# 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_164mnhnu
_database_code_depnum_ccdc_archive 'CCDC 1976559'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_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)
diperchlorate nitromethane solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(Cl O4), C H3 N O2'
_chemical_formula_sum            'C29 H33 Cl2 Fe N11 O10 S2'
_chemical_formula_weight         886.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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'
S S 0.1246 0.1234 '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                   20.5362(5)
_cell_length_b                   11.8044(3)
_cell_length_c                   15.7396(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.257(3)
_cell_angle_gamma                90.00
_cell_volume                     3728.58(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      32.73
_cell_measurement_theta_min      3.19
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31c (release 07-02-2014 CrysAlis171 .NET)
(compiled Feb  7 2014,14:07:06)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.132
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59400
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         3.03
_diffrn_ambient_temperature      10(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 0.924
__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                9976
_reflns_number_total             13139
_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         1.482
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         13139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      1.155
_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)+(0.0438P)²+12.6440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1711
_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. 

 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:
 C19(H19), C39(H39)
2.b Me refined with riding coordinates:
 C52(H52A,H52B,H52C)
2.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)
2.d 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 0.22230(2) 0.59755(4) 0.06819(3) 0.01011(10) Uani 1 1 d . A .
N2 N 0.11746(13) 0.6256(2) 0.04213(18) 0.0107(5) Uani 1 1 d . A .
C3 C 0.08912(15) 0.7034(3) -0.0149(2) 0.0101(6) Uani 1 1 d . . .
C4 C 0.02269(16) 0.7353(3) -0.0283(2) 0.0115(6) Uani 1 1 d . A 2
H4 H 0.0043 0.7908 -0.0704 0.014 Uiso 1 1 calc R . .
C5 C -0.01609(15) 0.6815(3) 0.0233(2) 0.0103(6) Uani 1 1 d . . .
C6 C 0.01303(16) 0.5995(3) 0.0843(2) 0.0117(6) Uani 1 1 d . A .
H6 H -0.0121 0.5622 0.1201 0.014 Uiso 1 1 calc R . .
C7 C 0.07910(15) 0.5752(3) 0.0902(2) 0.0104(6) Uani 1 1 d . . .
N8 N 0.13476(13) 0.7535(2) -0.05926(18) 0.0105(5) Uani 1 1 d . A .
N9 N 0.20114(13) 0.7283(2) -0.03095(18) 0.0121(5) Uani 1 1 d . . .
C10 C 0.23222(16) 0.7916(3) -0.0792(2) 0.0136(6) Uani 1 1 d . A .
H10 H 0.2792 0.7934 -0.0739 0.016 Uiso 1 1 calc R . .
C11 C 0.18659(17) 0.8557(3) -0.1392(2) 0.0144(6) Uani 1 1 d . . .
H11 H 0.1966 0.9069 -0.1813 0.017 Uiso 1 1 calc R A .
C12 C 0.12519(16) 0.8300(3) -0.1251(2) 0.0122(6) Uani 1 1 d . A .
H12 H 0.0838 0.8597 -0.1554 0.015 Uiso 1 1 calc R . .
N13 N 0.11396(13) 0.4942(2) 0.14847(18) 0.0115(5) Uani 1 1 d . A .
N14 N 0.18120(14) 0.4832(2) 0.15429(18) 0.0120(5) Uani 1 1 d . . .
C15 C 0.19907(17) 0.3981(3) 0.2093(2) 0.0143(6) Uani 1 1 d . A .
H15 H 0.2434 0.3709 0.2268 0.017 Uiso 1 1 calc R . .
C16 C 0.14429(18) 0.3531(3) 0.2387(2) 0.0163(7) Uani 1 1 d . . .
H16 H 0.1444 0.2920 0.2780 0.020 Uiso 1 1 calc R A .
C17 C 0.09075(17) 0.4166(3) 0.1983(2) 0.0140(6) Uani 1 1 d . A .
H17 H 0.0459 0.4079 0.2041 0.017 Uiso 1 1 calc R . .
S18 S -0.10058(4) 0.70586(7) 0.01785(5) 0.01192(15) Uani 1 1 d . A .
C19 C -0.11941(16) 0.8385(3) -0.0415(2) 0.0126(6) Uani 1 1 d . . .
H19 H -0.1042 0.8337 -0.0977 0.015 Uiso 1 1 calc R A .
C20 C -0.08493(17) 0.9376(3) 0.0115(2) 0.0152(6) Uani 1 1 d . A .
H20A H -0.0941 1.0074 -0.0227 0.023 Uiso 1 1 calc R . .
H20B H -0.0368 0.9240 0.0262 0.023 Uiso 1 1 calc R . .
H20C H -0.1017 0.9451 0.0650 0.023 Uiso 1 1 calc R . .
C21 C -0.19512(16) 0.8502(3) -0.0600(2) 0.0171(7) Uani 1 1 d . A .
H21A H -0.2103 0.8506 -0.0050 0.026 Uiso 1 1 calc R . .
H21B H -0.2155 0.7862 -0.0957 0.026 Uiso 1 1 calc R . .
H21C H -0.2082 0.9212 -0.0912 0.026 Uiso 1 1 calc R . .
N22 N 0.32522(13) 0.5692(2) 0.11929(18) 0.0116(5) Uani 1 1 d . . .
C23 C 0.35847(16) 0.4869(3) 0.0879(2) 0.0121(6) Uani 1 1 d . A .
C24 C 0.42265(16) 0.4559(3) 0.1243(2) 0.0123(6) Uani 1 1 d . . .
H24 H 0.4443 0.3963 0.1005 0.015 Uiso 1 1 calc R A .
C25 C 0.45512(16) 0.5161(3) 0.1982(2) 0.0129(6) Uani 1 1 d . A .
C26 C 0.42288(16) 0.6056(3) 0.2301(2) 0.0133(6) Uani 1 1 d . . .
H26 H 0.4445 0.6496 0.2784 0.016 Uiso 1 1 calc R A .
C27 C 0.35779(16) 0.6271(3) 0.1877(2) 0.0112(6) Uani 1 1 d . A .
N28 N 0.31966(13) 0.4372(2) 0.01264(18) 0.0116(5) Uani 1 1 d . . .
N29 N 0.25431(13) 0.4702(2) -0.01343(18) 0.0117(5) Uani 1 1 d . A .
C30 C 0.23168(17) 0.4168(3) -0.0882(2) 0.0137(6) Uani 1 1 d . . .
H30 H 0.1875 0.4230 -0.1216 0.016 Uiso 1 1 calc R A .
C31 C 0.28177(17) 0.3499(3) -0.1112(2) 0.0158(6) Uani 1 1 d . A .
H31 H 0.2780 0.3036 -0.1614 0.019 Uiso 1 1 calc R . .
C32 C 0.33734(17) 0.3654(3) -0.0463(2) 0.0149(6) Uani 1 1 d . A .
H32 H 0.3800 0.3323 -0.0431 0.018 Uiso 1 1 calc R . .
N33 N 0.31845(13) 0.7135(2) 0.21292(18) 0.0123(5) Uani 1 1 d . . .
N34 N 0.25434(14) 0.7255(2) 0.16713(18) 0.0124(5) Uani 1 1 d . A .
C35 C 0.23075(17) 0.8148(3) 0.2017(2) 0.0139(6) Uani 1 1 d . . .
H35 H 0.1869 0.8440 0.1831 0.017 Uiso 1 1 calc R A .
C36 C 0.27933(17) 0.8608(3) 0.2699(2) 0.0144(6) Uani 1 1 d . A .
H36 H 0.2747 0.9247 0.3049 0.017 Uiso 1 1 calc R . .
C37 C 0.33430(17) 0.7942(3) 0.2750(2) 0.0133(6) Uani 1 1 d . A .
H37 H 0.3759 0.8028 0.3147 0.016 Uiso 1 1 calc R . .
S38 S 0.53496(4) 0.46718(8) 0.24573(6) 0.01567(17) Uani 1 1 d . . .
C39 C 0.57137(17) 0.5782(3) 0.3213(2) 0.0158(7) Uani 1 1 d . A .
H39 H 0.5397 0.5981 0.3593 0.019 Uiso 1 1 calc R . .
C40 C 0.58606(19) 0.6836(3) 0.2727(3) 0.0214(8) Uani 1 1 d . . .
H40A H 0.6061 0.7418 0.3146 0.032 Uiso 1 1 calc R A .
H40B H 0.5445 0.7126 0.2368 0.032 Uiso 1 1 calc R . .
H40C H 0.6171 0.6643 0.2354 0.032 Uiso 1 1 calc R . .
C41 C 0.63494(17) 0.5288(3) 0.3771(2) 0.0188(7) Uani 1 1 d . . .
H41A H 0.6661 0.5097 0.3400 0.028 Uiso 1 1 calc R A .
H41B H 0.6241 0.4603 0.4064 0.028 Uiso 1 1 calc R . .
H41C H 0.6555 0.5848 0.4206 0.028 Uiso 1 1 calc R . .
Cl42 Cl 0.45204(4) 0.78654(7) 0.49580(5) 0.01509(16) Uani 1 1 d . B 1
O43 O 0.50691(13) 0.8429(3) 0.55151(18) 0.0239(6) Uani 1 1 d . B 1
O44 O 0.39961(15) 0.8654(3) 0.46289(19) 0.0284(7) Uani 1 1 d . B 1
O45 O 0.42700(17) 0.6994(3) 0.5438(2) 0.0332(7) Uani 1 1 d . B 1
O46 O 0.47588(13) 0.7363(2) 0.42358(16) 0.0184(5) Uani 1 1 d . B 1
Cl47 Cl 0.07664(4) 0.97900(7) 0.22536(5) 0.01187(15) Uani 1 1 d . . .
O48 O 0.14001(12) 1.0318(2) 0.22536(16) 0.0156(5) Uani 1 1 d . . .
O49 O 0.02342(12) 1.0606(2) 0.19724(17) 0.0173(5) Uani 1 1 d . . .
O50 O 0.07547(12) 0.9424(2) 0.31311(15) 0.0151(5) Uani 1 1 d . . .
O51 O 0.06741(13) 0.8829(2) 0.16792(16) 0.0173(5) Uani 1 1 d . . .
C52 C 0.56845(18) 0.5484(3) 0.5723(3) 0.0204(7) Uani 1 1 d . . .
H52A H 0.5481 0.4736 0.5746 0.031 Uiso 1 1 calc R . .
H52B H 0.5742 0.5631 0.5131 0.031 Uiso 1 1 calc R . .
H52C H 0.5395 0.6065 0.5890 0.031 Uiso 1 1 calc R . .
N53 N 0.63468(15) 0.5512(3) 0.6335(2) 0.0174(6) Uani 1 1 d . . .
O54 O 0.64650(14) 0.6311(3) 0.6826(2) 0.0272(6) Uani 1 1 d . . .
O55 O 0.67258(14) 0.4714(3) 0.63348(19) 0.0252(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
Fe1 N2 2.130(3) . ?
Fe1 N9 2.172(3) . ?
Fe1 N14 2.204(3) . ?
Fe1 N22 2.122(3) . ?
Fe1 N29 2.168(3) . ?
Fe1 N34 2.169(3) . ?
N2 C3 1.329(4) . ?
N2 C7 1.342(4) . ?
C3 C4 1.388(4) . ?
C3 N8 1.412(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(4) . ?
C5 C6 1.404(5) . ?
C5 S18 1.743(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(4) . ?
C7 N13 1.410(4) . ?
N8 N9 1.374(4) . ?
N8 C12 1.357(4) . ?
N9 C10 1.322(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.360(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.371(4) . ?
N13 C17 1.357(4) . ?
N14 C15 1.326(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(5) . ?
C17 H17 0.9500 . ?
S18 C19 1.822(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.521(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 1.340(4) . ?
N22 C27 1.330(4) . ?
C23 C24 1.370(4) . ?
C23 N28 1.408(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.406(5) . ?
C25 C26 1.395(5) . ?
C25 S38 1.749(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C27 N33 1.409(4) . ?
N28 N29 1.374(4) . ?
N28 C32 1.362(4) . ?
N29 C30 1.329(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.404(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.368(4) . ?
N33 C37 1.354(4) . ?
N34 C35 1.324(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.410(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(5) . ?
C37 H37 0.9500 . ?
S38 C39 1.821(4) . ?
C39 H39 1.0000 . ?
C39 C40 1.525(5) . ?
C39 C41 1.525(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 . ?
Cl42 O43 1.436(3) . ?
Cl42 O44 1.434(3) . ?
Cl42 O45 1.434(3) . ?
Cl42 O46 1.456(3) . ?
Cl47 O48 1.443(2) . ?
Cl47 O49 1.453(3) . ?
Cl47 O50 1.452(2) . ?
Cl47 O51 1.438(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 N53 1.491(5) . ?
N53 O54 1.211(4) . ?
N53 O55 1.222(4) . ?

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 73.16(10) . . ?
N2 Fe1 N29 114.51(10) . . ?
N2 Fe1 N34 99.79(11) . . ?
N9 Fe1 N14 146.38(10) . . ?
N22 Fe1 N2 169.09(11) . . ?
N22 Fe1 N9 114.56(11) . . ?
N22 Fe1 N14 98.68(11) . . ?
N22 Fe1 N29 73.28(10) . . ?
N22 Fe1 N34 73.26(10) . . ?
N29 Fe1 N9 96.12(11) . . ?
N29 Fe1 N14 98.25(11) . . ?
N29 Fe1 N34 145.52(10) . . ?
N34 Fe1 N9 90.26(11) . . ?
N34 Fe1 N14 94.74(11) . . ?
C3 N2 Fe1 121.1(2) . . ?
C3 N2 C7 117.5(3) . . ?
C7 N2 Fe1 120.9(2) . . ?
N2 C3 C4 124.5(3) . . ?
N2 C3 N8 112.5(3) . . ?
C4 C3 N8 123.0(3) . . ?
C3 C4 H4 121.7 . . ?
C3 C4 C5 116.7(3) . . ?
C5 C4 H4 121.7 . . ?
C4 C5 S18 125.3(3) . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 S18 115.0(2) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.5(3) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C6 124.1(3) . . ?
N2 C7 N13 112.9(3) . . ?
C6 C7 N13 123.0(3) . . ?
N9 N8 C3 117.8(3) . . ?
C12 N8 C3 130.7(3) . . ?
C12 N8 N9 111.4(3) . . ?
N8 N9 Fe1 114.8(2) . . ?
C10 N9 Fe1 140.1(2) . . ?
C10 N9 N8 105.0(3) . . ?
N9 C10 H10 124.5 . . ?
N9 C10 C11 110.9(3) . . ?
C11 C10 H10 124.5 . . ?
C10 C11 H11 126.9 . . ?
C12 C11 C10 106.2(3) . . ?
C12 C11 H11 126.9 . . ?
N8 C12 C11 106.5(3) . . ?
N8 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 118.2(3) . . ?
C17 N13 C7 129.9(3) . . ?
C17 N13 N14 111.7(3) . . ?
N13 N14 Fe1 114.4(2) . . ?
C15 N14 Fe1 140.9(2) . . ?
C15 N14 N13 104.5(3) . . ?
N14 C15 H15 124.1 . . ?
N14 C15 C16 111.8(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 107.0(3) . . ?
N13 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C5 S18 C19 105.54(16) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 110.9(2) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 111.9(3) . . ?
C21 C19 S18 105.8(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 121.3(2) . . ?
C27 N22 Fe1 121.0(2) . . ?
C27 N22 C23 117.6(3) . . ?
N22 C23 C24 124.0(3) . . ?
N22 C23 N28 111.7(3) . . ?
C24 C23 N28 124.2(3) . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.1(3) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 S38 115.1(3) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 S38 124.7(3) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.7(3) . . ?
C27 C26 H26 121.6 . . ?
N22 C27 C26 124.3(3) . . ?
N22 C27 N33 112.3(3) . . ?
C26 C27 N33 123.4(3) . . ?
N29 N28 C23 118.4(3) . . ?
C32 N28 C23 130.4(3) . . ?
C32 N28 N29 111.0(3) . . ?
N28 N29 Fe1 114.8(2) . . ?
C30 N29 Fe1 139.5(2) . . ?
C30 N29 N28 105.4(3) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 111.0(3) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 127.1 . . ?
C32 C31 C30 105.8(3) . . ?
C32 C31 H31 127.1 . . ?
N28 C32 C31 106.8(3) . . ?
N28 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N34 N33 C27 118.2(3) . . ?
C37 N33 C27 130.4(3) . . ?
C37 N33 N34 111.3(3) . . ?
N33 N34 Fe1 114.6(2) . . ?
C35 N34 Fe1 140.2(2) . . ?
C35 N34 N33 105.2(3) . . ?
N34 C35 H35 124.5 . . ?
N34 C35 C36 111.0(3) . . ?
C36 C35 H35 124.5 . . ?
C35 C36 H36 127.3 . . ?
C37 C36 C35 105.4(3) . . ?
C37 C36 H36 127.3 . . ?
N33 C37 C36 107.1(3) . . ?
N33 C37 H37 126.4 . . ?
C36 C37 H37 126.4 . . ?
C25 S38 C39 105.03(16) . . ?
S38 C39 H39 109.3 . . ?
C40 C39 S38 110.9(3) . . ?
C40 C39 H39 109.3 . . ?
C40 C39 C41 111.4(3) . . ?
C41 C39 S38 106.5(2) . . ?
C41 C39 H39 109.3 . . ?
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 . . ?
O43 Cl42 O46 108.36(16) . . ?
O44 Cl42 O43 110.60(18) . . ?
O44 Cl42 O46 109.47(16) . . ?
O45 Cl42 O43 109.47(19) . . ?
O45 Cl42 O44 109.3(2) . . ?
O45 Cl42 O46 109.66(17) . . ?
O48 Cl47 O49 109.49(15) . . ?
O48 Cl47 O50 108.99(15) . . ?
O50 Cl47 O49 108.86(15) . . ?
O51 Cl47 O48 109.84(15) . . ?
O51 Cl47 O49 109.94(16) . . ?
O51 Cl47 O50 109.69(15) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N53 C52 H52A 109.5 . . ?
N53 C52 H52B 109.5 . . ?
N53 C52 H52C 109.5 . . ?
O54 N53 C52 117.5(3) . . ?
O54 N53 O55 124.0(3) . . ?
O55 N53 C52 118.4(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_no2120
_database_code_depnum_ccdc_archive 'CCDC 1976561'
_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 nitromethane solvate
;
_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
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                   19.7604(2)
_cell_length_b                   11.9415(2)
_cell_length_c                   16.0710(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.996(1)
_cell_angle_gamma                90.00
_cell_volume                     3722.63(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7934
_cell_measurement_temperature    120(2)
_cell_measurement_theta_min      4.32
_cell_measurement_theta_max      73.56
_exptl_absorpt_coefficient_mu    5.066
_exptl_absorpt_correction_T_min  0.343
_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    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16022
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.84
_diffrn_reflns_theta_min         4.35
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.963
_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_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_number_gt                5972
_reflns_number_total             7248
_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         0.854
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7248
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.104
_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)+(0.0628P)²+3.6277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1348
_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 0.51:0.49. These were therefore modelled as equally 
 occupied, using the refined restraints B---F = 1.39(2) and F...F = 
 2.27(2) Å.  The nitromethane is also disordered, and modelled over two 
 equally occupied sites with the fixed restraints C---N = 1.45(2), N---O = 
 1.22(2), O...O = 2.09(2) and C...O = 2.32(2) Å. All crystallographically 
 ordered 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
 C52A-N53A = C52B-N53B
 1.45 with sigma of 0.02
 N53A-O54A = N53A-O55A = N53B-O54B = N53B-O55B
 1.22 with sigma of 0.02
 O54A-O55A = O54B-O55B
 2.09 with sigma of 0.02
 C52A-O54A = C52A-O55A = C52B-O54B = C52B-O55B
 2.3 with sigma of 0.02
 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) C52A(0.5) H52A(0.5) H52B(0.5)
 H52C(0.5) N53A(0.5) O54A(0.5) O55A(0.5) C52B(0.5) H52D(0.5) H52E(0.5)
 H52F(0.5) N53B(0.5) O54B(0.5) O55B(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Me refined with riding coordinates:
 C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F)
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), 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 0.22363(2) 0.61727(4) 0.06621(3) 0.01615(13) Uani 1 1 d . . .
N2 N 0.12630(12) 0.6365(2) 0.03695(17) 0.0185(5) Uani 1 1 d . . .
C3 C 0.09873(15) 0.7132(3) -0.0199(2) 0.0194(6) Uani 1 1 d . . .
C4 C 0.02976(15) 0.7413(3) -0.0355(2) 0.0206(6) Uani 1 1 d . . .
H4 H 0.0115 0.7952 -0.0773 0.025 Uiso 1 1 calc R . .
C5 C -0.01225(15) 0.6869(3) 0.0129(2) 0.0214(6) Uani 1 1 d . . .
C6 C 0.01632(16) 0.6061(3) 0.0735(2) 0.0219(6) Uani 1 1 d . . .
H6 H -0.0113 0.5677 0.1066 0.026 Uiso 1 1 calc R . .
C7 C 0.08534(15) 0.5851(3) 0.0828(2) 0.0194(6) Uani 1 1 d . . .
N8 N 0.15005(12) 0.7623(2) -0.05736(17) 0.0198(5) Uani 1 1 d . . .
N9 N 0.21748(12) 0.7350(2) -0.02241(17) 0.0206(5) Uani 1 1 d . . .
C10 C 0.25517(16) 0.7977(3) -0.0633(2) 0.0242(7) Uani 1 1 d . . .
H10 H 0.3041 0.7975 -0.0530 0.029 Uiso 1 1 calc R . .
C11 C 0.21343(18) 0.8653(3) -0.1243(2) 0.0290(7) Uani 1 1 d . . .
H11 H 0.2286 0.9173 -0.1616 0.035 Uiso 1 1 calc R . .
C12 C 0.14740(16) 0.8411(3) -0.1192(2) 0.0244(7) Uani 1 1 d . . .
H12 H 0.1070 0.8730 -0.1522 0.029 Uiso 1 1 calc R . .
N13 N 0.12341(13) 0.5098(2) 0.14073(17) 0.0210(5) Uani 1 1 d . . .
N14 N 0.19301(13) 0.5052(2) 0.14237(17) 0.0198(5) Uani 1 1 d . . .
C15 C 0.21609(17) 0.4246(3) 0.1966(2) 0.0268(7) Uani 1 1 d . . .
H15 H 0.2629 0.4019 0.2108 0.032 Uiso 1 1 calc R . .
C16 C 0.16188(19) 0.3767(3) 0.2307(2) 0.0323(8) Uani 1 1 d . . .
H16 H 0.1652 0.3178 0.2710 0.039 Uiso 1 1 calc R . .
C17 C 0.10396(17) 0.4326(3) 0.1935(2) 0.0275(7) Uani 1 1 d . . .
H17 H 0.0585 0.4200 0.2027 0.033 Uiso 1 1 calc R . .
S18 S -0.10073(4) 0.70872(7) 0.00382(6) 0.02652(19) Uani 1 1 d . . .
C19 C -0.11736(16) 0.8447(3) -0.0478(2) 0.0259(7) Uani 1 1 d . . .
H19 H -0.0974 0.8461 -0.1005 0.031 Uiso 1 1 calc R . .
C20 C -0.0858(2) 0.9382(3) 0.0112(3) 0.0408(9) Uani 1 1 d . . .
H20A H -0.0942 1.0103 -0.0181 0.061 Uiso 1 1 calc R . .
H20B H -0.0360 0.9260 0.0279 0.061 Uiso 1 1 calc R . .
H20C H -0.1067 0.9387 0.0618 0.061 Uiso 1 1 calc R . .
C21 C -0.19540(18) 0.8556(3) -0.0712(3) 0.0388(9) Uani 1 1 d . . .
H21A H -0.2149 0.8545 -0.0196 0.058 Uiso 1 1 calc R . .
H21B H -0.2142 0.7931 -0.1079 0.058 Uiso 1 1 calc R . .
H21C H -0.2073 0.9264 -0.1013 0.058 Uiso 1 1 calc R . .
N22 N 0.32008(13) 0.5983(2) 0.10623(17) 0.0188(5) Uani 1 1 d . . .
C23 C 0.35517(15) 0.5198(3) 0.0732(2) 0.0193(6) Uani 1 1 d . . .
C24 C 0.42295(16) 0.4952(3) 0.1037(2) 0.0231(7) Uani 1 1 d . . .
H24 H 0.4466 0.4395 0.0781 0.028 Uiso 1 1 calc R . .
C25 C 0.45614(16) 0.5563(3) 0.1749(2) 0.0244(7) Uani 1 1 d . . .
C26 C 0.42036(16) 0.6390(3) 0.2106(2) 0.0233(7) Uani 1 1 d . . .
H26 H 0.4420 0.6818 0.2581 0.028 Uiso 1 1 calc R . .
C27 C 0.35217(15) 0.6556(3) 0.1736(2) 0.0205(6) Uani 1 1 d . . .
N28 N 0.31230(12) 0.4683(2) 0.00352(17) 0.0194(5) Uani 1 1 d . . .
N29 N 0.24435(12) 0.5013(2) -0.01384(16) 0.0183(5) Uani 1 1 d . . .
C30 C 0.21639(15) 0.4468(3) -0.0831(2) 0.0203(6) Uani 1 1 d . . .
H30 H 0.1695 0.4532 -0.1104 0.024 Uiso 1 1 calc R . .
C31 C 0.26535(16) 0.3777(3) -0.1113(2) 0.0249(7) Uani 1 1 d . . .
H31 H 0.2579 0.3299 -0.1595 0.030 Uiso 1 1 calc R . .
C32 C 0.32594(17) 0.3939(3) -0.0546(2) 0.0248(7) Uani 1 1 d . . .
H32 H 0.3691 0.3596 -0.0560 0.030 Uiso 1 1 calc R . .
N33 N 0.30665(13) 0.7314(2) 0.20049(17) 0.0217(5) Uani 1 1 d . . .
N34 N 0.23948(13) 0.7298(2) 0.15705(17) 0.0210(5) Uani 1 1 d . . .
C35 C 0.20793(17) 0.8107(3) 0.1910(2) 0.0259(7) Uani 1 1 d . . .
H35 H 0.1607 0.8300 0.1736 0.031 Uiso 1 1 calc R . .
C36 C 0.2539(2) 0.8640(3) 0.2564(2) 0.0322(8) Uani 1 1 d . . .
H36 H 0.2437 0.9245 0.2904 0.039 Uiso 1 1 calc R . .
C37 C 0.31549(18) 0.8123(3) 0.2615(2) 0.0285(7) Uani 1 1 d . . .
H37 H 0.3569 0.8292 0.3001 0.034 Uiso 1 1 calc R . .
S38 S 0.54124(4) 0.51612(9) 0.21533(6) 0.0369(2) Uani 1 1 d . . .
C39 C 0.57042(19) 0.6056(5) 0.3058(3) 0.0540(14) Uani 1 1 d . . .
H39 H 0.5328 0.6130 0.3392 0.065 Uiso 1 1 calc R . .
C40 C 0.5889(3) 0.7200(5) 0.2779(5) 0.091(2) Uani 1 1 d . . .
H40A H 0.6043 0.7672 0.3277 0.137 Uiso 1 1 calc R . .
H40B H 0.5483 0.7539 0.2421 0.137 Uiso 1 1 calc R . .
H40C H 0.6260 0.7133 0.2455 0.137 Uiso 1 1 calc R . .
C41 C 0.6319(2) 0.5436(6) 0.3598(4) 0.084(2) Uani 1 1 d . . .
H41A H 0.6688 0.5355 0.3272 0.126 Uiso 1 1 calc R . .
H41B H 0.6170 0.4693 0.3749 0.126 Uiso 1 1 calc R . .
H41C H 0.6490 0.5864 0.4115 0.126 Uiso 1 1 calc R . .
B42A B 0.4501(7) 0.7667(13) 0.4739(8) 0.026(9) Uiso 0.50 1 d PD A 1
F43A F 0.5178(3) 0.7952(6) 0.4991(4) 0.0657(19) Uiso 0.50 1 d PD A 1
F44A F 0.4015(3) 0.8512(5) 0.4482(4) 0.0326(16) Uiso 0.50 1 d PD A 1
F45A F 0.4240(3) 0.6944(5) 0.5227(4) 0.0465(17) Uiso 0.50 1 d PD A 1
F46A F 0.4690(3) 0.7207(4) 0.4039(3) 0.0385(11) Uiso 0.50 1 d PD A 1
B42B B 0.4503(8) 0.7740(12) 0.4731(9) 0.034(11) Uiso 0.50 1 d PD B 2
F43B F 0.51022(19) 0.8215(3) 0.5230(3) 0.0224(8) Uiso 0.50 1 d PD B 2
F44B F 0.4118(3) 0.8657(5) 0.4384(4) 0.0386(19) Uiso 0.50 1 d PD B 2
F45B F 0.4231(3) 0.7212(5) 0.5391(3) 0.0324(13) Uiso 0.50 1 d PD B 2
F46B F 0.4452(3) 0.6872(5) 0.4109(4) 0.0566(15) Uiso 0.50 1 d PD B 2
B47 B 0.0643(2) 0.9996(5) 0.2294(3) 0.0365(10) Uani 1 1 d . . .
F48 F 0.12595(12) 1.0557(3) 0.23550(17) 0.0685(10) Uani 1 1 d . . .
F49 F 0.00876(11) 1.0719(2) 0.20695(17) 0.0485(6) Uani 1 1 d . . .
F50 F 0.06224(10) 0.95184(19) 0.30841(13) 0.0353(5) Uani 1 1 d . . .
F51 F 0.05984(14) 0.9161(3) 0.16927(17) 0.0740(10) Uani 1 1 d . . .
C52A C 0.5621(5) 0.5639(10) 0.5813(7) 0.053(3) Uiso 0.50 1 d PD C 1
H52A H 0.5401 0.4947 0.5954 0.080 Uiso 0.50 1 calc PR C 1
H52B H 0.5529 0.5740 0.5196 0.080 Uiso 0.50 1 calc PR C 1
H52C H 0.5433 0.6277 0.6079 0.080 Uiso 0.50 1 calc PR C 1
N53A N 0.6390(4) 0.5569(7) 0.6135(5) 0.038(2) Uiso 0.50 1 d PD C 1
O54A O 0.6539(3) 0.4875(6) 0.6713(4) 0.0528(16) Uiso 0.50 1 d PD C 1
O55A O 0.6757(5) 0.6332(7) 0.6116(6) 0.068(3) Uiso 0.50 1 d PD C 1
C52B C 0.5722(4) 0.5603(8) 0.5532(6) 0.041(2) Uiso 0.50 1 d PD D 2
H52D H 0.5846 0.5876 0.5005 0.062 Uiso 0.50 1 calc PR D 2
H52E H 0.5312 0.6002 0.5634 0.062 Uiso 0.50 1 calc PR D 2
H52F H 0.5625 0.4799 0.5483 0.062 Uiso 0.50 1 calc PR D 2
N53B N 0.6310(4) 0.5808(7) 0.6257(5) 0.035(2) Uiso 0.50 1 d PD D 2
O54B O 0.6316(4) 0.5573(7) 0.6939(5) 0.074(2) Uiso 0.50 1 d PD D 2
O55B O 0.6852(3) 0.6072(6) 0.5910(5) 0.0464(18) Uiso 0.50 1 d PD D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.905(2) . ?
Fe1 N9 1.988(3) . ?
Fe1 N14 1.984(3) . ?
Fe1 N22 1.905(3) . ?
Fe1 N29 1.985(3) . ?
Fe1 N34 1.965(3) . ?
N2 C3 1.334(4) . ?
N2 C7 1.342(4) . ?
C3 C4 1.379(4) . ?
C3 N8 1.403(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(4) . ?
C5 C6 1.410(4) . ?
C5 S18 1.746(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(4) . ?
C7 N13 1.405(4) . ?
N8 N9 1.383(3) . ?
N8 C12 1.362(4) . ?
N9 C10 1.317(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.354(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.372(3) . ?
N13 C17 1.357(4) . ?
N14 C15 1.319(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.414(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.361(5) . ?
C17 H17 0.9500 . ?
S18 C19 1.825(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.520(5) . ?
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 1.335(4) . ?
N22 C27 1.334(4) . ?
C23 C24 1.367(4) . ?
C23 N28 1.410(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.409(5) . ?
C25 C26 1.400(5) . ?
C25 S38 1.750(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(4) . ?
C27 N33 1.401(4) . ?
N28 N29 1.376(3) . ?
N28 C32 1.353(4) . ?
N29 C30 1.316(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.411(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(4) . ?
C32 H32 0.9500 . ?
N33 N34 1.377(3) . ?
N33 C37 1.364(4) . ?
N34 C35 1.323(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.403(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.354(5) . ?
C37 H37 0.9500 . ?
S38 C39 1.808(4) . ?
C39 H39 1.0000 . ?
C39 C40 1.504(9) . ?
C39 C41 1.541(7) . ?
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 1.366(13) . ?
B42A F44A 1.400(14) . ?
B42A F45A 1.335(14) . ?
B42A F46A 1.367(13) . ?
B42B F43B 1.416(14) . ?
B42B F44B 1.389(15) . ?
B42B F45B 1.424(15) . ?
B42B F46B 1.430(14) . ?
B47 F48 1.378(5) . ?
B47 F49 1.389(5) . ?
B47 F50 1.400(5) . ?
B47 F51 1.379(6) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A N53A 1.513(11) . ?
N53A O54A 1.237(9) . ?
N53A O55A 1.168(10) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B N53B 1.500(10) . ?
N53B O54B 1.130(9) . ?
N53B O55B 1.335(9) . ?

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 79.46(10) . . ?
N2 Fe1 N14 79.70(11) . . ?
N2 Fe1 N22 174.67(11) . . ?
N2 Fe1 N29 104.33(10) . . ?
N2 Fe1 N34 96.40(11) . . ?
N14 Fe1 N9 159.15(10) . . ?
N14 Fe1 N29 93.11(11) . . ?
N22 Fe1 N9 104.27(11) . . ?
N22 Fe1 N14 96.58(11) . . ?
N22 Fe1 N29 79.57(10) . . ?
N22 Fe1 N34 79.81(11) . . ?
N29 Fe1 N9 91.19(11) . . ?
N34 Fe1 N9 91.61(11) . . ?
N34 Fe1 N14 91.56(11) . . ?
N34 Fe1 N29 159.25(10) . . ?
C3 N2 Fe1 120.9(2) . . ?
C3 N2 C7 118.6(3) . . ?
C7 N2 Fe1 119.7(2) . . ?
N2 C3 C4 123.5(3) . . ?
N2 C3 N8 110.3(3) . . ?
C4 C3 N8 126.2(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.1(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 S18 125.0(2) . . ?
C6 C5 S18 115.0(2) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(3) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 123.4(3) . . ?
N2 C7 N13 110.7(3) . . ?
C6 C7 N13 125.9(3) . . ?
N9 N8 C3 116.5(2) . . ?
C12 N8 C3 132.2(3) . . ?
C12 N8 N9 111.0(2) . . ?
N8 N9 Fe1 112.35(19) . . ?
C10 N9 Fe1 142.8(2) . . ?
C10 N9 N8 104.8(3) . . ?
N9 C10 H10 124.4 . . ?
N9 C10 C11 111.2(3) . . ?
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 106.8(3) . . ?
C11 C12 H12 126.6 . . ?
N14 N13 C7 116.5(2) . . ?
C17 N13 C7 132.0(3) . . ?
C17 N13 N14 111.3(3) . . ?
N13 N14 Fe1 112.55(19) . . ?
C15 N14 Fe1 142.3(2) . . ?
C15 N14 N13 105.1(3) . . ?
N14 C15 H15 124.5 . . ?
N14 C15 C16 111.1(3) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.3 . . ?
C17 C16 C15 105.5(3) . . ?
C17 C16 H16 127.3 . . ?
N13 C17 C16 107.1(3) . . ?
N13 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C5 S18 C19 105.17(15) . . ?
S18 C19 H19 109.5 . . ?
C20 C19 S18 110.7(3) . . ?
C20 C19 H19 109.5 . . ?
C20 C19 C21 111.6(3) . . ?
C21 C19 S18 106.0(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 120.8(2) . . ?
C27 N22 Fe1 120.2(2) . . ?
C27 N22 C23 118.7(3) . . ?
N22 C23 C24 123.7(3) . . ?
N22 C23 N28 110.1(2) . . ?
C24 C23 N28 126.2(3) . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 116.9(3) . . ?
C25 C24 H24 121.5 . . ?
C24 C25 S38 115.2(2) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 S38 124.5(3) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 116.9(3) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 123.4(3) . . ?
N22 C27 N33 110.3(3) . . ?
C26 C27 N33 126.3(3) . . ?
N29 N28 C23 116.8(2) . . ?
C32 N28 C23 131.8(3) . . ?
C32 N28 N29 111.3(2) . . ?
N28 N29 Fe1 112.50(19) . . ?
C30 N29 Fe1 142.0(2) . . ?
C30 N29 N28 105.4(2) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 111.0(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 106.7(3) . . ?
N28 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N34 N33 C27 116.6(2) . . ?
C37 N33 C27 132.7(3) . . ?
C37 N33 N34 110.7(3) . . ?
N33 N34 Fe1 112.81(19) . . ?
C35 N34 Fe1 141.7(2) . . ?
C35 N34 N33 105.4(3) . . ?
N34 C35 H35 124.7 . . ?
N34 C35 C36 110.6(3) . . ?
C36 C35 H35 124.7 . . ?
C35 C36 H36 126.7 . . ?
C37 C36 C35 106.5(3) . . ?
C37 C36 H36 126.7 . . ?
N33 C37 H37 126.6 . . ?
C36 C37 N33 106.8(3) . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39 105.84(18) . . ?
S38 C39 H39 109.1 . . ?
C40 C39 S38 110.8(4) . . ?
C40 C39 H39 109.1 . . ?
C40 C39 C41 113.3(5) . . ?
C41 C39 S38 105.3(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 119.1(12) . . ?
F43A B42A F46A 86.3(8) . . ?
F45A B42A F43A 117.0(10) . . ?
F45A B42A F44A 108.6(9) . . ?
F45A B42A F46A 115.0(11) . . ?
F46A B42A F44A 109.1(9) . . ?
F43B B42B F45B 98.6(9) . . ?
F43B B42B F46B 128.8(11) . . ?
F44B B42B F43B 104.2(10) . . ?
F44B B42B F45B 113.1(11) . . ?
F44B B42B F46B 109.3(10) . . ?
F45B B42B F46B 102.3(10) . . ?
F48 B47 F49 111.1(4) . . ?
F48 B47 F50 108.2(3) . . ?
F48 B47 F51 109.8(3) . . ?
F49 B47 F50 109.3(3) . . ?
F51 B47 F49 109.0(3) . . ?
F51 B47 F50 109.4(4) . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N53A C52A H52A 109.5 . . ?
N53A C52A H52B 109.5 . . ?
N53A C52A H52C 109.5 . . ?
O54A N53A C52A 112.0(8) . . ?
O55A N53A C52A 122.4(9) . . ?
O55A N53A O54A 118.8(8) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N53B C52B H52D 109.5 . . ?
N53B C52B H52E 109.5 . . ?
N53B C52B H52F 109.5 . . ?
O54B N53B C52B 125.2(8) . . ?
O54B N53B O55B 127.1(8) . . ?
O55B N53B C52B 106.1(7) . . ?

####################################################################### 
# 
# 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_no2130
_database_code_depnum_ccdc_archive 'CCDC 1976560'
_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 nitromethane solvate
;
_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
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                   19.7618(3)
_cell_length_b                   11.9423(2)
_cell_length_c                   16.0888(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.998(1)
_cell_angle_gamma                90.00
_cell_volume                     3727.24(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7788
_cell_measurement_temperature    130(2)
_cell_measurement_theta_min      4.34
_cell_measurement_theta_max      73.70
_exptl_absorpt_coefficient_mu    5.060
_exptl_absorpt_correction_T_min  0.301
_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    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16040
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.89
_diffrn_reflns_theta_min         4.35
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.962
_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_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_number_gt                5980
_reflns_number_total             7257
_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         0.823
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.073
_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     488
_refine_ls_number_reflns         7257
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.097
_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)+(0.0639P)²+3.5880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1348
_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 modelled successfuly without 
 restraints. One BF₄⁻ ion is also disordered, over two half-occupied 
 sites that share a common fully occupied B atom. The refined restraints 
 B---F = 1.38(2) and F...F = 2.25(2) Å were applied to that residue. Finally, 
 the nitromethane is also disordered, and modelled over two equally occupied 
 sites with the fixed restraints C---N = 1.45(2), N---O = 1.22(2), O...O = 
 2.09(2) and C...O = 2.32(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
 C52A-N53A = C52B-N53B
 1.45 with sigma of 0.02
 N53A-O54A = N53A-O55A = N53B-O54B = N53B-O55B
 1.22 with sigma of 0.02
 O54A-O55A = O54B-O55B
 2.09 with sigma of 0.02
 C52A-O54A = C52A-O55A = C52B-O54B = C52B-O55B
 2.3 with sigma of 0.02
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.3844 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.3844 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.260725 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.260725 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 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) C52A(0.5) H52A(0.5) H52B(0.5) H52C(0.5) N53A(0.5) O54A(0.5)
 O55A(0.5) C52B(0.5) H52D(0.5) H52E(0.5) H52F(0.5) N53B(0.5) O54B(0.5) O55B(0.5)
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), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F)
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 0.22364(2) 0.61741(4) 0.06632(3) 0.01662(13) Uani 1 1 d . . .
N2 N 0.12637(12) 0.6363(2) 0.03698(17) 0.0185(5) Uani 1 1 d . . .
C3 C 0.09870(15) 0.7132(3) -0.0198(2) 0.0206(6) Uani 1 1 d . . .
C4 C 0.02983(15) 0.7415(3) -0.0354(2) 0.0215(6) Uani 1 1 d . . .
H4 H 0.0116 0.7953 -0.0772 0.026 Uiso 1 1 calc R . .
C5 C -0.01217(15) 0.6871(3) 0.0132(2) 0.0224(6) Uani 1 1 d . . .
C6 C 0.01631(16) 0.6065(3) 0.0736(2) 0.0223(6) Uani 1 1 d . . .
H6 H -0.0113 0.5684 0.1068 0.027 Uiso 1 1 calc R . .
C7 C 0.08537(16) 0.5850(3) 0.0826(2) 0.0210(6) Uani 1 1 d . . .
N8 N 0.15003(12) 0.7622(2) -0.05724(17) 0.0199(5) Uani 1 1 d . . .
N9 N 0.21749(12) 0.7351(2) -0.02214(17) 0.0209(5) Uani 1 1 d . . .
C10 C 0.25520(16) 0.7976(3) -0.0633(2) 0.0263(7) Uani 1 1 d . . .
H10 H 0.3042 0.7971 -0.0531 0.032 Uiso 1 1 calc R . .
C11 C 0.21341(18) 0.8651(3) -0.1242(2) 0.0302(8) Uani 1 1 d . . .
H11 H 0.2285 0.9172 -0.1614 0.036 Uiso 1 1 calc R . .
C12 C 0.14724(17) 0.8409(3) -0.1191(2) 0.0253(7) Uani 1 1 d . . .
H12 H 0.1068 0.8725 -0.1523 0.030 Uiso 1 1 calc R . .
N13 N 0.12337(13) 0.5099(2) 0.14071(17) 0.0216(5) Uani 1 1 d . . .
N14 N 0.19305(13) 0.5054(2) 0.14229(17) 0.0205(5) Uani 1 1 d . . .
C15 C 0.21621(17) 0.4247(3) 0.1968(2) 0.0274(7) Uani 1 1 d . . .
H15 H 0.2631 0.4021 0.2113 0.033 Uiso 1 1 calc R . .
C16 C 0.16188(19) 0.3768(3) 0.2304(2) 0.0337(8) Uani 1 1 d . . .
H16 H 0.1651 0.3177 0.2705 0.040 Uiso 1 1 calc R . .
C17 C 0.10391(18) 0.4329(3) 0.1933(2) 0.0285(7) Uani 1 1 d . . .
H17 H 0.0585 0.4205 0.2026 0.034 Uiso 1 1 calc R . .
S18 S -0.10068(4) 0.70870(7) 0.00383(6) 0.0278(2) Uani 1 1 d . . .
C19 C -0.11717(16) 0.8444(3) -0.0477(2) 0.0275(7) Uani 1 1 d . . .
H19 H -0.0971 0.8458 -0.1002 0.033 Uiso 1 1 calc R . .
C20 C -0.0858(2) 0.9380(3) 0.0113(3) 0.0417(9) Uani 1 1 d . . .
H20A H -0.0940 1.0100 -0.0181 0.063 Uiso 1 1 calc R . .
H20B H -0.0360 0.9256 0.0285 0.063 Uiso 1 1 calc R . .
H20C H -0.1070 0.9386 0.0616 0.063 Uiso 1 1 calc R . .
C21 C -0.19540(18) 0.8557(4) -0.0713(3) 0.0410(9) Uani 1 1 d . . .
H21A H -0.2150 0.8533 -0.0198 0.061 Uiso 1 1 calc R . .
H21B H -0.2142 0.7940 -0.1088 0.061 Uiso 1 1 calc R . .
H21C H -0.2072 0.9272 -0.1004 0.061 Uiso 1 1 calc R . .
N22 N 0.32007(12) 0.5986(2) 0.10625(16) 0.0183(5) Uani 1 1 d . . .
C23 C 0.35530(15) 0.5205(3) 0.0733(2) 0.0203(6) Uani 1 1 d . . .
C24 C 0.42296(16) 0.4958(3) 0.1040(2) 0.0235(7) Uani 1 1 d . . .
H24 H 0.4466 0.4401 0.0784 0.028 Uiso 1 1 calc R . .
C25 C 0.45595(16) 0.5563(3) 0.1751(2) 0.0248(7) Uani 1 1 d . A .
C26 C 0.42037(16) 0.6393(3) 0.2108(2) 0.0241(7) Uani 1 1 d . . .
H26 H 0.4421 0.6821 0.2582 0.029 Uiso 1 1 calc R . .
C27 C 0.35206(15) 0.6559(3) 0.1737(2) 0.0202(6) Uani 1 1 d . . .
N28 N 0.31242(12) 0.4683(2) 0.00363(17) 0.0200(5) Uani 1 1 d . . .
N29 N 0.24444(12) 0.5015(2) -0.01344(16) 0.0189(5) Uani 1 1 d . . .
C30 C 0.21663(16) 0.4468(3) -0.0829(2) 0.0209(6) Uani 1 1 d . . .
H30 H 0.1698 0.4533 -0.1105 0.025 Uiso 1 1 calc R . .
C31 C 0.26535(17) 0.3779(3) -0.1107(2) 0.0267(7) Uani 1 1 d . . .
H31 H 0.2579 0.3299 -0.1586 0.032 Uiso 1 1 calc R . .
C32 C 0.32609(17) 0.3941(3) -0.0542(2) 0.0265(7) Uani 1 1 d . . .
H32 H 0.3692 0.3598 -0.0557 0.032 Uiso 1 1 calc R . .
N33 N 0.30671(13) 0.7315(2) 0.20043(17) 0.0219(5) Uani 1 1 d . . .
N34 N 0.23942(13) 0.7301(2) 0.15700(17) 0.0222(5) Uani 1 1 d . . .
C35 C 0.20793(18) 0.8106(3) 0.1910(2) 0.0272(7) Uani 1 1 d . . .
H35 H 0.1607 0.8298 0.1737 0.033 Uiso 1 1 calc R . .
C36 C 0.2539(2) 0.8640(3) 0.2564(2) 0.0335(8) Uani 1 1 d . . .
H36 H 0.2438 0.9245 0.2904 0.040 Uiso 1 1 calc R . .
C37 C 0.31536(18) 0.8125(3) 0.2615(2) 0.0292(7) Uani 1 1 d . . .
H37 H 0.3567 0.8293 0.3001 0.035 Uiso 1 1 calc R . .
S38 S 0.54119(4) 0.51671(9) 0.21533(6) 0.0386(2) Uani 1 1 d . . .
C39A C 0.5694(4) 0.5914(7) 0.3148(5) 0.0241(17) Uiso 0.50 1 d P A 1
H39A H 0.5304 0.5963 0.3461 0.029 Uiso 0.50 1 calc PR A 1
C40A C 0.5910(5) 0.7091(8) 0.2935(6) 0.043(2) Uiso 0.50 1 d P A 1
H40A H 0.5516 0.7477 0.2591 0.064 Uiso 0.50 1 calc PR A 1
H40B H 0.6286 0.7042 0.2618 0.064 Uiso 0.50 1 calc PR A 1
H40C H 0.6067 0.7511 0.3460 0.064 Uiso 0.50 1 calc PR A 1
C41A C 0.6282(4) 0.5279(8) 0.3672(5) 0.0323(17) Uiso 0.50 1 d P A 1
H41A H 0.6125 0.4528 0.3793 0.049 Uiso 0.50 1 calc PR A 1
H41B H 0.6443 0.5678 0.4205 0.049 Uiso 0.50 1 calc PR A 1
H41C H 0.6660 0.5217 0.3359 0.049 Uiso 0.50 1 calc PR A 1
C39B C 0.5718(4) 0.6224(8) 0.2959(6) 0.034(2) Uiso 0.50 1 d P A 2
H39B H 0.5363 0.6331 0.3320 0.040 Uiso 0.50 1 calc PR A 2
C40B C 0.5861(5) 0.7326(9) 0.2586(7) 0.055(3) Uiso 0.50 1 d P A 2
H40D H 0.5430 0.7637 0.2265 0.082 Uiso 0.50 1 calc PR A 2
H40E H 0.6190 0.7220 0.2208 0.082 Uiso 0.50 1 calc PR A 2
H40F H 0.6055 0.7844 0.3042 0.082 Uiso 0.50 1 calc PR A 2
C41B C 0.6368(6) 0.5674(10) 0.3497(7) 0.056(3) Uiso 0.50 1 d P A 2
H41D H 0.6240 0.4966 0.3734 0.083 Uiso 0.50 1 calc PR A 2
H41E H 0.6568 0.6179 0.3959 0.083 Uiso 0.50 1 calc PR A 2
H41F H 0.6707 0.5528 0.3138 0.083 Uiso 0.50 1 calc PR A 2
B42 B 0.45014(19) 0.7706(4) 0.4730(3) 0.0325(9) Uani 1 1 d D . .
F43A F 0.5182(3) 0.7946(6) 0.4983(4) 0.0680(19) Uiso 0.50 1 d PD B 1
F44A F 0.4009(3) 0.8517(5) 0.4474(4) 0.0326(15) Uiso 0.50 1 d PD B 1
F45A F 0.4240(3) 0.6953(6) 0.5225(4) 0.0498(19) Uiso 0.50 1 d PD B 1
F46A F 0.4690(3) 0.7211(4) 0.4039(3) 0.0416(11) Uiso 0.50 1 d PD B 1
F43B F 0.51026(19) 0.8218(4) 0.5226(3) 0.0245(9) Uiso 0.50 1 d PD B 2
F44B F 0.4128(3) 0.8656(5) 0.4388(4) 0.0415(19) Uiso 0.50 1 d PD B 2
F45B F 0.4232(3) 0.7211(5) 0.5389(3) 0.0354(14) Uiso 0.50 1 d PD B 2
F46B F 0.4447(3) 0.6874(5) 0.4106(4) 0.0578(15) Uiso 0.50 1 d PD B 2
B47 B 0.0643(2) 1.0005(5) 0.2297(3) 0.0375(10) Uani 1 1 d . . .
F48 F 0.12592(12) 1.0571(3) 0.23610(17) 0.0723(10) Uani 1 1 d . . .
F49 F 0.00875(12) 1.0721(2) 0.20737(17) 0.0515(6) Uani 1 1 d . . .
F50 F 0.06241(11) 0.9522(2) 0.30841(14) 0.0377(5) Uani 1 1 d . . .
F51 F 0.06027(15) 0.9176(3) 0.16935(17) 0.0777(11) Uani 1 1 d . . .
C52A C 0.5618(5) 0.5651(10) 0.5815(8) 0.057(3) Uiso 0.50 1 d PD C 1
H52A H 0.5398 0.4960 0.5956 0.086 Uiso 0.50 1 calc PR C 1
H52B H 0.5523 0.5757 0.5200 0.086 Uiso 0.50 1 calc PR C 1
H52C H 0.5435 0.6288 0.6086 0.086 Uiso 0.50 1 calc PR C 1
N53A N 0.6393(4) 0.5571(7) 0.6132(5) 0.039(2) Uiso 0.50 1 d PD C 1
O54A O 0.6541(3) 0.4875(6) 0.6711(4) 0.0556(16) Uiso 0.50 1 d PD C 1
O55A O 0.6752(5) 0.6334(8) 0.6117(6) 0.072(3) Uiso 0.50 1 d PD C 1
C52B C 0.5720(4) 0.5594(9) 0.5543(6) 0.045(2) Uiso 0.50 1 d PD D 2
H52D H 0.5840 0.5864 0.5014 0.067 Uiso 0.50 1 calc PR D 2
H52E H 0.5310 0.5990 0.5646 0.067 Uiso 0.50 1 calc PR D 2
H52F H 0.5625 0.4788 0.5498 0.067 Uiso 0.50 1 calc PR D 2
N53B N 0.6307(4) 0.5806(8) 0.6259(5) 0.037(2) Uiso 0.50 1 d PD D 2
O54B O 0.6318(4) 0.5563(8) 0.6943(5) 0.078(2) Uiso 0.50 1 d PD D 2
O55B O 0.6851(3) 0.6061(6) 0.5906(5) 0.0483(18) Uiso 0.50 1 d PD D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.903(2) . ?
Fe1 N9 1.987(3) . ?
Fe1 N14 1.983(3) . ?
Fe1 N22 1.905(2) . ?
Fe1 N29 1.983(3) . ?
Fe1 N34 1.966(3) . ?
N2 C3 1.337(4) . ?
N2 C7 1.341(4) . ?
C3 C4 1.378(4) . ?
C3 N8 1.402(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(5) . ?
C5 C6 1.407(4) . ?
C5 S18 1.746(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(4) . ?
C7 N13 1.406(4) . ?
N8 N9 1.383(3) . ?
N8 C12 1.362(4) . ?
N9 C10 1.319(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.373(3) . ?
N13 C17 1.354(4) . ?
N14 C15 1.324(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.412(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(5) . ?
C17 H17 0.9500 . ?
S18 C19 1.821(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.520(5) . ?
C19 C21 1.526(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 1.333(4) . ?
N22 C27 1.336(4) . ?
C23 C24 1.366(4) . ?
C23 N28 1.414(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(5) . ?
C25 C26 1.400(5) . ?
C25 S38 1.751(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(4) . ?
C27 N33 1.396(4) . ?
N28 N29 1.378(3) . ?
N28 C32 1.349(4) . ?
N29 C30 1.321(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.403(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.379(4) . ?
N33 C37 1.365(4) . ?
N34 C35 1.320(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.405(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.350(5) . ?
C37 H37 0.9500 . ?
S38 C39A 1.824(8) . ?
S38 C39B 1.827(9) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.526(12) . ?
C39A C41A 1.504(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 1.495(15) . ?
C39B C41B 1.552(14) . ?
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 1.359(7) . ?
B42 F44A 1.379(7) . ?
B42 F45A 1.366(7) . ?
B42 F46A 1.373(6) . ?
B42 F43B 1.435(5) . ?
B42 F44B 1.407(7) . ?
B42 F45B 1.404(6) . ?
B42 F46B 1.403(7) . ?
B47 F48 1.380(5) . ?
B47 F49 1.383(5) . ?
B47 F50 1.399(5) . ?
B47 F51 1.379(6) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A N53A 1.522(11) . ?
N53A O54A 1.242(9) . ?
N53A O55A 1.158(10) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B N53B 1.493(10) . ?
N53B O54B 1.134(9) . ?
N53B O55B 1.343(9) . ?

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(10) . . ?
N2 Fe1 N14 79.68(11) . . ?
N2 Fe1 N22 174.75(11) . . ?
N2 Fe1 N29 104.28(11) . . ?
N2 Fe1 N34 96.46(11) . . ?
N14 Fe1 N9 159.15(10) . . ?
N22 Fe1 N9 104.20(10) . . ?
N22 Fe1 N14 96.65(11) . . ?
N22 Fe1 N29 79.55(10) . . ?
N22 Fe1 N34 79.83(11) . . ?
N29 Fe1 N9 91.26(11) . . ?
N29 Fe1 N14 93.05(11) . . ?
N34 Fe1 N9 91.53(11) . . ?
N34 Fe1 N14 91.62(11) . . ?
N34 Fe1 N29 159.24(10) . . ?
C3 N2 Fe1 120.9(2) . . ?
C3 N2 C7 118.5(3) . . ?
C7 N2 Fe1 119.8(2) . . ?
N2 C3 C4 123.6(3) . . ?
N2 C3 N8 110.2(3) . . ?
C4 C3 N8 126.2(3) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.0(3) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 S18 125.0(2) . . ?
C6 C5 S18 115.0(2) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(3) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 123.4(3) . . ?
N2 C7 N13 110.8(3) . . ?
C6 C7 N13 125.8(3) . . ?
N9 N8 C3 116.5(2) . . ?
C12 N8 C3 132.0(3) . . ?
C12 N8 N9 111.2(2) . . ?
N8 N9 Fe1 112.36(19) . . ?
C10 N9 Fe1 142.8(2) . . ?
C10 N9 N8 104.8(3) . . ?
N9 C10 H10 124.4 . . ?
N9 C10 C11 111.2(3) . . ?
C11 C10 H10 124.4 . . ?
C10 C11 H11 126.9 . . ?
C12 C11 C10 106.2(3) . . ?
C12 C11 H11 126.9 . . ?
N8 C12 H12 126.7 . . ?
C11 C12 N8 106.6(3) . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 116.3(2) . . ?
C17 N13 C7 132.1(3) . . ?
C17 N13 N14 111.4(3) . . ?
N13 N14 Fe1 112.63(19) . . ?
C15 N14 Fe1 142.3(2) . . ?
C15 N14 N13 105.0(3) . . ?
N14 C15 H15 124.6 . . ?
N14 C15 C16 110.9(3) . . ?
C16 C15 H15 124.6 . . ?
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 105.06(15) . . ?
S18 C19 H19 109.6 . . ?
C20 C19 S18 110.7(3) . . ?
C20 C19 H19 109.6 . . ?
C20 C19 C21 111.3(3) . . ?
C21 C19 S18 106.1(2) . . ?
C21 C19 H19 109.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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) . . ?
C23 N22 C27 118.7(3) . . ?
C27 N22 Fe1 120.1(2) . . ?
N22 C23 C24 123.8(3) . . ?
N22 C23 N28 110.2(3) . . ?
C24 C23 N28 126.0(3) . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 117.0(3) . . ?
C25 C24 H24 121.5 . . ?
C24 C25 S38 115.2(3) . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 S38 124.2(3) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.8(3) . . ?
C27 C26 H26 121.6 . . ?
N22 C27 C26 123.3(3) . . ?
N22 C27 N33 110.4(3) . . ?
C26 C27 N33 126.3(3) . . ?
N29 N28 C23 116.4(2) . . ?
C32 N28 C23 131.9(3) . . ?
C32 N28 N29 111.6(3) . . ?
N28 N29 Fe1 112.78(19) . . ?
C30 N29 Fe1 142.1(2) . . ?
C30 N29 N28 105.0(2) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 111.1(3) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 127.1 . . ?
C32 C31 C30 105.8(3) . . ?
C32 C31 H31 127.1 . . ?
N28 C32 C31 106.5(3) . . ?
N28 C32 H32 126.8 . . ?
C31 C32 H32 126.8 . . ?
N34 N33 C27 116.7(2) . . ?
C37 N33 C27 132.8(3) . . ?
C37 N33 N34 110.4(3) . . ?
N33 N34 Fe1 112.67(19) . . ?
C35 N34 Fe1 141.8(2) . . ?
C35 N34 N33 105.4(3) . . ?
N34 C35 H35 124.7 . . ?
N34 C35 C36 110.6(3) . . ?
C36 C35 H35 124.7 . . ?
C35 C36 H36 126.7 . . ?
C37 C36 C35 106.5(3) . . ?
C37 C36 H36 126.7 . . ?
N33 C37 H37 126.5 . . ?
C36 C37 N33 107.0(3) . . ?
C36 C37 H37 126.5 . . ?
C25 S38 C39A 107.7(3) . . ?
C25 S38 C39B 103.9(3) . . ?
S38 C39A H39A 109.5 . . ?
C40A C39A S38 107.8(6) . . ?
C40A C39A H39A 109.5 . . ?
C41A C39A S38 108.6(5) . . ?
C41A C39A H39A 109.5 . . ?
C41A C39A C40A 111.8(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 109.1 . . ?
C40B C39B S38 112.7(7) . . ?
C40B C39B H39B 109.1 . . ?
C40B C39B C41B 113.4(9) . . ?
C41B C39B S38 103.3(7) . . ?
C41B C39B H39B 109.1 . . ?
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 F44A 122.9(5) . . ?
F43A B42 F45A 115.3(5) . . ?
F43A B42 F46A 85.8(4) . . ?
F45A B42 F44A 108.2(5) . . ?
F45A B42 F46A 112.3(5) . . ?
F46A B42 F44A 110.2(4) . . ?
F44B B42 F43B 101.0(4) . . ?
F45B B42 F43B 98.8(4) . . ?
F45B B42 F44B 112.9(4) . . ?
F46B B42 F43B 129.9(4) . . ?
F46B B42 F44B 109.2(4) . . ?
F46B B42 F45B 104.7(5) . . ?
F48 B47 F49 111.2(4) . . ?
F48 B47 F50 108.0(3) . . ?
F49 B47 F50 109.5(3) . . ?
F51 B47 F48 109.6(4) . . ?
F51 B47 F49 109.0(3) . . ?
F51 B47 F50 109.4(4) . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N53A C52A H52A 109.5 . . ?
N53A C52A H52B 109.5 . . ?
N53A C52A H52C 109.5 . . ?
O54A N53A C52A 111.8(8) . . ?
O55A N53A C52A 121.7(9) . . ?
O55A N53A O54A 119.0(9) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N53B C52B H52D 109.5 . . ?
N53B C52B H52E 109.5 . . ?
N53B C52B H52F 109.5 . . ?
O54B N53B C52B 125.0(8) . . ?
O54B N53B O55B 126.9(8) . . ?
O55B N53B C52B 106.2(7) . . ?

