . .
H26 H 0.4533 0.6763 0.2822 0.053 Uiso 1 1 calc R . .
C27 C 0.3626(2) 0.6510(4) 0.1944(3) 0.0386(9) Uani 1 1 d . . .
N28 N 0.31995(19) 0.4644(3) 0.0160(3) 0.0425(8) Uani 1 1 d . . .
N29 N 0.25150(19) 0.4958(3) -0.0019(3) 0.0415(8) Uani 1 1 d . . .
C30 C 0.2223(3) 0.4381(4) -0.0722(3) 0.0462(11) Uani 1 1 d . . .
H30 H 0.1748 0.4421 -0.1001 0.055 Uiso 1 1 calc R . .
C31 C 0.2706(3) 0.3704(5) -0.1003(4) 0.0561(13) Uani 1 1 d . . .
H31 H 0.2622 0.3212 -0.1494 0.067 Uiso 1 1 calc R . .
C32 C 0.3322(3) 0.3884(4) -0.0435(4) 0.0535(12) Uani 1 1 d . . .
H32 H 0.3752 0.3545 -0.0452 0.064 Uiso 1 1 calc R . .
N33 N 0.31746(19) 0.7273(3) 0.2218(3) 0.0414(8) Uani 1 1 d . . .
N34 N 0.25004(18) 0.7271(3) 0.1753(2) 0.0399(8) Uani 1 1 d . . .
C35 C 0.2195(3) 0.8091(4) 0.2092(3) 0.0492(11) Uani 1 1 d . . .
H35 H 0.1722 0.8288 0.1906 0.059 Uiso 1 1 calc R . .
C36 C 0.2667(3) 0.8631(4) 0.2763(4) 0.0542(12) Uani 1 1 d . . .
H36 H 0.2576 0.9251 0.3105 0.065 Uiso 1 1 calc R . .
C37 C 0.3282(3) 0.8092(4) 0.2831(4) 0.0504(12) Uani 1 1 d . . .
H37 H 0.3704 0.8260 0.3231 0.060 Uiso 1 1 calc R . .
S38 S 0.55139(7) 0.51163(14) 0.23492(11) 0.0678(4) Uani 1 1 d . . .
C39 C 0.5820(3) 0.5918(5) 0.3344(4) 0.0573(14) Uani 1 1 d . . .
H39 H 0.5434 0.6014 0.3656 0.069 Uiso 1 1 calc R . .
C40 C 0.6066(4) 0.7059(6) 0.3125(6) 0.086(2) Uani 1 1 d . . .
H40A H 0.6162 0.7526 0.3655 0.128 Uiso 1 1 calc R . .
H40B H 0.5708 0.7417 0.2675 0.128 Uiso 1 1 calc R . .
H40C H 0.6488 0.6976 0.2901 0.128 Uiso 1 1 calc R . .
C41 C 0.6391(3) 0.5219(7) 0.3917(5) 0.0770(19) Uani 1 1 d . . .
H41A H 0.6768 0.5112 0.3610 0.115 Uiso 1 1 calc R . .
H41B H 0.6206 0.4486 0.4035 0.115 Uiso 1 1 calc R . .
H41C H 0.6566 0.5611 0.4474 0.115 Uiso 1 1 calc R . .
B42A B 0.4700(5) 0.7267(10) 0.4960(7) 0.047(6) Uiso 0.60 1 d PD . .
F43A F 0.5310(4) 0.7400(8) 0.5615(6) 0.088(3) Uiso 0.50 1 d PD A 1
F44A F 0.4798(4) 0.7854(7) 0.4220(5) 0.077(2) Uiso 0.50 1 d PD A 1
F45A F 0.4159(4) 0.7633(8) 0.5267(6) 0.082(2) Uiso 0.50 1 d PD A 1
F46A F 0.4615(6) 0.6151(7) 0.4685(6) 0.091(3) Uiso 0.50 1 d PD A 1
B42B B 0.4665(9) 0.7380(15) 0.4932(11) 0.068(13) Uiso 0.40 1 d PD A 2
F43B F 0.5371(5) 0.7201(10) 0.5236(8) 0.089(3) Uiso 0.40 1 d PD A 2
F44B F 0.4516(6) 0.8393(8) 0.4514(7) 0.089(3) Uiso 0.40 1 d PD A 2
F45B F 0.4334(5) 0.7315(8) 0.5635(6) 0.065(2) Uiso 0.40 1 d PD A 2
F46B F 0.4376(6) 0.6536(10) 0.4321(8) 0.083(4) Uiso 0.40 1 d PD A 2
F43C F 0.5171(11) 0.763(2) 0.4511(16) 0.048(6) Uiso 0.10 1 d PD A 3
F44C F 0.4953(17) 0.702(3) 0.5825(12) 0.103(14) Uiso 0.10 1 d PD A 3
F45C F 0.4166(9) 0.8105(16) 0.4916(14) 0.031(5) Uiso 0.10 1 d PD A 3
F46C F 0.4352(12) 0.6318(16) 0.4514(17) 0.026(5) Uiso 0.10 1 d PD A 3
B47A B 0.0634(6) 0.9747(11) 0.2291(8) 0.049(4) Uiso 0.50 1 d PD B 1
F48A F 0.1280(3) 1.0281(6) 0.2329(5) 0.0590(17) Uiso 0.50 1 d PD B 1
F49A F 0.0063(4) 1.0458(8) 0.1972(6) 0.058(3) Uiso 0.50 1 d PD B 1
F50A F 0.0680(4) 0.9541(7) 0.3189(5) 0.054(2) Uiso 0.50 1 d PD B 1
F51A F 0.0592(4) 0.8836(6) 0.1767(5) 0.0637(18) Uiso 0.50 1 d PD B 1
B47B B 0.0679(6) 1.0033(11) 0.2331(8) 0.046(4) Uiso 0.50 1 d PD C 2
F48B F 0.1226(4) 1.0721(8) 0.2517(6) 0.085(3) Uiso 0.50 1 d PD C 2
F49B F 0.0103(5) 1.0695(9) 0.2064(7) 0.077(4) Uiso 0.50 1 d PD C 2
F50B F 0.0548(5) 0.9327(8) 0.3042(6) 0.071(3) Uiso 0.50 1 d PD C 2
F51B F 0.0744(4) 0.9289(7) 0.1662(5) 0.074(2) Uiso 0.50 1 d PD C 2
O52A O 0.6291(6) 0.5586(9) 0.6267(7) 0.088(3) Uiso 0.67 1 d P D 1
O52B O 0.6187(11) 0.5733(19) 0.6481(14) 0.087(6) Uiso 0.33 1 d P E 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 N2 1.916(4) . ?
Fe1 N9 1.990(4) . ?
Fe1 N14 1.993(4) . ?
Fe1 N22 1.910(4) . ?
Fe1 N29 1.994(4) . ?
Fe1 N34 1.978(4) . ?
N2 C3 1.329(6) . ?
N2 C7 1.345(6) . ?
C3 C4 1.372(6) . ?
C3 N8 1.410(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(7) . ?
C5 C6 1.412(7) . ?
C5 S18 1.749(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.360(7) . ?
C7 N13 1.403(6) . ?
N8 N9 1.382(5) . ?
N8 C12 1.364(6) . ?
N9 C10 1.314(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.347(8) . ?
C12 H12 0.9500 . ?
N13 N14 1.374(5) . ?
N13 C17 1.352(6) . ?
N14 C15 1.327(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(8) . ?
C17 H17 0.9500 . ?
S18 C19 1.820(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.503(8) . ?
C19 C21 1.518(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.344(6) . ?
N22 C27 1.342(6) . ?
C23 C24 1.368(6) . ?
C23 N28 1.404(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(7) . ?
C25 C26 1.408(7) . ?
C25 S38 1.742(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.368(6) . ?
C27 N33 1.407(6) . ?
N28 N29 1.378(5) . ?
N28 C32 1.355(6) . ?
N29 C30 1.316(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.361(8) . ?
C32 H32 0.9500 . ?
N33 N34 1.376(5) . ?
N33 C37 1.350(6) . ?
N34 C35 1.319(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.400(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.363(8) . ?
C37 H37 0.9500 . ?
S38 C39 1.809(6) . ?
C39 H39 1.0000 . ?
C39 C40 1.509(10) . ?
C39 C41 1.528(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.413(12) . ?
B42A F44A 1.398(12) . ?
B42A F45A 1.340(12) . ?
B42A F46A 1.396(13) . ?
B42A F43C 1.355(15) . ?
B42A F44C 1.364(15) . ?
B42A F45C 1.447(15) . ?
B42A F46C 1.424(14) . ?
B42B F43B 1.395(16) . ?
B42B F44B 1.373(17) . ?
B42B F45B 1.396(16) . ?
B42B F46B 1.418(16) . ?
B47A F48A 1.422(13) . ?
B47A F49A 1.416(13) . ?
B47A F50A 1.404(12) . ?
B47A F51A 1.350(13) . ?
B47B F48B 1.340(13) . ?
B47B F49B 1.377(13) . ?
B47B F50B 1.459(13) . ?
B47B F51B 1.395(13) . ?

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
N2 Fe1 N9 79.27(15) . . ?
N2 Fe1 N14 79.81(16) . . ?
N2 Fe1 N29 103.93(16) . . ?
N2 Fe1 N34 96.97(16) . . ?
N9 Fe1 N14 159.06(15) . . ?
N9 Fe1 N29 92.22(16) . . ?
N14 Fe1 N29 93.73(16) . . ?
N22 Fe1 N2 175.32(17) . . ?
N22 Fe1 N9 103.74(16) . . ?
N22 Fe1 N14 97.08(16) . . ?
N22 Fe1 N29 79.68(16) . . ?
N22 Fe1 N34 79.53(15) . . ?
N34 Fe1 N9 90.36(16) . . ?
N34 Fe1 N14 91.21(17) . . ?
N34 Fe1 N29 159.06(15) . . ?
C3 N2 Fe1 121.3(3) . . ?
C3 N2 C7 118.6(4) . . ?
C7 N2 Fe1 119.5(3) . . ?
N2 C3 C4 124.0(4) . . ?
N2 C3 N8 109.7(4) . . ?
C4 C3 N8 126.3(4) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.8(4) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 S18 125.3(4) . . ?
C6 C5 S18 114.5(4) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(5) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 123.1(4) . . ?
N2 C7 N13 110.9(4) . . ?
C6 C7 N13 126.0(4) . . ?
N9 N8 C3 117.1(4) . . ?
C12 N8 C3 132.1(4) . . ?
C12 N8 N9 110.2(4) . . ?
N8 N9 Fe1 112.3(3) . . ?
C10 N9 Fe1 142.0(3) . . ?
C10 N9 N8 105.7(4) . . ?
N9 C10 H10 124.9 . . ?
N9 C10 C11 110.2(4) . . ?
C11 C10 H10 124.9 . . ?
C10 C11 H11 126.3 . . ?
C12 C11 C10 107.5(5) . . ?
C12 C11 H11 126.3 . . ?
N8 C12 H12 126.8 . . ?
C11 C12 N8 106.4(5) . . ?
C11 C12 H12 126.8 . . ?
N14 N13 C7 117.0(4) . . ?
C17 N13 C7 131.6(4) . . ?
C17 N13 N14 111.3(4) . . ?
N13 N14 Fe1 112.3(3) . . ?
C15 N14 Fe1 142.5(4) . . ?
C15 N14 N13 105.1(4) . . ?
N14 C15 H15 124.6 . . ?
N14 C15 C16 110.8(5) . . ?
C16 C15 H15 124.6 . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.1(5) . . ?
C17 C16 H16 126.9 . . ?
N13 C17 C16 106.6(5) . . ?
N13 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C5 S18 C19 105.6(2) . . ?
S18 C19 H19 109.5 . . ?
C20 C19 S18 110.7(4) . . ?
C20 C19 H19 109.5 . . ?
C20 C19 C21 111.6(5) . . ?
C21 C19 S18 106.0(4) . . ?
C21 C19 H19 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.4(3) . . ?
C27 N22 Fe1 120.5(3) . . ?
C27 N22 C23 118.9(4) . . ?
N22 C23 C24 122.8(4) . . ?
N22 C23 N28 110.3(4) . . ?
C24 C23 N28 126.8(4) . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.7(4) . . ?
C25 C24 H24 121.1 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 S38 114.7(4) . . ?
C26 C25 S38 124.9(4) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.0(4) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 123.2(4) . . ?
N22 C27 N33 110.1(4) . . ?
C26 C27 N33 126.7(4) . . ?
N29 N28 C23 117.2(4) . . ?
C32 N28 C23 131.8(4) . . ?
C32 N28 N29 111.0(4) . . ?
N28 N29 Fe1 112.3(3) . . ?
C30 N29 Fe1 142.4(3) . . ?
C30 N29 N28 105.3(4) . . ?
N29 C30 H30 124.6 . . ?
N29 C30 C31 110.8(4) . . ?
C31 C30 H30 124.6 . . ?
C30 C31 H31 126.7 . . ?
C32 C31 C30 106.6(5) . . ?
C32 C31 H31 126.7 . . ?
N28 C32 C31 106.3(5) . . ?
N28 C32 H32 126.8 . . ?
C31 C32 H32 126.8 . . ?
N34 N33 C27 116.7(4) . . ?
C37 N33 C27 132.0(4) . . ?
C37 N33 N34 111.1(4) . . ?
N33 N34 Fe1 112.9(3) . . ?
C35 N34 Fe1 141.5(3) . . ?
C35 N34 N33 105.5(4) . . ?
N34 C35 H35 124.8 . . ?
N34 C35 C36 110.4(4) . . ?
C36 C35 H35 124.8 . . ?
C35 C36 H36 126.7 . . ?
C37 C36 C35 106.5(5) . . ?
C37 C36 H36 126.7 . . ?
N33 C37 C36 106.5(5) . . ?
N33 C37 H37 126.7 . . ?
C36 C37 H37 126.7 . . ?
C25 S38 C39 106.5(3) . . ?
S38 C39 H39 109.1 . . ?
C40 C39 S38 110.2(5) . . ?
C40 C39 H39 109.1 . . ?
C40 C39 C41 112.8(5) . . ?
C41 C39 S38 106.4(4) . . ?
C41 C39 H39 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F44A B42A F43A 106.8(8) . . ?
F45A B42A F43A 109.4(9) . . ?
F45A B42A F44A 113.4(10) . . ?
F45A B42A F46A 111.5(9) . . ?
F46A B42A F43A 110.9(10) . . ?
F46A B42A F44A 104.6(8) . . ?
F43C B42A F44C 115.6(15) . . ?
F43C B42A F45C 109.5(13) . . ?
F43C B42A F46C 108.5(12) . . ?
F44C B42A F45C 107.7(14) . . ?
F44C B42A F46C 110.3(15) . . ?
F46C B42A F45C 104.6(12) . . ?
F43B B42B F45B 109.5(13) . . ?
F43B B42B F46B 110.4(13) . . ?
F44B B42B F43B 113.1(13) . . ?
F44B B42B F45B 109.4(13) . . ?
F44B B42B F46B 106.9(13) . . ?
F45B B42B F46B 107.3(13) . . ?
F49A B47A F48A 113.2(10) . . ?
F50A B47A F48A 100.0(8) . . ?
F50A B47A F49A 109.2(9) . . ?
F51A B47A F48A 108.7(9) . . ?
F51A B47A F49A 109.3(9) . . ?
F51A B47A F50A 116.5(10) . . ?
F48B B47B F49B 107.2(11) . . ?
F48B B47B F50B 117.3(10) . . ?
F48B B47B F51B 110.3(10) . . ?
F49B B47B F50B 106.6(9) . . ?
F49B B47B F51B 110.1(10) . . ?
F51B B47B F50B 105.2(10) . . ?

####################################################################### 
# 
# 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_acn200a
_database_code_depnum_ccdc_archive 'CCDC 1976615'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1820(3)
_cell_length_b                   11.9797(2)
_cell_length_c                   15.8987(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.755(1)
_cell_angle_gamma                90.00
_cell_volume                     3788.32(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6770
_cell_measurement_temperature    200(2)
_cell_measurement_theta_min      4.29
_cell_measurement_theta_max      73.20
_exptl_absorpt_coefficient_mu    4.923
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15331
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.69
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5958
_reflns_number_total             7304
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7304
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0746P)²+5.4885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1585
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 two equally occupied orientations, which were modelled using the fixed 
 restraints C---S = 1.82(2), C---C = 1.52(2), 1,3-C---C---C = 2.48(2) and 
 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions are also disordered over 
 two sites, one of which was modelled using a common, fully occupied B atom. 
 The refined restraints B---F = 1.38(2) and F...F = 2.25(2) Å were applied 
 to those residues. Finally, the acetonitrile molecule is also disordered 
 and was refined with three sites with occupancies of 0.40, 0.40 and 0.20. 
 These were modelled with the fixed restraints C---C = 1.48(2), C---N = 
 1.15(2) and 1,3-C...N = 2.63(2) Å. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms 
 were placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38269 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38269 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.257933 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.257933 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38269 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38269 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.257933 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.257933 with sigma of 0.02
 C52A-C53A = C52B-C53B = C52C-C53C
 1.48 with sigma of 0.02
 C53A-N54A = C53B-N54B = C53C-N54C
 1.15 with sigma of 0.02
 C52A-N54A = C52B-N54B = C52C-N54C
 2.63 with sigma of 0.02
 S38-C39A = S38-C39B
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B
 2.83 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C39B(0.5) H39B(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) F43B(0.5) F44B(0.5) F45B(0.5)
 F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5) F51A(0.5) B47B(0.5)
 F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) C52A(0.4) H52A(0.4) H52B(0.4)
 H52C(0.4) C53A(0.4) N54A(0.4) C52B(0.4) H52D(0.4) H52E(0.4) H52F(0.4)
 C53B(0.4) N54B(0.4) C52C(0.2) H52G(0.2) H52H(0.2) H52I(0.2) C53C(0.2) N54C(0.2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C52C(H52G,H52H,H52I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22192(2) 0.60572(5) 0.05630(3) 0.02938(15) Uani 1 1 d . . .
N2 N 0.11584(13) 0.6298(2) 0.03229(18) 0.0281(6) Uani 1 1 d . . .
C3 C 0.08787(16) 0.7073(3) -0.0226(2) 0.0277(7) Uani 1 1 d . . .
C4 C 0.02141(16) 0.7390(3) -0.0319(2) 0.0312(7) Uani 1 1 d . . .
H4 H 0.0032 0.7938 -0.0724 0.037 Uiso 1 1 calc R . .
C5 C -0.01806(16) 0.6873(3) 0.0207(2) 0.0318(7) Uani 1 1 d . . .
C6 C 0.01027(18) 0.6053(3) 0.0789(2) 0.0342(8) Uani 1 1 d . . .