####################################################################### 
# 
# 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_137achnu
_database_code_depnum_ccdc_archive 'CCDC 1976566'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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                   20.2995(4)
_cell_length_b                   11.6652(4)
_cell_length_c                   15.8730(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.931(2)
_cell_angle_gamma                90.00
_cell_volume                     3690.49(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5496
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      31.54
_cell_measurement_theta_min      3.18
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.909
_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            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.103
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25938
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      20(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                5645
_reflns_number_total             8190
_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         0.693
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.087
_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     539
_refine_ls_number_reflns         8190
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.036
_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)+(0.0543P)²+3.8777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1462
_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 isopropylsulfanyl substituents on the complex cation is 
 disordered over three orientations with occupancies of 0.5, 0.3 and 0.2, the 
 first two of which share a common 0.8-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. 
 The BF₄⁻ ion B42-F46 is also disordered over three equally occupied 
 orientations, which were treated with the refined restraints B---F = 1.39(2) 
 and F...F = 2.27(2) Å. Finally, the partial acetone solvent molecule is 
 also disordered over three sites with 0.25-occupancy. 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 non-H atoms with occupancy >0.5 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
 1.39152 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.39152 with sigma of 0.02
 B42C-F43C = B42C-F44C = B42C-F45C = B42C-F46C
 1.39152 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.272352 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.272352 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.272352 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)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: S38A(0.8) 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(0.3) H39B(0.3)
 C40B(0.3) H40D(0.3) H40E(0.3) H40F(0.3) C41B(0.3) H41D(0.3) H41E(0.3)
 H41F(0.3) S38C(0.2) C39C(0.2) H39C(0.2) C40C(0.2) H40G(0.2) H40H(0.2)
 H40I(0.2) C41C(0.2) H41G(0.2) H41H(0.2) H41I(0.2) B42A(0.34) F43A(0.34)
 F44A(0.34) F45A(0.34) F46A(0.34) B42B(0.33) F43B(0.33) F44B(0.33) F45B(0.33)
 F46B(0.33) B42C(0.33) F43C(0.33) F46C(0.33) F45C(0.33) F44C(0.33) 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(0.25) C53B(0.25) C54B(0.25) H54D(0.25) H54E(0.25)
 H54F(0.25) C55B(0.25) H55D(0.25) H55E(0.25) H55F(0.25) O52C(0.25) C53C(0.25)
 C54C(0.25) H54G(0.25) H54H(0.25) H54I(0.25) C55C(0.25) H55G(0.25) H55H(0.25)
 H55I(0.25)
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 0.22404(2) 0.60098(4) 0.05738(3) 0.01796(14) Uani 1 1 d . B .
N2 N 0.11813(12) 0.6248(2) 0.03387(16) 0.0170(6) Uani 1 1 d . . .
C3 C 0.08922(15) 0.7023(3) -0.02308(19) 0.0162(7) Uani 1 1 d . . .
C4 C 0.02298(15) 0.7348(3) -0.0333(2) 0.0175(7) Uani 1 1 d . . .
H4 H 0.0041 0.7895 -0.0753 0.021 Uiso 1 1 calc R . .
C5 C -0.01514(15) 0.6836(3) 0.0211(2) 0.0184(7) Uani 1 1 d . . .
C6 C 0.01409(16) 0.6026(3) 0.0815(2) 0.0194(7) Uani 1 1 d . . .
H6 H -0.0110 0.5666 0.1188 0.023 Uiso 1 1 calc R . .
C7 C 0.08053(15) 0.5770(3) 0.0848(2) 0.0174(7) Uani 1 1 d . . .
N8 N 0.13416(12) 0.7477(2) -0.07233(16) 0.0182(6) Uani 1 1 d . . .
N9 N 0.20052(13) 0.7165(3) -0.05062(18) 0.0258(7) Uani 1 1 d . . .
C10 C 0.22999(18) 0.7741(4) -0.1048(2) 0.0398(11) Uani 1 1 d . . .
H10 H 0.2767 0.7708 -0.1052 0.048 Uiso 1 1 calc R . .
C11 C 0.18435(18) 0.8404(4) -0.1613(2) 0.0347(10) Uani 1 1 d . . .
H11 H 0.1938 0.8888 -0.2058 0.042 Uiso 1 1 calc R . .
C12 C 0.12353(16) 0.8215(3) -0.1396(2) 0.0215(7) Uani 1 1 d . . .
H12 H 0.0818 0.8537 -0.1663 0.026 Uiso 1 1 calc R . .
N13 N 0.11603(12) 0.4976(2) 0.14298(16) 0.0181(6) Uani 1 1 d . . .
N14 N 0.18410(13) 0.4869(3) 0.14625(17) 0.0211(6) Uani 1 1 d . . .
C15 C 0.20243(17) 0.4023(3) 0.2016(2) 0.0279(8) Uani 1 1 d . . .
H15 H 0.2472 0.3753 0.2178 0.033 Uiso 1 1 calc R . .
C16 C 0.14789(18) 0.3574(4) 0.2335(2) 0.0305(9) Uani 1 1 d . . .
H16 H 0.1484 0.2963 0.2732 0.037 Uiso 1 1 calc R . .
C17 C 0.09385(17) 0.4207(3) 0.1951(2) 0.0232(8) Uani 1 1 d . . .
H17 H 0.0490 0.4124 0.2035 0.028 Uiso 1 1 calc R . .
S18 S -0.10043(4) 0.70889(8) 0.01762(5) 0.0209(2) Uani 1 1 d . . .
C19 C -0.11767(15) 0.8462(3) -0.0373(2) 0.0206(7) Uani 1 1 d . . .
H19 H -0.1001 0.8446 -0.0921 0.025 Uiso 1 1 calc R . .
C20 C -0.08479(17) 0.9432(3) 0.0184(2) 0.0247(8) Uani 1 1 d . . .
H20A H -0.0912 1.0151 -0.0141 0.037 Uiso 1 1 calc R . .
H20B H -0.0367 0.9277 0.0359 0.037 Uiso 1 1 calc R . .
H20C H -0.1052 0.9498 0.0694 0.037 Uiso 1 1 calc R . .
C21 C -0.19358(16) 0.8571(4) -0.0577(2) 0.0301(9) Uani 1 1 d . . .
H21A H -0.2110 0.8574 -0.0042 0.045 Uiso 1 1 calc R . .
H21B H -0.2127 0.7921 -0.0933 0.045 Uiso 1 1 calc R . .
H21C H -0.2060 0.9288 -0.0889 0.045 Uiso 1 1 calc R . .
N22 N 0.32812(13) 0.5913(2) 0.10766(17) 0.0187(6) Uani 1 1 d . B .
C23 C 0.36688(15) 0.5147(3) 0.0783(2) 0.0201(7) Uani 1 1 d . . .
C24 C 0.43448(16) 0.5040(3) 0.1080(2) 0.0258(8) Uani 1 1 d . B .
H24 H 0.4604 0.4481 0.0854 0.031 Uiso 1 1 calc R . .
C25 C 0.46359(16) 0.5795(4) 0.1735(2) 0.0300(9) Uani 1 1 d D . .
C26 C 0.42440(16) 0.6620(4) 0.2046(2) 0.0281(9) Uani 1 1 d . B .
H26 H 0.4432 0.7143 0.2485 0.034 Uiso 1 1 calc R . .
C27 C 0.35724(16) 0.6637(3) 0.1684(2) 0.0206(7) Uani 1 1 d . . .
N28 N 0.33074(13) 0.4473(3) 0.01206(18) 0.0227(6) Uani 1 1 d . . .
N29 N 0.26412(12) 0.4713(3) -0.01644(17) 0.0201(6) Uani 1 1 d . . .
C30 C 0.24467(16) 0.4015(3) -0.0826(2) 0.0239(8) Uani 1 1 d . . .
H30 H 0.2005 0.3986 -0.1158 0.029 Uiso 1 1 calc R . .
C31 C 0.29796(18) 0.3328(4) -0.0969(3) 0.0373(10) Uani 1 1 d . . .
H31 H 0.2969 0.2760 -0.1400 0.045 Uiso 1 1 calc R . .
C32 C 0.35179(18) 0.3644(4) -0.0360(3) 0.0348(10) Uani 1 1 d . . .
H32 H 0.3959 0.3338 -0.0288 0.042 Uiso 1 1 calc R . .
N33 N 0.31213(14) 0.7456(3) 0.19004(18) 0.0237(7) Uani 1 1 d . B .
N34 N 0.24679(13) 0.7408(3) 0.14939(17) 0.0216(6) Uani 1 1 d . . .
C35 C 0.21766(18) 0.8308(3) 0.1776(2) 0.0274(8) Uani 1 1 d . B .
H35 H 0.1716 0.8497 0.1603 0.033 Uiso 1 1 calc R . .
C36 C 0.2637(2) 0.8941(4) 0.2359(2) 0.0377(10) Uani 1 1 d . . .
H36 H 0.2553 0.9624 0.2648 0.045 Uiso 1 1 calc R B .
C37 C 0.3234(2) 0.8373(4) 0.2428(2) 0.0359(10) Uani 1 1 d . B .
H37 H 0.3649 0.8584 0.2780 0.043 Uiso 1 1 calc R . .
S38A S 0.55037(7) 0.57179(18) 0.20803(11) 0.0382(4) Uani 0.80 1 d PD A .
C39A C 0.5716(4) 0.7089(8) 0.2685(6) 0.043(2) Uiso 0.50 1 d PD A 1
H39A H 0.5413 0.7203 0.3106 0.051 Uiso 0.50 1 calc PR A 1
C40A C 0.5667(5) 0.8127(9) 0.2066(6) 0.057(3) Uiso 0.50 1 d PD A 1
H40A H 0.5200 0.8227 0.1773 0.085 Uiso 0.50 1 calc PR A 1
H40B H 0.5949 0.7989 0.1639 0.085 Uiso 0.50 1 calc PR A 1
H40C H 0.5820 0.8822 0.2393 0.085 Uiso 0.50 1 calc PR A 1
C41A C 0.6428(4) 0.6939(9) 0.3150(6) 0.046(2) Uiso 0.50 1 d PD A 1
H41A H 0.6454 0.6286 0.3544 0.069 Uiso 0.50 1 calc PR A 1
H41B H 0.6577 0.7635 0.3476 0.069 Uiso 0.50 1 calc PR A 1
H41C H 0.6718 0.6796 0.2733 0.069 Uiso 0.50 1 calc PR A 1
C39B C 0.5687(6) 0.6348(16) 0.3152(7) 0.023(6) Uiso 0.30 1 d PD A 2
H39B H 0.5525 0.7159 0.3122 0.028 Uiso 0.30 1 calc PR A 2
C40B C 0.5381(5) 0.5687(10) 0.3845(7) 0.020(2) Uiso 0.30 1 d PD A 2
H40D H 0.4891 0.5681 0.3679 0.031 Uiso 0.30 1 calc PR A 2
H40E H 0.5512 0.6069 0.4401 0.031 Uiso 0.30 1 calc PR A 2
H40F H 0.5548 0.4897 0.3888 0.031 Uiso 0.30 1 calc PR A 2
C41B C 0.6443(5) 0.6334(11) 0.3452(7) 0.022(2) Uiso 0.30 1 d PD A 2
H41D H 0.6656 0.6753 0.3040 0.032 Uiso 0.30 1 calc PR A 2
H41E H 0.6603 0.5539 0.3492 0.032 Uiso 0.30 1 calc PR A 2
H41F H 0.6558 0.6700 0.4016 0.032 Uiso 0.30 1 calc PR A 2
S38C S 0.5470(3) 0.5279(5) 0.2205(4) 0.0247(17) Uiso 0.20 1 d PD B 3
C39C C 0.5680(9) 0.6160(18) 0.3196(10) 0.020(9) Uiso 0.20 1 d PD B 3
H39C H 0.5299 0.6168 0.3513 0.024 Uiso 0.20 1 calc PR B 3
C40C C 0.5862(15) 0.740(2) 0.296(2) 0.068(9) Uiso 0.20 1 d PD B 3
H40G H 0.5463 0.7771 0.2631 0.101 Uiso 0.20 1 calc PR B 3
H40H H 0.6213 0.7365 0.2613 0.101 Uiso 0.20 1 calc PR B 3
H40I H 0.6025 0.7831 0.3486 0.101 Uiso 0.20 1 calc PR B 3
C41C C 0.6295(10) 0.5627(19) 0.3734(14) 0.048(6) Uiso 0.20 1 d PD B 3
H41G H 0.6195 0.4835 0.3875 0.073 Uiso 0.20 1 calc PR B 3
H41H H 0.6427 0.6068 0.4265 0.073 Uiso 0.20 1 calc PR B 3
H41I H 0.6662 0.5631 0.3413 0.073 Uiso 0.20 1 calc PR B 3
B42A B 0.4344(8) 0.7636(14) 0.4509(11) 0.039(13) Uiso 0.34 1 d PD C 1
F43A F 0.5042(3) 0.7524(6) 0.4639(5) 0.0436(18) Uiso 0.34 1 d PD C 1
F44A F 0.4215(3) 0.8777(5) 0.4280(4) 0.0294(16) Uiso 0.34 1 d PD C 1
F45A F 0.4091(5) 0.7340(9) 0.5230(6) 0.036(3) Uiso 0.34 1 d PD C 1
F46A F 0.4037(5) 0.6941(7) 0.3833(5) 0.031(2) Uiso 0.34 1 d PD C 1
B42B B 0.4330(7) 0.7648(12) 0.4584(11) 0.024(9) Uiso 0.33 1 d PD D 2
F43B F 0.4965(3) 0.7984(6) 0.5024(4) 0.0378(16) Uiso 0.33 1 d PD D 2
F44B F 0.3935(6) 0.8617(9) 0.4315(7) 0.060(4) Uiso 0.33 1 d PD D 2
F45B F 0.4056(5) 0.7059(9) 0.5204(6) 0.043(3) Uiso 0.33 1 d PD D 2
F46B F 0.4404(5) 0.6895(8) 0.3931(5) 0.059(2) Uiso 0.33 1 d PD D 2
B42C B 0.4202(7) 0.7784(13) 0.4301(10) 0.047(5) Uiso 0.33 1 d PD E 3
F43C F 0.4650(3) 0.8123(6) 0.3819(4) 0.0304(14) Uiso 0.33 1 d PD E 3
F46C F 0.3861(4) 0.6803(8) 0.3904(6) 0.046(3) Uiso 0.33 1 d PD E 3
F45C F 0.4519(4) 0.7451(8) 0.5126(5) 0.061(2) Uiso 0.33 1 d PD E 3
F44C F 0.3744(4) 0.8624(6) 0.4371(5) 0.031(2) Uiso 0.33 1 d PD E 3
B47 B 0.07488(18) 1.0011(4) 0.2303(2) 0.0213(8) Uani 1 1 d . . .
F48 F 0.13697(9) 1.05569(19) 0.24069(12) 0.0278(5) Uani 1 1 d . . .
F49 F 0.02393(9) 1.08379(19) 0.20955(13) 0.0301(5) Uani 1 1 d . . .
F50 F 0.06822(9) 0.94834(18) 0.30698(12) 0.0261(5) Uani 1 1 d . . .
F51 F 0.06898(9) 0.9207(2) 0.16517(12) 0.0300(5) Uani 1 1 d . . .
O52A O 0.6906(5) 0.5509(10) 0.6066(7) 0.037(3) Uiso 0.25 1 d PD F 1
C53A C 0.6634(8) 0.5143(19) 0.5423(11) 0.050(5) Uiso 0.25 1 d PD F 1
C54A C 0.6972(9) 0.4381(18) 0.4849(12) 0.067(6) Uiso 0.25 1 d PD F 1
H54A H 0.7442 0.4255 0.5123 0.100 Uiso 0.25 1 calc PR F 1
H54B H 0.6955 0.4757 0.4293 0.100 Uiso 0.25 1 calc PR F 1
H54C H 0.6739 0.3644 0.4764 0.100 Uiso 0.25 1 calc PR F 1
C55A C 0.5900(8) 0.543(2) 0.5076(13) 0.070(6) Uiso 0.25 1 d PD F 1
H55A H 0.5731 0.5934 0.5484 0.105 Uiso 0.25 1 calc PR F 1
H55B H 0.5635 0.4725 0.4999 0.105 Uiso 0.25 1 calc PR F 1
H55C H 0.5861 0.5826 0.4523 0.105 Uiso 0.25 1 calc PR F 1
O52B O 0.6552(7) 0.5608(15) 0.6886(9) 0.077(5) Uiso 0.25 1 d PD G 2
C53B C 0.6193(7) 0.5590(16) 0.6176(9) 0.039(4) Uiso 0.25 1 d PD G 2
C54B C 0.6426(12) 0.543(3) 0.5363(12) 0.087(9) Uiso 0.25 1 d PD G 2
H54D H 0.6916 0.5367 0.5476 0.130 Uiso 0.25 1 calc PR G 2
H54E H 0.6289 0.6093 0.4989 0.130 Uiso 0.25 1 calc PR G 2
H54F H 0.6228 0.4733 0.5080 0.130 Uiso 0.25 1 calc PR G 2
C55B C 0.5439(6) 0.5656(17) 0.6133(11) 0.043(4) Uiso 0.25 1 d PD G 2
H55D H 0.5347 0.5769 0.6712 0.065 Uiso 0.25 1 calc PR G 2
H55E H 0.5229 0.4941 0.5893 0.065 Uiso 0.25 1 calc PR G 2
H55F H 0.5254 0.6301 0.5767 0.065 Uiso 0.25 1 calc PR G 2
O52C O 0.6438(4) 0.6259(8) 0.7422(6) 0.025(2) Uiso 0.25 1 d PD H 3
C53C C 0.6136(6) 0.5924(13) 0.6749(8) 0.030(3) Uiso 0.25 1 d PD H 3
C54C C 0.6530(9) 0.5396(18) 0.6122(10) 0.050(5) Uiso 0.25 1 d PD H 3
H54G H 0.7010 0.5415 0.6371 0.075 Uiso 0.25 1 calc PR H 3
H54H H 0.6446 0.5832 0.5585 0.075 Uiso 0.25 1 calc PR H 3
H54I H 0.6387 0.4599 0.6006 0.075 Uiso 0.25 1 calc PR H 3
C55C C 0.5371(6) 0.5925(16) 0.6539(11) 0.041(4) Uiso 0.25 1 d PD H 3
H55G H 0.5198 0.6326 0.6993 0.061 Uiso 0.25 1 calc PR H 3
H55H H 0.5207 0.5134 0.6497 0.061 Uiso 0.25 1 calc PR H 3
H55I H 0.5218 0.6318 0.5991 0.061 Uiso 0.25 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 2.129(2) . ?
Fe1 N9 2.161(3) . ?
Fe1 N14 2.203(3) . ?
Fe1 N22 2.115(3) . ?
Fe1 N29 2.164(3) . ?
Fe1 N34 2.179(3) . ?
N2 C3 1.333(4) . ?
N2 C7 1.335(4) . ?
C3 C4 1.377(4) . ?
C3 N8 1.413(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(4) . ?
C5 C6 1.395(5) . ?
C5 S18 1.747(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(4) . ?
C7 N13 1.407(4) . ?
N8 N9 1.375(3) . ?
N8 C12 1.356(4) . ?
N9 C10 1.321(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.379(3) . ?
N13 C17 1.354(4) . ?
N14 C15 1.327(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(5) . ?
C17 H17 0.9500 . ?
S18 C19 1.825(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.512(5) . ?
C19 C21 1.519(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 1.332(4) . ?
N22 C27 1.332(4) . ?
C23 C24 1.370(4) . ?
C23 N28 1.403(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.405(5) . ?
C25 C26 1.396(5) . ?
C25 S38A 1.745(3) . ?
C25 S38C 1.818(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(4) . ?
C27 N33 1.410(4) . ?
N28 N29 1.371(4) . ?
N28 C32 1.350(4) . ?
N29 C30 1.329(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.365(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.362(4) . ?
N33 C37 1.352(5) . ?
N34 C35 1.323(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.368(5) . ?
C37 H37 0.9500 . ?
S38A C39A 1.873(9) . ?
S38A C39B 1.826(11) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.552(11) . ?
C39A C41A 1.503(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 1.565(15) . ?
C39B C41B 1.517(13) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
S38C C39C 1.859(15) . ?
C39C H39C 1.0000 . ?
C39C C40C 1.552(18) . ?
C39C C41C 1.507(16) . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
C41C H41G 0.9800 . ?
C41C H41H 0.9800 . ?
C41C H41I 0.9800 . ?
B42A F43A 1.397(16) . ?
B42A F44A 1.392(16) . ?
B42A F45A 1.385(16) . ?
B42A F46A 1.394(16) . ?
B42B F43B 1.401(14) . ?
B42B F44B 1.405(14) . ?
B42B F45B 1.399(15) . ?
B42B F46B 1.389(15) . ?
B42C F43C 1.353(13) . ?
B42C F46C 1.420(14) . ?
B42C F45C 1.400(15) . ?
B42C F44C 1.371(15) . ?
B47 F48 1.394(4) . ?
B47 F49 1.407(4) . ?
B47 F50 1.393(4) . ?
B47 F51 1.384(4) . ?
O52A C53A 1.147(14) . ?
C53A C54A 1.525(15) . ?
C53A C55A 1.526(16) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
O52B C53B 1.220(14) . ?
C53B C54B 1.469(15) . ?
C53B C55B 1.522(14) . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
O52C C53C 1.193(13) . ?
C53C C54C 1.520(14) . ?
C53C C55C 1.524(14) . ?
C54C H54G 0.9800 . ?
C54C H54H 0.9800 . ?
C54C H54I 0.9800 . ?
C55C H55G 0.9800 . ?
C55C H55H 0.9800 . ?
C55C H55I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 73.48(10) . . ?
N2 Fe1 N14 73.09(10) . . ?
N2 Fe1 N29 117.84(10) . . ?
N2 Fe1 N34 95.64(10) . . ?
N9 Fe1 N14 146.27(10) . . ?
N9 Fe1 N29 93.17(11) . . ?
N9 Fe1 N34 92.98(12) . . ?
N22 Fe1 N2 167.46(10) . . ?
N22 Fe1 N9 112.78(10) . . ?
N22 Fe1 N14 100.88(10) . . ?
N22 Fe1 N29 73.49(10) . . ?
N22 Fe1 N34 73.60(10) . . ?
N29 Fe1 N14 98.42(11) . . ?
N29 Fe1 N34 146.32(10) . . ?
N34 Fe1 N14 94.58(11) . . ?
C3 N2 Fe1 120.5(2) . . ?
C3 N2 C7 117.7(3) . . ?
C7 N2 Fe1 120.9(2) . . ?
N2 C3 C4 124.1(3) . . ?
N2 C3 N8 112.5(3) . . ?
C4 C3 N8 123.4(3) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.9(3) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 S18 124.7(3) . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 S18 115.2(2) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(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 117.8(3) . . ?
C12 N8 C3 130.6(3) . . ?
C12 N8 N9 111.6(2) . . ?
N8 N9 Fe1 115.01(19) . . ?
C10 N9 Fe1 140.8(2) . . ?
C10 N9 N8 104.2(3) . . ?
N9 C10 H10 124.0 . . ?
N9 C10 C11 111.9(3) . . ?
C11 C10 H10 124.0 . . ?
C10 C11 H11 127.2 . . ?
C12 C11 C10 105.7(3) . . ?
C12 C11 H11 127.2 . . ?
N8 C12 C11 106.6(3) . . ?
N8 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 118.0(3) . . ?
C17 N13 C7 130.5(3) . . ?
C17 N13 N14 111.4(3) . . ?
N13 N14 Fe1 114.2(2) . . ?
C15 N14 Fe1 141.5(2) . . ?
C15 N14 N13 104.2(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 107.4(3) . . ?
N13 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
C5 S18 C19 105.22(15) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 110.7(2) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 112.3(3) . . ?
C21 C19 S18 105.7(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 121.2(2) . . ?
C23 N22 C27 117.9(3) . . ?
C27 N22 Fe1 120.9(2) . . ?
N22 C23 C24 124.1(3) . . ?
N22 C23 N28 112.2(3) . . ?
C24 C23 N28 123.7(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 108.9(3) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 S38A 122.2(3) . . ?
C26 C25 S38C 129.2(4) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 C25 116.6(3) . . ?
C27 C26 H26 121.7 . . ?
N22 C27 C26 124.2(3) . . ?
N22 C27 N33 112.7(3) . . ?
C26 C27 N33 123.1(3) . . ?
N29 N28 C23 118.4(3) . . ?
C32 N28 C23 130.4(3) . . ?
C32 N28 N29 111.0(3) . . ?
N28 N29 Fe1 114.4(2) . . ?
C30 N29 Fe1 140.4(2) . . ?
C30 N29 N28 105.2(3) . . ?
N29 C30 H30 124.6 . . ?
N29 C30 C31 110.9(3) . . ?
C31 C30 H30 124.6 . . ?
C30 C31 H31 127.2 . . ?
C32 C31 C30 105.7(3) . . ?
C32 C31 H31 127.2 . . ?
N28 C32 C31 107.3(3) . . ?
N28 C32 H32 126.4 . . ?
C31 C32 H32 126.4 . . ?
N34 N33 C27 118.4(3) . . ?
C37 N33 C27 130.2(3) . . ?
C37 N33 N34 111.2(3) . . ?
N33 N34 Fe1 114.3(2) . . ?
C35 N34 Fe1 140.2(2) . . ?
C35 N34 N33 105.3(3) . . ?
N34 C35 H35 124.5 . . ?
N34 C35 C36 111.0(3) . . ?
C36 C35 H35 124.5 . . ?
C35 C36 H36 127.2 . . ?
C37 C36 C35 105.6(3) . . ?
C37 C36 H36 127.2 . . ?
N33 C37 C36 106.9(3) . . ?
N33 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C25 S38A C39A 103.7(3) . . ?
C25 S38A C39B 106.7(4) . . ?
S38A C39A H39A 110.2 . . ?
C40A C39A S38A 111.1(6) . . ?
C40A C39A H39A 110.2 . . ?
C41A C39A S38A 105.0(6) . . ?
C41A C39A H39A 110.2 . . ?
C41A C39A C40A 110.0(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 . . ?
S38A C39B H39B 109.2 . . ?
C40B C39B S38A 114.7(10) . . ?
C40B C39B H39B 109.2 . . ?
C41B C39B S38A 107.6(9) . . ?
C41B C39B H39B 109.2 . . ?
C41B C39B C40B 106.7(10) . . ?
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 102.2(7) . . ?
S38C C39C H39C 110.8 . . ?
C40C C39C S38C 109.6(17) . . ?
C40C C39C H39C 110.8 . . ?
C41C C39C S38C 106.5(14) . . ?
C41C C39C H39C 110.8 . . ?
C41C C39C C40C 108.1(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 . . ?
F44A B42A F43A 105.3(11) . . ?
F44A B42A F46A 108.6(12) . . ?
F45A B42A F43A 112.2(12) . . ?
F45A B42A F44A 111.9(12) . . ?
F45A B42A F46A 108.0(12) . . ?
F46A B42A F43A 110.6(12) . . ?
F43B B42B F44B 110.1(11) . . ?
F45B B42B F43B 103.9(11) . . ?
F45B B42B F44B 109.2(12) . . ?
F46B B42B F43B 109.2(11) . . ?
F46B B42B F44B 114.7(12) . . ?
F46B B42B F45B 109.2(11) . . ?
F43C B42C F46C 107.9(10) . . ?
F43C B42C F45C 111.8(11) . . ?
F43C B42C F44C 112.1(12) . . ?
F45C B42C F46C 106.8(11) . . ?
F44C B42C F46C 109.3(11) . . ?
F44C B42C F45C 108.7(10) . . ?
F48 B47 F49 108.8(3) . . ?
F50 B47 F48 109.5(3) . . ?
F50 B47 F49 108.6(3) . . ?
F51 B47 F48 110.3(3) . . ?
F51 B47 F49 109.5(3) . . ?
F51 B47 F50 110.1(3) . . ?
O52A C53A C54A 123.5(15) . . ?
O52A C53A C55A 120.7(14) . . ?
C54A C53A C55A 115.7(12) . . ?
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 125.3(14) . . ?
O52B C53B C55B 117.4(12) . . ?
C54B C53B C55B 117.1(13) . . ?
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 118.3(11) . . ?
O52C C53C C55C 121.7(11) . . ?
C54C C53C C55C 119.8(12) . . ?
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_no2165
_database_code_depnum_ccdc_archive 'CCDC 1976564'
_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 nitromethane solvate
;
_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
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                   19.9696(4)
_cell_length_b                   11.9655(3)
_cell_length_c                   16.0392(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.959(2)
_cell_angle_gamma                90.00
_cell_volume                     3762.61(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6306
_cell_measurement_temperature    165(2)
_cell_measurement_theta_min      4.30
_cell_measurement_theta_max      73.57
_exptl_absorpt_coefficient_mu    5.012
_exptl_absorpt_correction_T_min  0.287
_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            red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16161
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.83
_diffrn_reflns_theta_min         4.33
_diffrn_ambient_temperature      165(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.964
_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                5515
_reflns_number_total             7322
_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         0.637
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7322
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.038
_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)+(0.0700P)²+1.5849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1478
_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 modelled successfuly without 
 restraints. One BF₄⁻ ion is also disordered, over three orientations 
 with a 0.4:0.4:0.2 occupancy ratio which share a common fully occupied B atom. 
 The refined restraints B---F = 1.39(2) and F...F = 2.27(2) Å were applied to 
 the disordered anion. Finally, the nitromethane molecule is also disordered 
 and was refined with two half-occupied sites. These were modelled with the 
 fixed restraints C---N = 1.45(2), N---O = 1.22(2), O...O = 2.09(2) and 
 C...O = 2.32(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
 C52A-N53A = C52B-N53B
 1.45 with sigma of 0.02
 N53A-O54A = N53A-O55A = N53B-O54B = N53B-O55B
 1.22 with sigma of 0.02
 O54A-O55A = O54B-O55B
 2.09 with sigma of 0.02
 C52A-O54A = C52A-O55A = C52B-O54B = C52B-O55B
 2.3 with sigma of 0.02
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.39024 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.39024 with sigma of 0.02
 B42-F43C = B42-F44C = B42-F45C = B42-F46C
 1.39024 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.270262 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.270262 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.270262 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 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(0.4) F44A(0.4) F45A(0.4) F46A(0.4) F43B(0.4) F44B(0.4) F45B(0.4)
 F46B(0.4) F43C(0.2) F44C(0.2) F45C(0.2) F46C(0.2) C52A(0.5) H52A(0.5)
 H52B(0.5) H52C(0.5) N53A(0.5) O54A(0.5) O55A(0.5) C52B(0.5) H52D(0.5)
 H52E(0.5) H52F(0.5) N53B(0.5) O54B(0.5) O55B(0.5)
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), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F)
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 0.22330(2) 0.61230(4) 0.06413(3) 0.02590(14) Uani 1 1 d . . .
N2 N 0.12209(13) 0.6334(2) 0.03639(17) 0.0286(6) Uani 1 1 d . . .
C3 C 0.09423(16) 0.7101(3) -0.0197(2) 0.0301(7) Uani 1 1 d . . .
C4 C 0.02619(16) 0.7393(3) -0.0332(2) 0.0321(7) Uani 1 1 d . . .
H4 H 0.0078 0.7934 -0.0747 0.038 Uiso 1 1 calc R . .
C5 C -0.01448(16) 0.6861(3) 0.0166(2) 0.0337(7) Uani 1 1 d . . .
C6 C 0.01433(17) 0.6048(3) 0.0763(2) 0.0349(7) Uani 1 1 d . . .
H6 H -0.0124 0.5670 0.1105 0.042 Uiso 1 1 calc R . .
C7 C 0.08230(17) 0.5826(3) 0.0832(2) 0.0308(7) Uani 1 1 d . . .
N8 N 0.14327(14) 0.7594(2) -0.06023(18) 0.0328(6) Uani 1 1 d . . .
N9 N 0.21066(14) 0.7340(2) -0.02820(19) 0.0365(6) Uani 1 1 d . . .
C10 C 0.2461(2) 0.7973(3) -0.0719(3) 0.0545(11) Uani 1 1 d . . .
H10 H 0.2944 0.7988 -0.0638 0.065 Uiso 1 1 calc R . .
C11 C 0.2022(3) 0.8617(4) -0.1317(3) 0.0629(14) Uani 1 1 d . . .
H11 H 0.2154 0.9132 -0.1707 0.075 Uiso 1 1 calc R . .
C12 C 0.1377(2) 0.8369(3) -0.1234(2) 0.0484(10) Uani 1 1 d . . .
H12 H 0.0968 0.8674 -0.1553 0.058 Uiso 1 1 calc R . .
N13 N 0.11901(14) 0.5056(2) 0.14073(18) 0.0344(6) Uani 1 1 d . . .
N14 N 0.18785(15) 0.4989(2) 0.14326(18) 0.0356(6) Uani 1 1 d . . .
C15 C 0.2089(2) 0.4163(4) 0.1973(3) 0.0510(10) Uani 1 1 d . . .
H15 H 0.2547 0.3912 0.2120 0.061 Uiso 1 1 calc R . .
C16 C 0.1541(3) 0.3709(4) 0.2299(3) 0.0600(12) Uani 1 1 d . . .
H16 H 0.1560 0.3119 0.2700 0.072 Uiso 1 1 calc R . .
C17 C 0.0977(2) 0.4290(3) 0.1922(3) 0.0489(10) Uani 1 1 d . . .
H17 H 0.0523 0.4179 0.2003 0.059 Uiso 1 1 calc R . .
S18 S -0.10160(4) 0.70938(8) 0.00984(7) 0.0437(2) Uani 1 1 d . . .
C19 C -0.11839(17) 0.8433(3) -0.0437(2) 0.0400(8) Uani 1 1 d . . .
H19 H -0.1000 0.8426 -0.0975 0.048 Uiso 1 1 calc R . .
C20 C -0.0862(2) 0.9382(4) 0.0124(3) 0.0552(11) Uani 1 1 d . . .
H20A H -0.0956 1.0091 -0.0181 0.083 Uiso 1 1 calc R . .
H20B H -0.0368 0.9266 0.0273 0.083 Uiso 1 1 calc R . .
H20C H -0.1053 0.9402 0.0643 0.083 Uiso 1 1 calc R . .
C21 C -0.19602(19) 0.8554(4) -0.0646(3) 0.0596(12) Uani 1 1 d . . .
H21A H -0.2138 0.8593 -0.0118 0.089 Uiso 1 1 calc R . .
H21B H -0.2159 0.7907 -0.0979 0.089 Uiso 1 1 calc R . .
H21C H -0.2082 0.9238 -0.0976 0.089 Uiso 1 1 calc R . .
N22 N 0.32316(14) 0.5916(2) 0.10772(17) 0.0312(6) Uani 1 1 d . . .
C23 C 0.35844(17) 0.5136(3) 0.0753(2) 0.0330(7) Uani 1 1 d . . .
C24 C 0.42502(18) 0.4889(3) 0.1065(2) 0.0383(8) Uani 1 1 d . . .
H24 H 0.4485 0.4328 0.0814 0.046 Uiso 1 1 calc R . .
C25 C 0.45758(18) 0.5502(3) 0.1778(2) 0.0407(8) Uani 1 1 d . A .
C26 C 0.42215(18) 0.6335(3) 0.2125(2) 0.0394(8) Uani 1 1 d . . .
H26 H 0.4434 0.6770 0.2597 0.047 Uiso 1 1 calc R . .
C27 C 0.35466(17) 0.6495(3) 0.1748(2) 0.0321(7) Uani 1 1 d . . .
N28 N 0.31740(15) 0.4609(3) 0.00453(18) 0.0367(7) Uani 1 1 d . . .
N29 N 0.25016(15) 0.4926(3) -0.01523(18) 0.0396(7) Uani 1 1 d . . .
C30 C 0.2246(2) 0.4371(4) -0.0850(2) 0.0535(12) Uani 1 1 d . . .
H30 H 0.1786 0.4422 -0.1141 0.064 Uiso 1 1 calc R . .
C31 C 0.2741(3) 0.3702(4) -0.1102(3) 0.0627(13) Uani 1 1 d . . .
H31 H 0.2680 0.3221 -0.1581 0.075 Uiso 1 1 calc R . .
C32 C 0.3334(2) 0.3873(3) -0.0523(3) 0.0506(10) Uani 1 1 d . . .
H32 H 0.3766 0.3541 -0.0522 0.061 Uiso 1 1 calc R . .
N33 N 0.31068(16) 0.7274(2) 0.20140(18) 0.0366(6) Uani 1 1 d . . .
N34 N 0.24419(16) 0.7301(2) 0.15840(18) 0.0380(7) Uani 1 1 d . . .
C35 C 0.2149(3) 0.8128(3) 0.1926(3) 0.0528(11) Uani 1 1 d . . .
H35 H 0.1687 0.8354 0.1752 0.063 Uiso 1 1 calc R . .
C36 C 0.2616(3) 0.8624(4) 0.2582(3) 0.0644(14) Uani 1 1 d . . .
H36 H 0.2530 0.9229 0.2931 0.077 Uiso 1 1 calc R . .
C37 C 0.3214(3) 0.8079(3) 0.2626(3) 0.0541(11) Uani 1 1 d . . .
H37 H 0.3629 0.8227 0.3009 0.065 Uiso 1 1 calc R . .
S38 S 0.54171(5) 0.51089(11) 0.21905(7) 0.0587(3) Uani 1 1 d . . .
C39A C 0.5708(4) 0.5864(7) 0.3166(5) 0.0364(18) Uiso 0.50 1 d P A 1
H39A H 0.5325 0.5931 0.3485 0.044 Uiso 0.50 1 calc PR A 1
C40A C 0.5921(5) 0.7020(9) 0.2928(7) 0.058(2) Uiso 0.50 1 d P A 1
H40A H 0.5529 0.7402 0.2586 0.088 Uiso 0.50 1 calc PR A 1
H40B H 0.6285 0.6953 0.2598 0.088 Uiso 0.50 1 calc PR A 1
H40C H 0.6087 0.7452 0.3445 0.088 Uiso 0.50 1 calc PR A 1
C41A C 0.6296(4) 0.5241(8) 0.3704(6) 0.0456(19) Uiso 0.50 1 d P A 1
H41A H 0.6146 0.4490 0.3829 0.068 Uiso 0.50 1 calc PR A 1
H41B H 0.6450 0.5647 0.4237 0.068 Uiso 0.50 1 calc PR A 1
H41C H 0.6673 0.5184 0.3394 0.068 Uiso 0.50 1 calc PR A 1
C39B C 0.5707(5) 0.6229(8) 0.2978(6) 0.045(2) Uiso 0.50 1 d P A 2
H39B H 0.5357 0.6339 0.3341 0.054 Uiso 0.50 1 calc PR A 2
C40B C 0.5833(6) 0.7308(10) 0.2583(8) 0.069(3) Uiso 0.50 1 d P A 2
H40D H 0.5401 0.7604 0.2267 0.104 Uiso 0.50 1 calc PR A 2
H40E H 0.6151 0.7194 0.2195 0.104 Uiso 0.50 1 calc PR A 2
H40F H 0.6029 0.7840 0.3027 0.104 Uiso 0.50 1 calc PR A 2
C41B C 0.6353(6) 0.5711(10) 0.3518(7) 0.069(3) Uiso 0.50 1 d P A 2
H41D H 0.6236 0.5002 0.3761 0.103 Uiso 0.50 1 calc PR A 2
H41E H 0.6543 0.6226 0.3978 0.103 Uiso 0.50 1 calc PR A 2
H41F H 0.6692 0.5576 0.3160 0.103 Uiso 0.50 1 calc PR A 2
B42 B 0.4475(2) 0.7674(4) 0.4749(3) 0.0490(11) Uani 1 1 d D . .
F43A F 0.5021(4) 0.8160(8) 0.5339(6) 0.063(3) Uiso 0.40 1 d PD B 1
F44A F 0.3937(3) 0.8419(5) 0.4525(4) 0.0385(16) Uiso 0.40 1 d PD B 1
F45A F 0.4228(6) 0.6815(8) 0.5163(6) 0.081(3) Uiso 0.40 1 d PD B 1
F46A F 0.4730(3) 0.7368(6) 0.4045(4) 0.0522(17) Uiso 0.40 1 d PD B 1
F43B F 0.5103(4) 0.8168(7) 0.5163(6) 0.053(3) Uiso 0.40 1 d PD B 2
F44B F 0.4113(4) 0.8642(5) 0.4415(4) 0.0416(19) Uiso 0.40 1 d PD B 2
F45B F 0.4165(5) 0.7143(9) 0.5321(6) 0.059(3) Uiso 0.40 1 d PD B 2
F46B F 0.4577(4) 0.6988(7) 0.4119(4) 0.0586(19) Uiso 0.40 1 d PD B 2
F43C F 0.5164(5) 0.7663(11) 0.4798(8) 0.054(3) Uiso 0.20 1 d PD B 3
F44C F 0.4119(13) 0.8552(16) 0.4489(18) 0.153(18) Uiso 0.20 1 d PD B 3
F45C F 0.4327(8) 0.7097(15) 0.5476(8) 0.051(4) Uiso 0.20 1 d PD B 3
F46C F 0.4238(6) 0.6747(10) 0.4099(7) 0.052(3) Uiso 0.20 1 d PD B 3
B47 B 0.0701(2) 0.9992(5) 0.2293(3) 0.0538(13) Uani 1 1 d . . .
F48 F 0.13164(14) 1.0522(3) 0.23349(19) 0.0882(11) Uani 1 1 d . . .
F49 F 0.01579(15) 1.0703(3) 0.2059(2) 0.0810(9) Uani 1 1 d . . .
F50 F 0.06785(13) 0.9531(2) 0.30839(16) 0.0618(7) Uani 1 1 d . . .
F51 F 0.06542(16) 0.9151(3) 0.16975(19) 0.0944(12) Uani 1 1 d . . .
C52A C 0.5656(5) 0.5595(12) 0.5894(9) 0.076(4) Uiso 0.50 1 d PD C 1
H52A H 0.5435 0.4907 0.6033 0.113 Uiso 0.50 1 calc PR C 1
H52B H 0.5541 0.5726 0.5280 0.113 Uiso 0.50 1 calc PR C 1
H52C H 0.5497 0.6226 0.6194 0.113 Uiso 0.50 1 calc PR C 1
N53A N 0.6425(5) 0.5479(9) 0.6165(7) 0.063(3) Uiso 0.50 1 d PD C 1
O54A O 0.6627(4) 0.4788(7) 0.6694(5) 0.079(2) Uiso 0.50 1 d PD C 1
O55A O 0.6777(5) 0.6255(9) 0.6055(7) 0.104(4) Uiso 0.50 1 d PD C 1
C52B C 0.5714(5) 0.5606(12) 0.5628(8) 0.070(4) Uiso 0.50 1 d PD D 2
H52D H 0.5795 0.5857 0.5074 0.105 Uiso 0.50 1 calc PR D 2
H52E H 0.5345 0.6048 0.5787 0.105 Uiso 0.50 1 calc PR D 2
H52F H 0.5586 0.4814 0.5594 0.105 Uiso 0.50 1 calc PR D 2
N53B N 0.6333(4) 0.5753(9) 0.6263(6) 0.053(3) Uiso 0.50 1 d PD D 2
O54B O 0.6381(5) 0.5705(9) 0.6979(6) 0.107(3) Uiso 0.50 1 d PD D 2
O55B O 0.6856(5) 0.5851(10) 0.5878(6) 0.092(3) Uiso 0.50 1 d PD D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.001(3) . ?
Fe1 N9 2.058(3) . ?
Fe1 N14 2.072(3) . ?
Fe1 N22 1.999(3) . ?
Fe1 N29 2.054(3) . ?
Fe1 N34 2.051(3) . ?
N2 C3 1.331(4) . ?
N2 C7 1.338(4) . ?
C3 C4 1.380(4) . ?
C3 N8 1.404(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(5) . ?
C5 C6 1.409(5) . ?
C5 S18 1.745(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(5) . ?
C7 N13 1.408(4) . ?
N8 N9 1.380(4) . ?
N8 C12 1.363(5) . ?
N9 C10 1.323(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.354(6) . ?
C12 H12 0.9500 . ?
N13 N14 1.370(4) . ?
N13 C17 1.355(5) . ?
N14 C15 1.329(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.364(6) . ?
C17 H17 0.9500 . ?
S18 C19 1.819(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.513(6) . ?
C19 C21 1.529(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 1.332(4) . ?
C23 C24 1.361(5) . ?
C23 N28 1.415(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.409(5) . ?
C25 C26 1.398(5) . ?
C25 S38 1.749(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(5) . ?
C27 N33 1.402(5) . ?
N28 N29 1.373(4) . ?
N28 C32 1.348(5) . ?
N29 C30 1.318(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(6) . ?
C32 H32 0.9500 . ?
N33 N34 1.375(4) . ?
N33 C37 1.362(5) . ?
N34 C35 1.321(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.400(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.350(7) . ?
C37 H37 0.9500 . ?
S38 C39A 1.805(8) . ?
S38 C39B 1.857(9) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.518(13) . ?
C39A C41A 1.515(12) . ?
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 1.480(15) . ?
C39B C41B 1.541(14) . ?
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 1.424(9) . ?
B42 F44A 1.390(7) . ?
B42 F45A 1.365(9) . ?
B42 F46A 1.374(7) . ?
B42 F43B 1.431(8) . ?
B42 F44B 1.417(8) . ?
B42 F45B 1.358(8) . ?
B42 F46B 1.347(8) . ?
B42 F43C 1.362(10) . ?
B42 F44C 1.293(14) . ?
B42 F45C 1.432(12) . ?
B42 F46C 1.535(11) . ?
B47 F48 1.374(6) . ?
B47 F49 1.373(5) . ?
B47 F50 1.391(6) . ?
B47 F51 1.379(6) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A N53A 1.520(12) . ?
N53A O54A 1.198(10) . ?
N53A O55A 1.198(11) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B N53B 1.455(11) . ?
N53B O54B 1.136(10) . ?
N53B O55B 1.316(11) . ?

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 76.72(11) . . ?
N2 Fe1 N14 76.74(11) . . ?
N2 Fe1 N29 108.78(11) . . ?
N2 Fe1 N34 97.61(12) . . ?
N9 Fe1 N14 153.45(11) . . ?
N22 Fe1 N2 172.52(11) . . ?
N22 Fe1 N9 108.48(11) . . ?
N22 Fe1 N14 97.99(11) . . ?
N22 Fe1 N29 76.70(11) . . ?
N22 Fe1 N34 77.16(12) . . ?
N29 Fe1 N9 93.35(12) . . ?
N29 Fe1 N14 94.75(11) . . ?
N34 Fe1 N9 91.37(12) . . ?
N34 Fe1 N14 92.51(12) . . ?
N34 Fe1 N29 153.58(12) . . ?
C3 N2 Fe1 120.8(2) . . ?
C3 N2 C7 118.4(3) . . ?
C7 N2 Fe1 120.0(2) . . ?
N2 C3 C4 123.6(3) . . ?
N2 C3 N8 111.3(3) . . ?
C4 C3 N8 125.0(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 125.0(3) . . ?
C6 C5 S18 115.2(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(3) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 123.6(3) . . ?
N2 C7 N13 112.0(3) . . ?
C6 C7 N13 124.4(3) . . ?
N9 N8 C3 116.9(3) . . ?
C12 N8 C3 131.7(3) . . ?
C12 N8 N9 111.3(3) . . ?
N8 N9 Fe1 113.6(2) . . ?
C10 N9 Fe1 141.3(3) . . ?
C10 N9 N8 105.0(3) . . ?
N9 C10 H10 124.7 . . ?
N9 C10 C11 110.5(4) . . ?
C11 C10 H10 124.7 . . ?
C10 C11 H11 126.4 . . ?
C12 C11 C10 107.1(4) . . ?
C12 C11 H11 126.4 . . ?
N8 C12 H12 126.9 . . ?
C11 C12 N8 106.1(4) . . ?
C11 C12 H12 126.9 . . ?
N14 N13 C7 116.9(3) . . ?
C17 N13 C7 131.1(3) . . ?
C17 N13 N14 111.8(3) . . ?
N13 N14 Fe1 113.6(2) . . ?
C15 N14 Fe1 141.6(3) . . ?
C15 N14 N13 104.7(3) . . ?
N14 C15 H15 124.5 . . ?
N14 C15 C16 111.0(4) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.8(4) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 106.6(4) . . ?
N13 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C5 S18 C19 105.18(16) . . ?
S18 C19 H19 109.6 . . ?
C20 C19 S18 111.1(3) . . ?
C20 C19 H19 109.6 . . ?
C20 C19 C21 111.0(3) . . ?
C21 C19 S18 105.9(3) . . ?
C21 C19 H19 109.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 120.3(2) . . ?
C27 N22 C23 118.4(3) . . ?
N22 C23 C24 124.1(3) . . ?
N22 C23 N28 110.9(3) . . ?
C24 C23 N28 125.0(3) . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 116.9(3) . . ?
C25 C24 H24 121.5 . . ?
C24 C25 S38 115.4(3) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 S38 124.3(3) . . ?
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 111.4(3) . . ?
C26 C27 N33 125.0(3) . . ?
N29 N28 C23 117.0(3) . . ?
C32 N28 C23 131.1(3) . . ?
C32 N28 N29 111.8(3) . . ?
N28 N29 Fe1 114.1(2) . . ?
C30 N29 Fe1 140.6(3) . . ?
C30 N29 N28 105.1(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 106.7(4) . . ?
C32 C31 H31 126.7 . . ?
N28 C32 C31 105.6(4) . . ?
N28 C32 H32 127.2 . . ?
C31 C32 H32 127.2 . . ?
N34 N33 C27 117.6(3) . . ?
C37 N33 C27 131.9(4) . . ?
C37 N33 N34 110.4(3) . . ?
N33 N34 Fe1 113.3(2) . . ?
C35 N34 Fe1 141.0(3) . . ?
C35 N34 N33 105.8(3) . . ?
N34 C35 H35 124.9 . . ?
N34 C35 C36 110.2(4) . . ?
C36 C35 H35 124.9 . . ?
C35 C36 H36 126.6 . . ?
C37 C36 C35 106.9(4) . . ?
C37 C36 H36 126.6 . . ?
N33 C37 H37 126.6 . . ?
C36 C37 N33 106.8(4) . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39A 108.7(3) . . ?
C25 S38 C39B 102.5(3) . . ?
S38 C39A H39A 109.5 . . ?
C40A C39A S38 107.3(6) . . ?
C40A C39A H39A 109.5 . . ?
C41A C39A S38 109.6(6) . . ?
C41A C39A H39A 109.5 . . ?
C41A C39A C40A 111.5(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 109.2 . . ?
C40B C39B S38 113.3(7) . . ?
C40B C39B H39B 109.2 . . ?
C40B C39B C41B 113.6(9) . . ?
C41B C39B S38 102.3(7) . . ?
C41B C39B H39B 109.2 . . ?
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 111.5(6) . . ?
F45A B42 F43A 106.6(7) . . ?
F45A B42 F44A 106.0(6) . . ?
F45A B42 F46A 115.1(6) . . ?
F46A B42 F43A 107.4(6) . . ?
F46A B42 F44A 110.3(5) . . ?
F44B B42 F43B 100.2(6) . . ?
F45B B42 F43B 110.7(7) . . ?
F45B B42 F44B 111.8(6) . . ?
F46B B42 F43B 110.9(6) . . ?
F46B B42 F44B 110.7(5) . . ?
F46B B42 F45B 112.0(7) . . ?
F43C B42 F45C 108.1(8) . . ?
F43C B42 F46C 102.1(7) . . ?
F44C B42 F43C 120.9(14) . . ?
F44C B42 F45C 117.9(14) . . ?
F44C B42 F46C 106.7(13) . . ?
F45C B42 F46C 96.9(8) . . ?
F48 B47 F50 108.8(4) . . ?
F48 B47 F51 108.2(4) . . ?
F49 B47 F48 112.3(5) . . ?
F49 B47 F50 109.6(4) . . ?
F49 B47 F51 108.4(4) . . ?
F51 B47 F50 109.4(5) . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N53A C52A H52A 109.5 . . ?
N53A C52A H52B 109.5 . . ?
N53A C52A H52C 109.5 . . ?
O54A N53A C52A 116.8(9) . . ?
O55A N53A C52A 118.5(10) . . ?
O55A N53A O54A 120.7(10) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N53B C52B H52D 109.5 . . ?
N53B C52B H52E 109.5 . . ?
N53B C52B H52F 109.5 . . ?
O54B N53B C52B 126.8(10) . . ?
O54B N53B O55B 123.9(9) . . ?
O55B N53B C52B 109.1(9) . . ?

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

data_no2150
_database_code_depnum_ccdc_archive 'CCDC 1976562'
_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 nitromethane solvate
;
_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
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                   19.7876(3)
_cell_length_b                   11.9435(2)
_cell_length_c                   16.1240(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.031(2)
_cell_angle_gamma                90.00
_cell_volume                     3740.23(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7401
_cell_measurement_temperature    150(2)
_cell_measurement_theta_min      4.32
_cell_measurement_theta_max      73.65
_exptl_absorpt_coefficient_mu    5.042
_exptl_absorpt_correction_T_min  0.313
_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    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16095
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.85
_diffrn_reflns_theta_min         4.35
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.963
_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                5812
_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         0.796
_refine_diff_density_min         -0.619
_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     488
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.104
_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)+(0.0652P)²+2.9966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1398
_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 modelled successfuly without 
 restraints. One BF₄⁻ ion is also disordered, over two half-occupied 
 sites that share a common fully occupied B atom. The refined restraints 
 B---F = 1.39(2) and F...F = 2.27(2) Å were applied to that residue. Finally, 
 the nitromethane is also disordered, and modelled over two equally occupied 
 sites with the fixed restraints C---N = 1.45(2), N---O = 1.22(2), O...O = 
 2.09(2) and C...O = 2.32(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
 C52A-N53A = C52B-N53B
 1.45 with sigma of 0.02
 N53A-O54A = N53A-O55A = N53B-O54B = N53B-O55B
 1.22 with sigma of 0.02
 O54A-O55A = O54B-O55B
 2.09 with sigma of 0.02
 C52A-O54A = C52A-O55A = C52B-O54B = C52B-O55B
 2.3 with sigma of 0.02
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38171 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38171 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.256332 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.256332 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 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) C52A(0.5) H52A(0.5) H52B(0.5) H52C(0.5) N53A(0.5) O54A(0.5)
 O55A(0.5) C52B(0.5) H52D(0.5) H52E(0.5) H52F(0.5) N53B(0.5) O54B(0.5) O55B(0.5)
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), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F)
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 0.22362(2) 0.61733(4) 0.06629(3) 0.01883(14) Uani 1 1 d . . .
N2 N 0.12611(13) 0.6364(2) 0.03694(17) 0.0214(5) Uani 1 1 d . . .
C3 C 0.09850(16) 0.7130(3) -0.0197(2) 0.0225(6) Uani 1 1 d . . .
C4 C 0.02950(16) 0.7411(3) -0.0351(2) 0.0243(7) Uani 1 1 d . . .
H4 H 0.0112 0.7948 -0.0768 0.029 Uiso 1 1 calc R . .
C5 C -0.01220(16) 0.6870(3) 0.0134(2) 0.0249(7) Uani 1 1 d . . .
C6 C 0.01622(17) 0.6063(3) 0.0735(2) 0.0257(7) Uani 1 1 d . . .
H6 H -0.0114 0.5680 0.1066 0.031 Uiso 1 1 calc R . .
C7 C 0.08528(16) 0.5850(3) 0.0826(2) 0.0231(7) Uani 1 1 d . . .
N8 N 0.14957(13) 0.7619(2) -0.05715(17) 0.0228(6) Uani 1 1 d . . .
N9 N 0.21701(13) 0.7352(2) -0.02236(18) 0.0243(6) Uani 1 1 d . . .
C10 C 0.25473(17) 0.7975(3) -0.0635(2) 0.0299(7) Uani 1 1 d . . .
H10 H 0.3036 0.7971 -0.0533 0.036 Uiso 1 1 calc R . .
C11 C 0.21279(19) 0.8647(3) -0.1245(3) 0.0348(8) Uani 1 1 d . . .
H11 H 0.2277 0.9166 -0.1619 0.042 Uiso 1 1 calc R . .
C12 C 0.14665(18) 0.8402(3) -0.1191(2) 0.0289(7) Uani 1 1 d . . .
H12 H 0.1062 0.8716 -0.1522 0.035 Uiso 1 1 calc R . .
N13 N 0.12314(14) 0.5099(2) 0.14057(18) 0.0247(6) Uani 1 1 d . . .
N14 N 0.19276(13) 0.5053(2) 0.14233(18) 0.0240(6) Uani 1 1 d . . .
C15 C 0.21583(18) 0.4245(3) 0.1965(2) 0.0313(8) Uani 1 1 d . . .
H15 H 0.2626 0.4017 0.2109 0.038 Uiso 1 1 calc R . .
C16 C 0.1615(2) 0.3768(3) 0.2299(3) 0.0396(9) Uani 1 1 d . . .
H16 H 0.1647 0.3177 0.2699 0.047 Uiso 1 1 calc R . .
C17 C 0.1039(2) 0.4327(3) 0.1932(2) 0.0336(8) Uani 1 1 d . . .
H17 H 0.0585 0.4202 0.2025 0.040 Uiso 1 1 calc R . .
S18 S -0.10061(4) 0.70868(7) 0.00406(6) 0.0321(2) Uani 1 1 d . . .
C19 C -0.11735(17) 0.8441(3) -0.0470(2) 0.0309(8) Uani 1 1 d . . .
H19 H -0.0975 0.8455 -0.0995 0.037 Uiso 1 1 calc R . .
C20 C -0.0858(2) 0.9378(4) 0.0114(3) 0.0476(11) Uani 1 1 d . . .
H20A H -0.0944 1.0097 -0.0180 0.071 Uiso 1 1 calc R . .
H20B H -0.0361 0.9258 0.0280 0.071 Uiso 1 1 calc R . .
H20C H -0.1066 0.9385 0.0619 0.071 Uiso 1 1 calc R . .
C21 C -0.19521(19) 0.8555(4) -0.0705(3) 0.0473(11) Uani 1 1 d . . .
H21A H -0.2148 0.8529 -0.0191 0.071 Uiso 1 1 calc R . .
H21B H -0.2140 0.7939 -0.1080 0.071 Uiso 1 1 calc R . .
H21C H -0.2070 0.9270 -0.0994 0.071 Uiso 1 1 calc R . .
N22 N 0.32027(13) 0.5985(2) 0.10648(17) 0.0212(5) Uani 1 1 d . . .
C23 C 0.35560(16) 0.5207(3) 0.0738(2) 0.0231(7) Uani 1 1 d . . .
C24 C 0.42303(16) 0.4957(3) 0.1045(2) 0.0269(7) Uani 1 1 d . . .
H24 H 0.4466 0.4399 0.0792 0.032 Uiso 1 1 calc R . .
C25 C 0.45586(16) 0.5566(3) 0.1754(2) 0.0279(7) Uani 1 1 d . A .
C26 C 0.42038(17) 0.6396(3) 0.2110(2) 0.0275(7) Uani 1 1 d . . .
H26 H 0.4421 0.6825 0.2582 0.033 Uiso 1 1 calc R . .
C27 C 0.35226(16) 0.6558(3) 0.1740(2) 0.0231(6) Uani 1 1 d . . .
N28 N 0.31280(13) 0.4683(2) 0.00417(17) 0.0229(6) Uani 1 1 d . . .
N29 N 0.24486(13) 0.5014(2) -0.01310(17) 0.0219(5) Uani 1 1 d . . .
C30 C 0.21721(17) 0.4467(3) -0.0825(2) 0.0251(7) Uani 1 1 d . . .
H30 H 0.1705 0.4530 -0.1101 0.030 Uiso 1 1 calc R . .
C31 C 0.26600(19) 0.3780(3) -0.1098(2) 0.0313(8) Uani 1 1 d . . .
H31 H 0.2586 0.3300 -0.1577 0.038 Uiso 1 1 calc R . .
C32 C 0.32664(18) 0.3941(3) -0.0534(2) 0.0303(8) Uani 1 1 d . . .
H32 H 0.3697 0.3599 -0.0547 0.036 Uiso 1 1 calc R . .
N33 N 0.30678(14) 0.7317(2) 0.20057(18) 0.0251(6) Uani 1 1 d . . .
N34 N 0.23969(14) 0.7307(2) 0.15701(18) 0.0249(6) Uani 1 1 d . . .
C35 C 0.20808(19) 0.8109(3) 0.1910(2) 0.0316(8) Uani 1 1 d . . .
H35 H 0.1609 0.8300 0.1737 0.038 Uiso 1 1 calc R . .
C36 C 0.2539(2) 0.8639(3) 0.2563(3) 0.0384(9) Uani 1 1 d . . .
H36 H 0.2437 0.9243 0.2903 0.046 Uiso 1 1 calc R . .
C37 C 0.3155(2) 0.8124(3) 0.2615(2) 0.0337(8) Uani 1 1 d . . .
H37 H 0.3569 0.8292 0.3001 0.040 Uiso 1 1 calc R . .
S38 S 0.54114(4) 0.51727(10) 0.21577(7) 0.0436(3) Uani 1 1 d . . .
C39A C 0.5697(4) 0.5910(7) 0.3147(5) 0.0255(16) Uiso 0.50 1 d P A 1
H39A H 0.5307 0.5957 0.3460 0.031 Uiso 0.50 1 calc PR A 1
C40A C 0.5908(5) 0.7092(9) 0.2936(7) 0.048(2) Uiso 0.50 1 d P A 1
H40A H 0.5513 0.7474 0.2593 0.072 Uiso 0.50 1 calc PR A 1
H40B H 0.6284 0.7047 0.2620 0.072 Uiso 0.50 1 calc PR A 1
H40C H 0.6063 0.7511 0.3460 0.072 Uiso 0.50 1 calc PR A 1
C41A C 0.6282(4) 0.5275(8) 0.3670(5) 0.0339(17) Uiso 0.50 1 d P A 1
H41A H 0.6124 0.4524 0.3790 0.051 Uiso 0.50 1 calc PR A 1
H41B H 0.6443 0.5673 0.4202 0.051 Uiso 0.50 1 calc PR A 1
H41C H 0.6660 0.5211 0.3359 0.051 Uiso 0.50 1 calc PR A 1
C39B C 0.5715(5) 0.6255(9) 0.2961(6) 0.038(2) Uiso 0.50 1 d P A 2
H39B H 0.5362 0.6368 0.3323 0.045 Uiso 0.50 1 calc PR A 2
C40B C 0.5857(6) 0.7330(10) 0.2581(8) 0.062(3) Uiso 0.50 1 d P A 2
H40D H 0.5427 0.7640 0.2259 0.092 Uiso 0.50 1 calc PR A 2
H40E H 0.6183 0.7211 0.2201 0.092 Uiso 0.50 1 calc PR A 2
H40F H 0.6056 0.7855 0.3028 0.092 Uiso 0.50 1 calc PR A 2
C41B C 0.6364(6) 0.5709(11) 0.3489(8) 0.063(3) Uiso 0.50 1 d P A 2
H41D H 0.6237 0.5001 0.3727 0.095 Uiso 0.50 1 calc PR A 2
H41E H 0.6566 0.6214 0.3948 0.095 Uiso 0.50 1 calc PR A 2
H41F H 0.6699 0.5564 0.3127 0.095 Uiso 0.50 1 calc PR A 2
B42 B 0.4499(2) 0.7711(4) 0.4726(3) 0.0360(10) Uani 1 1 d D . .
F43A F 0.5182(3) 0.7945(7) 0.4978(5) 0.075(2) Uiso 0.50 1 d PD B 1
F44A F 0.4000(3) 0.8510(5) 0.4472(4) 0.0371(15) Uiso 0.50 1 d PD B 1
F45A F 0.4243(4) 0.6953(6) 0.5220(4) 0.057(2) Uiso 0.50 1 d PD B 1
F46A F 0.4692(3) 0.7227(5) 0.4036(3) 0.0483(13) Uiso 0.50 1 d PD B 1
F43B F 0.5095(2) 0.8223(4) 0.5224(3) 0.0300(10) Uiso 0.50 1 d PD B 2
F44B F 0.4136(3) 0.8665(5) 0.4385(4) 0.0463(19) Uiso 0.50 1 d PD B 2
F45B F 0.4230(3) 0.7223(5) 0.5383(4) 0.0403(15) Uiso 0.50 1 d PD B 2
F46B F 0.4446(3) 0.6881(5) 0.4107(4) 0.0639(16) Uiso 0.50 1 d PD B 2
B47 B 0.0648(2) 1.0021(5) 0.2300(3) 0.0418(11) Uani 1 1 d . . .
F48 F 0.12612(13) 1.0585(4) 0.23682(19) 0.0806(11) Uani 1 1 d . . .
F49 F 0.00926(13) 1.0728(3) 0.20763(18) 0.0599(7) Uani 1 1 d . . .
F50 F 0.06289(12) 0.9534(2) 0.30850(15) 0.0440(6) Uani 1 1 d . . .
F51 F 0.06135(16) 0.9198(4) 0.16974(19) 0.0859(12) Uani 1 1 d . . .
C52A C 0.5620(5) 0.5653(11) 0.5830(8) 0.062(3) Uiso 0.50 1 d PD C 1
H52A H 0.5398 0.4963 0.5970 0.093 Uiso 0.50 1 calc PR C 1
H52B H 0.5518 0.5766 0.5217 0.093 Uiso 0.50 1 calc PR C 1
H52C H 0.5444 0.6290 0.6109 0.093 Uiso 0.50 1 calc PR C 1
N53A N 0.6397(4) 0.5559(8) 0.6133(6) 0.045(3) Uiso 0.50 1 d PD C 1
O54A O 0.6547(4) 0.4870(6) 0.6710(5) 0.0623(18) Uiso 0.50 1 d PD C 1
O55A O 0.6752(5) 0.6334(8) 0.6115(7) 0.086(3) Uiso 0.50 1 d PD C 1
C52B C 0.5724(5) 0.5574(10) 0.5548(7) 0.053(3) Uiso 0.50 1 d PD D 2
H52D H 0.5839 0.5841 0.5017 0.080 Uiso 0.50 1 calc PR D 2
H52E H 0.5311 0.5962 0.5650 0.080 Uiso 0.50 1 calc PR D 2
H52F H 0.5637 0.4766 0.5510 0.080 Uiso 0.50 1 calc PR D 2
N53B N 0.6310(4) 0.5807(8) 0.6256(6) 0.043(2) Uiso 0.50 1 d PD D 2
O54B O 0.6328(5) 0.5572(9) 0.6943(6) 0.088(3) Uiso 0.50 1 d PD D 2
O55B O 0.6851(4) 0.6037(7) 0.5902(5) 0.059(2) Uiso 0.50 1 d PD D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.910(3) . ?
Fe1 N9 1.993(3) . ?
Fe1 N14 1.988(3) . ?
Fe1 N22 1.911(3) . ?
Fe1 N29 1.984(3) . ?
Fe1 N34 1.974(3) . ?
N2 C3 1.334(4) . ?
N2 C7 1.341(4) . ?
C3 C4 1.382(4) . ?
C3 N8 1.401(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(5) . ?
C5 C6 1.407(5) . ?
C5 S18 1.746(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(4) . ?
C7 N13 1.404(4) . ?
N8 N9 1.382(4) . ?
N8 C12 1.362(4) . ?
N9 C10 1.319(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.410(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.360(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.374(4) . ?
N13 C17 1.356(5) . ?
N14 C15 1.323(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.411(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.356(5) . ?
C17 H17 0.9500 . ?
S18 C19 1.816(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.518(6) . ?
C19 C21 1.521(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 1.331(4) . ?
N22 C27 1.338(4) . ?
C23 C24 1.364(4) . ?
C23 N28 1.416(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(5) . ?
C25 C26 1.399(5) . ?
C25 S38 1.752(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(4) . ?
C27 N33 1.401(4) . ?
N28 N29 1.378(4) . ?
N28 C32 1.348(4) . ?
N29 C30 1.321(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.378(4) . ?
N33 C37 1.363(4) . ?
N34 C35 1.320(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.355(6) . ?
C37 H37 0.9500 . ?
S38 C39A 1.815(8) . ?
S38 C39B 1.847(9) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.529(12) . ?
C39A C41A 1.501(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 1.473(16) . ?
C39B C41B 1.543(15) . ?
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 1.363(7) . ?
B42 F44A 1.378(7) . ?
B42 F45A 1.367(8) . ?
B42 F46A 1.370(6) . ?
B42 F43B 1.430(6) . ?
B42 F44B 1.402(7) . ?
B42 F45B 1.401(7) . ?
B42 F46B 1.396(7) . ?
B47 F48 1.373(6) . ?
B47 F49 1.379(5) . ?
B47 F50 1.400(5) . ?
B47 F51 1.375(6) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A N53A 1.527(11) . ?
N53A O54A 1.234(10) . ?
N53A O55A 1.165(11) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B N53B 1.489(11) . ?
N53B O54B 1.136(10) . ?
N53B O55B 1.336(10) . ?

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(11) . . ?
N2 Fe1 N14 79.51(11) . . ?
N2 Fe1 N22 174.63(12) . . ?
N2 Fe1 N29 104.58(11) . . ?
N2 Fe1 N34 96.54(11) . . ?
N14 Fe1 N9 158.75(11) . . ?
N22 Fe1 N9 104.51(11) . . ?
N22 Fe1 N14 96.73(11) . . ?
N22 Fe1 N29 79.34(11) . . ?
N22 Fe1 N34 79.67(11) . . ?
N29 Fe1 N9 91.32(11) . . ?
N29 Fe1 N14 93.23(11) . . ?
N34 Fe1 N9 91.50(12) . . ?
N34 Fe1 N14 91.69(12) . . ?
N34 Fe1 N29 158.86(11) . . ?
C3 N2 Fe1 120.9(2) . . ?
C3 N2 C7 118.6(3) . . ?
C7 N2 Fe1 119.7(2) . . ?
N2 C3 C4 123.4(3) . . ?
N2 C3 N8 110.3(3) . . ?
C4 C3 N8 126.2(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.2(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 S18 124.9(3) . . ?
C6 C5 S18 115.0(2) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.3(3) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 123.4(3) . . ?
N2 C7 N13 110.9(3) . . ?
C6 C7 N13 125.7(3) . . ?
N9 N8 C3 116.7(3) . . ?
C12 N8 C3 132.1(3) . . ?
C12 N8 N9 111.0(3) . . ?
N8 N9 Fe1 112.35(19) . . ?
C10 N9 Fe1 142.5(2) . . ?
C10 N9 N8 105.1(3) . . ?
N9 C10 H10 124.5 . . ?
N9 C10 C11 111.0(3) . . ?
C11 C10 H10 124.5 . . ?
C10 C11 H11 126.9 . . ?
C12 C11 C10 106.1(3) . . ?
C12 C11 H11 126.9 . . ?
N8 C12 H12 126.6 . . ?
C11 C12 N8 106.8(3) . . ?
C11 C12 H12 126.6 . . ?
N14 N13 C7 116.4(3) . . ?
C17 N13 C7 132.3(3) . . ?
C17 N13 N14 111.1(3) . . ?
N13 N14 Fe1 112.7(2) . . ?
C15 N14 Fe1 142.2(2) . . ?
C15 N14 N13 105.1(3) . . ?
N14 C15 H15 124.6 . . ?
N14 C15 C16 110.8(3) . . ?
C16 C15 H15 124.6 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.8(3) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 107.1(3) . . ?
N13 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C5 S18 C19 105.29(16) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 111.0(3) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 111.4(3) . . ?
C21 C19 S18 106.3(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) . . ?
C23 N22 C27 118.5(3) . . ?
C27 N22 Fe1 120.2(2) . . ?
N22 C23 C24 124.0(3) . . ?
N22 C23 N28 110.0(3) . . ?
C24 C23 N28 125.9(3) . . ?
C23 C24 H24 121.6 . . ?
C23 C24 C25 116.8(3) . . ?
C25 C24 H24 121.6 . . ?
C24 C25 S38 115.2(3) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 S38 124.1(3) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 C25 116.6(3) . . ?
C27 C26 H26 121.7 . . ?
N22 C27 C26 123.4(3) . . ?
N22 C27 N33 110.4(3) . . ?
C26 C27 N33 126.2(3) . . ?
N29 N28 C23 116.5(3) . . ?
C32 N28 C23 131.8(3) . . ?
C32 N28 N29 111.6(3) . . ?
N28 N29 Fe1 112.9(2) . . ?
C30 N29 Fe1 141.9(2) . . ?
C30 N29 N28 105.0(3) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 111.0(3) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 127.0 . . ?
C32 C31 C30 106.1(3) . . ?
C32 C31 H31 127.0 . . ?
N28 C32 C31 106.3(3) . . ?
N28 C32 H32 126.8 . . ?
C31 C32 H32 126.8 . . ?
N34 N33 C27 116.8(3) . . ?
C37 N33 C27 132.6(3) . . ?
C37 N33 N34 110.5(3) . . ?
N33 N34 Fe1 112.8(2) . . ?
C35 N34 Fe1 141.6(2) . . ?
C35 N34 N33 105.6(3) . . ?
N34 C35 H35 124.7 . . ?
N34 C35 C36 110.5(3) . . ?
C36 C35 H35 124.7 . . ?
C35 C36 H36 126.7 . . ?
C37 C36 C35 106.6(3) . . ?
C37 C36 H36 126.7 . . ?
N33 C37 H37 126.6 . . ?
C36 C37 N33 106.8(3) . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39A 108.2(3) . . ?
C25 S38 C39B 103.5(3) . . ?
S38 C39A H39A 109.3 . . ?
C40A C39A S38 107.7(6) . . ?
C40A C39A H39A 109.3 . . ?
C41A C39A S38 109.0(5) . . ?
C41A C39A H39A 109.3 . . ?
C41A C39A C40A 112.2(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 109.5 . . ?
C40B C39B S38 112.4(7) . . ?
C40B C39B H39B 109.5 . . ?
C40B C39B C41B 113.2(9) . . ?
C41B C39B S38 102.5(7) . . ?
C41B C39B H39B 109.5 . . ?
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 . . ?
F43A B42 F44A 124.1(5) . . ?
F43A B42 F45A 114.8(5) . . ?
F43A B42 F46A 85.1(5) . . ?
F45A B42 F44A 107.8(5) . . ?
F45A B42 F46A 112.7(5) . . ?
F46A B42 F44A 110.3(4) . . ?
F44B B42 F43B 100.3(4) . . ?
F45B B42 F43B 98.4(4) . . ?
F45B B42 F44B 113.2(5) . . ?
F46B B42 F43B 130.2(5) . . ?
F46B B42 F44B 109.5(5) . . ?
F46B B42 F45B 104.9(5) . . ?
F48 B47 F49 111.6(5) . . ?
F48 B47 F50 107.9(3) . . ?
F48 B47 F51 109.3(4) . . ?
F49 B47 F50 109.4(3) . . ?
F51 B47 F49 108.9(4) . . ?
F51 B47 F50 109.6(4) . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N53A C52A H52A 109.5 . . ?
N53A C52A H52B 109.5 . . ?
N53A C52A H52C 109.5 . . ?
O54A N53A C52A 111.9(8) . . ?
O55A N53A C52A 120.6(10) . . ?
O55A N53A O54A 119.3(9) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N53B C52B H52D 109.5 . . ?
N53B C52B H52E 109.5 . . ?
N53B C52B H52F 109.5 . . ?
O54B N53B C52B 125.2(9) . . ?
O54B N53B O55B 126.1(9) . . ?
O55B N53B C52B 106.3(8) . . ?

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

data_no2140
_database_code_depnum_ccdc_archive 'CCDC 1976563'
_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 nitromethane solvate
;
_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
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                   19.7747(3)
_cell_length_b                   11.9407(2)
_cell_length_c                   16.1117(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.035(2)
_cell_angle_gamma                90.00
_cell_volume                     3734.01(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7709
_cell_measurement_temperature    140(2)
_cell_measurement_theta_min      4.38
_cell_measurement_theta_max      73.63
_exptl_absorpt_coefficient_mu    5.051
_exptl_absorpt_correction_T_min  0.353
_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    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16078
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.84
_diffrn_reflns_theta_min         4.35
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.963
_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                5902
_reflns_number_total             7272
_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         0.770
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7272
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.099
_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)+(0.0560P)²+3.8546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1289
_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 modelled successfuly without 
 restraints. One BF₄⁻ ion is also disordered, over two half-occupied 
 sites that share a common fully occupied B atom. The refined restraints 
 B---F = 1.38(2) and F...F = 2.25(2) Å were applied to that residue. Finally, 
 the nitromethane is also disordered, and modelled over two equally occupied 
 sites with the fixed restraints C---N = 1.45(2), N---O = 1.22(2), O...O = 
 2.09(2) and C...O = 2.32(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
 C52A-N53A = C52B-N53B
 1.45 with sigma of 0.02
 N53A-O54A = N53A-O55A = N53B-O54B = N53B-O55B
 1.22 with sigma of 0.02
 O54A-O55A = O54B-O55B
 2.09 with sigma of 0.02
 C52A-O54A = C52A-O55A = C52B-O54B = C52B-O55B
 2.3 with sigma of 0.02
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38473 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38473 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.261264 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.261264 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 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) C52A(0.5) H52A(0.5) H52B(0.5) H52C(0.5) N53A(0.5) O54A(0.5)
 O55A(0.5) C52B(0.5) H52D(0.5) H52E(0.5) H52F(0.5) N53B(0.5) O54B(0.5) O55B(0.5)
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), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F)
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 0.22363(2) 0.61746(4) 0.06636(3) 0.01742(13) Uani 1 1 d . . .
N2 N 0.12633(12) 0.6366(2) 0.03693(16) 0.0194(5) Uani 1 1 d . . .
C3 C 0.09871(15) 0.7133(3) -0.0199(2) 0.0215(6) Uani 1 1 d . . .
C4 C 0.02953(15) 0.7412(3) -0.0354(2) 0.0224(6) Uani 1 1 d . . .
H4 H 0.0112 0.7950 -0.0771 0.027 Uiso 1 1 calc R . .
C5 C -0.01226(15) 0.6870(3) 0.0130(2) 0.0233(6) Uani 1 1 d . . .
C6 C 0.01639(16) 0.6061(3) 0.0736(2) 0.0234(6) Uani 1 1 d . . .
H6 H -0.0112 0.5679 0.1067 0.028 Uiso 1 1 calc R . .
C7 C 0.08530(15) 0.5851(3) 0.0826(2) 0.0217(6) Uani 1 1 d . . .
N8 N 0.14995(12) 0.7621(2) -0.05709(17) 0.0210(5) Uani 1 1 d . . .
N9 N 0.21730(12) 0.7351(2) -0.02220(17) 0.0223(5) Uani 1 1 d . . .
C10 C 0.25508(16) 0.7977(3) -0.0632(2) 0.0265(7) Uani 1 1 d . . .
H10 H 0.3040 0.7975 -0.0529 0.032 Uiso 1 1 calc R . .
C11 C 0.21325(18) 0.8649(3) -0.1242(2) 0.0314(8) Uani 1 1 d . . .
H11 H 0.2283 0.9168 -0.1615 0.038 Uiso 1 1 calc R . .
C12 C 0.14706(17) 0.8407(3) -0.1192(2) 0.0264(7) Uani 1 1 d . . .
H12 H 0.1067 0.8722 -0.1523 0.032 Uiso 1 1 calc R . .
N13 N 0.12338(13) 0.5100(2) 0.14054(17) 0.0235(6) Uani 1 1 d . . .
N14 N 0.19299(13) 0.5054(2) 0.14228(17) 0.0219(5) Uani 1 1 d . . .
C15 C 0.21595(17) 0.4247(3) 0.1966(2) 0.0286(7) Uani 1 1 d . . .
H15 H 0.2628 0.4019 0.2111 0.034 Uiso 1 1 calc R . .
C16 C 0.16171(19) 0.3768(3) 0.2301(2) 0.0357(8) Uani 1 1 d . . .
H16 H 0.1649 0.3177 0.2701 0.043 Uiso 1 1 calc R . .
C17 C 0.10399(18) 0.4328(3) 0.1933(2) 0.0307(7) Uani 1 1 d . . .
H17 H 0.0586 0.4203 0.2027 0.037 Uiso 1 1 calc R . .
S18 S -0.10064(4) 0.70869(7) 0.00381(6) 0.0295(2) Uani 1 1 d . . .
C19 C -0.11714(16) 0.8445(3) -0.0473(2) 0.0291(7) Uani 1 1 d . . .
H19 H -0.0971 0.8461 -0.0998 0.035 Uiso 1 1 calc R . .
C20 C -0.0859(2) 0.9381(3) 0.0114(3) 0.0445(10) Uani 1 1 d . . .
H20A H -0.0944 1.0101 -0.0180 0.067 Uiso 1 1 calc R . .
H20B H -0.0361 0.9261 0.0283 0.067 Uiso 1 1 calc R . .
H20C H -0.1069 0.9386 0.0617 0.067 Uiso 1 1 calc R . .
C21 C -0.19522(18) 0.8557(4) -0.0709(3) 0.0437(10) Uani 1 1 d . . .
H21A H -0.2149 0.8523 -0.0196 0.066 Uiso 1 1 calc R . .
H21B H -0.2139 0.7945 -0.1089 0.066 Uiso 1 1 calc R . .
H21C H -0.2071 0.9276 -0.0993 0.066 Uiso 1 1 calc R . .
N22 N 0.32023(12) 0.5989(2) 0.10648(16) 0.0195(5) Uani 1 1 d . . .
C23 C 0.35531(15) 0.5207(3) 0.0736(2) 0.0207(6) Uani 1 1 d . . .
C24 C 0.42311(16) 0.4957(3) 0.1042(2) 0.0251(7) Uani 1 1 d . . .
H24 H 0.4468 0.4400 0.0788 0.030 Uiso 1 1 calc R . .
C25 C 0.45584(15) 0.5567(3) 0.1752(2) 0.0258(7) Uani 1 1 d . A .
C26 C 0.42036(16) 0.6396(3) 0.2108(2) 0.0251(7) Uani 1 1 d . . .
H26 H 0.4421 0.6825 0.2581 0.030 Uiso 1 1 calc R . .
C27 C 0.35215(15) 0.6561(3) 0.1737(2) 0.0210(6) Uani 1 1 d . . .
N28 N 0.31261(12) 0.4684(2) 0.00392(17) 0.0212(5) Uani 1 1 d . . .
N29 N 0.24465(12) 0.5015(2) -0.01336(16) 0.0200(5) Uani 1 1 d . . .
C30 C 0.21673(16) 0.4468(3) -0.0827(2) 0.0225(6) Uani 1 1 d . . .
H30 H 0.1699 0.4530 -0.1101 0.027 Uiso 1 1 calc R . .
C31 C 0.26568(17) 0.3782(3) -0.1103(2) 0.0283(7) Uani 1 1 d . . .
H31 H 0.2583 0.3304 -0.1584 0.034 Uiso 1 1 calc R . .
C32 C 0.32644(17) 0.3943(3) -0.0538(2) 0.0273(7) Uani 1 1 d . . .
H32 H 0.3696 0.3600 -0.0551 0.033 Uiso 1 1 calc R . .
N33 N 0.30658(13) 0.7318(2) 0.20042(17) 0.0232(6) Uani 1 1 d . . .
N34 N 0.23949(13) 0.7303(2) 0.15693(17) 0.0230(6) Uani 1 1 d . . .
C35 C 0.20783(18) 0.8108(3) 0.1909(2) 0.0284(7) Uani 1 1 d . . .
H35 H 0.1606 0.8300 0.1734 0.034 Uiso 1 1 calc R . .
C36 C 0.2537(2) 0.8638(3) 0.2564(2) 0.0356(8) Uani 1 1 d . . .
H36 H 0.2435 0.9238 0.2906 0.043 Uiso 1 1 calc R . .
C37 C 0.31544(18) 0.8126(3) 0.2613(2) 0.0304(7) Uani 1 1 d . . .
H37 H 0.3569 0.8297 0.2997 0.037 Uiso 1 1 calc R . .
S38 S 0.54118(4) 0.51714(9) 0.21549(6) 0.0405(2) Uani 1 1 d . . .
C39A C 0.5692(4) 0.5910(7) 0.3149(5) 0.0251(16) Uiso 0.50 1 d P A 1
H39A H 0.5302 0.5959 0.3462 0.030 Uiso 0.50 1 calc PR A 1
C40A C 0.5914(5) 0.7099(8) 0.2938(6) 0.045(2) Uiso 0.50 1 d P A 1
H40A H 0.5522 0.7489 0.2594 0.067 Uiso 0.50 1 calc PR A 1
H40B H 0.6291 0.7048 0.2622 0.067 Uiso 0.50 1 calc PR A 1
H40C H 0.6072 0.7516 0.3463 0.067 Uiso 0.50 1 calc PR A 1
C41A C 0.6279(4) 0.5276(7) 0.3668(5) 0.0323(16) Uiso 0.50 1 d P A 1
H41A H 0.6123 0.4525 0.3789 0.048 Uiso 0.50 1 calc PR A 1
H41B H 0.6442 0.5674 0.4201 0.048 Uiso 0.50 1 calc PR A 1
H41C H 0.6655 0.5214 0.3354 0.048 Uiso 0.50 1 calc PR A 1
C39B C 0.5719(4) 0.6238(8) 0.2960(6) 0.0343(19) Uiso 0.50 1 d P A 2
H39B H 0.5364 0.6348 0.3319 0.041 Uiso 0.50 1 calc PR A 2
C40B C 0.5855(5) 0.7327(9) 0.2581(7) 0.057(3) Uiso 0.50 1 d P A 2
H40D H 0.5423 0.7631 0.2261 0.086 Uiso 0.50 1 calc PR A 2
H40E H 0.6182 0.7217 0.2201 0.086 Uiso 0.50 1 calc PR A 2
H40F H 0.6051 0.7851 0.3031 0.086 Uiso 0.50 1 calc PR A 2
C41B C 0.6362(6) 0.5687(10) 0.3498(7) 0.059(3) Uiso 0.50 1 d P A 2
H41D H 0.6230 0.4980 0.3733 0.089 Uiso 0.50 1 calc PR A 2
H41E H 0.6561 0.6191 0.3961 0.089 Uiso 0.50 1 calc PR A 2
H41F H 0.6703 0.5539 0.3143 0.089 Uiso 0.50 1 calc PR A 2
B42 B 0.45002(19) 0.7710(4) 0.4729(3) 0.0331(9) Uani 1 1 d D . .
F43A F 0.5181(3) 0.7948(6) 0.4979(4) 0.071(2) Uiso 0.50 1 d PD B 1
F44A F 0.4007(3) 0.8519(5) 0.4473(4) 0.0343(15) Uiso 0.50 1 d PD B 1
F45A F 0.4242(3) 0.6955(5) 0.5221(4) 0.0515(18) Uiso 0.50 1 d PD B 1
F46A F 0.4690(3) 0.7213(4) 0.4038(3) 0.0439(12) Uiso 0.50 1 d PD B 1
F43B F 0.5101(2) 0.8222(4) 0.5223(3) 0.0260(9) Uiso 0.50 1 d PD B 2
F44B F 0.4129(3) 0.8662(5) 0.4383(4) 0.0441(19) Uiso 0.50 1 d PD B 2
F45B F 0.4230(3) 0.7220(5) 0.5388(3) 0.0364(14) Uiso 0.50 1 d PD B 2
F46B F 0.4444(3) 0.6873(5) 0.4105(4) 0.0596(15) Uiso 0.50 1 d PD B 2
B47 B 0.0646(2) 1.0017(5) 0.2299(3) 0.0392(11) Uani 1 1 d . . .
F48 F 0.12590(12) 1.0580(3) 0.23649(17) 0.0758(10) Uani 1 1 d . . .
F49 F 0.00888(12) 1.0725(2) 0.20766(17) 0.0550(7) Uani 1 1 d . . .
F50 F 0.06261(11) 0.9528(2) 0.30850(14) 0.0406(5) Uani 1 1 d . . .
F51 F 0.06061(15) 0.9188(3) 0.16960(17) 0.0811(11) Uani 1 1 d . . .
C52A C 0.5618(5) 0.5653(10) 0.5821(7) 0.058(3) Uiso 0.50 1 d PD C 1
H52A H 0.5396 0.4963 0.5961 0.087 Uiso 0.50 1 calc PR C 1
H52B H 0.5519 0.5763 0.5207 0.087 Uiso 0.50 1 calc PR C 1
H52C H 0.5440 0.6291 0.6097 0.087 Uiso 0.50 1 calc PR C 1
N53A N 0.6394(4) 0.5564(8) 0.6131(6) 0.043(2) Uiso 0.50 1 d PD C 1
O54A O 0.6543(3) 0.4877(6) 0.6712(4) 0.0569(16) Uiso 0.50 1 d PD C 1
O55A O 0.6755(5) 0.6331(8) 0.6119(6) 0.076(3) Uiso 0.50 1 d PD C 1
C52B C 0.5721(5) 0.5594(9) 0.5537(6) 0.048(2) Uiso 0.50 1 d PD D 2
H52D H 0.5843 0.5865 0.5010 0.073 Uiso 0.50 1 calc PR D 2
H52E H 0.5311 0.5991 0.5639 0.073 Uiso 0.50 1 calc PR D 2
H52F H 0.5626 0.4789 0.5491 0.073 Uiso 0.50 1 calc PR D 2
N53B N 0.6309(4) 0.5806(8) 0.6258(5) 0.040(2) Uiso 0.50 1 d PD D 2
O54B O 0.6320(4) 0.5567(8) 0.6941(5) 0.082(2) Uiso 0.50 1 d PD D 2
O55B O 0.6849(4) 0.6053(6) 0.5900(5) 0.0525(19) Uiso 0.50 1 d PD D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.905(2) . ?
Fe1 N9 1.989(3) . ?
Fe1 N14 1.984(3) . ?
Fe1 N22 1.909(2) . ?
Fe1 N29 1.986(3) . ?
Fe1 N34 1.967(3) . ?
N2 C3 1.335(4) . ?
N2 C7 1.344(4) . ?
C3 C4 1.384(4) . ?
C3 N8 1.399(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(4) . ?
C5 C6 1.412(4) . ?
C5 S18 1.745(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(4) . ?
C7 N13 1.405(4) . ?
N8 N9 1.381(3) . ?
N8 C12 1.365(4) . ?
N9 C10 1.320(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.358(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.372(3) . ?
N13 C17 1.358(4) . ?
N14 C15 1.323(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.411(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.357(5) . ?
C17 H17 0.9500 . ?
S18 C19 1.820(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.517(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 1.332(4) . ?
N22 C27 1.334(4) . ?
C23 C24 1.370(4) . ?
C23 N28 1.414(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.405(5) . ?
C25 C26 1.397(5) . ?
C25 S38 1.753(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(4) . ?
C27 N33 1.400(4) . ?
N28 N29 1.377(3) . ?
N28 C32 1.349(4) . ?
N29 C30 1.320(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.404(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.377(3) . ?
N33 C37 1.363(4) . ?
N34 C35 1.321(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.404(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.353(5) . ?
C37 H37 0.9500 . ?
S38 C39A 1.820(7) . ?
S38 C39B 1.836(9) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.543(12) . ?
C39A C41A 1.499(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 1.482(14) . ?
C39B C41B 1.543(14) . ?
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 1.359(7) . ?
B42 F44A 1.377(7) . ?
B42 F45A 1.363(7) . ?
B42 F46A 1.376(6) . ?
B42 F43B 1.434(5) . ?
B42 F44B 1.409(7) . ?
B42 F45B 1.404(6) . ?
B42 F46B 1.407(7) . ?
B47 F48 1.372(5) . ?
B47 F49 1.381(5) . ?
B47 F50 1.402(5) . ?
B47 F51 1.378(6) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A N53A 1.524(11) . ?
N53A O54A 1.237(9) . ?
N53A O55A 1.164(10) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B N53B 1.499(10) . ?
N53B O54B 1.134(9) . ?
N53B O55B 1.339(10) . ?

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 79.33(10) . . ?
N2 Fe1 N14 79.70(10) . . ?
N2 Fe1 N22 174.72(11) . . ?
N2 Fe1 N29 104.43(10) . . ?
N2 Fe1 N34 96.46(11) . . ?
N14 Fe1 N9 159.01(10) . . ?
N14 Fe1 N29 93.16(11) . . ?
N22 Fe1 N9 104.28(10) . . ?
N22 Fe1 N14 96.70(11) . . ?
N22 Fe1 N29 79.52(10) . . ?
N22 Fe1 N34 79.71(11) . . ?
N29 Fe1 N9 91.19(11) . . ?
N34 Fe1 N9 91.56(11) . . ?
N34 Fe1 N14 91.64(11) . . ?
N34 Fe1 N29 159.09(10) . . ?
C3 N2 Fe1 120.9(2) . . ?
C3 N2 C7 118.6(3) . . ?
C7 N2 Fe1 119.7(2) . . ?
N2 C3 C4 123.4(3) . . ?
N2 C3 N8 110.1(3) . . ?
C4 C3 N8 126.5(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.2(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 S18 124.9(2) . . ?
C6 C5 S18 115.0(2) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(3) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 123.5(3) . . ?
N2 C7 N13 110.7(3) . . ?
C6 C7 N13 125.8(3) . . ?
N9 N8 C3 116.7(2) . . ?
C12 N8 C3 131.9(3) . . ?
C12 N8 N9 111.1(2) . . ?
N8 N9 Fe1 112.32(19) . . ?
C10 N9 Fe1 142.7(2) . . ?
C10 N9 N8 105.0(3) . . ?
N9 C10 H10 124.5 . . ?
N9 C10 C11 111.0(3) . . ?
C11 C10 H10 124.5 . . ?
C10 C11 H11 126.9 . . ?
C12 C11 C10 106.3(3) . . ?
C12 C11 H11 126.9 . . ?
N8 C12 H12 126.7 . . ?
C11 C12 N8 106.6(3) . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 116.5(2) . . ?
C17 N13 C7 132.0(3) . . ?
C17 N13 N14 111.2(3) . . ?
N13 N14 Fe1 112.59(19) . . ?
C15 N14 Fe1 142.4(2) . . ?
C15 N14 N13 105.0(3) . . ?
N14 C15 H15 124.5 . . ?
N14 C15 C16 111.0(3) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.7(3) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 H17 126.5 . . ?
C16 C17 N13 107.1(3) . . ?
C16 C17 H17 126.5 . . ?
C5 S18 C19 105.12(15) . . ?
S18 C19 H19 109.5 . . ?
C20 C19 S18 111.0(3) . . ?
C20 C19 H19 109.5 . . ?
C20 C19 C21 111.3(3) . . ?
C21 C19 S18 106.0(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 120.7(2) . . ?
C23 N22 C27 118.8(3) . . ?
C27 N22 Fe1 120.2(2) . . ?
N22 C23 C24 123.9(3) . . ?
N22 C23 N28 110.3(2) . . ?
C24 C23 N28 125.8(3) . . ?
C23 C24 H24 121.7 . . ?
C23 C24 C25 116.6(3) . . ?
C25 C24 H24 121.7 . . ?
C24 C25 S38 115.0(2) . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 S38 124.2(3) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.7(3) . . ?
C27 C26 H26 121.6 . . ?
N22 C27 C26 123.3(3) . . ?
N22 C27 N33 110.4(3) . . ?
C26 C27 N33 126.3(3) . . ?
N29 N28 C23 116.4(2) . . ?
C32 N28 C23 131.9(3) . . ?
C32 N28 N29 111.6(3) . . ?
N28 N29 Fe1 112.73(19) . . ?
C30 N29 Fe1 141.9(2) . . ?
C30 N29 N28 105.2(2) . . ?
N29 C30 H30 124.6 . . ?
N29 C30 C31 110.8(3) . . ?
C31 C30 H30 124.6 . . ?
C30 C31 H31 127.0 . . ?
C32 C31 C30 106.0(3) . . ?
C32 C31 H31 127.0 . . ?
N28 C32 C31 106.4(3) . . ?
N28 C32 H32 126.8 . . ?
C31 C32 H32 126.8 . . ?
N34 N33 C27 116.7(2) . . ?
C37 N33 C27 132.5(3) . . ?
C37 N33 N34 110.7(3) . . ?
N33 N34 Fe1 112.79(19) . . ?
C35 N34 Fe1 141.7(2) . . ?
C35 N34 N33 105.5(3) . . ?
N34 C35 H35 124.8 . . ?
N34 C35 C36 110.4(3) . . ?
C36 C35 H35 124.8 . . ?
C35 C36 H36 126.7 . . ?
C37 C36 C35 106.7(3) . . ?
C37 C36 H36 126.7 . . ?
N33 C37 H37 126.7 . . ?
C36 C37 N33 106.7(3) . . ?
C36 C37 H37 126.7 . . ?
C25 S38 C39A 107.7(3) . . ?
C25 S38 C39B 103.8(3) . . ?
S38 C39A H39A 109.7 . . ?
C40A C39A S38 107.7(6) . . ?
C40A C39A H39A 109.7 . . ?
C41A C39A S38 108.6(5) . . ?
C41A C39A H39A 109.7 . . ?
C41A C39A C40A 111.4(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 112.3(7) . . ?
C40B C39B H39B 109.0 . . ?
C40B C39B C41B 114.2(9) . . ?
C41B C39B S38 103.1(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 . . ?
F43A B42 F44A 123.1(5) . . ?
F43A B42 F45A 115.2(5) . . ?
F43A B42 F46A 85.5(4) . . ?
F45A B42 F44A 108.4(4) . . ?
F45A B42 F46A 112.1(5) . . ?
F46A B42 F44A 110.3(4) . . ?
F44B B42 F43B 100.9(4) . . ?
F45B B42 F43B 98.8(4) . . ?
F45B B42 F44B 113.0(4) . . ?
F45B B42 F46B 104.8(5) . . ?
F46B B42 F43B 130.0(4) . . ?
F46B B42 F44B 109.1(4) . . ?
F48 B47 F49 111.7(4) . . ?
F48 B47 F50 108.1(3) . . ?
F48 B47 F51 109.7(4) . . ?
F49 B47 F50 109.2(3) . . ?
F51 B47 F49 108.8(3) . . ?
F51 B47 F50 109.3(4) . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N53A C52A H52A 109.5 . . ?
N53A C52A H52B 109.5 . . ?
N53A C52A H52C 109.5 . . ?
O54A N53A C52A 111.9(8) . . ?
O55A N53A C52A 121.4(9) . . ?
O55A N53A O54A 118.5(9) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N53B C52B H52D 109.5 . . ?
N53B C52B H52E 109.5 . . ?
N53B C52B H52F 109.5 . . ?
O54B N53B C52B 125.3(9) . . ?
O54B N53B O55B 127.2(9) . . ?
O55B N53B C52B 105.5(7) . . ?

####################################################################### 
# 
# 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_no2170
_database_code_depnum_ccdc_archive 'CCDC 1976567'
_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 nitromethane solvate
;
_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
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                   20.1147(3)
_cell_length_b                   11.9790(2)
_cell_length_c                   15.9689(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.023(2)
_cell_angle_gamma                90.00
_cell_volume                     3776.78(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6286
_cell_measurement_temperature    170(2)
_cell_measurement_theta_min      4.28
_cell_measurement_theta_max      73.34
_exptl_absorpt_coefficient_mu    4.994
_exptl_absorpt_correction_T_min  0.320
_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            red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16248
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.89
_diffrn_reflns_theta_min         4.32
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 5.3095
__diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.962
_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                5501
_reflns_number_total             7345
_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         0.440
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.061
_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     520
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0542
_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)+(0.0667P)²+1.1160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1419
_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 modelled successfuly without 
 restraints. One BF₄⁻ ion is also disordered, over three orientations 
 with a 0.4:0.4:0.2 occupancy ratio which share a common fully occupied B atom. 
 The refined restraints B---F = 1.39(2) and F...F = 2.27(2) Å were applied to 
 the disordered anion. Finally, the nitromethane molecule is also disordered 
 and was refined with three sites with occupancies of 0.50, 0.25 and 0.25. 
 These were modelled with the fixed restraints C---N = 1.45(2), N---O = 1.22(2), 
 O...O = 2.09(2) and C...O = 2.32(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
 C52A-N53A = C52B-N53B = C52C-N53C
 1.45 with sigma of 0.02
 N53A-O54A = N53A-O55A = N53B-O54B = N53B-O55B = N53C-O54C = N53C-O55C
 1.22 with sigma of 0.02
 O54A-O55A = O54B-O55B = O54C-O55C
 2.09 with sigma of 0.02
 C52A-O54A = C52A-O55A = C52B-O54B = C52B-O55B = C52C-O54C = C52C-O55C
 2.3 with sigma of 0.02
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38352 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38352 with sigma of 0.02
 B42-F43C = B42-F44C = B42-F45C = B42-F46C
 1.38352 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.259288 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.259288 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.259288 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 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(0.4) F44A(0.4) F45A(0.4) F46A(0.4) F43B(0.4) F44B(0.4) F45B(0.4)
 F46B(0.4) F43C(0.2) F44C(0.2) F45C(0.2) F46C(0.2) C52A(0.5) H52A(0.5)
 H52B(0.5) H52C(0.5) N53A(0.5) O54A(0.5) O55A(0.5) C52B(0.25) H52D(0.25)
 H52E(0.25) H52F(0.25) N53B(0.25) O54B(0.25) O55B(0.25) C52C(0.25) H52G(0.25)
 H52H(0.25) H52I(0.25) N53C(0.25) O54C(0.25) O55C(0.25)
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), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F), C52C(H52G,H52H,H52I)
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 0.22273(2) 0.60849(4) 0.06259(3) 0.02803(14) Uani 1 1 d . . .
N2 N 0.11897(13) 0.6310(2) 0.03640(17) 0.0299(6) Uani 1 1 d . . .
C3 C 0.09085(15) 0.7081(3) -0.0195(2) 0.0291(6) Uani 1 1 d . . .
C4 C 0.02317(15) 0.7382(3) -0.0322(2) 0.0325(7) Uani 1 1 d . . .
H4 H 0.0046 0.7920 -0.0738 0.039 Uiso 1 1 calc R . .
C5 C -0.01639(15) 0.6856(3) 0.0191(2) 0.0337(7) Uani 1 1 d . . .
C6 C 0.01254(17) 0.6044(3) 0.0783(2) 0.0355(7) Uani 1 1 d . . .
H6 H -0.0136 0.5669 0.1133 0.043 Uiso 1 1 calc R . .
C7 C 0.07974(16) 0.5813(3) 0.0836(2) 0.0316(7) Uani 1 1 d . . .
N8 N 0.13791(14) 0.7575(2) -0.06237(17) 0.0326(6) Uani 1 1 d . . .
N9 N 0.20532(14) 0.7331(2) -0.03309(19) 0.0371(6) Uani 1 1 d . . .
C10 C 0.2381(2) 0.7968(3) -0.0793(3) 0.0519(10) Uani 1 1 d . . .
H10 H 0.2859 0.7994 -0.0735 0.062 Uiso 1 1 calc R . .
C11 C 0.1923(2) 0.8603(4) -0.1386(3) 0.0567(12) Uani 1 1 d . . .
H11 H 0.2035 0.9116 -0.1791 0.068 Uiso 1 1 calc R . .
C12 C 0.1300(2) 0.8343(3) -0.1265(2) 0.0446(9) Uani 1 1 d . . .
H12 H 0.0885 0.8637 -0.1568 0.054 Uiso 1 1 calc R . .
N13 N 0.11560(14) 0.5026(2) 0.14106(18) 0.0359(6) Uani 1 1 d . . .
N14 N 0.18393(14) 0.4936(2) 0.14416(18) 0.0378(7) Uani 1 1 d . . .
C15 C 0.2027(2) 0.4103(3) 0.1987(3) 0.0522(10) Uani 1 1 d . . .
H15 H 0.2479 0.3839 0.2144 0.063 Uiso 1 1 calc R . .
C16 C 0.1477(3) 0.3660(4) 0.2303(3) 0.0590(11) Uani 1 1 d . . .
H16 H 0.1485 0.3065 0.2698 0.071 Uiso 1 1 calc R . .
C17 C 0.0930(2) 0.4267(3) 0.1921(3) 0.0484(9) Uani 1 1 d . . .
H17 H 0.0476 0.4176 0.1998 0.058 Uiso 1 1 calc R . .
S18 S -0.10261(4) 0.71020(8) 0.01388(7) 0.0441(2) Uani 1 1 d . . .
C19 C -0.11967(17) 0.8428(3) -0.0418(2) 0.0413(8) Uani 1 1 d . . .
H19 H -0.1024 0.8400 -0.0965 0.050 Uiso 1 1 calc R . .
C20 C -0.0863(2) 0.9386(4) 0.0124(3) 0.0552(10) Uani 1 1 d . . .
H20A H -0.0963 1.0088 -0.0190 0.083 Uiso 1 1 calc R . .
H20B H -0.0371 0.9269 0.0255 0.083 Uiso 1 1 calc R . .
H20C H -0.1037 0.9420 0.0656 0.083 Uiso 1 1 calc R . .
C21 C -0.19666(19) 0.8547(4) -0.0613(3) 0.0623(12) Uani 1 1 d . . .
H21A H -0.2137 0.8565 -0.0078 0.094 Uiso 1 1 calc R . .
H21B H -0.2167 0.7911 -0.0958 0.094 Uiso 1 1 calc R . .
H21C H -0.2091 0.9241 -0.0929 0.094 Uiso 1 1 calc R . .
N22 N 0.32487(13) 0.5863(2) 0.10898(17) 0.0309(6) Uani 1 1 d . . .
C23 C 0.36020(16) 0.5087(3) 0.0761(2) 0.0324(7) Uani 1 1 d . . .
C24 C 0.42659(17) 0.4839(3) 0.1081(2) 0.0378(8) Uani 1 1 d . . .
H24 H 0.4500 0.4282 0.0828 0.045 Uiso 1 1 calc R . .
C25 C 0.45864(17) 0.5446(3) 0.1800(2) 0.0403(8) Uani 1 1 d . A .
C26 C 0.42302(17) 0.6280(3) 0.2143(2) 0.0386(8) Uani 1 1 d . . .
H26 H 0.4439 0.6717 0.2617 0.046 Uiso 1 1 calc R . .
C27 C 0.35619(16) 0.6440(3) 0.1760(2) 0.0323(7) Uani 1 1 d . . .
N28 N 0.32072(14) 0.4559(2) 0.00452(18) 0.0360(6) Uani 1 1 d . . .
N29 N 0.25416(14) 0.4853(3) -0.01740(18) 0.0389(7) Uani 1 1 d . . .
C30 C 0.2314(2) 0.4281(4) -0.0881(2) 0.0532(11) Uani 1 1 d . . .
H30 H 0.1861 0.4313 -0.1190 0.064 Uiso 1 1 calc R . .
C31 C 0.2823(2) 0.3623(4) -0.1115(3) 0.0565(11) Uani 1 1 d . . .
H31 H 0.2782 0.3138 -0.1593 0.068 Uiso 1 1 calc R . .
C32 C 0.3386(2) 0.3821(3) -0.0517(3) 0.0489(9) Uani 1 1 d . . .
H32 H 0.3822 0.3505 -0.0495 0.059 Uiso 1 1 calc R . .
N33 N 0.31374(14) 0.7236(2) 0.20280(18) 0.0349(6) Uani 1 1 d . . .
N34 N 0.24777(14) 0.7295(2) 0.15949(18) 0.0367(6) Uani 1 1 d . . .
C35 C 0.2211(2) 0.8137(3) 0.1949(3) 0.0485(9) Uani 1 1 d . . .
H35 H 0.1757 0.8387 0.1782 0.058 Uiso 1 1 calc R . .
C36 C 0.2688(3) 0.8613(3) 0.2605(3) 0.0559(11) Uani 1 1 d . . .
H36 H 0.2618 0.9227 0.2955 0.067 Uiso 1 1 calc R . .
C37 C 0.3266(2) 0.8029(3) 0.2644(2) 0.0471(9) Uani 1 1 d . . .
H37 H 0.3682 0.8149 0.3029 0.057 Uiso 1 1 calc R . .
S38 S 0.54194(5) 0.50546(11) 0.22155(7) 0.0593(3) Uani 1 1 d . . .
C39A C 0.5701(4) 0.5810(7) 0.3189(5) 0.0365(18) Uiso 0.50 1 d P A 1
H39A H 0.5329 0.5861 0.3522 0.044 Uiso 0.50 1 calc PR A 1
C40A C 0.5905(5) 0.6974(9) 0.2940(7) 0.057(2) Uiso 0.50 1 d P A 1
H40A H 0.5510 0.7348 0.2600 0.085 Uiso 0.50 1 calc PR A 1
H40B H 0.6262 0.6910 0.2603 0.085 Uiso 0.50 1 calc PR A 1
H40C H 0.6072 0.7410 0.3456 0.085 Uiso 0.50 1 calc PR A 1
C41A C 0.6309(4) 0.5244(7) 0.3708(5) 0.0421(17) Uiso 0.50 1 d P A 1
H41A H 0.6182 0.4496 0.3871 0.063 Uiso 0.50 1 calc PR A 1
H41B H 0.6477 0.5684 0.4222 0.063 Uiso 0.50 1 calc PR A 1
H41C H 0.6665 0.5181 0.3368 0.063 Uiso 0.50 1 calc PR A 1
C39B C 0.5715(4) 0.6178(8) 0.3007(6) 0.0419(19) Uiso 0.50 1 d P A 2
H39B H 0.5375 0.6278 0.3383 0.050 Uiso 0.50 1 calc PR A 2
C40B C 0.5830(5) 0.7271(9) 0.2615(7) 0.065(3) Uiso 0.50 1 d P A 2
H40D H 0.5400 0.7548 0.2284 0.097 Uiso 0.50 1 calc PR A 2
H40E H 0.6157 0.7176 0.2237 0.097 Uiso 0.50 1 calc PR A 2
H40F H 0.6007 0.7808 0.3065 0.097 Uiso 0.50 1 calc PR A 2
C41B C 0.6359(6) 0.5714(11) 0.3529(8) 0.074(3) Uiso 0.50 1 d P A 2
H41D H 0.6264 0.4996 0.3776 0.111 Uiso 0.50 1 calc PR A 2
H41E H 0.6539 0.6238 0.3988 0.111 Uiso 0.50 1 calc PR A 2
H41F H 0.6693 0.5607 0.3162 0.111 Uiso 0.50 1 calc PR A 2
B42 B 0.4462(2) 0.7654(4) 0.4776(3) 0.0507(11) Uani 1 1 d D . .
F43A F 0.5026(4) 0.8269(7) 0.5226(5) 0.051(2) Uiso 0.40 1 d PD B 1
F44A F 0.3937(4) 0.8437(7) 0.4513(6) 0.042(2) Uiso 0.40 1 d PD B 1
F45A F 0.4256(6) 0.6785(8) 0.5169(7) 0.096(4) Uiso 0.40 1 d PD B 1
F46A F 0.4727(3) 0.7400(6) 0.4048(4) 0.0546(18) Uiso 0.40 1 d PD B 1
F43B F 0.5034(4) 0.8026(8) 0.5374(5) 0.061(3) Uiso 0.40 1 d PD B 2
F44B F 0.4129(4) 0.8645(6) 0.4441(5) 0.058(2) Uiso 0.40 1 d PD B 2
F45B F 0.4124(5) 0.7099(8) 0.5310(6) 0.073(3) Uiso 0.40 1 d PD B 2
F46B F 0.4605(4) 0.7007(6) 0.4152(4) 0.0562(18) Uiso 0.40 1 d PD B 2
F43C F 0.5116(5) 0.7755(12) 0.4851(9) 0.068(3) Uiso 0.20 1 d PD B 3
F44C F 0.3919(6) 0.8230(12) 0.4678(10) 0.052(5) Uiso 0.20 1 d PD B 3
F45C F 0.4367(7) 0.6938(11) 0.5529(8) 0.052(3) Uiso 0.20 1 d PD B 3
F46C F 0.4264(7) 0.6708(10) 0.4133(7) 0.060(3) Uiso 0.20 1 d PD B 3
B47 B 0.0738(2) 0.9953(5) 0.2282(3) 0.0521(12) Uani 1 1 d . . .
F48 F 0.13540(13) 1.0466(3) 0.23084(17) 0.0785(9) Uani 1 1 d . . .
F49 F 0.02084(14) 1.0684(3) 0.20423(19) 0.0806(9) Uani 1 1 d . . .
F50 F 0.07171(13) 0.9530(2) 0.30863(16) 0.0662(7) Uani 1 1 d . . .
F51 F 0.06763(15) 0.9090(3) 0.16999(19) 0.0887(10) Uani 1 1 d . . .
C52A C 0.5740(6) 0.5513(15) 0.5733(12) 0.081(6) Uiso 0.50 1 d PD C 1
H52A H 0.5447 0.5169 0.6086 0.121 Uiso 0.50 1 calc PR C 1
H52B H 0.5724 0.5070 0.5214 0.121 Uiso 0.50 1 calc PR C 1
H52C H 0.5581 0.6273 0.5579 0.121 Uiso 0.50 1 calc PR C 1
N53A N 0.6425(4) 0.5554(8) 0.6205(6) 0.042(2) Uiso 0.50 1 d PD C 1
O54A O 0.6657(4) 0.4745(7) 0.6668(5) 0.086(2) Uiso 0.50 1 d PD C 1
O55A O 0.6870(5) 0.5861(10) 0.5854(6) 0.089(3) Uiso 0.50 1 d PD C 1
C52B C 0.5619(7) 0.562(2) 0.5949(12) 0.050(5) Uiso 0.25 1 d PD D 2
H52D H 0.5579 0.5285 0.5380 0.075 Uiso 0.25 1 calc PR D 2
H52E H 0.5416 0.6364 0.5897 0.075 Uiso 0.25 1 calc PR D 2
H52F H 0.5383 0.5147 0.6300 0.075 Uiso 0.25 1 calc PR D 2
N53B N 0.6327(7) 0.5701(18) 0.6346(10) 0.042(5) Uiso 0.25 1 d PD D 2
O54B O 0.6427(7) 0.6097(14) 0.7045(8) 0.064(4) Uiso 0.25 1 d PD D 2
O55B O 0.6763(10) 0.525(2) 0.6053(15) 0.136(9) Uiso 0.25 1 d PD D 2
C52C C 0.5722(10) 0.580(2) 0.5692(15) 0.053(6) Uiso 0.25 1 d PD E 3
H52G H 0.5638 0.6416 0.5285 0.079 Uiso 0.25 1 calc PR E 3
H52H H 0.5329 0.5701 0.5966 0.079 Uiso 0.25 1 calc PR E 3
H52I H 0.5795 0.5108 0.5390 0.079 Uiso 0.25 1 calc PR E 3
N53C N 0.6335(12) 0.604(3) 0.6355(15) 0.19(2) Uiso 0.25 1 d PD E 3
O54C O 0.6433(7) 0.5541(14) 0.7004(9) 0.068(4) Uiso 0.25 1 d PD E 3
O55C O 0.6815(8) 0.6250(15) 0.6064(10) 0.072(4) Uiso 0.25 1 d PD E 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 2.067(3) . ?
Fe1 N9 2.117(3) . ?
Fe1 N14 2.143(3) . ?
Fe1 N22 2.064(3) . ?
Fe1 N29 2.126(3) . ?
Fe1 N34 2.110(3) . ?
N2 C3 1.332(4) . ?
N2 C7 1.332(4) . ?
C3 C4 1.385(4) . ?
C3 N8 1.402(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(5) . ?
C5 C6 1.402(5) . ?
C5 S18 1.745(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(5) . ?
C7 N13 1.413(4) . ?
N8 N9 1.379(4) . ?
N8 C12 1.363(4) . ?
N9 C10 1.322(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.410(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.340(6) . ?
C12 H12 0.9500 . ?
N13 N14 1.370(4) . ?
N13 C17 1.357(5) . ?
N14 C15 1.330(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.362(6) . ?
C17 H17 0.9500 . ?
S18 C19 1.820(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.515(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 1.337(4) . ?
N22 C27 1.327(4) . ?
C23 C24 1.368(5) . ?
C23 N28 1.411(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.408(5) . ?
C25 C26 1.400(5) . ?
C25 S38 1.744(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(4) . ?
C27 N33 1.400(4) . ?
N28 N29 1.364(4) . ?
N28 C32 1.356(5) . ?
N29 C30 1.325(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.356(6) . ?
C32 H32 0.9500 . ?
N33 N34 1.376(4) . ?
N33 C37 1.356(4) . ?
N34 C35 1.319(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.347(6) . ?
C37 H37 0.9500 . ?
S38 C39A 1.794(8) . ?
S38 C39B 1.864(9) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.527(13) . ?
C39A C41A 1.501(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(14) . ?
C39B C41B 1.506(14) . ?
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 1.426(8) . ?
B42 F44A 1.415(8) . ?
B42 F45A 1.323(9) . ?
B42 F46A 1.402(7) . ?
B42 F43B 1.418(8) . ?
B42 F44B 1.417(8) . ?
B42 F45B 1.362(9) . ?
B42 F46B 1.336(7) . ?
B42 F43C 1.302(10) . ?
B42 F44C 1.276(11) . ?
B42 F45C 1.519(11) . ?
B42 F46C 1.530(11) . ?
B47 F48 1.376(6) . ?
B47 F49 1.375(5) . ?
B47 F50 1.389(5) . ?
B47 F51 1.380(6) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A N53A 1.440(11) . ?
N53A O54A 1.253(10) . ?
N53A O55A 1.201(12) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B N53B 1.447(14) . ?
N53B O54B 1.194(15) . ?
N53B O55B 1.198(16) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C N53C 1.493(19) . ?
N53C O54C 1.183(18) . ?
N53C O55C 1.175(19) . ?

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 74.96(11) . . ?
N2 Fe1 N14 74.67(11) . . ?
N2 Fe1 N29 111.96(11) . . ?
N2 Fe1 N34 98.57(11) . . ?
N9 Fe1 N14 149.63(11) . . ?
N9 Fe1 N29 94.77(11) . . ?
N22 Fe1 N2 170.82(11) . . ?
N22 Fe1 N9 111.46(11) . . ?
N22 Fe1 N14 98.77(11) . . ?
N22 Fe1 N29 74.71(11) . . ?
N22 Fe1 N34 75.14(11) . . ?
N29 Fe1 N14 95.97(11) . . ?
N34 Fe1 N9 91.62(12) . . ?
N34 Fe1 N14 93.39(11) . . ?
N34 Fe1 N29 149.44(11) . . ?
C3 N2 Fe1 120.6(2) . . ?
C7 N2 Fe1 120.8(2) . . ?
C7 N2 C3 117.9(3) . . ?
N2 C3 C4 123.9(3) . . ?
N2 C3 N8 112.4(3) . . ?
C4 C3 N8 123.7(3) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.8(3) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 S18 124.6(3) . . ?
C6 C5 S18 115.5(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(3) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 124.1(3) . . ?
N2 C7 N13 112.4(3) . . ?
C6 C7 N13 123.5(3) . . ?
N9 N8 C3 117.2(3) . . ?
C12 N8 C3 131.3(3) . . ?
C12 N8 N9 111.3(3) . . ?
N8 N9 Fe1 114.3(2) . . ?
C10 N9 Fe1 141.2(3) . . ?
C10 N9 N8 104.5(3) . . ?
N9 C10 H10 124.6 . . ?
N9 C10 C11 110.8(4) . . ?
C11 C10 H10 124.6 . . ?
C10 C11 H11 126.7 . . ?
C12 C11 C10 106.6(4) . . ?
C12 C11 H11 126.7 . . ?
N8 C12 H12 126.7 . . ?
C11 C12 N8 106.7(3) . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 117.4(3) . . ?
C17 N13 C7 130.5(3) . . ?
C17 N13 N14 112.0(3) . . ?
N13 N14 Fe1 114.0(2) . . ?
C15 N14 Fe1 142.1(3) . . ?
C15 N14 N13 103.9(3) . . ?
N14 C15 H15 124.0 . . ?
N14 C15 C16 112.0(4) . . ?
C16 C15 H15 124.0 . . ?
C15 C16 H16 127.4 . . ?
C17 C16 C15 105.2(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 105.29(16) . . ?
S18 C19 H19 109.5 . . ?
C20 C19 S18 111.1(3) . . ?
C20 C19 H19 109.5 . . ?
C20 C19 C21 111.6(3) . . ?
C21 C19 S18 105.7(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 121.1(2) . . ?
C27 N22 Fe1 120.6(2) . . ?
C27 N22 C23 118.2(3) . . ?
N22 C23 C24 124.0(3) . . ?
N22 C23 N28 111.8(3) . . ?
C24 C23 N28 124.3(3) . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 117.0(3) . . ?
C25 C24 H24 121.5 . . ?
C24 C25 S38 115.3(3) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 S38 124.7(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 112.2(3) . . ?
C26 C27 N33 123.9(3) . . ?
N29 N28 C23 117.7(3) . . ?
C32 N28 C23 130.5(3) . . ?
C32 N28 N29 111.7(3) . . ?
N28 N29 Fe1 114.5(2) . . ?
C30 N29 Fe1 141.0(3) . . ?
C30 N29 N28 104.3(3) . . ?
N29 C30 H30 124.2 . . ?
N29 C30 C31 111.6(4) . . ?
C31 C30 H30 124.2 . . ?
C30 C31 H31 127.2 . . ?
C32 C31 C30 105.6(4) . . ?
C32 C31 H31 127.2 . . ?
N28 C32 C31 106.8(4) . . ?
N28 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N34 N33 C27 117.9(3) . . ?
C37 N33 C27 131.0(3) . . ?
C37 N33 N34 111.1(3) . . ?
N33 N34 Fe1 113.9(2) . . ?
C35 N34 Fe1 141.3(3) . . ?
C35 N34 N33 104.8(3) . . ?
N34 C35 H35 124.6 . . ?
N34 C35 C36 110.9(4) . . ?
C36 C35 H35 124.6 . . ?
C35 C36 H36 126.7 . . ?
C37 C36 C35 106.5(3) . . ?
C37 C36 H36 126.7 . . ?
N33 C37 H37 126.6 . . ?
C36 C37 N33 106.7(4) . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39A 108.4(3) . . ?
C25 S38 C39B 102.8(3) . . ?
S38 C39A H39A 110.3 . . ?
C40A C39A S38 106.9(6) . . ?
C40A C39A H39A 110.3 . . ?
C41A C39A S38 109.8(6) . . ?
C41A C39A H39A 110.3 . . ?
C41A C39A C40A 109.0(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 109.1 . . ?
C40B C39B S38 113.9(7) . . ?
C40B C39B H39B 109.1 . . ?
C40B C39B C41B 111.8(9) . . ?
C41B C39B S38 103.8(7) . . ?
C41B C39B H39B 109.1 . . ?
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 106.5(6) . . ?
F45A B42 F43A 117.3(7) . . ?
F45A B42 F44A 112.2(7) . . ?
F45A B42 F46A 115.2(7) . . ?
F46A B42 F43A 98.0(5) . . ?
F46A B42 F44A 106.1(5) . . ?
F44B B42 F43B 104.8(6) . . ?
F45B B42 F43B 99.8(6) . . ?
F45B B42 F44B 112.8(6) . . ?
F46B B42 F43B 114.9(6) . . ?
F46B B42 F44B 111.0(5) . . ?
F46B B42 F45B 112.8(7) . . ?
F43C B42 F45C 104.9(8) . . ?
F43C B42 F46C 105.0(8) . . ?
F44C B42 F43C 141.9(10) . . ?
F44C B42 F45C 99.6(8) . . ?
F44C B42 F46C 102.2(8) . . ?
F45C B42 F46C 93.3(7) . . ?
F48 B47 F50 108.7(3) . . ?
F48 B47 F51 108.6(4) . . ?
F49 B47 F48 111.7(5) . . ?
F49 B47 F50 109.3(4) . . ?
F49 B47 F51 108.9(4) . . ?
F51 B47 F50 109.6(4) . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N53A C52A H52A 109.5 . . ?
N53A C52A H52B 109.5 . . ?
N53A C52A H52C 109.5 . . ?
O54A N53A C52A 119.6(10) . . ?
O55A N53A C52A 119.3(11) . . ?
O55A N53A O54A 106.6(9) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N53B C52B H52D 109.5 . . ?
N53B C52B H52E 109.5 . . ?
N53B C52B H52F 109.5 . . ?
O54B N53B C52B 114.4(13) . . ?
O54B N53B O55B 122.5(15) . . ?
O55B N53B C52B 122.1(16) . . ?
H52G C52C H52H 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N53C C52C H52G 109.5 . . ?
N53C C52C H52H 109.5 . . ?
N53C C52C H52I 109.5 . . ?
O54C N53C C52C 120(2) . . ?
O55C N53C C52C 113.0(19) . . ?
O55C N53C O54C 116(2) . . ?

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

data_no2200
_database_code_depnum_ccdc_archive 'CCDC 1976571'
_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 nitromethane solvate
;
_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
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                   20.2249(3)
_cell_length_b                   11.9882(2)
_cell_length_c                   16.0062(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.112(2)
_cell_angle_gamma                90.00
_cell_volume                     3808.11(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6811
_cell_measurement_temperature    200(2)
_cell_measurement_theta_min      4.28
_cell_measurement_theta_max      73.53
_exptl_absorpt_coefficient_mu    4.952
_exptl_absorpt_correction_T_min  0.338
_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    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16352
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.87
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.961
_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                5338
_reflns_number_total             7402
_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         0.542
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7402
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.083
_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)+(0.0726P)²+0.6419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1438
_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 modelled successfuly without 
 restraints. One BF₄⁻ ion is also disordered, over three equally occupied
 orientations that share a common fully occupied B atom. The refined 
 restraints B---F = 1.38(2) and F...F = 2.25(2) Å were applied to that anion. 
 Finally, the nitromethane molecule is also disordered and was refined with 
 three sites with occupancies of 0.50, 0.25 and 0.25. These were modelled 
 with the fixed restraints C---N = 1.45(2), N---O = 1.22(2), O...O = 2.09(2) 
 and C...O = 2.32(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
 C52A-N53A = C52B-N53B = C52C-N53C
 1.45 with sigma of 0.02
 N53A-O54A = N53A-O55A = N53B-O54B = N53B-O55B = N53C-O54C = N53C-O55C
 1.22 with sigma of 0.02
 O54A-O55A = O54B-O55B = O54C-O55C
 2.09 with sigma of 0.02
 C52A-O54A = C52A-O55A = C52B-O54B = C52B-O55B = C52C-O54C = C52C-O55C
 2.3 with sigma of 0.02
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.37653 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.37653 with sigma of 0.02
 B42-F43C = B42-F44C = B42-F45C = B42-F46C
 1.37653 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.247873 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.247873 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.247873 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 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(0.34) F44A(0.34) F45A(0.34) F46A(0.34) F43B(0.33) F44B(0.33) F45B(0.33)
 F46B(0.33) F43C(0.33) F44C(0.33) F45C(0.33) F46C(0.33) C52A(0.5) H52A(0.5)
 H52B(0.5) H52C(0.5) N53A(0.5) O54A(0.5) O55A(0.5) C52B(0.25) H52D(0.25)
 H52E(0.25) H52F(0.25) N53B(0.25) O54B(0.25) O55B(0.25) C52C(0.25) H52G(0.25)
 H52H(0.25) H52I(0.25) N53C(0.25) O54C(0.25) O55C(0.25)
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), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F), C52C(H52G,H52H,H52I)
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 0.22225(2) 0.60674(4) 0.06114(3) 0.03170(15) Uani 1 1 d . . .
N2 N 0.11654(12) 0.6302(2) 0.03586(17) 0.0313(6) Uani 1 1 d . . .
C3 C 0.08842(14) 0.7070(3) -0.0197(2) 0.0311(7) Uani 1 1 d . . .
C4 C 0.02126(15) 0.7377(3) -0.0314(2) 0.0344(7) Uani 1 1 d . . .
H4 H 0.0026 0.7915 -0.0728 0.041 Uiso 1 1 calc R . .
C5 C -0.01780(15) 0.6860(3) 0.0204(2) 0.0363(7) Uani 1 1 d . . .
C6 C 0.01126(16) 0.6047(3) 0.0793(2) 0.0378(8) Uani 1 1 d . . .
H6 H -0.0144 0.5675 0.1147 0.045 Uiso 1 1 calc R . .
C7 C 0.07785(16) 0.5811(3) 0.0836(2) 0.0333(7) Uani 1 1 d . . .
N8 N 0.13411(12) 0.7565(2) -0.06408(17) 0.0321(6) Uani 1 1 d . . .
N9 N 0.20139(13) 0.7331(3) -0.03661(18) 0.0373(6) Uani 1 1 d . . .
C10 C 0.23286(18) 0.7962(3) -0.0843(2) 0.0453(9) Uani 1 1 d . . .
H10 H 0.2804 0.7989 -0.0794 0.054 Uiso 1 1 calc R . .
C11 C 0.18713(19) 0.8584(3) -0.1428(3) 0.0485(9) Uani 1 1 d . . .
H11 H 0.1975 0.9090 -0.1841 0.058 Uiso 1 1 calc R . .
C12 C 0.12532(18) 0.8322(3) -0.1289(2) 0.0419(8) Uani 1 1 d . . .
H12 H 0.0836 0.8610 -0.1585 0.050 Uiso 1 1 calc R . .
N13 N 0.11311(13) 0.5015(2) 0.14053(18) 0.0375(6) Uani 1 1 d . . .
N14 N 0.18087(13) 0.4903(2) 0.14395(18) 0.0379(6) Uani 1 1 d . . .
C15 C 0.1985(2) 0.4073(3) 0.1981(3) 0.0483(9) Uani 1 1 d . . .
H15 H 0.2432 0.3798 0.2138 0.058 Uiso 1 1 calc R . .
C16 C 0.1443(2) 0.3649(4) 0.2294(3) 0.0549(10) Uani 1 1 d . . .
H16 H 0.1449 0.3056 0.2690 0.066 Uiso 1 1 calc R . .
C17 C 0.0900(2) 0.4263(3) 0.1914(3) 0.0478(9) Uani 1 1 d . . .
H17 H 0.0448 0.4180 0.1990 0.057 Uiso 1 1 calc R . .
S18 S -0.10332(4) 0.71137(8) 0.01621(7) 0.0470(2) Uani 1 1 d . . .
C19 C -0.12089(16) 0.8430(3) -0.0406(3) 0.0447(9) Uani 1 1 d . . .
H19 H -0.1044 0.8391 -0.0955 0.054 Uiso 1 1 calc R . .
C20 C -0.0867(2) 0.9395(4) 0.0123(3) 0.0625(12) Uani 1 1 d . . .
H20A H -0.0975 1.0094 -0.0191 0.094 Uiso 1 1 calc R . .
H20B H -0.0378 0.9281 0.0239 0.094 Uiso 1 1 calc R . .
H20C H -0.1028 0.9433 0.0662 0.094 Uiso 1 1 calc R . .
C21 C -0.1973(2) 0.8552(4) -0.0591(3) 0.0698(14) Uani 1 1 d . . .
H21A H -0.2135 0.8605 -0.0053 0.105 Uiso 1 1 calc R . .
H21B H -0.2176 0.7900 -0.0911 0.105 Uiso 1 1 calc R . .
H21C H -0.2099 0.9228 -0.0928 0.105 Uiso 1 1 calc R . .
N22 N 0.32615(12) 0.5847(2) 0.10964(17) 0.0309(6) Uani 1 1 d . . .
C23 C 0.36156(15) 0.5077(3) 0.0769(2) 0.0316(7) Uani 1 1 d . . .
C24 C 0.42765(16) 0.4829(3) 0.1091(2) 0.0376(8) Uani 1 1 d . . .
H24 H 0.4512 0.4273 0.0842 0.045 Uiso 1 1 calc R . .
C25 C 0.45897(16) 0.5439(3) 0.1812(2) 0.0402(8) Uani 1 1 d . A .
C26 C 0.42345(16) 0.6266(3) 0.2149(2) 0.0392(8) Uani 1 1 d . . .
H26 H 0.4441 0.6702 0.2623 0.047 Uiso 1 1 calc R . .
C27 C 0.35717(15) 0.6424(3) 0.1765(2) 0.0316(7) Uani 1 1 d . . .
N28 N 0.32308(13) 0.4544(2) 0.00513(17) 0.0342(6) Uani 1 1 d . . .
N29 N 0.25667(12) 0.4820(2) -0.01857(17) 0.0350(6) Uani 1 1 d . . .
C30 C 0.23489(17) 0.4242(3) -0.0884(2) 0.0421(8) Uani 1 1 d . . .
H30 H 0.1899 0.4264 -0.1196 0.051 Uiso 1 1 calc R . .
C31 C 0.2856(2) 0.3599(3) -0.1109(3) 0.0495(9) Uani 1 1 d . . .
H31 H 0.2822 0.3114 -0.1584 0.059 Uiso 1 1 calc R . .
C32 C 0.34155(19) 0.3809(3) -0.0503(2) 0.0463(9) Uani 1 1 d . . .
H32 H 0.3851 0.3498 -0.0476 0.056 Uiso 1 1 calc R . .
N33 N 0.31516(13) 0.7230(2) 0.20325(18) 0.0346(6) Uani 1 1 d . . .
N34 N 0.24984(13) 0.7305(2) 0.15966(18) 0.0375(6) Uani 1 1 d . . .
C35 C 0.22390(19) 0.8155(3) 0.1952(2) 0.0456(9) Uani 1 1 d . . .
H35 H 0.1790 0.8416 0.1782 0.055 Uiso 1 1 calc R . .
C36 C 0.2714(2) 0.8615(3) 0.2607(3) 0.0503(10) Uani 1 1 d . . .
H36 H 0.2650 0.9230 0.2958 0.060 Uiso 1 1 calc R . .
C37 C 0.32848(19) 0.8016(3) 0.2646(2) 0.0438(8) Uani 1 1 d . . .
H37 H 0.3700 0.8127 0.3031 0.053 Uiso 1 1 calc R . .
S38 S 0.54195(4) 0.50496(11) 0.22287(7) 0.0620(3) Uani 1 1 d . . .
C39A C 0.5692(4) 0.5800(7) 0.3201(5) 0.0349(17) Uiso 0.50 1 d P A 1
H39A H 0.5318 0.5854 0.3527 0.042 Uiso 0.50 1 calc PR A 1
C40A C 0.5898(5) 0.6966(9) 0.2951(7) 0.061(2) Uiso 0.50 1 d P A 1
H40A H 0.5506 0.7342 0.2612 0.091 Uiso 0.50 1 calc PR A 1
H40B H 0.6253 0.6898 0.2615 0.091 Uiso 0.50 1 calc PR A 1
H40C H 0.6066 0.7401 0.3466 0.091 Uiso 0.50 1 calc PR A 1
C41A C 0.6294(4) 0.5212(8) 0.3726(5) 0.0465(18) Uiso 0.50 1 d P A 1
H41A H 0.6159 0.4468 0.3884 0.070 Uiso 0.50 1 calc PR A 1
H41B H 0.6463 0.5645 0.4242 0.070 Uiso 0.50 1 calc PR A 1
H41C H 0.6650 0.5141 0.3391 0.070 Uiso 0.50 1 calc PR A 1
C39B C 0.5720(4) 0.6174(8) 0.3027(6) 0.044(2) Uiso 0.50 1 d P A 2
H39B H 0.5381 0.6273 0.3401 0.052 Uiso 0.50 1 calc PR A 2
C40B C 0.5823(5) 0.7262(10) 0.2627(7) 0.069(3) Uiso 0.50 1 d P A 2
H40D H 0.5392 0.7529 0.2299 0.104 Uiso 0.50 1 calc PR A 2
H40E H 0.6145 0.7168 0.2246 0.104 Uiso 0.50 1 calc PR A 2
H40F H 0.6000 0.7806 0.3071 0.104 Uiso 0.50 1 calc PR A 2
C41B C 0.6355(5) 0.5685(10) 0.3548(7) 0.068(3) Uiso 0.50 1 d P A 2
H41D H 0.6251 0.4970 0.3789 0.102 Uiso 0.50 1 calc PR A 2
H41E H 0.6540 0.6199 0.4009 0.102 Uiso 0.50 1 calc PR A 2
H41F H 0.6686 0.5568 0.3183 0.102 Uiso 0.50 1 calc PR A 2
B42 B 0.4457(2) 0.7649(4) 0.4786(3) 0.0527(11) Uani 1 1 d D . .
F43A F 0.4998(3) 0.8297(6) 0.5251(5) 0.0390(18) Uiso 0.34 1 d PD B 1
F44A F 0.3945(4) 0.8452(7) 0.4511(5) 0.0389(18) Uiso 0.34 1 d PD B 1
F45A F 0.4290(7) 0.6738(10) 0.5146(9) 0.109(5) Uiso 0.34 1 d PD B 1
F46A F 0.4719(4) 0.7464(8) 0.4037(5) 0.062(2) Uiso 0.34 1 d PD B 1
F43B F 0.5013(4) 0.7983(8) 0.5422(5) 0.050(2) Uiso 0.33 1 d PD B 2
F44B F 0.4156(5) 0.8674(7) 0.4440(6) 0.071(3) Uiso 0.33 1 d PD B 2
F45B F 0.4060(5) 0.7121(9) 0.5232(7) 0.084(3) Uiso 0.33 1 d PD B 2
F46B F 0.4647(4) 0.7076(8) 0.4160(5) 0.0481(19) Uiso 0.33 1 d PD B 2
F43C F 0.5080(5) 0.7888(11) 0.4964(8) 0.115(4) Uiso 0.33 1 d PD B 3
F44C F 0.3886(4) 0.8161(8) 0.4671(6) 0.061(3) Uiso 0.33 1 d PD B 3
F45C F 0.4333(5) 0.6911(8) 0.5508(6) 0.071(3) Uiso 0.33 1 d PD B 3
F46C F 0.4362(6) 0.6742(9) 0.4154(6) 0.101(4) Uiso 0.33 1 d PD B 3
B47 B 0.0762(2) 0.9954(5) 0.2288(3) 0.0536(12) Uani 1 1 d . . .
F48 F 0.13741(12) 1.0448(3) 0.23014(18) 0.0801(9) Uani 1 1 d . . .
F49 F 0.02374(14) 1.0691(3) 0.2045(2) 0.0858(9) Uani 1 1 d . . .
F50 F 0.07457(13) 0.9547(3) 0.30957(17) 0.0722(8) Uani 1 1 d . . .
F51 F 0.06939(16) 0.9083(3) 0.1716(2) 0.0961(11) Uani 1 1 d . . .
C52A C 0.5770(5) 0.5611(12) 0.5699(8) 0.067(3) Uiso 0.50 1 d PD C 1
H52A H 0.5450 0.5277 0.6015 0.100 Uiso 0.50 1 calc PR C 1
H52B H 0.5753 0.5208 0.5163 0.100 Uiso 0.50 1 calc PR C 1
H52C H 0.5651 0.6395 0.5577 0.100 Uiso 0.50 1 calc PR C 1
N53A N 0.6437(4) 0.5545(8) 0.6199(6) 0.048(2) Uiso 0.50 1 d PD C 1
O54A O 0.6669(5) 0.4750(8) 0.6667(6) 0.109(3) Uiso 0.50 1 d PD C 1
O55A O 0.6895(5) 0.5769(11) 0.5834(7) 0.109(4) Uiso 0.50 1 d PD C 1
C52B C 0.5665(8) 0.548(2) 0.5934(14) 0.054(5) Uiso 0.25 1 d PD D 2
H52D H 0.5675 0.5151 0.5378 0.082 Uiso 0.25 1 calc PR D 2
H52E H 0.5435 0.6206 0.5855 0.082 Uiso 0.25 1 calc PR D 2
H52F H 0.5423 0.4987 0.6258 0.082 Uiso 0.25 1 calc PR D 2
N53B N 0.6353(7) 0.5642(15) 0.6401(10) 0.040(4) Uiso 0.25 1 d PD D 2
O54B O 0.6449(6) 0.6110(12) 0.7047(7) 0.053(3) Uiso 0.25 1 d PD D 2
O55B O 0.6791(9) 0.519(2) 0.6092(13) 0.117(7) Uiso 0.25 1 d PD D 2
C52C C 0.5686(9) 0.588(2) 0.5906(16) 0.077(8) Uiso 0.25 1 d PD E 3
H52G H 0.5576 0.6475 0.5483 0.115 Uiso 0.25 1 calc PR E 3
H52H H 0.5351 0.5874 0.6276 0.115 Uiso 0.25 1 calc PR E 3
H52I H 0.5680 0.5159 0.5616 0.115 Uiso 0.25 1 calc PR E 3
N53C N 0.6380(11) 0.608(3) 0.6440(15) 0.156(15) Uiso 0.25 1 d PD E 3
O54C O 0.6492(7) 0.5552(14) 0.7057(8) 0.068(4) Uiso 0.25 1 d PD E 3
O55C O 0.6808(9) 0.6138(17) 0.6013(11) 0.086(6) Uiso 0.25 1 d PD E 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 2.117(2) . ?
Fe1 N9 2.160(3) . ?
Fe1 N14 2.198(3) . ?
Fe1 N22 2.112(2) . ?
Fe1 N29 2.166(3) . ?
Fe1 N34 2.158(3) . ?
N2 C3 1.330(4) . ?
N2 C7 1.331(4) . ?
C3 C4 1.385(4) . ?
C3 N8 1.401(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(5) . ?
C5 C6 1.404(5) . ?
C5 S18 1.745(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.365(5) . ?
C7 N13 1.414(4) . ?
N8 N9 1.376(3) . ?
N8 C12 1.364(4) . ?
N9 C10 1.321(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.349(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.367(4) . ?
N13 C17 1.357(5) . ?
N14 C15 1.324(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.364(6) . ?
C17 H17 0.9500 . ?
S18 C19 1.821(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.519(6) . ?
C19 C21 1.523(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 1.326(4) . ?
C23 C24 1.369(4) . ?
C23 N28 1.410(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.410(5) . ?
C25 C26 1.392(5) . ?
C25 S38 1.746(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(4) . ?
C27 N33 1.407(4) . ?
N28 N29 1.364(3) . ?
N28 C32 1.354(4) . ?
N29 C30 1.317(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.363(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.373(4) . ?
N33 C37 1.351(4) . ?
N34 C35 1.324(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.351(5) . ?
C37 H37 0.9500 . ?
S38 C39A 1.790(7) . ?
S38 C39B 1.876(9) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.533(13) . ?
C39A C41A 1.514(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 1.485(14) . ?
C39B C41B 1.509(13) . ?
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 1.428(7) . ?
B42 F44A 1.421(8) . ?
B42 F45A 1.310(10) . ?
B42 F46A 1.418(8) . ?
B42 F43B 1.421(8) . ?
B42 F44B 1.434(9) . ?
B42 F45B 1.333(9) . ?
B42 F46B 1.330(8) . ?
B42 F43C 1.270(10) . ?
B42 F44C 1.290(9) . ?
B42 F45C 1.514(9) . ?
B42 F46C 1.472(10) . ?
B47 F48 1.368(6) . ?
B47 F49 1.378(5) . ?
B47 F50 1.389(5) . ?
B47 F51 1.378(6) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A N53A 1.431(10) . ?
N53A O54A 1.247(11) . ?
N53A O55A 1.218(12) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B N53B 1.460(14) . ?
N53B O54B 1.160(14) . ?
N53B O55B 1.221(15) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C N53C 1.516(19) . ?
N53C O54C 1.161(18) . ?
N53C O55C 1.205(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 73.71(10) . . ?
N2 Fe1 N14 73.23(10) . . ?
N2 Fe1 N29 113.98(10) . . ?
N2 Fe1 N34 99.09(10) . . ?
N9 Fe1 N14 146.93(10) . . ?
N9 Fe1 N29 95.59(11) . . ?
N22 Fe1 N2 169.67(11) . . ?
N22 Fe1 N9 113.31(10) . . ?
N22 Fe1 N14 99.57(10) . . ?
N22 Fe1 N29 73.74(10) . . ?
N22 Fe1 N34 73.66(10) . . ?
N29 Fe1 N14 96.89(11) . . ?
N34 Fe1 N9 91.97(11) . . ?
N34 Fe1 N14 94.04(11) . . ?
N34 Fe1 N29 146.89(10) . . ?
C3 N2 Fe1 120.4(2) . . ?
C3 N2 C7 117.8(3) . . ?
C7 N2 Fe1 121.0(2) . . ?
N2 C3 C4 123.8(3) . . ?
N2 C3 N8 113.2(3) . . ?
C4 C3 N8 123.0(3) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.0(3) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 S18 124.8(3) . . ?
C6 C5 S18 115.5(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(3) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 124.2(3) . . ?
N2 C7 N13 112.9(3) . . ?
C6 C7 N13 122.9(3) . . ?
N9 N8 C3 117.4(3) . . ?
C12 N8 C3 131.7(3) . . ?
C12 N8 N9 110.8(3) . . ?
N8 N9 Fe1 114.7(2) . . ?
C10 N9 Fe1 140.4(2) . . ?
C10 N9 N8 104.8(3) . . ?
N9 C10 H10 124.4 . . ?
N9 C10 C11 111.3(3) . . ?
C11 C10 H10 124.4 . . ?
C10 C11 H11 126.9 . . ?
C12 C11 C10 106.2(3) . . ?
C12 C11 H11 126.9 . . ?
N8 C12 H12 126.5 . . ?
C11 C12 N8 107.0(3) . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 118.0(3) . . ?
C17 N13 C7 130.2(3) . . ?
C17 N13 N14 111.7(3) . . ?
N13 N14 Fe1 114.1(2) . . ?
C15 N14 Fe1 141.9(3) . . ?
C15 N14 N13 104.0(3) . . ?
N14 C15 H15 123.8 . . ?
N14 C15 C16 112.4(3) . . ?
C16 C15 H15 123.8 . . ?
C15 C16 H16 127.3 . . ?
C17 C16 C15 105.4(4) . . ?
C17 C16 H16 127.3 . . ?
N13 C17 C16 106.6(3) . . ?
N13 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C5 S18 C19 105.48(17) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 111.0(3) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 111.8(4) . . ?
C21 C19 S18 105.9(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 124.1(3) . . ?
N22 C23 N28 112.3(3) . . ?
C24 C23 N28 123.7(3) . . ?
C23 C24 H24 121.7 . . ?
C23 C24 C25 116.6(3) . . ?
C25 C24 H24 121.7 . . ?
C24 C25 S38 114.9(3) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 S38 125.0(3) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.2(3) . . ?
C27 C26 H26 121.4 . . ?
N22 C27 C26 123.8(3) . . ?
N22 C27 N33 112.6(3) . . ?
C26 C27 N33 123.5(3) . . ?
N29 N28 C23 118.4(3) . . ?
C32 N28 C23 130.6(3) . . ?
C32 N28 N29 110.9(3) . . ?
N28 N29 Fe1 114.50(19) . . ?
C30 N29 Fe1 140.4(2) . . ?
C30 N29 N28 105.0(3) . . ?
N29 C30 H30 124.2 . . ?
N29 C30 C31 111.7(3) . . ?
C31 C30 H30 124.2 . . ?
C30 C31 H31 127.2 . . ?
C32 C31 C30 105.5(3) . . ?
C32 C31 H31 127.2 . . ?
N28 C32 C31 106.9(3) . . ?
N28 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N34 N33 C27 117.9(3) . . ?
C37 N33 C27 130.8(3) . . ?
C37 N33 N34 111.2(3) . . ?
N33 N34 Fe1 114.5(2) . . ?
C35 N34 Fe1 140.8(2) . . ?
C35 N34 N33 104.7(3) . . ?
N34 C35 H35 124.6 . . ?
N34 C35 C36 110.8(3) . . ?
C36 C35 H35 124.6 . . ?
C35 C36 H36 126.8 . . ?
C37 C36 C35 106.4(3) . . ?
C37 C36 H36 126.8 . . ?
N33 C37 C36 106.8(3) . . ?
N33 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39A 108.0(3) . . ?
C25 S38 C39B 103.2(3) . . ?
S38 C39A H39A 110.4 . . ?
C40A C39A S38 106.5(6) . . ?
C40A C39A H39A 110.4 . . ?
C41A C39A S38 109.1(6) . . ?
C41A C39A H39A 110.4 . . ?
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 108.9 . . ?
C40B C39B S38 113.0(7) . . ?
C40B C39B H39B 108.9 . . ?
C40B C39B C41B 113.8(9) . . ?
C41B C39B S38 103.1(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 . . ?
F44A B42 F43A 103.4(6) . . ?
F45A B42 F43A 117.5(8) . . ?
F45A B42 F44A 117.8(8) . . ?
F45A B42 F46A 114.4(8) . . ?
F46A B42 F43A 98.7(5) . . ?
F46A B42 F44A 102.3(6) . . ?
F43B B42 F44B 104.7(6) . . ?
F45B B42 F43B 103.1(7) . . ?
F45B B42 F44B 111.0(7) . . ?
F46B B42 F43B 112.4(6) . . ?
F46B B42 F44B 108.3(6) . . ?
F46B B42 F45B 116.7(7) . . ?
F43C B42 F44C 138.3(9) . . ?
F43C B42 F45C 105.3(7) . . ?
F43C B42 F46C 108.3(8) . . ?
F44C B42 F45C 96.4(6) . . ?
F44C B42 F46C 105.0(7) . . ?
F46C B42 F45C 94.2(6) . . ?
F48 B47 F49 111.9(5) . . ?
F48 B47 F50 108.7(3) . . ?
F48 B47 F51 108.2(4) . . ?
F49 B47 F50 109.4(4) . . ?
F51 B47 F49 109.0(4) . . ?
F51 B47 F50 109.5(5) . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N53A C52A H52A 109.5 . . ?
N53A C52A H52B 109.5 . . ?
N53A C52A H52C 109.5 . . ?
O54A N53A C52A 125.7(10) . . ?
O55A N53A C52A 116.2(9) . . ?
O55A N53A O54A 102.9(9) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N53B C52B H52D 109.5 . . ?
N53B C52B H52E 109.5 . . ?
N53B C52B H52F 109.5 . . ?
O54B N53B C52B 119.8(14) . . ?
O54B N53B O55B 124.5(14) . . ?
O55B N53B C52B 115.5(15) . . ?
H52G C52C H52H 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N53C C52C H52G 109.5 . . ?
N53C C52C H52H 109.5 . . ?
N53C C52C H52I 109.5 . . ?
O54C N53C C52C 113(2) . . ?
O54C N53C O55C 118(2) . . ?
O55C N53C C52C 112.3(19) . . ?

####################################################################### 
# 
# 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_no2160
_database_code_depnum_ccdc_archive 'CCDC 1976565'
_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 nitromethane solvate
;
_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
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                   19.8385(3)
_cell_length_b                   11.9496(2)
_cell_length_c                   16.1083(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.972(2)
_cell_angle_gamma                90.00
_cell_volume                     3748.86(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6919
_cell_measurement_temperature    160(2)
_cell_measurement_theta_min      4.30
_cell_measurement_theta_max      73.58
_exptl_absorpt_coefficient_mu    5.031
_exptl_absorpt_correction_T_min  0.359
_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    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16121
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.78
_diffrn_reflns_theta_min         4.34
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.964
_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                5652
_reflns_number_total             7295
_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         0.912
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7295
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.106
_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)+(0.0650P)²+3.3762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1455
_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 modelled successfuly without 
 restraints. One BF₄⁻ ion is also disordered, over two half-occupied 
 sites that share a common fully occupied B atom. The refined restraints 
 B---F = 1.39(2) and F...F = 2.27(2) Å were applied to that residue. Finally, 
 the nitromethane is also disordered, and modelled over two equally occupied 
 sites with the fixed restraints C---N = 1.45(2), N---O = 1.22(2), O...O = 
 2.09(2) and C...O = 2.32(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
 C52A-N53A = C52B-N53B
 1.45 with sigma of 0.02
 N53A-O54A = N53A-O55A = N53B-O54B = N53B-O55B
 1.22 with sigma of 0.02
 O54A-O55A = O54B-O55B
 2.09 with sigma of 0.02
 C52A-O54A = C52A-O55A = C52B-O54B = C52B-O55B
 2.3 with sigma of 0.02
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38119 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38119 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.255483 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.255483 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 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) C52A(0.5) H52A(0.5) H52B(0.5) H52C(0.5) N53A(0.5) O54A(0.5)
 O55A(0.5) C52B(0.5) H52D(0.5) H52E(0.5) H52F(0.5) N53B(0.5) O54B(0.5) O55B(0.5)
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), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F)
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 0.22360(2) 0.61604(4) 0.06578(3) 0.02204(14) Uani 1 1 d . . .
N2 N 0.12510(14) 0.6355(2) 0.03700(18) 0.0247(6) Uani 1 1 d . . .
C3 C 0.09729(17) 0.7122(3) -0.0197(2) 0.0264(7) Uani 1 1 d . . .
C4 C 0.02880(17) 0.7404(3) -0.0346(2) 0.0282(7) Uani 1 1 d . . .
H4 H 0.0105 0.7941 -0.0763 0.034 Uiso 1 1 calc R . .
C5 C -0.01264(17) 0.6869(3) 0.0143(2) 0.0295(8) Uani 1 1 d . . .
C6 C 0.01589(18) 0.6059(3) 0.0743(2) 0.0302(8) Uani 1 1 d . . .
H6 H -0.0115 0.5677 0.1075 0.036 Uiso 1 1 calc R . .
C7 C 0.08453(18) 0.5845(3) 0.0828(2) 0.0274(7) Uani 1 1 d . . .
N8 N 0.14805(15) 0.7611(2) -0.05768(19) 0.0280(6) Uani 1 1 d . . .
N9 N 0.21541(14) 0.7349(2) -0.0238(2) 0.0292(6) Uani 1 1 d . . .
C10 C 0.2529(2) 0.7973(3) -0.0651(3) 0.0379(9) Uani 1 1 d . . .
H10 H 0.3016 0.7973 -0.0553 0.045 Uiso 1 1 calc R . .
C11 C 0.2106(2) 0.8641(4) -0.1256(3) 0.0437(10) Uani 1 1 d . . .
H11 H 0.2252 0.9162 -0.1631 0.052 Uiso 1 1 calc R . .
C12 C 0.1448(2) 0.8393(3) -0.1200(2) 0.0372(9) Uani 1 1 d . . .
H12 H 0.1044 0.8704 -0.1530 0.045 Uiso 1 1 calc R . .
N13 N 0.12225(15) 0.5088(3) 0.14072(19) 0.0293(6) Uani 1 1 d . . .
N14 N 0.19157(15) 0.5040(3) 0.14250(19) 0.0294(6) Uani 1 1 d . . .
C15 C 0.2141(2) 0.4227(4) 0.1966(3) 0.0395(9) Uani 1 1 d . . .
H15 H 0.2607 0.3995 0.2110 0.047 Uiso 1 1 calc R . .
C16 C 0.1599(2) 0.3750(4) 0.2297(3) 0.0475(11) Uani 1 1 d . . .
H16 H 0.1629 0.3158 0.2696 0.057 Uiso 1 1 calc R . .
C17 C 0.1024(2) 0.4316(3) 0.1930(3) 0.0399(9) Uani 1 1 d . . .
H17 H 0.0571 0.4193 0.2021 0.048 Uiso 1 1 calc R . .
S18 S -0.10073(4) 0.70873(8) 0.00554(7) 0.0376(2) Uani 1 1 d . . .
C19 C -0.11749(18) 0.8440(3) -0.0460(3) 0.0354(8) Uani 1 1 d . . .
H19 H -0.0979 0.8450 -0.0988 0.042 Uiso 1 1 calc R . .
C20 C -0.0859(2) 0.9380(4) 0.0117(3) 0.0518(11) Uani 1 1 d . . .
H20A H -0.0951 1.0097 -0.0177 0.078 Uiso 1 1 calc R . .
H20B H -0.0362 0.9265 0.0275 0.078 Uiso 1 1 calc R . .
H20C H -0.1060 0.9385 0.0628 0.078 Uiso 1 1 calc R . .
C21 C -0.1952(2) 0.8553(4) -0.0692(3) 0.0534(12) Uani 1 1 d . . .
H21A H -0.2146 0.8549 -0.0176 0.080 Uiso 1 1 calc R . .
H21B H -0.2141 0.7925 -0.1054 0.080 Uiso 1 1 calc R . .
H21C H -0.2070 0.9258 -0.0996 0.080 Uiso 1 1 calc R . .
N22 N 0.32100(14) 0.5971(2) 0.10698(18) 0.0251(6) Uani 1 1 d . . .
C23 C 0.35633(17) 0.5190(3) 0.0744(2) 0.0279(7) Uani 1 1 d . . .
C24 C 0.42361(18) 0.4945(3) 0.1052(2) 0.0317(8) Uani 1 1 d . . .
H24 H 0.4473 0.4388 0.0799 0.038 Uiso 1 1 calc R . .
C25 C 0.45619(18) 0.5555(3) 0.1760(2) 0.0336(8) Uani 1 1 d . A .
C26 C 0.42073(18) 0.6386(3) 0.2110(2) 0.0330(8) Uani 1 1 d . . .
H26 H 0.4424 0.6821 0.2579 0.040 Uiso 1 1 calc R . .
C27 C 0.35275(17) 0.6545(3) 0.1742(2) 0.0274(7) Uani 1 1 d . . .
N28 N 0.31390(15) 0.4666(3) 0.00429(19) 0.0288(6) Uani 1 1 d . . .
N29 N 0.24625(14) 0.4996(3) -0.01333(18) 0.0286(6) Uani 1 1 d . . .
C30 C 0.2188(2) 0.4445(3) -0.0831(2) 0.0339(8) Uani 1 1 d . . .
H30 H 0.1722 0.4505 -0.1110 0.041 Uiso 1 1 calc R . .
C31 C 0.2677(2) 0.3767(3) -0.1097(3) 0.0412(9) Uani 1 1 d . . .
H31 H 0.2606 0.3287 -0.1576 0.049 Uiso 1 1 calc R . .
C32 C 0.3281(2) 0.3931(3) -0.0532(3) 0.0379(9) Uani 1 1 d . . .
H32 H 0.3712 0.3592 -0.0545 0.045 Uiso 1 1 calc R . .
N33 N 0.30756(16) 0.7308(3) 0.20063(19) 0.0306(6) Uani 1 1 d . . .
N34 N 0.24070(15) 0.7304(3) 0.15734(19) 0.0300(6) Uani 1 1 d . . .
C35 C 0.2093(2) 0.8110(3) 0.1914(3) 0.0396(9) Uani 1 1 d . . .
H35 H 0.1623 0.8305 0.1742 0.048 Uiso 1 1 calc R . .
C36 C 0.2552(3) 0.8635(4) 0.2564(3) 0.0481(11) Uani 1 1 d . . .
H36 H 0.2452 0.9240 0.2903 0.058 Uiso 1 1 calc R . .
C37 C 0.3164(2) 0.8118(3) 0.2616(3) 0.0427(10) Uani 1 1 d . . .
H37 H 0.3576 0.8285 0.3002 0.051 Uiso 1 1 calc R . .
S38 S 0.54112(5) 0.51601(11) 0.21656(7) 0.0505(3) Uani 1 1 d . . .
C39A C 0.5698(4) 0.5906(8) 0.3149(6) 0.0305(18) Uiso 0.50 1 d P A 1
H39A H 0.5309 0.5966 0.3462 0.037 Uiso 0.50 1 calc PR A 1
C40A C 0.5918(5) 0.7070(9) 0.2932(7) 0.053(2) Uiso 0.50 1 d P A 1
H40A H 0.5526 0.7459 0.2589 0.079 Uiso 0.50 1 calc PR A 1
H40B H 0.6290 0.7011 0.2613 0.079 Uiso 0.50 1 calc PR A 1
H40C H 0.6078 0.7492 0.3454 0.079 Uiso 0.50 1 calc PR A 1
C41A C 0.6285(5) 0.5260(9) 0.3683(6) 0.042(2) Uiso 0.50 1 d P A 1
H41A H 0.6126 0.4511 0.3802 0.063 Uiso 0.50 1 calc PR A 1
H41B H 0.6443 0.5658 0.4216 0.063 Uiso 0.50 1 calc PR A 1
H41C H 0.6664 0.5195 0.3374 0.063 Uiso 0.50 1 calc PR A 1
C39B C 0.5712(5) 0.6252(9) 0.2962(7) 0.043(2) Uiso 0.50 1 d P A 2
H39B H 0.5359 0.6363 0.3323 0.051 Uiso 0.50 1 calc PR A 2
C40B C 0.5840(6) 0.7337(11) 0.2568(8) 0.066(3) Uiso 0.50 1 d P A 2
H40D H 0.5406 0.7634 0.2251 0.100 Uiso 0.50 1 calc PR A 2
H40E H 0.6161 0.7224 0.2184 0.100 Uiso 0.50 1 calc PR A 2
H40F H 0.6036 0.7870 0.3011 0.100 Uiso 0.50 1 calc PR A 2
C41B C 0.6358(6) 0.5712(11) 0.3497(8) 0.066(3) Uiso 0.50 1 d P A 2
H41D H 0.6232 0.5004 0.3735 0.099 Uiso 0.50 1 calc PR A 2
H41E H 0.6555 0.6220 0.3957 0.099 Uiso 0.50 1 calc PR A 2
H41F H 0.6696 0.5569 0.3139 0.099 Uiso 0.50 1 calc PR A 2
B42 B 0.4492(2) 0.7704(4) 0.4731(3) 0.0409(11) Uani 1 1 d D . .
F43A F 0.5173(4) 0.7943(8) 0.4989(5) 0.092(3) Uiso 0.50 1 d PD B 1
F44A F 0.3987(3) 0.8491(5) 0.4481(4) 0.0440(17) Uiso 0.50 1 d PD B 1
F45A F 0.4236(4) 0.6933(7) 0.5212(5) 0.067(2) Uiso 0.50 1 d PD B 1
F46A F 0.4697(3) 0.7241(5) 0.4042(3) 0.0504(13) Uiso 0.50 1 d PD B 1
F43B F 0.5082(2) 0.8220(4) 0.5241(3) 0.0372(11) Uiso 0.50 1 d PD B 2
F44B F 0.4135(3) 0.8662(5) 0.4395(4) 0.0516(19) Uiso 0.50 1 d PD B 2
F45B F 0.4226(3) 0.7203(6) 0.5383(4) 0.0495(18) Uiso 0.50 1 d PD B 2
F46B F 0.4439(4) 0.6871(6) 0.4112(4) 0.0759(19) Uiso 0.50 1 d PD B 2
B47 B 0.0663(2) 1.0020(5) 0.2302(3) 0.0473(13) Uani 1 1 d . . .
F48 F 0.12744(15) 1.0577(4) 0.2361(2) 0.0879(12) Uani 1 1 d . . .
F49 F 0.01081(15) 1.0722(3) 0.2076(2) 0.0695(9) Uani 1 1 d . . .
F50 F 0.06438(13) 0.9533(2) 0.30842(16) 0.0514(6) Uani 1 1 d . . .
F51 F 0.06263(17) 0.9197(4) 0.1698(2) 0.0920(13) Uani 1 1 d . . .
C52A C 0.5629(5) 0.5643(12) 0.5857(9) 0.068(3) Uiso 0.50 1 d PD C 1
H52A H 0.5405 0.4955 0.5996 0.102 Uiso 0.50 1 calc PR C 1
H52B H 0.5517 0.5772 0.5246 0.102 Uiso 0.50 1 calc PR C 1
H52C H 0.5468 0.6277 0.6153 0.102 Uiso 0.50 1 calc PR C 1
N53A N 0.6405(5) 0.5526(9) 0.6134(7) 0.055(3) Uiso 0.50 1 d PD C 1
O54A O 0.6572(4) 0.4847(7) 0.6706(5) 0.069(2) Uiso 0.50 1 d PD C 1
O55A O 0.6757(5) 0.6314(9) 0.6102(7) 0.092(3) Uiso 0.50 1 d PD C 1
C52B C 0.5718(5) 0.5590(11) 0.5565(7) 0.061(3) Uiso 0.50 1 d PD D 2
H52D H 0.5824 0.5852 0.5028 0.092 Uiso 0.50 1 calc PR D 2
H52E H 0.5320 0.5999 0.5687 0.092 Uiso 0.50 1 calc PR D 2
H52F H 0.5614 0.4787 0.5526 0.092 Uiso 0.50 1 calc PR D 2
N53B N 0.6318(4) 0.5788(9) 0.6254(6) 0.045(2) Uiso 0.50 1 d PD D 2
O54B O 0.6345(5) 0.5592(9) 0.6947(6) 0.097(3) Uiso 0.50 1 d PD D 2
O55B O 0.6851(4) 0.5990(8) 0.5888(6) 0.070(3) Uiso 0.50 1 d PD D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.935(3) . ?
Fe1 N9 2.009(3) . ?
Fe1 N14 2.006(3) . ?
Fe1 N22 1.933(3) . ?
Fe1 N29 1.995(3) . ?
Fe1 N34 1.992(3) . ?
N2 C3 1.337(4) . ?
N2 C7 1.338(5) . ?
C3 C4 1.376(5) . ?
C3 N8 1.401(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(5) . ?
C5 C6 1.408(5) . ?
C5 S18 1.746(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(5) . ?
C7 N13 1.408(4) . ?
N8 N9 1.380(4) . ?
N8 C12 1.364(5) . ?
N9 C10 1.319(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.358(6) . ?
C12 H12 0.9500 . ?
N13 N14 1.371(4) . ?
N13 C17 1.357(5) . ?
N14 C15 1.325(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.360(6) . ?
C17 H17 0.9500 . ?
S18 C19 1.819(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.515(6) . ?
C19 C21 1.522(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 1.332(5) . ?
N22 C27 1.334(4) . ?
C23 C24 1.364(5) . ?
C23 N28 1.420(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(5) . ?
C25 C26 1.397(6) . ?
C25 S38 1.752(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(5) . ?
C27 N33 1.401(5) . ?
N28 N29 1.376(4) . ?
N28 C32 1.345(5) . ?
N29 C30 1.327(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(6) . ?
C32 H32 0.9500 . ?
N33 N34 1.376(4) . ?
N33 C37 1.366(5) . ?
N34 C35 1.321(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.350(7) . ?
C37 H37 0.9500 . ?
S38 C39A 1.812(8) . ?
S38 C39B 1.847(10) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.519(13) . ?
C39A C41A 1.519(13) . ?
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(16) . ?
C39B C41B 1.543(15) . ?
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 1.366(8) . ?
B42 F44A 1.377(7) . ?
B42 F45A 1.364(8) . ?
B42 F46A 1.369(7) . ?
B42 F43B 1.435(6) . ?
B42 F44B 1.399(8) . ?
B42 F45B 1.397(7) . ?
B42 F46B 1.398(8) . ?
B47 F48 1.372(6) . ?
B47 F49 1.377(6) . ?
B47 F50 1.395(6) . ?
B47 F51 1.376(7) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A N53A 1.525(12) . ?
N53A O54A 1.224(11) . ?
N53A O55A 1.180(11) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B N53B 1.483(11) . ?
N53B O54B 1.131(10) . ?
N53B O55B 1.328(11) . ?