H6 H -0.0157 0.5686 0.1151 0.041 Uiso 1 1 calc R . .
C7 C 0.07674(16) 0.5803(3) 0.0815(2) 0.0296(7) Uani 1 1 d . . .
N8 N 0.13431(13) 0.7558(2) -0.06849(17) 0.0287(6) Uani 1 1 d . . .
N9 N 0.20118(13) 0.7331(3) -0.04215(19) 0.0326(6) Uani 1 1 d . . .
C10 C 0.23272(18) 0.7967(3) -0.0908(3) 0.0403(8) Uani 1 1 d . . .
H10 H 0.2802 0.7992 -0.0870 0.048 Uiso 1 1 calc R . .
C11 C 0.1877(2) 0.8595(4) -0.1483(3) 0.0441(9) Uani 1 1 d . . .
H11 H 0.1983 0.9110 -0.1894 0.053 Uiso 1 1 calc R . .
C12 C 0.12542(19) 0.8315(3) -0.1330(2) 0.0362(8) Uani 1 1 d . . .
H12 H 0.0837 0.8595 -0.1620 0.043 Uiso 1 1 calc R . .
N13 N 0.11114(14) 0.4996(2) 0.13683(19) 0.0321(6) Uani 1 1 d . . .
N14 N 0.17885(15) 0.4868(3) 0.13854(19) 0.0352(7) Uani 1 1 d . . .
C15 C 0.1960(2) 0.4019(3) 0.1903(3) 0.0437(9) Uani 1 1 d . . .
H15 H 0.2405 0.3734 0.2042 0.052 Uiso 1 1 calc R . .
C16 C 0.1409(2) 0.3587(4) 0.2223(3) 0.0490(10) Uani 1 1 d . . .
H16 H 0.1406 0.2976 0.2604 0.059 Uiso 1 1 calc R . .
C17 C 0.0877(2) 0.4232(3) 0.1870(3) 0.0417(9) Uani 1 1 d . . .
H17 H 0.0425 0.4157 0.1960 0.050 Uiso 1 1 calc R . .
S18 S -0.10319(4) 0.71365(8) 0.01973(7) 0.0422(2) Uani 1 1 d . . .
C19 C -0.11997(18) 0.8468(3) -0.0348(3) 0.0406(9) Uani 1 1 d . . .
H19 H -0.1036 0.8440 -0.0907 0.049 Uiso 1 1 calc R . .
C20 C -0.0854(2) 0.9411(4) 0.0183(3) 0.0574(12) Uani 1 1 d . . .
H20A H -0.0955 1.0118 -0.0121 0.086 Uiso 1 1 calc R . .
H20B H -0.0367 0.9286 0.0283 0.086 Uiso 1 1 calc R . .
H20C H -0.1014 0.9441 0.0731 0.086 Uiso 1 1 calc R . .
C21 C -0.1963(2) 0.8599(5) -0.0509(4) 0.0640(14) Uani 1 1 d . . .
H21A H -0.2125 0.8621 0.0038 0.096 Uiso 1 1 calc R . .
H21B H -0.2168 0.7966 -0.0847 0.096 Uiso 1 1 calc R . .
H21C H -0.2086 0.9294 -0.0821 0.096 Uiso 1 1 calc R . .
N22 N 0.32489(13) 0.5817(2) 0.10806(17) 0.0266(6) Uani 1 1 d . . .
C23 C 0.36166(16) 0.5042(3) 0.0764(2) 0.0267(6) Uani 1 1 d . . .
C24 C 0.42729(17) 0.4818(3) 0.1090(2) 0.0324(7) Uani 1 1 d . . .
H24 H 0.4517 0.4263 0.0845 0.039 Uiso 1 1 calc R . .
C25 C 0.45743(16) 0.5439(3) 0.1803(2) 0.0327(7) Uani 1 1 d D A .
C26 C 0.42044(17) 0.6263(3) 0.2135(2) 0.0324(7) Uani 1 1 d . . .
H26 H 0.4396 0.6701 0.2612 0.039 Uiso 1 1 calc R . .
C27 C 0.35476(16) 0.6413(3) 0.1740(2) 0.0269(6) Uani 1 1 d . . .
N28 N 0.32480(13) 0.4488(2) 0.00530(18) 0.0294(6) Uani 1 1 d . . .
N29 N 0.25916(13) 0.4788(2) -0.02180(18) 0.0299(6) Uani 1 1 d . . .
C30 C 0.23821(18) 0.4170(3) -0.0898(2) 0.0356(8) Uani 1 1 d . . .
H30 H 0.1942 0.4200 -0.1224 0.043 Uiso 1 1 calc R . .
C31 C 0.2894(2) 0.3464(4) -0.1076(3) 0.0456(10) Uani 1 1 d . . .
H31 H 0.2868 0.2936 -0.1526 0.055 Uiso 1 1 calc R . .
C32 C 0.3439(2) 0.3698(3) -0.0464(3) 0.0417(9) Uani 1 1 d . . .
H32 H 0.3872 0.3367 -0.0412 0.050 Uiso 1 1 calc R . .
N33 N 0.31203(14) 0.7235(2) 0.19934(18) 0.0305(6) Uani 1 1 d . . .
N34 N 0.24768(14) 0.7308(3) 0.15537(19) 0.0336(6) Uani 1 1 d . . .
C35 C 0.2216(2) 0.8179(3) 0.1887(3) 0.0411(9) Uani 1 1 d . . .
H35 H 0.1769 0.8439 0.1710 0.049 Uiso 1 1 calc R . .
C36 C 0.2677(2) 0.8668(3) 0.2527(3) 0.0435(9) Uani 1 1 d . . .
H36 H 0.2607 0.9305 0.2857 0.052 Uiso 1 1 calc R . .
C37 C 0.32467(19) 0.8055(3) 0.2587(2) 0.0378(8) Uani 1 1 d . . .
H37 H 0.3655 0.8176 0.2971 0.045 Uiso 1 1 calc R . .
S38 S 0.54008(5) 0.50783(9) 0.22236(7) 0.0502(3) Uani 1 1 d D . .
C39A C 0.5660(4) 0.5960(7) 0.3143(5) 0.034(2) Uiso 0.50 1 d PD A 1
H39A H 0.5284 0.6036 0.3477 0.041 Uiso 0.50 1 calc PR A 1
C40A C 0.5846(6) 0.7109(8) 0.2830(7) 0.058(3) Uiso 0.50 1 d PD A 1
H40A H 0.5449 0.7448 0.2482 0.087 Uiso 0.50 1 calc PR A 1
H40B H 0.6202 0.7025 0.2484 0.087 Uiso 0.50 1 calc PR A 1
H40C H 0.6006 0.7589 0.3321 0.087 Uiso 0.50 1 calc PR A 1
C41A C 0.6266(4) 0.5425(8) 0.3694(6) 0.045(2) Uiso 0.50 1 d PD A 1
H41A H 0.6138 0.4696 0.3895 0.067 Uiso 0.50 1 calc PR A 1
H41B H 0.6425 0.5907 0.4185 0.067 Uiso 0.50 1 calc PR A 1
H41C H 0.6626 0.5328 0.3356 0.067 Uiso 0.50 1 calc PR A 1
C39B C 0.5685(4) 0.6235(7) 0.2973(6) 0.038(2) Uiso 0.50 1 d PD A 2
H39B H 0.5350 0.6342 0.3363 0.046 Uiso 0.50 1 calc PR A 2
C40B C 0.5764(5) 0.7302(8) 0.2524(7) 0.055(3) Uiso 0.50 1 d PD A 2
H40D H 0.5329 0.7525 0.2193 0.083 Uiso 0.50 1 calc PR A 2
H40E H 0.6090 0.7202 0.2139 0.083 Uiso 0.50 1 calc PR A 2
H40F H 0.5923 0.7883 0.2944 0.083 Uiso 0.50 1 calc PR A 2
C41B C 0.6336(5) 0.5796(9) 0.3486(7) 0.060(3) Uiso 0.50 1 d PD A 2
H41D H 0.6251 0.5080 0.3747 0.090 Uiso 0.50 1 calc PR A 2
H41E H 0.6509 0.6333 0.3934 0.090 Uiso 0.50 1 calc PR A 2
H41F H 0.6667 0.5690 0.3108 0.090 Uiso 0.50 1 calc PR A 2
B42 B 0.4393(2) 0.7662(4) 0.4753(3) 0.0436(10) Uani 1 1 d D . .
F43A F 0.4945(2) 0.8160(4) 0.5279(3) 0.0431(12) Uiso 0.50 1 d PD B 1
F44A F 0.3858(3) 0.8368(5) 0.4544(3) 0.0481(13) Uiso 0.50 1 d PD B 1
F45A F 0.4153(5) 0.6815(8) 0.5198(6) 0.110(4) Uiso 0.50 1 d PD B 1
F46A F 0.4646(3) 0.7286(5) 0.4048(3) 0.0632(15) Uiso 0.50 1 d PD B 1
F43B F 0.5026(5) 0.7990(9) 0.5038(7) 0.123(4) Uiso 0.50 1 d PD B 2
F44B F 0.4038(3) 0.8635(5) 0.4426(4) 0.0588(16) Uiso 0.50 1 d PD B 2
F45B F 0.4132(4) 0.7109(7) 0.5388(5) 0.076(2) Uiso 0.50 1 d PD B 2
F46B F 0.4394(4) 0.6880(6) 0.4108(4) 0.0729(17) Uiso 0.50 1 d PD B 2
B47A B 0.0750(5) 0.9853(9) 0.2283(6) 0.037(3) Uiso 0.50 1 d PD C 1
F48A F 0.1388(3) 1.0345(5) 0.2245(4) 0.0484(16) Uiso 0.50 1 d PD C 1
F49A F 0.0206(3) 1.0593(5) 0.2047(4) 0.0531(17) Uiso 0.50 1 d PD C 1
F50A F 0.0700(3) 0.9399(6) 0.3040(4) 0.0542(18) Uiso 0.50 1 d PD C 1
F51A F 0.0662(3) 0.8981(5) 0.1753(4) 0.0584(17) Uiso 0.50 1 d PD C 1
B47B B 0.0803(5) 1.0118(9) 0.2297(6) 0.033(3) Uiso 0.50 1 d PD D 2
F48B F 0.1388(3) 1.0682(6) 0.2360(4) 0.0571(18) Uiso 0.50 1 d PD D 2
F49B F 0.0309(3) 1.0909(6) 0.2138(4) 0.0572(18) Uiso 0.50 1 d PD D 2
F50B F 0.0823(3) 0.9679(5) 0.3139(3) 0.0473(16) Uiso 0.50 1 d PD D 2
F51B F 0.0745(3) 0.9334(6) 0.1625(4) 0.0594(17) Uiso 0.50 1 d PD D 2
C52A C 0.5584(8) 0.569(2) 0.5897(14) 0.072(7) Uiso 0.40 1 d PD E 1
H52A H 0.5517 0.6480 0.5752 0.109 Uiso 0.40 1 calc PR E 1
H52B H 0.5276 0.5467 0.6284 0.109 Uiso 0.40 1 calc PR E 1
H52C H 0.5492 0.5238 0.5376 0.109 Uiso 0.40 1 calc PR E 1
C53A C 0.6286(9) 0.551(2) 0.6321(14) 0.053(6) Uiso 0.40 1 d PD E 1
N54A N 0.6793(7) 0.5284(12) 0.6725(9) 0.068(3) Uiso 0.40 1 d PD E 1
C52B C 0.5647(8) 0.556(2) 0.5750(15) 0.057(5) Uiso 0.40 1 d PD F 2
H52D H 0.5581 0.6074 0.5266 0.085 Uiso 0.40 1 calc PR F 2
H52E H 0.5374 0.5795 0.6172 0.085 Uiso 0.40 1 calc PR F 2
H52F H 0.5512 0.4803 0.5549 0.085 Uiso 0.40 1 calc PR F 2
C53B C 0.6363(7) 0.5548(17) 0.6147(11) 0.054(5) Uiso 0.40 1 d PD F 2
N54B N 0.6899(7) 0.5634(15) 0.6473(11) 0.088(4) Uiso 0.40 1 d PD F 2
C52C C 0.5778(15) 0.566(3) 0.5508(15) 0.066(9) Uiso 0.20 1 d PD G 3
H52G H 0.5474 0.5018 0.5479 0.098 Uiso 0.20 1 calc PR G 3
H52H H 0.6085 0.5560 0.5098 0.098 Uiso 0.20 1 calc PR G 3
H52I H 0.5515 0.6343 0.5372 0.098 Uiso 0.20 1 calc PR G 3
C53C C 0.6179(14) 0.575(3) 0.6395(17) 0.057(10) Uiso 0.20 1 d PD G 3
N54C N 0.6664(11) 0.576(2) 0.6901(13) 0.061(5) Uiso 0.20 1 d PD G 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 N2 2.130(3) . ?
Fe1 N9 2.175(3) . ?
Fe1 N14 2.209(3) . ?
Fe1 N22 2.121(3) . ?
Fe1 N29 2.176(3) . ?
Fe1 N34 2.173(3) . ?
N2 C3 1.332(4) . ?
N2 C7 1.341(4) . ?
C3 C4 1.378(4) . ?
C3 N8 1.408(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(5) . ?
C5 C6 1.402(5) . ?
C5 S18 1.744(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.368(5) . ?
C7 N13 1.408(4) . ?
N8 N9 1.371(4) . ?
N8 C12 1.357(5) . ?
N9 C10 1.323(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.371(4) . ?
N13 C17 1.352(5) . ?
N14 C15 1.318(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(6) . ?
C17 H17 0.9500 . ?
S18 C19 1.819(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.508(6) . ?
C19 C21 1.527(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.339(4) . ?
N22 C27 1.327(4) . ?
C23 C24 1.365(5) . ?
C23 N28 1.409(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.405(5) . ?
C25 C26 1.394(5) . ?
C25 S38 1.743(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(5) . ?
C27 N33 1.411(4) . ?
N28 N29 1.370(4) . ?
N28 C32 1.351(5) . ?
N29 C30 1.320(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.369(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.369(4) . ?
N33 C37 1.357(5) . ?
N34 C35 1.319(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.354(5) . ?
C37 H37 0.9500 . ?
S38 C39A 1.808(7) . ?
S38 C39B 1.854(8) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.532(11) . ?
C39A C41A 1.520(10) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.486(12) . ?
C39B C41B 1.518(11) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
B42 F43A 1.408(6) . ?
B42 F44A 1.368(7) . ?
B42 F45A 1.371(9) . ?
B42 F46A 1.382(7) . ?
B42 F43B 1.339(9) . ?
B42 F44B 1.420(7) . ?
B42 F45B 1.383(8) . ?
B42 F46B 1.387(7) . ?
B47A F48A 1.427(11) . ?
B47A F49A 1.411(11) . ?
B47A F50A 1.341(11) . ?
B47A F51A 1.335(11) . ?
B47B F48B 1.349(11) . ?
B47B F49B 1.369(10) . ?
B47B F50B 1.432(10) . ?
B47B F51B 1.413(11) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C53A 1.479(14) . ?
C53A N54A 1.142(13) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B C53B 1.474(13) . ?
C53B N54B 1.122(13) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C C53C 1.504(17) . ?
C53C N54C 1.158(17) . ?

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
N2 Fe1 N9 73.19(10) . . ?
N2 Fe1 N14 73.09(11) . . ?
N2 Fe1 N29 115.24(10) . . ?
N2 Fe1 N34 98.40(11) . . ?
N9 Fe1 N14 146.23(10) . . ?
N9 Fe1 N29 97.04(11) . . ?
N22 Fe1 N2 167.68(11) . . ?
N22 Fe1 N9 115.52(11) . . ?
N22 Fe1 N14 98.09(11) . . ?
N22 Fe1 N29 73.51(10) . . ?
N22 Fe1 N34 73.38(11) . . ?
N29 Fe1 N14 95.50(11) . . ?
N34 Fe1 N9 91.77(12) . . ?
N34 Fe1 N14 94.91(12) . . ?
N34 Fe1 N29 146.35(10) . . ?
C3 N2 Fe1 120.9(2) . . ?
C3 N2 C7 117.7(3) . . ?
C7 N2 Fe1 120.6(2) . . ?
N2 C3 C4 124.0(3) . . ?
N2 C3 N8 112.4(3) . . ?
C4 C3 N8 123.5(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.3(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 S18 125.2(3) . . ?
C6 C5 S18 115.1(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.5(3) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 123.8(3) . . ?
N2 C7 N13 113.1(3) . . ?
C6 C7 N13 123.1(3) . . ?
N9 N8 C3 117.9(3) . . ?
C12 N8 C3 130.8(3) . . ?
C12 N8 N9 111.1(3) . . ?
N8 N9 Fe1 114.7(2) . . ?
C10 N9 Fe1 140.5(2) . . ?
C10 N9 N8 104.7(3) . . ?
N9 C10 H10 124.2 . . ?
N9 C10 C11 111.7(3) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 H11 127.2 . . ?
C12 C11 C10 105.6(3) . . ?
C12 C11 H11 127.2 . . ?
N8 C12 C11 106.9(3) . . ?
N8 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 118.3(3) . . ?
C17 N13 C7 130.4(3) . . ?
C17 N13 N14 111.1(3) . . ?
N13 N14 Fe1 114.0(2) . . ?
C15 N14 Fe1 141.2(3) . . ?
C15 N14 N13 104.8(3) . . ?
N14 C15 H15 124.1 . . ?
N14 C15 C16 111.8(4) . . ?
C16 C15 H15 124.1 . . ?
C15 C16 H16 127.5 . . ?
C17 C16 C15 105.1(4) . . ?
C17 C16 H16 127.5 . . ?
N13 C17 C16 107.2(4) . . ?
N13 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C5 S18 C19 105.49(17) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 111.0(3) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 112.1(4) . . ?
C21 C19 S18 105.7(3) . . ?
C21 C19 H19 109.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.1(2) . . ?
C27 N22 Fe1 121.2(2) . . ?
C27 N22 C23 117.7(3) . . ?
N22 C23 C24 123.9(3) . . ?
N22 C23 N28 112.2(3) . . ?
C24 C23 N28 124.0(3) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.5(3) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 S38 115.7(3) . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 S38 124.7(3) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.1(3) . . ?
C27 C26 H26 121.4 . . ?
N22 C27 C26 124.2(3) . . ?
N22 C27 N33 112.5(3) . . ?
C26 C27 N33 123.3(3) . . ?
N29 N28 C23 118.6(3) . . ?
C32 N28 C23 130.6(3) . . ?
C32 N28 N29 110.7(3) . . ?
N28 N29 Fe1 114.4(2) . . ?
C30 N29 Fe1 140.0(2) . . ?