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 78.63(12) . . ?
N2 Fe1 N14 78.70(12) . . ?
N2 Fe1 N29 105.72(12) . . ?
N2 Fe1 N34 96.71(12) . . ?
N14 Fe1 N9 157.32(12) . . ?
N22 Fe1 N2 173.91(12) . . ?
N22 Fe1 N9 105.57(12) . . ?
N22 Fe1 N14 97.08(12) . . ?
N22 Fe1 N29 78.79(12) . . ?
N22 Fe1 N34 78.93(12) . . ?
N29 Fe1 N9 91.81(12) . . ?
N29 Fe1 N14 93.70(12) . . ?
N34 Fe1 N9 91.47(13) . . ?
N34 Fe1 N14 91.78(13) . . ?
N34 Fe1 N29 157.54(12) . . ?
C3 N2 Fe1 120.9(2) . . ?
C3 N2 C7 118.4(3) . . ?
C7 N2 Fe1 120.0(2) . . ?
N2 C3 C4 123.5(3) . . ?
N2 C3 N8 110.3(3) . . ?
C4 C3 N8 126.2(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.2(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 S18 125.0(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 123.5(3) . . ?
N2 C7 N13 111.0(3) . . ?
C6 C7 N13 125.5(3) . . ?
N9 N8 C3 117.1(3) . . ?
C12 N8 C3 132.0(3) . . ?
C12 N8 N9 110.7(3) . . ?
N8 N9 Fe1 112.6(2) . . ?
C10 N9 Fe1 141.8(3) . . ?
C10 N9 N8 105.6(3) . . ?
N9 C10 H10 124.7 . . ?
N9 C10 C11 110.6(3) . . ?
C11 C10 H10 124.7 . . ?
C10 C11 H11 126.8 . . ?
C12 C11 C10 106.5(3) . . ?
C12 C11 H11 126.8 . . ?
N8 C12 H12 126.7 . . ?
C11 C12 N8 106.7(3) . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 116.4(3) . . ?
C17 N13 C7 131.9(3) . . ?
C17 N13 N14 111.5(3) . . ?
N13 N14 Fe1 113.1(2) . . ?
C15 N14 Fe1 142.0(3) . . ?
C15 N14 N13 104.9(3) . . ?
N14 C15 H15 124.5 . . ?
N14 C15 C16 111.0(4) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.8(4) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 106.8(4) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.22(17) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 111.1(3) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 111.5(4) . . ?
C21 C19 S18 106.2(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) . . ?
C23 N22 C27 118.5(3) . . ?
C27 N22 Fe1 120.3(2) . . ?
N22 C23 C24 124.0(3) . . ?
N22 C23 N28 110.2(3) . . ?
C24 C23 N28 125.8(3) . . ?
C23 C24 H24 121.6 . . ?
C23 C24 C25 116.8(3) . . ?
C25 C24 H24 121.6 . . ?
C24 C25 S38 115.1(3) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 S38 124.3(3) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.8(3) . . ?
C27 C26 H26 121.6 . . ?
N22 C27 C26 123.4(3) . . ?
N22 C27 N33 110.6(3) . . ?
C26 C27 N33 126.1(3) . . ?
N29 N28 C23 116.4(3) . . ?
C32 N28 C23 131.8(3) . . ?
C32 N28 N29 111.7(3) . . ?
N28 N29 Fe1 113.5(2) . . ?
C30 N29 Fe1 141.3(3) . . ?
C30 N29 N28 105.1(3) . . ?
N29 C30 H30 124.7 . . ?
N29 C30 C31 110.6(3) . . ?
C31 C30 H30 124.7 . . ?
C30 C31 H31 126.7 . . ?
C32 C31 C30 106.5(4) . . ?
C32 C31 H31 126.7 . . ?
N28 C32 C31 106.2(4) . . ?
N28 C32 H32 126.9 . . ?
C31 C32 H32 126.9 . . ?
N34 N33 C27 117.1(3) . . ?
C37 N33 C27 132.7(3) . . ?
C37 N33 N34 110.2(3) . . ?
N33 N34 Fe1 112.9(2) . . ?
C35 N34 Fe1 141.3(3) . . ?
C35 N34 N33 105.8(3) . . ?
N34 C35 H35 124.8 . . ?
N34 C35 C36 110.3(4) . . ?
C36 C35 H35 124.8 . . ?
C35 C36 H36 126.5 . . ?
C37 C36 C35 106.9(4) . . ?
C37 C36 H36 126.5 . . ?
N33 C37 H37 126.6 . . ?
C36 C37 N33 106.8(4) . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39A 108.2(3) . . ?
C25 S38 C39B 103.2(3) . . ?
S38 C39A H39A 109.4 . . ?
C40A C39A S38 107.7(7) . . ?
C40A C39A H39A 109.4 . . ?
C40A C39A C41A 111.9(8) . . ?
C41A C39A S38 108.9(6) . . ?
C41A C39A H39A 109.4 . . ?
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 109.1 . . ?
C40B C39B S38 112.3(8) . . ?
C40B C39B H39B 109.1 . . ?
C40B C39B C41B 114.4(10) . . ?
C41B C39B S38 102.5(7) . . ?
C41B C39B H39B 109.1 . . ?
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 F44A 124.6(6) . . ?
F43A B42 F46A 84.4(5) . . ?
F45A B42 F43A 115.0(6) . . ?
F45A B42 F44A 107.4(5) . . ?
F45A B42 F46A 112.9(5) . . ?
F46A B42 F44A 110.5(5) . . ?
F44B B42 F43B 99.6(5) . . ?
F45B B42 F43B 97.9(4) . . ?
F45B B42 F44B 113.9(5) . . ?
F45B B42 F46B 104.1(5) . . ?
F46B B42 F43B 131.1(5) . . ?
F46B B42 F44B 110.0(5) . . ?
F48 B47 F49 112.0(5) . . ?
F48 B47 F50 108.4(4) . . ?
F48 B47 F51 108.9(4) . . ?
F49 B47 F50 109.6(4) . . ?
F51 B47 F49 108.5(4) . . ?
F51 B47 F50 109.5(5) . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N53A C52A H52A 109.5 . . ?
N53A C52A H52B 109.5 . . ?
N53A C52A H52C 109.5 . . ?
O54A N53A C52A 113.3(9) . . ?
O55A N53A C52A 119.1(11) . . ?
O55A N53A O54A 119.0(10) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N53B C52B H52D 109.5 . . ?
N53B C52B H52E 109.5 . . ?
N53B C52B H52F 109.5 . . ?
O54B N53B C52B 125.9(10) . . ?
O54B N53B O55B 125.6(10) . . ?
O55B N53B C52B 106.9(8) . . ?

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

data_no2230
_database_code_depnum_ccdc_archive 'CCDC 1976572'
_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 nitromethane solvate
;
_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
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                   20.2322(4)
_cell_length_b                   11.9984(3)
_cell_length_c                   16.1007(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.199(3)
_cell_angle_gamma                90.00
_cell_volume                     3834.09(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6150
_cell_measurement_temperature    230(2)
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      73.48
_exptl_absorpt_coefficient_mu    4.919
_exptl_absorpt_correction_T_min  0.313
_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    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16490
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.83
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.960
_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                5118
_reflns_number_total             7439
_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         0.634
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7439
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.094
_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+1.7800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1717
_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 modelled successfuly without 
 restraints. Both BF₄⁻ ions are also disordered, one over two half-occupied 
 sites and the other over three equally occupied orientations that share 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 
 nitromethane molecule is also disordered and was refined with three sites with 
 occupancies of 0.50, 0.25 and 0.25. These were modelled with the fixed 
 restraints C---N = 1.45(2), N---O = 1.22(2), O...O = 2.09(2) and 
 C...O = 2.32(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
 C52A-N53A = C52B-N53B = C52C-N53C
 1.45 with sigma of 0.02
 N53A-O54A = N53A-O55A = N53B-O54B = N53B-O55B = N53C-O54C = N53C-O55C
 1.22 with sigma of 0.02
 O54A-O55A = O54B-O55B = O54C-O55C
 2.09 with sigma of 0.02
 C52A-O54A = C52A-O55A = C52B-O54B = C52B-O55B = C52C-O54C = C52C-O55C
 2.3 with sigma of 0.02
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38619 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38619 with sigma of 0.02
 B42-F43C = B42-F44C = B42-F45C = B42-F46C
 1.38619 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.263648 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.263648 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.263648 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38619 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38619 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.263648 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.263648 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: 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(0.34) F44A(0.34) F45A(0.34) F46A(0.34) F43B(0.33) F44B(0.33) F45B(0.33)
 F46B(0.33) F43C(0.33) F44C(0.33) F45C(0.33) F46C(0.33) 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(0.5) H52A(0.5) H52B(0.5) H52C(0.5) N53A(0.5) O54A(0.5)
 O55A(0.5) C52B(0.25) H52D(0.25) H52E(0.25) H52F(0.25) N53B(0.25) O54B(0.25)
 O55B(0.25) C52C(0.25) H52G(0.25) H52H(0.25) H52I(0.25) N53C(0.25) O54C(0.25)
 O55C(0.25)
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), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F), C52C(H52G,H52H,H52I)
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 0.22221(3) 0.60755(5) 0.06071(4) 0.03591(18) Uani 1 1 d . . .
N2 N 0.11613(15) 0.6307(3) 0.0355(2) 0.0346(7) Uani 1 1 d . . .
C3 C 0.08777(17) 0.7078(3) -0.0199(2) 0.0343(8) Uani 1 1 d . . .
C4 C 0.02055(18) 0.7380(4) -0.0314(3) 0.0394(9) Uani 1 1 d . . .
H4 H 0.0018 0.7909 -0.0724 0.047 Uiso 1 1 calc R . .
C5 C -0.01786(18) 0.6867(4) 0.0201(3) 0.0403(9) Uani 1 1 d . . .
C6 C 0.0109(2) 0.6059(4) 0.0788(3) 0.0417(9) Uani 1 1 d . . .
H6 H -0.0145 0.5699 0.1139 0.050 Uiso 1 1 calc R . .
C7 C 0.07747(19) 0.5817(3) 0.0830(3) 0.0375(9) Uani 1 1 d . . .
N8 N 0.13346(15) 0.7564(3) -0.0645(2) 0.0359(7) Uani 1 1 d . . .
N9 N 0.20063(15) 0.7333(3) -0.0374(2) 0.0406(8) Uani 1 1 d . . .
C10 C 0.2317(2) 0.7952(4) -0.0855(3) 0.0507(11) Uani 1 1 d . . .
H10 H 0.2787 0.7974 -0.0812 0.061 Uiso 1 1 calc R . .
C11 C 0.1859(2) 0.8575(4) -0.1439(3) 0.0546(12) Uani 1 1 d . . .
H11 H 0.1959 0.9074 -0.1847 0.065 Uiso 1 1 calc R . .
C12 C 0.1244(2) 0.8310(4) -0.1293(3) 0.0465(10) Uani 1 1 d . . .
H12 H 0.0829 0.8588 -0.1586 0.056 Uiso 1 1 calc R . .
N13 N 0.11277(16) 0.5024(3) 0.1397(2) 0.0409(8) Uani 1 1 d . . .
N14 N 0.18060(16) 0.4912(3) 0.1429(2) 0.0416(8) Uani 1 1 d . . .
C15 C 0.1983(2) 0.4084(4) 0.1968(3) 0.0526(12) Uani 1 1 d . . .
H15 H 0.2426 0.3814 0.2122 0.063 Uiso 1 1 calc R . .
C16 C 0.1440(3) 0.3655(4) 0.2281(3) 0.0600(13) Uani 1 1 d . . .
H16 H 0.1445 0.3067 0.2668 0.072 Uiso 1 1 calc R . .
C17 C 0.0900(2) 0.4277(4) 0.1904(3) 0.0529(11) Uani 1 1 d . . .
H17 H 0.0453 0.4201 0.1982 0.063 Uiso 1 1 calc R . .
S18 S -0.10353(5) 0.71193(11) 0.01603(8) 0.0536(3) Uani 1 1 d . . .
C19 C -0.1210(2) 0.8438(4) -0.0401(3) 0.0514(11) Uani 1 1 d . . .
H19 H -0.1047 0.8400 -0.0941 0.062 Uiso 1 1 calc R . .
C20 C -0.0871(3) 0.9398(5) 0.0119(4) 0.0723(16) Uani 1 1 d . . .
H20A H -0.0971 1.0086 -0.0197 0.108 Uiso 1 1 calc R . .
H20B H -0.0388 0.9278 0.0244 0.108 Uiso 1 1 calc R . .
H20C H -0.1037 0.9447 0.0644 0.108 Uiso 1 1 calc R . .
C21 C -0.1976(3) 0.8553(6) -0.0589(4) 0.0810(19) Uani 1 1 d . . .
H21A H -0.2136 0.8624 -0.0061 0.122 Uiso 1 1 calc R . .
H21B H -0.2176 0.7899 -0.0891 0.122 Uiso 1 1 calc R . .
H21C H -0.2103 0.9211 -0.0934 0.122 Uiso 1 1 calc R . .
N22 N 0.32639(14) 0.5859(3) 0.1097(2) 0.0340(7) Uani 1 1 d . . .
C23 C 0.36172(18) 0.5091(3) 0.0773(3) 0.0351(8) Uani 1 1 d . . .
C24 C 0.42777(19) 0.4851(4) 0.1099(3) 0.0415(9) Uani 1 1 d . . .
H24 H 0.4512 0.4304 0.0854 0.050 Uiso 1 1 calc R . .
C25 C 0.45906(19) 0.5456(4) 0.1813(3) 0.0435(10) Uani 1 1 d . A .
C26 C 0.42364(19) 0.6281(4) 0.2145(3) 0.0428(10) Uani 1 1 d . . .
H26 H 0.4441 0.6714 0.2611 0.051 Uiso 1 1 calc R . .
C27 C 0.35712(18) 0.6437(3) 0.1762(3) 0.0355(9) Uani 1 1 d . . .
N28 N 0.32375(15) 0.4557(3) 0.0060(2) 0.0372(7) Uani 1 1 d . . .
N29 N 0.25729(14) 0.4828(3) -0.0183(2) 0.0386(8) Uani 1 1 d . . .
C30 C 0.2358(2) 0.4247(4) -0.0875(3) 0.0439(10) Uani 1 1 d . . .
H30 H 0.1913 0.4265 -0.1184 0.053 Uiso 1 1 calc R . .
C31 C 0.2868(2) 0.3603(4) -0.1094(3) 0.0539(12) Uani 1 1 d . . .
H31 H 0.2837 0.3120 -0.1560 0.065 Uiso 1 1 calc R . .
C32 C 0.3427(2) 0.3823(4) -0.0487(3) 0.0501(11) Uani 1 1 d . . .
H32 H 0.3859 0.3521 -0.0456 0.060 Uiso 1 1 calc R . .
N33 N 0.31491(15) 0.7241(3) 0.2026(2) 0.0379(7) Uani 1 1 d . . .
N34 N 0.24986(16) 0.7314(3) 0.1591(2) 0.0417(8) Uani 1 1 d . . .
C35 C 0.2237(2) 0.8164(4) 0.1944(3) 0.0509(11) Uani 1 1 d . . .
H35 H 0.1792 0.8421 0.1776 0.061 Uiso 1 1 calc R . .
C36 C 0.2710(3) 0.8623(4) 0.2597(3) 0.0552(12) Uani 1 1 d . . .
H36 H 0.2645 0.9229 0.2943 0.066 Uiso 1 1 calc R . .
C37 C 0.3282(2) 0.8025(4) 0.2636(3) 0.0485(11) Uani 1 1 d . . .
H37 H 0.3692 0.8135 0.3015 0.058 Uiso 1 1 calc R . .
S38 S 0.54208(6) 0.50730(13) 0.22299(9) 0.0684(4) Uani 1 1 d . . .
C39A C 0.5692(5) 0.5799(9) 0.3206(6) 0.043(2) Uiso 0.50 1 d P A 1
H39A H 0.5318 0.5851 0.3519 0.052 Uiso 0.50 1 calc PR A 1
C40A C 0.5903(7) 0.6964(12) 0.2975(9) 0.072(3) Uiso 0.50 1 d P A 1
H40A H 0.5508 0.7379 0.2705 0.107 Uiso 0.50 1 calc PR A 1
H40B H 0.6214 0.6903 0.2588 0.107 Uiso 0.50 1 calc PR A 1
H40C H 0.6121 0.7350 0.3484 0.107 Uiso 0.50 1 calc PR A 1
C41A C 0.6278(5) 0.5200(10) 0.3729(7) 0.052(2) Uiso 0.50 1 d P A 1
H41A H 0.6141 0.4455 0.3857 0.078 Uiso 0.50 1 calc PR A 1
H41B H 0.6431 0.5605 0.4253 0.078 Uiso 0.50 1 calc PR A 1
H41C H 0.6642 0.5154 0.3418 0.078 Uiso 0.50 1 calc PR A 1
C39B C 0.5712(5) 0.6179(10) 0.3042(7) 0.046(2) Uiso 0.50 1 d P A 2
H39B H 0.5374 0.6277 0.3406 0.055 Uiso 0.50 1 calc PR A 2
C40B C 0.5827(7) 0.7250(13) 0.2648(10) 0.080(4) Uiso 0.50 1 d P A 2
H40D H 0.5420 0.7474 0.2261 0.121 Uiso 0.50 1 calc PR A 2
H40E H 0.6191 0.7169 0.2340 0.121 Uiso 0.50 1 calc PR A 2
H40F H 0.5946 0.7812 0.3085 0.121 Uiso 0.50 1 calc PR A 2
C41B C 0.6351(7) 0.5678(12) 0.3557(9) 0.078(4) Uiso 0.50 1 d P A 2
H41D H 0.6251 0.4955 0.3771 0.117 Uiso 0.50 1 calc PR A 2
H41E H 0.6528 0.6167 0.4028 0.117 Uiso 0.50 1 calc PR A 2
H41F H 0.6683 0.5593 0.3201 0.117 Uiso 0.50 1 calc PR A 2
B42 B 0.4456(3) 0.7646(5) 0.4773(4) 0.0583(15) Uani 1 1 d D . .
F43A F 0.5006(4) 0.8264(7) 0.5232(6) 0.043(2) Uiso 0.34 1 d PD B 1
F44A F 0.4139(5) 0.8690(8) 0.4408(6) 0.074(4) Uiso 0.34 1 d PD B 1
F45A F 0.4063(6) 0.7116(10) 0.5190(8) 0.088(4) Uiso 0.34 1 d PD B 1
F46A F 0.4646(5) 0.7068(9) 0.4147(6) 0.057(2) Uiso 0.34 1 d PD B 1
F43B F 0.5088(6) 0.7884(14) 0.4928(10) 0.136(6) Uiso 0.33 1 d PD B 2
F44B F 0.3946(5) 0.8421(9) 0.4518(6) 0.042(2) Uiso 0.33 1 d PD B 2
F45B F 0.4318(6) 0.6979(9) 0.5481(6) 0.071(3) Uiso 0.33 1 d PD B 2
F46B F 0.4339(7) 0.6766(10) 0.4138(7) 0.103(4) Uiso 0.33 1 d PD B 2
F43C F 0.4717(5) 0.7510(10) 0.4042(6) 0.070(3) Uiso 0.33 1 d PD B 3
F44C F 0.4335(9) 0.6560(12) 0.5105(11) 0.147(7) Uiso 0.33 1 d PD B 3
F45C F 0.3867(5) 0.8125(11) 0.4684(8) 0.081(5) Uiso 0.33 1 d PD B 3
F46C F 0.4989(5) 0.7971(10) 0.5430(6) 0.063(3) Uiso 0.33 1 d PD B 3
B47A B 0.0790(5) 1.0101(10) 0.2308(7) 0.040(3) Uiso 0.50 1 d PD C 1
F48A F 0.1372(3) 1.0664(7) 0.2395(5) 0.072(2) Uiso 0.50 1 d PD C 1
F49A F 0.0297(4) 1.0893(7) 0.2121(5) 0.077(2) Uiso 0.50 1 d PD C 1
F50A F 0.0693(4) 0.9421(7) 0.3023(5) 0.069(2) Uiso 0.50 1 d PD C 1
F51A F 0.0742(4) 0.9310(7) 0.1644(5) 0.079(2) Uiso 0.50 1 d PD C 1
B47B B 0.0739(6) 0.9836(11) 0.2299(8) 0.053(4) Uiso 0.50 1 d PD D 2
F48B F 0.1381(3) 1.0286(6) 0.2240(4) 0.0579(18) Uiso 0.50 1 d PD D 2
F49B F 0.0191(3) 1.0538(7) 0.2003(5) 0.067(2) Uiso 0.50 1 d PD D 2
F50B F 0.0803(4) 0.9702(6) 0.3161(4) 0.057(2) Uiso 0.50 1 d PD D 2
F51B F 0.0651(4) 0.8920(6) 0.1810(5) 0.078(2) Uiso 0.50 1 d PD D 2
C52A C 0.5780(6) 0.5576(15) 0.5709(10) 0.080(5) Uiso 0.50 1 d PD E 1
H52A H 0.5469 0.5244 0.6026 0.121 Uiso 0.50 1 calc PR E 1
H52B H 0.5766 0.5163 0.5187 0.121 Uiso 0.50 1 calc PR E 1
H52C H 0.5652 0.6344 0.5576 0.121 Uiso 0.50 1 calc PR E 1
N53A N 0.6444(5) 0.5541(9) 0.6202(7) 0.055(3) Uiso 0.50 1 d PD E 1
O54A O 0.6672(6) 0.4786(10) 0.6699(8) 0.122(4) Uiso 0.50 1 d PD E 1
O55A O 0.6900(7) 0.5755(14) 0.5819(9) 0.124(5) Uiso 0.50 1 d PD E 1
C52B C 0.5659(9) 0.553(3) 0.5959(17) 0.065(7) Uiso 0.25 1 d PD F 2
H52D H 0.5653 0.5207 0.5406 0.098 Uiso 0.25 1 calc PR F 2
H52E H 0.5451 0.6265 0.5890 0.098 Uiso 0.25 1 calc PR F 2
H52F H 0.5410 0.5060 0.6278 0.098 Uiso 0.25 1 calc PR F 2
N53B N 0.6353(8) 0.5639(17) 0.6413(11) 0.042(5) Uiso 0.25 1 d PD F 2
O54B O 0.6470(8) 0.6129(16) 0.7050(9) 0.068(4) Uiso 0.25 1 d PD F 2
O55B O 0.6783(11) 0.519(2) 0.6092(16) 0.128(9) Uiso 0.25 1 d PD F 2
C52C C 0.5692(12) 0.593(3) 0.5895(19) 0.089(11) Uiso 0.25 1 d PD G 3
H52G H 0.5600 0.6527 0.5486 0.134 Uiso 0.25 1 calc PR G 3
H52H H 0.5354 0.5927 0.6249 0.134 Uiso 0.25 1 calc PR G 3
H52I H 0.5678 0.5219 0.5600 0.134 Uiso 0.25 1 calc PR G 3
N53C N 0.6375(13) 0.609(3) 0.6437(17) 0.19(2) Uiso 0.25 1 d PD G 3
O54C O 0.6475(8) 0.5550(16) 0.7068(10) 0.067(4) Uiso 0.25 1 d PD G 3
O55C O 0.6820(11) 0.610(2) 0.6026(14) 0.101(8) Uiso 0.25 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 2.124(3) . ?
Fe1 N9 2.167(4) . ?
Fe1 N14 2.201(4) . ?
Fe1 N22 2.118(3) . ?
Fe1 N29 2.171(3) . ?
Fe1 N34 2.165(4) . ?
N2 C3 1.335(5) . ?
N2 C7 1.331(5) . ?
C3 C4 1.385(5) . ?
C3 N8 1.404(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.386(6) . ?
C5 C6 1.399(6) . ?
C5 S18 1.748(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.366(5) . ?
C7 N13 1.413(5) . ?
N8 N9 1.373(4) . ?
N8 C12 1.360(5) . ?
N9 C10 1.318(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.401(6) . ?
C11 H11 0.9400 . ?
C11 C12 1.348(6) . ?
C12 H12 0.9400 . ?
N13 N14 1.370(4) . ?
N13 C17 1.353(6) . ?
N14 C15 1.321(6) . ?
C15 H15 0.9400 . ?
C15 C16 1.393(7) . ?
C16 H16 0.9400 . ?
C16 C17 1.365(7) . ?
C17 H17 0.9400 . ?
S18 C19 1.822(5) . ?
C19 H19 0.9900 . ?
C19 C20 1.508(7) . ?
C19 C21 1.527(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 1.326(5) . ?
C23 C24 1.368(5) . ?
C23 N28 1.406(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.403(6) . ?
C25 C26 1.389(6) . ?
C25 S38 1.745(4) . ?
C26 H26 0.9400 . ?
C26 C27 1.380(5) . ?
C27 N33 1.408(5) . ?
N28 N29 1.365(4) . ?
N28 C32 1.353(5) . ?
N29 C30 1.315(5) . ?
C30 H30 0.9400 . ?
C30 C31 1.389(7) . ?
C31 H31 0.9400 . ?
C31 C32 1.369(6) . ?
C32 H32 0.9400 . ?
N33 N34 1.368(4) . ?
N33 C37 1.348(5) . ?
N34 C35 1.327(5) . ?
C35 H35 0.9400 . ?
C35 C36 1.390(7) . ?
C36 H36 0.9400 . ?
C36 C37 1.352(7) . ?
C37 H37 0.9400 . ?
S38 C39A 1.787(10) . ?
S38 C39B 1.876(11) . ?
C39A H39A 0.9900 . ?
C39A C40A 1.529(17) . ?
C39A C41A 1.498(15) . ?
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 1.471(19) . ?
C39B C41B 1.519(17) . ?
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 1.421(9) . ?
B42 F44A 1.477(10) . ?
B42 F45A 1.301(10) . ?
B42 F46A 1.340(9) . ?
B42 F43B 1.288(11) . ?
B42 F44B 1.390(9) . ?
B42 F45B 1.462(10) . ?
B42 F46B 1.456(11) . ?
B42 F43C 1.389(10) . ?
B42 F44C 1.446(12) . ?
B42 F45C 1.304(10) . ?
B42 F46C 1.412(10) . ?
B47A F48A 1.341(12) . ?
B47A F49A 1.368(12) . ?
B47A F50A 1.454(12) . ?
B47A F51A 1.419(12) . ?
B47B F48B 1.426(13) . ?
B47B F49B 1.399(13) . ?
B47B F50B 1.378(13) . ?
B47B F51B 1.343(13) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
C52A H52C 0.9700 . ?
C52A N53A 1.423(12) . ?
N53A O54A 1.238(12) . ?
N53A O55A 1.230(14) . ?
C52B H52D 0.9700 . ?
C52B H52E 0.9700 . ?
C52B H52F 0.9700 . ?
C52B N53B 1.458(15) . ?
N53B O54B 1.166(15) . ?
N53B O55B 1.218(16) . ?
C52C H52G 0.9700 . ?
C52C H52H 0.9700 . ?
C52C H52I 0.9700 . ?
C52C N53C 1.50(2) . ?
N53C O54C 1.187(19) . ?
N53C O55C 1.217(19) . ?

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 73.55(12) . . ?
N2 Fe1 N14 72.97(12) . . ?
N2 Fe1 N29 114.30(12) . . ?
N2 Fe1 N34 99.09(13) . . ?
N9 Fe1 N14 146.50(12) . . ?
N9 Fe1 N29 95.50(13) . . ?
N22 Fe1 N2 169.38(13) . . ?
N22 Fe1 N9 113.69(12) . . ?
N22 Fe1 N14 99.65(12) . . ?
N22 Fe1 N29 73.64(12) . . ?
N22 Fe1 N34 73.43(12) . . ?
N29 Fe1 N14 96.98(13) . . ?
N34 Fe1 N9 92.44(14) . . ?
N34 Fe1 N14 93.99(14) . . ?
N34 Fe1 N29 146.58(12) . . ?
C3 N2 Fe1 120.4(2) . . ?
C7 N2 Fe1 121.2(3) . . ?
C7 N2 C3 117.7(3) . . ?
N2 C3 C4 123.7(4) . . ?
N2 C3 N8 113.0(3) . . ?
C4 C3 N8 123.3(4) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.0(4) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 S18 124.6(3) . . ?
C6 C5 S18 115.1(3) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.3(4) . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C6 124.1(4) . . ?
N2 C7 N13 112.9(3) . . ?
C6 C7 N13 123.0(4) . . ?
N9 N8 C3 117.6(3) . . ?
C12 N8 C3 131.5(3) . . ?
C12 N8 N9 110.8(3) . . ?
N8 N9 Fe1 114.8(2) . . ?
C10 N9 Fe1 140.3(3) . . ?
C10 N9 N8 104.8(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 126.3 . . ?
C11 C12 N8 107.3(4) . . ?
C11 C12 H12 126.3 . . ?
N14 N13 C7 117.9(3) . . ?
C17 N13 C7 130.4(4) . . ?
C17 N13 N14 111.6(3) . . ?
N13 N14 Fe1 114.3(2) . . ?
C15 N14 Fe1 141.7(3) . . ?
C15 N14 N13 103.9(4) . . ?
N14 C15 H15 123.7 . . ?
N14 C15 C16 112.5(4) . . ?
C16 C15 H15 123.7 . . ?
C15 C16 H16 127.5 . . ?
C17 C16 C15 104.9(4) . . ?
C17 C16 H16 127.5 . . ?
N13 C17 C16 107.0(4) . . ?
N13 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C5 S18 C19 105.3(2) . . ?
S18 C19 H19 109.2 . . ?
C20 C19 S18 111.4(4) . . ?
C20 C19 H19 109.2 . . ?
C20 C19 C21 112.1(5) . . ?
C21 C19 S18 105.6(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 120.7(3) . . ?
C27 N22 Fe1 120.9(2) . . ?
C27 N22 C23 118.3(3) . . ?
N22 C23 C24 123.6(4) . . ?
N22 C23 N28 112.6(3) . . ?
C24 C23 N28 123.7(4) . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.2(4) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 S38 115.2(3) . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 S38 124.7(3) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.2(4) . . ?
C27 C26 H26 121.4 . . ?
N22 C27 C26 123.6(4) . . ?
N22 C27 N33 112.7(3) . . ?
C26 C27 N33 123.7(4) . . ?
N29 N28 C23 118.5(3) . . ?
C32 N28 C23 130.5(3) . . ?
C32 N28 N29 110.8(3) . . ?
N28 N29 Fe1 114.4(2) . . ?
C30 N29 Fe1 140.3(3) . . ?
C30 N29 N28 105.2(3) . . ?
N29 C30 H30 124.1 . . ?
N29 C30 C31 111.7(4) . . ?
C31 C30 H30 124.1 . . ?
C30 C31 H31 127.4 . . ?
C32 C31 C30 105.2(4) . . ?
C32 C31 H31 127.4 . . ?
N28 C32 C31 107.0(4) . . ?
N28 C32 H32 126.5 . . ?
C31 C32 H32 126.5 . . ?
N34 N33 C27 118.0(3) . . ?
C37 N33 C27 130.6(3) . . ?
C37 N33 N34 111.3(3) . . ?
N33 N34 Fe1 114.6(2) . . ?
C35 N34 Fe1 140.6(3) . . ?
C35 N34 N33 104.7(3) . . ?
N34 C35 H35 124.6 . . ?
N34 C35 C36 110.7(4) . . ?
C36 C35 H35 124.6 . . ?
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 C39A 108.6(4) . . ?
C25 S38 C39B 103.3(3) . . ?
S38 C39A H39A 110.1 . . ?
C40A C39A S38 106.5(8) . . ?
C40A C39A H39A 110.1 . . ?
C41A C39A S38 109.6(7) . . ?
C41A C39A H39A 110.1 . . ?
C41A C39A C40A 110.4(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 109.7 . . ?
C40B C39B S38 111.9(8) . . ?
C40B C39B H39B 109.7 . . ?
C40B C39B C41B 113.0(11) . . ?
C41B C39B S38 102.7(8) . . ?
C41B C39B H39B 109.7 . . ?
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 . . ?
F43A B42 F44A 90.0(6) . . ?
F45A B42 F43A 118.8(8) . . ?
F45A B42 F44A 111.0(8) . . ?
F45A B42 F46A 115.4(8) . . ?
F46A B42 F43A 110.5(7) . . ?
F46A B42 F44A 107.8(7) . . ?
F43B B42 F44B 124.1(10) . . ?
F43B B42 F45B 107.6(9) . . ?
F43B B42 F46B 108.4(9) . . ?
F44B B42 F45B 110.7(8) . . ?
F44B B42 F46B 105.6(7) . . ?
F46B B42 F45B 97.0(7) . . ?
F43C B42 F44C 109.0(9) . . ?
F43C B42 F46C 107.7(7) . . ?
F45C B42 F43C 116.6(8) . . ?
F45C B42 F44C 102.9(9) . . ?
F45C B42 F46C 120.6(8) . . ?
F46C B42 F44C 97.5(9) . . ?
F48A B47A F49A 105.2(9) . . ?
F48A B47A F50A 116.7(9) . . ?
F48A B47A F51A 110.2(9) . . ?
F49A B47A F50A 111.0(8) . . ?
F49A B47A F51A 111.0(9) . . ?
F51A B47A F50A 102.8(9) . . ?
F49B B47B F48B 114.9(10) . . ?
F50B B47B F48B 101.6(9) . . ?
F50B B47B F49B 109.0(9) . . ?
F51B B47B F48B 106.8(9) . . ?
F51B B47B F49B 106.7(9) . . ?
F51B B47B F50B 118.0(11) . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N53A C52A H52A 109.5 . . ?
N53A C52A H52B 109.5 . . ?
N53A C52A H52C 109.5 . . ?
O54A N53A C52A 125.1(12) . . ?
O55A N53A C52A 115.7(11) . . ?
O55A N53A O54A 104.7(11) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N53B C52B H52D 109.5 . . ?
N53B C52B H52E 109.5 . . ?
N53B C52B H52F 109.5 . . ?
O54B N53B C52B 119.7(15) . . ?
O54B N53B O55B 123.7(16) . . ?
O55B N53B C52B 116.6(16) . . ?
H52G C52C H52H 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N53C C52C H52G 109.5 . . ?
N53C C52C H52H 109.5 . . ?
N53C C52C H52I 109.5 . . ?
O54C N53C C52C 114(2) . . ?
O54C N53C O55C 117(2) . . ?
O55C N53C C52C 112(2) . . ?

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

data_no2210
_database_code_depnum_ccdc_archive 'CCDC 1976570'
_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 nitromethane solvate
;
_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
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                   20.2251(4)
_cell_length_b                   11.9925(3)
_cell_length_c                   16.0231(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.158(2)
_cell_angle_gamma                90.00
_cell_volume                     3812.93(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6640
_cell_measurement_temperature    210(2)
_cell_measurement_theta_min      4.27
_cell_measurement_theta_max      73.41
_exptl_absorpt_coefficient_mu    4.946
_exptl_absorpt_correction_T_min  0.309
_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    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16458
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.00
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      210(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.959
_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                5249
_reflns_number_total             7407
_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         0.639
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7407
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.107
_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)+(0.0815P)²+1.2840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1639
_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 modelled successfuly without 
 restraints. Both BF₄⁻ ions are also disordered, one over two half-occupied 
 sites and the other over three equally occupied orientations that share 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 
 nitromethane molecule is also disordered and was refined with three sites with 
 occupancies of 0.50, 0.25 and 0.25. These were modelled with the fixed 
 restraints C---N = 1.45(2), N---O = 1.22(2), O...O = 2.09(2) and 
 C...O = 2.32(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
 C52A-N53A = C52B-N53B = C52C-N53C
 1.45 with sigma of 0.02
 N53A-O54A = N53A-O55A = N53B-O54B = N53B-O55B = N53C-O54C = N53C-O55C
 1.22 with sigma of 0.02
 O54A-O55A = O54B-O55B = O54C-O55C
 2.09 with sigma of 0.02
 C52A-O54A = C52A-O55A = C52B-O54B = C52B-O55B = C52C-O54C = C52C-O55C
 2.3 with sigma of 0.02
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38722 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38722 with sigma of 0.02
 B42-F43C = B42-F44C = B42-F45C = B42-F46C
 1.38722 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.26533 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.26533 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.26533 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38722 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38722 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.26533 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.26533 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: 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(0.34) F44A(0.34) F45A(0.34) F46A(0.34) F43B(0.33) F44B(0.33) F45B(0.33)
 F46B(0.33) F43C(0.33) F44C(0.33) F45C(0.33) F46C(0.33) 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(0.5) H52A(0.5) H52B(0.5) H52C(0.5) N53A(0.5) O54A(0.5)
 O55A(0.5) C52B(0.25) H52D(0.25) H52E(0.25) H52F(0.25) N53B(0.25) O54B(0.25)
 O55B(0.25) C52C(0.25) H52G(0.25) H52H(0.25) H52I(0.25) N53C(0.25) O54C(0.25)
 O55C(0.25)
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), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F), C52C(H52G,H52H,H52I)
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 0.22223(3) 0.60697(5) 0.06098(4) 0.03331(17) Uani 1 1 d . . .
N2 N 0.11634(14) 0.6304(3) 0.03587(19) 0.0325(7) Uani 1 1 d . . .
C3 C 0.08820(17) 0.7072(3) -0.0197(2) 0.0328(8) Uani 1 1 d . . .
C4 C 0.02090(17) 0.7378(3) -0.0315(2) 0.0361(8) Uani 1 1 d . . .
H4 H 0.0023 0.7910 -0.0725 0.043 Uiso 1 1 calc R . .
C5 C -0.01788(17) 0.6862(3) 0.0202(3) 0.0377(8) Uani 1 1 d . . .
C6 C 0.01088(18) 0.6052(3) 0.0792(3) 0.0378(8) Uani 1 1 d . . .
H6 H -0.0145 0.5688 0.1143 0.045 Uiso 1 1 calc R . .
C7 C 0.07775(18) 0.5813(3) 0.0833(2) 0.0346(8) Uani 1 1 d . . .
N8 N 0.13386(14) 0.7566(3) -0.06416(19) 0.0333(7) Uani 1 1 d . . .
N9 N 0.20094(14) 0.7331(3) -0.0370(2) 0.0379(7) Uani 1 1 d . . .
C10 C 0.2322(2) 0.7958(4) -0.0847(3) 0.0469(10) Uani 1 1 d . . .
H10 H 0.2792 0.7983 -0.0800 0.056 Uiso 1 1 calc R . .
C11 C 0.1865(2) 0.8584(4) -0.1433(3) 0.0507(11) Uani 1 1 d . . .
H11 H 0.1966 0.9087 -0.1840 0.061 Uiso 1 1 calc R . .
C12 C 0.1249(2) 0.8315(4) -0.1291(3) 0.0444(9) Uani 1 1 d . . .
H12 H 0.0835 0.8593 -0.1587 0.053 Uiso 1 1 calc R . .
N13 N 0.11303(15) 0.5018(3) 0.1401(2) 0.0383(7) Uani 1 1 d . . .
N14 N 0.18068(15) 0.4906(3) 0.1437(2) 0.0391(7) Uani 1 1 d . . .
C15 C 0.1986(2) 0.4072(4) 0.1979(3) 0.0504(11) Uani 1 1 d . . .
H15 H 0.2428 0.3801 0.2134 0.060 Uiso 1 1 calc R . .
C16 C 0.1441(2) 0.3647(4) 0.2290(3) 0.0556(12) Uani 1 1 d . . .
H16 H 0.1445 0.3058 0.2678 0.067 Uiso 1 1 calc R . .
C17 C 0.0899(2) 0.4267(4) 0.1909(3) 0.0497(10) Uani 1 1 d . . .
H17 H 0.0452 0.4189 0.1985 0.060 Uiso 1 1 calc R . .
S18 S -0.10339(4) 0.71162(10) 0.01615(8) 0.0492(3) Uani 1 1 d . . .
C19 C -0.12084(19) 0.8431(4) -0.0403(3) 0.0467(10) Uani 1 1 d . . .
H19 H -0.1046 0.8393 -0.0947 0.056 Uiso 1 1 calc R . .
C20 C -0.0870(3) 0.9398(4) 0.0123(4) 0.0650(13) Uani 1 1 d . . .
H20A H -0.0981 1.0089 -0.0188 0.098 Uiso 1 1 calc R . .
H20B H -0.0385 0.9291 0.0235 0.098 Uiso 1 1 calc R . .
H20C H -0.1027 0.9434 0.0657 0.098 Uiso 1 1 calc R . .
C21 C -0.1973(2) 0.8549(5) -0.0586(4) 0.0735(16) Uani 1 1 d . . .
H21A H -0.2133 0.8588 -0.0054 0.110 Uiso 1 1 calc R . .
H21B H -0.2174 0.7910 -0.0911 0.110 Uiso 1 1 calc R . .
H21C H -0.2100 0.9225 -0.0911 0.110 Uiso 1 1 calc R . .
N22 N 0.32631(14) 0.5849(3) 0.10961(19) 0.0312(6) Uani 1 1 d . . .
C23 C 0.36155(17) 0.5081(3) 0.0770(2) 0.0333(8) Uani 1 1 d . . .
C24 C 0.42763(18) 0.4835(3) 0.1096(3) 0.0390(9) Uani 1 1 d . . .
H24 H 0.4510 0.4286 0.0851 0.047 Uiso 1 1 calc R . .
C25 C 0.45896(18) 0.5445(4) 0.1815(3) 0.0418(9) Uani 1 1 d . A .
C26 C 0.42359(18) 0.6270(3) 0.2149(3) 0.0408(9) Uani 1 1 d . . .
H26 H 0.4440 0.6704 0.2617 0.049 Uiso 1 1 calc R . .
C27 C 0.35715(17) 0.6425(3) 0.1763(2) 0.0331(8) Uani 1 1 d . . .
N28 N 0.32328(14) 0.4547(3) 0.0055(2) 0.0347(7) Uani 1 1 d . . .
N29 N 0.25693(14) 0.4822(3) -0.0186(2) 0.0357(7) Uani 1 1 d . . .
C30 C 0.2352(2) 0.4244(4) -0.0880(3) 0.0433(9) Uani 1 1 d . . .
H30 H 0.1907 0.4263 -0.1187 0.052 Uiso 1 1 calc R . .
C31 C 0.2860(2) 0.3600(4) -0.1105(3) 0.0506(11) Uani 1 1 d . . .
H31 H 0.2827 0.3119 -0.1575 0.061 Uiso 1 1 calc R . .
C32 C 0.3421(2) 0.3814(4) -0.0498(3) 0.0475(10) Uani 1 1 d . . .
H32 H 0.3853 0.3510 -0.0469 0.057 Uiso 1 1 calc R . .
N33 N 0.31519(15) 0.7233(3) 0.2030(2) 0.0358(7) Uani 1 1 d . . .
N34 N 0.24995(15) 0.7307(3) 0.1595(2) 0.0386(7) Uani 1 1 d . . .
C35 C 0.2239(2) 0.8158(4) 0.1949(3) 0.0466(10) Uani 1 1 d . . .
H35 H 0.1794 0.8416 0.1780 0.056 Uiso 1 1 calc R . .
C36 C 0.2713(2) 0.8618(4) 0.2604(3) 0.0512(11) Uani 1 1 d . . .
H36 H 0.2648 0.9225 0.2951 0.061 Uiso 1 1 calc R . .
C37 C 0.3284(2) 0.8020(4) 0.2642(3) 0.0449(10) Uani 1 1 d . . .
H37 H 0.3695 0.8130 0.3023 0.054 Uiso 1 1 calc R . .
S38 S 0.54201(5) 0.50583(12) 0.22287(8) 0.0642(4) Uani 1 1 d . . .
C39A C 0.5691(4) 0.5797(8) 0.3199(6) 0.039(2) Uiso 0.50 1 d P A 1
H39A H 0.5319 0.5847 0.3519 0.046 Uiso 0.50 1 calc PR A 1
C40A C 0.5894(6) 0.6962(10) 0.2955(8) 0.062(3) Uiso 0.50 1 d P A 1
H40A H 0.5495 0.7370 0.2687 0.093 Uiso 0.50 1 calc PR A 1
H40B H 0.6202 0.6900 0.2562 0.093 Uiso 0.50 1 calc PR A 1
H40C H 0.6114 0.7356 0.3462 0.093 Uiso 0.50 1 calc PR A 1
C41A C 0.6287(5) 0.5208(9) 0.3725(6) 0.047(2) Uiso 0.50 1 d P A 1
H41A H 0.6156 0.4460 0.3856 0.071 Uiso 0.50 1 calc PR A 1
H41B H 0.6439 0.5617 0.4249 0.071 Uiso 0.50 1 calc PR A 1
H41C H 0.6649 0.5168 0.3407 0.071 Uiso 0.50 1 calc PR A 1
C39B C 0.5715(5) 0.6176(9) 0.3037(6) 0.043(2) Uiso 0.50 1 d P A 2
H39B H 0.5378 0.6276 0.3403 0.051 Uiso 0.50 1 calc PR A 2
C40B C 0.5824(6) 0.7260(11) 0.2627(8) 0.072(3) Uiso 0.50 1 d P A 2
H40D H 0.5414 0.7477 0.2240 0.108 Uiso 0.50 1 calc PR A 2
H40E H 0.6187 0.7181 0.2313 0.108 Uiso 0.50 1 calc PR A 2
H40F H 0.5944 0.7828 0.3061 0.108 Uiso 0.50 1 calc PR A 2
C41B C 0.6355(6) 0.5674(11) 0.3558(8) 0.072(3) Uiso 0.50 1 d P A 2
H41D H 0.6254 0.4950 0.3772 0.108 Uiso 0.50 1 calc PR A 2
H41E H 0.6529 0.6162 0.4032 0.108 Uiso 0.50 1 calc PR A 2
H41F H 0.6689 0.5590 0.3202 0.108 Uiso 0.50 1 calc PR A 2
B42 B 0.4456(2) 0.7644(5) 0.4782(3) 0.0559(14) Uani 1 1 d D . .
F43A F 0.5006(4) 0.8279(7) 0.5236(6) 0.043(2) Uiso 0.34 1 d PD B 1
F44A F 0.4127(5) 0.8682(8) 0.4417(6) 0.070(3) Uiso 0.34 1 d PD B 1
F45A F 0.4073(6) 0.7101(10) 0.5204(8) 0.085(3) Uiso 0.34 1 d PD B 1
F46A F 0.4646(5) 0.7068(8) 0.4149(5) 0.051(2) Uiso 0.34 1 d PD B 1
F43B F 0.5087(6) 0.7883(13) 0.4951(9) 0.125(5) Uiso 0.33 1 d PD B 2
F44B F 0.3948(5) 0.8423(9) 0.4524(6) 0.039(2) Uiso 0.33 1 d PD B 2
F45B F 0.4312(5) 0.6964(9) 0.5487(6) 0.068(3) Uiso 0.33 1 d PD B 2
F46B F 0.4348(7) 0.6763(10) 0.4144(7) 0.100(4) Uiso 0.33 1 d PD B 2
F43C F 0.4722(5) 0.7489(9) 0.4049(5) 0.064(3) Uiso 0.33 1 d PD B 3
F44C F 0.4327(8) 0.6589(11) 0.5138(10) 0.128(6) Uiso 0.33 1 d PD B 3
F45C F 0.3873(5) 0.8146(10) 0.4679(7) 0.073(4) Uiso 0.33 1 d PD B 3
F46C F 0.4999(4) 0.7998(9) 0.5424(6) 0.053(3) Uiso 0.33 1 d PD B 3
B47A B 0.0789(5) 1.0083(10) 0.2299(6) 0.037(3) Uiso 0.50 1 d PD C 1
F48A F 0.1369(3) 1.0644(6) 0.2384(5) 0.068(2) Uiso 0.50 1 d PD C 1
F49A F 0.0295(4) 1.0870(6) 0.2091(5) 0.069(2) Uiso 0.50 1 d PD C 1
F50A F 0.0694(4) 0.9413(6) 0.3026(5) 0.066(2) Uiso 0.50 1 d PD C 1
F51A F 0.0740(4) 0.9274(6) 0.1641(4) 0.070(2) Uiso 0.50 1 d PD C 1
B47B B 0.0733(6) 0.9822(10) 0.2287(7) 0.045(4) Uiso 0.50 1 d PD D 2
F48B F 0.1381(3) 1.0290(6) 0.2240(4) 0.0519(16) Uiso 0.50 1 d PD D 2
F49B F 0.0187(3) 1.0529(6) 0.2011(4) 0.063(2) Uiso 0.50 1 d PD D 2
F50B F 0.0797(3) 0.9678(6) 0.3154(4) 0.0523(18) Uiso 0.50 1 d PD D 2
F51B F 0.0649(4) 0.8911(6) 0.1797(4) 0.0681(19) Uiso 0.50 1 d PD D 2
C52A C 0.5774(6) 0.5594(14) 0.5705(9) 0.074(4) Uiso 0.50 1 d PD E 1
H52A H 0.5459 0.5262 0.6020 0.112 Uiso 0.50 1 calc PR E 1
H52B H 0.5759 0.5188 0.5178 0.112 Uiso 0.50 1 calc PR E 1
H52C H 0.5651 0.6366 0.5578 0.112 Uiso 0.50 1 calc PR E 1
N53A N 0.6437(5) 0.5544(9) 0.6203(7) 0.050(3) Uiso 0.50 1 d PD E 1
O54A O 0.6670(5) 0.4758(9) 0.6679(7) 0.113(3) Uiso 0.50 1 d PD E 1
O55A O 0.6895(6) 0.5764(12) 0.5827(8) 0.109(4) Uiso 0.50 1 d PD E 1
C52B C 0.5657(9) 0.551(2) 0.5950(15) 0.060(7) Uiso 0.25 1 d PD F 2
H52D H 0.5656 0.5182 0.5397 0.091 Uiso 0.25 1 calc PR F 2
H52E H 0.5443 0.6238 0.5877 0.091 Uiso 0.25 1 calc PR F 2
H52F H 0.5411 0.5032 0.6271 0.091 Uiso 0.25 1 calc PR F 2
N53B N 0.6352(8) 0.5632(17) 0.6410(11) 0.042(5) Uiso 0.25 1 d PD F 2
O54B O 0.6459(7) 0.6119(14) 0.7044(8) 0.058(4) Uiso 0.25 1 d PD F 2
O55B O 0.6782(10) 0.519(2) 0.6088(15) 0.118(8) Uiso 0.25 1 d PD F 2
C52C C 0.5689(11) 0.591(3) 0.5885(18) 0.082(10) Uiso 0.25 1 d PD G 3
H52G H 0.5597 0.6510 0.5475 0.123 Uiso 0.25 1 calc PR G 3
H52H H 0.5352 0.5908 0.6241 0.123 Uiso 0.25 1 calc PR G 3
H52I H 0.5675 0.5201 0.5587 0.123 Uiso 0.25 1 calc PR G 3
N53C N 0.6376(12) 0.607(3) 0.6431(16) 0.156(17) Uiso 0.25 1 d PD G 3
O54C O 0.6482(7) 0.5558(16) 0.7060(9) 0.065(4) Uiso 0.25 1 d PD G 3
O55C O 0.6814(10) 0.613(2) 0.6020(13) 0.095(7) Uiso 0.25 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 2.120(3) . ?
Fe1 N9 2.163(3) . ?
Fe1 N14 2.201(3) . ?
Fe1 N22 2.115(3) . ?
Fe1 N29 2.168(3) . ?
Fe1 N34 2.160(3) . ?
N2 C3 1.331(5) . ?
N2 C7 1.328(5) . ?
C3 C4 1.387(5) . ?
C3 N8 1.402(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.391(5) . ?
C5 C6 1.401(5) . ?
C5 S18 1.745(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.371(5) . ?
C7 N13 1.412(5) . ?
N8 N9 1.372(4) . ?
N8 C12 1.360(5) . ?
N9 C10 1.318(5) . ?
C10 H10 0.9400 . ?
C10 C11 1.401(6) . ?
C11 H11 0.9400 . ?
C11 C12 1.347(6) . ?
C12 H12 0.9400 . ?
N13 N14 1.365(4) . ?
N13 C17 1.356(5) . ?
N14 C15 1.328(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.390(7) . ?
C16 H16 0.9400 . ?
C16 C17 1.367(6) . ?
C17 H17 0.9400 . ?
S18 C19 1.818(5) . ?
C19 H19 0.9900 . ?
C19 C20 1.517(7) . ?
C19 C21 1.525(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 1.332(5) . ?
N22 C27 1.322(5) . ?
C23 C24 1.369(5) . ?
C23 N28 1.406(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.407(6) . ?
C25 C26 1.388(6) . ?
C25 S38 1.745(4) . ?
C26 H26 0.9400 . ?
C26 C27 1.379(5) . ?
C27 N33 1.409(5) . ?
N28 N29 1.363(4) . ?
N28 C32 1.354(5) . ?
N29 C30 1.313(5) . ?
C30 H30 0.9400 . ?
C30 C31 1.388(6) . ?
C31 H31 0.9400 . ?
C31 C32 1.368(6) . ?
C32 H32 0.9400 . ?
N33 N34 1.371(4) . ?
N33 C37 1.350(5) . ?
N34 C35 1.326(5) . ?
C35 H35 0.9400 . ?
C35 C36 1.391(6) . ?
C36 H36 0.9400 . ?
C36 C37 1.352(6) . ?
C37 H37 0.9400 . ?
S38 C39A 1.782(9) . ?
S38 C39B 1.878(10) . ?
C39A H39A 0.9900 . ?
C39A C40A 1.528(15) . ?
C39A C41A 1.505(13) . ?
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 1.493(17) . ?
C39B C41B 1.522(15) . ?
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 1.426(8) . ?
B42 F44A 1.478(10) . ?
B42 F45A 1.298(10) . ?
B42 F46A 1.344(9) . ?
B42 F43B 1.285(11) . ?
B42 F44B 1.392(9) . ?
B42 F45B 1.467(10) . ?
B42 F46B 1.457(11) . ?
B42 F43C 1.395(9) . ?
B42 F44C 1.432(12) . ?
B42 F45C 1.306(10) . ?
B42 F46C 1.416(9) . ?
B47A F48A 1.336(12) . ?
B47A F49A 1.368(11) . ?
B47A F50A 1.458(11) . ?
B47A F51A 1.423(12) . ?
B47B F48B 1.441(12) . ?
B47B F49B 1.395(12) . ?
B47B F50B 1.381(12) . ?
B47B F51B 1.337(12) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
C52A H52C 0.9700 . ?
C52A N53A 1.423(11) . ?
N53A O54A 1.246(12) . ?
N53A O55A 1.228(13) . ?
C52B H52D 0.9700 . ?
C52B H52E 0.9700 . ?
C52B H52F 0.9700 . ?
C52B N53B 1.463(15) . ?
N53B O54B 1.155(15) . ?
N53B O55B 1.216(16) . ?
C52C H52G 0.9700 . ?
C52C H52H 0.9700 . ?
C52C H52I 0.9700 . ?
C52C N53C 1.503(19) . ?
N53C O54C 1.164(18) . ?
N53C O55C 1.205(19) . ?

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 73.61(11) . . ?
N2 Fe1 N14 73.06(12) . . ?
N2 Fe1 N29 114.19(11) . . ?
N2 Fe1 N34 99.07(12) . . ?
N9 Fe1 N14 146.66(11) . . ?
N9 Fe1 N29 95.58(12) . . ?
N22 Fe1 N2 169.54(12) . . ?
N22 Fe1 N9 113.53(12) . . ?
N22 Fe1 N14 99.64(12) . . ?
N22 Fe1 N29 73.61(11) . . ?
N22 Fe1 N34 73.60(11) . . ?
N29 Fe1 N14 96.98(12) . . ?
N34 Fe1 N9 92.15(13) . . ?
N34 Fe1 N14 94.04(13) . . ?
N34 Fe1 N29 146.69(11) . . ?
C3 N2 Fe1 120.3(2) . . ?
C7 N2 Fe1 121.1(2) . . ?
C7 N2 C3 117.9(3) . . ?
N2 C3 C4 123.8(3) . . ?
N2 C3 N8 113.2(3) . . ?
C4 C3 N8 123.0(3) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 116.9(3) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 S18 124.7(3) . . ?
C6 C5 S18 115.2(3) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 C5 117.0(3) . . ?
C7 C6 H6 121.5 . . ?
N2 C7 C6 124.2(3) . . ?
N2 C7 N13 112.9(3) . . ?
C6 C7 N13 122.9(3) . . ?
N9 N8 C3 117.4(3) . . ?
C12 N8 C3 131.7(3) . . ?
C12 N8 N9 110.8(3) . . ?
N8 N9 Fe1 114.8(2) . . ?
C10 N9 Fe1 140.4(3) . . ?
C10 N9 N8 104.7(3) . . ?
N9 C10 H10 124.3 . . ?
N9 C10 C11 111.5(4) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.1 . . ?
C12 C11 C10 105.7(4) . . ?
C12 C11 H11 127.1 . . ?
N8 C12 H12 126.4 . . ?
C11 C12 N8 107.2(4) . . ?
C11 C12 H12 126.4 . . ?
N14 N13 C7 118.1(3) . . ?
C17 N13 C7 130.1(3) . . ?
C17 N13 N14 111.6(3) . . ?
N13 N14 Fe1 114.1(2) . . ?
C15 N14 Fe1 141.6(3) . . ?
C15 N14 N13 104.2(3) . . ?
N14 C15 H15 124.0 . . ?
N14 C15 C16 112.1(4) . . ?
C16 C15 H15 124.0 . . ?
C15 C16 H16 127.4 . . ?
C17 C16 C15 105.2(4) . . ?
C17 C16 H16 127.4 . . ?
N13 C17 C16 106.8(4) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.40(19) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 111.3(3) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 111.6(4) . . ?
C21 C19 S18 105.6(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 120.8(2) . . ?
C27 N22 Fe1 120.8(2) . . ?
C27 N22 C23 118.2(3) . . ?
N22 C23 C24 123.8(3) . . ?
N22 C23 N28 112.5(3) . . ?
C24 C23 N28 123.8(3) . . ?
C23 C24 H24 121.6 . . ?
C23 C24 C25 116.9(3) . . ?
C25 C24 H24 121.6 . . ?
C24 C25 S38 114.9(3) . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 S38 125.0(3) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 116.9(4) . . ?
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 130.4(3) . . ?
C32 N28 N29 111.0(3) . . ?
N28 N29 Fe1 114.4(2) . . ?
C30 N29 Fe1 140.4(3) . . ?
C30 N29 N28 105.1(3) . . ?
N29 C30 H30 124.1 . . ?
N29 C30 C31 111.8(4) . . ?
C31 C30 H30 124.1 . . ?
C30 C31 H31 127.4 . . ?
C32 C31 C30 105.3(4) . . ?
C32 C31 H31 127.4 . . ?
N28 C32 C31 106.8(4) . . ?
N28 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N34 N33 C27 117.8(3) . . ?
C37 N33 C27 130.9(3) . . ?
C37 N33 N34 111.2(3) . . ?
N33 N34 Fe1 114.6(2) . . ?
C35 N34 Fe1 140.7(3) . . ?
C35 N34 N33 104.8(3) . . ?
N34 C35 H35 124.6 . . ?
N34 C35 C36 110.8(4) . . ?
C36 C35 H35 124.6 . . ?
C35 C36 H36 126.8 . . ?
C37 C36 C35 106.3(4) . . ?
C37 C36 H36 126.8 . . ?
N33 C37 C36 106.9(4) . . ?
N33 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39A 108.1(3) . . ?
C25 S38 C39B 103.1(3) . . ?
S38 C39A H39A 110.2 . . ?
C40A C39A S38 106.5(7) . . ?
C40A C39A H39A 110.2 . . ?
C41A C39A S38 109.4(7) . . ?
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 109.4 . . ?
C40B C39B S38 111.9(7) . . ?
C40B C39B H39B 109.4 . . ?
C40B C39B C41B 113.8(10) . . ?
C41B C39B S38 102.7(7) . . ?
C41B C39B H39B 109.4 . . ?
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 F44A 90.0(6) . . ?
F45A B42 F43A 119.2(8) . . ?
F45A B42 F44A 111.1(7) . . ?
F45A B42 F46A 114.9(8) . . ?
F46A B42 F43A 110.6(6) . . ?
F46A B42 F44A 107.9(6) . . ?
F43B B42 F44B 124.0(10) . . ?
F43B B42 F45B 107.4(8) . . ?
F43B B42 F46B 108.6(9) . . ?
F44B B42 F45B 110.9(7) . . ?
F44B B42 F46B 106.0(7) . . ?
F46B B42 F45B 96.4(7) . . ?
F43C B42 F44C 110.3(8) . . ?
F43C B42 F46C 106.4(6) . . ?
F45C B42 F43C 116.2(7) . . ?
F45C B42 F44C 103.1(8) . . ?
F45C B42 F46C 120.5(7) . . ?
F46C B42 F44C 98.7(8) . . ?
F48A B47A F49A 105.3(9) . . ?
F48A B47A F50A 116.4(8) . . ?
F48A B47A F51A 110.6(8) . . ?
F49A B47A F50A 111.8(8) . . ?
F49A B47A F51A 110.3(8) . . ?
F51A B47A F50A 102.4(8) . . ?
F49B B47B F48B 114.8(9) . . ?
F50B B47B F48B 101.2(8) . . ?
F50B B47B F49B 108.0(8) . . ?
F51B B47B F48B 107.6(8) . . ?
F51B B47B F49B 107.8(9) . . ?
F51B B47B F50B 117.7(10) . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N53A C52A H52A 109.5 . . ?
N53A C52A H52B 109.5 . . ?
N53A C52A H52C 109.5 . . ?
O54A N53A C52A 125.4(11) . . ?
O55A N53A C52A 115.8(11) . . ?
O55A N53A O54A 103.4(10) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N53B C52B H52D 109.5 . . ?
N53B C52B H52E 109.5 . . ?
N53B C52B H52F 109.5 . . ?
O54B N53B C52B 119.5(15) . . ?
O54B N53B O55B 124.4(15) . . ?
O55B N53B C52B 116.1(15) . . ?
H52G C52C H52H 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N53C C52C H52G 109.5 . . ?
N53C C52C H52H 109.5 . . ?
N53C C52C H52I 109.5 . . ?
O54C N53C C52C 116(2) . . ?
O54C N53C O55C 118(2) . . ?
O55C N53C C52C 113(2) . . ?