C30 N29 N28 105.6(3) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 111.1(3) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 127.3 . . ?
C32 C31 C30 105.3(3) . . ?
C32 C31 H31 127.3 . . ?
N28 C32 C31 107.3(3) . . ?
N28 C32 H32 126.3 . . ?
C31 C32 H32 126.3 . . ?
N34 N33 C27 118.2(3) . . ?
C37 N33 C27 130.7(3) . . ?
C37 N33 N34 111.0(3) . . ?
N33 N34 Fe1 114.5(2) . . ?
C35 N34 Fe1 140.7(3) . . ?
C35 N34 N33 104.8(3) . . ?
N34 C35 H35 124.3 . . ?
N34 C35 C36 111.4(3) . . ?
C36 C35 H35 124.3 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.2(3) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 H37 126.7 . . ?
C36 C37 N33 106.6(3) . . ?
C36 C37 H37 126.7 . . ?
C25 S38 C39A 107.0(3) . . ?
C25 S38 C39B 103.5(3) . . ?
S38 C39A H39A 109.9 . . ?
C40A C39A S38 108.3(6) . . ?
C40A C39A H39A 109.9 . . ?
C41A C39A S38 108.3(6) . . ?
C41A C39A H39A 109.9 . . ?
C41A C39A C40A 110.4(7) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38 C39B H39B 109.0 . . ?
C40B C39B S38 112.4(6) . . ?
C40B C39B H39B 109.0 . . ?
C40B C39B C41B 113.7(8) . . ?
C41B C39B S38 103.4(6) . . ?
C41B C39B H39B 109.0 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F44A B42 F43A 113.2(5) . . ?
F44A B42 F45A 104.4(6) . . ?
F44A B42 F46A 112.9(5) . . ?
F45A B42 F43A 108.7(6) . . ?
F45A B42 F46A 112.9(6) . . ?
F46A B42 F43A 104.8(5) . . ?
F43B B42 F44B 105.9(6) . . ?
F43B B42 F45B 110.6(6) . . ?
F43B B42 F46B 109.2(6) . . ?
F45B B42 F44B 115.4(5) . . ?
F45B B42 F46B 105.3(6) . . ?
F46B B42 F44B 110.3(5) . . ?
F49A B47A F48A 113.4(8) . . ?
F50A B47A F48A 114.3(8) . . ?
F50A B47A F49A 108.7(8) . . ?
F51A B47A F48A 108.7(8) . . ?
F51A B47A F49A 108.0(8) . . ?
F51A B47A F50A 103.1(8) . . ?
F48B B47B F49B 105.5(8) . . ?
F48B B47B F50B 103.3(7) . . ?
F48B B47B F51B 110.4(7) . . ?
F49B B47B F50B 109.3(7) . . ?
F49B B47B F51B 110.9(7) . . ?
F51B B47B F50B 116.6(8) . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C53A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N54A C53A C52A 171(3) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B C52B H52D 109.5 . . ?
C53B C52B H52E 109.5 . . ?
C53B C52B H52F 109.5 . . ?
N54B C53B C52B 174(2) . . ?
C53C C52C H52G 109.5 . . ?
C53C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C53C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N54C C53C C52C 155(3) . . ?

####################################################################### 
# 
# 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_acn180a
_database_code_depnum_ccdc_archive 'CCDC 1976614'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate acetonitrile solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H33 B2 F8 Fe N11 S2'
_chemical_formula_weight         841.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.1798(3)
_cell_length_b                   11.9656(2)
_cell_length_c                   15.8427(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.664(1)
_cell_angle_gamma                90.00
_cell_volume                     3771.15(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6755
_cell_measurement_temperature    180(2)
_cell_measurement_theta_min      4.29
_cell_measurement_theta_max      73.32
_exptl_absorpt_coefficient_mu    4.946
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15228
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.74
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5980
_reflns_number_total             7276
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7276
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0698P)²+4.7271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the isopropyl substitutents on the complex cation is disordered over 
 two equally occupied orientations, which were modelled using the fixed 
 restraints C---S = 1.82(2), C---C = 1.52(2), 1,3-C---C---C = 2.48(2) and 
 1,3-C---S---C = 2.83(2) Å. Both BF₄⁻ ions are also disordered over 
 two sites, one of which was modelled using a common, fully occupied B atom. 
 The refined restraints B---F = 1.39(2) and F...F = 2.27(2) Å were applied 
 to those residues. Finally, the acetonitrile molecule is also disordered 
 and was refined with three sites with occupancies of 0.40, 0.40 and 0.20. 
 These were modelled with the fixed restraints C---C = 1.48(2), C---N = 
 1.15(2) and 1,3-C...N = 2.63(2) Å. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms 
 were placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38514 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38514 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.261934 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.261934 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38514 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38514 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.261934 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.261934 with sigma of 0.02
 C52A-C53A = C52B-C53B = C52C-C53C
 1.48 with sigma of 0.02
 C53A-N54A = C53B-N54B = C53C-N54C
 1.15 with sigma of 0.02
 C52A-N54A = C52B-N54B = C52C-N54C
 2.63 with sigma of 0.02
 S38-C39A = S38-C39B
 1.82 with sigma of 0.02
 C39A-C40A = C39A-C41A = C39B-C40B = C39B-C41B
 1.52 with sigma of 0.02
 C40A-C41A = C40B-C41B
 2.48 with sigma of 0.02
 C25-C39A = C25-C39B
 2.83 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C39B(0.5) H39B(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41B(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) F43B(0.5) F44B(0.5) F45B(0.5)
 F46B(0.5) B47A(0.5) F48A(0.5) F49A(0.5) F50A(0.5) F51A(0.5) B47B(0.5)
 F48B(0.5) F49B(0.5) F50B(0.5) F51B(0.5) C52A(0.4) H52A(0.4) H52B(0.4)
 H52C(0.4) C53A(0.4) N54A(0.4) C52B(0.4) H52D(0.4) H52E(0.4) H52F(0.4)
 C53B(0.4) N54B(0.4) C52C(0.2) H52G(0.2) H52H(0.2) H52I(0.2) C53C(0.2) N54C(0.2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B)
4.b Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C52C(H52G,H52H,H52I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22191(2) 0.60519(4) 0.05621(3) 0.02614(14) Uani 1 1 d . . .
N2 N 0.11592(13) 0.6295(2) 0.03261(17) 0.0255(5) Uani 1 1 d . . .
C3 C 0.08808(15) 0.7071(3) -0.02246(19) 0.0245(6) Uani 1 1 d . . .
C4 C 0.02155(15) 0.7390(3) -0.0319(2) 0.0279(7) Uani 1 1 d . . .
H4 H 0.0035 0.7940 -0.0726 0.033 Uiso 1 1 calc R . .
C5 C -0.01798(16) 0.6871(3) 0.0207(2) 0.0294(7) Uani 1 1 d . . .
C6 C 0.01043(17) 0.6050(3) 0.0791(2) 0.0309(7) Uani 1 1 d . . .
H6 H -0.0156 0.5684 0.1155 0.037 Uiso 1 1 calc R . .
C7 C 0.07682(16) 0.5796(3) 0.0818(2) 0.0272(7) Uani 1 1 d . . .
N8 N 0.13451(13) 0.7560(2) -0.06866(17) 0.0256(5) Uani 1 1 d . . .
N9 N 0.20133(13) 0.7332(2) -0.04207(18) 0.0291(6) Uani 1 1 d . . .
C10 C 0.23302(17) 0.7971(3) -0.0907(2) 0.0365(8) Uani 1 1 d . . .
H10 H 0.2805 0.7997 -0.0868 0.044 Uiso 1 1 calc R . .
C11 C 0.18794(19) 0.8603(3) -0.1485(3) 0.0397(8) Uani 1 1 d . . .
H11 H 0.1985 0.9121 -0.1896 0.048 Uiso 1 1 calc R . .
C12 C 0.12565(17) 0.8317(3) -0.1333(2) 0.0318(7) Uani 1 1 d . . .
H12 H 0.0839 0.8596 -0.1624 0.038 Uiso 1 1 calc R . .
N13 N 0.11114(13) 0.4989(2) 0.13705(18) 0.0288(6) Uani 1 1 d . . .
N14 N 0.17882(14) 0.4860(2) 0.13858(18) 0.0311(6) Uani 1 1 d . . .
C15 C 0.19571(19) 0.4006(3) 0.1905(2) 0.0386(8) Uani 1 1 d . . .
H15 H 0.2401 0.3721 0.2044 0.046 Uiso 1 1 calc R . .
C16 C 0.1408(2) 0.3570(3) 0.2227(3) 0.0444(9) Uani 1 1 d . . .
H16 H 0.1405 0.2958 0.2608 0.053 Uiso 1 1 calc R . .
C17 C 0.08740(19) 0.4220(3) 0.1872(2) 0.0373(8) Uani 1 1 d . . .
H17 H 0.0422 0.4145 0.1961 0.045 Uiso 1 1 calc R . .
S18 S -0.10311(4) 0.71344(8) 0.01997(6) 0.0372(2) Uani 1 1 d . . .
C19 C -0.11977(17) 0.8468(3) -0.0345(3) 0.0372(8) Uani 1 1 d . . .
H19 H -0.1035 0.8440 -0.0907 0.045 Uiso 1 1 calc R . .
C20 C -0.0850(2) 0.9409(4) 0.0188(3) 0.0515(10) Uani 1 1 d . . .
H20A H -0.0944 1.0117 -0.0120 0.077 Uiso 1 1 calc R . .
H20B H -0.0364 0.9275 0.0296 0.077 Uiso 1 1 calc R . .
H20C H -0.1016 0.9447 0.0734 0.077 Uiso 1 1 calc R . .
C21 C -0.1961(2) 0.8600(4) -0.0503(3) 0.0571(12) Uani 1 1 d . . .
H21A H -0.2121 0.8625 0.0047 0.086 Uiso 1 1 calc R . .
H21B H -0.2167 0.7965 -0.0839 0.086 Uiso 1 1 calc R . .
H21C H -0.2083 0.9296 -0.0817 0.086 Uiso 1 1 calc R . .
N22 N 0.32482(12) 0.5806(2) 0.10802(16) 0.0244(5) Uani 1 1 d . . .
C23 C 0.36136(15) 0.5031(3) 0.07588(19) 0.0243(6) Uani 1 1 d . . .
C24 C 0.42722(16) 0.4805(3) 0.1087(2) 0.0291(7) Uani 1 1 d . . .
H24 H 0.4516 0.4248 0.0841 0.035 Uiso 1 1 calc R . .
C25 C 0.45730(16) 0.5426(3) 0.1800(2) 0.0303(7) Uani 1 1 d D A .
C26 C 0.42046(16) 0.6253(3) 0.2135(2) 0.0287(7) Uani 1 1 d . . .
H26 H 0.4398 0.6691 0.2613 0.034 Uiso 1 1 calc R . .
C27 C 0.35456(15) 0.6408(3) 0.1739(2) 0.0244(6) Uani 1 1 d . . .
N28 N 0.32469(13) 0.4479(2) 0.00463(17) 0.0265(6) Uani 1 1 d . . .
N29 N 0.25892(12) 0.4783(2) -0.02219(17) 0.0270(6) Uani 1 1 d . . .
C30 C 0.23803(17) 0.4162(3) -0.0905(2) 0.0320(7) Uani 1 1 d . . .
H30 H 0.1940 0.4193 -0.1231 0.038 Uiso 1 1 calc R . .
C31 C 0.28882(19) 0.3454(3) -0.1087(2) 0.0409(9) Uani 1 1 d . . .
H31 H 0.2861 0.2926 -0.1539 0.049 Uiso 1 1 calc R . .
C32 C 0.34364(19) 0.3684(3) -0.0472(2) 0.0382(8) Uani 1 1 d . . .
H32 H 0.3868 0.3348 -0.0420 0.046 Uiso 1 1 calc R . .
N33 N 0.31226(13) 0.7227(2) 0.19968(17) 0.0275(6) Uani 1 1 d . . .
N34 N 0.24779(13) 0.7301(2) 0.15556(18) 0.0303(6) Uani 1 1 d . . .
C35 C 0.22163(19) 0.8182(3) 0.1889(2) 0.0368(8) Uani 1 1 d . . .
H35 H 0.1771 0.8445 0.1711 0.044 Uiso 1 1 calc R . .
C36 C 0.2679(2) 0.8669(3) 0.2533(3) 0.0396(8) Uani 1 1 d . . .
H36 H 0.2611 0.9307 0.2865 0.048 Uiso 1 1 calc R . .
C37 C 0.32487(18) 0.8048(3) 0.2591(2) 0.0337(7) Uani 1 1 d . . .
H37 H 0.3658 0.8167 0.2975 0.040 Uiso 1 1 calc R . .
S38 S 0.53996(4) 0.50661(9) 0.22200(7) 0.0446(3) Uani 1 1 d D . .
C39A C 0.5662(4) 0.5970(7) 0.3134(5) 0.031(2) Uiso 0.50 1 d PD A 1
H39A H 0.5290 0.6047 0.3475 0.037 Uiso 0.50 1 calc PR A 1
C40A C 0.5840(5) 0.7109(8) 0.2812(7) 0.053(3) Uiso 0.50 1 d PD A 1
H40A H 0.5441 0.7441 0.2465 0.079 Uiso 0.50 1 calc PR A 1
H40B H 0.6194 0.7023 0.2462 0.079 Uiso 0.50 1 calc PR A 1
H40C H 0.6001 0.7596 0.3301 0.079 Uiso 0.50 1 calc PR A 1
C41A C 0.6273(4) 0.5439(7) 0.3681(5) 0.0387(18) Uiso 0.50 1 d PD A 1
H41A H 0.6150 0.4708 0.3885 0.058 Uiso 0.50 1 calc PR A 1
H41B H 0.6434 0.5923 0.4172 0.058 Uiso 0.50 1 calc PR A 1
H41C H 0.6631 0.5346 0.3337 0.058 Uiso 0.50 1 calc PR A 1
C39B C 0.5683(4) 0.6223(7) 0.2968(5) 0.035(2) Uiso 0.50 1 d PD A 2
H39B H 0.5348 0.6326 0.3360 0.041 Uiso 0.50 1 calc PR A 2
C40B C 0.5764(5) 0.7299(8) 0.2531(6) 0.046(2) Uiso 0.50 1 d PD A 2
H40D H 0.5331 0.7527 0.2199 0.070 Uiso 0.50 1 calc PR A 2
H40E H 0.6093 0.7209 0.2146 0.070 Uiso 0.50 1 calc PR A 2
H40F H 0.5921 0.7873 0.2959 0.070 Uiso 0.50 1 calc PR A 2
C41B C 0.6341(5) 0.5797(9) 0.3488(6) 0.052(2) Uiso 0.50 1 d PD A 2
H41D H 0.6261 0.5080 0.3753 0.078 Uiso 0.50 1 calc PR A 2
H41E H 0.6509 0.6341 0.3936 0.078 Uiso 0.50 1 calc PR A 2
H41F H 0.6674 0.5698 0.3110 0.078 Uiso 0.50 1 calc PR A 2
B42 B 0.4392(2) 0.7658(4) 0.4765(3) 0.0393(9) Uani 1 1 d D . .
F43A F 0.4945(2) 0.8160(4) 0.5290(3) 0.0374(11) Uiso 0.50 1 d PD B 1
F44A F 0.3859(3) 0.8365(4) 0.4553(3) 0.0415(12) Uiso 0.50 1 d PD B 1
F45A F 0.4155(5) 0.6808(8) 0.5213(6) 0.098(3) Uiso 0.50 1 d PD B 1
F46A F 0.4644(3) 0.7272(5) 0.4052(3) 0.0536(13) Uiso 0.50 1 d PD B 1
F43B F 0.5017(4) 0.8017(8) 0.5063(6) 0.103(3) Uiso 0.50 1 d PD B 2
F44B F 0.4025(3) 0.8622(5) 0.4431(4) 0.0527(15) Uiso 0.50 1 d PD B 2
F45B F 0.4130(4) 0.7086(7) 0.5393(5) 0.069(2) Uiso 0.50 1 d PD B 2
F46B F 0.4406(3) 0.6886(5) 0.4109(4) 0.0645(15) Uiso 0.50 1 d PD B 2
B47A B 0.0752(5) 0.9853(9) 0.2281(6) 0.035(3) Uiso 0.50 1 d PD C 1
F48A F 0.1390(3) 1.0345(5) 0.2243(3) 0.0413(14) Uiso 0.50 1 d PD C 1
F49A F 0.0209(3) 1.0597(5) 0.2048(4) 0.0457(16) Uiso 0.50 1 d PD C 1
F50A F 0.0698(3) 0.9393(5) 0.3043(3) 0.0471(16) Uiso 0.50 1 d PD C 1
F51A F 0.0662(3) 0.8980(5) 0.1748(4) 0.0510(15) Uiso 0.50 1 d PD C 1
B47B B 0.0800(5) 1.0096(9) 0.2289(6) 0.031(3) Uiso 0.50 1 d PD D 2
F48B F 0.1387(3) 1.0665(5) 0.2353(4) 0.0509(17) Uiso 0.50 1 d PD D 2
F49B F 0.0305(3) 1.0894(5) 0.2129(4) 0.0516(18) Uiso 0.50 1 d PD D 2
F50B F 0.0821(3) 0.9660(5) 0.3134(3) 0.0415(15) Uiso 0.50 1 d PD D 2
F51B F 0.0743(3) 0.9310(5) 0.1617(4) 0.0518(15) Uiso 0.50 1 d PD D 2
C52A C 0.5584(7) 0.5666(17) 0.5896(12) 0.062(6) Uiso 0.40 1 d PD E 1
H52A H 0.5570 0.6256 0.5465 0.093 Uiso 0.40 1 calc PR E 1
H52B H 0.5304 0.5882 0.6318 0.093 Uiso 0.40 1 calc PR E 1
H52C H 0.5414 0.4968 0.5617 0.093 Uiso 0.40 1 calc PR E 1
C53A C 0.6284(8) 0.5503(16) 0.6330(11) 0.042(4) Uiso 0.40 1 d PD E 1
N54A N 0.6794(6) 0.5291(11) 0.6730(8) 0.059(3) Uiso 0.40 1 d PD E 1
C52B C 0.5652(7) 0.5564(16) 0.5731(14) 0.048(4) Uiso 0.40 1 d PD F 2
H52D H 0.5536 0.6309 0.5493 0.072 Uiso 0.40 1 calc PR F 2
H52E H 0.5366 0.5383 0.6155 0.072 Uiso 0.40 1 calc PR F 2
H52F H 0.5582 0.5010 0.5269 0.072 Uiso 0.40 1 calc PR F 2
C53B C 0.6365(6) 0.5551(14) 0.6147(9) 0.046(4) Uiso 0.40 1 d PD F 2
N54B N 0.6894(6) 0.5615(13) 0.6493(9) 0.076(4) Uiso 0.40 1 d PD F 2
C52C C 0.5773(14) 0.567(3) 0.5499(15) 0.067(10) Uiso 0.20 1 d PD G 3
H52G H 0.5294 0.5737 0.5534 0.101 Uiso 0.20 1 calc PR G 3
H52H H 0.5855 0.4948 0.5242 0.101 Uiso 0.20 1 calc PR G 3
H52I H 0.5904 0.6276 0.5144 0.101 Uiso 0.20 1 calc PR G 3
C53C C 0.6179(14) 0.574(3) 0.6378(18) 0.058(10) Uiso 0.20 1 d PD G 3
N54C N 0.6665(10) 0.576(2) 0.6888(12) 0.055(5) Uiso 0.20 1 d PD G 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 N2 2.128(3) . ?
Fe1 N9 2.174(3) . ?
Fe1 N14 2.208(3) . ?
Fe1 N22 2.122(3) . ?
Fe1 N29 2.172(3) . ?
Fe1 N34 2.170(3) . ?
N2 C3 1.333(4) . ?
N2 C7 1.338(4) . ?
C3 C4 1.379(4) . ?
C3 N8 1.409(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(5) . ?
C5 C6 1.403(5) . ?
C5 S18 1.744(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.368(5) . ?
C7 N13 1.406(4) . ?
N8 N9 1.371(4) . ?
N8 C12 1.357(4) . ?
N9 C10 1.323(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.371(4) . ?
N13 C17 1.355(5) . ?
N14 C15 1.319(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(5) . ?
C17 H17 0.9500 . ?
S18 C19 1.818(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.509(6) . ?
C19 C21 1.526(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.337(4) . ?
N22 C27 1.326(4) . ?
C23 C24 1.370(4) . ?
C23 N28 1.406(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.402(5) . ?
C25 C26 1.395(5) . ?
C25 S38 1.743(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(4) . ?
C27 N33 1.405(4) . ?
N28 N29 1.373(4) . ?
N28 C32 1.352(4) . ?
N29 C30 1.322(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.372(4) . ?
N33 C37 1.354(4) . ?
N34 C35 1.327(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.359(5) . ?
C37 H37 0.9500 . ?
S38 C39A 1.814(7) . ?
S38 C39B 1.849(8) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.520(11) . ?
C39A C41A 1.523(10) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.484(11) . ?
C39B C41B 1.528(11) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
B42 F43A 1.411(6) . ?
B42 F44A 1.365(6) . ?
B42 F45A 1.371(9) . ?
B42 F46A 1.393(6) . ?
B42 F43B 1.341(9) . ?
B42 F44B 1.423(7) . ?
B42 F45B 1.385(8) . ?
B42 F46B 1.394(7) . ?
B47A F48A 1.425(11) . ?
B47A F49A 1.413(11) . ?
B47A F50A 1.348(11) . ?
B47A F51A 1.336(11) . ?
B47B F48B 1.356(11) . ?
B47B F49B 1.374(10) . ?
B47B F50B 1.430(10) . ?
B47B F51B 1.411(11) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A C53A 1.476(14) . ?
C53A N54A 1.143(13) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B C53B 1.478(13) . ?
C53B N54B 1.117(12) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C C53C 1.495(17) . ?
C53C N54C 1.162(17) . ?

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
N2 Fe1 N9 73.30(10) . . ?
N2 Fe1 N14 73.03(10) . . ?
N2 Fe1 N29 115.26(10) . . ?
N2 Fe1 N34 98.38(10) . . ?
N9 Fe1 N14 146.28(10) . . ?
N22 Fe1 N2 167.54(10) . . ?
N22 Fe1 N9 115.58(10) . . ?
N22 Fe1 N14 97.97(10) . . ?
N22 Fe1 N29 73.50(10) . . ?
N22 Fe1 N34 73.40(10) . . ?
N29 Fe1 N9 97.22(10) . . ?
N29 Fe1 N14 95.36(11) . . ?
N34 Fe1 N9 91.60(11) . . ?
N34 Fe1 N14 95.00(11) . . ?
N34 Fe1 N29 146.35(10) . . ?
C3 N2 Fe1 120.7(2) . . ?
C3 N2 C7 117.8(3) . . ?
C7 N2 Fe1 120.7(2) . . ?
N2 C3 C4 124.0(3) . . ?
N2 C3 N8 112.7(3) . . ?
C4 C3 N8 123.3(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.1(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 S18 125.2(3) . . ?
C6 C5 S18 115.1(3) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.8(3) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 123.6(3) . . ?
N2 C7 N13 113.1(3) . . ?
C6 C7 N13 123.3(3) . . ?
N9 N8 C3 117.6(3) . . ?
C12 N8 C3 130.9(3) . . ?
C12 N8 N9 111.3(3) . . ?
N8 N9 Fe1 114.8(2) . . ?
C10 N9 Fe1 140.4(2) . . ?
C10 N9 N8 104.7(3) . . ?
N9 C10 H10 124.2 . . ?
N9 C10 C11 111.6(3) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 H11 127.3 . . ?
C12 C11 C10 105.5(3) . . ?
C12 C11 H11 127.3 . . ?
N8 C12 C11 107.0(3) . . ?
N8 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 118.3(3) . . ?
C17 N13 C7 130.3(3) . . ?
C17 N13 N14 111.2(3) . . ?
N13 N14 Fe1 114.0(2) . . ?
C15 N14 Fe1 141.5(3) . . ?
C15 N14 N13 104.5(3) . . ?
N14 C15 H15 123.9 . . ?
N14 C15 C16 112.3(3) . . ?
C16 C15 H15 123.9 . . ?
C15 C16 H16 127.6 . . ?
C17 C16 C15 104.8(3) . . ?
C17 C16 H16 127.6 . . ?
N13 C17 C16 107.2(3) . . ?
N13 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C5 S18 C19 105.40(17) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 111.0(3) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 112.0(3) . . ?
C21 C19 S18 105.7(3) . . ?
C21 C19 H19 109.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 121.0(2) . . ?
C27 N22 Fe1 120.9(2) . . ?
C27 N22 C23 118.1(3) . . ?
N22 C23 C24 123.6(3) . . ?
N22 C23 N28 112.4(3) . . ?
C24 C23 N28 123.9(3) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.6(3) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 S38 115.7(3) . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 S38 124.6(3) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.1(3) . . ?
C27 C26 H26 121.4 . . ?
N22 C27 C26 123.8(3) . . ?
N22 C27 N33 113.0(3) . . ?
C26 C27 N33 123.1(3) . . ?
N29 N28 C23 118.4(3) . . ?
C32 N28 C23 130.8(3) . . ?
C32 N28 N29 110.8(3) . . ?
N28 N29 Fe1 114.55(19) . . ?
C30 N29 Fe1 140.2(2) . . ?
C30 N29 N28 105.3(3) . . ?
N29 C30 H30 124.3 . . ?
N29 C30 C31 111.4(3) . . ?
C31 C30 H30 124.3 . . ?
C30 C31 H31 127.3 . . ?
C32 C31 C30 105.3(3) . . ?
C32 C31 H31 127.3 . . ?
N28 C32 C31 107.2(3) . . ?
N28 C32 H32 126.4 . . ?
C31 C32 H32 126.4 . . ?
N34 N33 C27 117.9(3) . . ?
C37 N33 C27 130.9(3) . . ?
C37 N33 N34 111.0(3) . . ?
N33 N34 Fe1 114.7(2) . . ?
C35 N34 Fe1 140.6(2) . . ?
C35 N34 N33 104.8(3) . . ?
N34 C35 H35 124.4 . . ?
N34 C35 C36 111.2(3) . . ?
C36 C35 H35 124.4 . . ?
C35 C36 H36 127.0 . . ?
C37 C36 C35 106.1(3) . . ?
C37 C36 H36 127.0 . . ?
N33 C37 C36 106.9(3) . . ?
N33 C37 H37 126.5 . . ?
C36 C37 H37 126.5 . . ?
C25 S38 C39A 106.8(3) . . ?
C25 S38 C39B 103.5(3) . . ?
S38 C39A H39A 110.0 . . ?
C40A C39A S38 108.7(6) . . ?
C40A C39A H39A 110.0 . . ?
C40A C39A C41A 110.5(7) . . ?
C41A C39A S38 107.8(5) . . ?
C41A C39A H39A 110.0 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
S38 C39B H39B 108.8 . . ?
C40B C39B S38 113.4(6) . . ?
C40B C39B H39B 108.8 . . ?
C40B C39B C41B 112.8(7) . . ?
C41B C39B S38 104.1(6) . . ?
C41B C39B H39B 108.8 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
F43A B42 F44B 100.7(4) . . ?
F44A B42 F43A 113.2(4) . . ?
F44A B42 F45A 105.0(6) . . ?
F44A B42 F46A 112.7(4) . . ?
F44A B42 F44B 21.1(3) . . ?
F44A B42 F45B 95.9(5) . . ?
F44A B42 F46B 109.9(4) . . ?
F45A B42 F43A 108.7(5) . . ?
F45A B42 F46A 112.3(6) . . ?
F45A B42 F44B 126.0(6) . . ?
F45A B42 F45B 18.6(5) . . ?
F45A B42 F46B 86.9(5) . . ?
F46A B42 F43A 105.0(4) . . ?
F46A B42 F44B 101.9(4) . . ?
F46A B42 F46B 28.4(3) . . ?
F43B B42 F43A 18.3(5) . . ?
F43B B42 F44A 122.9(6) . . ?
F43B B42 F45A 116.3(7) . . ?
F43B B42 F46A 86.7(5) . . ?
F43B B42 F44B 105.8(6) . . ?
F43B B42 F45B 110.8(6) . . ?
F43B B42 F46B 109.9(6) . . ?
F45B B42 F43A 98.4(5) . . ?
F45B B42 F46A 130.9(6) . . ?
F45B B42 F44B 115.5(5) . . ?
F45B B42 F46B 105.4(5) . . ?
F46B B42 F43A 127.5(5) . . ?
F46B B42 F44B 109.6(4) . . ?
F49A B47A F48A 113.3(8) . . ?
F50A B47A F48A 114.6(8) . . ?
F50A B47A F49A 108.4(7) . . ?
F51A B47A F48A 109.0(8) . . ?
F51A B47A F49A 108.1(8) . . ?
F51A B47A F50A 102.9(8) . . ?
F48B B47B F49B 105.3(8) . . ?
F48B B47B F50B 103.0(7) . . ?
F48B B47B F51B 110.5(7) . . ?
F49B B47B F50B 109.4(7) . . ?
F49B B47B F51B 111.1(7) . . ?
F51B B47B F50B 116.7(8) . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C53A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N54A C53A C52A 172(2) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C53B C52B H52D 109.5 . . ?
C53B C52B H52E 109.5 . . ?
C53B C52B H52F 109.5 . . ?
N54B C53B C52B 174.6(19) . . ?
C53C C52C H52G 109.5 . . ?
C53C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C53C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N54C C53C C52C 156(3) . . ?

####################################################################### 
# 
# 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_h2o170
_database_code_depnum_ccdc_archive 'CCDC 1976617'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-06-23
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate hydrate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), H2 O'
_chemical_formula_sum            'C28 H32 B2 F8 Fe N10 O S2'
_chemical_formula_weight         818.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.8047(5)
_cell_length_b                   11.9318(4)
_cell_length_c                   15.5203(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.448(3)
_cell_angle_gamma                90.00
_cell_volume                     3581.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3977
_cell_measurement_temperature    170(2)
_cell_measurement_theta_min      4.55
_cell_measurement_theta_max      73.26
_exptl_absorpt_coefficient_mu    5.202
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13479
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.42
_diffrn_reflns_theta_min         4.35
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5500
_reflns_number_total             7020
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7020
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0865P)²+6.1090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1906
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One of the two BF₄⁻ ions is disordered over two sites, whose occupancy
 ratio refined to 0.53:0.47. These were therefore modelled as equally 
 occupied, using the refined restraints B---F = 1.39(2) and F...F = 
 2.27(2) Å. All fully occupied non-H atoms were refined anisotropically, 
 and C-bound H atoms were placed in calculated positions and refined using a riding 
 model. The water H atoms were located in the Fouier map, and refined with the
 fixed restraints O---H = 0.90(2) and H...H = 1.47(2) Å, and with Uiso
 constrained to 1.5xUeq{O}.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 B42A-F43A = B42A-F44A = B42A-F45A = B42A-F46A
 1.38877 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38877 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.267861 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.267861 with sigma of 0.02
 O52-H52A = O52-H52B
 0.9 with sigma of 0.02
 H52A-H52B
 1.47 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B42A(0.5) F43A(0.5) F44A(0.5) F45A(0.5) F46A(0.5) B42B(0.5)
 F43B(0.5) F44B(0.5) F45B(0.5) F46B(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.23195(3) 0.61345(6) 0.08104(4) 0.03255(18) Uani 1 1 d . . .
N2 N 0.13420(18) 0.6340(3) 0.0475(2) 0.0360(8) Uani 1 1 d . . .
C3 C 0.1067(2) 0.7107(4) -0.0113(3) 0.0336(8) Uani 1 1 d . . .
C4 C 0.0373(2) 0.7389(4) -0.0308(3) 0.0375(9) Uani 1 1 d . . .
H4 H 0.0192 0.7940 -0.0737 0.045 Uiso 1 1 calc R . .
C5 C -0.0047(2) 0.6815(4) 0.0164(3) 0.0398(10) Uani 1 1 d . . .
C6 C 0.0241(2) 0.5998(4) 0.0802(3) 0.0412(10) Uani 1 1 d . . .
H6 H -0.0038 0.5607 0.1131 0.049 Uiso 1 1 calc R . .
C7 C 0.0930(2) 0.5799(4) 0.0925(3) 0.0365(9) Uani 1 1 d . . .
N8 N 0.15860(17) 0.7616(3) -0.0467(2) 0.0359(8) Uani 1 1 d . . .
N9 N 0.22613(17) 0.7328(3) -0.0088(2) 0.0343(7) Uani 1 1 d . . .
C10 C 0.2649(2) 0.8008(4) -0.0447(3) 0.0425(10) Uani 1 1 d . . .
H10 H 0.3140 0.8005 -0.0314 0.051 Uiso 1 1 calc R . .
C11 C 0.2237(3) 0.8735(4) -0.1052(4) 0.0497(12) Uani 1 1 d . . .
H11 H 0.2394 0.9299 -0.1394 0.060 Uiso 1 1 calc R . .
C12 C 0.1571(2) 0.8471(4) -0.1051(3) 0.0427(10) Uani 1 1 d . . .
H12 H 0.1170 0.8817 -0.1394 0.051 Uiso 1 1 calc R . .
N13 N 0.13163(18) 0.5061(3) 0.1547(3) 0.0381(8) Uani 1 1 d . . .
N14 N 0.20205(18) 0.5028(3) 0.1606(3) 0.0374(8) Uani 1 1 d . . .
C15 C 0.2256(2) 0.4260(4) 0.2212(3) 0.0446(10) Uani 1 1 d . . .
H15 H 0.2729 0.4059 0.2401 0.053 Uiso 1 1 calc R . .
C16 C 0.1710(3) 0.3782(4) 0.2536(4) 0.0513(12) Uani 1 1 d . . .
H16 H 0.1744 0.3211 0.2970 0.062 Uiso 1 1 calc R . .
C17 C 0.1122(3) 0.4308(4) 0.2100(3) 0.0475(11) Uani 1 1 d . . .
H17 H 0.0665 0.4171 0.2171 0.057 Uiso 1 1 calc R . .
S18 S -0.09394(5) 0.70038(10) 0.00301(9) 0.0471(3) Uani 1 1 d . . .
C19 C -0.1133(2) 0.8341(4) -0.0535(3) 0.0440(10) Uani 1 1 d . . .
H19 H -0.0933 0.8354 -0.1074 0.053 Uiso 1 1 calc R . .
C20 C -0.0832(3) 0.9293(5) 0.0071(4) 0.0593(14) Uani 1 1 d . . .
H20A H -0.0962 1.0010 -0.0228 0.089 Uiso 1 1 calc R . .
H20B H -0.0327 0.9227 0.0222 0.089 Uiso 1 1 calc R . .
H20C H -0.1013 0.9260 0.0611 0.089 Uiso 1 1 calc R . .
C21 C -0.1910(3) 0.8411(5) -0.0800(4) 0.0613(15) Uani 1 1 d . . .
H21A H -0.2104 0.8421 -0.0270 0.092 Uiso 1 1 calc R . .
H21B H -0.2088 0.7759 -0.1162 0.092 Uiso 1 1 calc R . .
H21C H -0.2043 0.9098 -0.1141 0.092 Uiso 1 1 calc R . .
N22 N 0.32881(18) 0.5936(3) 0.1234(2) 0.0357(8) Uani 1 1 d . . .
C23 C 0.3635(2) 0.5171(4) 0.0872(3) 0.0359(9) Uani 1 1 d . . .
C24 C 0.4319(2) 0.4926(4) 0.1195(3) 0.0413(10) Uani 1 1 d . . .
H24 H 0.4552 0.4378 0.0923 0.050 Uiso 1 1 calc R . .
C25 C 0.4659(2) 0.5518(4) 0.1939(3) 0.0414(10) Uani 1 1 d . . .
C26 C 0.4307(2) 0.6344(4) 0.2322(3) 0.0396(10) Uani 1 1 d . . .
H26 H 0.4533 0.6769 0.2819 0.047 Uiso 1 1 calc R . .
C27 C 0.3622(2) 0.6502(4) 0.1941(3) 0.0343(9) Uani 1 1 d . . .
N28 N 0.31927(18) 0.4649(3) 0.0151(3) 0.0374(8) Uani 1 1 d . . .
N29 N 0.25070(17) 0.4967(3) -0.0026(2) 0.0357(8) Uani 1 1 d . . .
C30 C 0.2215(2) 0.4392(4) -0.0731(3) 0.0394(10) Uani 1 1 d . . .
H30 H 0.1738 0.4434 -0.1007 0.047 Uiso 1 1 calc R . .
C31 C 0.2693(3) 0.3710(4) -0.1023(3) 0.0470(11) Uani 1 1 d . . .
H31 H 0.2607 0.3221 -0.1518 0.056 Uiso 1 1 calc R . .
C32 C 0.3312(3) 0.3892(4) -0.0450(3) 0.0469(11) Uani 1 1 d . . .
H32 H 0.3743 0.3553 -0.0469 0.056 Uiso 1 1 calc R . .
N33 N 0.31722(18) 0.7268(3) 0.2218(2) 0.0371(8) Uani 1 1 d . . .