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

data_no2180
_database_code_depnum_ccdc_archive 'CCDC 1976568'
_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 nitromethane solvate
;
_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
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                   20.1945(3)
_cell_length_b                   11.9830(2)
_cell_length_c                   15.9553(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.061(2)
_cell_angle_gamma                90.00
_cell_volume                     3789.31(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    180(2)
_cell_measurement_theta_min      4.28
_cell_measurement_theta_max      73.61
_exptl_absorpt_coefficient_mu    4.977
_exptl_absorpt_correction_T_min  0.332
_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    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16312
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.87
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.962
_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                5462
_reflns_number_total             7371
_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         0.507
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7371
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.067
_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)+(0.0667P)²+0.8325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1378
_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 modelled successfuly without 
 restraints. One BF₄⁻ ion is also disordered, over three equally occupied
 orientations that share a common fully occupied B atom. The refined 
 restraints B---F = 1.39(2) and F...F = 2.27(2) Å were applied to that anion. 
 Finally, the nitromethane molecule is also disordered and was refined with 
 three sites with occupancies of 0.50, 0.25 and 0.25. These were modelled 
 with the fixed restraints C---N = 1.45(2), N---O = 1.22(2), O...O = 2.09(2) 
 and C...O = 2.32(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
 C52A-N53A = C52B-N53B = C52C-N53C
 1.45 with sigma of 0.02
 N53A-O54A = N53A-O55A = N53B-O54B = N53B-O55B = N53C-O54C = N53C-O55C
 1.22 with sigma of 0.02
 O54A-O55A = O54B-O55B = O54C-O55C
 2.09 with sigma of 0.02
 C52A-O54A = C52A-O55A = C52B-O54B = C52B-O55B = C52C-O54C = C52C-O55C
 2.3 with sigma of 0.02
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.3799 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.3799 with sigma of 0.02
 B42-F43C = B42-F44C = B42-F45C = B42-F46C
 1.3799 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.253377 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.253377 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.253377 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 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(0.34) F44A(0.34) F45A(0.34) F46A(0.34) F43B(0.33) F44B(0.33) F45B(0.33)
 F46B(0.33) F43C(0.33) F44C(0.33) F45C(0.33) F46C(0.33) C52A(0.5) H52A(0.5)
 H52B(0.5) H52C(0.5) N53A(0.5) O54A(0.5) O55A(0.5) C52B(0.25) H52D(0.25)
 H52E(0.25) H52F(0.25) N53B(0.25) O54B(0.25) O55B(0.25) C52C(0.25) H52G(0.25)
 H52H(0.25) H52I(0.25) N53C(0.25) O54C(0.25) O55C(0.25)
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), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F), C52C(H52G,H52H,H52I)
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 0.22236(2) 0.60682(4) 0.06167(3) 0.02896(14) Uani 1 1 d . . .
N2 N 0.11728(12) 0.6303(2) 0.03622(17) 0.0299(5) Uani 1 1 d . . .
C3 C 0.08902(14) 0.7073(3) -0.01938(19) 0.0292(6) Uani 1 1 d . . .
C4 C 0.02199(15) 0.7379(3) -0.0317(2) 0.0324(7) Uani 1 1 d . . .
H4 H 0.0034 0.7917 -0.0734 0.039 Uiso 1 1 calc R . .
C5 C -0.01726(14) 0.6856(3) 0.0200(2) 0.0337(7) Uani 1 1 d . . .
C6 C 0.01154(16) 0.6044(3) 0.0794(2) 0.0345(7) Uani 1 1 d . . .
H6 H -0.0143 0.5674 0.1149 0.041 Uiso 1 1 calc R . .
C7 C 0.07850(15) 0.5807(3) 0.0838(2) 0.0314(7) Uani 1 1 d . . .
N8 N 0.13527(12) 0.7566(2) -0.06339(17) 0.0306(6) Uani 1 1 d . . .
N9 N 0.20272(13) 0.7331(2) -0.03556(18) 0.0347(6) Uani 1 1 d . . .
C10 C 0.23436(18) 0.7966(3) -0.0826(2) 0.0449(9) Uani 1 1 d . . .
H10 H 0.2820 0.7996 -0.0774 0.054 Uiso 1 1 calc R . .
C11 C 0.18866(19) 0.8593(3) -0.1415(3) 0.0481(9) Uani 1 1 d . . .
H11 H 0.1993 0.9102 -0.1826 0.058 Uiso 1 1 calc R . .
C12 C 0.12665(18) 0.8329(3) -0.1280(2) 0.0399(8) Uani 1 1 d . . .
H12 H 0.0849 0.8619 -0.1578 0.048 Uiso 1 1 calc R . .
N13 N 0.11388(13) 0.5013(2) 0.14114(17) 0.0347(6) Uani 1 1 d . . .
N14 N 0.18178(13) 0.4910(2) 0.14440(18) 0.0367(6) Uani 1 1 d . . .
C15 C 0.1999(2) 0.4075(3) 0.1987(2) 0.0478(9) Uani 1 1 d . . .
H15 H 0.2447 0.3804 0.2146 0.057 Uiso 1 1 calc R . .
C16 C 0.1448(2) 0.3643(3) 0.2297(3) 0.0533(10) Uani 1 1 d . . .
H16 H 0.1451 0.3046 0.2689 0.064 Uiso 1 1 calc R . .
C17 C 0.0908(2) 0.4259(3) 0.1920(2) 0.0455(9) Uani 1 1 d . . .
H17 H 0.0456 0.4177 0.1997 0.055 Uiso 1 1 calc R . .
S18 S -0.10310(4) 0.71080(8) 0.01565(6) 0.0438(2) Uani 1 1 d . . .
C19 C -0.12028(16) 0.8426(3) -0.0408(2) 0.0408(8) Uani 1 1 d . . .
H19 H -0.1036 0.8390 -0.0959 0.049 Uiso 1 1 calc R . .
C20 C -0.0865(2) 0.9389(4) 0.0123(3) 0.0562(10) Uani 1 1 d . . .
H20A H -0.0970 1.0089 -0.0192 0.084 Uiso 1 1 calc R . .
H20B H -0.0375 0.9275 0.0245 0.084 Uiso 1 1 calc R . .
H20C H -0.1030 0.9427 0.0662 0.084 Uiso 1 1 calc R . .
C21 C -0.19688(19) 0.8549(4) -0.0595(3) 0.0646(12) Uani 1 1 d . . .
H21A H -0.2133 0.8585 -0.0056 0.097 Uiso 1 1 calc R . .
H21B H -0.2172 0.7906 -0.0927 0.097 Uiso 1 1 calc R . .
H21C H -0.2094 0.9235 -0.0922 0.097 Uiso 1 1 calc R . .
N22 N 0.32560(12) 0.5843(2) 0.10938(16) 0.0296(6) Uani 1 1 d . . .
C23 C 0.36097(15) 0.5072(3) 0.0765(2) 0.0310(7) Uani 1 1 d . . .
C24 C 0.42732(16) 0.4820(3) 0.1089(2) 0.0362(7) Uani 1 1 d . . .
H24 H 0.4507 0.4261 0.0840 0.043 Uiso 1 1 calc R . .
C25 C 0.45893(16) 0.5429(3) 0.1807(2) 0.0388(8) Uani 1 1 d . A .
C26 C 0.42338(16) 0.6263(3) 0.2149(2) 0.0381(8) Uani 1 1 d . . .
H26 H 0.4441 0.6699 0.2625 0.046 Uiso 1 1 calc R . .
C27 C 0.35692(15) 0.6423(3) 0.1764(2) 0.0314(7) Uani 1 1 d . . .
N28 N 0.32238(13) 0.4543(2) 0.00464(17) 0.0328(6) Uani 1 1 d . . .
N29 N 0.25581(12) 0.4827(2) -0.01857(17) 0.0344(6) Uani 1 1 d . . .
C30 C 0.23373(18) 0.4247(3) -0.0890(2) 0.0439(9) Uani 1 1 d . . .
H30 H 0.1887 0.4269 -0.1202 0.053 Uiso 1 1 calc R . .
C31 C 0.2846(2) 0.3600(3) -0.1118(3) 0.0492(9) Uani 1 1 d . . .
H31 H 0.2811 0.3118 -0.1596 0.059 Uiso 1 1 calc R . .
C32 C 0.34055(19) 0.3804(3) -0.0510(2) 0.0455(9) Uani 1 1 d . . .
H32 H 0.3840 0.3487 -0.0482 0.055 Uiso 1 1 calc R . .
N33 N 0.31491(13) 0.7223(2) 0.20331(17) 0.0330(6) Uani 1 1 d . . .
N34 N 0.24929(13) 0.7297(2) 0.15975(18) 0.0353(6) Uani 1 1 d . . .
C35 C 0.22335(19) 0.8148(3) 0.1955(2) 0.0443(8) Uani 1 1 d . . .
H35 H 0.1783 0.8409 0.1786 0.053 Uiso 1 1 calc R . .
C36 C 0.2711(2) 0.8613(3) 0.2614(3) 0.0494(9) Uani 1 1 d . . .
H36 H 0.2645 0.9226 0.2966 0.059 Uiso 1 1 calc R . .
C37 C 0.32843(18) 0.8015(3) 0.2651(2) 0.0422(8) Uani 1 1 d . . .
H37 H 0.3701 0.8128 0.3034 0.051 Uiso 1 1 calc R . .
S38 S 0.54187(4) 0.50411(10) 0.22248(7) 0.0589(3) Uani 1 1 d . . .
C39A C 0.5697(4) 0.5804(7) 0.3198(5) 0.0323(16) Uiso 0.50 1 d P A 1
H39A H 0.5325 0.5856 0.3529 0.039 Uiso 0.50 1 calc PR A 1
C40A C 0.5890(5) 0.6958(8) 0.2941(6) 0.055(2) Uiso 0.50 1 d P A 1
H40A H 0.5493 0.7325 0.2602 0.082 Uiso 0.50 1 calc PR A 1
H40B H 0.6243 0.6897 0.2600 0.082 Uiso 0.50 1 calc PR A 1
H40C H 0.6057 0.7401 0.3454 0.082 Uiso 0.50 1 calc PR A 1
C41A C 0.6299(4) 0.5226(7) 0.3720(5) 0.0416(17) Uiso 0.50 1 d P A 1
H41A H 0.6166 0.4481 0.3880 0.062 Uiso 0.50 1 calc PR A 1
H41B H 0.6467 0.5662 0.4237 0.062 Uiso 0.50 1 calc PR A 1
H41C H 0.6655 0.5159 0.3383 0.062 Uiso 0.50 1 calc PR A 1
C39B C 0.5717(4) 0.6166(8) 0.3018(6) 0.0423(19) Uiso 0.50 1 d P A 2
H39B H 0.5379 0.6266 0.3396 0.051 Uiso 0.50 1 calc PR A 2
C40B C 0.5826(5) 0.7262(9) 0.2615(7) 0.064(3) Uiso 0.50 1 d P A 2
H40D H 0.5396 0.7534 0.2286 0.096 Uiso 0.50 1 calc PR A 2
H40E H 0.6148 0.7166 0.2233 0.096 Uiso 0.50 1 calc PR A 2
H40F H 0.6004 0.7804 0.3061 0.096 Uiso 0.50 1 calc PR A 2
C41B C 0.6358(5) 0.5687(10) 0.3537(7) 0.067(3) Uiso 0.50 1 d P A 2
H41D H 0.6259 0.4970 0.3782 0.101 Uiso 0.50 1 calc PR A 2
H41E H 0.6542 0.6205 0.3998 0.101 Uiso 0.50 1 calc PR A 2
H41F H 0.6688 0.5575 0.3168 0.101 Uiso 0.50 1 calc PR A 2
B42 B 0.4459(2) 0.7649(4) 0.4792(3) 0.0496(11) Uani 1 1 d D . .
F43A F 0.5006(3) 0.8296(6) 0.5253(5) 0.0358(17) Uiso 0.34 1 d PD B 1
F44A F 0.3949(4) 0.8461(7) 0.4508(5) 0.0358(18) Uiso 0.34 1 d PD B 1
F45A F 0.4278(7) 0.6747(9) 0.5147(8) 0.100(4) Uiso 0.34 1 d PD B 1
F46A F 0.4724(4) 0.7453(7) 0.4039(5) 0.056(2) Uiso 0.34 1 d PD B 1
F43B F 0.5018(3) 0.8002(7) 0.5420(5) 0.045(2) Uiso 0.33 1 d PD B 2
F44B F 0.4148(5) 0.8666(7) 0.4444(6) 0.065(3) Uiso 0.33 1 d PD B 2
F45B F 0.4082(5) 0.7100(9) 0.5254(7) 0.077(3) Uiso 0.33 1 d PD B 2
F46B F 0.4648(4) 0.7081(7) 0.4155(4) 0.0408(17) Uiso 0.33 1 d PD B 2
F43C F 0.5095(5) 0.7874(11) 0.4976(8) 0.104(4) Uiso 0.33 1 d PD B 3
F44C F 0.3898(4) 0.8200(8) 0.4663(6) 0.057(3) Uiso 0.33 1 d PD B 3
F45C F 0.4325(5) 0.6903(8) 0.5505(6) 0.065(2) Uiso 0.33 1 d PD B 3
F46C F 0.4370(6) 0.6750(9) 0.4154(6) 0.095(3) Uiso 0.33 1 d PD B 3
B47 B 0.0755(2) 0.9943(5) 0.2282(3) 0.0503(11) Uani 1 1 d . . .
F48 F 0.13697(12) 1.0445(3) 0.23002(17) 0.0741(8) Uani 1 1 d . . .
F49 F 0.02295(13) 1.0682(3) 0.20400(19) 0.0793(9) Uani 1 1 d . . .
F50 F 0.07360(13) 0.9533(2) 0.30912(16) 0.0676(7) Uani 1 1 d . . .
F51 F 0.06869(14) 0.9072(3) 0.17044(19) 0.0864(10) Uani 1 1 d . . .
C52A C 0.5764(5) 0.5607(12) 0.5688(8) 0.064(3) Uiso 0.50 1 d PD C 1
H52A H 0.5441 0.5272 0.6002 0.096 Uiso 0.50 1 calc PR C 1
H52B H 0.5754 0.5195 0.5155 0.096 Uiso 0.50 1 calc PR C 1
H52C H 0.5641 0.6387 0.5557 0.096 Uiso 0.50 1 calc PR C 1
N53A N 0.6430(4) 0.5556(7) 0.6201(5) 0.041(2) Uiso 0.50 1 d PD C 1
O54A O 0.6665(4) 0.4732(7) 0.6654(6) 0.096(2) Uiso 0.50 1 d PD C 1
O55A O 0.6890(5) 0.5796(10) 0.5841(7) 0.100(3) Uiso 0.50 1 d PD C 1
C52B C 0.5652(8) 0.549(2) 0.5935(13) 0.054(5) Uiso 0.25 1 d PD D 2
H52D H 0.5654 0.5152 0.5374 0.081 Uiso 0.25 1 calc PR D 2
H52E H 0.5426 0.6212 0.5859 0.081 Uiso 0.25 1 calc PR D 2
H52F H 0.5411 0.4992 0.6264 0.081 Uiso 0.25 1 calc PR D 2
N53B N 0.6345(7) 0.5634(16) 0.6391(10) 0.044(5) Uiso 0.25 1 d PD D 2
O54B O 0.6437(6) 0.6110(11) 0.7043(7) 0.050(3) Uiso 0.25 1 d PD D 2
O55B O 0.6782(9) 0.521(2) 0.6082(13) 0.119(7) Uiso 0.25 1 d PD D 2
C52C C 0.5689(9) 0.582(2) 0.5869(16) 0.066(8) Uiso 0.25 1 d PD E 3
H52G H 0.5572 0.6413 0.5441 0.099 Uiso 0.25 1 calc PR E 3
H52H H 0.5343 0.5784 0.6223 0.099 Uiso 0.25 1 calc PR E 3
H52I H 0.5714 0.5106 0.5582 0.099 Uiso 0.25 1 calc PR E 3
N53C N 0.6367(11) 0.608(3) 0.6429(14) 0.145(14) Uiso 0.25 1 d PD E 3
O54C O 0.6484(7) 0.5559(14) 0.7050(8) 0.068(4) Uiso 0.25 1 d PD E 3
O55C O 0.6801(8) 0.6194(14) 0.6029(10) 0.075(4) Uiso 0.25 1 d PD E 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 2.101(2) . ?
Fe1 N9 2.149(3) . ?
Fe1 N14 2.181(3) . ?
Fe1 N22 2.095(2) . ?
Fe1 N29 2.154(3) . ?
Fe1 N34 2.142(3) . ?
N2 C3 1.331(4) . ?
N2 C7 1.330(4) . ?
C3 C4 1.379(4) . ?
C3 N8 1.402(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(5) . ?
C5 C6 1.405(5) . ?
C5 S18 1.748(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(4) . ?
C7 N13 1.415(4) . ?
N8 N9 1.379(3) . ?
N8 C12 1.364(4) . ?
N9 C10 1.318(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.348(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.368(4) . ?
N13 C17 1.356(5) . ?
N14 C15 1.328(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.358(5) . ?
C17 H17 0.9500 . ?
S18 C19 1.819(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.515(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 1.329(4) . ?
C23 C24 1.374(4) . ?
C23 N28 1.408(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(5) . ?
C25 C26 1.401(5) . ?
C25 S38 1.743(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(4) . ?
C27 N33 1.401(4) . ?
N28 N29 1.367(3) . ?
N28 C32 1.354(4) . ?
N29 C30 1.324(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.362(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.376(4) . ?
N33 C37 1.358(4) . ?
N34 C35 1.324(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.353(5) . ?
C37 H37 0.9500 . ?
S38 C39A 1.797(7) . ?
S38 C39B 1.868(9) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.514(12) . ?
C39A C41A 1.503(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 1.498(14) . ?
C39B C41B 1.510(13) . ?
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 1.432(7) . ?
B42 F44A 1.425(8) . ?
B42 F45A 1.304(10) . ?
B42 F46A 1.426(8) . ?
B42 F43B 1.422(8) . ?
B42 F44B 1.433(9) . ?
B42 F45B 1.331(9) . ?
B42 F46B 1.339(7) . ?
B42 F43C 1.290(10) . ?
B42 F44C 1.292(9) . ?
B42 F45C 1.511(9) . ?
B42 F46C 1.470(10) . ?
B47 F48 1.374(5) . ?
B47 F49 1.380(5) . ?
B47 F50 1.390(5) . ?
B47 F51 1.382(6) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A N53A 1.437(10) . ?
N53A O54A 1.261(10) . ?
N53A O55A 1.216(11) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B N53B 1.459(15) . ?
N53B O54B 1.170(14) . ?
N53B O55B 1.203(15) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C N53C 1.516(18) . ?
N53C O54C 1.158(18) . ?
N53C O55C 1.186(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 74.13(10) . . ?
N2 Fe1 N14 73.70(10) . . ?
N2 Fe1 N29 113.43(10) . . ?
N2 Fe1 N34 98.90(10) . . ?
N9 Fe1 N14 147.83(10) . . ?
N9 Fe1 N29 95.31(10) . . ?
N22 Fe1 N2 170.04(10) . . ?
N22 Fe1 N9 112.70(10) . . ?
N22 Fe1 N14 99.29(10) . . ?
N22 Fe1 N29 73.94(10) . . ?
N22 Fe1 N34 74.20(10) . . ?
N29 Fe1 N14 96.74(11) . . ?
N34 Fe1 N9 91.67(11) . . ?
N34 Fe1 N14 93.88(11) . . ?
N34 Fe1 N29 147.62(10) . . ?
C3 N2 Fe1 120.6(2) . . ?
C7 N2 Fe1 120.9(2) . . ?
C7 N2 C3 117.8(3) . . ?
N2 C3 C4 124.2(3) . . ?
N2 C3 N8 112.6(3) . . ?
C4 C3 N8 123.1(3) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.7(3) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 S18 124.8(3) . . ?
C6 C5 S18 115.2(2) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 C5 117.1(3) . . ?
C7 C6 H6 121.5 . . ?
N2 C7 C6 124.2(3) . . ?
N2 C7 N13 112.9(3) . . ?
C6 C7 N13 122.9(3) . . ?
N9 N8 C3 117.7(2) . . ?
C12 N8 C3 131.3(3) . . ?
C12 N8 N9 110.8(3) . . ?
N8 N9 Fe1 114.26(19) . . ?
C10 N9 Fe1 140.9(2) . . ?
C10 N9 N8 104.8(3) . . ?
N9 C10 H10 124.4 . . ?
N9 C10 C11 111.2(3) . . ?
C11 C10 H10 124.4 . . ?
C10 C11 H11 126.9 . . ?
C12 C11 C10 106.3(3) . . ?
C12 C11 H11 126.9 . . ?
N8 C12 H12 126.6 . . ?
C11 C12 N8 106.9(3) . . ?
C11 C12 H12 126.6 . . ?
N14 N13 C7 117.6(3) . . ?
C17 N13 C7 130.3(3) . . ?
C17 N13 N14 112.0(3) . . ?
N13 N14 Fe1 114.18(19) . . ?
C15 N14 Fe1 141.8(3) . . ?
C15 N14 N13 104.0(3) . . ?
N14 C15 H15 124.1 . . ?
N14 C15 C16 111.8(3) . . ?
C16 C15 H15 124.1 . . ?
C15 C16 H16 127.2 . . ?
C17 C16 C15 105.5(3) . . ?
C17 C16 H16 127.2 . . ?
N13 C17 C16 106.8(3) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.23(16) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 111.2(3) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 111.6(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 121.1(2) . . ?
C27 N22 Fe1 120.8(2) . . ?
C27 N22 C23 118.0(3) . . ?
N22 C23 C24 124.1(3) . . ?
N22 C23 N28 112.2(3) . . ?
C24 C23 N28 123.7(3) . . ?
C23 C24 H24 121.6 . . ?
C23 C24 C25 116.8(3) . . ?
C25 C24 H24 121.6 . . ?
C24 C25 S38 115.2(3) . . ?
C26 C25 C24 120.1(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 123.9(3) . . ?
N22 C27 N33 112.5(3) . . ?
C26 C27 N33 123.6(3) . . ?
N29 N28 C23 118.1(3) . . ?
C32 N28 C23 130.7(3) . . ?
C32 N28 N29 111.2(3) . . ?
N28 N29 Fe1 114.50(19) . . ?
C30 N29 Fe1 140.7(2) . . ?
C30 N29 N28 104.7(3) . . ?
N29 C30 H30 124.2 . . ?
N29 C30 C31 111.6(3) . . ?
C31 C30 H30 124.2 . . ?
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(3) . . ?
C37 N33 C27 130.7(3) . . ?
C37 N33 N34 111.2(3) . . ?
N33 N34 Fe1 114.18(19) . . ?
C35 N34 Fe1 141.1(2) . . ?
C35 N34 N33 104.7(3) . . ?
N34 C35 H35 124.5 . . ?
N34 C35 C36 111.0(3) . . ?
C36 C35 H35 124.5 . . ?
C35 C36 H36 126.8 . . ?
C37 C36 C35 106.4(3) . . ?
C37 C36 H36 126.8 . . ?
N33 C37 H37 126.7 . . ?
C36 C37 N33 106.7(3) . . ?
C36 C37 H37 126.7 . . ?
C25 S38 C39A 108.3(3) . . ?
C25 S38 C39B 103.2(3) . . ?
S38 C39A H39A 110.2 . . ?
C40A C39A S38 106.6(6) . . ?
C40A C39A H39A 110.2 . . ?
C41A C39A S38 109.3(5) . . ?
C41A C39A H39A 110.2 . . ?
C41A C39A C40A 110.5(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 109.1 . . ?
C40B C39B S38 113.4(6) . . ?
C40B C39B H39B 109.1 . . ?
C40B C39B C41B 112.8(9) . . ?
C41B C39B S38 103.2(6) . . ?
C41B C39B H39B 109.1 . . ?
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 103.5(5) . . ?
F44A B42 F46A 102.0(6) . . ?
F45A B42 F43A 118.6(7) . . ?
F45A B42 F44A 117.3(8) . . ?
F45A B42 F46A 114.2(7) . . ?
F46A B42 F43A 98.3(5) . . ?
F43B B42 F44B 104.5(6) . . ?
F45B B42 F43B 102.7(6) . . ?
F45B B42 F44B 112.4(7) . . ?
F45B B42 F46B 116.4(7) . . ?
F46B B42 F43B 112.5(5) . . ?
F46B B42 F44B 107.7(6) . . ?
F43C B42 F44C 137.2(8) . . ?
F43C B42 F45C 105.5(7) . . ?
F43C B42 F46C 107.1(7) . . ?
F44C B42 F45C 98.3(6) . . ?
F44C B42 F46C 106.1(6) . . ?
F46C B42 F45C 94.1(6) . . ?
F48 B47 F49 111.6(4) . . ?
F48 B47 F50 108.7(3) . . ?
F48 B47 F51 108.6(3) . . ?
F49 B47 F50 109.2(3) . . ?
F49 B47 F51 109.0(3) . . ?
F51 B47 F50 109.6(4) . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N53A C52A H52A 109.5 . . ?
N53A C52A H52B 109.5 . . ?
N53A C52A H52C 109.5 . . ?
O54A N53A C52A 124.6(9) . . ?
O55A N53A C52A 116.0(9) . . ?
O55A N53A O54A 102.6(9) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N53B C52B H52D 109.5 . . ?
N53B C52B H52E 109.5 . . ?
N53B C52B H52F 109.5 . . ?
O54B N53B C52B 118.5(14) . . ?
O54B N53B O55B 124.5(14) . . ?
O55B N53B C52B 116.9(15) . . ?
H52G C52C H52H 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N53C C52C H52G 109.5 . . ?
N53C C52C H52H 109.5 . . ?
N53C C52C H52I 109.5 . . ?
O54C N53C C52C 113.9(19) . . ?
O54C N53C O55C 118(2) . . ?
O55C N53C C52C 112.5(19) . . ?

####################################################################### 
# 
# 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_no2190
_database_code_depnum_ccdc_archive 'CCDC 1976569'
_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 nitromethane solvate
;
_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
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                   20.2133(3)
_cell_length_b                   11.9863(2)
_cell_length_c                   15.9773(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.083(2)
_cell_angle_gamma                90.00
_cell_volume                     3798.83(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6965
_cell_measurement_temperature    190(2)
_cell_measurement_theta_min      4.28
_cell_measurement_theta_max      73.56
_exptl_absorpt_coefficient_mu    4.965
_exptl_absorpt_correction_T_min  0.354
_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    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16327
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.78
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.963
_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                5439
_reflns_number_total             7385
_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         0.494
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.061
_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     520
_refine_ls_number_reflns         7385
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0528
_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)+(0.0671P)²+1.4304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1384
_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 modelled successfuly without 
 restraints. One BF₄⁻ ion is also disordered, over three equally occupied
 orientations that share a common fully occupied B atom. The refined 
 restraints B---F = 1.38(2) and F...F = 2.25(2) Å were applied to that anion. 
 Finally, the nitromethane molecule is also disordered and was refined with 
 three sites with occupancies of 0.50, 0.25 and 0.25. These were modelled 
 with the fixed restraints C---N = 1.45(2), N---O = 1.22(2), O...O = 2.09(2) 
 and C...O = 2.32(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
 C52A-N53A = C52B-N53B = C52C-N53C
 1.45 with sigma of 0.02
 N53A-O54A = N53A-O55A = N53B-O54B = N53B-O55B = N53C-O54C = N53C-O55C
 1.22 with sigma of 0.02
 O54A-O55A = O54B-O55B = O54C-O55C
 2.09 with sigma of 0.02
 C52A-O54A = C52A-O55A = C52B-O54B = C52B-O55B = C52C-O54C = C52C-O55C
 2.3 with sigma of 0.02
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.37846 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.37846 with sigma of 0.02
 B42-F43C = B42-F44C = B42-F45C = B42-F46C
 1.37846 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.251025 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.251025 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.251025 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 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(0.34) F44A(0.34) F45A(0.34) F46A(0.34) F43B(0.33) F44B(0.33) F45B(0.33)
 F46B(0.33) F43C(0.33) F44C(0.33) F45C(0.33) F46C(0.33) C52A(0.5) H52A(0.5)
 H52B(0.5) H52C(0.5) N53A(0.5) O54A(0.5) O55A(0.5) C52B(0.25) H52D(0.25)
 H52E(0.25) H52F(0.25) N53B(0.25) O54B(0.25) O55B(0.25) C52C(0.25) H52G(0.25)
 H52H(0.25) H52I(0.25) N53C(0.25) O54C(0.25) O55C(0.25)
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), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F), C52C(H52G,H52H,H52I)
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 0.22228(2) 0.60663(4) 0.06134(3) 0.03032(14) Uani 1 1 d . . .
N2 N 0.11676(12) 0.6303(2) 0.03604(17) 0.0303(6) Uani 1 1 d . . .
C3 C 0.08855(14) 0.7072(3) -0.01959(19) 0.0296(6) Uani 1 1 d . . .
C4 C 0.02141(15) 0.7378(3) -0.0312(2) 0.0335(7) Uani 1 1 d . . .
H4 H 0.0028 0.7920 -0.0725 0.040 Uiso 1 1 calc R . .
C5 C -0.01762(15) 0.6859(3) 0.0202(2) 0.0348(7) Uani 1 1 d . . .
C6 C 0.01135(16) 0.6045(3) 0.0792(2) 0.0356(7) Uani 1 1 d . . .
H6 H -0.0144 0.5674 0.1147 0.043 Uiso 1 1 calc R . .
C7 C 0.07802(15) 0.5810(3) 0.0837(2) 0.0325(7) Uani 1 1 d . . .
N8 N 0.13451(12) 0.7565(2) -0.06396(17) 0.0310(6) Uani 1 1 d . . .
N9 N 0.20171(12) 0.7331(2) -0.03627(18) 0.0355(6) Uani 1 1 d . . .
C10 C 0.23324(17) 0.7963(3) -0.0836(2) 0.0445(9) Uani 1 1 d . . .
H10 H 0.2808 0.7990 -0.0786 0.053 Uiso 1 1 calc R . .
C11 C 0.18763(19) 0.8587(3) -0.1423(3) 0.0478(9) Uani 1 1 d . . .
H11 H 0.1981 0.9094 -0.1835 0.057 Uiso 1 1 calc R . .
C12 C 0.12568(18) 0.8324(3) -0.1286(2) 0.0406(8) Uani 1 1 d . . .
H12 H 0.0840 0.8613 -0.1583 0.049 Uiso 1 1 calc R . .
N13 N 0.11335(13) 0.5014(2) 0.14084(18) 0.0358(6) Uani 1 1 d . . .
N14 N 0.18110(13) 0.4904(2) 0.14419(18) 0.0375(6) Uani 1 1 d . . .
C15 C 0.1989(2) 0.4070(3) 0.1984(2) 0.0471(9) Uani 1 1 d . . .
H15 H 0.2437 0.3796 0.2141 0.057 Uiso 1 1 calc R . .
C16 C 0.1444(2) 0.3641(3) 0.2298(3) 0.0532(10) Uani 1 1 d . . .
H16 H 0.1448 0.3047 0.2692 0.064 Uiso 1 1 calc R . .
C17 C 0.0902(2) 0.4260(3) 0.1914(2) 0.0460(9) Uani 1 1 d . . .
H17 H 0.0450 0.4177 0.1989 0.055 Uiso 1 1 calc R . .
S18 S -0.10323(4) 0.71109(8) 0.01610(6) 0.0451(2) Uani 1 1 d . . .
C19 C -0.12063(16) 0.8429(3) -0.0406(2) 0.0426(8) Uani 1 1 d . . .
H19 H -0.1041 0.8391 -0.0956 0.051 Uiso 1 1 calc R . .
C20 C -0.0865(2) 0.9392(4) 0.0125(3) 0.0592(11) Uani 1 1 d . . .
H20A H -0.0977 1.0092 -0.0187 0.089 Uiso 1 1 calc R . .
H20B H -0.0376 0.9282 0.0236 0.089 Uiso 1 1 calc R . .
H20C H -0.1023 0.9423 0.0667 0.089 Uiso 1 1 calc R . .
C21 C -0.19705(19) 0.8553(4) -0.0590(3) 0.0658(13) Uani 1 1 d . . .
H21A H -0.2133 0.8589 -0.0052 0.099 Uiso 1 1 calc R . .
H21B H -0.2174 0.7910 -0.0923 0.099 Uiso 1 1 calc R . .
H21C H -0.2096 0.9239 -0.0916 0.099 Uiso 1 1 calc R . .
N22 N 0.32598(12) 0.5840(2) 0.10952(17) 0.0307(6) Uani 1 1 d . . .
C23 C 0.36129(15) 0.5073(3) 0.0767(2) 0.0313(7) Uani 1 1 d . . .
C24 C 0.42750(16) 0.4825(3) 0.1088(2) 0.0369(7) Uani 1 1 d . . .
H24 H 0.4510 0.4271 0.0836 0.044 Uiso 1 1 calc R . .
C25 C 0.45899(16) 0.5432(3) 0.1810(2) 0.0393(8) Uani 1 1 d . A .
C26 C 0.42351(16) 0.6262(3) 0.2148(2) 0.0389(8) Uani 1 1 d . . .
H26 H 0.4442 0.6700 0.2622 0.047 Uiso 1 1 calc R . .
C27 C 0.35694(15) 0.6419(3) 0.1763(2) 0.0318(7) Uani 1 1 d . . .
N28 N 0.32276(12) 0.4539(2) 0.00486(17) 0.0331(6) Uani 1 1 d . . .
N29 N 0.25633(12) 0.4820(2) -0.01868(17) 0.0345(6) Uani 1 1 d . . .
C30 C 0.23437(17) 0.4242(3) -0.0888(2) 0.0415(8) Uani 1 1 d . . .
H30 H 0.1893 0.4263 -0.1199 0.050 Uiso 1 1 calc R . .
C31 C 0.2852(2) 0.3600(3) -0.1116(2) 0.0483(9) Uani 1 1 d . . .
H31 H 0.2819 0.3119 -0.1595 0.058 Uiso 1 1 calc R . .
C32 C 0.34110(19) 0.3807(3) -0.0507(2) 0.0459(9) Uani 1 1 d . . .
H32 H 0.3847 0.3495 -0.0478 0.055 Uiso 1 1 calc R . .
N33 N 0.31510(13) 0.7226(2) 0.20353(17) 0.0336(6) Uani 1 1 d . . .
N34 N 0.24968(13) 0.7301(2) 0.15971(18) 0.0356(6) Uani 1 1 d . . .
C35 C 0.22386(19) 0.8152(3) 0.1952(2) 0.0447(9) Uani 1 1 d . . .
H35 H 0.1789 0.8413 0.1783 0.054 Uiso 1 1 calc R . .
C36 C 0.2715(2) 0.8615(3) 0.2610(3) 0.0489(9) Uani 1 1 d . . .
H36 H 0.2650 0.9230 0.2961 0.059 Uiso 1 1 calc R . .
C37 C 0.32859(18) 0.8015(3) 0.2648(2) 0.0424(8) Uani 1 1 d . . .
H37 H 0.3702 0.8127 0.3032 0.051 Uiso 1 1 calc R . .
S38 S 0.54190(4) 0.50438(10) 0.22275(7) 0.0600(3) Uani 1 1 d . . .
C39A C 0.5695(4) 0.5797(7) 0.3199(5) 0.0343(17) Uiso 0.50 1 d P A 1
H39A H 0.5322 0.5847 0.3528 0.041 Uiso 0.50 1 calc PR A 1
C40A C 0.5891(5) 0.6961(9) 0.2945(7) 0.057(2) Uiso 0.50 1 d P A 1
H40A H 0.5496 0.7330 0.2607 0.085 Uiso 0.50 1 calc PR A 1
H40B H 0.6246 0.6900 0.2607 0.085 Uiso 0.50 1 calc PR A 1
H40C H 0.6058 0.7400 0.3460 0.085 Uiso 0.50 1 calc PR A 1
C41A C 0.6296(4) 0.5216(7) 0.3722(5) 0.0432(17) Uiso 0.50 1 d P A 1
H41A H 0.6162 0.4471 0.3881 0.065 Uiso 0.50 1 calc PR A 1
H41B H 0.6464 0.5650 0.4239 0.065 Uiso 0.50 1 calc PR A 1
H41C H 0.6651 0.5147 0.3386 0.065 Uiso 0.50 1 calc PR A 1
C39B C 0.5718(4) 0.6174(8) 0.3024(5) 0.0413(19) Uiso 0.50 1 d P A 2
H39B H 0.5378 0.6274 0.3398 0.050 Uiso 0.50 1 calc PR A 2
C40B C 0.5824(5) 0.7265(9) 0.2623(7) 0.066(3) Uiso 0.50 1 d P A 2
H40D H 0.5394 0.7535 0.2294 0.099 Uiso 0.50 1 calc PR A 2
H40E H 0.6146 0.7170 0.2242 0.099 Uiso 0.50 1 calc PR A 2
H40F H 0.6002 0.7808 0.3068 0.099 Uiso 0.50 1 calc PR A 2
C41B C 0.6353(5) 0.5681(10) 0.3546(7) 0.067(3) Uiso 0.50 1 d P A 2
H41D H 0.6248 0.4965 0.3787 0.100 Uiso 0.50 1 calc PR A 2
H41E H 0.6539 0.6194 0.4010 0.100 Uiso 0.50 1 calc PR A 2
H41F H 0.6685 0.5564 0.3181 0.100 Uiso 0.50 1 calc PR A 2
B42 B 0.4458(2) 0.7648(4) 0.4791(3) 0.0520(11) Uani 1 1 d D . .
F43A F 0.5000(3) 0.8299(6) 0.5251(5) 0.0357(16) Uiso 0.34 1 d PD B 1
F44A F 0.3948(4) 0.8460(7) 0.4512(5) 0.0359(17) Uiso 0.34 1 d PD B 1
F45A F 0.4284(7) 0.6740(9) 0.5148(8) 0.102(4) Uiso 0.34 1 d PD B 1
F46A F 0.4721(4) 0.7459(7) 0.4041(5) 0.057(2) Uiso 0.34 1 d PD B 1
F43B F 0.5017(3) 0.7991(7) 0.5424(5) 0.045(2) Uiso 0.33 1 d PD B 2
F44B F 0.4153(5) 0.8672(7) 0.4443(6) 0.070(3) Uiso 0.33 1 d PD B 2
F45B F 0.4068(5) 0.7111(9) 0.5239(7) 0.083(3) Uiso 0.33 1 d PD B 2
F46B F 0.4649(4) 0.7076(7) 0.4160(4) 0.0433(18) Uiso 0.33 1 d PD B 2
F43C F 0.5086(5) 0.7882(11) 0.4973(8) 0.108(4) Uiso 0.33 1 d PD B 3
F44C F 0.3888(4) 0.8174(8) 0.4671(6) 0.058(3) Uiso 0.33 1 d PD B 3
F45C F 0.4328(5) 0.6910(8) 0.5509(6) 0.067(2) Uiso 0.33 1 d PD B 3
F46C F 0.4363(6) 0.6744(9) 0.4153(6) 0.098(4) Uiso 0.33 1 d PD B 3
B47 B 0.0758(2) 0.9945(5) 0.2286(3) 0.0522(12) Uani 1 1 d . . .
F48 F 0.13730(12) 1.0444(3) 0.23006(17) 0.0766(8) Uani 1 1 d . . .
F49 F 0.02353(13) 1.0684(3) 0.20420(19) 0.0825(9) Uani 1 1 d . . .
F50 F 0.07435(13) 0.9540(2) 0.30945(16) 0.0692(7) Uani 1 1 d . . .
F51 F 0.06905(15) 0.9072(3) 0.1712(2) 0.0911(10) Uani 1 1 d . . .
C52A C 0.5766(5) 0.5598(12) 0.5691(8) 0.067(3) Uiso 0.50 1 d PD C 1
H52A H 0.5446 0.5263 0.6007 0.101 Uiso 0.50 1 calc PR C 1
H52B H 0.5755 0.5186 0.5159 0.101 Uiso 0.50 1 calc PR C 1
H52C H 0.5643 0.6378 0.5560 0.101 Uiso 0.50 1 calc PR C 1
N53A N 0.6433(4) 0.5549(7) 0.6199(6) 0.044(2) Uiso 0.50 1 d PD C 1
O54A O 0.6666(4) 0.4736(8) 0.6655(6) 0.104(3) Uiso 0.50 1 d PD C 1
O55A O 0.6891(5) 0.5782(11) 0.5837(7) 0.105(4) Uiso 0.50 1 d PD C 1
C52B C 0.5657(8) 0.549(2) 0.5950(13) 0.054(5) Uiso 0.25 1 d PD D 2
H52D H 0.5659 0.5156 0.5390 0.081 Uiso 0.25 1 calc PR D 2
H52E H 0.5433 0.6217 0.5875 0.081 Uiso 0.25 1 calc PR D 2
H52F H 0.5414 0.4998 0.6278 0.081 Uiso 0.25 1 calc PR D 2
N53B N 0.6352(7) 0.5632(15) 0.6410(10) 0.041(4) Uiso 0.25 1 d PD D 2
O54B O 0.6447(6) 0.6110(11) 0.7048(7) 0.051(3) Uiso 0.25 1 d PD D 2
O55B O 0.6788(9) 0.5211(19) 0.6085(13) 0.114(7) Uiso 0.25 1 d PD D 2
C52C C 0.5690(9) 0.585(2) 0.5876(16) 0.069(8) Uiso 0.25 1 d PD E 3
H52G H 0.5584 0.6449 0.5454 0.104 Uiso 0.25 1 calc PR E 3
H52H H 0.5347 0.5831 0.6233 0.104 Uiso 0.25 1 calc PR E 3
H52I H 0.5697 0.5134 0.5583 0.104 Uiso 0.25 1 calc PR E 3
N53C N 0.6374(11) 0.606(3) 0.6430(14) 0.147(14) Uiso 0.25 1 d PD E 3
O54C O 0.6488(7) 0.5562(14) 0.7056(8) 0.066(4) Uiso 0.25 1 d PD E 3
O55C O 0.6809(8) 0.6152(16) 0.6025(11) 0.084(5) Uiso 0.25 1 d PD E 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 2.112(2) . ?
Fe1 N9 2.157(3) . ?
Fe1 N14 2.193(3) . ?
Fe1 N22 2.107(2) . ?
Fe1 N29 2.163(3) . ?
Fe1 N34 2.152(3) . ?
N2 C3 1.330(4) . ?
N2 C7 1.331(4) . ?
C3 C4 1.384(4) . ?
C3 N8 1.403(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C5 C6 1.404(5) . ?
C5 S18 1.745(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(4) . ?
C7 N13 1.415(4) . ?
N8 N9 1.374(3) . ?
N8 C12 1.361(4) . ?
N9 C10 1.318(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.349(5) . ?
C12 H12 0.9500 . ?
N13 N14 1.366(4) . ?
N13 C17 1.354(5) . ?
N14 C15 1.327(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(5) . ?
C17 H17 0.9500 . ?
S18 C19 1.821(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.517(6) . ?
C19 C21 1.523(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 1.332(4) . ?
N22 C27 1.325(4) . ?
C23 C24 1.371(4) . ?
C23 N28 1.411(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.408(5) . ?
C25 C26 1.395(5) . ?
C25 S38 1.744(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(4) . ?
C27 N33 1.407(4) . ?
N28 N29 1.365(3) . ?
N28 C32 1.349(4) . ?
N29 C30 1.319(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.365(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.375(4) . ?
N33 C37 1.351(4) . ?
N34 C35 1.323(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.351(5) . ?
C37 H37 0.9500 . ?
S38 C39A 1.790(7) . ?
S38 C39B 1.877(8) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.526(12) . ?
C39A C41A 1.505(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(14) . ?
C39B C41B 1.511(13) . ?
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 1.428(7) . ?
B42 F44A 1.426(8) . ?
B42 F45A 1.308(10) . ?
B42 F46A 1.419(8) . ?
B42 F43B 1.425(8) . ?
B42 F44B 1.437(9) . ?
B42 F45B 1.328(9) . ?
B42 F46B 1.335(8) . ?
B42 F43C 1.277(10) . ?
B42 F44C 1.295(8) . ?
B42 F45C 1.510(9) . ?
B42 F46C 1.475(10) . ?
B47 F48 1.375(5) . ?
B47 F49 1.378(5) . ?
B47 F50 1.386(5) . ?
B47 F51 1.380(6) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52A N53A 1.434(10) . ?
N53A O54A 1.253(10) . ?
N53A O55A 1.215(12) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C52B N53B 1.464(14) . ?
N53B O54B 1.153(14) . ?
N53B O55B 1.217(15) . ?
C52C H52G 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C N53C 1.513(18) . ?
N53C O54C 1.152(18) . ?
N53C O55C 1.192(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 73.75(10) . . ?
N2 Fe1 N14 73.41(10) . . ?
N2 Fe1 N29 113.82(10) . . ?
N2 Fe1 N34 98.98(10) . . ?
N9 Fe1 N14 147.14(10) . . ?
N9 Fe1 N29 95.57(11) . . ?
N22 Fe1 N2 169.82(11) . . ?
N22 Fe1 N9 113.23(10) . . ?
N22 Fe1 N14 99.45(10) . . ?
N22 Fe1 N29 73.74(10) . . ?
N22 Fe1 N34 73.93(10) . . ?
N29 Fe1 N14 96.81(11) . . ?
N34 Fe1 N9 91.82(11) . . ?
N34 Fe1 N14 94.03(11) . . ?
N34 Fe1 N29 147.15(10) . . ?
C3 N2 Fe1 120.6(2) . . ?
C3 N2 C7 117.8(3) . . ?
C7 N2 Fe1 121.0(2) . . ?
N2 C3 C4 123.9(3) . . ?
N2 C3 N8 112.9(2) . . ?
C4 C3 N8 123.2(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 124.8(3) . . ?
C6 C5 S18 115.3(3) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.3(3) . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C6 124.2(3) . . ?
N2 C7 N13 112.9(3) . . ?
C6 C7 N13 122.9(3) . . ?
N9 N8 C3 117.4(3) . . ?
C12 N8 C3 131.4(3) . . ?
C12 N8 N9 111.0(3) . . ?
N8 N9 Fe1 114.69(19) . . ?
C10 N9 Fe1 140.5(2) . . ?
C10 N9 N8 104.7(3) . . ?
N9 C10 H10 124.4 . . ?
N9 C10 C11 111.3(3) . . ?
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 106.8(3) . . ?
C11 C12 H12 126.6 . . ?
N14 N13 C7 117.9(3) . . ?
C17 N13 C7 130.2(3) . . ?
C17 N13 N14 111.7(3) . . ?
N13 N14 Fe1 114.1(2) . . ?
C15 N14 Fe1 141.8(3) . . ?
C15 N14 N13 104.0(3) . . ?
N14 C15 H15 123.9 . . ?
N14 C15 C16 112.2(3) . . ?
C16 C15 H15 123.9 . . ?
C15 C16 H16 127.5 . . ?
C17 C16 C15 105.1(3) . . ?
C17 C16 H16 127.5 . . ?
N13 C17 C16 106.9(3) . . ?
N13 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C5 S18 C19 105.32(16) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 111.0(3) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 111.6(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 121.1(2) . . ?
C27 N22 Fe1 120.7(2) . . ?
C27 N22 C23 118.2(3) . . ?
N22 C23 C24 124.2(3) . . ?
N22 C23 N28 112.3(3) . . ?
C24 C23 N28 123.5(3) . . ?
C23 C24 H24 121.7 . . ?
C23 C24 C25 116.7(3) . . ?
C25 C24 H24 121.7 . . ?
C24 C25 S38 115.2(3) . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 S38 124.7(3) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.0(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 118.2(3) . . ?
C32 N28 C23 130.6(3) . . ?
C32 N28 N29 111.0(3) . . ?
N28 N29 Fe1 114.52(19) . . ?
C30 N29 Fe1 140.4(2) . . ?
C30 N29 N28 104.9(3) . . ?
N29 C30 H30 124.2 . . ?
N29 C30 C31 111.6(3) . . ?
C31 C30 H30 124.2 . . ?
C30 C31 H31 127.3 . . ?
C32 C31 C30 105.4(3) . . ?
C32 C31 H31 127.3 . . ?
N28 C32 C31 107.0(3) . . ?
N28 C32 H32 126.5 . . ?
C31 C32 H32 126.5 . . ?
N34 N33 C27 117.6(3) . . ?
C37 N33 C27 130.9(3) . . ?
C37 N33 N34 111.3(3) . . ?
N33 N34 Fe1 114.47(19) . . ?
C35 N34 Fe1 140.9(2) . . ?
C35 N34 N33 104.6(3) . . ?
N34 C35 H35 124.5 . . ?
N34 C35 C36 111.0(3) . . ?
C36 C35 H35 124.5 . . ?
C35 C36 H36 126.8 . . ?
C37 C36 C35 106.4(3) . . ?
C37 C36 H36 126.8 . . ?
N33 C37 H37 126.6 . . ?
C36 C37 N33 106.8(3) . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39A 108.3(3) . . ?
C25 S38 C39B 103.1(3) . . ?
S38 C39A H39A 110.2 . . ?
C40A C39A S38 106.5(6) . . ?
C40A C39A H39A 110.2 . . ?
C41A C39A S38 109.4(5) . . ?
C41A C39A H39A 110.2 . . ?
C41A C39A C40A 110.3(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 108.9 . . ?
C40B C39B S38 113.3(6) . . ?
C40B C39B H39B 108.9 . . ?
C40B C39B C41B 113.8(9) . . ?
C41B C39B S38 102.7(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 . . ?
F44A B42 F43A 102.9(5) . . ?
F45A B42 F43A 118.4(7) . . ?
F45A B42 F44A 117.7(8) . . ?
F45A B42 F46A 114.3(7) . . ?
F46A B42 F43A 98.5(5) . . ?
F46A B42 F44A 102.1(6) . . ?
F43B B42 F44B 104.5(6) . . ?
F45B B42 F43B 103.3(7) . . ?
F45B B42 F44B 111.5(7) . . ?
F45B B42 F46B 116.5(7) . . ?
F46B B42 F43B 112.3(5) . . ?
F46B B42 F44B 108.1(6) . . ?
F43C B42 F44C 138.0(8) . . ?
F43C B42 F45C 105.4(7) . . ?
F43C B42 F46C 108.1(7) . . ?
F44C B42 F45C 96.8(6) . . ?
F44C B42 F46C 105.2(6) . . ?
F46C B42 F45C 94.4(6) . . ?
F48 B47 F49 111.5(4) . . ?
F48 B47 F50 108.5(3) . . ?
F48 B47 F51 108.4(3) . . ?
F49 B47 F50 109.6(3) . . ?
F49 B47 F51 109.1(4) . . ?
F51 B47 F50 109.7(4) . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N53A C52A H52A 109.5 . . ?
N53A C52A H52B 109.5 . . ?
N53A C52A H52C 109.5 . . ?
O54A N53A C52A 124.6(9) . . ?
O55A N53A C52A 116.1(9) . . ?
O55A N53A O54A 102.7(9) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N53B C52B H52D 109.5 . . ?
N53B C52B H52E 109.5 . . ?
N53B C52B H52F 109.5 . . ?
O54B N53B C52B 118.8(13) . . ?
O54B N53B O55B 125.0(14) . . ?
O55B N53B C52B 116.2(14) . . ?
H52G C52C H52H 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N53C C52C H52G 109.5 . . ?
N53C C52C H52H 109.5 . . ?
N53C C52C H52I 109.5 . . ?
O54C N53C C52C 115.3(19) . . ?
O54C N53C O55C 118(2) . . ?
O55C N53C C52C 112.5(19) . . ?

####################################################################### 
# 
# 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_acet130
_database_code_depnum_ccdc_archive 'CCDC 1976575'
_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 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                   19.9120(3)
_cell_length_b                   11.7601(2)
_cell_length_c                   16.2542(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.143(2)
_cell_angle_gamma                90.00
_cell_volume                     3734.44(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4507
_cell_measurement_temperature    130(2)
_cell_measurement_theta_min      4.48
_cell_measurement_theta_max      72.26
_exptl_absorpt_coefficient_mu    5.003
_exptl_absorpt_correction_T_min  0.830
_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    1.501
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12044
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.68
_diffrn_reflns_theta_min         4.53
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.951
_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                5834
_reflns_number_total             7180
_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         1.206
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7180
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0723
_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)+(0.1055P)²+6.4713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2025
_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. The BF₄⁻ ion 
 B42-F46 is also disordered over two orientations. The refined restraints 
 B---F = 1.39(2) and F...F = 2.27(2) Å were applied to that residue. 
 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. The highest residual Fourier peak of
 +1.2 e.Å⁻³ lies within the disordered anion.
;
_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
 1.38569 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38569 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.262832 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.262832 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)=FVAR(1)
 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) B42A(0.6) F43A(0.6)
 F44A(0.6) F45A(0.6) F46A(0.6) B42B(0.4) F43B(0.4) F44B(0.4) F45B(0.4)
 F46B(0.4) O52A(0.2) C53A(0.2) C54A(0.2) H54A(0.2) H54B(0.2) H54C(0.2)
 C55A(0.2) H55A(0.2) H55B(0.2) H55C(0.2) O52B(0.35) C53B(0.35) C54B(0.35)
 H54D(0.35) H54E(0.35) H54F(0.35) C55B(0.35) H55D(0.35) H55E(0.35) H55F(0.35)
 O52C(0.2) C53C(0.2) C54C(0.2) H54G(0.2) H54H(0.2) H54I(0.2) C55C(0.2)
 H55G(0.2) H55H(0.2) H55I(0.2)
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 0.22550(3) 0.61603(6) 0.06525(4) 0.03061(19) Uani 1 1 d . B .
N2 N 0.12711(17) 0.6340(3) 0.0356(2) 0.0314(7) Uani 1 1 d . . .
C3 C 0.0994(2) 0.7102(3) -0.0218(2) 0.0316(8) Uani 1 1 d . . .
C4 C 0.0308(2) 0.7388(3) -0.0368(2) 0.0328(8) Uani 1 1 d . . .
H4 H 0.0123 0.7924 -0.0788 0.039 Uiso 1 1 calc R . .
C5 C -0.0103(2) 0.6855(4) 0.0125(3) 0.0359(9) Uani 1 1 d . . .
C6 C 0.0186(2) 0.6057(3) 0.0740(3) 0.0364(9) Uani 1 1 d . . .
H6 H -0.0084 0.5688 0.1082 0.044 Uiso 1 1 calc R . .
C7 C 0.0868(2) 0.5835(3) 0.0823(3) 0.0333(8) Uani 1 1 d . . .
N8 N 0.14948(18) 0.7580(3) -0.0611(2) 0.0357(8) Uani 1 1 d . . .
N9 N 0.21757(18) 0.7325(3) -0.0265(2) 0.0399(8) Uani 1 1 d . . .
C10 C 0.2552(2) 0.7942(5) -0.0691(3) 0.0480(11) Uani 1 1 d . . .
H10 H 0.3038 0.7950 -0.0589 0.058 Uiso 1 1 calc R . .
C11 C 0.2125(3) 0.8582(5) -0.1316(4) 0.0552(14) Uani 1 1 d . . .
H11 H 0.2267 0.9082 -0.1709 0.066 Uiso 1 1 calc R . .
C12 C 0.1465(3) 0.8343(4) -0.1248(3) 0.0457(11) Uani 1 1 d . . .
H12 H 0.1061 0.8651 -0.1582 0.055 Uiso 1 1 calc R . .
N13 N 0.1249(2) 0.5090(3) 0.1415(2) 0.0394(8) Uani 1 1 d . . .
N14 N 0.19423(19) 0.5050(3) 0.1441(2) 0.0419(9) Uani 1 1 d . . .
C15 C 0.2174(3) 0.4244(5) 0.1991(3) 0.0561(14) Uani 1 1 d . . .
H15 H 0.2640 0.4025 0.2147 0.067 Uiso 1 1 calc R . .
C16 C 0.1637(3) 0.3762(5) 0.2310(4) 0.0626(16) Uani 1 1 d . . .
H16 H 0.1670 0.3160 0.2706 0.075 Uiso 1 1 calc R . .
C17 C 0.1052(3) 0.4326(4) 0.1941(3) 0.0527(12) Uani 1 1 d . . .
H17 H 0.0601 0.4203 0.2036 0.063 Uiso 1 1 calc R . .
S18 S -0.09791(5) 0.70806(10) 0.00360(8) 0.0454(3) Uani 1 1 d . . .
C19 C -0.1140(2) 0.8481(4) -0.0445(3) 0.0378(9) Uani 1 1 d . . .
H19 H -0.0933 0.8518 -0.0959 0.045 Uiso 1 1 calc R . .
C20 C -0.0837(3) 0.9408(4) 0.0157(4) 0.0537(12) Uani 1 1 d . . .
H20A H -0.0924 1.0150 -0.0118 0.081 Uiso 1 1 calc R . .
H20B H -0.0342 0.9291 0.0324 0.081 Uiso 1 1 calc R . .
H20C H -0.1047 0.9385 0.0654 0.081 Uiso 1 1 calc R . .
C21 C -0.1914(2) 0.8584(5) -0.0697(4) 0.0585(14) Uani 1 1 d . . .
H21A H -0.2120 0.8506 -0.0199 0.088 Uiso 1 1 calc R . .
H21B H -0.2089 0.7985 -0.1101 0.088 Uiso 1 1 calc R . .
H21C H -0.2032 0.9330 -0.0955 0.088 Uiso 1 1 calc R . .
N22 N 0.32294(17) 0.6037(3) 0.1070(2) 0.0311(7) Uani 1 1 d . B .
C23 C 0.3607(2) 0.5274(4) 0.0755(3) 0.0339(9) Uani 1 1 d . . .
C24 C 0.4294(2) 0.5134(4) 0.1046(3) 0.0396(9) Uani 1 1 d . B .
H24 H 0.4551 0.4593 0.0801 0.048 Uiso 1 1 calc R . .
C25 C 0.4604(2) 0.5814(4) 0.1717(3) 0.0423(10) Uani 1 1 d D . .
C26 C 0.4218(2) 0.6618(4) 0.2057(3) 0.0389(9) Uani 1 1 d . B .
H26 H 0.4420 0.7095 0.2509 0.047 Uiso 1 1 calc R . .
C27 C 0.3533(2) 0.6686(4) 0.1708(2) 0.0327(8) Uani 1 1 d . . .
N28 N 0.31953(18) 0.4671(4) 0.0094(2) 0.0416(9) Uani 1 1 d . . .
N29 N 0.25097(18) 0.4961(3) -0.0096(2) 0.0389(8) Uani 1 1 d . . .
C30 C 0.2243(3) 0.4355(5) -0.0766(3) 0.0462(11) Uani 1 1 d . . .
H30 H 0.1775 0.4371 -0.1038 0.055 Uiso 1 1 calc R . .
C31 C 0.2746(3) 0.3695(5) -0.1011(3) 0.0568(14) Uani 1 1 d . . .
H31 H 0.2687 0.3189 -0.1475 0.068 Uiso 1 1 calc R . .
C32 C 0.3349(3) 0.3911(5) -0.0456(4) 0.0571(14) Uani 1 1 d . . .
H32 H 0.3785 0.3586 -0.0461 0.069 Uiso 1 1 calc R . .
N33 N 0.30604(19) 0.7437(3) 0.1952(2) 0.0369(8) Uani 1 1 d . B .
N34 N 0.23954(19) 0.7369(3) 0.1524(2) 0.0367(8) Uani 1 1 d . . .
C35 C 0.2063(3) 0.8189(4) 0.1845(3) 0.0490(12) Uani 1 1 d . B .
H35 H 0.1589 0.8349 0.1672 0.059 Uiso 1 1 calc R . .
C36 C 0.2504(3) 0.8779(5) 0.2465(4) 0.0633(15) Uani 1 1 d . . .
H36 H 0.2390 0.9401 0.2784 0.076 Uiso 1 1 calc R B .
C37 C 0.3133(3) 0.8292(4) 0.2527(3) 0.0535(13) Uani 1 1 d . B .
H37 H 0.3542 0.8508 0.2898 0.064 Uiso 1 1 calc R . .
S38A S 0.54759(9) 0.5694(3) 0.20150(15) 0.0465(5) Uani 0.67 1 d PD A .
C39A C 0.5727(8) 0.6990(13) 0.2629(11) 0.067(5) Uiso 0.34 1 d PD A 1
H39A H 0.5417 0.7091 0.3039 0.080 Uiso 0.34 1 calc PR A 1
C40A C 0.5699(11) 0.8084(17) 0.2084(13) 0.080(6) Uiso 0.34 1 d PD A 1
H40A H 0.5225 0.8226 0.1803 0.120 Uiso 0.34 1 calc PR A 1
H40B H 0.5986 0.7982 0.1663 0.120 Uiso 0.34 1 calc PR A 1
H40C H 0.5867 0.8732 0.2444 0.120 Uiso 0.34 1 calc PR A 1
C41A C 0.6440(8) 0.6776(16) 0.3103(11) 0.063(4) Uiso 0.34 1 d PD A 1
H41A H 0.6443 0.6096 0.3452 0.095 Uiso 0.34 1 calc PR A 1
H41B H 0.6597 0.7432 0.3461 0.095 Uiso 0.34 1 calc PR A 1
H41C H 0.6747 0.6660 0.2706 0.095 Uiso 0.34 1 calc PR A 1
C39B C 0.5708(6) 0.6417(13) 0.2996(8) 0.037(3) Uiso 0.33 1 d PD A 2
H39B H 0.5377 0.6331 0.3383 0.045 Uiso 0.33 1 calc PR A 2
C40B C 0.5745(12) 0.7622(17) 0.2624(15) 0.083(6) Uiso 0.33 1 d PD A 2
H40D H 0.5282 0.7886 0.2384 0.125 Uiso 0.33 1 calc PR A 2
H40E H 0.6019 0.7598 0.2184 0.125 Uiso 0.33 1 calc PR A 2
H40F H 0.5957 0.8145 0.3068 0.125 Uiso 0.33 1 calc PR A 2
C41B C 0.6437(8) 0.6085(16) 0.3364(12) 0.062(4) Uiso 0.33 1 d PD A 2
H41D H 0.6446 0.5309 0.3585 0.093 Uiso 0.33 1 calc PR A 2
H41E H 0.6625 0.6610 0.3819 0.093 Uiso 0.33 1 calc PR A 2
H41F H 0.6714 0.6121 0.2927 0.093 Uiso 0.33 1 calc PR A 2
S38C S 0.5483(3) 0.5324(4) 0.2181(3) 0.0386(13) Uiso 0.33 1 d PD B 3
C39C C 0.5706(6) 0.6058(12) 0.3195(8) 0.037(3) Uiso 0.33 1 d PD B 3
H39C H 0.5311 0.6051 0.3492 0.044 Uiso 0.33 1 calc PR B 3
C40C C 0.5979(13) 0.7290(15) 0.3139(17) 0.092(7) Uiso 0.33 1 d PD B 3
H40G H 0.5615 0.7768 0.2823 0.138 Uiso 0.33 1 calc PR B 3
H40H H 0.6369 0.7279 0.2853 0.138 Uiso 0.33 1 calc PR B 3
H40I H 0.6124 0.7599 0.3705 0.138 Uiso 0.33 1 calc PR B 3
C41C C 0.6286(10) 0.5347(17) 0.3660(13) 0.079(6) Uiso 0.33 1 d PD B 3
H41G H 0.6125 0.4570 0.3720 0.119 Uiso 0.33 1 calc PR B 3
H41H H 0.6452 0.5675 0.4216 0.119 Uiso 0.33 1 calc PR B 3
H41I H 0.6660 0.5334 0.3345 0.119 Uiso 0.33 1 calc PR B 3
B42A B 0.4463(5) 0.7637(11) 0.4565(6) 0.047(3) Uiso 0.60 1 d PD C 1
F43A F 0.5168(3) 0.7755(6) 0.4817(4) 0.0722(16) Uiso 0.60 1 d PD C 1
F44A F 0.4205(4) 0.8726(6) 0.4286(5) 0.070(2) Uiso 0.60 1 d PD C 1
F45A F 0.4173(3) 0.7306(5) 0.5230(3) 0.0390(12) Uiso 0.60 1 d PD C 1
F46A F 0.4305(4) 0.6871(6) 0.3935(4) 0.0865(19) Uiso 0.60 1 d PD C 1
B42B B 0.4476(8) 0.7911(15) 0.4600(10) 0.058(6) Uiso 0.40 1 d PD D 2
F43B F 0.5099(4) 0.8194(8) 0.5088(6) 0.065(2) Uiso 0.40 1 d PD D 2
F44B F 0.3990(6) 0.8728(10) 0.4360(8) 0.089(4) Uiso 0.40 1 d PD D 2
F45B F 0.4184(8) 0.7089(13) 0.5081(10) 0.116(7) Uiso 0.40 1 d PD D 2
F46B F 0.4620(9) 0.7420(16) 0.3889(9) 0.165(7) Uiso 0.40 1 d PD D 2
B47 B 0.0666(3) 1.0141(5) 0.2356(3) 0.0453(12) Uani 1 1 d . . .
F48 F 0.12588(18) 1.0763(4) 0.2462(2) 0.0795(12) Uani 1 1 d . . .
F49 F 0.00964(17) 1.0840(3) 0.2149(2) 0.0668(9) Uani 1 1 d . . .
F50 F 0.06396(16) 0.9577(3) 0.31022(18) 0.0556(7) Uani 1 1 d . . .
F51 F 0.06565(17) 0.9373(4) 0.1716(2) 0.0726(10) Uani 1 1 d . . .
O52A O 0.6667(15) 0.577(3) 0.641(2) 0.125(12) Uiso 0.20 1 d PD E 1
C53A C 0.6242(15) 0.529(4) 0.5882(19) 0.086(12) Uiso 0.20 1 d PD E 1
C54A C 0.5483(13) 0.531(4) 0.598(2) 0.079(10) Uiso 0.20 1 d PD E 1
H54A H 0.5418 0.5905 0.6380 0.119 Uiso 0.20 1 calc PR E 1
H54B H 0.5363 0.4570 0.6190 0.119 Uiso 0.20 1 calc PR E 1
H54C H 0.5188 0.5463 0.5436 0.119 Uiso 0.20 1 calc PR E 1
C55A C 0.632(2) 0.549(5) 0.4963(19) 0.115(16) Uiso 0.20 1 d PD E 1
H55A H 0.6795 0.5380 0.4915 0.173 Uiso 0.20 1 calc PR E 1
H55B H 0.6172 0.6264 0.4793 0.173 Uiso 0.20 1 calc PR E 1
H55C H 0.6027 0.4943 0.4599 0.173 Uiso 0.20 1 calc PR E 1
O52B O 0.6534(9) 0.5276(19) 0.6860(11) 0.117(6) Uiso 0.35 1 d PD F 2
C53B C 0.6132(9) 0.5565(19) 0.6221(12) 0.076(5) Uiso 0.35 1 d PD F 2
C54B C 0.6331(12) 0.558(3) 0.5381(13) 0.102(8) Uiso 0.35 1 d PD F 2
H54D H 0.6830 0.5522 0.5452 0.153 Uiso 0.35 1 calc PR F 2
H54E H 0.6178 0.6295 0.5094 0.153 Uiso 0.35 1 calc PR F 2
H54F H 0.6116 0.4939 0.5046 0.153 Uiso 0.35 1 calc PR F 2
C55B C 0.5381(8) 0.573(2) 0.6270(14) 0.082(6) Uiso 0.35 1 d PD F 2
H55D H 0.5340 0.5832 0.6856 0.124 Uiso 0.35 1 calc PR F 2
H55E H 0.5120 0.5054 0.6040 0.124 Uiso 0.35 1 calc PR F 2
H55F H 0.5201 0.6399 0.5944 0.124 Uiso 0.35 1 calc PR F 2
O52C O 0.6430(14) 0.614(3) 0.7296(14) 0.120(11) Uiso 0.20 1 d PD G 3
C53C C 0.6027(11) 0.599(3) 0.6636(14) 0.063(7) Uiso 0.20 1 d PD G 3
C54C C 0.6287(11) 0.577(2) 0.5840(13) 0.041(5) Uiso 0.20 1 d PD G 3
H54G H 0.6788 0.5715 0.5968 0.061 Uiso 0.20 1 calc PR G 3
H54H H 0.6148 0.6392 0.5444 0.061 Uiso 0.20 1 calc PR G 3
H54I H 0.6094 0.5053 0.5591 0.061 Uiso 0.20 1 calc PR G 3
C55C C 0.5269(11) 0.602(3) 0.664(2) 0.076(9) Uiso 0.20 1 d PD G 3
H55G H 0.5187 0.6452 0.7121 0.114 Uiso 0.20 1 calc PR G 3
H55H H 0.5100 0.5240 0.6665 0.114 Uiso 0.20 1 calc PR G 3
H55I H 0.5029 0.6382 0.6119 0.114 Uiso 0.20 1 calc PR 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 1.937(3) . ?
Fe1 N9 2.009(4) . ?
Fe1 N14 2.011(4) . ?
Fe1 N22 1.933(3) . ?
Fe1 N29 1.992(4) . ?
Fe1 N34 1.988(4) . ?
N2 C3 1.333(5) . ?
N2 C7 1.345(5) . ?
C3 C4 1.382(6) . ?
C3 N8 1.401(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(6) . ?
C5 C6 1.410(6) . ?
C5 S18 1.743(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.362(6) . ?
C7 N13 1.409(5) . ?
N8 N9 1.396(5) . ?
N8 C12 1.362(6) . ?
N9 C10 1.329(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.410(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(7) . ?
C12 H12 0.9500 . ?
N13 N14 1.375(5) . ?
N13 C17 1.350(6) . ?
N14 C15 1.323(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(8) . ?
C17 H17 0.9500 . ?
S18 C19 1.825(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.511(7) . ?
C19 C21 1.521(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 1.334(5) . ?
N22 C27 1.335(5) . ?
C23 C24 1.368(6) . ?
C23 N28 1.411(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(6) . ?
C25 C26 1.396(7) . ?
C25 S38A 1.716(4) . ?
C25 S38C 1.858(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(6) . ?
C27 N33 1.403(5) . ?
N28 N29 1.383(5) . ?
N28 C32 1.340(6) . ?
N29 C30 1.323(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(7) . ?
C32 H32 0.9500 . ?
N33 N34 1.374(5) . ?
N33 C37 1.361(6) . ?
N34 C35 1.331(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.362(8) . ?
C37 H37 0.9500 . ?
S38A C39A 1.838(13) . ?
S38A C39B 1.787(11) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.556(17) . ?
C39A C41A 1.500(15) . ?
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 1.548(17) . ?
C39B C41B 1.511(15) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
S38C C39C 1.838(11) . ?
C39C H39C 1.0000 . ?
C39C C40C 1.556(16) . ?
C39C C41C 1.506(15) . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
C41C H41G 0.9800 . ?
C41C H41H 0.9800 . ?
C41C H41I 0.9800 . ?
B42A F43A 1.390(11) . ?
B42A F44A 1.421(12) . ?
B42A F45A 1.376(10) . ?
B42A F46A 1.355(12) . ?
B42B F43B 1.378(15) . ?
B42B F44B 1.366(15) . ?
B42B F45B 1.436(16) . ?
B42B F46B 1.370(16) . ?
B47 F48 1.371(7) . ?
B47 F49 1.389(6) . ?
B47 F50 1.392(6) . ?
B47 F51 1.375(7) . ?
O52A C53A 1.220(19) . ?
C53A C54A 1.551(19) . ?
C53A C55A 1.545(19) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
O52B C53B 1.230(15) . ?
C53B C54B 1.494(16) . ?
C53B C55B 1.525(16) . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
O52C C53C 1.222(17) . ?
C53C C54C 1.506(17) . ?
C53C C55C 1.509(17) . ?
C54C H54G 0.9800 . ?
C54C H54H 0.9800 . ?
C54C H54I 0.9800 . ?
C55C H55G 0.9800 . ?
C55C H55H 0.9800 . ?
C55C H55I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 79.06(14) . . ?
N2 Fe1 N14 78.85(14) . . ?
N2 Fe1 N29 106.87(14) . . ?
N2 Fe1 N34 95.46(14) . . ?
N9 Fe1 N14 157.89(15) . . ?
N22 Fe1 N2 173.74(14) . . ?
N22 Fe1 N9 103.95(15) . . ?
N22 Fe1 N14 98.11(15) . . ?
N22 Fe1 N29 78.70(14) . . ?
N22 Fe1 N34 79.08(14) . . ?
N29 Fe1 N9 91.28(16) . . ?
N29 Fe1 N14 94.36(16) . . ?
N34 Fe1 N9 91.23(16) . . ?
N34 Fe1 N14 91.63(15) . . ?
N34 Fe1 N29 157.59(15) . . ?
C3 N2 Fe1 120.6(3) . . ?
C3 N2 C7 118.7(3) . . ?
C7 N2 Fe1 119.8(3) . . ?
N2 C3 C4 123.2(4) . . ?
N2 C3 N8 110.7(3) . . ?
C4 C3 N8 126.0(4) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.2(4) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 S18 124.8(3) . . ?
C6 C5 S18 115.2(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(4) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 123.5(4) . . ?
N2 C7 N13 111.0(4) . . ?
C6 C7 N13 125.5(4) . . ?
N9 N8 C3 116.8(3) . . ?
C12 N8 C3 132.8(4) . . ?
C12 N8 N9 110.1(4) . . ?
N8 N9 Fe1 112.1(3) . . ?
C10 N9 Fe1 142.0(3) . . ?
C10 N9 N8 105.9(4) . . ?
N9 C10 H10 124.9 . . ?
N9 C10 C11 110.2(4) . . ?
C11 C10 H10 124.9 . . ?
C10 C11 H11 126.7 . . ?
C12 C11 C10 106.6(4) . . ?
C12 C11 H11 126.7 . . ?
N8 C12 C11 107.2(4) . . ?
N8 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
N14 N13 C7 116.6(4) . . ?
C17 N13 C7 131.5(4) . . ?
C17 N13 N14 111.8(4) . . ?
N13 N14 Fe1 113.0(3) . . ?
C15 N14 Fe1 141.8(4) . . ?
C15 N14 N13 105.2(4) . . ?
N14 C15 H15 124.7 . . ?
N14 C15 C16 110.6(5) . . ?
C16 C15 H15 124.7 . . ?
C15 C16 H16 126.7 . . ?
C17 C16 C15 106.7(5) . . ?
C17 C16 H16 126.7 . . ?
N13 C17 C16 105.8(5) . . ?
N13 C17 H17 127.1 . . ?
C16 C17 H17 127.1 . . ?
C5 S18 C19 105.2(2) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 111.0(3) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 112.0(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 121.2(3) . . ?
C23 N22 C27 118.6(3) . . ?
C27 N22 Fe1 120.2(3) . . ?
N22 C23 C24 123.2(4) . . ?
N22 C23 N28 110.0(4) . . ?
C24 C23 N28 126.7(4) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.5(4) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 S38A 116.3(4) . . ?
C24 C25 S38C 112.2(4) . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 S38A 123.2(3) . . ?
C26 C25 S38C 126.6(4) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.0(4) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 123.5(4) . . ?
N22 C27 N33 110.7(4) . . ?
C26 C27 N33 125.9(4) . . ?
N29 N28 C23 116.7(3) . . ?
C32 N28 C23 132.0(4) . . ?
C32 N28 N29 111.0(4) . . ?
N28 N29 Fe1 113.3(3) . . ?
C30 N29 Fe1 140.8(3) . . ?
C30 N29 N28 105.9(4) . . ?
N29 C30 H30 125.1 . . ?
N29 C30 C31 109.9(4) . . ?
C31 C30 H30 125.1 . . ?
C30 C31 H31 126.4 . . ?
C32 C31 C30 107.2(4) . . ?
C32 C31 H31 126.4 . . ?
N28 C32 C31 106.0(5) . . ?
N28 C32 H32 127.0 . . ?
C31 C32 H32 127.0 . . ?
N34 N33 C27 117.0(3) . . ?
C37 N33 C27 132.2(4) . . ?
C37 N33 N34 110.7(4) . . ?
N33 N34 Fe1 113.0(3) . . ?
C35 N34 Fe1 141.7(3) . . ?
C35 N34 N33 105.2(4) . . ?
N34 C35 H35 124.6 . . ?
N34 C35 C36 110.7(5) . . ?
C36 C35 H35 124.6 . . ?
C35 C36 H36 126.7 . . ?
C37 C36 C35 106.7(5) . . ?
C37 C36 H36 126.7 . . ?
N33 C37 C36 106.6(5) . . ?
N33 C37 H37 126.7 . . ?
C36 C37 H37 126.7 . . ?
C25 S38A C39A 103.8(5) . . ?
C25 S38A C39B 106.6(4) . . ?
S38A C39A H39A 108.8 . . ?
C40A C39A S38A 113.6(13) . . ?
C40A C39A H39A 108.8 . . ?
C41A C39A S38A 105.7(12) . . ?
C41A C39A H39A 108.8 . . ?
C41A C39A C40A 111.0(12) . . ?
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 115.1 . . ?
C40B C39B S38A 96.3(12) . . ?
C40B C39B H39B 115.1 . . ?
C41B C39B S38A 107.1(10) . . ?
C41B C39B H39B 115.1 . . ?
C41B C39B C40B 106.1(12) . . ?
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 . . ?
C39C S38C C25 105.3(5) . . ?
S38C C39C H39C 110.6 . . ?
C40C C39C S38C 114.3(13) . . ?
C40C C39C H39C 110.6 . . ?
C41C C39C S38C 102.6(11) . . ?
C41C C39C H39C 110.6 . . ?
C41C C39C C40C 107.7(12) . . ?
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 B42A F44A 106.7(9) . . ?
F45A B42A F43A 110.5(8) . . ?
F45A B42A F44A 108.9(8) . . ?
F46A B42A F43A 111.3(9) . . ?
F46A B42A F44A 110.0(8) . . ?
F46A B42A F45A 109.4(9) . . ?
F43B B42B F45B 105.2(12) . . ?
F44B B42B F43B 120.2(14) . . ?
F44B B42B F45B 106.8(12) . . ?
F44B B42B F46B 108.0(13) . . ?
F46B B42B F43B 106.1(12) . . ?
F46B B42B F45B 110.4(14) . . ?
F48 B47 F49 110.9(5) . . ?
F48 B47 F50 108.7(4) . . ?
F48 B47 F51 109.3(5) . . ?
F49 B47 F50 109.0(4) . . ?
F51 B47 F49 108.3(4) . . ?
F51 B47 F50 110.5(5) . . ?
O52A C53A C54A 119(2) . . ?
O52A C53A C55A 115(2) . . ?
C55A C53A C54A 112.1(17) . . ?
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 122.2(15) . . ?
O52B C53B C55B 118.3(15) . . ?
C54B C53B C55B 118.8(14) . . ?
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 120.2(16) . . ?
O52C C53C C55C 119.0(17) . . ?
C54C C53C C55C 120.8(15) . . ?
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_137aclt
_database_code_depnum_ccdc_archive 'CCDC 1976573'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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                   19.7846(8)
_cell_length_b                   11.6554(5)
_cell_length_c                   16.2059(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.841(4)
_cell_angle_gamma                90.00
_cell_volume                     3670.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3704
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      3.10
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.975
_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    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.103
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20126
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         3.10
_diffrn_ambient_temperature      20(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                5553
_reflns_number_total             8159
_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         0.988
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8159
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.042
_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)+(0.0563P)²+9.6460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1811
_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 isopropylsulfanyl substituents on the complex cation is disordered 
 over three equally occupied orientations, two of which share a common S atom 
 with 0.67-occupancy.  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. The BF₄⁻ ion 
 B42-F46 is also disordered over three orientations with occupancies of 0.5, 
 0.4 and 0.1. These were treated with the refined restraints B---F = 1.39(2) 
 and F...F = 2.27(2) Å. Finally, the partial acetone solvent molecule is also 
 disordered over three sites 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 with occupancy >0.5 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
 1.39183 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.39183 with sigma of 0.02
 B42C-F43C = B42C-F44C = B42C-F45C = B42C-F46C
 1.39183 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.272858 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.272858 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.272858 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. Uiso/Uaniso restraints and constraints
B42C \\sim F43C \\sim F44C \\sim F45C \\sim F46C: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 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) B42A(0.5) F44A(0.5)
 F43A(0.5) F45A(0.5) F46A(0.5) B42B(0.4) F43B(0.4) F44B(0.4) F45B(0.4)
 F46B(0.4) B42C(0.1) F43C(0.1) F44C(0.1) F45C(0.1) F46C(0.1) O52A(0.2)
 C53A(0.2) C54A(0.2) H54A(0.2) H54B(0.2) H54C(0.2) C55A(0.2) H55A(0.2)
 H55B(0.2) H55C(0.2) O52B(0.4) C53B(0.4) C54B(0.4) H54D(0.4) H54E(0.4)
 H54F(0.4) C55B(0.4) H55D(0.4) H55E(0.4) H55F(0.4) O52C(0.15) C53C(0.15)
 C54C(0.15) H54G(0.15) H54H(0.15) H54I(0.15) C55C(0.15) H55G(0.15) H55H(0.15)
 H55I(0.15)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C39A(H39A), C39B(H39B), C39C(H39C)
5.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)
5.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)
5.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 0.22531(3) 0.61669(6) 0.06552(4) 0.02130(18) Uani 1 1 d . B .
N2 N 0.12736(19) 0.6337(3) 0.0353(2) 0.0214(8) Uani 1 1 d . . .
C3 C 0.1001(2) 0.7101(4) -0.0226(2) 0.0219(9) Uani 1 1 d . . .
C4 C 0.0307(2) 0.7396(4) -0.0380(2) 0.0195(9) Uani 1 1 d . . .
H4 H 0.0124 0.7934 -0.0803 0.023 Uiso 1 1 calc R . .
C5 C -0.0105(2) 0.6866(4) 0.0116(3) 0.0227(10) Uani 1 1 d . . .
C6 C 0.0177(2) 0.6055(4) 0.0734(3) 0.0213(9) Uani 1 1 d . . .
H6 H -0.0098 0.5679 0.1073 0.026 Uiso 1 1 calc R . .
C7 C 0.0865(2) 0.5837(4) 0.0819(3) 0.0226(10) Uani 1 1 d . . .
N8 N 0.15052(18) 0.7591(3) -0.0615(2) 0.0230(8) Uani 1 1 d . . .
N9 N 0.21862(19) 0.7337(4) -0.0259(2) 0.0275(9) Uani 1 1 d . . .
C10 C 0.2569(2) 0.7952(5) -0.0688(3) 0.0317(11) Uani 1 1 d . . .
H10 H 0.3057 0.7956 -0.0585 0.038 Uiso 1 1 calc R . .
C11 C 0.2144(2) 0.8601(5) -0.1319(3) 0.0327(12) Uani 1 1 d . . .
H11 H 0.2291 0.9111 -0.1708 0.039 Uiso 1 1 calc R . .
C12 C 0.1481(2) 0.8349(4) -0.1260(3) 0.0268(11) Uani 1 1 d . . .
H12 H 0.1077 0.8647 -0.1604 0.032 Uiso 1 1 calc R . .
N13 N 0.1246(2) 0.5093(3) 0.1419(2) 0.0261(9) Uani 1 1 d . . .
N14 N 0.19466(19) 0.5049(4) 0.1439(2) 0.0279(9) Uani 1 1 d . . .
C15 C 0.2171(3) 0.4229(5) 0.1984(3) 0.0391(14) Uani 1 1 d . . .
H15 H 0.2638 0.3996 0.2134 0.047 Uiso 1 1 calc R . .
C16 C 0.1631(3) 0.3750(5) 0.2312(3) 0.0415(14) Uani 1 1 d . . .
H16 H 0.1663 0.3152 0.2716 0.050 Uiso 1 1 calc R . .
C17 C 0.1048(3) 0.4313(4) 0.1936(3) 0.0323(12) Uani 1 1 d . . .
H17 H 0.0593 0.4179 0.2022 0.039 Uiso 1 1 calc R . .
S18 S -0.09890(6) 0.70815(11) 0.00183(7) 0.0262(3) Uani 1 1 d . . .
C19 C -0.1143(2) 0.8501(4) -0.0456(3) 0.0218(9) Uani 1 1 d . . .
H19 H -0.0928 0.8548 -0.0966 0.026 Uiso 1 1 calc R . .
C20 C -0.0843(2) 0.9428(4) 0.0164(3) 0.0276(10) Uani 1 1 d . . .
H20A H -0.0932 1.0182 -0.0100 0.041 Uiso 1 1 calc R . .
H20B H -0.0346 0.9312 0.0332 0.041 Uiso 1 1 calc R . .
H20C H -0.1058 0.9386 0.0661 0.041 Uiso 1 1 calc R . .
C21 C -0.1920(2) 0.8609(4) -0.0713(3) 0.0306(11) Uani 1 1 d . . .
H21A H -0.2133 0.8512 -0.0218 0.046 Uiso 1 1 calc R . .
H21B H -0.2093 0.8017 -0.1129 0.046 Uiso 1 1 calc R . .
H21C H -0.2036 0.9369 -0.0958 0.046 Uiso 1 1 calc R . .
N22 N 0.32223(18) 0.6053(3) 0.1066(2) 0.0214(8) Uani 1 1 d . B .
C23 C 0.3604(2) 0.5280(4) 0.0745(3) 0.0237(10) Uani 1 1 d . . .
C24 C 0.4297(2) 0.5134(4) 0.1040(3) 0.0287(11) Uani 1 1 d . B .
H24 H 0.4557 0.4586 0.0799 0.034 Uiso 1 1 calc R . .
C25 C 0.4604(2) 0.5833(4) 0.1716(3) 0.0300(11) Uani 1 1 d D . .
C26 C 0.4215(2) 0.6626(4) 0.2051(3) 0.0264(10) Uani 1 1 d . B .
H26 H 0.4417 0.7106 0.2504 0.032 Uiso 1 1 calc R . .
C27 C 0.3527(2) 0.6703(4) 0.1709(3) 0.0234(10) Uani 1 1 d . . .
N28 N 0.31936(19) 0.4683(4) 0.0086(2) 0.0282(9) Uani 1 1 d . . .
N29 N 0.25032(18) 0.4965(4) -0.0097(2) 0.0264(9) Uani 1 1 d . . .
C30 C 0.2244(2) 0.4344(5) -0.0766(3) 0.0309(12) Uani 1 1 d . . .
H30 H 0.1775 0.4358 -0.1039 0.037 Uiso 1 1 calc R . .
C31 C 0.2750(3) 0.3670(5) -0.1015(3) 0.0374(13) Uani 1 1 d . . .
H31 H 0.2692 0.3149 -0.1473 0.045 Uiso 1 1 calc R . .
C32 C 0.3350(3) 0.3910(5) -0.0467(3) 0.0376(13) Uani 1 1 d . . .
H32 H 0.3791 0.3592 -0.0475 0.045 Uiso 1 1 calc R . .
N33 N 0.3051(2) 0.7447(3) 0.1958(2) 0.0267(9) Uani 1 1 d . B .
N34 N 0.23813(19) 0.7371(3) 0.1526(2) 0.0253(9) Uani 1 1 d . . .
C35 C 0.2045(3) 0.8196(4) 0.1843(3) 0.0334(12) Uani 1 1 d . B .
H35 H 0.1570 0.8361 0.1661 0.040 Uiso 1 1 calc R . .
C36 C 0.2481(3) 0.8790(5) 0.2475(3) 0.0445(14) Uani 1 1 d . . .
H36 H 0.2359 0.9409 0.2799 0.053 Uiso 1 1 calc R B .
C37 C 0.3110(3) 0.8310(5) 0.2537(3) 0.0368(12) Uani 1 1 d . B .
H37 H 0.3518 0.8531 0.2912 0.044 Uiso 1 1 calc R . .
S38A S 0.54826(13) 0.5711(3) 0.20099(18) 0.0349(7) Uani 0.67 1 d PD A .
C39A C 0.5723(9) 0.7000(15) 0.2641(12) 0.074(7) Uiso 0.34 1 d PD A 1
H39A H 0.5402 0.7100 0.3044 0.089 Uiso 0.34 1 calc PR A 1
C40A C 0.5692(11) 0.8074(17) 0.2079(13) 0.073(6) Uiso 0.34 1 d PD A 1
H40A H 0.5215 0.8210 0.1799 0.109 Uiso 0.34 1 calc PR A 1
H40B H 0.5979 0.7953 0.1656 0.109 Uiso 0.34 1 calc PR A 1
H40C H 0.5862 0.8740 0.2426 0.109 Uiso 0.34 1 calc PR A 1
C41A C 0.6442(8) 0.6817(17) 0.3126(11) 0.053(5) Uiso 0.34 1 d PD A 1
H41A H 0.6451 0.6135 0.3481 0.080 Uiso 0.34 1 calc PR A 1
H41B H 0.6585 0.7489 0.3479 0.080 Uiso 0.34 1 calc PR A 1
H41C H 0.6757 0.6709 0.2732 0.080 Uiso 0.34 1 calc PR A 1
C39B C 0.5720(6) 0.6416(13) 0.3015(8) 0.023(4) Uiso 0.33 1 d PD A 2
H39B H 0.5381 0.6299 0.3394 0.027 Uiso 0.33 1 calc PR A 2
C40B C 0.5761(12) 0.7656(17) 0.2721(16) 0.078(7) Uiso 0.33 1 d PD A 2
H40D H 0.5298 0.7930 0.2478 0.117 Uiso 0.33 1 calc PR A 2
H40E H 0.6053 0.7693 0.2297 0.117 Uiso 0.33 1 calc PR A 2
H40F H 0.5957 0.8140 0.3201 0.117 Uiso 0.33 1 calc PR A 2
C41B C 0.6429(7) 0.6012(16) 0.3380(11) 0.043(4) Uiso 0.33 1 d PD A 2
H41D H 0.6408 0.5228 0.3593 0.064 Uiso 0.33 1 calc PR A 2
H41E H 0.6633 0.6520 0.3842 0.064 Uiso 0.33 1 calc PR A 2
H41F H 0.6713 0.6022 0.2945 0.064 Uiso 0.33 1 calc PR A 2
S38C S 0.5485(3) 0.5376(5) 0.2158(4) 0.0232(14) Uiso 0.33 1 d PD B 3
C39C C 0.5696(6) 0.6098(12) 0.3180(8) 0.020(3) Uiso 0.33 1 d PD B 3
H39C H 0.5299 0.6087 0.3481 0.024 Uiso 0.33 1 calc PR B 3
C40C C 0.5984(10) 0.7351(13) 0.3121(12) 0.048(5) Uiso 0.33 1 d PD B 3
H40G H 0.5622 0.7840 0.2805 0.072 Uiso 0.33 1 calc PR B 3
H40H H 0.6378 0.7330 0.2834 0.072 Uiso 0.33 1 calc PR B 3
H40I H 0.6131 0.7663 0.3688 0.072 Uiso 0.33 1 calc PR B 3
C41C C 0.6292(9) 0.5396(15) 0.3635(11) 0.049(5) Uiso 0.33 1 d PD B 3
H41G H 0.6139 0.4607 0.3701 0.074 Uiso 0.33 1 calc PR B 3
H41H H 0.6462 0.5731 0.4190 0.074 Uiso 0.33 1 calc PR B 3
H41I H 0.6662 0.5393 0.3309 0.074 Uiso 0.33 1 calc PR B 3
B42A B 0.4462(8) 0.7735(14) 0.4549(10) 0.059(10) Uiso 0.50 1 d PD C 1
F44A F 0.5177(4) 0.7698(7) 0.4763(5) 0.047(2) Uiso 0.50 1 d PD C 1
F43A F 0.4222(4) 0.8835(6) 0.4326(4) 0.0294(17) Uiso 0.50 1 d PD C 1
F45A F 0.4179(4) 0.7389(7) 0.5243(5) 0.027(3) Uiso 0.50 1 d PD C 1
F46A F 0.4226(4) 0.6963(6) 0.3908(4) 0.049(2) Uiso 0.50 1 d PD C 1
B42B B 0.4481(7) 0.7623(13) 0.4599(8) 0.018(6) Uiso 0.40 1 d PD D 2
F43B F 0.4105(6) 0.8537(9) 0.4207(7) 0.061(4) Uiso 0.40 1 d PD D 2
F44B F 0.5147(4) 0.7964(8) 0.4961(6) 0.033(2) Uiso 0.40 1 d PD D 2
F45B F 0.4159(5) 0.7147(9) 0.5208(6) 0.027(3) Uiso 0.40 1 d PD D 2
F46B F 0.4490(5) 0.6813(8) 0.3968(6) 0.055(3) Uiso 0.40 1 d PD D 2
B42C B 0.4435(13) 0.811(2) 0.4519(15) 0.056(10) Uiso 0.10 1 d PDU E 3
F43C F 0.4678(11) 0.802(2) 0.3777(12) 0.026(5) Uiso 0.10 1 d PDU E 3
F44C F 0.3887(11) 0.890(2) 0.4408(14) 0.025(6) Uiso 0.10 1 d PDU E 3
F45C F 0.4964(13) 0.847(3) 0.5157(14) 0.046(8) Uiso 0.10 1 d PDU E 3
F46C F 0.4190(18) 0.706(2) 0.474(2) 0.094(13) Uiso 0.10 1 d PDU E 3
B47 B 0.0658(3) 1.0170(5) 0.2363(3) 0.0239(11) Uani 1 1 d . . .
F48 F 0.12562(14) 1.0825(3) 0.24797(16) 0.0347(7) Uani 1 1 d . . .
F49 F 0.00860(14) 1.0896(2) 0.21863(16) 0.0336(7) Uani 1 1 d . . .
F50 F 0.06373(13) 0.9563(2) 0.31018(14) 0.0264(6) Uani 1 1 d . . .
F51 F 0.06433(13) 0.9423(3) 0.16963(15) 0.0318(7) Uani 1 1 d . . .
O52A O 0.6677(10) 0.582(2) 0.6447(14) 0.079(8) Uiso 0.20 1 d PD F 1
C53A C 0.6196(10) 0.570(2) 0.5884(12) 0.020(5) Uiso 0.20 1 d PD F 1
C54A C 0.5461(9) 0.559(2) 0.6072(14) 0.026(5) Uiso 0.20 1 d PD F 1
H54A H 0.5389 0.6182 0.6476 0.039 Uiso 0.20 1 calc PR F 1
H54B H 0.5403 0.4830 0.6307 0.039 Uiso 0.20 1 calc PR F 1
H54C H 0.5124 0.5690 0.5550 0.039 Uiso 0.20 1 calc PR F 1
C55A C 0.6287(14) 0.548(3) 0.5004(13) 0.055(8) Uiso 0.20 1 d PD F 1
H55A H 0.6777 0.5373 0.4995 0.082 Uiso 0.20 1 calc PR F 1
H55B H 0.6114 0.6145 0.4652 0.082 Uiso 0.20 1 calc PR F 1
H55C H 0.6030 0.4795 0.4786 0.082 Uiso 0.20 1 calc PR F 1
O52B O 0.6511(6) 0.5320(11) 0.6935(7) 0.064(3) Uiso 0.40 1 d PD G 2
C53B C 0.6107(7) 0.5540(15) 0.6282(9) 0.050(4) Uiso 0.40 1 d PD G 2
C54B C 0.6323(9) 0.5558(18) 0.5461(9) 0.063(5) Uiso 0.40 1 d PD G 2
H54D H 0.6825 0.5498 0.5544 0.094 Uiso 0.40 1 calc PR G 2
H54E H 0.6174 0.6279 0.5171 0.094 Uiso 0.40 1 calc PR G 2
H54F H 0.6113 0.4911 0.5120 0.094 Uiso 0.40 1 calc PR G 2
C55B C 0.5349(7) 0.574(3) 0.6330(14) 0.087(8) Uiso 0.40 1 d PD G 2
H55D H 0.5305 0.5842 0.6917 0.130 Uiso 0.40 1 calc PR G 2
H55E H 0.5076 0.5071 0.6095 0.130 Uiso 0.40 1 calc PR G 2
H55F H 0.5180 0.6424 0.6007 0.130 Uiso 0.40 1 calc PR G 2
O52C O 0.6413(13) 0.622(3) 0.7365(14) 0.063(8) Uiso 0.15 1 d PD H 3
C53C C 0.6062(12) 0.602(3) 0.6672(15) 0.033(8) Uiso 0.15 1 d PD H 3
C54C C 0.6421(17) 0.549(3) 0.6005(17) 0.026(8) Uiso 0.15 1 d PD H 3
H54G H 0.6919 0.5464 0.6216 0.039 Uiso 0.15 1 calc PR H 3
H54H H 0.6326 0.5956 0.5493 0.039 Uiso 0.15 1 calc PR H 3
H54I H 0.6249 0.4708 0.5877 0.039 Uiso 0.15 1 calc PR H 3
C55C C 0.5292(11) 0.602(5) 0.658(3) 0.056(13) Uiso 0.15 1 d PD H 3
H55G H 0.5162 0.6436 0.7052 0.084 Uiso 0.15 1 calc PR H 3
H55H H 0.5127 0.5223 0.6584 0.084 Uiso 0.15 1 calc PR H 3
H55I H 0.5085 0.6386 0.6051 0.084 Uiso 0.15 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 1.918(4) . ?
Fe1 N9 1.999(4) . ?
Fe1 N14 1.992(4) . ?
Fe1 N22 1.912(4) . ?
Fe1 N29 1.980(4) . ?
Fe1 N34 1.973(4) . ?
N2 C3 1.333(5) . ?
N2 C7 1.339(6) . ?
C3 C4 1.390(6) . ?
C3 N8 1.399(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(6) . ?
C5 C6 1.413(6) . ?
C5 S18 1.744(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(6) . ?
C7 N13 1.409(5) . ?
N8 N9 1.394(5) . ?
N8 C12 1.362(6) . ?
N9 C10 1.329(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.415(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(7) . ?
C12 H12 0.9500 . ?
N13 N14 1.381(5) . ?
N13 C17 1.343(6) . ?
N14 C15 1.320(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(7) . ?
C17 H17 0.9500 . ?
S18 C19 1.825(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.518(6) . ?
C19 C21 1.521(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 1.342(6) . ?
N22 C27 1.337(6) . ?
C23 C24 1.374(6) . ?
C23 N28 1.400(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.408(6) . ?
C25 C26 1.377(7) . ?
C25 S38A 1.720(5) . ?
C25 S38C 1.834(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(6) . ?
C27 N33 1.395(6) . ?
N28 N29 1.382(5) . ?
N28 C32 1.347(6) . ?
N29 C30 1.323(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(7) . ?
C32 H32 0.9500 . ?
N33 N34 1.379(5) . ?
N33 C37 1.365(6) . ?
N34 C35 1.326(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.352(8) . ?
C37 H37 0.9500 . ?
S38A C39A 1.829(15) . ?
S38A C39B 1.806(11) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.542(17) . ?
C39A C41A 1.504(16) . ?
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 1.528(17) . ?
C39B C41B 1.494(14) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
S38C C39C 1.835(11) . ?
C39C H39C 1.0000 . ?
C39C C40C 1.577(15) . ?
C39C C41C 1.508(14) . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
C41C H41G 0.9800 . ?
C41C H41H 0.9800 . ?
C41C H41I 0.9800 . ?
B42A F44A 1.393(15) . ?
B42A F43A 1.391(15) . ?
B42A F45A 1.406(15) . ?
B42A F46A 1.388(15) . ?
B42B F43B 1.383(15) . ?
B42B F44B 1.395(13) . ?
B42B F45B 1.386(14) . ?
B42B F46B 1.395(13) . ?
B42C F43C 1.379(18) . ?
B42C F44C 1.404(19) . ?
B42C F45C 1.392(19) . ?
B42C F46C 1.392(19) . ?
B47 F48 1.391(6) . ?
B47 F49 1.399(6) . ?
B47 F50 1.398(5) . ?
B47 F51 1.384(6) . ?
O52A C53A 1.197(16) . ?
C53A C54A 1.546(16) . ?
C53A C55A 1.493(16) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
O52B C53B 1.228(13) . ?
C53B C54B 1.473(14) . ?
C53B C55B 1.534(14) . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
O52C C53C 1.226(17) . ?
C53C C54C 1.532(17) . ?
C53C C55C 1.503(17) . ?
C54C H54G 0.9800 . ?
C54C H54H 0.9800 . ?
C54C H54I 0.9800 . ?
C55C H55G 0.9800 . ?
C55C H55H 0.9800 . ?
C55C H55I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 79.48(15) . . ?
N2 Fe1 N14 79.40(15) . . ?
N2 Fe1 N29 105.86(15) . . ?
N2 Fe1 N34 95.56(15) . . ?
N14 Fe1 N9 158.87(15) . . ?
N22 Fe1 N2 174.25(15) . . ?
N22 Fe1 N9 103.14(16) . . ?
N22 Fe1 N14 97.96(15) . . ?
N22 Fe1 N29 79.34(15) . . ?
N22 Fe1 N34 79.32(15) . . ?
N29 Fe1 N9 90.90(16) . . ?
N29 Fe1 N14 94.06(16) . . ?
N34 Fe1 N9 91.54(16) . . ?
N34 Fe1 N14 91.30(16) . . ?
N34 Fe1 N29 158.52(15) . . ?
C3 N2 Fe1 120.3(3) . . ?
C3 N2 C7 118.8(4) . . ?
C7 N2 Fe1 119.9(3) . . ?
N2 C3 C4 123.1(4) . . ?
N2 C3 N8 111.2(4) . . ?
C4 C3 N8 125.6(4) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.9(4) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 S18 124.7(3) . . ?
C6 C5 S18 114.7(3) . . ?
C5 C6 H6 121.6 . . ?
C7 C6 C5 116.8(4) . . ?
C7 C6 H6 121.6 . . ?
N2 C7 C6 123.8(4) . . ?
N2 C7 N13 110.8(4) . . ?
C6 C7 N13 125.3(4) . . ?
N9 N8 C3 116.3(3) . . ?
C12 N8 C3 133.2(4) . . ?
C12 N8 N9 110.4(4) . . ?
N8 N9 Fe1 112.1(3) . . ?
C10 N9 Fe1 142.2(3) . . ?
C10 N9 N8 105.6(4) . . ?
N9 C10 H10 124.8 . . ?
N9 C10 C11 110.3(4) . . ?
C11 C10 H10 124.8 . . ?
C10 C11 H11 126.8 . . ?
C12 C11 C10 106.4(4) . . ?
C12 C11 H11 126.8 . . ?
N8 C12 C11 107.3(4) . . ?
N8 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
N14 N13 C7 116.3(4) . . ?
C17 N13 C7 131.7(4) . . ?
C17 N13 N14 111.6(4) . . ?
N13 N14 Fe1 112.6(3) . . ?
C15 N14 Fe1 142.7(4) . . ?
C15 N14 N13 104.6(4) . . ?
N14 C15 H15 124.5 . . ?
N14 C15 C16 111.1(5) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.2(5) . . ?
C17 C16 H16 126.9 . . ?
N13 C17 C16 106.4(5) . . ?
N13 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C5 S18 C19 104.7(2) . . ?
S18 C19 H19 109.5 . . ?
C20 C19 S18 110.6(3) . . ?
C20 C19 H19 109.5 . . ?
C20 C19 C21 111.8(4) . . ?
C21 C19 S18 105.7(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 120.8(3) . . ?
C27 N22 Fe1 120.5(3) . . ?
C27 N22 C23 118.5(4) . . ?
N22 C23 C24 123.1(4) . . ?
N22 C23 N28 109.9(4) . . ?
C24 C23 N28 127.0(4) . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 117.1(4) . . ?
C25 C24 H24 121.5 . . ?
C24 C25 S38A 115.7(4) . . ?
C24 C25 S38C 112.0(4) . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 S38A 123.8(4) . . ?
C26 C25 S38C 127.0(4) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 118.0(4) . . ?
C27 C26 H26 121.0 . . ?
N22 C27 C26 123.1(4) . . ?
N22 C27 N33 110.3(4) . . ?
C26 C27 N33 126.6(4) . . ?
N29 N28 C23 117.0(4) . . ?
C32 N28 C23 131.9(4) . . ?
C32 N28 N29 110.9(4) . . ?
N28 N29 Fe1 112.8(3) . . ?
C30 N29 Fe1 142.0(3) . . ?
C30 N29 N28 105.1(4) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 110.9(4) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 126.9 . . ?
C32 C31 C30 106.2(4) . . ?
C32 C31 H31 126.9 . . ?
N28 C32 C31 106.8(4) . . ?
N28 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N34 N33 C27 116.8(4) . . ?
C37 N33 C27 132.9(4) . . ?
C37 N33 N34 110.2(4) . . ?
N33 N34 Fe1 113.0(3) . . ?
C35 N34 Fe1 141.8(3) . . ?
C35 N34 N33 105.1(4) . . ?
N34 C35 H35 124.5 . . ?
N34 C35 C36 111.1(5) . . ?
C36 C35 H35 124.5 . . ?
C35 C36 H36 126.8 . . ?
C37 C36 C35 106.4(5) . . ?
C37 C36 H36 126.8 . . ?
N33 C37 H37 126.4 . . ?
C36 C37 N33 107.2(5) . . ?
C36 C37 H37 126.4 . . ?
C25 S38A C39A 103.3(6) . . ?
C25 S38A C39B 106.8(5) . . ?
S38A C39A H39A 109.3 . . ?
C40A C39A S38A 111.0(14) . . ?
C40A C39A H39A 109.3 . . ?
C41A C39A S38A 107.3(13) . . ?
C41A C39A H39A 109.3 . . ?
C41A C39A C40A 110.6(13) . . ?
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 113.7 . . ?
C40B C39B S38A 99.7(13) . . ?
C40B C39B H39B 113.7 . . ?
C41B C39B S38A 106.2(10) . . ?
C41B C39B H39B 113.7 . . ?
C41B C39B C40B 108.7(12) . . ?
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 105.0(5) . . ?
S38C C39C H39C 111.6 . . ?
C40C C39C S38C 113.2(11) . . ?
C40C C39C H39C 111.6 . . ?
C41C C39C S38C 102.5(10) . . ?
C41C C39C H39C 111.6 . . ?
C41C C39C C40C 105.9(11) . . ?
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 . . ?
F44A B42A F45A 109.3(11) . . ?
F43A B42A F44A 112.0(12) . . ?
F43A B42A F45A 107.8(11) . . ?
F46A B42A F44A 110.4(12) . . ?
F46A B42A F43A 110.7(12) . . ?
F46A B42A F45A 106.5(11) . . ?
F43B B42B F44B 111.0(11) . . ?
F43B B42B F45B 110.9(10) . . ?
F43B B42B F46B 105.3(10) . . ?
F45B B42B F44B 109.9(10) . . ?
F45B B42B F46B 108.8(11) . . ?
F46B B42B F44B 111.0(10) . . ?
F43C B42C F44C 108.9(17) . . ?
F43C B42C F45C 109.5(17) . . ?
F43C B42C F46C 110.9(18) . . ?
F45C B42C F44C 110.5(17) . . ?
F45C B42C F46C 109.1(17) . . ?
F46C B42C F44C 108.1(17) . . ?
F48 B47 F49 109.3(4) . . ?
F48 B47 F50 108.8(4) . . ?
F50 B47 F49 109.2(4) . . ?
F51 B47 F48 110.1(4) . . ?
F51 B47 F49 108.8(4) . . ?
F51 B47 F50 110.5(4) . . ?
O52A C53A C54A 120.2(15) . . ?
O52A C53A C55A 121.8(16) . . ?
C55A C53A C54A 117.5(13) . . ?
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 122.0(12) . . ?
O52B C53B C55B 118.2(13) . . ?
C54B C53B C55B 119.7(12) . . ?
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 117.8(17) . . ?
O52C C53C C55C 118.6(17) . . ?
C55C C53C C54C 121.8(17) . . ?
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_no2220
_database_code_depnum_ccdc_archive 'CCDC 1976574'
_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 nitromethane solvate
;
_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
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                   20.2365(4)
_cell_length_b                   11.9924(3)
_cell_length_c                   16.0676(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.180(2)
_cell_angle_gamma                90.00
_cell_volume                     3825.35(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6467
_cell_measurement_temperature    220(2)
_cell_measurement_theta_min      4.28
_cell_measurement_theta_max      73.51
_exptl_absorpt_coefficient_mu    4.930
_exptl_absorpt_correction_T_min  0.301
_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    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16498
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.80
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.961
_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                5168
_reflns_number_total             7420
_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         0.653
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7420
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.098
_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)+(0.0834P)²+1.8193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1709
_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 modelled successfuly without 
 restraints. Both BF₄⁻ ions are also disordered, one over two half-occupied 
 sites and the other over three equally occupied orientations that share 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 
 nitromethane molecule is also disordered and was refined with three sites with 
 occupancies of 0.50, 0.25 and 0.25. These were modelled with the fixed 
 restraints C---N = 1.45(2), N---O = 1.22(2), O...O = 2.09(2) and 
 C...O = 2.32(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
 C52A-N53A = C52B-N53B = C52C-N53C
 1.45 with sigma of 0.02
 N53A-O54A = N53A-O55A = N53B-O54B = N53B-O55B = N53C-O54C = N53C-O55C
 1.22 with sigma of 0.02
 O54A-O55A = O54B-O55B = O54C-O55C
 2.09 with sigma of 0.02
 C52A-O54A = C52A-O55A = C52B-O54B = C52B-O55B = C52C-O54C = C52C-O55C
 2.3 with sigma of 0.02
 B42-F43A = B42-F44A = B42-F45A = B42-F46A
 1.38682 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.38682 with sigma of 0.02
 B42-F43C = B42-F44C = B42-F45C = B42-F46C
 1.38682 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.264677 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.264677 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.264677 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.38682 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.38682 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.264677 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.264677 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: 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(0.34) F44A(0.34) F45A(0.34) F46A(0.34) F43B(0.33) F44B(0.33) F45B(0.33)
 F46B(0.33) F43C(0.33) F44C(0.33) F45C(0.33) F46C(0.33) 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(0.5) H52A(0.5) H52B(0.5) H52C(0.5) N53A(0.5) O54A(0.5)
 O55A(0.5) C52B(0.25) H52D(0.25) H52E(0.25) H52F(0.25) N53B(0.25) O54B(0.25)
 O55B(0.25) C52C(0.25) H52G(0.25) H52H(0.25) H52I(0.25) N53C(0.25) O54C(0.25)
 O55C(0.25)
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), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F), C52C(H52G,H52H,H52I)
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 0.22221(3) 0.60726(5) 0.06084(4) 0.03500(18) Uani 1 1 d . . .
N2 N 0.11628(14) 0.6304(3) 0.0356(2) 0.0338(7) Uani 1 1 d . . .
C3 C 0.08796(17) 0.7073(3) -0.0200(2) 0.0333(8) Uani 1 1 d . . .
C4 C 0.02078(18) 0.7379(3) -0.0315(3) 0.0379(9) Uani 1 1 d . . .
H4 H 0.0022 0.7911 -0.0724 0.046 Uiso 1 1 calc R . .
C5 C -0.01797(18) 0.6864(3) 0.0201(3) 0.0394(9) Uani 1 1 d . . .
C6 C 0.01088(19) 0.6054(3) 0.0789(3) 0.0402(9) Uani 1 1 d . . .
H6 H -0.0145 0.5689 0.1139 0.048 Uiso 1 1 calc R . .
C7 C 0.07771(19) 0.5816(3) 0.0832(3) 0.0370(9) Uani 1 1 d . . .
N8 N 0.13363(14) 0.7565(3) -0.0643(2) 0.0350(7) Uani 1 1 d . . .
N9 N 0.20091(15) 0.7327(3) -0.0372(2) 0.0398(8) Uani 1 1 d . . .
C10 C 0.2320(2) 0.7955(4) -0.0849(3) 0.0492(11) Uani 1 1 d . . .
H10 H 0.2790 0.7982 -0.0802 0.059 Uiso 1 1 calc R . .
C11 C 0.1861(2) 0.8578(4) -0.1437(3) 0.0528(12) Uani 1 1 d . . .
H11 H 0.1962 0.9076 -0.1846 0.063 Uiso 1 1 calc R . .
C12 C 0.1247(2) 0.8312(4) -0.1292(3) 0.0451(10) Uani 1 1 d . . .
H12 H 0.0833 0.8591 -0.1586 0.054 Uiso 1 1 calc R . .
N13 N 0.11288(16) 0.5020(3) 0.1400(2) 0.0406(8) Uani 1 1 d . . .
N14 N 0.18070(16) 0.4908(3) 0.1434(2) 0.0403(8) Uani 1 1 d . . .
C15 C 0.1983(2) 0.4078(4) 0.1974(3) 0.0522(11) Uani 1 1 d . . .
H15 H 0.2425 0.3807 0.2131 0.063 Uiso 1 1 calc R . .
C16 C 0.1441(3) 0.3651(4) 0.2285(3) 0.0590(13) Uani 1 1 d . . .
H16 H 0.1446 0.3063 0.2673 0.071 Uiso 1 1 calc R . .
C17 C 0.0899(2) 0.4271(4) 0.1906(3) 0.0523(11) Uani 1 1 d . . .
H17 H 0.0453 0.4192 0.1981 0.063 Uiso 1 1 calc R . .
S18 S -0.10348(5) 0.71183(10) 0.01612(8) 0.0516(3) Uani 1 1 d . . .
C19 C -0.1210(2) 0.8432(4) -0.0401(3) 0.0494(11) Uani 1 1 d . . .
H19 H -0.1047 0.8393 -0.0943 0.059 Uiso 1 1 calc R . .
C20 C -0.0871(3) 0.9397(5) 0.0120(4) 0.0697(15) Uani 1 1 d . . .
H20A H -0.0983 1.0087 -0.0190 0.105 Uiso 1 1 calc R . .
H20B H -0.0387 0.9290 0.0230 0.105 Uiso 1 1 calc R . .
H20C H -0.1026 0.9432 0.0654 0.105 Uiso 1 1 calc R . .
C21 C -0.1974(2) 0.8552(6) -0.0587(4) 0.0773(17) Uani 1 1 d . . .
H21A H -0.2135 0.8602 -0.0057 0.116 Uiso 1 1 calc R . .
H21B H -0.2175 0.7909 -0.0904 0.116 Uiso 1 1 calc R . .
H21C H -0.2100 0.9223 -0.0917 0.116 Uiso 1 1 calc R . .
N22 N 0.32631(14) 0.5853(3) 0.1097(2) 0.0328(7) Uani 1 1 d . . .
C23 C 0.36159(18) 0.5085(3) 0.0772(2) 0.0343(8) Uani 1 1 d . . .
C24 C 0.42770(19) 0.4842(4) 0.1099(3) 0.0399(9) Uani 1 1 d . . .
H24 H 0.4510 0.4291 0.0856 0.048 Uiso 1 1 calc R . .
C25 C 0.45906(19) 0.5452(4) 0.1814(3) 0.0435(10) Uani 1 1 d . A .
C26 C 0.42362(19) 0.6273(4) 0.2148(3) 0.0417(10) Uani 1 1 d . . .
H26 H 0.4440 0.6704 0.2616 0.050 Uiso 1 1 calc R . .
C27 C 0.35709(18) 0.6432(3) 0.1762(2) 0.0352(8) Uani 1 1 d . . .
N28 N 0.32356(15) 0.4552(3) 0.0058(2) 0.0361(7) Uani 1 1 d . . .
N29 N 0.25713(14) 0.4825(3) -0.0183(2) 0.0378(8) Uani 1 1 d . . .
C30 C 0.2354(2) 0.4246(4) -0.0880(3) 0.0440(10) Uani 1 1 d . . .
H30 H 0.1909 0.4266 -0.1187 0.053 Uiso 1 1 calc R . .
C31 C 0.2863(2) 0.3605(4) -0.1102(3) 0.0522(11) Uani 1 1 d . . .
H31 H 0.2831 0.3126 -0.1572 0.063 Uiso 1 1 calc R . .
C32 C 0.3424(2) 0.3815(4) -0.0493(3) 0.0490(11) Uani 1 1 d . . .
H32 H 0.3855 0.3508 -0.0463 0.059 Uiso 1 1 calc R . .
N33 N 0.31500(15) 0.7235(3) 0.2029(2) 0.0369(7) Uani 1 1 d . . .
N34 N 0.24993(16) 0.7310(3) 0.1593(2) 0.0412(8) Uani 1 1 d . . .
C35 C 0.2238(2) 0.8163(4) 0.1947(3) 0.0485(11) Uani 1 1 d . . .
H35 H 0.1793 0.8422 0.1779 0.058 Uiso 1 1 calc R . .
C36 C 0.2712(3) 0.8619(4) 0.2600(3) 0.0543(12) Uani 1 1 d . . .
H36 H 0.2647 0.9224 0.2947 0.065 Uiso 1 1 calc R . .
C37 C 0.3284(2) 0.8027(4) 0.2639(3) 0.0470(10) Uani 1 1 d . . .
H37 H 0.3695 0.8141 0.3017 0.056 Uiso 1 1 calc R . .
S38 S 0.54204(5) 0.50655(13) 0.22293(9) 0.0667(4) Uani 1 1 d . . .
C39A C 0.5692(5) 0.5804(9) 0.3212(6) 0.041(2) Uiso 0.50 1 d P A 1
H39A H 0.5319 0.5856 0.3528 0.049 Uiso 0.50 1 calc PR A 1
C40A C 0.5902(6) 0.6974(11) 0.2970(8) 0.067(3) Uiso 0.50 1 d P A 1
H40A H 0.5505 0.7387 0.2701 0.100 Uiso 0.50 1 calc PR A 1
H40B H 0.6210 0.6909 0.2580 0.100 Uiso 0.50 1 calc PR A 1
H40C H 0.6122 0.7365 0.3477 0.100 Uiso 0.50 1 calc PR A 1
C41A C 0.6282(5) 0.5193(9) 0.3733(7) 0.051(2) Uiso 0.50 1 d P A 1
H41A H 0.6144 0.4448 0.3859 0.077 Uiso 0.50 1 calc PR A 1
H41B H 0.6439 0.5594 0.4259 0.077 Uiso 0.50 1 calc PR A 1
H41C H 0.6644 0.5145 0.3416 0.077 Uiso 0.50 1 calc PR A 1
C39B C 0.5715(5) 0.6174(10) 0.3031(7) 0.046(2) Uiso 0.50 1 d P A 2
H39B H 0.5376 0.6276 0.3393 0.055 Uiso 0.50 1 calc PR A 2
C40B C 0.5824(7) 0.7241(11) 0.2631(9) 0.073(3) Uiso 0.50 1 d P A 2
H40D H 0.5414 0.7459 0.2245 0.109 Uiso 0.50 1 calc PR A 2
H40E H 0.6186 0.7162 0.2319 0.109 Uiso 0.50 1 calc PR A 2
H40F H 0.5942 0.7807 0.3065 0.109 Uiso 0.50 1 calc PR A 2
C41B C 0.6350(6) 0.5670(11) 0.3559(8) 0.070(3) Uiso 0.50 1 d P A 2
H41D H 0.6245 0.4946 0.3771 0.104 Uiso 0.50 1 calc PR A 2
H41E H 0.6522 0.6158 0.4033 0.104 Uiso 0.50 1 calc PR A 2
H41F H 0.6687 0.5583 0.3210 0.104 Uiso 0.50 1 calc PR A 2
B42 B 0.4456(2) 0.7645(5) 0.4776(3) 0.0561(14) Uani 1 1 d D . .
F43A F 0.5008(4) 0.8268(7) 0.5234(6) 0.043(2) Uiso 0.34 1 d PD B 1
F44A F 0.4135(5) 0.8688(8) 0.4411(6) 0.073(4) Uiso 0.34 1 d PD B 1
F45A F 0.4069(6) 0.7116(10) 0.5197(8) 0.088(4) Uiso 0.34 1 d PD B 1
F46A F 0.4645(5) 0.7068(9) 0.4149(5) 0.054(2) Uiso 0.34 1 d PD B 1
F43B F 0.5090(6) 0.7876(14) 0.4933(10) 0.133(6) Uiso 0.33 1 d PD B 2
F44B F 0.3946(5) 0.8418(9) 0.4523(6) 0.040(2) Uiso 0.33 1 d PD B 2
F45B F 0.4315(6) 0.6971(9) 0.5487(6) 0.072(3) Uiso 0.33 1 d PD B 2
F46B F 0.4342(7) 0.6763(10) 0.4142(7) 0.103(4) Uiso 0.33 1 d PD B 2
F43C F 0.4722(5) 0.7496(10) 0.4044(6) 0.068(3) Uiso 0.33 1 d PD B 3
F44C F 0.4334(8) 0.6578(11) 0.5126(10) 0.132(6) Uiso 0.33 1 d PD B 3
F45C F 0.3871(5) 0.8134(11) 0.4677(8) 0.078(5) Uiso 0.33 1 d PD B 3
F46C F 0.4995(4) 0.7985(9) 0.5426(6) 0.056(3) Uiso 0.33 1 d PD B 3
B47A B 0.0789(5) 1.0090(10) 0.2307(6) 0.037(3) Uiso 0.50 1 d PD C 1
F48A F 0.1371(3) 1.0650(7) 0.2389(5) 0.069(2) Uiso 0.50 1 d PD C 1
F49A F 0.0292(4) 1.0878(7) 0.2115(5) 0.075(2) Uiso 0.50 1 d PD C 1
F50A F 0.0695(4) 0.9419(7) 0.3025(5) 0.068(2) Uiso 0.50 1 d PD C 1
F51A F 0.0743(4) 0.9293(7) 0.1642(5) 0.075(2) Uiso 0.50 1 d PD C 1
B47B B 0.0737(6) 0.9824(11) 0.2293(7) 0.050(4) Uiso 0.50 1 d PD D 2
F48B F 0.1380(3) 1.0285(6) 0.2239(4) 0.0555(17) Uiso 0.50 1 d PD D 2
F49B F 0.0193(3) 1.0539(6) 0.2003(5) 0.065(2) Uiso 0.50 1 d PD D 2
F50B F 0.0797(4) 0.9689(6) 0.3159(4) 0.0551(19) Uiso 0.50 1 d PD D 2
F51B F 0.0651(4) 0.8914(6) 0.1805(5) 0.073(2) Uiso 0.50 1 d PD D 2
C52A C 0.5774(6) 0.5587(15) 0.5702(10) 0.080(5) Uiso 0.50 1 d PD E 1
H52A H 0.5459 0.5256 0.6015 0.119 Uiso 0.50 1 calc PR E 1
H52B H 0.5763 0.5176 0.5179 0.119 Uiso 0.50 1 calc PR E 1
H52C H 0.5649 0.6357 0.5569 0.119 Uiso 0.50 1 calc PR E 1
N53A N 0.6438(5) 0.5547(9) 0.6204(7) 0.051(3) Uiso 0.50 1 d PD E 1
O54A O 0.6667(6) 0.4770(10) 0.6687(8) 0.118(4) Uiso 0.50 1 d PD E 1
O55A O 0.6894(6) 0.5759(13) 0.5826(9) 0.114(5) Uiso 0.50 1 d PD E 1
C52B C 0.5666(9) 0.551(3) 0.5940(16) 0.063(7) Uiso 0.25 1 d PD F 2
H52D H 0.5676 0.5183 0.5391 0.095 Uiso 0.25 1 calc PR F 2
H52E H 0.5452 0.6238 0.5860 0.095 Uiso 0.25 1 calc PR F 2
H52F H 0.5413 0.5032 0.6250 0.095 Uiso 0.25 1 calc PR F 2
N53B N 0.6353(8) 0.5634(18) 0.6418(11) 0.044(5) Uiso 0.25 1 d PD F 2
O54B O 0.6459(7) 0.6114(15) 0.7055(9) 0.062(4) Uiso 0.25 1 d PD F 2
O55B O 0.6791(11) 0.520(2) 0.6101(16) 0.127(9) Uiso 0.25 1 d PD F 2
C52C C 0.5686(11) 0.593(3) 0.5911(18) 0.086(10) Uiso 0.25 1 d PD G 3
H52G H 0.5593 0.6534 0.5500 0.129 Uiso 0.25 1 calc PR G 3
H52H H 0.5355 0.5943 0.6274 0.129 Uiso 0.25 1 calc PR G 3
H52I H 0.5664 0.5225 0.5615 0.129 Uiso 0.25 1 calc PR G 3
N53C N 0.6378(13) 0.609(3) 0.6441(17) 0.17(2) Uiso 0.25 1 d PD G 3
O54C O 0.6492(8) 0.5536(17) 0.7059(10) 0.070(4) Uiso 0.25 1 d PD G 3
O55C O 0.6813(11) 0.612(2) 0.6015(14) 0.101(8) Uiso 0.25 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 2.121(3) . ?
Fe1 N9 2.161(3) . ?
Fe1 N14 2.202(4) . ?
Fe1 N22 2.117(3) . ?
Fe1 N29 2.169(3) . ?
Fe1 N34 2.163(3) . ?
N2 C3 1.333(5) . ?
N2 C7 1.330(5) . ?
C3 C4 1.385(5) . ?
C3 N8 1.401(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.392(6) . ?
C5 C6 1.402(6) . ?
C5 S18 1.746(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.370(5) . ?
C7 N13 1.414(5) . ?
N8 N9 1.376(4) . ?
N8 C12 1.361(5) . ?
N9 C10 1.318(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.404(6) . ?
C11 H11 0.9400 . ?
C11 C12 1.345(6) . ?
C12 H12 0.9400 . ?
N13 N14 1.370(4) . ?
N13 C17 1.352(6) . ?
N14 C15 1.324(6) . ?
C15 H15 0.9400 . ?
C15 C16 1.388(7) . ?
C16 H16 0.9400 . ?
C16 C17 1.367(7) . ?
C17 H17 0.9400 . ?
S18 C19 1.817(5) . ?
C19 H19 0.9900 . ?
C19 C20 1.512(7) . ?
C19 C21 1.525(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 1.332(5) . ?
N22 C27 1.324(5) . ?
C23 C24 1.371(5) . ?
C23 N28 1.406(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.406(6) . ?
C25 C26 1.386(6) . ?
C25 S38 1.745(4) . ?
C26 H26 0.9400 . ?
C26 C27 1.382(5) . ?
C27 N33 1.406(5) . ?
N28 N29 1.365(4) . ?
N28 C32 1.356(5) . ?
N29 C30 1.317(5) . ?
C30 H30 0.9400 . ?
C30 C31 1.388(7) . ?
C31 H31 0.9400 . ?
C31 C32 1.370(6) . ?
C32 H32 0.9400 . ?
N33 N34 1.369(4) . ?
N33 C37 1.354(5) . ?
N34 C35 1.329(5) . ?
C35 H35 0.9400 . ?
C35 C36 1.389(7) . ?
C36 H36 0.9400 . ?
C36 C37 1.349(6) . ?
C37 H37 0.9400 . ?
S38 C39A 1.801(9) . ?
S38 C39B 1.867(10) . ?
C39A H39A 0.9900 . ?
C39A C40A 1.538(16) . ?
C39A C41A 1.509(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 1.467(18) . ?
C39B C41B 1.521(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 . ?
B42 F43A 1.424(9) . ?
B42 F44A 1.477(10) . ?
B42 F45A 1.297(10) . ?
B42 F46A 1.339(9) . ?
B42 F43B 1.288(11) . ?
B42 F44B 1.387(9) . ?
B42 F45B 1.472(10) . ?
B42 F46B 1.457(11) . ?
B42 F43C 1.398(9) . ?
B42 F44C 1.438(12) . ?
B42 F45C 1.303(10) . ?
B42 F46C 1.415(9) . ?
B47A F48A 1.340(12) . ?
B47A F49A 1.370(11) . ?
B47A F50A 1.450(12) . ?
B47A F51A 1.423(12) . ?
B47B F48B 1.432(13) . ?
B47B F49B 1.402(12) . ?
B47B F50B 1.382(12) . ?
B47B F51B 1.336(13) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
C52A H52C 0.9700 . ?
C52A N53A 1.428(12) . ?
N53A O54A 1.243(12) . ?
N53A O55A 1.226(13) . ?
C52B H52D 0.9700 . ?
C52B H52E 0.9700 . ?
C52B H52F 0.9700 . ?
C52B N53B 1.460(15) . ?
N53B O54B 1.157(15) . ?
N53B O55B 1.221(16) . ?
C52C H52G 0.9700 . ?
C52C H52H 0.9700 . ?
C52C H52I 0.9700 . ?
C52C N53C 1.50(2) . ?
N53C O54C 1.176(19) . ?
N53C O55C 1.215(19) . ?

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 73.62(12) . . ?
N2 Fe1 N14 73.08(12) . . ?
N2 Fe1 N29 114.20(12) . . ?
N2 Fe1 N34 99.17(12) . . ?
N9 Fe1 N14 146.67(12) . . ?
N9 Fe1 N29 95.42(13) . . ?
N9 Fe1 N34 92.44(14) . . ?
N22 Fe1 N2 169.50(13) . . ?
N22 Fe1 N9 113.60(12) . . ?
N22 Fe1 N14 99.58(12) . . ?
N22 Fe1 N29 73.61(12) . . ?
N22 Fe1 N34 73.48(12) . . ?
N29 Fe1 N14 96.97(13) . . ?
N34 Fe1 N14 94.00(13) . . ?
N34 Fe1 N29 146.59(12) . . ?
C3 N2 Fe1 120.4(2) . . ?
C7 N2 Fe1 121.1(3) . . ?
C7 N2 C3 117.7(3) . . ?
N2 C3 C4 123.8(4) . . ?
N2 C3 N8 113.0(3) . . ?
C4 C3 N8 123.2(4) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.0(4) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 S18 124.7(3) . . ?
C6 C5 S18 115.2(3) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.1(4) . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C6 124.3(4) . . ?
N2 C7 N13 113.0(3) . . ?
C6 C7 N13 122.8(4) . . ?
N9 N8 C3 117.5(3) . . ?
C12 N8 C3 131.6(3) . . ?
C12 N8 N9 110.8(3) . . ?
N8 N9 Fe1 114.8(2) . . ?
C10 N9 Fe1 140.5(3) . . ?
C10 N9 N8 104.6(3) . . ?
N9 C10 H10 124.3 . . ?
N9 C10 C11 111.5(4) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.1 . . ?
C12 C11 C10 105.7(4) . . ?
C12 C11 H11 127.1 . . ?
N8 C12 H12 126.3 . . ?
C11 C12 N8 107.4(4) . . ?
C11 C12 H12 126.3 . . ?
N14 N13 C7 117.8(3) . . ?
C17 N13 C7 130.4(4) . . ?
C17 N13 N14 111.7(3) . . ?
N13 N14 Fe1 114.2(2) . . ?
C15 N14 Fe1 141.9(3) . . ?
C15 N14 N13 103.8(3) . . ?
N14 C15 H15 123.7 . . ?
N14 C15 C16 112.5(4) . . ?
C16 C15 H15 123.7 . . ?
C15 C16 H16 127.5 . . ?
C17 C16 C15 105.1(4) . . ?
C17 C16 H16 127.5 . . ?
N13 C17 C16 106.9(4) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.4(2) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 111.4(4) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 111.7(4) . . ?
C21 C19 S18 105.8(4) . . ?
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 120.7(2) . . ?
C27 N22 Fe1 120.8(2) . . ?
C27 N22 C23 118.3(3) . . ?
N22 C23 C24 123.7(4) . . ?
N22 C23 N28 112.6(3) . . ?
C24 C23 N28 123.7(4) . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 117.1(4) . . ?
C25 C24 H24 121.5 . . ?
C24 C25 S38 115.0(3) . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 S38 125.0(3) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.2(4) . . ?
C27 C26 H26 121.4 . . ?
N22 C27 C26 123.7(4) . . ?
N22 C27 N33 112.7(3) . . ?
C26 C27 N33 123.6(4) . . ?
N29 N28 C23 118.4(3) . . ?
C32 N28 C23 130.6(3) . . ?
C32 N28 N29 110.9(3) . . ?
N28 N29 Fe1 114.5(2) . . ?
C30 N29 Fe1 140.2(3) . . ?
C30 N29 N28 105.3(3) . . ?
N29 C30 H30 124.2 . . ?
N29 C30 C31 111.6(4) . . ?
C31 C30 H30 124.2 . . ?
C30 C31 H31 127.2 . . ?
C32 C31 C30 105.5(4) . . ?
C32 C31 H31 127.2 . . ?
N28 C32 C31 106.7(4) . . ?
N28 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N34 N33 C27 118.0(3) . . ?
C37 N33 C27 130.8(3) . . ?
C37 N33 N34 111.2(3) . . ?
N33 N34 Fe1 114.6(2) . . ?
C35 N34 Fe1 140.6(3) . . ?
C35 N34 N33 104.8(3) . . ?
N34 C35 H35 124.7 . . ?
N34 C35 C36 110.6(4) . . ?
C36 C35 H35 124.7 . . ?
C35 C36 H36 126.6 . . ?
C37 C36 C35 106.8(4) . . ?
C37 C36 H36 126.6 . . ?
N33 C37 H37 126.7 . . ?
C36 C37 N33 106.6(4) . . ?
C36 C37 H37 126.7 . . ?
C25 S38 C39A 108.2(3) . . ?
C25 S38 C39B 103.3(3) . . ?
S38 C39A H39A 110.3 . . ?
C40A C39A S38 106.2(8) . . ?
C40A C39A H39A 110.3 . . ?
C41A C39A S38 108.8(7) . . ?
C41A C39A H39A 110.3 . . ?
C41A C39A C40A 110.8(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 109.2 . . ?
C40B C39B S38 111.9(8) . . ?
C40B C39B H39B 109.2 . . ?
C40B C39B C41B 114.1(11) . . ?
C41B C39B S38 103.0(8) . . ?
C41B C39B H39B 109.2 . . ?
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 F44A 90.1(6) . . ?
F45A B42 F43A 118.8(8) . . ?
F45A B42 F44A 111.0(8) . . ?
F45A B42 F46A 115.5(8) . . ?
F46A B42 F43A 110.4(7) . . ?
F46A B42 F44A 107.8(7) . . ?
F43B B42 F44B 124.7(10) . . ?
F43B B42 F45B 107.6(9) . . ?
F43B B42 F46B 108.0(9) . . ?
F44B B42 F45B 110.4(8) . . ?
F44B B42 F46B 105.8(7) . . ?
F46B B42 F45B 96.7(7) . . ?
F43C B42 F44C 109.8(9) . . ?
F43C B42 F46C 106.9(6) . . ?
F45C B42 F43C 116.3(8) . . ?
F45C B42 F44C 103.1(9) . . ?
F45C B42 F46C 120.9(8) . . ?
F46C B42 F44C 97.7(8) . . ?
F48A B47A F49A 105.7(9) . . ?
F48A B47A F50A 116.6(8) . . ?
F48A B47A F51A 109.8(8) . . ?
F49A B47A F50A 110.9(8) . . ?
F49A B47A F51A 110.9(8) . . ?
F51A B47A F50A 103.0(9) . . ?
F49B B47B F48B 114.1(10) . . ?
F50B B47B F48B 101.7(8) . . ?
F50B B47B F49B 108.4(9) . . ?
F51B B47B F48B 107.2(9) . . ?
F51B B47B F49B 107.5(9) . . ?
F51B B47B F50B 118.1(11) . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N53A C52A H52A 109.5 . . ?
N53A C52A H52B 109.5 . . ?
N53A C52A H52C 109.5 . . ?
O54A N53A C52A 125.0(11) . . ?
O55A N53A C52A 115.4(11) . . ?
O55A N53A O54A 103.9(11) . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N53B C52B H52D 109.5 . . ?
N53B C52B H52E 109.5 . . ?
N53B C52B H52F 109.5 . . ?
O54B N53B C52B 120.6(15) . . ?
O54B N53B O55B 123.7(16) . . ?
O55B N53B C52B 115.6(16) . . ?
H52G C52C H52H 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
N53C C52C H52G 109.5 . . ?
N53C C52C H52H 109.5 . . ?
N53C C52C H52I 109.5 . . ?
O54C N53C C52C 115(2) . . ?
O54C N53C O55C 117(2) . . ?
O55C N53C C52C 112(2) . . ?