N34 N 0.24954(17) 0.7265(3) 0.1757(2) 0.0352(7) Uani 1 1 d . . .
C35 C 0.2190(2) 0.8088(4) 0.2093(3) 0.0432(10) Uani 1 1 d . . .
H35 H 0.1717 0.8286 0.1905 0.052 Uiso 1 1 calc R . .
C36 C 0.2663(3) 0.8632(4) 0.2766(4) 0.0485(11) Uani 1 1 d . . .
H36 H 0.2573 0.9255 0.3105 0.058 Uiso 1 1 calc R . .
C37 C 0.3276(2) 0.8084(4) 0.2835(3) 0.0424(10) Uani 1 1 d . . .
H37 H 0.3698 0.8246 0.3240 0.051 Uiso 1 1 calc R . .
S38 S 0.55165(6) 0.51155(13) 0.23446(10) 0.0584(4) Uani 1 1 d . . .
C39 C 0.5817(2) 0.5915(5) 0.3355(4) 0.0515(12) Uani 1 1 d . . .
H39 H 0.5430 0.6006 0.3669 0.062 Uiso 1 1 calc R . .
C40 C 0.6066(3) 0.7051(6) 0.3139(5) 0.0731(18) Uani 1 1 d . . .
H40A H 0.6163 0.7514 0.3673 0.110 Uiso 1 1 calc R . .
H40B H 0.5708 0.7413 0.2690 0.110 Uiso 1 1 calc R . .
H40C H 0.6488 0.6967 0.2912 0.110 Uiso 1 1 calc R . .
C41 C 0.6390(3) 0.5214(6) 0.3920(4) 0.0650(16) Uani 1 1 d . . .
H41A H 0.6752 0.5070 0.3591 0.098 Uiso 1 1 calc R . .
H41B H 0.6199 0.4499 0.4067 0.098 Uiso 1 1 calc R . .
H41C H 0.6589 0.5621 0.4464 0.098 Uiso 1 1 calc R . .
B42A B 0.4733(7) 0.7250(12) 0.4991(9) 0.045(6) Uiso 0.50 1 d PD A 1
F43A F 0.5320(4) 0.7390(7) 0.5640(6) 0.076(2) Uiso 0.50 1 d PD A 1
F44A F 0.4823(4) 0.7836(6) 0.4221(5) 0.0709(18) Uiso 0.50 1 d PD A 1
F45A F 0.4167(4) 0.7718(7) 0.5222(6) 0.083(2) Uiso 0.50 1 d PD A 1
F46A F 0.4608(4) 0.6148(7) 0.4705(6) 0.076(2) Uiso 0.50 1 d PD A 1
B42B B 0.4669(7) 0.7376(12) 0.4926(9) 0.045(6) Uiso 0.50 1 d PD B 2
F43B F 0.5374(4) 0.7230(8) 0.5276(7) 0.088(3) Uiso 0.50 1 d PD B 2
F44B F 0.4529(5) 0.8373(8) 0.4503(6) 0.097(3) Uiso 0.50 1 d PD B 2
F45B F 0.4311(3) 0.7354(6) 0.5606(4) 0.0599(16) Uiso 0.50 1 d PD B 2
F46B F 0.4397(4) 0.6474(7) 0.4375(5) 0.074(2) Uiso 0.50 1 d PD B 2
B47 B 0.0651(3) 0.9862(7) 0.2303(4) 0.0560(16) Uani 1 1 d . . .
F48 F 0.12598(18) 1.0425(5) 0.2387(3) 0.0933(15) Uani 1 1 d . . .
F49 F 0.00770(16) 1.0555(3) 0.2004(2) 0.0650(9) Uani 1 1 d . . .
F50 F 0.06133(17) 0.9429(3) 0.3123(2) 0.0648(9) Uani 1 1 d . . .
F51 F 0.0642(2) 0.9011(5) 0.1713(3) 0.0982(16) Uani 1 1 d . . .
O52 O 0.6269(3) 0.5615(5) 0.6337(4) 0.0934(16) Uani 1 1 d D . .
H52A H 0.607(5) 0.617(5) 0.599(6) 0.140 Uiso 1 1 d D . .
H52B H 0.609(5) 0.495(4) 0.613(6) 0.140 Uiso 1 1 d 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 N2 1.909(4) . ?
Fe1 N9 1.978(4) . ?
Fe1 N14 1.983(4) . ?
Fe1 N22 1.904(3) . ?
Fe1 N29 1.993(4) . ?
Fe1 N34 1.970(4) . ?
N2 C3 1.323(6) . ?
N2 C7 1.348(6) . ?
C3 C4 1.385(6) . ?
C3 N8 1.403(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(6) . ?
C5 C6 1.419(7) . ?
C5 S18 1.749(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.357(6) . ?
C7 N13 1.406(6) . ?
N8 N9 1.383(5) . ?
N8 C12 1.361(6) . ?
N9 C10 1.321(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(7) . ?
C12 H12 0.9500 . ?
N13 N14 1.378(5) . ?
N13 C17 1.354(6) . ?
N14 C15 1.324(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(7) . ?
C17 H17 0.9500 . ?
S18 C19 1.821(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.512(7) . ?
C19 C21 1.507(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.337(5) . ?
N22 C27 1.337(6) . ?
C23 C24 1.370(6) . ?
C23 N28 1.410(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(7) . ?
C25 C26 1.411(6) . ?
C25 S38 1.746(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(6) . ?
C27 N33 1.407(5) . ?
N28 N29 1.379(5) . ?
N28 C32 1.355(6) . ?
N29 C30 1.315(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(7) . ?
C32 H32 0.9500 . ?
N33 N34 1.376(5) . ?
N33 C37 1.350(6) . ?
N34 C35 1.318(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(7) . ?
C37 H37 0.9500 . ?
S38 C39 1.822(5) . ?
C39 H39 1.0000 . ?
C39 C40 1.504(9) . ?
C39 C41 1.527(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B42A F43A 1.374(14) . ?
B42A F44A 1.429(14) . ?
B42A F45A 1.367(14) . ?
B42A F46A 1.394(14) . ?
B42B F43B 1.395(14) . ?
B42B F44B 1.358(15) . ?
B42B F45B 1.394(13) . ?
B42B F46B 1.408(13) . ?
B47 F48 1.362(8) . ?
B47 F49 1.401(7) . ?
B47 F50 1.391(7) . ?
B47 F51 1.365(8) . ?
O52 H52A 0.90(2) . ?
O52 H52B 0.90(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 79.26(15) . . ?
N2 Fe1 N14 80.45(15) . . ?
N2 Fe1 N29 103.43(15) . . ?
N2 Fe1 N34 96.99(15) . . ?
N9 Fe1 N14 159.68(14) . . ?
N9 Fe1 N29 92.00(15) . . ?
N14 Fe1 N29 93.60(15) . . ?
N22 Fe1 N2 175.76(16) . . ?
N22 Fe1 N9 103.54(15) . . ?
N22 Fe1 N14 96.68(15) . . ?
N22 Fe1 N29 79.78(15) . . ?
N22 Fe1 N34 79.90(15) . . ?
N34 Fe1 N9 90.39(15) . . ?
N34 Fe1 N14 91.14(16) . . ?
N34 Fe1 N29 159.53(14) . . ?
C3 N2 Fe1 121.3(3) . . ?
C3 N2 C7 118.9(4) . . ?
C7 N2 Fe1 119.3(3) . . ?
N2 C3 C4 124.1(4) . . ?
N2 C3 N8 110.0(3) . . ?
C4 C3 N8 125.8(4) . . ?
C3 C4 H4 121.9 . . ?
C3 C4 C5 116.2(4) . . ?
C5 C4 H4 121.9 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 S18 125.0(4) . . ?
C6 C5 S18 114.5(3) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.2(4) . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C6 123.2(4) . . ?
N2 C7 N13 110.8(4) . . ?
C6 C7 N13 126.0(4) . . ?
N9 N8 C3 116.6(3) . . ?
C12 N8 C3 132.3(4) . . ?
C12 N8 N9 110.5(3) . . ?
N8 N9 Fe1 112.5(3) . . ?
C10 N9 Fe1 142.1(3) . . ?
C10 N9 N8 105.3(4) . . ?
N9 C10 H10 124.6 . . ?
N9 C10 C11 110.8(4) . . ?
C11 C10 H10 124.6 . . ?
C10 C11 H11 126.8 . . ?
C12 C11 C10 106.3(4) . . ?
C12 C11 H11 126.8 . . ?
N8 C12 H12 126.5 . . ?
C11 C12 N8 107.0(4) . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 117.2(4) . . ?
C17 N13 C7 131.6(4) . . ?
C17 N13 N14 111.2(4) . . ?
N13 N14 Fe1 111.9(3) . . ?
C15 N14 Fe1 142.8(3) . . ?
C15 N14 N13 105.3(4) . . ?
N14 C15 H15 124.6 . . ?
N14 C15 C16 110.7(4) . . ?
C16 C15 H15 124.6 . . ?
C15 C16 H16 127.0 . . ?
C17 C16 C15 105.9(4) . . ?
C17 C16 H16 127.0 . . ?
N13 C17 C16 106.9(4) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.8(2) . . ?
S18 C19 H19 109.6 . . ?
C20 C19 S18 110.2(4) . . ?
C20 C19 H19 109.6 . . ?
C21 C19 S18 106.1(4) . . ?
C21 C19 H19 109.6 . . ?
C21 C19 C20 111.8(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 120.8(3) . . ?
C23 N22 C27 118.8(4) . . ?
C27 N22 Fe1 120.3(3) . . ?
N22 C23 C24 123.3(4) . . ?
N22 C23 N28 110.3(4) . . ?
C24 C23 N28 126.3(4) . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.2(4) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 S38 114.7(3) . . ?
C26 C25 S38 124.8(4) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 C25 116.6(4) . . ?
C27 C26 H26 121.7 . . ?
N22 C27 C26 123.6(4) . . ?
N22 C27 N33 110.2(4) . . ?
C26 C27 N33 126.2(4) . . ?
N29 N28 C23 117.0(3) . . ?
C32 N28 C23 132.0(4) . . ?
C32 N28 N29 110.9(4) . . ?
N28 N29 Fe1 112.1(3) . . ?
C30 N29 Fe1 142.8(3) . . ?
C30 N29 N28 105.1(4) . . ?
N29 C30 H30 124.3 . . ?
N29 C30 C31 111.5(4) . . ?
C31 C30 H30 124.3 . . ?
C30 C31 H31 127.1 . . ?
C32 C31 C30 105.8(4) . . ?
C32 C31 H31 127.1 . . ?
N28 C32 C31 106.7(4) . . ?
N28 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N34 N33 C27 116.7(3) . . ?
C37 N33 C27 132.4(4) . . ?
C37 N33 N34 110.7(4) . . ?
N33 N34 Fe1 112.7(3) . . ?
C35 N34 Fe1 141.5(3) . . ?
C35 N34 N33 105.7(4) . . ?
N34 C35 H35 124.8 . . ?
N34 C35 C36 110.5(4) . . ?
C36 C35 H35 124.8 . . ?
C35 C36 H36 127.0 . . ?
C37 C36 C35 106.1(4) . . ?
C37 C36 H36 127.0 . . ?
N33 C37 C36 107.0(4) . . ?
N33 C37 H37 126.5 . . ?
C36 C37 H37 126.5 . . ?
C25 S38 C39 106.1(2) . . ?
S38 C39 H39 109.5 . . ?
C40 C39 S38 110.0(4) . . ?
C40 C39 H39 109.5 . . ?
C40 C39 C41 112.6(5) . . ?
C41 C39 S38 105.8(4) . . ?
C41 C39 H39 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F43A B42A F44A 108.4(10) . . ?
F43A B42A F46A 114.4(12) . . ?
F45A B42A F43A 111.7(10) . . ?
F45A B42A F44A 106.1(11) . . ?
F45A B42A F46A 111.7(10) . . ?
F46A B42A F44A 103.9(9) . . ?
F43B B42B F46B 111.2(11) . . ?
F44B B42B F43B 112.3(10) . . ?
F44B B42B F45B 107.3(11) . . ?
F44B B42B F46B 111.4(11) . . ?
F45B B42B F43B 109.4(11) . . ?
F45B B42B F46B 104.8(9) . . ?
F48 B47 F49 112.3(6) . . ?
F48 B47 F50 108.4(5) . . ?
F48 B47 F51 108.3(5) . . ?
F50 B47 F49 108.9(4) . . ?
F51 B47 F49 109.0(5) . . ?
F51 B47 F50 110.0(6) . . ?
H52A O52 H52B 110(3) . . ?

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
O52 H52A F43A 0.90(2) 2.06(6) 2.883(10) 152(10) .
O52 H52A F43B 0.90(2) 2.01(4) 2.883(11) 164(10) .
O52 H52B F46A 0.90(2) 2.13(4) 2.974(10) 156(8) 3_666
O52 H52B F46B 0.90(2) 2.03(3) 2.924(9) 174(9) 3_666

####################################################################### 
# 
# 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_137nm40k
_database_code_depnum_ccdc_archive 'CCDC 1976613'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2019-10-28
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)
ditetrafluoroborate nitromethane solvate (phase 2)
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), C H3 N O2'
_chemical_formula_sum            'C29 H33 B2 F8 Fe N11 O2 S2'
_chemical_formula_weight         861.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.7274(3)
_cell_length_b                   35.3821(5)
_cell_length_c                   16.0183(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.757(2)
_cell_angle_gamma                90.00
_cell_volume                     10984.2(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    17575
_cell_measurement_temperature    40(2)
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      3.46
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.110
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            103313
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_temperature      40(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.1852
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_number_gt                17890
_reflns_number_total             24431
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.37.31c (Rigaku OD, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1501
_refine_ls_number_reflns         24431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0525P)²+8.2811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The asymmetric unit contains three formula units of the compound, with
 three complex dications, six BF₄⁻ anions and three nitromethane
 molecules all lying on general crystallographic sites. No disorder is
 present in the model, and no restraints were applied to the refinement.
 All non-H atoms were refined anisotropically, and H atoms were placed in
 calculated positions and refined using a riding model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19A(H19A), C39A(H39A), C19B(H19B), C39B(H39B), C19C(H19C), C39C(H39C)
2.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C6A(H6A), C10A(H10A), C11A(H11A), C12A(H12A), C15A(H15A),
 C16A(H16A), C17A(H17A), C24A(H24A), C26A(H26A), C30A(H30A), C31A(H31A),
 C32A(H32A), C35A(H35A), C36A(H36A), C37A(H37A), C4B(H4B), C6B(H6B), C10B(H10B),
  C11B(H11B), C12B(H12B), C15B(H15B), C16B(H16B), C17B(H17B), C24B(H24B),
 C26B(H26B), C30B(H30B), C31B(H31B), C32B(H32B), C35B(H35B), C36B(H36B),
 C37B(H37B), C4C(H4C), C6C(H6C), C10C(H10C), C11C(H11C), C12C(H12C), C15C(H15C),
  C16C(H16C), C17C(H17C), C24C(H24C), C26C(H26C), C30C(H30C), C31C(H31C),
 C32C(H32C), C35C(H35C), C36C(H36C), C37C(H37C)
2.c Idealised Me refined as rotating group:
 C20A(H20A,H20B,H20C), C21A(H21A,H21B,H21C), C40A(H40A,H40B,H40C), C41A(H41A,
 H41B,H41C), C20B(H20D,H20E,H20F), C21B(H21D,H21E,H21F), C40B(H40D,H40E,H40F),
 C41B(H41D,H41E,H41F), C20C(H20G,H20H,H20I), C21C(H21G,H21H,H21I), C40C(H40G,
 H40H,H40I), C41C(H41G,H41H,H41I), C72(H72A,H72B,H72C), C76(H76A,H76B,H76C),
 C80(H80A,H80B,H80C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.220838(19) 0.206416(10) 0.55256(2) 0.00941(8) Uani 1 1 d . . .
N2A N 0.12367(11) 0.21295(6) 0.52512(14) 0.0107(4) Uani 1 1 d . . .
C3A C 0.09530(13) 0.23836(7) 0.46705(16) 0.0104(5) Uani 1 1 d . . .
C4A C 0.02651(13) 0.24844(7) 0.45328(16) 0.0113(5) Uani 1 1 d . . .
H4A H 0.0078 0.2663 0.4108 0.014 Uiso 1 1 calc R . .
C5A C -0.01438(13) 0.23109(7) 0.50490(17) 0.0128(5) Uani 1 1 d . . .
C6A C 0.01468(14) 0.20464(7) 0.56661(17) 0.0130(5) Uani 1 1 d . . .
H6A H -0.0124 0.1927 0.6022 0.016 Uiso 1 1 calc R . .
C7A C 0.08332(13) 0.19663(7) 0.57371(16) 0.0107(5) Uani 1 1 d . . .
N8A N 0.14605(11) 0.25390(6) 0.42626(13) 0.0098(4) Uani 1 1 d . . .
N9A N 0.21347(11) 0.24401(6) 0.45924(14) 0.0118(5) Uani 1 1 d . . .
C10A C 0.25071(14) 0.26278(7) 0.41191(17) 0.0142(6) Uani 1 1 d . . .
H10A H 0.2996 0.2617 0.4193 0.017 Uiso 1 1 calc R . .
C11A C 0.20845(14) 0.28444(8) 0.34949(17) 0.0164(6) Uani 1 1 d . . .
H11A H 0.2230 0.3002 0.3082 0.020 Uiso 1 1 calc R . .
C12A C 0.14240(14) 0.27834(7) 0.35996(17) 0.0148(6) Uani 1 1 d . . .
H12A H 0.1017 0.2890 0.3274 0.018 Uiso 1 1 calc R . .
N13A N 0.12187(11) 0.17172(6) 0.63191(14) 0.0119(5) Uani 1 1 d . . .
N14A N 0.19149(11) 0.16989(6) 0.63234(14) 0.0112(4) Uani 1 1 d . . .
C15A C 0.21475(14) 0.14255(7) 0.68622(17) 0.0141(6) Uani 1 1 d . . .
H15A H 0.2616 0.1348 0.6998 0.017 Uiso 1 1 calc R . .
C16A C 0.16074(14) 0.12645(7) 0.72087(18) 0.0155(6) Uani 1 1 d . . .
H16A H 0.1643 0.1064 0.7610 0.019 Uiso 1 1 calc R . .
C17A C 0.10240(15) 0.14538(7) 0.68516(17) 0.0147(6) Uani 1 1 d . . .
H17A H 0.0571 0.1411 0.6953 0.018 Uiso 1 1 calc R . .
S18A S -0.10283(3) 0.238759(19) 0.49834(4) 0.01430(14) Uani 1 1 d . . .
C19A C -0.12120(14) 0.28320(7) 0.44084(18) 0.0153(6) Uani 1 1 d . . .