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

data_acet150
_database_code_depnum_ccdc_archive 'CCDC 1976577'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-23
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_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                   20.1820(5)
_cell_length_b                   11.7579(4)
_cell_length_c                   16.1413(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2718(19)
_cell_angle_gamma                90.00
_cell_volume                     3756.39(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4167
_cell_measurement_temperature    150(2)
_cell_measurement_theta_min      5.41
_cell_measurement_theta_max      73.58
_exptl_absorpt_coefficient_mu    4.974
_exptl_absorpt_correction_T_min  0.874
_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            red
_exptl_crystal_density_diffrn    1.492
_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  0.0307
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_limit_h_max       24
_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            12134
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.71
_diffrn_reflns_theta_min         4.47
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.950
_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                5723
_reflns_number_total             7212
_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         0.535
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.070
_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     531
_refine_ls_number_reflns         7212
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.065
_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)+(0.0887P)²+5.0813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1877
_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 0.5, 0.25 and 0.25 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
 1.39383 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.39383 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.276124 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.276124 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.39383 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.39383 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.276124 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.276124 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)=FVAR(1)
 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(0.5) F44A(0.5)
 F45A(0.5) F46A(0.5) F43B(0.25) F44B(0.25) F45B(0.25) F46B(0.25) F43C(0.25)
 F44C(0.25) F45C(0.25) F46C(0.25) 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 0.22494(3) 0.60818(6) 0.06101(4) 0.03777(19) Uani 1 1 d . B .
N2 N 0.12231(18) 0.6288(3) 0.0347(2) 0.0392(7) Uani 1 1 d . . .
C3 C 0.0938(2) 0.7046(3) -0.0228(2) 0.0383(8) Uani 1 1 d . . .
C4 C 0.0266(2) 0.7358(3) -0.0345(2) 0.0406(9) Uani 1 1 d . . .
H4 H 0.0079 0.7894 -0.0757 0.049 Uiso 1 1 calc R . .
C5 C -0.0125(2) 0.6845(3) 0.0175(3) 0.0423(9) Uani 1 1 d . . .
C6 C 0.0171(2) 0.6044(3) 0.0783(3) 0.0442(9) Uani 1 1 d . . .
H6 H -0.0081 0.5686 0.1139 0.053 Uiso 1 1 calc R . .
C7 C 0.0837(2) 0.5808(3) 0.0835(2) 0.0398(9) Uani 1 1 d . . .
N8 N 0.1402(2) 0.7509(3) -0.0672(2) 0.0479(9) Uani 1 1 d . . .
N9 N 0.2075(2) 0.7235(4) -0.0399(3) 0.0656(13) Uani 1 1 d . . .
C10 C 0.2407(4) 0.7818(6) -0.0892(5) 0.103(3) Uani 1 1 d . . .
H10 H 0.2878 0.7810 -0.0851 0.123 Uiso 1 1 calc R . .
C11 C 0.1944(4) 0.8453(7) -0.1489(5) 0.108(3) Uani 1 1 d . . .
H11 H 0.2051 0.8924 -0.1915 0.129 Uiso 1 1 calc R . .
C12 C 0.1323(3) 0.8260(5) -0.1334(3) 0.0706(17) Uani 1 1 d . . .
H12 H 0.0915 0.8577 -0.1623 0.085 Uiso 1 1 calc R . .
N13 N 0.1205(2) 0.5036(3) 0.1422(2) 0.0487(9) Uani 1 1 d . . .
N14 N 0.1888(2) 0.4960(4) 0.1454(2) 0.0575(11) Uani 1 1 d . . .
C15 C 0.2079(4) 0.4125(6) 0.2009(4) 0.084(2) Uani 1 1 d . . .
H15 H 0.2526 0.3865 0.2164 0.101 Uiso 1 1 calc R . .
C16 C 0.1548(4) 0.3681(6) 0.2333(4) 0.088(2) Uani 1 1 d . . .
H16 H 0.1566 0.3095 0.2732 0.105 Uiso 1 1 calc R . .
C17 C 0.0988(3) 0.4279(4) 0.1946(3) 0.0655(14) Uani 1 1 d . . .
H17 H 0.0542 0.4184 0.2027 0.079 Uiso 1 1 calc R . .
S18 S -0.09860(5) 0.70893(10) 0.01205(8) 0.0558(3) Uani 1 1 d . . .
C19 C -0.1157(2) 0.8464(4) -0.0404(3) 0.0462(9) Uani 1 1 d . . .
H19 H -0.0970 0.8470 -0.0928 0.055 Uiso 1 1 calc R . .
C20 C -0.0842(3) 0.9406(4) 0.0166(4) 0.0589(12) Uani 1 1 d . . .
H20A H -0.0935 1.0129 -0.0124 0.088 Uiso 1 1 calc R . .
H20B H -0.0358 0.9290 0.0315 0.088 Uiso 1 1 calc R . .
H20C H -0.1030 0.9410 0.0675 0.088 Uiso 1 1 calc R . .
C21 C -0.1923(3) 0.8567(5) -0.0629(4) 0.0717(16) Uani 1 1 d . . .
H21A H -0.2104 0.8584 -0.0115 0.108 Uiso 1 1 calc R . .
H21B H -0.2108 0.7920 -0.0970 0.108 Uiso 1 1 calc R . .
H21C H -0.2044 0.9263 -0.0945 0.108 Uiso 1 1 calc R . .
N22 N 0.32604(16) 0.5978(3) 0.10735(19) 0.0371(7) Uani 1 1 d . B .
C23 C 0.36474(19) 0.5214(4) 0.0780(2) 0.0396(9) Uani 1 1 d . . .
C24 C 0.4318(2) 0.5104(4) 0.1071(3) 0.0441(9) Uani 1 1 d . B .
H24 H 0.4573 0.4562 0.0841 0.053 Uiso 1 1 calc R . .
C25 C 0.4620(2) 0.5827(4) 0.1728(3) 0.0467(10) Uani 1 1 d D . .
C26 C 0.4227(2) 0.6629(4) 0.2046(3) 0.0445(9) Uani 1 1 d . B .
H26 H 0.4416 0.7121 0.2488 0.053 Uiso 1 1 calc R . .
C27 C 0.35542(19) 0.6672(3) 0.1689(2) 0.0369(8) Uani 1 1 d . . .
N28 N 0.32650(18) 0.4564(4) 0.0122(2) 0.0508(9) Uani 1 1 d . . .
N29 N 0.25927(19) 0.4813(4) -0.0121(2) 0.0545(10) Uani 1 1 d . . .
C30 C 0.2373(3) 0.4149(6) -0.0785(3) 0.081(2) Uani 1 1 d . . .
H30 H 0.1926 0.4134 -0.1089 0.097 Uiso 1 1 calc R . .
C31 C 0.2889(4) 0.3487(7) -0.0967(4) 0.098(3) Uani 1 1 d . . .
H31 H 0.2857 0.2949 -0.1404 0.118 Uiso 1 1 calc R . .
C32 C 0.3459(3) 0.3763(6) -0.0388(4) 0.080(2) Uani 1 1 d . . .
H32 H 0.3895 0.3460 -0.0352 0.096 Uiso 1 1 calc R . .
N33 N 0.30911(18) 0.7449(3) 0.1919(2) 0.0409(7) Uani 1 1 d . B .
N34 N 0.24345(17) 0.7392(3) 0.1500(2) 0.0392(7) Uani 1 1 d . . .
C35 C 0.2124(3) 0.8249(4) 0.1800(3) 0.0528(11) Uani 1 1 d . B .
H35 H 0.1662 0.8421 0.1630 0.063 Uiso 1 1 calc R . .
C36 C 0.2573(3) 0.8858(5) 0.2399(3) 0.0707(16) Uani 1 1 d . . .
H36 H 0.2474 0.9499 0.2701 0.085 Uiso 1 1 calc R B .
C37 C 0.3186(3) 0.8347(4) 0.2462(3) 0.0605(13) Uani 1 1 d . B .
H37 H 0.3594 0.8569 0.2811 0.073 Uiso 1 1 calc R . .
S38A S 0.54910(9) 0.5761(2) 0.20480(14) 0.0514(5) Uani 0.67 1 d PD A .
C39A C 0.5722(6) 0.7112(10) 0.2619(9) 0.054(3) Uiso 0.34 1 d PD A 1
H39A H 0.5422 0.7224 0.3030 0.064 Uiso 0.34 1 calc PR A 1
C40A C 0.5673(7) 0.8124(12) 0.2064(9) 0.056(3) Uiso 0.34 1 d PD A 1
H40A H 0.5214 0.8200 0.1750 0.084 Uiso 0.34 1 calc PR A 1
H40B H 0.5979 0.8037 0.1673 0.084 Uiso 0.34 1 calc PR A 1
H40C H 0.5795 0.8798 0.2406 0.084 Uiso 0.34 1 calc PR A 1
C41A C 0.6446(6) 0.6927(12) 0.3105(8) 0.052(3) Uiso 0.34 1 d PD A 1
H41A H 0.6459 0.6267 0.3469 0.078 Uiso 0.34 1 calc PR A 1
H41B H 0.6594 0.7593 0.3446 0.078 Uiso 0.34 1 calc PR A 1
H41C H 0.6743 0.6803 0.2709 0.078 Uiso 0.34 1 calc PR A 1
C39B C 0.5674(8) 0.6421(19) 0.3087(9) 0.070(7) Uiso 0.33 1 d PD A 2
H39B H 0.5508 0.7215 0.3077 0.084 Uiso 0.33 1 calc PR A 2
C40B C 0.6442(7) 0.6344(15) 0.3366(10) 0.059(4) Uiso 0.33 1 d PD A 2
H40D H 0.6656 0.6789 0.2986 0.088 Uiso 0.33 1 calc PR A 2
H40E H 0.6582 0.5556 0.3352 0.088 Uiso 0.33 1 calc PR A 2
H40F H 0.6574 0.6637 0.3936 0.088 Uiso 0.33 1 calc PR A 2
C41B C 0.5402(9) 0.5653(16) 0.3778(11) 0.074(5) Uiso 0.33 1 d PD A 2
H41D H 0.4912 0.5633 0.3647 0.111 Uiso 0.33 1 calc PR A 2
H41E H 0.5553 0.5977 0.4335 0.111 Uiso 0.33 1 calc PR A 2
H41F H 0.5577 0.4886 0.3766 0.111 Uiso 0.33 1 calc PR A 2
S38C S 0.5481(2) 0.5360(4) 0.2188(3) 0.0436(12) Uiso 0.33 1 d PD B 3
C39C C 0.5690(8) 0.6150(17) 0.3178(9) 0.059(6) Uiso 0.33 1 d PD B 3
H39C H 0.5311 0.6188 0.3485 0.070 Uiso 0.33 1 calc PR B 3
C40C C 0.5907(17) 0.734(2) 0.290(2) 0.141(12) Uiso 0.33 1 d PD B 3
H40G H 0.5516 0.7727 0.2577 0.212 Uiso 0.33 1 calc PR B 3
H40H H 0.6245 0.7244 0.2553 0.212 Uiso 0.33 1 calc PR B 3
H40I H 0.6094 0.7784 0.3396 0.212 Uiso 0.33 1 calc PR B 3
C41C C 0.6296(12) 0.553(2) 0.3661(16) 0.113(8) Uiso 0.33 1 d PD B 3
H41G H 0.6156 0.4797 0.3845 0.170 Uiso 0.33 1 calc PR B 3
H41H H 0.6500 0.5975 0.4151 0.170 Uiso 0.33 1 calc PR B 3
H41I H 0.6622 0.5416 0.3300 0.170 Uiso 0.33 1 calc PR B 3
B42 B 0.4392(4) 0.7690(6) 0.4534(4) 0.0751(19) Uani 1 1 d D . .
F43A F 0.5108(4) 0.7738(9) 0.4800(6) 0.106(3) Uiso 0.50 1 d PD C 1
F44A F 0.4201(5) 0.8781(7) 0.4289(6) 0.088(3) Uiso 0.50 1 d PD C 1
F45A F 0.4133(4) 0.7308(8) 0.5212(5) 0.058(2) Uiso 0.50 1 d PD C 1
F46A F 0.4261(6) 0.6875(8) 0.3906(6) 0.109(3) Uiso 0.50 1 d PD C 1
F43B F 0.5035(5) 0.8127(9) 0.5062(7) 0.050(2) Uiso 0.25 1 d PD C 2
F44B F 0.4001(9) 0.8609(14) 0.4273(12) 0.077(6) Uiso 0.25 1 d PD C 2
F45B F 0.4132(9) 0.7060(15) 0.5126(11) 0.082(8) Uiso 0.25 1 d PD C 2
F46B F 0.4596(9) 0.7062(14) 0.3931(9) 0.096(5) Uiso 0.25 1 d PD C 2
F43C F 0.4656(6) 0.8092(10) 0.3810(7) 0.059(3) Uiso 0.25 1 d P C 3
F44C F 0.4634(13) 0.753(2) 0.5159(16) 0.133(7) Uiso 0.25 1 d P C 3
F45C F 0.3910(6) 0.6883(10) 0.3918(7) 0.053(3) Uiso 0.25 1 d P C 3
F46C F 0.3781(7) 0.8633(11) 0.4393(8) 0.054(3) Uiso 0.25 1 d P C 3
B47A B 0.0739(6) 1.0165(11) 0.2368(8) 0.048(5) Uiso 0.50 1 d PD D 1
F48A F 0.1296(4) 1.0805(7) 0.2533(5) 0.075(2) Uiso 0.50 1 d PD D 1
F49A F 0.0237(4) 1.0963(6) 0.2129(5) 0.062(2) Uiso 0.50 1 d PD D 1
F50A F 0.0586(4) 0.9457(7) 0.3037(4) 0.064(2) Uiso 0.50 1 d PD D 1
F51A F 0.0722(3) 0.9473(6) 0.1661(4) 0.0522(15) Uiso 0.50 1 d PD D 1
B47B B 0.0694(6) 0.9980(12) 0.2309(8) 0.049(5) Uiso 0.50 1 d PD E 2
F48B F 0.1346(3) 1.0518(6) 0.2339(4) 0.0599(18) Uiso 0.50 1 d PD E 2
F49B F 0.0112(4) 1.0687(7) 0.2115(5) 0.068(2) Uiso 0.50 1 d PD E 2
F50B F 0.0756(4) 0.9642(6) 0.3139(4) 0.0529(18) Uiso 0.50 1 d PD E 2
F51B F 0.0636(3) 0.9083(6) 0.1757(4) 0.0612(17) Uiso 0.50 1 d PD E 2
O52A O 0.6887(13) 0.556(2) 0.6014(15) 0.129(9) Uiso 0.25 1 d PD F 1
C53A C 0.6625(13) 0.525(3) 0.5308(17) 0.098(9) Uiso 0.25 1 d PD F 1
C54A C 0.5873(12) 0.543(3) 0.502(2) 0.123(12) Uiso 0.25 1 d PD F 1
H54A H 0.5707 0.5911 0.5425 0.184 Uiso 0.25 1 calc PR F 1
H54B H 0.5645 0.4700 0.4987 0.184 Uiso 0.25 1 calc PR F 1
H54C H 0.5785 0.5791 0.4471 0.184 Uiso 0.25 1 calc PR F 1
C55A C 0.6992(17) 0.445(3) 0.482(2) 0.129(13) Uiso 0.25 1 d PD F 1
H55A H 0.7455 0.4360 0.5118 0.194 Uiso 0.25 1 calc PR F 1
H55B H 0.6988 0.4760 0.4262 0.194 Uiso 0.25 1 calc PR F 1
H55C H 0.6768 0.3717 0.4767 0.194 Uiso 0.25 1 calc PR F 1
O52B O 0.6614(12) 0.544(3) 0.6648(16) 0.095(9) Uiso 0.15 1 d PD G 2
C53B C 0.6173(11) 0.565(3) 0.6043(14) 0.049(7) Uiso 0.15 1 d PD G 2
C54B C 0.6297(18) 0.553(4) 0.5150(15) 0.067(9) Uiso 0.15 1 d PD G 2
H54D H 0.6776 0.5424 0.5166 0.101 Uiso 0.15 1 calc PR G 2
H54E H 0.6142 0.6208 0.4830 0.101 Uiso 0.15 1 calc PR G 2
H54F H 0.6051 0.4873 0.4881 0.101 Uiso 0.15 1 calc PR G 2
C55B C 0.5443(10) 0.565(3) 0.6155(17) 0.047(6) Uiso 0.15 1 d PD G 2
H55D H 0.5429 0.5749 0.6748 0.070 Uiso 0.15 1 calc PR G 2
H55E H 0.5232 0.4929 0.5960 0.070 Uiso 0.15 1 calc PR G 2
H55F H 0.5201 0.6264 0.5830 0.070 Uiso 0.15 1 calc PR G 2
O52C O 0.6449(9) 0.6159(18) 0.7318(11) 0.143(7) Uiso 0.35 1 d PD H 3
C53C C 0.6098(9) 0.5898(18) 0.6641(12) 0.089(6) Uiso 0.35 1 d PD H 3
C54C C 0.6396(13) 0.549(3) 0.5928(15) 0.136(11) Uiso 0.35 1 d PD H 3
H54G H 0.6884 0.5461 0.6099 0.203 Uiso 0.35 1 calc PR H 3
H54H H 0.6274 0.6003 0.5453 0.203 Uiso 0.35 1 calc PR H 3
H54I H 0.6225 0.4734 0.5764 0.203 Uiso 0.35 1 calc PR H 3
C55C C 0.5338(8) 0.599(2) 0.6531(14) 0.095(6) Uiso 0.35 1 d PD H 3
H55G H 0.5225 0.6406 0.7003 0.142 Uiso 0.35 1 calc PR H 3
H55H H 0.5144 0.5232 0.6512 0.142 Uiso 0.35 1 calc PR H 3
H55I H 0.5158 0.6386 0.6009 0.142 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 2.046(3) . ?
Fe1 N9 2.095(4) . ?
Fe1 N14 2.124(5) . ?
Fe1 N22 2.035(3) . ?
Fe1 N29 2.102(5) . ?
Fe1 N34 2.090(3) . ?
N2 C3 1.333(5) . ?
N2 C7 1.336(6) . ?
C3 C4 1.383(6) . ?
C3 N8 1.396(6) . ?
C4 H4 0.9400 . ?
C4 C5 1.395(6) . ?
C5 C6 1.407(6) . ?
C5 S18 1.746(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.359(6) . ?
C7 N13 1.414(5) . ?
N8 N9 1.381(6) . ?
N8 C12 1.371(6) . ?
N9 C10 1.327(7) . ?
C10 H10 0.9400 . ?
C10 C11 1.417(9) . ?
C11 H11 0.9400 . ?
C11 C12 1.344(10) . ?
C12 H12 0.9400 . ?
N13 N14 1.373(6) . ?
N13 C17 1.357(7) . ?
N14 C15 1.335(7) . ?
C15 H15 0.9400 . ?
C15 C16 1.383(11) . ?
C16 H16 0.9400 . ?
C16 C17 1.373(8) . ?
C17 H17 0.9400 . ?
S18 C19 1.826(4) . ?
C19 H19 0.9900 . ?
C19 C20 1.499(7) . ?
C19 C21 1.522(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 1.336(5) . ?
N22 C27 1.332(5) . ?
C23 C24 1.349(6) . ?
C23 N28 1.410(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.402(6) . ?
C25 C26 1.393(6) . ?
C25 S38A 1.734(4) . ?
C25 S38C 1.835(6) . ?
C26 H26 0.9400 . ?
C26 C27 1.368(5) . ?
C27 N33 1.408(5) . ?
N28 N29 1.369(5) . ?
N28 C32 1.357(7) . ?
N29 C30 1.329(7) . ?
C30 H30 0.9400 . ?
C30 C31 1.377(11) . ?
C31 H31 0.9400 . ?
C31 C32 1.372(9) . ?
C32 H32 0.9400 . ?
N33 N34 1.367(5) . ?
N33 C37 1.361(6) . ?
N34 C35 1.327(5) . ?
C35 H35 0.9400 . ?
C35 C36 1.389(8) . ?
C36 H36 0.9400 . ?
C36 C37 1.361(8) . ?
C37 H37 0.9400 . ?
S38A C39A 1.850(12) . ?
S38A C39B 1.820(14) . ?
C39A H39A 0.9900 . ?
C39A C40A 1.481(14) . ?
C39A C41A 1.534(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 1.530(16) . ?
C39B C41B 1.612(17) . ?
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 1.826(13) . ?
C39C H39C 0.9900 . ?
C39C C40C 1.557(18) . ?
C39C C41C 1.504(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 1.427(10) . ?
B42 F44A 1.374(10) . ?
B42 F45A 1.378(9) . ?
B42 F46A 1.382(10) . ?
B42 F43B 1.498(11) . ?
B42 F44B 1.355(13) . ?
B42 F45B 1.392(13) . ?
B42 F46B 1.349(12) . ?
B42 F43C 1.454(13) . ?
B42 F44C 1.05(2) . ?
B42 F45C 1.567(13) . ?
B42 F46C 1.640(15) . ?
B47A F48A 1.336(13) . ?
B47A F49A 1.378(13) . ?
B47A F50A 1.445(12) . ?
B47A F51A 1.396(13) . ?
B47B F48B 1.452(13) . ?
B47B F49B 1.424(13) . ?
B47B F50B 1.380(13) . ?
B47B F51B 1.370(14) . ?
O52A C53A 1.215(17) . ?
C53A C54A 1.510(17) . ?
C53A C55A 1.513(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 1.210(17) . ?
C53B C54B 1.517(17) . ?
C53B C55B 1.520(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 1.220(15) . ?
C53C C54C 1.479(16) . ?
C53C C55C 1.514(16) . ?
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 75.65(15) . . ?
N2 Fe1 N14 75.30(14) . . ?
N2 Fe1 N29 113.49(13) . . ?
N2 Fe1 N34 95.36(13) . . ?
N9 Fe1 N14 150.82(16) . . ?
N9 Fe1 N29 92.67(16) . . ?
N22 Fe1 N2 170.12(12) . . ?
N22 Fe1 N9 109.20(16) . . ?
N22 Fe1 N14 99.92(14) . . ?
N22 Fe1 N29 75.35(13) . . ?
N22 Fe1 N34 76.10(13) . . ?
N29 Fe1 N14 96.41(15) . . ?
N34 Fe1 N9 92.16(17) . . ?
N34 Fe1 N14 93.12(15) . . ?
N34 Fe1 N29 151.05(13) . . ?
C3 N2 Fe1 120.4(3) . . ?
C3 N2 C7 118.1(4) . . ?
C7 N2 Fe1 120.7(3) . . ?
N2 C3 C4 123.5(4) . . ?
N2 C3 N8 112.1(4) . . ?
C4 C3 N8 124.4(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.3(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 S18 124.9(3) . . ?
C6 C5 S18 115.4(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(4) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 124.1(4) . . ?
N2 C7 N13 112.1(4) . . ?
C6 C7 N13 123.8(4) . . ?
N9 N8 C3 117.5(3) . . ?
C12 N8 C3 131.6(4) . . ?
C12 N8 N9 110.9(4) . . ?
N8 N9 Fe1 113.9(3) . . ?
C10 N9 Fe1 140.5(4) . . ?
C10 N9 N8 105.6(4) . . ?
N9 C10 H10 125.2 . . ?
N9 C10 C11 109.7(6) . . ?
C11 C10 H10 125.2 . . ?
C10 C11 H11 126.3 . . ?
C12 C11 C10 107.4(5) . . ?
C12 C11 H11 126.3 . . ?
N8 C12 H12 126.8 . . ?
C11 C12 N8 106.5(5) . . ?
C11 C12 H12 126.8 . . ?
N14 N13 C7 117.3(4) . . ?
C17 N13 C7 130.3(5) . . ?
C17 N13 N14 112.3(4) . . ?
N13 N14 Fe1 113.8(3) . . ?
C15 N14 Fe1 142.9(5) . . ?
C15 N14 N13 103.2(5) . . ?
N14 C15 H15 123.6 . . ?
N14 C15 C16 112.9(6) . . ?
C16 C15 H15 123.6 . . ?
C15 C16 H16 127.3 . . ?
C17 C16 C15 105.4(5) . . ?
C17 C16 H16 127.3 . . ?
N13 C17 C16 106.4(6) . . ?
N13 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C5 S18 C19 105.3(2) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 110.5(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 121.6(3) . . ?
C27 N22 Fe1 120.4(3) . . ?
C27 N22 C23 118.0(3) . . ?
N22 C23 C24 123.9(4) . . ?
N22 C23 N28 111.1(3) . . ?
C24 C23 N28 125.0(4) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.6(4) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 S38A 117.6(3) . . ?
C24 C25 S38C 111.2(4) . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 S38A 122.5(3) . . ?
C26 C25 S38C 128.0(3) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.3(4) . . ?
C27 C26 H26 121.3 . . ?
N22 C27 C26 123.5(4) . . ?
N22 C27 N33 111.9(3) . . ?
C26 C27 N33 124.6(4) . . ?
N29 N28 C23 117.8(4) . . ?
C32 N28 C23 130.8(4) . . ?
C32 N28 N29 111.2(4) . . ?
N28 N29 Fe1 114.1(3) . . ?
C30 N29 Fe1 140.8(4) . . ?
C30 N29 N28 105.1(5) . . ?
N29 C30 H30 124.5 . . ?
N29 C30 C31 111.0(5) . . ?
C31 C30 H30 124.5 . . ?
C30 C31 H31 126.6 . . ?
C32 C31 C30 106.7(5) . . ?
C32 C31 H31 126.6 . . ?
N28 C32 C31 106.0(6) . . ?
N28 C32 H32 127.0 . . ?
C31 C32 H32 127.0 . . ?
N34 N33 C27 117.8(3) . . ?
C37 N33 C27 131.0(4) . . ?
C37 N33 N34 111.0(4) . . ?
N33 N34 Fe1 113.7(2) . . ?
C35 N34 Fe1 140.9(3) . . ?
C35 N34 N33 105.3(3) . . ?
N34 C35 H35 124.6 . . ?
N34 C35 C36 110.7(4) . . ?
C36 C35 H35 124.6 . . ?
C35 C36 H36 126.7 . . ?
C37 C36 C35 106.6(4) . . ?
C37 C36 H36 126.7 . . ?
N33 C37 H37 126.8 . . ?
C36 C37 N33 106.4(5) . . ?
C36 C37 H37 126.8 . . ?
C25 S38A C39A 104.5(4) . . ?
C25 S38A C39B 105.5(6) . . ?
S38A C39A H39A 108.7 . . ?
C40A C39A S38A 114.1(10) . . ?
C40A C39A H39A 108.7 . . ?
C40A C39A C41A 111.5(10) . . ?
C41A C39A S38A 104.8(9) . . ?
C41A C39A H39A 108.7 . . ?
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 . . ?
S38A C39B H39B 112.3 . . ?
C40B C39B S38A 104.9(12) . . ?
C40B C39B H39B 112.3 . . ?
C40B C39B C41B 103.0(12) . . ?
C41B C39B S38A 111.3(13) . . ?
C41B C39B H39B 112.3 . . ?
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 . . ?
C39C S38C C25 104.0(6) . . ?
S38C C39C H39C 113.1 . . ?
C40C C39C S38C 103.5(17) . . ?
C40C C39C H39C 113.1 . . ?
C41C C39C S38C 103.5(15) . . ?
C41C C39C H39C 113.1 . . ?
C41C C39C C40C 109.9(15) . . ?
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 . . ?
F44A B42 F43A 105.1(7) . . ?
F44A B42 F45A 113.9(7) . . ?
F44A B42 F46A 115.7(8) . . ?
F45A B42 F43A 107.0(7) . . ?
F45A B42 F46A 108.0(8) . . ?
F46A B42 F43A 106.6(8) . . ?
F44B B42 F43B 106.9(10) . . ?
F44B B42 F45B 111.3(11) . . ?
F45B B42 F43B 101.1(9) . . ?
F46B B42 F43B 104.2(9) . . ?
F46B B42 F44B 117.0(11) . . ?
F46B B42 F45B 114.4(11) . . ?
F43C B42 F45C 88.1(7) . . ?
F43C B42 F46C 93.0(8) . . ?
F44C B42 F43C 131.0(17) . . ?
F44C B42 F45C 128.1(17) . . ?
F44C B42 F46C 116.7(16) . . ?
F45C B42 F46C 88.0(7) . . ?
F48A B47A F49A 102.5(10) . . ?
F48A B47A F50A 118.0(10) . . ?
F48A B47A F51A 112.1(10) . . ?
F49A B47A F50A 110.5(9) . . ?
F49A B47A F51A 105.6(9) . . ?
F51A B47A F50A 107.5(10) . . ?
F49B B47B F48B 117.2(10) . . ?
F50B B47B F48B 100.6(9) . . ?
F50B B47B F49B 107.2(9) . . ?
F51B B47B F48B 108.6(9) . . ?
F51B B47B F49B 110.1(10) . . ?
F51B B47B F50B 112.9(10) . . ?
O52A C53A C54A 118.2(17) . . ?
O52A C53A C55A 120.5(18) . . ?
C54A C53A C55A 119.4(16) . . ?
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 121.1(19) . . ?
O52B C53B C55B 118.8(17) . . ?
C54B C53B C55B 117.2(16) . . ?
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 121.7(16) . . ?
O52C C53C C55C 119.0(15) . . ?
C54C C53C C55C 119.3(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_acet110
_database_code_depnum_ccdc_archive 'CCDC 1976578'
_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 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                   19.8506(2)
_cell_length_b                   11.7392(2)
_cell_length_c                   16.2839(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.050(1)
_cell_angle_gamma                90.00
_cell_volume                     3724.29(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5202
_cell_measurement_temperature    110(2)
_cell_measurement_theta_min      4.37
_cell_measurement_theta_max      73.22
_exptl_absorpt_coefficient_mu    5.016
_exptl_absorpt_correction_T_min  0.811
_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    1.505
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12061
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.56
_diffrn_reflns_theta_min         4.40
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.968
_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                6054
_reflns_number_total             7173
_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         1.292
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7173
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.060
_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)+(0.0960P)²+6.6386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1825
_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. The BF₄⁻ ion 
 B42-F46 is also disordered over two orientations. The refined restraints 
 B---F = 1.39(2) and F...F = 2.27(2) Å were applied to that residue. 
 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. The highest residual Fourier peak of
 +1.3 e.Å⁻³ lies within the disordered anion.
;
_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
 1.38713 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38713 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.265183 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.265183 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)=FVAR(1)
 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) B42A(0.4) F43A(0.4)
 F44A(0.4) F45A(0.4) F46A(0.4) B42B(0.6) F43B(0.6) F44B(0.6) F45B(0.6)
 F46B(0.6) O52A(0.2) C53A(0.2) C54A(0.2) H54A(0.2) H54B(0.2) H54C(0.2)
 C55A(0.2) H55A(0.2) H55B(0.2) H55C(0.2) O52B(0.35) C53B(0.35) C54B(0.35)
 H54D(0.35) H54E(0.35) H54F(0.35) C55B(0.35) H55D(0.35) H55E(0.35) H55F(0.35)
 O52C(0.2) C53C(0.2) C54C(0.2) H54G(0.2) H54H(0.2) H54I(0.2) C55C(0.2)
 H55G(0.2) H55H(0.2) H55I(0.2)
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 0.22534(3) 0.61750(5) 0.06587(3) 0.02534(17) Uani 1 1 d . B .
N2 N 0.12759(15) 0.6350(3) 0.03570(18) 0.0272(6) Uani 1 1 d . . .
C3 C 0.09997(18) 0.7111(3) -0.0220(2) 0.0260(7) Uani 1 1 d . . .
C4 C 0.03119(17) 0.7393(3) -0.0376(2) 0.0272(7) Uani 1 1 d . . .
H4 H 0.0128 0.7926 -0.0799 0.033 Uiso 1 1 calc R . .
C5 C -0.01022(18) 0.6860(3) 0.0114(2) 0.0299(8) Uani 1 1 d . . .
C6 C 0.01830(19) 0.6064(3) 0.0730(2) 0.0310(8) Uani 1 1 d . . .
H6 H -0.0090 0.5695 0.1070 0.037 Uiso 1 1 calc R . .
C7 C 0.08684(19) 0.5842(3) 0.0819(2) 0.0274(7) Uani 1 1 d . . .
N8 N 0.15092(15) 0.7594(3) -0.06014(19) 0.0290(6) Uani 1 1 d . . .
N9 N 0.21855(15) 0.7341(3) -0.0247(2) 0.0301(7) Uani 1 1 d . . .
C10 C 0.2563(2) 0.7949(4) -0.0673(3) 0.0375(9) Uani 1 1 d . . .
H10 H 0.3051 0.7948 -0.0570 0.045 Uiso 1 1 calc R . .
C11 C 0.2146(2) 0.8596(4) -0.1299(3) 0.0434(10) Uani 1 1 d . . .
H11 H 0.2294 0.9100 -0.1686 0.052 Uiso 1 1 calc R . .
C12 C 0.1482(2) 0.8354(4) -0.1239(2) 0.0340(8) Uani 1 1 d . . .
H12 H 0.1079 0.8658 -0.1577 0.041 Uiso 1 1 calc R . .
N13 N 0.12519(17) 0.5103(3) 0.1414(2) 0.0320(7) Uani 1 1 d . . .
N14 N 0.19475(16) 0.5061(3) 0.1434(2) 0.0335(7) Uani 1 1 d . . .
C15 C 0.2175(2) 0.4249(4) 0.1985(3) 0.0448(10) Uani 1 1 d . . .
H15 H 0.2642 0.4027 0.2139 0.054 Uiso 1 1 calc R . .
C16 C 0.1640(3) 0.3766(4) 0.2308(3) 0.0507(12) Uani 1 1 d . . .
H16 H 0.1673 0.3167 0.2706 0.061 Uiso 1 1 calc R . .
C17 C 0.1055(2) 0.4330(4) 0.1935(3) 0.0422(10) Uani 1 1 d . . .
H17 H 0.0603 0.4202 0.2026 0.051 Uiso 1 1 calc R . .
S18 S -0.09840(4) 0.70832(9) 0.00183(7) 0.0369(2) Uani 1 1 d . . .
C19 C -0.11401(18) 0.8491(3) -0.0455(2) 0.0315(8) Uani 1 1 d . . .
H19 H -0.0927 0.8536 -0.0963 0.038 Uiso 1 1 calc R . .
C20 C -0.0842(2) 0.9407(4) 0.0156(3) 0.0465(10) Uani 1 1 d . . .
H20A H -0.0915 1.0153 -0.0117 0.070 Uiso 1 1 calc R . .
H20B H -0.0349 0.9275 0.0341 0.070 Uiso 1 1 calc R . .
H20C H -0.1068 0.9390 0.0640 0.070 Uiso 1 1 calc R . .
C21 C -0.1917(2) 0.8598(4) -0.0715(3) 0.0485(11) Uani 1 1 d . . .
H21A H -0.2128 0.8521 -0.0220 0.073 Uiso 1 1 calc R . .
H21B H -0.2091 0.7997 -0.1118 0.073 Uiso 1 1 calc R . .
H21C H -0.2032 0.9345 -0.0973 0.073 Uiso 1 1 calc R . .
N22 N 0.32209(15) 0.6050(3) 0.10680(19) 0.0270(6) Uani 1 1 d . B .
C23 C 0.35990(18) 0.5287(3) 0.0748(2) 0.0295(7) Uani 1 1 d . . .
C24 C 0.42885(19) 0.5134(4) 0.1036(3) 0.0344(8) Uani 1 1 d . B .
H24 H 0.4543 0.4590 0.0790 0.041 Uiso 1 1 calc R . .
C25 C 0.46018(18) 0.5813(4) 0.1709(3) 0.0367(9) Uani 1 1 d D . .
C26 C 0.42140(19) 0.6614(4) 0.2058(2) 0.0335(8) Uani 1 1 d . B .
H26 H 0.4416 0.7083 0.2515 0.040 Uiso 1 1 calc R . .
C27 C 0.35262(18) 0.6690(3) 0.1707(2) 0.0280(7) Uani 1 1 d . . .
N28 N 0.31849(15) 0.4692(3) 0.0086(2) 0.0335(7) Uani 1 1 d . . .
N29 N 0.24972(15) 0.4979(3) -0.0095(2) 0.0308(7) Uani 1 1 d . . .
C30 C 0.2230(2) 0.4372(4) -0.0765(2) 0.0341(8) Uani 1 1 d . . .
H30 H 0.1761 0.4387 -0.1033 0.041 Uiso 1 1 calc R . .
C31 C 0.2736(2) 0.3708(4) -0.1020(3) 0.0428(10) Uani 1 1 d . . .
H31 H 0.2677 0.3204 -0.1484 0.051 Uiso 1 1 calc R . .
C32 C 0.3337(2) 0.3930(4) -0.0467(3) 0.0438(10) Uani 1 1 d . . .
H32 H 0.3775 0.3607 -0.0474 0.053 Uiso 1 1 calc R . .
N33 N 0.30515(17) 0.7433(3) 0.1962(2) 0.0320(7) Uani 1 1 d . B .
N34 N 0.23870(16) 0.7368(3) 0.1530(2) 0.0309(7) Uani 1 1 d . . .
C35 C 0.2048(2) 0.8181(4) 0.1852(3) 0.0409(10) Uani 1 1 d . B .
H35 H 0.1573 0.8341 0.1678 0.049 Uiso 1 1 calc R . .
C36 C 0.2489(3) 0.8763(4) 0.2479(3) 0.0518(12) Uani 1 1 d . . .
H36 H 0.2372 0.9381 0.2802 0.062 Uiso 1 1 calc R B .
C37 C 0.3120(3) 0.8278(4) 0.2544(3) 0.0459(10) Uani 1 1 d . B .
H37 H 0.3528 0.8488 0.2921 0.055 Uiso 1 1 calc R . .
S38A S 0.54769(8) 0.5674(2) 0.20067(14) 0.0412(5) Uani 0.67 1 d PD A .
C39A C 0.5721(8) 0.6950(14) 0.2644(11) 0.070(5) Uiso 0.34 1 d PD A 1
H39A H 0.5407 0.7041 0.3052 0.084 Uiso 0.34 1 calc PR A 1
C40A C 0.5704(11) 0.8042(16) 0.2118(13) 0.082(6) Uiso 0.34 1 d PD A 1
H40A H 0.5232 0.8195 0.1832 0.122 Uiso 0.34 1 calc PR A 1
H40B H 0.5997 0.7943 0.1702 0.122 Uiso 0.34 1 calc PR A 1
H40C H 0.5873 0.8685 0.2484 0.122 Uiso 0.34 1 calc PR A 1
C41A C 0.6440(8) 0.6699(17) 0.3116(11) 0.069(4) Uiso 0.34 1 d PD A 1
H41A H 0.6432 0.6016 0.3460 0.103 Uiso 0.34 1 calc PR A 1
H41B H 0.6609 0.7347 0.3476 0.103 Uiso 0.34 1 calc PR A 1
H41C H 0.6744 0.6571 0.2716 0.103 Uiso 0.34 1 calc PR A 1
C39B C 0.5719(5) 0.6394(11) 0.2986(7) 0.030(3) Uiso 0.33 1 d PD A 2
H39B H 0.5377 0.6310 0.3360 0.036 Uiso 0.33 1 calc PR A 2
C40B C 0.5780(11) 0.7614(15) 0.2678(14) 0.076(5) Uiso 0.33 1 d PD A 2
H40D H 0.5323 0.7904 0.2432 0.114 Uiso 0.33 1 calc PR A 2
H40E H 0.6071 0.7621 0.2254 0.114 Uiso 0.33 1 calc PR A 2
H40F H 0.5986 0.8098 0.3149 0.114 Uiso 0.33 1 calc PR A 2
C41B C 0.6427(7) 0.5978(14) 0.3375(11) 0.058(4) Uiso 0.33 1 d PD A 2
H41D H 0.6396 0.5199 0.3582 0.087 Uiso 0.33 1 calc PR A 2
H41E H 0.6624 0.6477 0.3842 0.087 Uiso 0.33 1 calc PR A 2
H41F H 0.6720 0.5986 0.2955 0.087 Uiso 0.33 1 calc PR A 2
S38C S 0.5480(2) 0.5338(4) 0.2173(3) 0.0336(12) Uiso 0.33 1 d PD B 3
C39C C 0.5704(5) 0.6065(10) 0.3191(7) 0.029(3) Uiso 0.33 1 d PD B 3
H39C H 0.5310 0.6056 0.3492 0.035 Uiso 0.33 1 calc PR B 3
C40C C 0.5979(10) 0.7299(13) 0.3127(13) 0.071(5) Uiso 0.33 1 d PD B 3
H40G H 0.5614 0.7776 0.2811 0.106 Uiso 0.33 1 calc PR B 3
H40H H 0.6370 0.7282 0.2839 0.106 Uiso 0.33 1 calc PR B 3
H40I H 0.6126 0.7614 0.3690 0.106 Uiso 0.33 1 calc PR B 3
C41C C 0.6291(8) 0.5351(14) 0.3642(11) 0.063(4) Uiso 0.33 1 d PD B 3
H41G H 0.6131 0.4572 0.3704 0.094 Uiso 0.33 1 calc PR B 3
H41H H 0.6463 0.5677 0.4197 0.094 Uiso 0.33 1 calc PR B 3
H41I H 0.6660 0.5341 0.3320 0.094 Uiso 0.33 1 calc PR B 3
B42A B 0.4479(6) 0.7592(12) 0.4590(7) 0.030(4) Uiso 0.40 1 d PD C 1
F43A F 0.5181(3) 0.7721(5) 0.4784(4) 0.0356(13) Uiso 0.40 1 d PD C 1
F44A F 0.4224(5) 0.8710(7) 0.4277(6) 0.050(3) Uiso 0.40 1 d PD C 1
F45A F 0.4181(4) 0.7366(7) 0.5261(4) 0.0265(18) Uiso 0.40 1 d PD C 1
F46A F 0.4295(4) 0.6861(6) 0.3939(4) 0.0504(17) Uiso 0.40 1 d PD C 1
B42B B 0.4480(6) 0.7852(11) 0.4573(7) 0.052(4) Uiso 0.60 1 d PD D 2
F43B F 0.5125(3) 0.8104(6) 0.5036(4) 0.0726(17) Uiso 0.60 1 d PD D 2
F44B F 0.4079(5) 0.8753(8) 0.4332(6) 0.088(4) Uiso 0.60 1 d PD D 2
F45B F 0.4174(4) 0.7163(7) 0.5154(5) 0.067(3) Uiso 0.60 1 d PD D 2
F46B F 0.4512(7) 0.7098(11) 0.3940(8) 0.178(6) Uiso 0.60 1 d PD D 2
B47 B 0.0657(2) 1.0159(5) 0.2359(3) 0.0377(10) Uani 1 1 d . . .
F48 F 0.12490(15) 1.0802(3) 0.24718(18) 0.0632(9) Uani 1 1 d . . .
F49 F 0.00820(14) 1.0858(3) 0.21620(18) 0.0541(7) Uani 1 1 d . . .
F50 F 0.06347(13) 0.9578(2) 0.31045(15) 0.0434(6) Uani 1 1 d . . .
F51 F 0.06507(14) 0.9400(3) 0.17136(17) 0.0604(8) Uani 1 1 d . . .
O52A O 0.6672(11) 0.579(3) 0.6458(15) 0.095(8) Uiso 0.20 1 d PD E 1
C53A C 0.6242(13) 0.533(3) 0.5923(16) 0.081(12) Uiso 0.20 1 d PD E 1
C54A C 0.5478(11) 0.540(3) 0.6016(18) 0.061(7) Uiso 0.20 1 d PD E 1
H54A H 0.5425 0.5998 0.6417 0.092 Uiso 0.20 1 calc PR E 1
H54B H 0.5336 0.4666 0.6218 0.092 Uiso 0.20 1 calc PR E 1
H54C H 0.5190 0.5574 0.5472 0.092 Uiso 0.20 1 calc PR E 1
C55A C 0.6321(16) 0.549(3) 0.5010(14) 0.076(9) Uiso 0.20 1 d PD E 1
H55A H 0.6802 0.5385 0.4966 0.114 Uiso 0.20 1 calc PR E 1
H55B H 0.6176 0.6267 0.4828 0.114 Uiso 0.20 1 calc PR E 1
H55C H 0.6034 0.4939 0.4653 0.114 Uiso 0.20 1 calc PR E 1
O52B O 0.6526(6) 0.5278(13) 0.6893(8) 0.080(4) Uiso 0.35 1 d PD F 2
C53B C 0.6124(7) 0.5562(14) 0.6247(9) 0.056(4) Uiso 0.35 1 d PD F 2
C54B C 0.6320(9) 0.5580(19) 0.5414(10) 0.073(5) Uiso 0.35 1 d PD F 2
H54D H 0.6820 0.5520 0.5482 0.109 Uiso 0.35 1 calc PR F 2
H54E H 0.6165 0.6295 0.5128 0.109 Uiso 0.35 1 calc PR F 2
H54F H 0.6103 0.4937 0.5080 0.109 Uiso 0.35 1 calc PR F 2
C55B C 0.5365(7) 0.5713(18) 0.6286(12) 0.069(5) Uiso 0.35 1 d PD F 2
H55D H 0.5317 0.5819 0.6868 0.104 Uiso 0.35 1 calc PR F 2
H55E H 0.5109 0.5034 0.6056 0.104 Uiso 0.35 1 calc PR F 2
H55F H 0.5183 0.6383 0.5957 0.104 Uiso 0.35 1 calc PR F 2
O52C O 0.6424(14) 0.618(3) 0.7278(14) 0.132(12) Uiso 0.20 1 d PD G 3
C53C C 0.6016(11) 0.601(3) 0.6627(14) 0.071(8) Uiso 0.20 1 d PD G 3
C54C C 0.6270(9) 0.575(2) 0.5836(12) 0.031(4) Uiso 0.20 1 d PD G 3
H54G H 0.6772 0.5693 0.5960 0.047 Uiso 0.20 1 calc PR G 3
H54H H 0.6130 0.6357 0.5428 0.047 Uiso 0.20 1 calc PR G 3
H54I H 0.6075 0.5023 0.5606 0.047 Uiso 0.20 1 calc PR G 3
C55C C 0.5257(11) 0.604(3) 0.6633(18) 0.070(8) Uiso 0.20 1 d PD G 3
H55G H 0.5177 0.6471 0.7120 0.104 Uiso 0.20 1 calc PR G 3
H55H H 0.5087 0.5258 0.6664 0.104 Uiso 0.20 1 calc PR G 3
H55I H 0.5013 0.6403 0.6120 0.104 Uiso 0.20 1 calc PR 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 1.919(3) . ?
Fe1 N9 1.998(3) . ?
Fe1 N14 1.992(4) . ?
Fe1 N22 1.914(3) . ?
Fe1 N29 1.984(3) . ?
Fe1 N34 1.974(3) . ?
N2 C3 1.335(5) . ?
N2 C7 1.345(5) . ?
C3 C4 1.380(5) . ?
C3 N8 1.404(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(5) . ?
C5 C6 1.408(5) . ?
C5 S18 1.747(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.365(5) . ?
C7 N13 1.410(5) . ?
N8 N9 1.388(4) . ?
N8 C12 1.362(5) . ?
N9 C10 1.323(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(6) . ?
C12 H12 0.9500 . ?
N13 N14 1.376(4) . ?
N13 C17 1.350(5) . ?
N14 C15 1.327(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(6) . ?
C17 H17 0.9500 . ?
S18 C19 1.825(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.507(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(5) . ?
N22 C27 1.332(5) . ?
C23 C24 1.371(5) . ?
C23 N28 1.410(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(6) . ?
C25 C26 1.402(6) . ?
C25 S38A 1.719(4) . ?
C25 S38C 1.847(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(5) . ?
C27 N33 1.403(5) . ?
N28 N29 1.382(4) . ?
N28 C32 1.344(5) . ?
N29 C30 1.326(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(6) . ?
C32 H32 0.9500 . ?
N33 N34 1.373(5) . ?
N33 C37 1.360(5) . ?
N34 C35 1.333(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.361(7) . ?
C37 H37 0.9500 . ?
S38A C39A 1.835(13) . ?
S38A C39B 1.787(10) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.539(17) . ?
C39A C41A 1.514(15) . ?
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 1.530(16) . ?
C39B C41B 1.507(14) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
S38C C39C 1.842(10) . ?
C39C H39C 1.0000 . ?
C39C C40C 1.559(15) . ?
C39C C41C 1.507(14) . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
C41C H41G 0.9800 . ?
C41C H41H 0.9800 . ?
C41C H41I 0.9800 . ?
B42A F43A 1.377(12) . ?
B42A F44A 1.463(14) . ?
B42A F45A 1.364(12) . ?
B42A F46A 1.358(13) . ?
B42B F43B 1.387(11) . ?
B42B F44B 1.337(12) . ?
B42B F45B 1.463(12) . ?
B42B F46B 1.369(13) . ?
B47 F48 1.379(6) . ?
B47 F49 1.393(5) . ?
B47 F50 1.401(5) . ?
B47 F51 1.376(6) . ?
O52A C53A 1.223(18) . ?
C53A C54A 1.557(18) . ?
C53A C55A 1.538(19) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
O52B C53B 1.237(14) . ?
C53B C54B 1.482(15) . ?
C53B C55B 1.530(14) . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
O52C C53C 1.222(17) . ?
C53C C54C 1.502(17) . ?
C53C C55C 1.509(17) . ?
C54C H54G 0.9800 . ?
C54C H54H 0.9800 . ?
C54C H54I 0.9800 . ?
C55C H55G 0.9800 . ?
C55C H55H 0.9800 . ?
C55C H55I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 79.38(12) . . ?
N2 Fe1 N14 79.43(13) . . ?
N2 Fe1 N29 105.78(13) . . ?
N2 Fe1 N34 95.62(13) . . ?
N14 Fe1 N9 158.79(12) . . ?
N22 Fe1 N2 174.33(13) . . ?
N22 Fe1 N9 103.34(13) . . ?
N22 Fe1 N14 97.85(13) . . ?
N22 Fe1 N29 79.27(12) . . ?
N22 Fe1 N34 79.42(13) . . ?
N29 Fe1 N9 91.04(13) . . ?
N29 Fe1 N14 93.85(14) . . ?
N34 Fe1 N9 91.45(14) . . ?
N34 Fe1 N14 91.47(14) . . ?
N34 Fe1 N29 158.55(13) . . ?
C3 N2 Fe1 120.7(2) . . ?
C3 N2 C7 118.7(3) . . ?
C7 N2 Fe1 119.7(2) . . ?
N2 C3 C4 123.2(3) . . ?
N2 C3 N8 110.4(3) . . ?
C4 C3 N8 126.3(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.2(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 S18 124.8(3) . . ?
C6 C5 S18 115.0(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.3(3) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 123.4(3) . . ?
N2 C7 N13 110.7(3) . . ?
C6 C7 N13 125.9(3) . . ?
N9 N8 C3 116.8(3) . . ?
C12 N8 C3 132.5(3) . . ?
C12 N8 N9 110.6(3) . . ?
N8 N9 Fe1 112.1(2) . . ?
C10 N9 Fe1 142.3(3) . . ?
C10 N9 N8 105.4(3) . . ?
N9 C10 H10 124.5 . . ?
N9 C10 C11 110.9(3) . . ?
C11 C10 H10 124.5 . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 106.1(4) . . ?
C12 C11 H11 127.0 . . ?
N8 C12 C11 107.0(3) . . ?
N8 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 116.5(3) . . ?
C17 N13 C7 131.5(3) . . ?
C17 N13 N14 111.8(3) . . ?
N13 N14 Fe1 112.8(2) . . ?
C15 N14 Fe1 142.6(3) . . ?
C15 N14 N13 104.6(3) . . ?
N14 C15 H15 124.4 . . ?
N14 C15 C16 111.2(4) . . ?
C16 C15 H15 124.4 . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.2(4) . . ?
C17 C16 H16 126.9 . . ?
N13 C17 C16 106.3(4) . . ?
N13 C17 H17 126.9 . . ?
C16 C17 H17 126.9 . . ?
C5 S18 C19 105.04(17) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 110.8(3) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 111.9(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 121.1(2) . . ?
C27 N22 Fe1 120.3(2) . . ?
C27 N22 C23 118.5(3) . . ?
N22 C23 C24 123.6(3) . . ?
N22 C23 N28 110.0(3) . . ?
C24 C23 N28 126.5(3) . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.2(4) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 S38A 116.1(3) . . ?
C24 C25 S38C 113.0(3) . . ?
C26 C25 S38A 123.6(3) . . ?
C26 C25 S38C 125.8(3) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 116.9(3) . . ?
C27 C26 H26 121.5 . . ?
N22 C27 C26 123.6(3) . . ?
N22 C27 N33 110.5(3) . . ?
C26 C27 N33 125.9(3) . . ?
N29 N28 C23 116.7(3) . . ?
C32 N28 C23 132.0(3) . . ?
C32 N28 N29 111.0(3) . . ?
N28 N29 Fe1 112.9(2) . . ?
C30 N29 Fe1 141.5(3) . . ?
C30 N29 N28 105.5(3) . . ?
N29 C30 H30 124.8 . . ?
N29 C30 C31 110.4(3) . . ?
C31 C30 H30 124.8 . . ?
C30 C31 H31 126.8 . . ?
C32 C31 C30 106.4(4) . . ?
C32 C31 H31 126.8 . . ?
N28 C32 C31 106.7(4) . . ?
N28 C32 H32 126.7 . . ?
C31 C32 H32 126.7 . . ?
N34 N33 C27 116.6(3) . . ?
C37 N33 C27 132.5(4) . . ?
C37 N33 N34 110.8(3) . . ?
N33 N34 Fe1 113.0(2) . . ?
C35 N34 Fe1 141.5(3) . . ?
C35 N34 N33 105.5(3) . . ?
N34 C35 H35 124.9 . . ?
N34 C35 C36 110.3(4) . . ?
C36 C35 H35 124.9 . . ?
C35 C36 H36 126.5 . . ?
C37 C36 C35 107.0(4) . . ?
C37 C36 H36 126.5 . . ?
N33 C37 C36 106.5(4) . . ?
N33 C37 H37 126.7 . . ?
C36 C37 H37 126.7 . . ?
C25 S38A C39A 103.0(5) . . ?
C25 S38A C39B 106.9(4) . . ?
S38A C39A H39A 109.4 . . ?
C40A C39A S38A 112.9(13) . . ?
C40A C39A H39A 109.4 . . ?
C41A C39A S38A 104.4(12) . . ?
C41A C39A H39A 109.4 . . ?
C41A C39A C40A 111.3(13) . . ?
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 113.5 . . ?
C40B C39B S38A 100.1(11) . . ?
C40B C39B H39B 113.5 . . ?
C41B C39B S38A 107.0(9) . . ?
C41B C39B H39B 113.5 . . ?
C41B C39B C40B 108.4(11) . . ?
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 . . ?
C39C S38C C25 105.9(4) . . ?
S38C C39C H39C 111.1 . . ?
C40C C39C S38C 113.4(11) . . ?
C40C C39C H39C 111.1 . . ?
C41C C39C S38C 102.2(9) . . ?
C41C C39C H39C 111.1 . . ?
C41C C39C C40C 107.5(10) . . ?
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 B42A F44A 104.4(10) . . ?
F45A B42A F43A 114.3(9) . . ?
F45A B42A F44A 106.3(9) . . ?
F46A B42A F43A 110.9(9) . . ?
F46A B42A F44A 105.8(9) . . ?
F46A B42A F45A 114.2(10) . . ?
F43B B42B F45B 102.8(8) . . ?
F44B B42B F43B 115.2(10) . . ?
F44B B42B F45B 109.2(9) . . ?
F44B B42B F46B 113.6(10) . . ?
F46B B42B F43B 112.1(10) . . ?
F46B B42B F45B 102.4(10) . . ?
F48 B47 F49 110.4(4) . . ?
F48 B47 F50 108.6(3) . . ?
F49 B47 F50 109.0(3) . . ?
F51 B47 F48 109.9(4) . . ?
F51 B47 F49 108.6(3) . . ?
F51 B47 F50 110.4(4) . . ?
O52A C53A C54A 118(2) . . ?
O52A C53A C55A 117(2) . . ?
C55A C53A C54A 111.6(16) . . ?
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 122.8(13) . . ?
O52B C53B C55B 118.5(13) . . ?
C54B C53B C55B 117.9(12) . . ?
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 120.1(17) . . ?
O52C C53C C55C 119.2(17) . . ?
C54C C53C C55C 120.7(15) . . ?
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_acet140
_database_code_depnum_ccdc_archive 'CCDC 1976576'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-23
_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 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                   20.0287(6)
_cell_length_b                   11.7606(3)
_cell_length_c                   16.1962(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.201(2)
_cell_angle_gamma                90.00
_cell_volume                     3742.32(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3872
_cell_measurement_temperature    140(2)
_cell_measurement_theta_min      4.49
_cell_measurement_theta_max      73.41
_exptl_absorpt_coefficient_mu    4.992
_exptl_absorpt_correction_T_min  0.853
_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            red
_exptl_crystal_density_diffrn    1.498
_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  0.0323
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_limit_h_max       24
_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       -20
_diffrn_reflns_number            12041
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.63
_diffrn_reflns_theta_min         4.50
_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                5731
_reflns_number_total             7184
_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         0.734
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7184
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0775
_refine_ls_restrained_S_all      1.040
_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)+(0.0841P)²+9.2122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2008
_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 0.6, 0.25 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
 1.39285 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.39285 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.274524 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.274524 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.39285 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.39285 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.274524 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.274524 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)=FVAR(1)
 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(0.6) F44A(0.6)
 F45A(0.6) F46A(0.6) F43B(0.25) F44B(0.25) F45B(0.25) F46B(0.25) 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(0.15)
 C53A(0.15) C54A(0.15) H54A(0.15) H54B(0.15) H54C(0.15) C55A(0.15) H55A(0.15)
 H55B(0.15) H55C(0.15) O52B(0.3) C53B(0.3) C54B(0.3) H54D(0.3) H54E(0.3)
 H54F(0.3) C55B(0.3) H55D(0.3) H55E(0.3) H55F(0.3) O52C(0.3) C53C(0.3)
 C54C(0.3) H54G(0.3) H54H(0.3) H54I(0.3) C55C(0.3) H55G(0.3) H55H(0.3) H55I(0.3)
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 0.22538(3) 0.61264(7) 0.06355(4) 0.0374(2) Uani 1 1 d . B .
N2 N 0.1252(2) 0.6318(3) 0.0355(2) 0.0390(8) Uani 1 1 d . . .
C3 C 0.0972(2) 0.7084(4) -0.0222(3) 0.0380(10) Uani 1 1 d . . .
C4 C 0.0292(2) 0.7372(4) -0.0356(3) 0.0387(10) Uani 1 1 d . . .
H4 H 0.0106 0.7902 -0.0772 0.046 Uiso 1 1 calc R . .
C5 C -0.0110(2) 0.6850(4) 0.0148(3) 0.0425(10) Uani 1 1 d . . .
C6 C 0.0183(2) 0.6052(4) 0.0760(3) 0.0429(10) Uani 1 1 d . . .
H6 H -0.0078 0.5690 0.1107 0.052 Uiso 1 1 calc R . .
C7 C 0.0859(2) 0.5826(4) 0.0828(3) 0.0391(10) Uani 1 1 d . . .
N8 N 0.1456(2) 0.7550(4) -0.0638(2) 0.0471(10) Uani 1 1 d . . .
N9 N 0.2138(2) 0.7291(4) -0.0318(3) 0.0590(13) Uani 1 1 d . . .
C10 C 0.2501(4) 0.7899(6) -0.0764(5) 0.083(2) Uani 1 1 d . . .
H10 H 0.2979 0.7902 -0.0683 0.100 Uiso 1 1 calc R . .
C11 C 0.2059(4) 0.8540(7) -0.1379(5) 0.096(3) Uani 1 1 d . . .
H11 H 0.2188 0.9032 -0.1778 0.115 Uiso 1 1 calc R . .
C12 C 0.1406(4) 0.8307(5) -0.1285(3) 0.0673(19) Uani 1 1 d . . .
H12 H 0.1003 0.8611 -0.1604 0.081 Uiso 1 1 calc R . .
N13 N 0.1236(2) 0.5065(3) 0.1425(2) 0.0478(10) Uani 1 1 d . . .
N14 N 0.1922(2) 0.5017(4) 0.1448(3) 0.0534(11) Uani 1 1 d . . .
C15 C 0.2145(4) 0.4204(6) 0.1998(4) 0.076(2) Uani 1 1 d . . .
H15 H 0.2601 0.3975 0.2151 0.091 Uiso 1 1 calc R . .
C16 C 0.1611(5) 0.3737(6) 0.2317(4) 0.086(2) Uani 1 1 d . . .
H16 H 0.1640 0.3145 0.2713 0.103 Uiso 1 1 calc R . .
C17 C 0.1030(4) 0.4308(5) 0.1943(4) 0.0656(16) Uani 1 1 d . . .
H17 H 0.0585 0.4192 0.2032 0.079 Uiso 1 1 calc R . .
S18 S -0.09788(6) 0.70813(11) 0.00727(10) 0.0546(4) Uani 1 1 d . . .
C19 C -0.1146(2) 0.8469(4) -0.0423(3) 0.0456(11) Uani 1 1 d . . .
H19 H -0.0946 0.8494 -0.0936 0.055 Uiso 1 1 calc R . .
C20 C -0.0840(3) 0.9401(5) 0.0163(4) 0.0592(14) Uani 1 1 d . . .
H20A H -0.0922 1.0128 -0.0121 0.089 Uiso 1 1 calc R . .
H20B H -0.0353 0.9278 0.0331 0.089 Uiso 1 1 calc R . .
H20C H -0.1046 0.9399 0.0657 0.089 Uiso 1 1 calc R . .
C21 C -0.1916(3) 0.8571(6) -0.0674(5) 0.0690(17) Uani 1 1 d . . .
H21A H -0.2115 0.8526 -0.0175 0.104 Uiso 1 1 calc R . .
H21B H -0.2091 0.7957 -0.1055 0.104 Uiso 1 1 calc R . .
H21C H -0.2032 0.9295 -0.0952 0.104 Uiso 1 1 calc R . .
N22 N 0.32418(19) 0.6011(3) 0.1071(2) 0.0374(8) Uani 1 1 d . B .
C23 C 0.3623(2) 0.5244(4) 0.0769(3) 0.0391(10) Uani 1 1 d . . .
C24 C 0.4302(2) 0.5120(4) 0.1056(3) 0.0435(10) Uani 1 1 d . B .
H24 H 0.4557 0.4583 0.0818 0.052 Uiso 1 1 calc R . .
C25 C 0.4611(2) 0.5825(5) 0.1723(3) 0.0465(11) Uani 1 1 d D . .
C26 C 0.4221(2) 0.6627(4) 0.2052(3) 0.0441(11) Uani 1 1 d . B .
H26 H 0.4415 0.7108 0.2497 0.053 Uiso 1 1 calc R . .
C27 C 0.3542(2) 0.6684(4) 0.1696(3) 0.0361(9) Uani 1 1 d . . .
N28 N 0.3223(2) 0.4624(4) 0.0108(3) 0.0511(11) Uani 1 1 d . . .
N29 N 0.2544(2) 0.4897(4) -0.0104(3) 0.0540(11) Uani 1 1 d . . .
C30 C 0.2292(4) 0.4276(6) -0.0769(3) 0.072(2) Uani 1 1 d . . .
H30 H 0.1836 0.4287 -0.1054 0.087 Uiso 1 1 calc R . .
C31 C 0.2795(4) 0.3613(7) -0.0983(4) 0.091(3) Uani 1 1 d . . .
H31 H 0.2742 0.3090 -0.1429 0.109 Uiso 1 1 calc R . .
C32 C 0.3394(4) 0.3849(6) -0.0425(4) 0.077(2) Uani 1 1 d . . .
H32 H 0.3827 0.3537 -0.0420 0.093 Uiso 1 1 calc R . .
N33 N 0.3073(2) 0.7446(3) 0.1938(2) 0.0409(8) Uani 1 1 d . B .
N34 N 0.2413(2) 0.7380(3) 0.1514(2) 0.0403(8) Uani 1 1 d . . .
C35 C 0.2086(3) 0.8214(5) 0.1820(3) 0.0550(13) Uani 1 1 d . B .
H35 H 0.1620 0.8372 0.1650 0.066 Uiso 1 1 calc R . .
C36 C 0.2537(4) 0.8825(5) 0.2433(4) 0.0716(18) Uani 1 1 d . . .
H36 H 0.2431 0.9457 0.2740 0.086 Uiso 1 1 calc R B .
C37 C 0.3154(3) 0.8323(5) 0.2496(3) 0.0616(15) Uani 1 1 d . B .
H37 H 0.3561 0.8541 0.2856 0.074 Uiso 1 1 calc R . .
S38A S 0.54829(11) 0.5732(3) 0.20304(16) 0.0519(6) Uani 0.67 1 d PD A .
C39A C 0.5718(7) 0.7082(11) 0.2606(10) 0.059(4) Uiso 0.34 1 d PD A 1
H39A H 0.5409 0.7192 0.3009 0.071 Uiso 0.34 1 calc PR A 1
C40A C 0.5674(9) 0.8108(14) 0.2061(11) 0.065(4) Uiso 0.34 1 d PD A 1
H40A H 0.5213 0.8188 0.1744 0.098 Uiso 0.34 1 calc PR A 1
H40B H 0.5986 0.8028 0.1676 0.098 Uiso 0.34 1 calc PR A 1
H40C H 0.5795 0.8776 0.2409 0.098 Uiso 0.34 1 calc PR A 1
C41A C 0.6436(8) 0.6913(16) 0.3107(11) 0.062(4) Uiso 0.34 1 d PD A 1
H41A H 0.6446 0.6254 0.3469 0.092 Uiso 0.34 1 calc PR A 1
H41B H 0.6574 0.7582 0.3448 0.092 Uiso 0.34 1 calc PR A 1
H41C H 0.6746 0.6796 0.2723 0.092 Uiso 0.34 1 calc PR A 1
C39B C 0.5692(8) 0.641(2) 0.3054(9) 0.061(7) Uiso 0.33 1 d PD A 2
H39B H 0.5540 0.7211 0.3040 0.073 Uiso 0.33 1 calc PR A 2
C40B C 0.6457(7) 0.6291(17) 0.3341(12) 0.061(4) Uiso 0.33 1 d PD A 2
H40D H 0.6687 0.6729 0.2972 0.091 Uiso 0.33 1 calc PR A 2
H40E H 0.6584 0.5497 0.3321 0.091 Uiso 0.33 1 calc PR A 2
H40F H 0.6590 0.6571 0.3912 0.091 Uiso 0.33 1 calc PR A 2
C41B C 0.5403(12) 0.566(2) 0.3745(16) 0.101(8) Uiso 0.33 1 d PD A 2
H41D H 0.4910 0.5651 0.3606 0.151 Uiso 0.33 1 calc PR A 2
H41E H 0.5550 0.5999 0.4297 0.151 Uiso 0.33 1 calc PR A 2
H41F H 0.5577 0.4893 0.3747 0.151 Uiso 0.33 1 calc PR A 2
S38C S 0.5484(3) 0.5341(4) 0.2182(3) 0.0428(14) Uiso 0.33 1 d PD B 3
C39C C 0.5699(8) 0.6124(16) 0.3167(10) 0.053(6) Uiso 0.33 1 d PD B 3
H39C H 0.5318 0.6135 0.3475 0.064 Uiso 0.33 1 calc PR B 3
C40C C 0.5928(16) 0.7343(19) 0.298(2) 0.118(10) Uiso 0.33 1 d PD B 3
H40G H 0.5544 0.7752 0.2651 0.177 Uiso 0.33 1 calc PR B 3
H40H H 0.6289 0.7296 0.2655 0.177 Uiso 0.33 1 calc PR B 3
H40I H 0.6092 0.7740 0.3500 0.177 Uiso 0.33 1 calc PR B 3
C41C C 0.6304(11) 0.5477(19) 0.3637(15) 0.092(7) Uiso 0.33 1 d PD B 3
H41G H 0.6155 0.4748 0.3815 0.137 Uiso 0.33 1 calc PR B 3
H41H H 0.6518 0.5910 0.4127 0.137 Uiso 0.33 1 calc PR B 3
H41I H 0.6628 0.5357 0.3272 0.137 Uiso 0.33 1 calc PR B 3
B42 B 0.4436(4) 0.7720(7) 0.4560(4) 0.074(2) Uani 1 1 d D . .
F43A F 0.5145(4) 0.7768(7) 0.4824(5) 0.096(2) Uiso 0.60 1 d PD C 1
F44A F 0.4201(5) 0.8762(7) 0.4290(6) 0.087(3) Uiso 0.60 1 d PD C 1
F45A F 0.4158(3) 0.7311(6) 0.5222(4) 0.0539(19) Uiso 0.60 1 d PD C 1
F46A F 0.4305(5) 0.6879(8) 0.3929(5) 0.109(3) Uiso 0.60 1 d PD C 1
F43B F 0.5071(5) 0.8178(10) 0.5082(7) 0.047(3) Uiso 0.25 1 d PD C 2
F44B F 0.4014(10) 0.8644(14) 0.4314(12) 0.068(6) Uiso 0.25 1 d PD C 2
F45B F 0.4167(9) 0.7047(15) 0.5110(11) 0.078(7) Uiso 0.25 1 d PD C 2
F46B F 0.4633(10) 0.7208(17) 0.3912(10) 0.106(6) Uiso 0.25 1 d PD C 2
F43C F 0.4661(8) 0.8099(15) 0.3787(10) 0.039(4) Uiso 0.15 1 d P C 3
F44C F 0.469(2) 0.752(4) 0.519(3) 0.118(11) Uiso 0.15 1 d P C 3
F45C F 0.3918(10) 0.6897(15) 0.3914(11) 0.040(4) Uiso 0.15 1 d P C 3
F46C F 0.3774(12) 0.8662(18) 0.4399(13) 0.048(5) Uiso 0.15 1 d P C 3
B47A B 0.0699(7) 1.0174(12) 0.2382(8) 0.045(6) Uiso 0.50 1 d PD D 1
F48A F 0.1250(4) 1.0871(7) 0.2540(5) 0.068(2) Uiso 0.50 1 d PD D 1
F49A F 0.0188(4) 1.0970(8) 0.2153(6) 0.067(3) Uiso 0.50 1 d PD D 1
F50A F 0.0566(4) 0.9482(7) 0.3051(5) 0.057(2) Uiso 0.50 1 d PD D 1
F51A F 0.0712(3) 0.9505(6) 0.1674(4) 0.0495(16) Uiso 0.50 1 d PD D 1
B47B B 0.0674(7) 1.0022(13) 0.2316(9) 0.056(7) Uiso 0.50 1 d PD E 2
F48B F 0.1320(4) 1.0554(7) 0.2359(5) 0.061(2) Uiso 0.50 1 d PD E 2
F49B F 0.0079(4) 1.0707(8) 0.2119(5) 0.061(3) Uiso 0.50 1 d PD E 2
F50B F 0.0736(4) 0.9637(6) 0.3136(4) 0.049(2) Uiso 0.50 1 d PD E 2
F51B F 0.0618(4) 0.9125(7) 0.1754(4) 0.061(2) Uiso 0.50 1 d PD E 2
O52A O 0.685(2) 0.561(4) 0.602(2) 0.108(12) Uiso 0.15 1 d PD F 1
C53A C 0.660(2) 0.528(5) 0.532(3) 0.093(17) Uiso 0.15 1 d PD F 1
C54A C 0.585(2) 0.546(6) 0.500(4) 0.13(2) Uiso 0.15 1 d PD F 1
H54A H 0.5667 0.5952 0.5387 0.190 Uiso 0.15 1 calc PR F 1
H54B H 0.5611 0.4739 0.4954 0.190 Uiso 0.15 1 calc PR F 1
H54C H 0.5776 0.5823 0.4449 0.190 Uiso 0.15 1 calc PR F 1
C55A C 0.698(3) 0.445(5) 0.486(3) 0.12(2) Uiso 0.15 1 d PD F 1
H55A H 0.7444 0.4369 0.5163 0.176 Uiso 0.15 1 calc PR F 1
H55B H 0.6977 0.4728 0.4297 0.176 Uiso 0.15 1 calc PR F 1
H55C H 0.6753 0.3713 0.4827 0.176 Uiso 0.15 1 calc PR F 1
O52B O 0.6591(11) 0.541(3) 0.6692(14) 0.145(9) Uiso 0.30 1 d PD G 2
C53B C 0.6171(11) 0.558(3) 0.6065(14) 0.084(8) Uiso 0.30 1 d PD G 2
C54B C 0.6323(15) 0.553(3) 0.5193(14) 0.100(9) Uiso 0.30 1 d PD G 2
H54D H 0.6808 0.5428 0.5228 0.151 Uiso 0.30 1 calc PR G 2
H54E H 0.6180 0.6236 0.4901 0.151 Uiso 0.30 1 calc PR G 2
H54F H 0.6080 0.4900 0.4887 0.151 Uiso 0.30 1 calc PR G 2
C55B C 0.5422(10) 0.561(3) 0.6135(16) 0.092(8) Uiso 0.30 1 d PD G 2
H55D H 0.5388 0.5707 0.6720 0.137 Uiso 0.30 1 calc PR G 2
H55E H 0.5205 0.4899 0.5926 0.137 Uiso 0.30 1 calc PR G 2
H55F H 0.5198 0.6236 0.5805 0.137 Uiso 0.30 1 calc PR G 2
O52C O 0.6438(12) 0.611(3) 0.7289(14) 0.154(10) Uiso 0.30 1 d PD H 3
C53C C 0.6067(11) 0.593(3) 0.6606(15) 0.099(8) Uiso 0.30 1 d PD H 3
C54C C 0.6344(14) 0.563(3) 0.5844(15) 0.095(9) Uiso 0.30 1 d PD H 3
H54G H 0.6836 0.5589 0.5991 0.143 Uiso 0.30 1 calc PR H 3
H54H H 0.6212 0.6209 0.5417 0.143 Uiso 0.30 1 calc PR H 3
H54I H 0.6164 0.4900 0.5628 0.143 Uiso 0.30 1 calc PR H 3
C55C C 0.5307(10) 0.600(3) 0.6556(17) 0.091(8) Uiso 0.30 1 d PD H 3
H55G H 0.5215 0.6419 0.7036 0.137 Uiso 0.30 1 calc PR H 3
H55H H 0.5120 0.5238 0.6558 0.137 Uiso 0.30 1 calc PR H 3
H55I H 0.5099 0.6385 0.6041 0.137 Uiso 0.30 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 1.981(4) . ?
Fe1 N9 2.044(4) . ?
Fe1 N14 2.054(5) . ?
Fe1 N22 1.972(4) . ?
Fe1 N29 2.033(5) . ?
Fe1 N34 2.030(4) . ?
N2 C3 1.341(5) . ?
N2 C7 1.333(6) . ?
C3 C4 1.379(6) . ?
C3 N8 1.395(6) . ?
C4 H4 0.9400 . ?
C4 C5 1.396(7) . ?
C5 C6 1.407(6) . ?
C5 S18 1.742(5) . ?
C6 H6 0.9400 . ?
C6 C7 1.364(7) . ?
C7 N13 1.422(5) . ?
N8 N9 1.397(6) . ?
N8 C12 1.364(6) . ?
N9 C10 1.329(7) . ?
C10 H10 0.9400 . ?
C10 C11 1.415(10) . ?
C11 H11 0.9400 . ?
C11 C12 1.373(10) . ?
C12 H12 0.9400 . ?
N13 N14 1.367(6) . ?
N13 C17 1.342(7) . ?
N14 C15 1.323(7) . ?
C15 H15 0.9400 . ?
C15 C16 1.389(11) . ?
C16 H16 0.9400 . ?
C16 C17 1.377(9) . ?
C17 H17 0.9400 . ?
S18 C19 1.821(5) . ?
C19 H19 0.9900 . ?
C19 C20 1.501(8) . ?
C19 C21 1.521(7) . ?
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 1.335(6) . ?
N22 C27 1.333(6) . ?
C23 C24 1.357(6) . ?
C23 N28 1.410(6) . ?
C24 H24 0.9400 . ?
C24 C25 1.406(7) . ?
C25 C26 1.394(7) . ?
C25 S38A 1.724(5) . ?
C25 S38C 1.851(7) . ?
C26 H26 0.9400 . ?
C26 C27 1.371(6) . ?
C27 N33 1.408(6) . ?
N28 N29 1.374(6) . ?
N28 C32 1.345(7) . ?
N29 C30 1.318(7) . ?
C30 H30 0.9400 . ?
C30 C31 1.370(11) . ?
C31 H31 0.9400 . ?
C31 C32 1.383(10) . ?
C32 H32 0.9400 . ?
N33 N34 1.368(5) . ?
N33 C37 1.360(6) . ?
N34 C35 1.327(6) . ?
C35 H35 0.9400 . ?
C35 C36 1.404(9) . ?
C36 H36 0.9400 . ?
C36 C37 1.356(9) . ?
C37 H37 0.9400 . ?
S38A C39A 1.855(13) . ?
S38A C39B 1.813(14) . ?
C39A H39A 0.9900 . ?
C39A C40A 1.487(16) . ?
C39A C41A 1.522(15) . ?
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 1.519(16) . ?
C39B C41B 1.615(18) . ?
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 1.820(13) . ?
C39C H39C 0.9900 . ?
C39C C40C 1.554(18) . ?
C39C C41C 1.506(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 1.401(10) . ?
B42 F44A 1.355(10) . ?
B42 F45A 1.387(9) . ?
B42 F46A 1.409(10) . ?
B42 F43B 1.484(11) . ?
B42 F44B 1.388(13) . ?
B42 F45B 1.377(13) . ?
B42 F46B 1.333(13) . ?
B42 F43C 1.480(18) . ?
B42 F44C 1.07(4) . ?
B42 F45C 1.639(19) . ?
B42 F46C 1.71(2) . ?
B47A F48A 1.358(14) . ?
B47A F49A 1.384(13) . ?
B47A F50A 1.422(13) . ?
B47A F51A 1.394(14) . ?
B47B F48B 1.427(14) . ?
B47B F49B 1.422(14) . ?
B47B F50B 1.386(14) . ?
B47B F51B 1.383(15) . ?
O52A C53A 1.211(18) . ?
C53A C54A 1.523(19) . ?
C53A C55A 1.510(18) . ?
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 1.203(16) . ?
C53B C54B 1.503(17) . ?
C53B C55B 1.526(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 1.226(17) . ?
C53C C54C 1.490(17) . ?
C53C C55C 1.509(17) . ?
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 77.83(17) . . ?
N2 Fe1 N14 77.26(16) . . ?
N2 Fe1 N29 109.79(16) . . ?
N2 Fe1 N34 95.32(15) . . ?
N9 Fe1 N14 155.06(18) . . ?
N22 Fe1 N2 172.08(15) . . ?
N22 Fe1 N9 106.00(18) . . ?
N22 Fe1 N14 98.87(16) . . ?
N22 Fe1 N29 77.27(16) . . ?
N22 Fe1 N34 77.82(15) . . ?
N29 Fe1 N9 92.03(19) . . ?
N29 Fe1 N14 95.22(18) . . ?
N34 Fe1 N9 91.27(19) . . ?
N34 Fe1 N14 92.21(17) . . ?
N34 Fe1 N29 154.81(16) . . ?
C3 N2 Fe1 120.3(3) . . ?
C7 N2 Fe1 120.3(3) . . ?
C7 N2 C3 118.5(4) . . ?
N2 C3 C4 122.8(4) . . ?
N2 C3 N8 111.3(4) . . ?
C4 C3 N8 125.8(4) . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.7(4) . . ?
C5 C4 H4 121.2 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 S18 124.9(3) . . ?
C6 C5 S18 115.3(4) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.3(5) . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C6 123.9(4) . . ?
N2 C7 N13 111.7(4) . . ?
C6 C7 N13 124.5(4) . . ?
C3 N8 N9 117.2(4) . . ?
C12 N8 C3 132.3(5) . . ?
C12 N8 N9 110.3(5) . . ?
N8 N9 Fe1 112.7(3) . . ?
C10 N9 Fe1 141.0(4) . . ?
C10 N9 N8 106.3(5) . . ?
N9 C10 H10 125.2 . . ?
N9 C10 C11 109.6(6) . . ?
C11 C10 H10 125.2 . . ?
C10 C11 H11 126.5 . . ?
C12 C11 C10 107.1(5) . . ?
C12 C11 H11 126.5 . . ?
N8 C12 C11 106.7(5) . . ?
N8 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 116.3(4) . . ?
C17 N13 C7 130.9(5) . . ?
C17 N13 N14 112.6(4) . . ?
N13 N14 Fe1 113.9(3) . . ?
C15 N14 Fe1 141.4(5) . . ?
C15 N14 N13 104.7(5) . . ?
N14 C15 H15 124.7 . . ?
N14 C15 C16 110.7(6) . . ?
C16 C15 H15 124.7 . . ?
C15 C16 H16 126.6 . . ?
C17 C16 C15 106.8(6) . . ?
C17 C16 H16 126.6 . . ?
N13 C17 C16 105.2(6) . . ?
N13 C17 H17 127.4 . . ?
C16 C17 H17 127.4 . . ?
C5 S18 C19 105.5(2) . . ?
S18 C19 H19 109.1 . . ?
C20 C19 S18 111.0(4) . . ?
C20 C19 H19 109.1 . . ?
C20 C19 C21 112.3(5) . . ?
C21 C19 S18 106.2(4) . . ?
C21 C19 H19 109.1 . . ?
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(3) . . ?
C27 N22 Fe1 120.3(3) . . ?
C27 N22 C23 118.2(4) . . ?
N22 C23 C24 123.7(4) . . ?