H19A H -0.1036 0.2819 0.3863 0.018 Uiso 1 1 calc R . .
C20A C -0.08688(16) 0.31601(8) 0.4943(2) 0.0223(6) Uani 1 1 d . . .
H20A H -0.0958 0.3396 0.4619 0.033 Uiso 1 1 calc R . .
H20B H -0.0370 0.3116 0.5087 0.033 Uiso 1 1 calc R . .
H20C H -0.1057 0.3179 0.5466 0.033 Uiso 1 1 calc R . .
C21A C -0.19971(14) 0.28688(8) 0.4217(2) 0.0216(6) Uani 1 1 d . . .
H21A H -0.2170 0.2881 0.4752 0.032 Uiso 1 1 calc R . .
H21B H -0.2198 0.2649 0.3888 0.032 Uiso 1 1 calc R . .
H21C H -0.2127 0.3100 0.3889 0.032 Uiso 1 1 calc R . .
N22A N 0.31733(11) 0.20069(6) 0.59241(14) 0.0111(4) Uani 1 1 d . . .
C23A C 0.34963(13) 0.22146(7) 0.65725(16) 0.0117(5) Uani 1 1 d . . .
C24A C 0.41763(14) 0.21643(7) 0.69458(17) 0.0138(5) Uani 1 1 d . . .
H24A H 0.4391 0.2318 0.7406 0.017 Uiso 1 1 calc R . .
C25A C 0.45374(14) 0.18777(8) 0.66202(17) 0.0147(6) Uani 1 1 d . . .
C26A C 0.42054(14) 0.16572(8) 0.59302(17) 0.0140(5) Uani 1 1 d . . .
H26A H 0.4443 0.1463 0.5692 0.017 Uiso 1 1 calc R . .
C27A C 0.35249(13) 0.17345(7) 0.56177(16) 0.0116(5) Uani 1 1 d . . .
N28A N 0.30382(11) 0.24807(6) 0.68133(14) 0.0119(5) Uani 1 1 d . . .
N29A N 0.23648(11) 0.24645(6) 0.63904(14) 0.0122(5) Uani 1 1 d . . .
C30A C 0.20498(14) 0.27520(7) 0.66847(17) 0.0149(6) Uani 1 1 d . . .
H30A H 0.1575 0.2812 0.6510 0.018 Uiso 1 1 calc R . .
C31A C 0.25133(15) 0.29564(8) 0.72899(18) 0.0173(6) Uani 1 1 d . . .
H31A H 0.2414 0.3174 0.7593 0.021 Uiso 1 1 calc R . .
C32A C 0.31363(15) 0.27800(7) 0.73564(17) 0.0154(6) Uani 1 1 d . . .
H32A H 0.3557 0.2852 0.7713 0.019 Uiso 1 1 calc R . .
N33A N 0.31001(11) 0.15462(6) 0.49473(14) 0.0113(4) Uani 1 1 d . . .
N34A N 0.24211(11) 0.16630(6) 0.47517(14) 0.0113(4) Uani 1 1 d . . .
C35A C 0.21511(14) 0.14770(7) 0.40549(16) 0.0119(5) Uani 1 1 d . . .
H35A H 0.1685 0.1499 0.3771 0.014 Uiso 1 1 calc R . .
C36A C 0.26448(14) 0.12415(7) 0.37882(17) 0.0129(5) Uani 1 1 d . . .
H36A H 0.2577 0.1079 0.3307 0.015 Uiso 1 1 calc R . .
C37A C 0.32427(14) 0.12946(7) 0.43656(17) 0.0132(5) Uani 1 1 d . . .
H37A H 0.3675 0.1178 0.4360 0.016 Uiso 1 1 calc R . .
S38A S 0.54001(4) 0.17590(2) 0.70145(5) 0.02267(17) Uani 1 1 d . . .
C39A C 0.56144(15) 0.19885(8) 0.80485(18) 0.0183(6) Uani 1 1 d . . .
H39A H 0.5193 0.1994 0.8312 0.022 Uiso 1 1 calc R . .
C40A C 0.58679(17) 0.23890(9) 0.7984(2) 0.0309(8) Uani 1 1 d . . .
H40A H 0.5972 0.2502 0.8553 0.046 Uiso 1 1 calc R . .
H40B H 0.5510 0.2538 0.7622 0.046 Uiso 1 1 calc R . .
H40C H 0.6286 0.2387 0.7737 0.046 Uiso 1 1 calc R . .
C41A C 0.61609(17) 0.17423(10) 0.8596(2) 0.0285(7) Uani 1 1 d . . .
H41A H 0.6569 0.1726 0.8330 0.043 Uiso 1 1 calc R . .
H41B H 0.5974 0.1489 0.8647 0.043 Uiso 1 1 calc R . .
H41C H 0.6291 0.1855 0.9162 0.043 Uiso 1 1 calc R . .
Fe1B Fe 0.220895(19) 0.629196(10) 0.07693(2) 0.01026(8) Uani 1 1 d . . .
N2B N 0.12353(11) 0.62462(6) 0.04305(14) 0.0116(5) Uani 1 1 d . . .
C3B C 0.09689(13) 0.59867(7) -0.01399(16) 0.0110(5) Uani 1 1 d . . .
C4B C 0.02807(14) 0.58871(7) -0.02986(17) 0.0129(5) Uani 1 1 d . . .
H4B H 0.0104 0.5705 -0.0719 0.015 Uiso 1 1 calc R . .
C5B C -0.01447(13) 0.60660(7) 0.01870(16) 0.0121(5) Uani 1 1 d . . .
C6B C 0.01293(13) 0.63390(7) 0.07948(17) 0.0126(5) Uani 1 1 d . . .
H6B H -0.0153 0.6465 0.1127 0.015 Uiso 1 1 calc R . .
C7B C 0.08205(14) 0.64167(7) 0.08895(16) 0.0119(5) Uani 1 1 d . . .
N8B N 0.14883(11) 0.58202(6) -0.05070(14) 0.0117(5) Uani 1 1 d . . .
N9B N 0.21594(11) 0.59040(6) -0.01330(14) 0.0110(4) Uani 1 1 d . . .
C10B C 0.25458(14) 0.56952(7) -0.05520(17) 0.0138(5) Uani 1 1 d . . .
H10B H 0.3036 0.5691 -0.0436 0.017 Uiso 1 1 calc R . .
C11B C 0.21316(14) 0.54813(8) -0.11884(18) 0.0160(6) Uani 1 1 d . . .
H11B H 0.2286 0.5311 -0.1572 0.019 Uiso 1 1 calc R . .
C12B C 0.14666(14) 0.55657(7) -0.11480(16) 0.0121(5) Uani 1 1 d . . .
H12B H 0.1065 0.5466 -0.1499 0.015 Uiso 1 1 calc R . .
N13B N 0.11963(11) 0.66660(6) 0.14795(14) 0.0124(5) Uani 1 1 d . . .
N14B N 0.19003(11) 0.66733(6) 0.15222(14) 0.0135(5) Uani 1 1 d . . .
C15B C 0.21260(15) 0.69457(7) 0.20653(17) 0.0157(6) Uani 1 1 d . . .
H15B H 0.2597 0.7017 0.2226 0.019 Uiso 1 1 calc R . .
C16B C 0.15776(15) 0.71173(8) 0.23752(18) 0.0173(6) Uani 1 1 d . . .
H16B H 0.1608 0.7319 0.2771 0.021 Uiso 1 1 calc R . .
C17B C 0.09951(14) 0.69345(8) 0.19911(17) 0.0153(6) Uani 1 1 d . . .
H17B H 0.0537 0.6985 0.2066 0.018 Uiso 1 1 calc R . .
S18B S -0.10284(3) 0.597871(18) 0.00905(4) 0.01370(14) Uani 1 1 d . . .
C19B C -0.11565(13) 0.55131(7) -0.04107(17) 0.0137(5) Uani 1 1 d . . .
H19B H -0.0946 0.5509 -0.0932 0.016 Uiso 1 1 calc R . .
C20B C -0.08282(15) 0.52073(8) 0.01999(18) 0.0193(6) Uani 1 1 d . . .
H20D H -0.1047 0.5205 0.0701 0.029 Uiso 1 1 calc R . .
H20E H -0.0334 0.5259 0.0376 0.029 Uiso 1 1 calc R . .
H20F H -0.0892 0.4961 -0.0083 0.029 Uiso 1 1 calc R . .
C21B C -0.19354(14) 0.54611(8) -0.06619(19) 0.0198(6) Uani 1 1 d . . .
H21D H -0.2035 0.5211 -0.0919 0.030 Uiso 1 1 calc R . .
H21E H -0.2126 0.5657 -0.1073 0.030 Uiso 1 1 calc R . .
H21F H -0.2145 0.5482 -0.0156 0.030 Uiso 1 1 calc R . .
N22B N 0.31664(11) 0.63167(6) 0.12181(14) 0.0123(5) Uani 1 1 d . . .
C23B C 0.35691(14) 0.65670(7) 0.09188(17) 0.0121(5) Uani 1 1 d . . .
C24B C 0.42596(14) 0.66109(8) 0.12564(17) 0.0148(6) Uani 1 1 d . . .
H24B H 0.4536 0.6790 0.1030 0.018 Uiso 1 1 calc R . .
C25B C 0.45373(14) 0.63808(8) 0.19483(17) 0.0146(6) Uani 1 1 d . . .
C26B C 0.41254(14) 0.61144(8) 0.22660(18) 0.0156(6) Uani 1 1 d . . .
H26B H 0.4308 0.5953 0.2726 0.019 Uiso 1 1 calc R . .
C27B C 0.34414(14) 0.60989(7) 0.18763(17) 0.0130(5) Uani 1 1 d . . .
N28B N 0.31866(11) 0.67665(6) 0.02352(14) 0.0121(5) Uani 1 1 d . . .
N29B N 0.24958(11) 0.66783(6) 0.00159(14) 0.0115(5) Uani 1 1 d . . .
C30B C 0.22633(14) 0.68767(7) -0.06793(17) 0.0140(6) Uani 1 1 d . . .
H30B H 0.1800 0.6874 -0.0978 0.017 Uiso 1 1 calc R . .
C31B C 0.27942(14) 0.70921(8) -0.09143(18) 0.0161(6) Uani 1 1 d . . .
H31B H 0.2758 0.7259 -0.1386 0.019 Uiso 1 1 calc R . .
C32B C 0.33751(14) 0.70135(7) -0.03270(18) 0.0155(6) Uani 1 1 d . . .
H32B H 0.3824 0.7113 -0.0316 0.019 Uiso 1 1 calc R . .
N33B N 0.29348(12) 0.58628(6) 0.21123(14) 0.0134(5) Uani 1 1 d . . .
N34B N 0.22768(12) 0.59033(6) 0.16458(14) 0.0140(5) Uani 1 1 d . . .
C35B C 0.19014(15) 0.56422(8) 0.19430(17) 0.0173(6) Uani 1 1 d . . .
H35B H 0.1422 0.5602 0.1743 0.021 Uiso 1 1 calc R . .
C36B C 0.23101(15) 0.54321(8) 0.25949(18) 0.0193(6) Uani 1 1 d . . .
H36B H 0.2164 0.5229 0.2907 0.023 Uiso 1 1 calc R . .
C37B C 0.29557(15) 0.55778(7) 0.26887(17) 0.0168(6) Uani 1 1 d . . .
H37B H 0.3350 0.5496 0.3083 0.020 Uiso 1 1 calc R . .
S38B S 0.54000(4) 0.64659(2) 0.24051(5) 0.01956(15) Uani 1 1 d . . .
C39B C 0.56966(15) 0.60194(9) 0.29422(18) 0.0218(6) Uani 1 1 d . . .
H39B H 0.5383 0.5949 0.3340 0.026 Uiso 1 1 calc R . .
C40B C 0.56979(16) 0.57078(8) 0.2305(2) 0.0236(7) Uani 1 1 d . . .
H40D H 0.6006 0.5776 0.1914 0.035 Uiso 1 1 calc R . .
H40E H 0.5229 0.5671 0.1983 0.035 Uiso 1 1 calc R . .
H40F H 0.5860 0.5473 0.2602 0.035 Uiso 1 1 calc R . .
C41B C 0.64090(16) 0.61003(10) 0.3447(2) 0.0313(8) Uani 1 1 d . . .
H41D H 0.6576 0.5879 0.3795 0.047 Uiso 1 1 calc R . .
H41E H 0.6388 0.6319 0.3817 0.047 Uiso 1 1 calc R . .
H41F H 0.6724 0.6155 0.3057 0.047 Uiso 1 1 calc R . .
Fe1C Fe 0.230124(19) 0.540919(10) 0.57207(2) 0.00965(8) Uani 1 1 d . . .
N2C N 0.13334(11) 0.54758(6) 0.54212(14) 0.0115(4) Uani 1 1 d . . .
C3C C 0.10573(14) 0.57311(7) 0.48387(16) 0.0116(5) Uani 1 1 d . . .
C4C C 0.03649(13) 0.58171(7) 0.46573(17) 0.0124(5) Uani 1 1 d . . .
H4C H 0.0184 0.5997 0.4234 0.015 Uiso 1 1 calc R . .
C5C C -0.00614(13) 0.56258(7) 0.51267(17) 0.0129(5) Uani 1 1 d . . .
C6C C 0.02183(13) 0.53577(7) 0.57395(17) 0.0126(5) Uani 1 1 d . . .
H6C H -0.0065 0.5226 0.6062 0.015 Uiso 1 1 calc R . .
C7C C 0.09128(14) 0.52930(7) 0.58566(16) 0.0121(5) Uani 1 1 d . . .
N8C N 0.15796(11) 0.58994(6) 0.44787(14) 0.0114(4) Uani 1 1 d . . .
N9C N 0.22530(11) 0.58119(6) 0.48503(14) 0.0114(4) Uani 1 1 d . . .
C10C C 0.26445(14) 0.60348(7) 0.44691(17) 0.0138(5) Uani 1 1 d . . .
H10C H 0.3135 0.6039 0.4594 0.017 Uiso 1 1 calc R . .
C11C C 0.22340(14) 0.62631(7) 0.38551(17) 0.0154(6) Uani 1 1 d . . .
H11C H 0.2391 0.6445 0.3500 0.018 Uiso 1 1 calc R . .
C12C C 0.15654(14) 0.61705(7) 0.38718(17) 0.0136(5) Uani 1 1 d . . .
H12C H 0.1166 0.6275 0.3526 0.016 Uiso 1 1 calc R . .
N13C N 0.12899(11) 0.50466(6) 0.64539(14) 0.0131(5) Uani 1 1 d . . .
N14C N 0.19891(11) 0.50289(6) 0.64804(14) 0.0126(5) Uani 1 1 d . . .
C15C C 0.22112(14) 0.47613(7) 0.70401(17) 0.0143(6) Uani 1 1 d . . .
H15C H 0.2679 0.4684 0.7194 0.017 Uiso 1 1 calc R . .
C16C C 0.16652(15) 0.46056(8) 0.73777(18) 0.0174(6) Uani 1 1 d . . .
H16C H 0.1694 0.4411 0.7791 0.021 Uiso 1 1 calc R . .
C17C C 0.10820(15) 0.47919(7) 0.69887(18) 0.0162(6) Uani 1 1 d . . .
H17C H 0.0624 0.4751 0.7076 0.019 Uiso 1 1 calc R . .
S18C S -0.09566(3) 0.568257(19) 0.49920(5) 0.01558(14) Uani 1 1 d . . .
C19C C -0.11183(13) 0.61681(7) 0.46296(17) 0.0135(5) Uani 1 1 d . . .
H19C H -0.0882 0.6217 0.4140 0.016 Uiso 1 1 calc R . .
C20C C -0.08556(15) 0.64451(8) 0.5338(2) 0.0240(7) Uani 1 1 d . . .
H20G H -0.0920 0.6704 0.5119 0.036 Uiso 1 1 calc R . .
H20H H -0.0364 0.6399 0.5552 0.036 Uiso 1 1 calc R . .
H20I H -0.1113 0.6411 0.5800 0.036 Uiso 1 1 calc R . .
C21C C -0.18967(14) 0.61956(8) 0.4330(2) 0.0207(6) Uani 1 1 d . . .
H21G H -0.2130 0.6133 0.4801 0.031 Uiso 1 1 calc R . .
H21H H -0.2042 0.6018 0.3860 0.031 Uiso 1 1 calc R . .
H21I H -0.2019 0.6454 0.4135 0.031 Uiso 1 1 calc R . .
N22C N 0.32665(11) 0.53413(6) 0.60892(14) 0.0108(4) Uani 1 1 d . . .
C23C C 0.35978(13) 0.55266(7) 0.67704(16) 0.0112(5) Uani 1 1 d . . .
C24C C 0.42813(14) 0.54672(7) 0.71167(17) 0.0124(5) Uani 1 1 d . . .
H24C H 0.4502 0.5600 0.7608 0.015 Uiso 1 1 calc R . .
C25C C 0.46360(13) 0.52035(7) 0.67166(17) 0.0129(5) Uani 1 1 d . . .
C26C C 0.43003(14) 0.50094(7) 0.59912(17) 0.0135(5) Uani 1 1 d . . .
H26C H 0.4538 0.4832 0.5705 0.016 Uiso 1 1 calc R . .
C27C C 0.36130(13) 0.50879(7) 0.57144(16) 0.0117(5) Uani 1 1 d . . .
N28C N 0.31506(11) 0.57753(6) 0.70795(14) 0.0106(4) Uani 1 1 d . . .
N29C N 0.24757(11) 0.57809(6) 0.66471(13) 0.0112(4) Uani 1 1 d . . .
C30C C 0.21706(15) 0.60505(7) 0.70183(17) 0.0148(6) Uani 1 1 d . . .
H30C H 0.1699 0.6121 0.6857 0.018 Uiso 1 1 calc R . .
C31C C 0.26407(15) 0.62180(7) 0.76828(18) 0.0160(6) Uani 1 1 d . . .
H31C H 0.2549 0.6417 0.8043 0.019 Uiso 1 1 calc R . .
C32C C 0.32535(14) 0.60376(7) 0.77078(17) 0.0142(6) Uani 1 1 d . . .
H32C H 0.3673 0.6086 0.8092 0.017 Uiso 1 1 calc R . .
N33C N 0.31705(11) 0.49153(6) 0.50349(14) 0.0108(4) Uani 1 1 d . . .
N34C N 0.24839(11) 0.50229(6) 0.49058(13) 0.0105(4) Uani 1 1 d . . .
C35C C 0.21769(14) 0.48222(7) 0.42458(16) 0.0125(5) Uani 1 1 d . . .
H35C H 0.1699 0.4836 0.4009 0.015 Uiso 1 1 calc R . .
C36C C 0.26505(14) 0.45859(7) 0.39398(17) 0.0134(5) Uani 1 1 d . . .
H36C H 0.2556 0.4416 0.3473 0.016 Uiso 1 1 calc R . .
C37C C 0.32782(15) 0.46518(7) 0.44552(17) 0.0155(6) Uani 1 1 d . . .
H37C H 0.3705 0.4536 0.4415 0.019 Uiso 1 1 calc R . .
S38C S 0.54999(3) 0.50753(2) 0.70758(4) 0.01568(14) Uani 1 1 d . . .
C39C C 0.57792(15) 0.53484(9) 0.8038(2) 0.0280(8) Uani 1 1 d . . .
H39C H 0.5400 0.5350 0.8375 0.034 Uiso 1 1 calc R . .
C40C C 0.59528(18) 0.57495(10) 0.7851(3) 0.0435(10) Uani 1 1 d . . .
H40G H 0.6068 0.5891 0.8384 0.065 Uiso 1 1 calc R . .
H40H H 0.5555 0.5867 0.7485 0.065 Uiso 1 1 calc R . .
H40I H 0.6349 0.5752 0.7561 0.065 Uiso 1 1 calc R . .
C41C C 0.63995(17) 0.51307(11) 0.8541(2) 0.0375(9) Uani 1 1 d . . .
H41G H 0.6766 0.5117 0.8204 0.056 Uiso 1 1 calc R . .
H41H H 0.6255 0.4874 0.8660 0.056 Uiso 1 1 calc R . .
H41I H 0.6572 0.5262 0.9077 0.056 Uiso 1 1 calc R . .
B42 B 0.07136(17) 0.66642(10) 0.7447(2) 0.0182(7) Uani 1 1 d . . .
F43 F 0.13386(9) 0.68519(5) 0.74983(11) 0.0296(4) Uani 1 1 d . . .
F44 F 0.06743(8) 0.65142(5) 0.82450(10) 0.0200(4) Uani 1 1 d . . .
F45 F 0.01652(9) 0.69202(5) 0.72045(11) 0.0242(4) Uani 1 1 d . . .
F46 F 0.06602(9) 0.63758(6) 0.68538(11) 0.0312(4) Uani 1 1 d . . .
B47 B 0.54581(16) 0.09062(9) 0.5172(2) 0.0145(6) Uani 1 1 d . . .
F48 F 0.53200(9) 0.06975(5) 0.58631(10) 0.0221(4) Uani 1 1 d . . .
F49 F 0.48381(8) 0.10496(4) 0.47189(10) 0.0191(4) Uani 1 1 d . . .
F50 F 0.57539(8) 0.06683(4) 0.46396(10) 0.0195(4) Uani 1 1 d . . .
F51 F 0.59103(8) 0.11966(4) 0.54644(10) 0.0205(4) Uani 1 1 d . . .
B52 B 0.43924(18) 0.23490(10) 0.4478(2) 0.0215(7) Uani 1 1 d . . .
F53 F 0.50358(10) 0.22068(6) 0.48395(14) 0.0485(6) Uani 1 1 d . . .
F54 F 0.44414(13) 0.25966(6) 0.38317(12) 0.0479(6) Uani 1 1 d . . .
F55 F 0.39649(9) 0.20531(5) 0.41601(11) 0.0248(4) Uani 1 1 d . . .
F56 F 0.41292(8) 0.25408(5) 0.51104(10) 0.0203(4) Uani 1 1 d . . .
B57 B 0.54237(18) 0.41384(10) 0.5232(2) 0.0194(7) Uani 1 1 d . . .
F58 F 0.57899(12) 0.44212(6) 0.57246(13) 0.0479(6) Uani 1 1 d . . .
F59 F 0.54341(10) 0.38061(5) 0.57051(11) 0.0330(5) Uani 1 1 d . . .
F60 F 0.47416(9) 0.42555(5) 0.49688(13) 0.0347(5) Uani 1 1 d . . .
F61 F 0.57240(9) 0.40708(5) 0.45419(11) 0.0247(4) Uani 1 1 d . . .
B62 B 0.06061(17) 0.33408(10) 0.7209(2) 0.0192(7) Uani 1 1 d . . .
F63 F 0.05711(9) 0.30946(6) 0.65332(11) 0.0318(5) Uani 1 1 d . . .
F64 F 0.12004(9) 0.35596(6) 0.72942(11) 0.0322(5) Uani 1 1 d . . .
F65 F 0.00227(8) 0.35754(5) 0.70664(11) 0.0230(4) Uani 1 1 d . . .
F66 F 0.06207(8) 0.31391(5) 0.79686(10) 0.0193(4) Uani 1 1 d . . .
B67 B 0.06416(16) 0.01025(9) 0.7354(2) 0.0164(7) Uani 1 1 d . . .
F68 F 0.12222(9) 0.03338(5) 0.74992(11) 0.0254(4) Uani 1 1 d . . .
F69 F 0.06560(9) -0.01302(5) 0.66634(11) 0.0261(4) Uani 1 1 d . . .
F70 F 0.00462(9) 0.03259(5) 0.71867(11) 0.0254(4) Uani 1 1 d . . .
F71 F 0.06286(8) -0.01172(4) 0.80826(10) 0.0184(3) Uani 1 1 d . . .
C72 C 0.42418(16) 0.01690(9) 0.4511(2) 0.0255(7) Uani 1 1 d . . .
H72A H 0.4309 -0.0053 0.4883 0.038 Uiso 1 1 calc R . .
H72B H 0.4268 0.0399 0.4857 0.038 Uiso 1 1 calc R . .
H72C H 0.4602 0.0176 0.4165 0.038 Uiso 1 1 calc R . .
N73 N 0.35567(12) 0.01478(7) 0.39483(15) 0.0181(5) Uani 1 1 d . . .
O74 O 0.30993(11) 0.03587(6) 0.40846(14) 0.0256(5) Uani 1 1 d . . .
O75 O 0.34842(11) -0.00849(6) 0.33762(13) 0.0243(5) Uani 1 1 d . . .
C76 C 0.4126(3) 0.15543(13) 0.9459(3) 0.0689(17) Uani 1 1 d . . .
H76A H 0.4571 0.1577 0.9274 0.103 Uiso 1 1 calc R . .
H76B H 0.4156 0.1355 0.9889 0.103 Uiso 1 1 calc R . .
H76C H 0.4011 0.1795 0.9701 0.103 Uiso 1 1 calc R . .
N77 N 0.35851(16) 0.14569(8) 0.87238(19) 0.0332(7) Uani 1 1 d . . .
O78 O 0.36959(17) 0.15424(9) 0.80320(18) 0.0649(10) Uani 1 1 d . . .
O79 O 0.30803(14) 0.12830(7) 0.88445(18) 0.0474(7) Uani 1 1 d . . .
C80 C 0.54534(16) 0.29484(9) 0.5865(2) 0.0292(8) Uani 1 1 d . . .
H80A H 0.5362 0.2683 0.5974 0.044 Uiso 1 1 calc R . .
H80B H 0.5374 0.2993 0.5251 0.044 Uiso 1 1 calc R . .
H80C H 0.5144 0.3110 0.6123 0.044 Uiso 1 1 calc R . .
N81 N 0.61812(14) 0.30398(7) 0.62401(17) 0.0248(6) Uani 1 1 d . . .
O82 O 0.66262(13) 0.29949(7) 0.58166(16) 0.0386(6) Uani 1 1 d . . .
O83 O 0.63018(12) 0.31455(7) 0.69716(15) 0.0364(6) 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
Fe1A N2A 1.899(2) . ?
Fe1A N9A 1.986(2) . ?
Fe1A N14A 1.978(2) . ?
Fe1A N22A 1.902(2) . ?
Fe1A N29A 1.965(2) . ?
Fe1A N34A 1.980(2) . ?
N2A C3A 1.339(3) . ?
N2A C7A 1.343(3) . ?
C3A C4A 1.381(4) . ?
C3A N8A 1.406(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.400(4) . ?
C5A C6A 1.404(4) . ?
C5A S18A 1.749(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.367(4) . ?
C7A N13A 1.400(3) . ?
N8A N9A 1.381(3) . ?
N8A C12A 1.361(3) . ?
N9A C10A 1.328(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.404(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.362(4) . ?
C12A H12A 0.9500 . ?
N13A N14A 1.374(3) . ?
N13A C17A 1.366(3) . ?
N14A C15A 1.320(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.410(4) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.362(4) . ?
C17A H17A 0.9500 . ?
S18A C19A 1.824(3) . ?
C19A H19A 1.0000 . ?
C19A C20A 1.524(4) . ?
C19A C21A 1.527(4) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
N22A C23A 1.333(3) . ?
N22A C27A 1.333(3) . ?
C23A C24A 1.374(4) . ?
C23A N28A 1.408(3) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.395(4) . ?
C25A C26A 1.410(4) . ?
C25A S38A 1.752(3) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.370(4) . ?
C27A N33A 1.401(3) . ?
N28A N29A 1.375(3) . ?
N28A C32A 1.361(3) . ?
N29A C30A 1.324(3) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.403(4) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.365(4) . ?
C32A H32A 0.9500 . ?
N33A N34A 1.381(3) . ?
N33A C37A 1.356(3) . ?
N34A C35A 1.319(3) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.407(4) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.369(4) . ?
C37A H37A 0.9500 . ?
S38A C39A 1.822(3) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.512(4) . ?
C39A C41A 1.529(4) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
Fe1B N2B 1.903(2) . ?
Fe1B N9B 1.982(2) . ?
Fe1B N14B 1.980(2) . ?
Fe1B N22B 1.894(2) . ?
Fe1B N29B 1.975(2) . ?
Fe1B N34B 1.952(2) . ?
N2B C3B 1.332(3) . ?
N2B C7B 1.341(3) . ?
C3B C4B 1.379(4) . ?
C3B N8B 1.403(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.398(4) . ?
C5B C6B 1.406(4) . ?
C5B S18B 1.749(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.371(4) . ?
C7B N13B 1.400(3) . ?
N8B N9B 1.380(3) . ?
N8B C12B 1.360(3) . ?
N9B C10B 1.330(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.403(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.359(4) . ?
C12B H12B 0.9500 . ?
N13B N14B 1.378(3) . ?
N13B C17B 1.361(3) . ?
N14B C15B 1.319(3) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.409(4) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.361(4) . ?
C17B H17B 0.9500 . ?
S18B C19B 1.829(3) . ?
C19B H19B 1.0000 . ?
C19B C20B 1.520(4) . ?
C19B C21B 1.525(4) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
N22B C23B 1.337(3) . ?
N22B C27B 1.337(3) . ?
C23B C24B 1.377(4) . ?
C23B N28B 1.399(3) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.402(4) . ?
C25B C26B 1.401(4) . ?
C25B S38B 1.749(3) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.378(4) . ?
C27B N33B 1.407(3) . ?
N28B N29B 1.378(3) . ?
N28B C32B 1.356(3) . ?
N29B C30B 1.324(3) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.402(4) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.369(4) . ?
C32B H32B 0.9500 . ?
N33B N34B 1.379(3) . ?
N33B C37B 1.362(3) . ?
N34B C35B 1.327(3) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.407(4) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.356(4) . ?
C37B H37B 0.9500 . ?
S38B C39B 1.841(3) . ?
C39B H39B 1.0000 . ?
C39B C40B 1.503(4) . ?
C39B C41B 1.512(4) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
Fe1C N2C 1.894(2) . ?
Fe1C N9C 1.983(2) . ?
Fe1C N14C 1.987(2) . ?
Fe1C N22C 1.901(2) . ?
Fe1C N29C 1.965(2) . ?
Fe1C N34C 1.969(2) . ?
N2C C3C 1.339(3) . ?
N2C C7C 1.345(3) . ?
C3C C4C 1.377(4) . ?
C3C N8C 1.404(3) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.403(4) . ?
C5C C6C 1.402(4) . ?
C5C S18C 1.750(3) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.367(4) . ?
C7C N13C 1.401(3) . ?
N8C N9C 1.385(3) . ?
N8C C12C 1.362(3) . ?
N9C C10C 1.330(3) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.406(4) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.364(4) . ?
C12C H12C 0.9500 . ?
N13C N14C 1.373(3) . ?
N13C C17C 1.359(3) . ?
N14C C15C 1.321(3) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.405(4) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.371(4) . ?
C17C H17C 0.9500 . ?
S18C C19C 1.822(3) . ?
C19C H19C 1.0000 . ?
C19C C20C 1.515(4) . ?
C19C C21C 1.524(4) . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
N22C C23C 1.335(3) . ?
N22C C27C 1.336(3) . ?
C23C C24C 1.375(4) . ?
C23C N28C 1.400(3) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.392(4) . ?
C25C C26C 1.405(4) . ?
C25C S38C 1.754(3) . ?
C26C H26C 0.9500 . ?
C26C C27C 1.374(4) . ?
C27C N33C 1.402(3) . ?
N28C N29C 1.382(3) . ?
N28C C32C 1.356(3) . ?
N29C C30C 1.326(3) . ?
C30C H30C 0.9500 . ?
C30C C31C 1.406(4) . ?
C31C H31C 0.9500 . ?
C31C C32C 1.361(4) . ?
C32C H32C 0.9500 . ?
N33C N34C 1.385(3) . ?
N33C C37C 1.360(3) . ?
N34C C35C 1.323(3) . ?
C35C H35C 0.9500 . ?
C35C C36C 1.408(4) . ?
C36C H36C 0.9500 . ?
C36C C37C 1.374(4) . ?
C37C H37C 0.9500 . ?
S38C C39C 1.816(3) . ?
C39C H39C 1.0000 . ?
C39C C40C 1.503(5) . ?
C39C C41C 1.540(4) . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
C41C H41G 0.9800 . ?
C41C H41H 0.9800 . ?
C41C H41I 0.9800 . ?
B42 F43 1.389(4) . ?
B42 F44 1.399(4) . ?
B42 F45 1.409(4) . ?
B42 F46 1.385(4) . ?
B47 F48 1.399(3) . ?
B47 F49 1.396(3) . ?
B47 F50 1.401(4) . ?
B47 F51 1.384(3) . ?
B52 F53 1.388(4) . ?
B52 F54 1.373(4) . ?
B52 F55 1.381(4) . ?
B52 F56 1.398(4) . ?
B57 F58 1.390(4) . ?
B57 F59 1.397(4) . ?
B57 F60 1.396(4) . ?
B57 F61 1.369(4) . ?
B62 F63 1.382(4) . ?
B62 F64 1.390(4) . ?
B62 F65 1.403(4) . ?
B62 F66 1.406(4) . ?
B67 F68 1.392(4) . ?
B67 F69 1.384(4) . ?
B67 F70 1.400(4) . ?
B67 F71 1.406(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 N73 1.479(4) . ?
N73 O74 1.222(3) . ?
N73 O75 1.220(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 N77 1.475(4) . ?
N77 O78 1.207(4) . ?
N77 O79 1.216(4) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 N81 1.485(4) . ?
N81 O82 1.216(4) . ?
N81 O83 1.211(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Fe1A N9A 79.36(9) . . ?
N2A Fe1A N14A 79.90(9) . . ?
N2A Fe1A N22A 173.86(9) . . ?
N2A Fe1A N29A 95.42(9) . . ?
N2A Fe1A N34A 105.37(9) . . ?
N14A Fe1A N9A 159.15(9) . . ?
N14A Fe1A N34A 93.32(9) . . ?
N22A Fe1A N9A 104.59(9) . . ?
N22A Fe1A N14A 96.25(9) . . ?
N22A Fe1A N29A 79.89(9) . . ?
N22A Fe1A N34A 79.52(9) . . ?
N29A Fe1A N9A 91.58(9) . . ?
N29A Fe1A N14A 92.40(9) . . ?
N29A Fe1A N34A 159.11(9) . . ?
N34A Fe1A N9A 90.18(9) . . ?
C3A N2A Fe1A 121.03(18) . . ?
C3A N2A C7A 118.4(2) . . ?
C7A N2A Fe1A 119.69(18) . . ?
N2A C3A C4A 123.7(2) . . ?
N2A C3A N8A 110.1(2) . . ?
C4A C3A N8A 126.1(2) . . ?
C3A C4A H4A 121.6 . . ?
C3A C4A C5A 116.7(2) . . ?
C5A C4A H4A 121.6 . . ?
C4A C5A C6A 120.2(2) . . ?
C4A C5A S18A 125.1(2) . . ?
C6A C5A S18A 114.7(2) . . ?
C5A C6A H6A 121.2 . . ?
C7A C6A C5A 117.7(2) . . ?
C7A C6A H6A 121.2 . . ?
N2A C7A C6A 123.2(2) . . ?
N2A C7A N13A 110.5(2) . . ?
C6A C7A N13A 126.3(2) . . ?
N9A N8A C3A 116.2(2) . . ?
C12A N8A C3A 132.3(2) . . ?
C12A N8A N9A 111.5(2) . . ?
N8A N9A Fe1A 112.80(16) . . ?
C10A N9A Fe1A 142.58(19) . . ?
C10A N9A N8A 104.5(2) . . ?
N9A C10A H10A 124.4 . . ?
N9A C10A C11A 111.2(2) . . ?
C11A C10A H10A 124.4 . . ?
C10A C11A H11A 126.9 . . ?
C12A C11A C10A 106.3(2) . . ?
C12A C11A H11A 126.9 . . ?
N8A C12A C11A 106.5(2) . . ?
N8A C12A H12A 126.7 . . ?
C11A C12A H12A 126.7 . . ?
N14A N13A C7A 116.8(2) . . ?
C17A N13A C7A 131.6(2) . . ?
C17A N13A N14A 111.2(2) . . ?
N13A N14A Fe1A 112.26(15) . . ?
C15A N14A Fe1A 142.45(19) . . ?
C15A N14A N13A 105.2(2) . . ?
N14A C15A H15A 124.5 . . ?
N14A C15A C16A 110.9(2) . . ?
C16A C15A H15A 124.5 . . ?
C15A C16A H16A 127.0 . . ?
C17A C16A C15A 106.1(2) . . ?
C17A C16A H16A 127.0 . . ?
N13A C17A H17A 126.8 . . ?
C16A C17A N13A 106.5(2) . . ?
C16A C17A H17A 126.8 . . ?
C5A S18A C19A 105.42(13) . . ?
S18A C19A H19A 109.5 . . ?
C20A C19A S18A 110.33(19) . . ?
C20A C19A H19A 109.5 . . ?
C20A C19A C21A 112.0(2) . . ?
C21A C19A S18A 105.86(19) . . ?
C21A C19A H19A 109.5 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A N22A Fe1A 120.37(17) . . ?
C23A N22A C27A 118.6(2) . . ?
C27A N22A Fe1A 120.68(17) . . ?
N22A C23A C24A 123.6(2) . . ?
N22A C23A N28A 110.1(2) . . ?
C24A C23A N28A 126.3(2) . . ?
C23A C24A H24A 121.4 . . ?
C23A C24A C25A 117.2(2) . . ?
C25A C24A H24A 121.4 . . ?
C24A C25A C26A 120.0(2) . . ?
C24A C25A S38A 124.7(2) . . ?
C26A C25A S38A 115.3(2) . . ?
C25A C26A H26A 121.4 . . ?
C27A C26A C25A 117.1(2) . . ?
C27A C26A H26A 121.4 . . ?
N22A C27A C26A 123.5(2) . . ?
N22A C27A N33A 110.4(2) . . ?
C26A C27A N33A 126.2(2) . . ?
N29A N28A C23A 116.6(2) . . ?
C32A N28A C23A 132.3(2) . . ?
C32A N28A N29A 110.9(2) . . ?
N28A N29A Fe1A 112.81(16) . . ?
C30A N29A Fe1A 141.49(19) . . ?
C30A N29A N28A 105.5(2) . . ?
N29A C30A H30A 124.7 . . ?
N29A C30A C31A 110.7(2) . . ?
C31A C30A H30A 124.7 . . ?
C30A C31A H31A 126.9 . . ?
C32A C31A C30A 106.2(2) . . ?
C32A C31A H31A 126.9 . . ?
N28A C32A C31A 106.7(2) . . ?
N28A C32A H32A 126.7 . . ?
C31A C32A H32A 126.7 . . ?
N34A N33A C27A 116.6(2) . . ?
C37A N33A C27A 131.9(2) . . ?
C37A N33A N34A 111.0(2) . . ?
N33A N34A Fe1A 112.49(15) . . ?
C35A N34A Fe1A 141.99(19) . . ?
C35A N34A N33A 105.3(2) . . ?
N34A C35A H35A 124.5 . . ?
N34A C35A C36A 111.1(2) . . ?
C36A C35A H35A 124.5 . . ?
C35A C36A H36A 127.1 . . ?
C37A C36A C35A 105.7(2) . . ?
C37A C36A H36A 127.1 . . ?
N33A C37A C36A 106.9(2) . . ?
N33A C37A H37A 126.5 . . ?
C36A C37A H37A 126.5 . . ?
C25A S38A C39A 105.41(13) . . ?
S38A C39A H39A 108.8 . . ?
C40A C39A S38A 112.3(2) . . ?
C40A C39A H39A 108.8 . . ?
C40A C39A C41A 111.5(3) . . ?
C41A C39A S38A 106.7(2) . . ?
C41A C39A H39A 108.8 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
N2B Fe1B N9B 79.83(9) . . ?
N2B Fe1B N14B 79.80(9) . . ?
N2B Fe1B N29B 105.89(9) . . ?
N2B Fe1B N34B 94.31(9) . . ?
N14B Fe1B N9B 159.56(9) . . ?
N22B Fe1B N2B 173.99(10) . . ?
N22B Fe1B N9B 102.64(9) . . ?
N22B Fe1B N14B 97.80(9) . . ?
N22B Fe1B N29B 79.67(9) . . ?
N22B Fe1B N34B 80.21(9) . . ?
N29B Fe1B N9B 90.83(9) . . ?
N29B Fe1B N14B 93.23(9) . . ?
N34B Fe1B N9B 91.38(9) . . ?
N34B Fe1B N14B 91.69(9) . . ?
N34B Fe1B N29B 159.75(9) . . ?
C3B N2B Fe1B 120.15(18) . . ?
C3B N2B C7B 118.9(2) . . ?
C7B N2B Fe1B 119.47(18) . . ?
N2B C3B C4B 123.4(2) . . ?
N2B C3B N8B 110.6(2) . . ?
C4B C3B N8B 125.9(2) . . ?
C3B C4B H4B 121.5 . . ?
C3B C4B C5B 117.0(2) . . ?
C5B C4B H4B 121.5 . . ?
C4B C5B C6B 120.2(2) . . ?
C4B C5B S18B 124.3(2) . . ?
C6B C5B S18B 115.5(2) . . ?
C5B C6B H6B 121.3 . . ?
C7B C6B C5B 117.4(2) . . ?
C7B C6B H6B 121.3 . . ?
N2B C7B C6B 123.0(2) . . ?
N2B C7B N13B 110.7(2) . . ?
C6B C7B N13B 126.3(2) . . ?
N9B N8B C3B 116.4(2) . . ?
C12B N8B C3B 132.2(2) . . ?
C12B N8B N9B 111.3(2) . . ?
N8B N9B Fe1B 112.22(16) . . ?
C10B N9B Fe1B 142.92(19) . . ?
C10B N9B N8B 104.8(2) . . ?
N9B C10B H10B 124.6 . . ?
N9B C10B C11B 110.8(2) . . ?
C11B C10B H10B 124.6 . . ?
C10B C11B H11B 126.8 . . ?
C12B C11B C10B 106.5(2) . . ?
C12B C11B H11B 126.8 . . ?
N8B C12B H12B 126.7 . . ?
C11B C12B N8B 106.7(2) . . ?
C11B C12B H12B 126.7 . . ?
N14B N13B C7B 116.6(2) . . ?
C17B N13B C7B 132.0(2) . . ?
C17B N13B N14B 111.2(2) . . ?
N13B N14B Fe1B 112.25(16) . . ?
C15B N14B Fe1B 142.7(2) . . ?
C15B N14B N13B 105.0(2) . . ?
N14B C15B H15B 124.4 . . ?
N14B C15B C16B 111.1(3) . . ?
C16B C15B H15B 124.4 . . ?
C15B C16B H16B 127.0 . . ?
C17B C16B C15B 106.0(3) . . ?
C17B C16B H16B 127.0 . . ?
N13B C17B C16B 106.7(2) . . ?
N13B C17B H17B 126.7 . . ?
C16B C17B H17B 126.7 . . ?
C5B S18B C19B 104.57(12) . . ?
S18B C19B H19B 109.5 . . ?
C20B C19B S18B 110.57(19) . . ?
C20B C19B H19B 109.5 . . ?
C20B C19B C21B 111.8(2) . . ?
C21B C19B S18B 105.91(18) . . ?
C21B C19B H19B 109.5 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23B N22B Fe1B 120.79(18) . . ?
C27B N22B Fe1B 120.13(18) . . ?
C27B N22B C23B 118.9(2) . . ?
N22B C23B C24B 123.0(2) . . ?
N22B C23B N28B 110.2(2) . . ?
C24B C23B N28B 126.9(2) . . ?
C23B C24B H24B 121.4 . . ?
C23B C24B C25B 117.2(3) . . ?
C25B C24B H24B 121.4 . . ?
C24B C25B S38B 115.9(2) . . ?
C26B C25B C24B 120.7(2) . . ?
C26B C25B S38B 123.3(2) . . ?
C25B C26B H26B 121.7 . . ?
C27B C26B C25B 116.6(3) . . ?
C27B C26B H26B 121.7 . . ?
N22B C27B C26B 123.6(3) . . ?
N22B C27B N33B 110.5(2) . . ?
C26B C27B N33B 125.9(2) . . ?
N29B N28B C23B 116.6(2) . . ?
C32B N28B C23B 132.1(2) . . ?
C32B N28B N29B 110.9(2) . . ?
N28B N29B Fe1B 112.55(16) . . ?
C30B N29B Fe1B 141.92(19) . . ?
C30B N29B N28B 105.4(2) . . ?
N29B C30B H30B 124.6 . . ?
N29B C30B C31B 110.8(2) . . ?
C31B C30B H30B 124.6 . . ?
C30B C31B H31B 127.0 . . ?
C32B C31B C30B 106.1(2) . . ?
C32B C31B H31B 127.0 . . ?
N28B C32B C31B 106.8(2) . . ?
N28B C32B H32B 126.6 . . ?
C31B C32B H32B 126.6 . . ?
N34B N33B C27B 115.9(2) . . ?
C37B N33B C27B 133.5(2) . . ?
C37B N33B N34B 110.5(2) . . ?
N33B N34B Fe1B 113.22(17) . . ?
C35B N34B Fe1B 141.3(2) . . ?
C35B N34B N33B 105.4(2) . . ?
N34B C35B H35B 124.7 . . ?
N34B C35B C36B 110.7(3) . . ?
C36B C35B H35B 124.7 . . ?
C35B C36B H36B 126.9 . . ?
C37B C36B C35B 106.1(2) . . ?
C37B C36B H36B 126.9 . . ?
N33B C37B H37B 126.4 . . ?
C36B C37B N33B 107.3(2) . . ?
C36B C37B H37B 126.4 . . ?
C25B S38B C39B 104.33(13) . . ?
S38B C39B H39B 109.3 . . ?
C40B C39B S38B 110.7(2) . . ?
C40B C39B H39B 109.3 . . ?
C40B C39B C41B 112.5(3) . . ?
C41B C39B S38B 105.7(2) . . ?
C41B C39B H39B 109.3 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
N2C Fe1C N9C 79.56(9) . . ?
N2C Fe1C N14C 80.00(9) . . ?
N2C Fe1C N22C 176.63(9) . . ?
N2C Fe1C N29C 97.71(9) . . ?
N2C Fe1C N34C 102.65(9) . . ?
N9C Fe1C N14C 159.56(9) . . ?
N22C Fe1C N9C 102.89(9) . . ?
N22C Fe1C N14C 97.54(9) . . ?
N22C Fe1C N29C 79.97(9) . . ?
N22C Fe1C N34C 79.71(9) . . ?
N29C Fe1C N9C 91.64(9) . . ?
N29C Fe1C N14C 91.23(9) . . ?
N29C Fe1C N34C 159.63(9) . . ?
N34C Fe1C N9C 91.34(9) . . ?
N34C Fe1C N14C 92.97(9) . . ?
C3C N2C Fe1C 121.32(18) . . ?
C3C N2C C7C 118.4(2) . . ?
C7C N2C Fe1C 119.94(18) . . ?
N2C C3C C4C 123.7(2) . . ?
N2C C3C N8C 109.8(2) . . ?
C4C C3C N8C 126.5(2) . . ?
C3C C4C H4C 121.6 . . ?
C3C C4C C5C 116.8(2) . . ?
C5C C4C H4C 121.6 . . ?
C4C C5C S18C 124.8(2) . . ?
C6C C5C C4C 120.3(2) . . ?
C6C C5C S18C 114.8(2) . . ?
C5C C6C H6C 121.2 . . ?
C7C C6C C5C 117.6(2) . . ?
C7C C6C H6C 121.2 . . ?
N2C C7C C6C 123.2(2) . . ?
N2C C7C N13C 110.7(2) . . ?
C6C C7C N13C 126.1(2) . . ?
N9C N8C C3C 116.6(2) . . ?
C12C N8C C3C 132.3(2) . . ?
C12C N8C N9C 110.7(2) . . ?
N8C N9C Fe1C 112.27(16) . . ?
C10C N9C Fe1C 142.49(19) . . ?
C10C N9C N8C 105.2(2) . . ?
N9C C10C H10C 124.6 . . ?
N9C C10C C11C 110.7(2) . . ?
C11C C10C H10C 124.6 . . ?
C10C C11C H11C 126.8 . . ?
C12C C11C C10C 106.3(2) . . ?
C12C C11C H11C 126.8 . . ?
N8C C12C C11C 107.0(2) . . ?
N8C C12C H12C 126.5 . . ?
C11C C12C H12C 126.5 . . ?
N14C N13C C7C 116.9(2) . . ?
C17C N13C C7C 131.2(2) . . ?
C17C N13C N14C 111.7(2) . . ?
N13C N14C Fe1C 111.98(16) . . ?
C15C N14C Fe1C 143.05(19) . . ?
C15C N14C N13C 104.9(2) . . ?
N14C C15C H15C 124.4 . . ?
N14C C15C C16C 111.2(2) . . ?
C16C C15C H15C 124.4 . . ?
C15C C16C H16C 127.0 . . ?
C17C C16C C15C 106.0(2) . . ?
C17C C16C H16C 127.0 . . ?
N13C C17C C16C 106.2(3) . . ?
N13C C17C H17C 126.9 . . ?
C16C C17C H17C 126.9 . . ?
C5C S18C C19C 105.07(12) . . ?
S18C C19C H19C 109.4 . . ?
C20C C19C S18C 110.87(19) . . ?
C20C C19C H19C 109.4 . . ?
C20C C19C C21C 112.2(2) . . ?
C21C C19C S18C 105.47(18) . . ?
C21C C19C H19C 109.4 . . ?
C19C C20C H20G 109.5 . . ?
C19C C20C H20H 109.5 . . ?
C19C C20C H20I 109.5 . . ?
H20G C20C H20H 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C19C C21C H21G 109.5 . . ?
C19C C21C H21H 109.5 . . ?
C19C C21C H21I 109.5 . . ?
H21G C21C H21H 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C23C N22C Fe1C 120.08(18) . . ?
C23C N22C C27C 118.9(2) . . ?
C27C N22C Fe1C 120.81(18) . . ?
N22C C23C C24C 123.3(2) . . ?
N22C C23C N28C 110.7(2) . . ?
C24C C23C N28C 126.1(2) . . ?
C23C C24C H24C 121.4 . . ?
C23C C24C C25C 117.1(2) . . ?
C25C C24C H24C 121.4 . . ?
C24C C25C C26C 120.6(2) . . ?
C24C C25C S38C 124.3(2) . . ?
C26C C25C S38C 115.1(2) . . ?
C25C C26C H26C 121.5 . . ?
C27C C26C C25C 116.9(2) . . ?
C27C C26C H26C 121.5 . . ?
N22C C27C C26C 123.2(2) . . ?
N22C C27C N33C 110.2(2) . . ?
C26C C27C N33C 126.6(2) . . ?
N29C N28C C23C 116.3(2) . . ?
C32C N28C C23C 132.5(2) . . ?
C32C N28C N29C 111.0(2) . . ?
N28C N29C Fe1C 112.67(16) . . ?
C30C N29C Fe1C 142.17(19) . . ?
C30C N29C N28C 105.1(2) . . ?
N29C C30C H30C 124.7 . . ?
N29C C30C C31C 110.6(2) . . ?
C31C C30C H30C 124.7 . . ?
C30C C31C H31C 126.8 . . ?
C32C C31C C30C 106.3(2) . . ?
C32C C31C H31C 126.8 . . ?
N28C C32C C31C 106.9(2) . . ?
N28C C32C H32C 126.6 . . ?
C31C C32C H32C 126.6 . . ?
N34C N33C C27C 116.5(2) . . ?
C37C N33C C27C 132.4(2) . . ?
C37C N33C N34C 111.1(2) . . ?
N33C N34C Fe1C 112.75(15) . . ?
C35C N34C Fe1C 142.12(18) . . ?
C35C N34C N33C 105.1(2) . . ?
N34C C35C H35C 124.4 . . ?
N34C C35C C36C 111.3(2) . . ?
C36C C35C H35C 124.4 . . ?
C35C C36C H36C 127.1 . . ?
C37C C36C C35C 105.8(2) . . ?
C37C C36C H36C 127.1 . . ?
N33C C37C C36C 106.8(2) . . ?
N33C C37C H37C 126.6 . . ?
C36C C37C H37C 126.6 . . ?
C25C S38C C39C 105.27(13) . . ?
S38C C39C H39C 108.8 . . ?
C40C C39C S38C 112.2(3) . . ?
C40C C39C H39C 108.8 . . ?
C40C C39C C41C 112.8(3) . . ?
C41C C39C S38C 105.3(2) . . ?
C41C C39C H39C 108.8 . . ?
C39C C40C H40G 109.5 . . ?
C39C C40C H40H 109.5 . . ?
C39C C40C H40I 109.5 . . ?
H40G C40C H40H 109.5 . . ?
H40G C40C H40I 109.5 . . ?
H40H C40C H40I 109.5 . . ?
C39C C41C H41G 109.5 . . ?
C39C C41C H41H 109.5 . . ?
C39C C41C H41I 109.5 . . ?
H41G C41C H41H 109.5 . . ?
H41G C41C H41I 109.5 . . ?
H41H C41C H41I 109.5 . . ?
F43 B42 F44 109.1(2) . . ?
F43 B42 F45 109.6(3) . . ?
F44 B42 F45 109.0(2) . . ?
F46 B42 F43 110.2(3) . . ?
F46 B42 F44 109.7(3) . . ?
F46 B42 F45 109.2(2) . . ?
F48 B47 F50 109.2(2) . . ?
F49 B47 F48 108.8(2) . . ?
F49 B47 F50 109.0(2) . . ?
F51 B47 F48 109.4(2) . . ?
F51 B47 F49 110.7(2) . . ?
F51 B47 F50 109.7(2) . . ?
F53 B52 F56 107.9(3) . . ?
F54 B52 F53 111.0(3) . . ?
F54 B52 F55 109.3(3) . . ?
F54 B52 F56 108.9(3) . . ?
F55 B52 F53 109.1(3) . . ?
F55 B52 F56 110.6(3) . . ?
F58 B57 F59 110.2(3) . . ?
F58 B57 F60 109.1(3) . . ?
F60 B57 F59 109.2(3) . . ?
F61 B57 F58 109.1(3) . . ?
F61 B57 F59 109.0(2) . . ?
F61 B57 F60 110.2(3) . . ?
F63 B62 F64 110.2(3) . . ?
F63 B62 F65 109.0(2) . . ?
F63 B62 F66 110.4(3) . . ?
F64 B62 F65 109.7(3) . . ?
F64 B62 F66 108.5(2) . . ?
F65 B62 F66 109.0(2) . . ?
F68 B67 F70 109.6(2) . . ?
F68 B67 F71 109.2(2) . . ?
F69 B67 F68 110.1(3) . . ?
F69 B67 F70 108.9(2) . . ?
F69 B67 F71 109.9(2) . . ?
F70 B67 F71 109.1(2) . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N73 C72 H72A 109.5 . . ?
N73 C72 H72B 109.5 . . ?
N73 C72 H72C 109.5 . . ?
O74 N73 C72 118.8(2) . . ?
O75 N73 C72 117.2(2) . . ?
O75 N73 O74 124.0(2) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N77 C76 H76A 109.5 . . ?
N77 C76 H76B 109.5 . . ?
N77 C76 H76C 109.5 . . ?
O78 N77 C76 116.5(3) . . ?
O78 N77 O79 124.5(3) . . ?
O79 N77 C76 118.9(3) . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N81 C80 H80A 109.5 . . ?
N81 C80 H80B 109.5 . . ?
N81 C80 H80C 109.5 . . ?
O82 N81 C80 119.3(3) . . ?
O83 N81 C80 117.3(3) . . ?
O83 N81 O82 123.3(3) . . ?