N22 C23 N28 110.2(4) . . ?
C24 C23 N28 126.1(4) . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.4(4) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 S38A 117.0(4) . . ?
C24 C25 S38C 111.5(4) . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 S38A 122.9(4) . . ?
C26 C25 S38C 127.6(4) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.1(4) . . ?
C27 C26 H26 121.4 . . ?
N22 C27 C26 123.7(4) . . ?
N22 C27 N33 111.2(4) . . ?
C26 C27 N33 125.1(4) . . ?
N29 N28 C23 117.3(4) . . ?
C32 N28 C23 131.2(5) . . ?
C32 N28 N29 111.2(5) . . ?
N28 N29 Fe1 113.7(3) . . ?
C30 N29 Fe1 140.1(5) . . ?
C30 N29 N28 106.1(5) . . ?
N29 C30 H30 125.1 . . ?
N29 C30 C31 109.8(6) . . ?
C31 C30 H30 125.1 . . ?
C30 C31 H31 126.0 . . ?
C30 C31 C32 107.9(6) . . ?
C32 C31 H31 126.0 . . ?
N28 C32 C31 104.9(7) . . ?
N28 C32 H32 127.5 . . ?
C31 C32 H32 127.5 . . ?
N34 N33 C27 117.1(4) . . ?
C37 N33 C27 131.9(5) . . ?
C37 N33 N34 110.8(4) . . ?
N33 N34 Fe1 113.5(3) . . ?
C35 N34 Fe1 140.9(4) . . ?
C35 N34 N33 105.6(4) . . ?
N34 C35 H35 124.8 . . ?
N34 C35 C36 110.3(5) . . ?
C36 C35 H35 124.8 . . ?
C35 C36 H36 126.8 . . ?
C37 C36 C35 106.3(5) . . ?
C37 C36 H36 126.8 . . ?
N33 C37 H37 126.5 . . ?
C36 C37 N33 106.9(5) . . ?
C36 C37 H37 126.5 . . ?
C25 S38A C39A 103.6(5) . . ?
C25 S38A C39B 106.1(6) . . ?
S38A C39A H39A 108.2 . . ?
C40A C39A S38A 114.6(12) . . ?
C40A C39A H39A 108.2 . . ?
C40A C39A C41A 111.3(12) . . ?
C41A C39A S38A 106.1(11) . . ?
C41A C39A H39A 108.2 . . ?
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 112.5 . . ?
C40B C39B S38A 106.2(12) . . ?
C40B C39B H39B 112.5 . . ?
C40B C39B C41B 102.3(13) . . ?
C41B C39B S38A 110.2(15) . . ?
C41B C39B H39B 112.5 . . ?
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 . . ?
C39C S38C C25 103.9(6) . . ?
S38C C39C H39C 112.0 . . ?
C40C C39C S38C 108.7(17) . . ?
C40C C39C H39C 112.0 . . ?
C41C C39C S38C 102.6(14) . . ?
C41C C39C H39C 112.0 . . ?
C41C C39C C40C 109.2(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 106.6(7) . . ?
F44A B42 F43A 109.3(8) . . ?
F44A B42 F45A 113.3(7) . . ?
F44A B42 F46A 113.3(7) . . ?
F45A B42 F43A 108.3(7) . . ?
F45A B42 F46A 105.7(7) . . ?
F44B B42 F43B 106.6(10) . . ?
F45B B42 F43B 103.9(10) . . ?
F45B B42 F44B 110.1(11) . . ?
F46B B42 F43B 105.1(10) . . ?
F46B B42 F44B 112.5(11) . . ?
F46B B42 F45B 117.5(12) . . ?
F43C B42 F45C 84.1(10) . . ?
F43C B42 F46C 91.7(11) . . ?
F44C B42 F43C 135(2) . . ?
F44C B42 F45C 127(2) . . ?
F44C B42 F46C 120(2) . . ?
F45C B42 F46C 84.8(10) . . ?
F48A B47A F49A 100.1(10) . . ?
F48A B47A F50A 117.9(11) . . ?
F48A B47A F51A 110.6(10) . . ?
F49A B47A F50A 110.6(10) . . ?
F49A B47A F51A 107.0(10) . . ?
F51A B47A F50A 109.8(11) . . ?
F49B B47B F48B 118.3(12) . . ?
F50B B47B F48B 100.7(10) . . ?
F50B B47B F49B 108.4(11) . . ?
F51B B47B F48B 108.9(11) . . ?
F51B B47B F49B 109.1(11) . . ?
F51B B47B F50B 111.2(11) . . ?
O52A C53A C54A 118.2(19) . . ?
O52A C53A C55A 121(2) . . ?
C55A C53A C54A 118.8(18) . . ?
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 123.4(18) . . ?
O52B C53B C55B 118.6(17) . . ?
C54B C53B C55B 116.9(15) . . ?
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 122.0(17) . . ?
O52C C53C C55C 117.9(16) . . ?
C54C C53C C55C 120.1(15) . . ?
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_acet210
_database_code_depnum_ccdc_archive 'CCDC 1976581'
_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                   20.3565(2)
_cell_length_b                   11.8296(2)
_cell_length_c                   16.1440(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.298(1)
_cell_angle_gamma                90.00
_cell_volume                     3812.29(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5091
_cell_measurement_temperature    210(2)
_cell_measurement_theta_min      4.33
_cell_measurement_theta_max      73.63
_exptl_absorpt_coefficient_mu    4.901
_exptl_absorpt_correction_T_min  0.751
_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    1.470
_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  0.0233
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -25
_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            12385
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.73
_diffrn_reflns_theta_min         4.34
_diffrn_ambient_temperature      210(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.949
_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                6144
_reflns_number_total             7314
_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         0.963
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.075
_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     531
_refine_ls_number_reflns         7314
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.082
_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)+(0.1106P)²+3.6678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1923
_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 0.5, 0.4 and 0.1 which share 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 acetone solvent 
 molecule is also badly disordered. Three partial solvent sites were located 
 in the Fourier map, which were each refined with 0.25-occupancy. 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
 1.39648 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.39648 with sigma of 0.02
 B42-F43C = B42-F44C = B42-F45C = B42-F46C
 1.39648 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.280452 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.280452 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.280452 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.39648 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.39648 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.280452 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.280452 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(0.5) F44A(0.5)
 F45A(0.5) F46A(0.5) 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(0.25)
 C53A(0.25) C54A(0.25) H(0.25) HA(0.25) HB(0.25) C55A(0.25) HC(0.25) HD(0.25)
 HE(0.25) O52B(0.15) C53B(0.15) C54B(0.15) HF(0.15) HG(0.15) HH(0.15)
 C55B(0.15) HI(0.15) HJ(0.15) HK(0.15) O52C(0.35) C53C(0.35) C54C(0.35)
 HL(0.35) HM(0.35) HN(0.35) C55C(0.35) HO(0.35) HP(0.35) HQ(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(H,HA,HB), C55A(HC,
 HD,HE), C54B(HF,HG,HH), C55B(HI,HJ,HK), C54C(HL,HM,HN), C55C(HO,HP,HQ)
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 0.22354(2) 0.60256(5) 0.05636(3) 0.03711(18) Uani 1 1 d . B .
N2 N 0.11793(14) 0.6264(2) 0.03322(18) 0.0353(6) Uani 1 1 d . . .
C3 C 0.08881(16) 0.7018(3) -0.0236(2) 0.0355(7) Uani 1 1 d . . .
C4 C 0.02247(16) 0.7344(3) -0.0333(2) 0.0394(8) Uani 1 1 d . . .
H4 H 0.0035 0.7877 -0.0743 0.047 Uiso 1 1 calc R . .
C5 C -0.01496(17) 0.6848(3) 0.0206(2) 0.0411(8) Uani 1 1 d . . .
C6 C 0.01446(18) 0.6044(3) 0.0802(3) 0.0430(8) Uani 1 1 d . . .
H6 H -0.0102 0.5691 0.1165 0.052 Uiso 1 1 calc R . .
C7 C 0.08036(17) 0.5793(3) 0.0834(2) 0.0369(7) Uani 1 1 d . . .
N8 N 0.13321(14) 0.7467(3) -0.07159(18) 0.0379(6) Uani 1 1 d . . .
N9 N 0.19920(15) 0.7174(3) -0.0500(2) 0.0470(8) Uani 1 1 d . . .
C10 C 0.2288(2) 0.7738(5) -0.1027(3) 0.0642(13) Uani 1 1 d . . .
H10 H 0.2751 0.7715 -0.1023 0.077 Uiso 1 1 calc R . .
C11 C 0.1828(2) 0.8374(5) -0.1594(3) 0.0637(12) Uani 1 1 d . . .
H11 H 0.1918 0.8834 -0.2033 0.076 Uiso 1 1 calc R . .
C12 C 0.1223(2) 0.8193(4) -0.1383(2) 0.0485(9) Uani 1 1 d . . .
H12 H 0.0810 0.8507 -0.1645 0.058 Uiso 1 1 calc R . .
N13 N 0.11626(15) 0.5007(3) 0.1411(2) 0.0420(7) Uani 1 1 d . . .
N14 N 0.18362(15) 0.4903(3) 0.1440(2) 0.0446(7) Uani 1 1 d . . .
C15 C 0.2025(2) 0.4079(4) 0.1994(3) 0.0587(11) Uani 1 1 d . . .
H15 H 0.2468 0.3815 0.2151 0.070 Uiso 1 1 calc R . .
C16 C 0.1484(3) 0.3650(5) 0.2313(3) 0.0659(13) Uani 1 1 d . . .
H16 H 0.1492 0.3063 0.2707 0.079 Uiso 1 1 calc R . .
C17 C 0.0942(2) 0.4267(4) 0.1930(3) 0.0535(10) Uani 1 1 d . . .
H17 H 0.0500 0.4190 0.2012 0.064 Uiso 1 1 calc R . .
S18 S -0.10001(4) 0.71094(9) 0.01789(8) 0.0541(3) Uani 1 1 d . . .
C19 C -0.11750(19) 0.8460(4) -0.0368(3) 0.0506(9) Uani 1 1 d . . .
H19 H -0.1006 0.8439 -0.0903 0.061 Uiso 1 1 calc R . .
C20 C -0.0854(3) 0.9417(4) 0.0162(4) 0.0704(13) Uani 1 1 d . . .
H20A H -0.0931 1.0115 -0.0158 0.106 Uiso 1 1 calc R . .
H20B H -0.0376 0.9282 0.0324 0.106 Uiso 1 1 calc R . .
H20C H -0.1045 0.9477 0.0665 0.106 Uiso 1 1 calc R . .
C21 C -0.1932(2) 0.8555(5) -0.0566(4) 0.0792(16) Uani 1 1 d . . .
H21A H -0.2100 0.8563 -0.0044 0.119 Uiso 1 1 calc R . .
H21B H -0.2120 0.7915 -0.0907 0.119 Uiso 1 1 calc R . .
H21C H -0.2061 0.9250 -0.0875 0.119 Uiso 1 1 calc R . .
N22 N 0.32726(14) 0.5928(2) 0.10681(18) 0.0360(6) Uani 1 1 d . B .
C23 C 0.36594(16) 0.5165(3) 0.0786(2) 0.0365(7) Uani 1 1 d . . .
C24 C 0.43360(17) 0.5055(4) 0.1094(2) 0.0448(8) Uani 1 1 d . B .
H24 H 0.4594 0.4513 0.0875 0.054 Uiso 1 1 calc R . .
C25 C 0.46225(17) 0.5782(4) 0.1746(3) 0.0497(9) Uani 1 1 d D . .
C26 C 0.42337(18) 0.6586(4) 0.2044(2) 0.0484(9) Uani 1 1 d . B .
H26 H 0.4419 0.7084 0.2482 0.058 Uiso 1 1 calc R . .
C27 C 0.35648(17) 0.6630(3) 0.1676(2) 0.0375(7) Uani 1 1 d . . .
N28 N 0.32994(14) 0.4502(3) 0.0122(2) 0.0410(7) Uani 1 1 d . . .
N29 N 0.26317(14) 0.4734(3) -0.01554(19) 0.0407(7) Uani 1 1 d . . .
C30 C 0.2441(2) 0.4071(4) -0.0814(3) 0.0506(10) Uani 1 1 d . . .
H30 H 0.2003 0.4046 -0.1136 0.061 Uiso 1 1 calc R . .
C31 C 0.2967(2) 0.3418(5) -0.0970(3) 0.0660(13) Uani 1 1 d . . .
H31 H 0.2953 0.2877 -0.1400 0.079 Uiso 1 1 calc R . .
C32 C 0.3515(2) 0.3723(4) -0.0364(3) 0.0619(12) Uani 1 1 d . . .
H32 H 0.3953 0.3439 -0.0304 0.074 Uiso 1 1 calc R . .
N33 N 0.31130(15) 0.7430(3) 0.18930(19) 0.0416(7) Uani 1 1 d . B .
N34 N 0.24613(15) 0.7390(3) 0.1477(2) 0.0428(7) Uani 1 1 d . . .
C35 C 0.2170(2) 0.8275(4) 0.1764(3) 0.0534(10) Uani 1 1 d . B .
H35 H 0.1716 0.8467 0.1589 0.064 Uiso 1 1 calc R . .
C36 C 0.2624(3) 0.8876(4) 0.2354(3) 0.0651(13) Uani 1 1 d . . .
H36 H 0.2536 0.9528 0.2647 0.078 Uiso 1 1 calc R B .
C37 C 0.3224(2) 0.8328(4) 0.2425(3) 0.0571(10) Uani 1 1 d . B .
H37 H 0.3633 0.8533 0.2772 0.069 Uiso 1 1 calc R . .
S38A S 0.54945(7) 0.5731(2) 0.20767(13) 0.0544(5) Uani 0.67 1 d PD A .
C39A C 0.5705(6) 0.7057(10) 0.2663(9) 0.056(3) Uiso 0.34 1 d PD A 1
H39A H 0.5404 0.7170 0.3068 0.067 Uiso 0.34 1 calc PR A 1
C40A C 0.5665(7) 0.8075(11) 0.2070(8) 0.058(3) Uiso 0.34 1 d PD A 1
H40A H 0.5210 0.8156 0.1755 0.088 Uiso 0.34 1 calc PR A 1
H40B H 0.5966 0.7961 0.1680 0.088 Uiso 0.34 1 calc PR A 1
H40C H 0.5794 0.8754 0.2398 0.088 Uiso 0.34 1 calc PR A 1
C41A C 0.6425(6) 0.6927(12) 0.3135(8) 0.053(3) Uiso 0.34 1 d PD A 1
H41A H 0.6458 0.6275 0.3505 0.080 Uiso 0.34 1 calc PR A 1
H41B H 0.6559 0.7601 0.3467 0.080 Uiso 0.34 1 calc PR A 1
H41C H 0.6716 0.6822 0.2732 0.080 Uiso 0.34 1 calc PR A 1
C39B C 0.5687(7) 0.6410(17) 0.3085(8) 0.064(5) Uiso 0.33 1 d PD A 2
H39B H 0.5514 0.7194 0.3060 0.077 Uiso 0.33 1 calc PR A 2
C40B C 0.6438(6) 0.6370(14) 0.3372(10) 0.061(3) Uiso 0.33 1 d PD A 2
H40D H 0.6648 0.6816 0.2991 0.091 Uiso 0.33 1 calc PR A 2
H40E H 0.6590 0.5593 0.3371 0.091 Uiso 0.33 1 calc PR A 2
H40F H 0.6559 0.6675 0.3939 0.091 Uiso 0.33 1 calc PR A 2
C41B C 0.5413(8) 0.5656(14) 0.3794(11) 0.075(4) Uiso 0.33 1 d PD A 2
H41D H 0.4927 0.5637 0.3663 0.112 Uiso 0.33 1 calc PR A 2
H41E H 0.5563 0.5990 0.4347 0.112 Uiso 0.33 1 calc PR A 2
H41F H 0.5586 0.4892 0.3793 0.112 Uiso 0.33 1 calc PR A 2
S38C S 0.5455(2) 0.5309(4) 0.2225(3) 0.0545(13) Uiso 0.33 1 d PD B 3
C39C C 0.5662(7) 0.6108(15) 0.3213(9) 0.058(4) Uiso 0.33 1 d PD B 3
H39C H 0.5288 0.6164 0.3521 0.069 Uiso 0.33 1 calc PR B 3
C40C C 0.5843(18) 0.726(2) 0.283(2) 0.158(15) Uiso 0.33 1 d PD B 3
H40G H 0.5439 0.7607 0.2512 0.236 Uiso 0.33 1 calc PR B 3
H40H H 0.6154 0.7123 0.2454 0.236 Uiso 0.33 1 calc PR B 3
H40I H 0.6049 0.7762 0.3280 0.236 Uiso 0.33 1 calc PR B 3
C41C C 0.6296(12) 0.562(2) 0.3732(16) 0.123(8) Uiso 0.33 1 d PD B 3
H41G H 0.6203 0.4882 0.3940 0.185 Uiso 0.33 1 calc PR B 3
H41H H 0.6459 0.6119 0.4206 0.185 Uiso 0.33 1 calc PR B 3
H41I H 0.6632 0.5557 0.3384 0.185 Uiso 0.33 1 calc PR B 3
B42 B 0.4332(3) 0.7703(5) 0.4522(4) 0.0737(17) Uani 1 1 d D . .
F43A F 0.5014(5) 0.7679(11) 0.4710(8) 0.163(5) Uiso 0.50 1 d PD C 1
F44A F 0.4148(5) 0.8784(7) 0.4278(6) 0.109(3) Uiso 0.50 1 d PD C 1
F45A F 0.4091(4) 0.7268(7) 0.5196(4) 0.081(2) Uiso 0.50 1 d PD C 1
F46A F 0.4019(4) 0.6904(7) 0.3891(5) 0.090(2) Uiso 0.50 1 d PD C 1
F43B F 0.4932(4) 0.8110(8) 0.5060(5) 0.077(2) Uiso 0.40 1 d PD C 2
F44B F 0.3837(4) 0.8614(7) 0.4338(5) 0.0612(18) Uiso 0.40 1 d PD C 2
F45B F 0.4050(11) 0.7019(17) 0.5078(13) 0.262(16) Uiso 0.40 1 d PD C 2
F46B F 0.4470(6) 0.7087(9) 0.3899(6) 0.113(3) Uiso 0.40 1 d PD C 2
F43C F 0.4644(6) 0.8089(10) 0.3825(7) 0.012(2) Uiso 0.10 1 d PD C 3
F44C F 0.4777(11) 0.759(2) 0.5240(11) 0.068(7) Uiso 0.10 1 d PD C 3
F45C F 0.4154(19) 0.6539(16) 0.422(2) 0.21(4) Uiso 0.10 1 d PD C 3
F46C F 0.3746(8) 0.823(2) 0.4531(14) 0.050(6) Uiso 0.10 1 d PD C 3
B47A B 0.0778(5) 1.0189(9) 0.2343(6) 0.038(2) Uiso 0.50 1 d PD D 1
F48A F 0.1366(3) 1.0748(6) 0.2501(5) 0.075(2) Uiso 0.50 1 d PD D 1
F49A F 0.0296(4) 1.1007(6) 0.2154(5) 0.070(2) Uiso 0.50 1 d PD D 1
F50A F 0.0635(3) 0.9444(6) 0.3008(4) 0.0632(17) Uiso 0.50 1 d PD D 1
F51A F 0.0748(3) 0.9442(6) 0.1643(4) 0.0704(17) Uiso 0.50 1 d PD D 1
B47B B 0.0723(5) 0.9909(10) 0.2316(7) 0.050(3) Uiso 0.50 1 d PD E 2
F48B F 0.1366(3) 1.0443(6) 0.2305(4) 0.0655(18) Uiso 0.50 1 d PD E 2
F49B F 0.0185(3) 1.0663(6) 0.2073(4) 0.0676(19) Uiso 0.50 1 d PD E 2
F50B F 0.0795(3) 0.9721(6) 0.3174(4) 0.0620(16) Uiso 0.50 1 d PD E 2
F51B F 0.0660(4) 0.9047(6) 0.1779(4) 0.0744(19) Uiso 0.50 1 d PD E 2
O52A O 0.6918(12) 0.553(2) 0.6073(14) 0.126(8) Uiso 0.25 1 d PD F 1
C53A C 0.6605(11) 0.520(3) 0.5404(16) 0.089(10) Uiso 0.25 1 d PD F 1
C54A C 0.5876(11) 0.548(3) 0.514(2) 0.122(11) Uiso 0.25 1 d PD F 1
H H 0.5739 0.5957 0.5564 0.183 Uiso 0.25 1 calc PR F 1
HA H 0.5617 0.4783 0.5087 0.183 Uiso 0.25 1 calc PR F 1
HB H 0.5799 0.5867 0.4603 0.183 Uiso 0.25 1 calc PR F 1
C55A C 0.6936(17) 0.442(3) 0.486(2) 0.145(14) Uiso 0.25 1 d PD F 1
HC H 0.7400 0.4299 0.5135 0.218 Uiso 0.25 1 calc PR F 1
HD H 0.6916 0.4753 0.4312 0.218 Uiso 0.25 1 calc PR F 1
HE H 0.6703 0.3697 0.4803 0.218 Uiso 0.25 1 calc PR F 1
O52B O 0.6618(15) 0.537(3) 0.6851(19) 0.119(12) Uiso 0.15 1 d PD G 2
C53B C 0.6260(12) 0.557(3) 0.6160(16) 0.054(6) Uiso 0.15 1 d PD G 2
C54B C 0.656(3) 0.537(12) 0.538(2) 0.21(7) Uiso 0.15 1 d PD G 2
HF H 0.7041 0.5282 0.5548 0.316 Uiso 0.15 1 calc PR G 2
HG H 0.6460 0.6007 0.5000 0.316 Uiso 0.15 1 calc PR G 2
HH H 0.6368 0.4688 0.5098 0.316 Uiso 0.15 1 calc PR G 2
C55B C 0.5515(12) 0.562(3) 0.607(2) 0.064(8) Uiso 0.15 1 d PD G 2
HI H 0.5401 0.5711 0.6620 0.096 Uiso 0.15 1 calc PR G 2
HJ H 0.5320 0.4925 0.5812 0.096 Uiso 0.15 1 calc PR G 2
HK H 0.5341 0.6256 0.5712 0.096 Uiso 0.15 1 calc PR G 2
O52C O 0.6438(8) 0.6188(15) 0.7353(10) 0.124(5) Uiso 0.35 1 d PD H 3
C53C C 0.6164(9) 0.5850(17) 0.6661(11) 0.091(5) Uiso 0.35 1 d PD H 3
C54C C 0.6562(13) 0.526(3) 0.6113(16) 0.138(11) Uiso 0.35 1 d PD H 3
HL H 0.7033 0.5290 0.6374 0.208 Uiso 0.35 1 calc PR H 3
HM H 0.6493 0.5628 0.5566 0.208 Uiso 0.35 1 calc PR H 3
HN H 0.6419 0.4478 0.6042 0.208 Uiso 0.35 1 calc PR H 3
C55C C 0.5416(9) 0.594(2) 0.6411(16) 0.123(9) Uiso 0.35 1 d PD H 3
HO H 0.5243 0.6345 0.6847 0.184 Uiso 0.35 1 calc PR H 3
HP H 0.5221 0.5191 0.6345 0.184 Uiso 0.35 1 calc PR H 3
HQ H 0.5299 0.6350 0.5881 0.184 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 2.127(3) . ?
Fe1 N9 2.169(3) . ?
Fe1 N14 2.209(3) . ?
Fe1 N22 2.112(3) . ?
Fe1 N29 2.168(3) . ?
Fe1 N34 2.174(3) . ?
N2 C3 1.333(4) . ?
N2 C7 1.340(5) . ?
C3 C4 1.384(5) . ?
C3 N8 1.405(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.393(5) . ?
C5 C6 1.401(5) . ?
C5 S18 1.751(3) . ?
C6 H6 0.9400 . ?
C6 C7 1.365(5) . ?
C7 N13 1.413(5) . ?
N8 N9 1.365(4) . ?
N8 C12 1.360(5) . ?
N9 C10 1.318(5) . ?
C10 H10 0.9400 . ?
C10 C11 1.395(6) . ?
C11 H11 0.9400 . ?
C11 C12 1.358(6) . ?
C12 H12 0.9400 . ?
N13 N14 1.368(4) . ?
N13 C17 1.348(5) . ?
N14 C15 1.327(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.399(7) . ?
C16 H16 0.9400 . ?
C16 C17 1.366(6) . ?
C17 H17 0.9400 . ?
S18 C19 1.826(4) . ?
C19 H19 0.9900 . ?
C19 C20 1.491(7) . ?
C19 C21 1.516(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 1.335(4) . ?
N22 C27 1.333(5) . ?
C23 C24 1.376(5) . ?
C23 N28 1.411(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.396(6) . ?
C25 C26 1.383(6) . ?
C25 S38A 1.752(4) . ?
C25 S38C 1.808(6) . ?
C26 H26 0.9400 . ?
C26 C27 1.376(5) . ?
C27 N33 1.411(5) . ?
N28 N29 1.373(4) . ?
N28 C32 1.339(5) . ?
N29 C30 1.316(5) . ?
C30 H30 0.9400 . ?
C30 C31 1.383(6) . ?
C31 H31 0.9400 . ?
C31 C32 1.380(6) . ?
C32 H32 0.9400 . ?
N33 N34 1.365(4) . ?
N33 C37 1.356(5) . ?
N34 C35 1.330(5) . ?
C35 H35 0.9400 . ?
C35 C36 1.386(7) . ?
C36 H36 0.9400 . ?
C36 C37 1.369(7) . ?
C37 H37 0.9400 . ?
S38A C39A 1.839(12) . ?
S38A C39B 1.788(12) . ?
C39A H39A 0.9900 . ?
C39A C40A 1.531(14) . ?
C39A C41A 1.521(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 1.510(15) . ?
C39B C41B 1.633(17) . ?
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 1.830(12) . ?
C39C H39C 0.9900 . ?
C39C C40C 1.572(18) . ?
C39C C41C 1.507(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 1.361(11) . ?
B42 F44A 1.369(9) . ?
B42 F45A 1.377(8) . ?
B42 F46A 1.443(8) . ?
B42 F43B 1.436(9) . ?
B42 F44B 1.466(9) . ?
B42 F45B 1.411(13) . ?
B42 F46B 1.316(10) . ?
B42 F43C 1.470(11) . ?
B42 F44C 1.330(14) . ?
B42 F45C 1.479(16) . ?
B42 F46C 1.348(14) . ?
B47A F48A 1.347(11) . ?
B47A F49A 1.369(10) . ?
B47A F50A 1.461(10) . ?
B47A F51A 1.427(11) . ?
B47B F48B 1.457(12) . ?
B47B F49B 1.408(11) . ?
B47B F50B 1.383(11) . ?
B47B F51B 1.328(12) . ?
O52A C53A 1.207(17) . ?
C53A C54A 1.497(17) . ?
C53A C55A 1.518(17) . ?
C54A H 0.9700 . ?
C54A HA 0.9700 . ?
C54A HB 0.9700 . ?
C55A HC 0.9700 . ?
C55A HD 0.9700 . ?
C55A HE 0.9700 . ?
O52B C53B 1.231(18) . ?
C53B C54B 1.521(18) . ?
C53B C55B 1.495(18) . ?
C54B HF 0.9700 . ?
C54B HG 0.9700 . ?
C54B HH 0.9700 . ?
C55B HI 0.9700 . ?
C55B HJ 0.9700 . ?
C55B HK 0.9700 . ?
O52C C53C 1.215(15) . ?
C53C C54C 1.484(16) . ?
C53C C55C 1.502(16) . ?
C54C HL 0.9700 . ?
C54C HM 0.9700 . ?
C54C HN 0.9700 . ?
C55C HO 0.9700 . ?
C55C HP 0.9700 . ?
C55C HQ 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 73.25(11) . . ?
N2 Fe1 N14 72.91(11) . . ?
N2 Fe1 N29 117.94(11) . . ?
N2 Fe1 N34 95.33(11) . . ?
N9 Fe1 N14 145.91(11) . . ?
N9 Fe1 N34 93.29(13) . . ?
N22 Fe1 N2 167.01(11) . . ?
N22 Fe1 N9 113.31(12) . . ?
N22 Fe1 N14 100.68(11) . . ?
N22 Fe1 N29 73.68(11) . . ?
N22 Fe1 N34 73.53(11) . . ?
N29 Fe1 N9 93.95(12) . . ?
N29 Fe1 N14 98.14(12) . . ?
N29 Fe1 N34 146.63(11) . . ?
N34 Fe1 N14 93.83(13) . . ?
C3 N2 Fe1 120.5(2) . . ?
C3 N2 C7 117.7(3) . . ?
C7 N2 Fe1 121.0(2) . . ?
N2 C3 C4 123.9(3) . . ?
N2 C3 N8 112.7(3) . . ?
C4 C3 N8 123.4(3) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 116.9(3) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 S18 124.7(3) . . ?
C6 C5 S18 115.1(3) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.3(3) . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C6 124.0(3) . . ?
N2 C7 N13 112.9(3) . . ?
C6 C7 N13 123.1(3) . . ?
N9 N8 C3 118.0(3) . . ?
C12 N8 C3 130.7(3) . . ?
C12 N8 N9 111.3(3) . . ?
N8 N9 Fe1 115.0(2) . . ?
C10 N9 Fe1 140.0(3) . . ?
C10 N9 N8 105.0(3) . . ?
N9 C10 H10 124.3 . . ?
N9 C10 C11 111.3(4) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 106.0(4) . . ?
C12 C11 H11 127.0 . . ?
N8 C12 H12 126.8 . . ?
C11 C12 N8 106.4(3) . . ?
C11 C12 H12 126.8 . . ?
N14 N13 C7 117.9(3) . . ?
C17 N13 C7 130.1(3) . . ?
C17 N13 N14 111.9(3) . . ?
N13 N14 Fe1 114.5(2) . . ?
C15 N14 Fe1 141.1(3) . . ?
C15 N14 N13 104.2(3) . . ?
N14 C15 H15 124.2 . . ?
N14 C15 C16 111.7(4) . . ?
C16 C15 H15 124.2 . . ?
C15 C16 H16 127.4 . . ?
C17 C16 C15 105.3(4) . . ?
C17 C16 H16 127.4 . . ?
N13 C17 C16 106.9(4) . . ?
N13 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C5 S18 C19 105.35(18) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 111.4(3) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 112.2(4) . . ?
C21 C19 S18 105.1(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 123.8(3) . . ?
N22 C23 N28 112.4(3) . . ?
C24 C23 N28 123.8(3) . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 117.1(3) . . ?
C25 C24 H24 121.5 . . ?
C24 C25 S38A 117.2(3) . . ?
C24 C25 S38C 110.5(3) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 S38A 122.2(3) . . ?
C26 C25 S38C 128.0(3) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.4(4) . . ?
C27 C26 H26 121.3 . . ?
N22 C27 C26 123.8(3) . . ?
N22 C27 N33 112.5(3) . . ?
C26 C27 N33 123.7(3) . . ?
N29 N28 C23 118.1(3) . . ?
C32 N28 C23 130.3(3) . . ?
C32 N28 N29 111.3(3) . . ?
N28 N29 Fe1 114.5(2) . . ?
C30 N29 Fe1 140.4(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 105.7(4) . . ?
C32 C31 H31 127.1 . . ?
N28 C32 C31 106.5(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 111.4(3) . . ?
N33 N34 Fe1 114.5(2) . . ?
C35 N34 Fe1 140.4(3) . . ?
C35 N34 N33 105.0(3) . . ?
N34 C35 H35 124.5 . . ?
N34 C35 C36 111.1(4) . . ?
C36 C35 H35 124.5 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.2(4) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 C36 106.4(4) . . ?
N33 C37 H37 126.8 . . ?
C36 C37 H37 126.8 . . ?
C25 S38A C39A 104.3(4) . . ?
C25 S38A C39B 106.9(5) . . ?
S38A C39A H39A 110.1 . . ?
C40A C39A S38A 111.8(9) . . ?
C40A C39A H39A 110.1 . . ?
C41A C39A S38A 106.0(9) . . ?
C41A C39A H39A 110.1 . . ?
C41A C39A C40A 108.7(10) . . ?
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 111.8 . . ?
C40B C39B S38A 107.1(11) . . ?
C40B C39B H39B 111.8 . . ?
C40B C39B C41B 103.4(12) . . ?
C41B C39B S38A 110.4(11) . . ?
C41B C39B H39B 111.8 . . ?
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 . . ?
C25 S38C C39C 104.4(5) . . ?
S38C C39C H39C 113.8 . . ?
C40C C39C S38C 97.8(17) . . ?
C40C C39C H39C 113.8 . . ?
C41C C39C S38C 108.3(14) . . ?
C41C C39C H39C 113.8 . . ?
C41C C39C C40C 107.9(15) . . ?
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 F44A 107.0(8) . . ?
F43A B42 F45A 108.8(8) . . ?
F43A B42 F46A 115.7(7) . . ?
F44A B42 F45A 117.2(7) . . ?
F44A B42 F46A 110.5(7) . . ?
F45A B42 F46A 97.8(6) . . ?
F43B B42 F44B 110.2(6) . . ?
F45B B42 F43B 102.3(10) . . ?
F45B B42 F44B 101.6(10) . . ?
F46B B42 F43B 111.4(7) . . ?
F46B B42 F44B 119.5(7) . . ?
F43C B42 F45C 99.0(13) . . ?
F44C B42 F43C 112.1(12) . . ?
F44C B42 F45C 105.8(14) . . ?
F44C B42 F46C 119.3(13) . . ?
F46C B42 F43C 112.4(11) . . ?
F46C B42 F45C 105.7(14) . . ?
F48A B47A F49A 105.5(8) . . ?
F48A B47A F50A 117.0(7) . . ?
F48A B47A F51A 110.6(8) . . ?
F49A B47A F50A 110.6(7) . . ?
F49A B47A F51A 110.1(7) . . ?
F51A B47A F50A 103.0(8) . . ?
F49B B47B F48B 112.0(9) . . ?
F50B B47B F48B 99.4(8) . . ?
F50B B47B F49B 107.7(8) . . ?
F51B B47B F48B 107.3(8) . . ?
F51B B47B F49B 109.6(8) . . ?
F51B B47B F50B 120.5(10) . . ?
O52A C53A C54A 120.2(17) . . ?
O52A C53A C55A 119.7(17) . . ?
C54A C53A C55A 119.8(16) . . ?
C53A C54A H 109.5 . . ?
C53A C54A HA 109.5 . . ?
C53A C54A HB 109.5 . . ?
H C54A HA 109.5 . . ?
H C54A HB 109.5 . . ?
HA C54A HB 109.5 . . ?
C53A C55A HC 109.5 . . ?
C53A C55A HD 109.5 . . ?
C53A C55A HE 109.5 . . ?
HC C55A HD 109.5 . . ?
HC C55A HE 109.5 . . ?
HD C55A HE 109.5 . . ?
O52B C53B C54B 117(2) . . ?
O52B C53B C55B 120.4(18) . . ?
C55B C53B C54B 119.1(18) . . ?
C53B C54B HF 109.5 . . ?
C53B C54B HG 109.5 . . ?
C53B C54B HH 109.5 . . ?
HF C54B HG 109.5 . . ?
HF C54B HH 109.5 . . ?
HG C54B HH 109.5 . . ?
C53B C55B HI 109.5 . . ?
C53B C55B HJ 109.5 . . ?
C53B C55B HK 109.5 . . ?
HI C55B HJ 109.5 . . ?
HI C55B HK 109.5 . . ?
HJ C55B HK 109.5 . . ?
O52C C53C C54C 119.8(15) . . ?
O52C C53C C55C 118.8(15) . . ?
C54C C53C C55C 121.2(15) . . ?
C53C C54C HL 109.5 . . ?
C53C C54C HM 109.5 . . ?
C53C C54C HN 109.5 . . ?
HL C54C HM 109.5 . . ?
HL C54C HN 109.5 . . ?
HM C54C HN 109.5 . . ?
C53C C55C HO 109.5 . . ?
C53C C55C HP 109.5 . . ?
C53C C55C HQ 109.5 . . ?
HO C55C HP 109.5 . . ?
HO C55C HQ 109.5 . . ?
HP C55C HQ 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_acet200
_database_code_depnum_ccdc_archive 'CCDC 1976580'
_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                   20.3429(2)
_cell_length_b                   11.8179(2)
_cell_length_c                   16.1193(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.260(1)
_cell_angle_gamma                90.00
_cell_volume                     3800.65(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5266
_cell_measurement_temperature    200(2)
_cell_measurement_theta_min      4.33
_cell_measurement_theta_max      73.36
_exptl_absorpt_coefficient_mu    4.916
_exptl_absorpt_correction_T_min  0.804
_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       '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  0.0233
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -25
_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            12339
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.72
_diffrn_reflns_theta_min         4.35
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.948
_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             7288
_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         1.008
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7288
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.085
_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)+(0.1085P)²+3.7464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1882
_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 0.5, 0.5 and 0.1 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
 1.39565 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.39565 with sigma of 0.02
 B42-F43C = B42-F44C = B42-F45C = B42-F46C
 1.39565 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.279096 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.279096 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.279096 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.39565 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.39565 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.279096 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.279096 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(0.5) F44A(0.5)
 F45A(0.5) F46A(0.5) 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(0.25)
 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 0.22362(2) 0.60258(5) 0.05650(3) 0.03550(18) Uani 1 1 d . B .
N2 N 0.11811(13) 0.6263(2) 0.03329(18) 0.0340(6) Uani 1 1 d . . .
C3 C 0.08894(16) 0.7021(3) -0.0236(2) 0.0347(7) Uani 1 1 d . . .
C4 C 0.02251(16) 0.7345(3) -0.0331(2) 0.0379(7) Uani 1 1 d . . .
H4 H 0.0035 0.7877 -0.0741 0.046 Uiso 1 1 calc R . .
C5 C -0.01482(16) 0.6849(3) 0.0207(2) 0.0387(7) Uani 1 1 d . . .
C6 C 0.01455(18) 0.6042(3) 0.0804(2) 0.0417(8) Uani 1 1 d . . .
H6 H -0.0102 0.5689 0.1167 0.050 Uiso 1 1 calc R . .
C7 C 0.08052(17) 0.5791(3) 0.0836(2) 0.0356(7) Uani 1 1 d . . .
N8 N 0.13325(14) 0.7467(3) -0.07169(18) 0.0361(6) Uani 1 1 d . . .
N9 N 0.19953(15) 0.7175(3) -0.0500(2) 0.0462(8) Uani 1 1 d . . .
C10 C 0.2293(2) 0.7741(5) -0.1027(3) 0.0629(13) Uani 1 1 d . . .
H10 H 0.2755 0.7717 -0.1023 0.075 Uiso 1 1 calc R . .
C11 C 0.1832(2) 0.8383(5) -0.1593(3) 0.0630(12) Uani 1 1 d . . .
H11 H 0.1923 0.8850 -0.2029 0.076 Uiso 1 1 calc R . .
C12 C 0.1226(2) 0.8194(4) -0.1387(2) 0.0471(9) Uani 1 1 d . . .
H12 H 0.0813 0.8504 -0.1653 0.056 Uiso 1 1 calc R . .
N13 N 0.11646(15) 0.5007(3) 0.1412(2) 0.0402(7) Uani 1 1 d . . .
N14 N 0.18375(15) 0.4901(3) 0.1443(2) 0.0439(7) Uani 1 1 d . . .
C15 C 0.2026(2) 0.4076(4) 0.1992(3) 0.0574(11) Uani 1 1 d . . .
H15 H 0.2469 0.3811 0.2147 0.069 Uiso 1 1 calc R . .
C16 C 0.1487(3) 0.3645(4) 0.2316(3) 0.0630(12) Uani 1 1 d . . .
H16 H 0.1496 0.3060 0.2713 0.076 Uiso 1 1 calc R . .
C17 C 0.0940(2) 0.4261(4) 0.1929(3) 0.0508(9) Uani 1 1 d . . .
H17 H 0.0497 0.4180 0.2008 0.061 Uiso 1 1 calc R . .
S18 S -0.10003(4) 0.71084(9) 0.01773(7) 0.0515(3) Uani 1 1 d . . .
C19 C -0.11735(18) 0.8460(4) -0.0371(3) 0.0477(9) Uani 1 1 d . . .
H19 H -0.1003 0.8438 -0.0905 0.057 Uiso 1 1 calc R . .
C20 C -0.0852(3) 0.9416(4) 0.0162(4) 0.0679(13) Uani 1 1 d . . .
H20A H -0.0931 1.0116 -0.0156 0.102 Uiso 1 1 calc R . .
H20B H -0.0374 0.9282 0.0322 0.102 Uiso 1 1 calc R . .
H20C H -0.1043 0.9473 0.0667 0.102 Uiso 1 1 calc R . .
C21 C -0.1934(2) 0.8557(5) -0.0572(4) 0.0759(15) Uani 1 1 d . . .
H21A H -0.2102 0.8592 -0.0049 0.114 Uiso 1 1 calc R . .
H21B H -0.2123 0.7903 -0.0897 0.114 Uiso 1 1 calc R . .
H21C H -0.2062 0.9239 -0.0899 0.114 Uiso 1 1 calc R . .
N22 N 0.32735(13) 0.5926(2) 0.10693(18) 0.0345(6) Uani 1 1 d . B .
C23 C 0.36609(16) 0.5164(3) 0.0787(2) 0.0357(7) Uani 1 1 d . . .
C24 C 0.43371(17) 0.5055(3) 0.1093(2) 0.0432(8) Uani 1 1 d . B .
H24 H 0.4595 0.4513 0.0873 0.052 Uiso 1 1 calc R . .
C25 C 0.46250(17) 0.5786(4) 0.1744(3) 0.0481(9) Uani 1 1 d D . .
C26 C 0.42332(18) 0.6590(4) 0.2043(2) 0.0465(9) Uani 1 1 d . B .
H26 H 0.4418 0.7089 0.2481 0.056 Uiso 1 1 calc R . .
C27 C 0.35657(16) 0.6631(3) 0.1674(2) 0.0362(7) Uani 1 1 d . . .
N28 N 0.33008(14) 0.4504(3) 0.0123(2) 0.0394(7) Uani 1 1 d . . .
N29 N 0.26330(14) 0.4731(3) -0.01539(19) 0.0397(7) Uani 1 1 d . . .
C30 C 0.2441(2) 0.4068(4) -0.0814(3) 0.0497(9) Uani 1 1 d . . .
H30 H 0.2003 0.4044 -0.1137 0.060 Uiso 1 1 calc R . .
C31 C 0.2968(2) 0.3412(5) -0.0971(3) 0.0643(13) Uani 1 1 d . . .
H31 H 0.2955 0.2872 -0.1403 0.077 Uiso 1 1 calc R . .
C32 C 0.3516(2) 0.3714(4) -0.0362(3) 0.0588(11) Uani 1 1 d . . .
H32 H 0.3953 0.3425 -0.0299 0.071 Uiso 1 1 calc R . .
N33 N 0.31128(15) 0.7432(3) 0.18949(19) 0.0398(7) Uani 1 1 d . B .
N34 N 0.24603(15) 0.7393(3) 0.14784(19) 0.0411(7) Uani 1 1 d . . .
C35 C 0.2168(2) 0.8272(4) 0.1766(3) 0.0515(10) Uani 1 1 d . B .
H35 H 0.1713 0.8461 0.1594 0.062 Uiso 1 1 calc R . .
C36 C 0.2625(3) 0.8879(4) 0.2358(3) 0.0632(12) Uani 1 1 d . . .
H36 H 0.2538 0.9532 0.2651 0.076 Uiso 1 1 calc R B .
C37 C 0.3224(2) 0.8333(4) 0.2425(3) 0.0567(11) Uani 1 1 d . B .
H37 H 0.3634 0.8541 0.2770 0.068 Uiso 1 1 calc R . .
S38A S 0.54955(7) 0.5735(2) 0.20747(13) 0.0523(4) Uani 0.67 1 d PD A .
C39A C 0.5704(7) 0.7061(10) 0.2667(9) 0.055(3) Uiso 0.34 1 d PD A 1
H39A H 0.5401 0.7172 0.3072 0.066 Uiso 0.34 1 calc PR A 1
C40A C 0.5661(7) 0.8070(11) 0.2071(8) 0.058(3) Uiso 0.34 1 d PD A 1
H40A H 0.5205 0.8147 0.1757 0.088 Uiso 0.34 1 calc PR A 1
H40B H 0.5960 0.7953 0.1679 0.088 Uiso 0.34 1 calc PR A 1
H40C H 0.5789 0.8753 0.2397 0.088 Uiso 0.34 1 calc PR A 1
C41A C 0.6427(6) 0.6941(12) 0.3140(8) 0.053(3) Uiso 0.34 1 d PD A 1
H41A H 0.6463 0.6289 0.3512 0.079 Uiso 0.34 1 calc PR A 1
H41B H 0.6558 0.7617 0.3472 0.079 Uiso 0.34 1 calc PR A 1
H41C H 0.6719 0.6839 0.2737 0.079 Uiso 0.34 1 calc PR A 1
C39B C 0.5686(7) 0.6401(16) 0.3089(8) 0.058(5) Uiso 0.33 1 d PD A 2
H39B H 0.5508 0.7183 0.3066 0.070 Uiso 0.33 1 calc PR A 2
C40B C 0.6437(6) 0.6385(13) 0.3371(9) 0.055(3) Uiso 0.33 1 d PD A 2
H40D H 0.6640 0.6834 0.2984 0.083 Uiso 0.33 1 calc PR A 2
H40E H 0.6597 0.5612 0.3374 0.083 Uiso 0.33 1 calc PR A 2
H40F H 0.6557 0.6699 0.3936 0.083 Uiso 0.33 1 calc PR A 2
C41B C 0.5413(8) 0.5648(14) 0.3795(10) 0.071(4) Uiso 0.33 1 d PD A 2
H41D H 0.4927 0.5629 0.3665 0.107 Uiso 0.33 1 calc PR A 2
H41E H 0.5563 0.5981 0.4350 0.107 Uiso 0.33 1 calc PR A 2
H41F H 0.5586 0.4883 0.3793 0.107 Uiso 0.33 1 calc PR A 2
S38C S 0.5457(2) 0.5313(4) 0.2220(3) 0.0510(12) Uiso 0.33 1 d PD B 3
C39C C 0.5662(8) 0.6114(15) 0.3217(9) 0.058(5) Uiso 0.33 1 d PD B 3
H39C H 0.5293 0.6164 0.3535 0.070 Uiso 0.33 1 calc PR B 3
C40C C 0.5835(18) 0.727(2) 0.281(2) 0.152(15) Uiso 0.33 1 d PD B 3
H40G H 0.5427 0.7604 0.2496 0.228 Uiso 0.33 1 calc PR B 3
H40H H 0.6141 0.7121 0.2430 0.228 Uiso 0.33 1 calc PR B 3
H40I H 0.6044 0.7779 0.3253 0.228 Uiso 0.33 1 calc PR B 3
C41C C 0.6310(12) 0.565(2) 0.3717(16) 0.124(9) Uiso 0.33 1 d PD B 3
H41G H 0.6230 0.4904 0.3932 0.186 Uiso 0.33 1 calc PR B 3
H41H H 0.6479 0.6149 0.4186 0.186 Uiso 0.33 1 calc PR B 3
H41I H 0.6636 0.5589 0.3353 0.186 Uiso 0.33 1 calc PR B 3
B42 B 0.4327(3) 0.7699(5) 0.4519(4) 0.0709(16) Uani 1 1 d D . .
F43A F 0.5015(5) 0.7669(11) 0.4707(8) 0.161(5) Uiso 0.50 1 d PD C 1
F44A F 0.4155(5) 0.8779(7) 0.4271(6) 0.105(3) Uiso 0.50 1 d PD C 1
F45A F 0.4092(4) 0.7266(7) 0.5194(4) 0.078(2) Uiso 0.50 1 d PD C 1
F46A F 0.4011(4) 0.6895(7) 0.3890(5) 0.0863(19) Uiso 0.50 1 d PD C 1
F43B F 0.4934(4) 0.8092(7) 0.5063(5) 0.0729(19) Uiso 0.40 1 d PD C 2
F44B F 0.3842(4) 0.8622(7) 0.4338(5) 0.0590(18) Uiso 0.40 1 d PD C 2
F45B F 0.4041(11) 0.7035(17) 0.5083(12) 0.253(15) Uiso 0.40 1 d PD C 2
F46B F 0.4462(6) 0.7061(9) 0.3905(6) 0.105(3) Uiso 0.40 1 d PD C 2
F43C F 0.4644(6) 0.8088(10) 0.3830(7) 0.010(2) Uiso 0.10 1 d PD C 3
F44C F 0.4725(11) 0.754(2) 0.5243(10) 0.062(6) Uiso 0.10 1 d PD C 3
F45C F 0.4107(18) 0.6559(17) 0.419(2) 0.21(4) Uiso 0.10 1 d PD C 3
F46C F 0.3737(8) 0.8270(19) 0.4505(13) 0.041(5) Uiso 0.10 1 d PD C 3
B47A B 0.0780(5) 1.0176(9) 0.2345(6) 0.037(3) Uiso 0.50 1 d PD D 1
F48A F 0.1365(3) 1.0744(6) 0.2493(5) 0.0684(19) Uiso 0.50 1 d PD D 1
F49A F 0.0294(4) 1.1001(6) 0.2159(5) 0.068(2) Uiso 0.50 1 d PD D 1
F50A F 0.0636(3) 0.9446(5) 0.3007(4) 0.0597(16) Uiso 0.50 1 d PD D 1
F51A F 0.0743(3) 0.9440(6) 0.1643(4) 0.0657(16) Uiso 0.50 1 d PD D 1
B47B B 0.0720(5) 0.9910(10) 0.2313(7) 0.048(3) Uiso 0.50 1 d PD E 2
F48B F 0.1368(3) 1.0441(6) 0.2309(4) 0.0624(17) Uiso 0.50 1 d PD E 2
F49B F 0.0188(3) 1.0671(6) 0.2072(4) 0.0634(18) Uiso 0.50 1 d PD E 2
F50B F 0.0792(3) 0.9713(6) 0.3174(4) 0.0619(17) Uiso 0.50 1 d PD E 2
F51B F 0.0662(3) 0.9045(6) 0.1776(4) 0.0696(18) Uiso 0.50 1 d PD E 2
O52A O 0.6915(12) 0.553(2) 0.6087(13) 0.118(7) Uiso 0.25 1 d PD F 1
C53A C 0.6608(11) 0.522(3) 0.5414(14) 0.080(9) Uiso 0.25 1 d PD F 1
C54A C 0.5879(11) 0.550(3) 0.5142(19) 0.118(10) Uiso 0.25 1 d PD F 1
H54A H 0.5741 0.5985 0.5564 0.177 Uiso 0.25 1 calc PR F 1
H54B H 0.5616 0.4813 0.5082 0.177 Uiso 0.25 1 calc PR F 1
H54C H 0.5810 0.5898 0.4604 0.177 Uiso 0.25 1 calc PR F 1
C55A C 0.6937(16) 0.443(3) 0.4870(19) 0.135(13) Uiso 0.25 1 d PD F 1
H55A H 0.7401 0.4311 0.5138 0.202 Uiso 0.25 1 calc PR F 1
H55B H 0.6916 0.4770 0.4318 0.202 Uiso 0.25 1 calc PR F 1
H55C H 0.6703 0.3712 0.4808 0.202 Uiso 0.25 1 calc PR F 1
O52B O 0.6604(14) 0.541(3) 0.6872(17) 0.106(10) Uiso 0.15 1 d PD G 2
C53B C 0.6251(11) 0.557(2) 0.6167(14) 0.047(6) Uiso 0.15 1 d PD G 2
C54B C 0.656(2) 0.535(12) 0.540(2) 0.20(6) Uiso 0.15 1 d PD G 2
H54D H 0.7045 0.5260 0.5582 0.307 Uiso 0.15 1 calc PR G 2
H54E H 0.6471 0.5978 0.5012 0.307 Uiso 0.15 1 calc PR G 2
H54F H 0.6376 0.4660 0.5122 0.307 Uiso 0.15 1 calc PR G 2
C55B C 0.5507(11) 0.562(3) 0.606(2) 0.062(8) Uiso 0.15 1 d PD G 2
H55D H 0.5388 0.5711 0.6615 0.093 Uiso 0.15 1 calc PR G 2
H55E H 0.5312 0.4928 0.5805 0.093 Uiso 0.15 1 calc PR G 2
H55F H 0.5338 0.6260 0.5708 0.093 Uiso 0.15 1 calc PR G 2
O52C O 0.6436(8) 0.6190(14) 0.7365(9) 0.117(5) Uiso 0.35 1 d PD H 3
C53C C 0.6159(9) 0.5883(16) 0.6657(11) 0.087(5) Uiso 0.35 1 d PD H 3
C54C C 0.6560(14) 0.527(3) 0.6122(16) 0.143(11) Uiso 0.35 1 d PD H 3
H54G H 0.7031 0.5299 0.6385 0.215 Uiso 0.35 1 calc PR H 3
H54H H 0.6494 0.5617 0.5567 0.215 Uiso 0.35 1 calc PR H 3
H54I H 0.6415 0.4484 0.6063 0.215 Uiso 0.35 1 calc PR H 3
C55C C 0.5412(8) 0.593(2) 0.6434(16) 0.123(8) Uiso 0.35 1 d PD H 3
H55G H 0.5241 0.6331 0.6871 0.184 Uiso 0.35 1 calc PR H 3
H55H H 0.5234 0.5163 0.6387 0.184 Uiso 0.35 1 calc PR H 3
H55I H 0.5275 0.6315 0.5897 0.184 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 2.169(3) . ?
Fe1 N14 2.208(3) . ?
Fe1 N22 2.111(3) . ?
Fe1 N29 2.168(3) . ?
Fe1 N34 2.174(3) . ?
N2 C3 1.336(4) . ?
N2 C7 1.340(5) . ?
C3 C4 1.384(5) . ?
C3 N8 1.401(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.388(5) . ?
C5 C6 1.403(5) . ?
C5 S18 1.752(3) . ?
C6 H6 0.9400 . ?
C6 C7 1.365(5) . ?
C7 N13 1.411(4) . ?
N8 N9 1.369(4) . ?
N8 C12 1.363(5) . ?
N9 C10 1.318(5) . ?
C10 H10 0.9400 . ?
C10 C11 1.398(6) . ?
C11 H11 0.9400 . ?
C11 C12 1.356(6) . ?
C12 H12 0.9400 . ?
N13 N14 1.366(4) . ?
N13 C17 1.352(5) . ?
N14 C15 1.323(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.401(7) . ?
C16 H16 0.9400 . ?
C16 C17 1.372(6) . ?
C17 H17 0.9400 . ?
S18 C19 1.826(4) . ?
C19 H19 0.9900 . ?
C19 C20 1.491(7) . ?
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 1.334(4) . ?
N22 C27 1.332(5) . ?
C23 C24 1.373(5) . ?
C23 N28 1.409(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.397(6) . ?
C25 C26 1.385(6) . ?
C25 S38A 1.748(4) . ?
C25 S38C 1.805(6) . ?
C26 H26 0.9400 . ?
C26 C27 1.372(5) . ?
C27 N33 1.413(4) . ?
N28 N29 1.371(4) . ?
N28 C32 1.344(5) . ?
N29 C30 1.317(5) . ?
C30 H30 0.9400 . ?
C30 C31 1.386(6) . ?
C31 H31 0.9400 . ?
C31 C32 1.381(6) . ?
C32 H32 0.9400 . ?
N33 N34 1.366(4) . ?
N33 C37 1.356(5) . ?
N34 C35 1.325(5) . ?
C35 H35 0.9400 . ?
C35 C36 1.394(7) . ?
C36 H36 0.9400 . ?
C36 C37 1.364(7) . ?
C37 H37 0.9400 . ?
S38A C39A 1.841(12) . ?
S38A C39B 1.788(12) . ?
C39A H39A 0.9900 . ?
C39A C40A 1.523(14) . ?
C39A C41A 1.526(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 1.626(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 1.841(12) . ?
C39C H39C 0.9900 . ?
C39C C40C 1.580(18) . ?
C39C C41C 1.509(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 1.372(10) . ?
B42 F44A 1.364(9) . ?
B42 F45A 1.371(8) . ?
B42 F46A 1.445(8) . ?
B42 F43B 1.445(9) . ?
B42 F44B 1.463(9) . ?
B42 F45B 1.411(13) . ?
B42 F46B 1.314(10) . ?
B42 F43C 1.463(11) . ?
B42 F44C 1.297(14) . ?
B42 F45C 1.486(15) . ?
B42 F46C 1.375(13) . ?
B47A F48A 1.346(11) . ?
B47A F49A 1.379(10) . ?
B47A F50A 1.447(10) . ?
B47A F51A 1.418(11) . ?
B47B F48B 1.461(12) . ?
B47B F49B 1.403(11) . ?
B47B F50B 1.387(11) . ?
B47B F51B 1.330(12) . ?
O52A C53A 1.201(16) . ?
C53A C54A 1.499(17) . ?
C53A C55A 1.519(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 1.234(17) . ?
C53B C54B 1.517(18) . ?
C53B C55B 1.491(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 1.225(15) . ?
C53C C54C 1.489(16) . ?
C53C C55C 1.492(16) . ?
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 73.36(11) . . ?
N2 Fe1 N14 72.98(11) . . ?
N2 Fe1 N29 117.89(11) . . ?
N2 Fe1 N34 95.30(11) . . ?
N9 Fe1 N14 146.09(11) . . ?
N9 Fe1 N34 93.18(13) . . ?
N22 Fe1 N2 167.11(11) . . ?
N22 Fe1 N9 113.21(12) . . ?
N22 Fe1 N14 100.61(11) . . ?
N22 Fe1 N29 73.61(11) . . ?
N22 Fe1 N34 73.69(11) . . ?
N29 Fe1 N9 93.96(12) . . ?
N29 Fe1 N14 98.01(12) . . ?
N29 Fe1 N34 146.71(11) . . ?
N34 Fe1 N14 93.91(12) . . ?
C3 N2 Fe1 120.5(2) . . ?
C3 N2 C7 117.7(3) . . ?
C7 N2 Fe1 121.0(2) . . ?
N2 C3 C4 123.6(3) . . ?
N2 C3 N8 112.7(3) . . ?
C4 C3 N8 123.7(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.1(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 S18 124.6(3) . . ?
C6 C5 S18 115.1(3) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.2(3) . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C6 124.0(3) . . ?
N2 C7 N13 112.8(3) . . ?
C6 C7 N13 123.2(3) . . ?
N9 N8 C3 118.1(3) . . ?
C12 N8 C3 130.9(3) . . ?
C12 N8 N9 110.9(3) . . ?
N8 N9 Fe1 114.8(2) . . ?
C10 N9 Fe1 140.1(3) . . ?
C10 N9 N8 105.1(3) . . ?
N9 C10 H10 124.4 . . ?
N9 C10 C11 111.3(4) . . ?
C11 C10 H10 124.4 . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 106.0(4) . . ?
C12 C11 H11 127.0 . . ?
N8 C12 H12 126.7 . . ?
C11 C12 N8 106.7(3) . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 118.1(3) . . ?
C17 N13 C7 129.8(3) . . ?
C17 N13 N14 112.0(3) . . ?
N13 N14 Fe1 114.4(2) . . ?
C15 N14 Fe1 141.1(3) . . ?
C15 N14 N13 104.5(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 105.2(4) . . ?
C17 C16 H16 127.4 . . ?
N13 C17 C16 106.6(4) . . ?
N13 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C5 S18 C19 105.24(18) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 111.3(3) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 112.3(4) . . ?
C21 C19 S18 105.2(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 121.1(2) . . ?
C27 N22 C23 117.6(3) . . ?
N22 C23 C24 123.9(3) . . ?
N22 C23 N28 112.2(3) . . ?
C24 C23 N28 123.8(3) . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 117.1(3) . . ?
C25 C24 H24 121.5 . . ?
C24 C25 S38A 117.3(3) . . ?
C24 C25 S38C 110.4(3) . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 S38A 122.4(3) . . ?
C26 C25 S38C 128.3(3) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 C25 117.5(3) . . ?
C27 C26 H26 121.2 . . ?
N22 C27 C26 123.8(3) . . ?
N22 C27 N33 112.6(3) . . ?
C26 C27 N33 123.6(3) . . ?
N29 N28 C23 118.3(3) . . ?
C32 N28 C23 130.3(3) . . ?
C32 N28 N29 111.2(3) . . ?
N28 N29 Fe1 114.4(2) . . ?
C30 N29 Fe1 140.2(3) . . ?
C30 N29 N28 105.4(3) . . ?
N29 C30 H30 124.4 . . ?
N29 C30 C31 111.3(4) . . ?
C31 C30 H30 124.4 . . ?
C30 C31 H31 127.1 . . ?
C32 C31 C30 105.7(4) . . ?
C32 C31 H31 127.1 . . ?
N28 C32 C31 106.5(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 111.2(3) . . ?
N33 N34 Fe1 114.4(2) . . ?
C35 N34 Fe1 140.4(3) . . ?
C35 N34 N33 105.2(3) . . ?
N34 C35 H35 124.5 . . ?
N34 C35 C36 111.0(4) . . ?
C36 C35 H35 124.5 . . ?
C35 C36 H36 127.0 . . ?
C37 C36 C35 106.1(4) . . ?
C37 C36 H36 127.0 . . ?
N33 C37 C36 106.6(4) . . ?
N33 C37 H37 126.7 . . ?
C36 C37 H37 126.7 . . ?
C25 S38A C39A 104.2(4) . . ?
C25 S38A C39B 106.8(5) . . ?
S38A C39A H39A 110.2 . . ?
C40A C39A S38A 111.1(9) . . ?
C40A C39A H39A 110.2 . . ?
C40A C39A C41A 108.6(10) . . ?
C41A C39A S38A 106.3(9) . . ?
C41A C39A H39A 110.2 . . ?
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 111.4 . . ?
C40B C39B S38A 107.3(10) . . ?
C40B C39B H39B 111.4 . . ?
C40B C39B C41B 104.3(11) . . ?
C41B C39B S38A 110.9(11) . . ?
C41B C39B H39B 111.4 . . ?
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 104.2(5) . . ?
S38C C39C H39C 114.7 . . ?
C40C C39C S38C 96.4(17) . . ?
C40C C39C H39C 114.7 . . ?
C41C C39C S38C 107.6(14) . . ?
C41C C39C H39C 114.7 . . ?
C41C C39C C40C 107.1(15) . . ?
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 115.8(7) . . ?
F44A B42 F43A 106.4(8) . . ?
F44A B42 F45A 118.1(7) . . ?
F44A B42 F46A 110.9(7) . . ?
F45A B42 F43A 108.2(8) . . ?
F45A B42 F46A 97.7(6) . . ?
F43B B42 F44B 110.1(6) . . ?
F45B B42 F43B 101.4(10) . . ?
F45B B42 F44B 101.2(10) . . ?
F46B B42 F43B 111.3(7) . . ?
F46B B42 F44B 120.7(7) . . ?
F46B B42 F45B 109.8(11) . . ?
F43C B42 F45C 99.1(13) . . ?
F44C B42 F43C 116.0(11) . . ?
F44C B42 F45C 106.7(14) . . ?
F44C B42 F46C 118.3(12) . . ?
F46C B42 F43C 110.3(10) . . ?
F46C B42 F45C 103.8(14) . . ?
F48A B47A F49A 105.0(8) . . ?
F48A B47A F50A 117.8(7) . . ?
F48A B47A F51A 110.8(7) . . ?
F49A B47A F50A 110.0(7) . . ?
F49A B47A F51A 109.6(7) . . ?
F51A B47A F50A 103.6(8) . . ?
F49B B47B F48B 111.8(9) . . ?
F50B B47B F48B 99.0(8) . . ?
F50B B47B F49B 108.1(8) . . ?
F51B B47B F48B 107.0(8) . . ?
F51B B47B F49B 110.3(8) . . ?
F51B B47B F50B 120.1(10) . . ?
O52A C53A C54A 120.3(16) . . ?
O52A C53A C55A 120.1(17) . . ?
C54A C53A C55A 119.4(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 117.6(19) . . ?
O52B C53B C55B 120.1(18) . . ?
C55B C53B C54B 119.7(18) . . ?
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 118.7(15) . . ?
O52C C53C C55C 118.5(14) . . ?
C54C C53C C55C 121.6(15) . . ?
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_acet120
_database_code_depnum_ccdc_archive 'CCDC 1976579'
_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 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                   19.8690(2)
_cell_length_b                   11.7488(2)
_cell_length_c                   16.2777(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.090(1)
_cell_angle_gamma                90.00
_cell_volume                     3728.86(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5030
_cell_measurement_temperature    120(2)
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      73.36
_exptl_absorpt_coefficient_mu    5.010
_exptl_absorpt_correction_T_min  0.834
_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    1.503
_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  0.0283
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12059
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.69
_diffrn_reflns_theta_min         4.54
_diffrn_ambient_temperature      120(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                5969
_reflns_number_total             7182
_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         1.166
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7182
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0666
_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)+(0.0966P)²+6.0257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1858
_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. The BF₄⁻ ion 
 B42-F46 is also disordered over two orientations. The refined restraints 
 B---F = 1.38(2) and F...F = 2.25(2) Å were applied to that residue. 
 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. The highest residual Fourier peak of
 +1.2 e.Å⁻³ lies within the disordered anion.
;
_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
 1.38437 with sigma of 0.02
 B42B-F43B = B42B-F44B = B42B-F45B = B42B-F46B
 1.38437 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.260676 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.260676 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)=FVAR(1)
 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) B42A(0.6) F43A(0.6)
 F44A(0.6) F45A(0.6) F46A(0.6) B42B(0.4) F43B(0.4) F44B(0.4) F45B(0.4)
 F46B(0.4) O52A(0.2) C53A(0.2) C54A(0.2) H54A(0.2) H54B(0.2) H54C(0.2)
 C55A(0.2) H55A(0.2) H55B(0.2) H55C(0.2) O52B(0.35) C53B(0.35) C54B(0.35)
 H54D(0.35) H54E(0.35) H54F(0.35) C55B(0.35) H55D(0.35) H55E(0.35) H55F(0.35)
 O52C(0.2) C53C(0.2) C54C(0.2) H54G(0.2) H54H(0.2) H54I(0.2) C55C(0.2)
 H55G(0.2) H55H(0.2) H55I(0.2)
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 0.22541(3) 0.61712(5) 0.06573(3) 0.02706(17) Uani 1 1 d . B .
N2 N 0.12759(16) 0.6347(3) 0.03566(19) 0.0289(6) Uani 1 1 d . . .
C3 C 0.09996(18) 0.7109(3) -0.0219(2) 0.0280(7) Uani 1 1 d . . .
C4 C 0.03105(18) 0.7392(3) -0.0372(2) 0.0289(7) Uani 1 1 d . . .
H4 H 0.0126 0.7928 -0.0793 0.035 Uiso 1 1 calc R . .
C5 C -0.01026(19) 0.6859(3) 0.0117(2) 0.0318(8) Uani 1 1 d . . .
C6 C 0.0184(2) 0.6060(3) 0.0734(3) 0.0325(8) Uani 1 1 d . . .
H6 H -0.0088 0.5689 0.1073 0.039 Uiso 1 1 calc R . .
C7 C 0.08703(19) 0.5842(3) 0.0822(2) 0.0296(7) Uani 1 1 d . . .
N8 N 0.15050(16) 0.7588(3) -0.06039(19) 0.0319(7) Uani 1 1 d . . .
N9 N 0.21832(16) 0.7336(3) -0.0254(2) 0.0330(7) Uani 1 1 d . . .
C10 C 0.2561(2) 0.7950(4) -0.0676(3) 0.0412(9) Uani 1 1 d . . .
H10 H 0.3048 0.7955 -0.0571 0.049 Uiso 1 1 calc R . .
C11 C 0.2141(2) 0.8594(4) -0.1303(3) 0.0470(11) Uani 1 1 d . . .
H11 H 0.2286 0.9096 -0.1692 0.056 Uiso 1 1 calc R . .
C12 C 0.1478(2) 0.8350(4) -0.1238(2) 0.0382(9) Uani 1 1 d . . .
H12 H 0.1074 0.8656 -0.1574 0.046 Uiso 1 1 calc R . .
N13 N 0.12514(17) 0.5101(3) 0.1413(2) 0.0350(7) Uani 1 1 d . . .
N14 N 0.19456(17) 0.5060(3) 0.1437(2) 0.0364(7) Uani 1 1 d . . .
C15 C 0.2177(3) 0.4254(4) 0.1989(3) 0.0481(11) Uani 1 1 d . . .
H15 H 0.2645 0.4037 0.2146 0.058 Uiso 1 1 calc R . .
C16 C 0.1639(3) 0.3767(4) 0.2308(3) 0.0564(13) Uani 1 1 d . . .
H16 H 0.1672 0.3167 0.2705 0.068 Uiso 1 1 calc R . .
C17 C 0.1055(3) 0.4330(4) 0.1935(3) 0.0464(10) Uani 1 1 d . . .
H17 H 0.0603 0.4202 0.2025 0.056 Uiso 1 1 calc R . .
S18 S -0.09825(5) 0.70818(9) 0.00226(7) 0.0402(3) Uani 1 1 d . . .
C19 C -0.11404(19) 0.8487(3) -0.0452(3) 0.0339(8) Uani 1 1 d . . .
H19 H -0.0929 0.8530 -0.0962 0.041 Uiso 1 1 calc R . .
C20 C -0.0841(2) 0.9405(4) 0.0154(3) 0.0491(11) Uani 1 1 d . . .
H20A H -0.0936 1.0151 -0.0112 0.074 Uiso 1 1 calc R . .
H20B H -0.0344 0.9297 0.0314 0.074 Uiso 1 1 calc R . .
H20C H -0.1047 0.9364 0.0653 0.074 Uiso 1 1 calc R . .
C21 C -0.1914(2) 0.8591(4) -0.0709(4) 0.0519(12) Uani 1 1 d . . .
H21A H -0.2124 0.8483 -0.0218 0.078 Uiso 1 1 calc R . .
H21B H -0.2085 0.8009 -0.1129 0.078 Uiso 1 1 calc R . .
H21C H -0.2031 0.9348 -0.0947 0.078 Uiso 1 1 calc R . .
N22 N 0.32218(15) 0.6043(3) 0.10682(19) 0.0278(6) Uani 1 1 d . B .
C23 C 0.36005(18) 0.5285(3) 0.0749(2) 0.0306(8) Uani 1 1 d . . .
C24 C 0.42899(19) 0.5133(4) 0.1039(3) 0.0356(8) Uani 1 1 d . B .
H24 H 0.4545 0.4590 0.0793 0.043 Uiso 1 1 calc R . .
C25 C 0.46016(18) 0.5812(4) 0.1712(3) 0.0380(9) Uani 1 1 d D . .
C26 C 0.4215(2) 0.6608(4) 0.2057(2) 0.0356(8) Uani 1 1 d . B .
H26 H 0.4418 0.7076 0.2513 0.043 Uiso 1 1 calc R . .
C27 C 0.35272(18) 0.6689(3) 0.1708(2) 0.0294(7) Uani 1 1 d . . .
N28 N 0.31869(16) 0.4685(3) 0.0089(2) 0.0368(8) Uani 1 1 d . . .
N29 N 0.25002(16) 0.4976(3) -0.0096(2) 0.0333(7) Uani 1 1 d . . .
C30 C 0.2234(2) 0.4368(4) -0.0766(3) 0.0384(9) Uani 1 1 d . . .
H30 H 0.1765 0.4382 -0.1037 0.046 Uiso 1 1 calc R . .
C31 C 0.2739(2) 0.3706(4) -0.1014(3) 0.0475(11) Uani 1 1 d . . .
H31 H 0.2680 0.3198 -0.1477 0.057 Uiso 1 1 calc R . .
C32 C 0.3339(2) 0.3926(4) -0.0464(3) 0.0484(11) Uani 1 1 d . . .
H32 H 0.3776 0.3605 -0.0473 0.058 Uiso 1 1 calc R . .
N33 N 0.30545(17) 0.7431(3) 0.1961(2) 0.0334(7) Uani 1 1 d . B .
N34 N 0.23894(17) 0.7367(3) 0.1528(2) 0.0332(7) Uani 1 1 d . . .
C35 C 0.2053(3) 0.8180(4) 0.1851(3) 0.0450(10) Uani 1 1 d . B .
H35 H 0.1578 0.8339 0.1679 0.054 Uiso 1 1 calc R . .
C36 C 0.2496(3) 0.8767(4) 0.2480(3) 0.0564(13) Uani 1 1 d . . .
H36 H 0.2381 0.9386 0.2802 0.068 Uiso 1 1 calc R B .
C37 C 0.3123(3) 0.8280(4) 0.2540(3) 0.0486(11) Uani 1 1 d . B .
H37 H 0.3531 0.8492 0.2915 0.058 Uiso 1 1 calc R . .
S38A S 0.54758(8) 0.5679(2) 0.20101(14) 0.0433(5) Uani 0.67 1 d PD A .
C39A C 0.5720(7) 0.6967(13) 0.2631(10) 0.064(4) Uiso 0.34 1 d PD A 1
H39A H 0.5406 0.7062 0.3038 0.077 Uiso 0.34 1 calc PR A 1
C40A C 0.5703(11) 0.8065(17) 0.2102(13) 0.087(6) Uiso 0.34 1 d PD A 1
H40A H 0.5231 0.8217 0.1816 0.131 Uiso 0.34 1 calc PR A 1
H40B H 0.5995 0.7966 0.1686 0.131 Uiso 0.34 1 calc PR A 1
H40C H 0.5872 0.8706 0.2469 0.131 Uiso 0.34 1 calc PR A 1
C41A C 0.6438(8) 0.6743(16) 0.3109(11) 0.066(4) Uiso 0.34 1 d PD A 1
H41A H 0.6438 0.6062 0.3456 0.099 Uiso 0.34 1 calc PR A 1
H41B H 0.6596 0.7398 0.3468 0.099 Uiso 0.34 1 calc PR A 1
H41C H 0.6746 0.6625 0.2714 0.099 Uiso 0.34 1 calc PR A 1
C39B C 0.5717(5) 0.6404(11) 0.2984(7) 0.031(3) Uiso 0.33 1 d PD A 2
H39B H 0.5382 0.6319 0.3366 0.037 Uiso 0.33 1 calc PR A 2
C40B C 0.5760(11) 0.7621(16) 0.2642(14) 0.078(5) Uiso 0.33 1 d PD A 2
H40D H 0.5298 0.7892 0.2401 0.117 Uiso 0.33 1 calc PR A 2
H40E H 0.6041 0.7617 0.2210 0.117 Uiso 0.33 1 calc PR A 2
H40F H 0.5968 0.8128 0.3099 0.117 Uiso 0.33 1 calc PR A 2
C41B C 0.6434(7) 0.6036(14) 0.3366(11) 0.059(4) Uiso 0.33 1 d PD A 2
H41D H 0.6424 0.5258 0.3581 0.088 Uiso 0.33 1 calc PR A 2
H41E H 0.6623 0.6550 0.3827 0.088 Uiso 0.33 1 calc PR A 2
H41F H 0.6721 0.6059 0.2940 0.088 Uiso 0.33 1 calc PR A 2
S38C S 0.5481(3) 0.5330(4) 0.2175(3) 0.0365(13) Uiso 0.33 1 d PD B 3
C39C C 0.5705(5) 0.6058(10) 0.3195(7) 0.030(3) Uiso 0.33 1 d PD B 3
H39C H 0.5312 0.6048 0.3496 0.036 Uiso 0.33 1 calc PR B 3
C40C C 0.5977(11) 0.7306(13) 0.3123(13) 0.074(5) Uiso 0.33 1 d PD B 3
H40G H 0.5609 0.7777 0.2806 0.111 Uiso 0.33 1 calc PR B 3
H40H H 0.6366 0.7292 0.2834 0.111 Uiso 0.33 1 calc PR B 3
H40I H 0.6124 0.7626 0.3685 0.111 Uiso 0.33 1 calc PR B 3
C41C C 0.6291(9) 0.5362(14) 0.3647(11) 0.065(4) Uiso 0.33 1 d PD B 3
H41G H 0.6135 0.4581 0.3712 0.098 Uiso 0.33 1 calc PR B 3
H41H H 0.6460 0.5693 0.4201 0.098 Uiso 0.33 1 calc PR B 3
H41I H 0.6660 0.5355 0.3326 0.098 Uiso 0.33 1 calc PR B 3
B42A B 0.4476(5) 0.7615(10) 0.4578(6) 0.043(3) Uiso 0.60 1 d PD C 1
F43A F 0.5174(3) 0.7770(5) 0.4821(4) 0.0607(13) Uiso 0.60 1 d PD C 1
F44A F 0.4205(4) 0.8708(6) 0.4283(4) 0.0653(19) Uiso 0.60 1 d PD C 1
F45A F 0.4178(2) 0.7321(5) 0.5243(3) 0.0367(12) Uiso 0.60 1 d PD C 1
F46A F 0.4320(3) 0.6867(6) 0.3943(4) 0.0769(16) Uiso 0.60 1 d PD C 1
B42B B 0.4480(7) 0.7910(13) 0.4600(8) 0.043(4) Uiso 0.40 1 d PD D 2
F43B F 0.5106(4) 0.8190(7) 0.5087(5) 0.0569(18) Uiso 0.40 1 d PD D 2
F44B F 0.4030(6) 0.8780(10) 0.4368(8) 0.087(4) Uiso 0.40 1 d PD D 2
F45B F 0.4175(6) 0.7111(10) 0.5087(8) 0.085(5) Uiso 0.40 1 d PD D 2
F46B F 0.4610(9) 0.7387(15) 0.3899(9) 0.161(7) Uiso 0.40 1 d PD D 2
B47 B 0.0659(2) 1.0155(5) 0.2359(3) 0.0407(11) Uani 1 1 d . . .
F48 F 0.12522(16) 1.0788(3) 0.24680(19) 0.0694(9) Uani 1 1 d . . .
F49 F 0.00869(15) 1.0849(3) 0.21570(19) 0.0592(8) Uani 1 1 d . . .
F50 F 0.06361(14) 0.9577(2) 0.31026(16) 0.0481(6) Uani 1 1 d . . .
F51 F 0.06525(15) 0.9390(3) 0.17145(17) 0.0661(9) Uani 1 1 d . . .
O52A O 0.6678(13) 0.579(3) 0.6460(17) 0.111(9) Uiso 0.20 1 d PD E 1
C53A C 0.6254(12) 0.531(3) 0.5934(16) 0.069(9) Uiso 0.20 1 d PD E 1
C54A C 0.5486(11) 0.539(3) 0.6016(19) 0.070(8) Uiso 0.20 1 d PD E 1
H54A H 0.5431 0.5988 0.6417 0.105 Uiso 0.20 1 calc PR E 1
H54B H 0.5341 0.4657 0.6215 0.105 Uiso 0.20 1 calc PR E 1
H54C H 0.5203 0.5567 0.5469 0.105 Uiso 0.20 1 calc PR E 1
C55A C 0.6334(17) 0.550(4) 0.5016(15) 0.087(11) Uiso 0.20 1 d PD E 1
H55A H 0.6815 0.5385 0.4973 0.130 Uiso 0.20 1 calc PR E 1
H55B H 0.6192 0.6270 0.4840 0.130 Uiso 0.20 1 calc PR E 1
H55C H 0.6047 0.4946 0.4654 0.130 Uiso 0.20 1 calc PR E 1
O52B O 0.6527(7) 0.5273(14) 0.6883(9) 0.093(4) Uiso 0.35 1 d PD F 2
C53B C 0.6125(8) 0.5573(16) 0.6242(10) 0.064(4) Uiso 0.35 1 d PD F 2
C54B C 0.6319(11) 0.559(2) 0.5405(11) 0.089(6) Uiso 0.35 1 d PD F 2
H54D H 0.6818 0.5526 0.5472 0.133 Uiso 0.35 1 calc PR F 2
H54E H 0.6163 0.6299 0.5118 0.133 Uiso 0.35 1 calc PR F 2
H54F H 0.6102 0.4942 0.5074 0.133 Uiso 0.35 1 calc PR F 2
C55B C 0.5367(8) 0.572(2) 0.6283(14) 0.083(6) Uiso 0.35 1 d PD F 2
H55D H 0.5321 0.5829 0.6867 0.125 Uiso 0.35 1 calc PR F 2
H55E H 0.5111 0.5045 0.6054 0.125 Uiso 0.35 1 calc PR F 2
H55F H 0.5184 0.6392 0.5955 0.125 Uiso 0.35 1 calc PR F 2
O52C O 0.6418(14) 0.618(3) 0.7275(15) 0.134(12) Uiso 0.20 1 d PD G 3
C53C C 0.6014(11) 0.601(3) 0.6619(14) 0.068(8) Uiso 0.20 1 d PD G 3
C54C C 0.6279(10) 0.578(2) 0.5832(13) 0.038(5) Uiso 0.20 1 d PD G 3
H54G H 0.6780 0.5725 0.5964 0.057 Uiso 0.20 1 calc PR G 3
H54H H 0.6142 0.6399 0.5433 0.057 Uiso 0.20 1 calc PR G 3
H54I H 0.6088 0.5059 0.5584 0.057 Uiso 0.20 1 calc PR G 3
C55C C 0.5255(11) 0.603(3) 0.661(2) 0.076(9) Uiso 0.20 1 d PD G 3
H55G H 0.5170 0.6464 0.7098 0.114 Uiso 0.20 1 calc PR G 3
H55H H 0.5086 0.5253 0.6640 0.114 Uiso 0.20 1 calc PR G 3
H55I H 0.5016 0.6397 0.6098 0.114 Uiso 0.20 1 calc PR 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 1.922(3) . ?
Fe1 N9 2.003(3) . ?
Fe1 N14 1.998(4) . ?
Fe1 N22 1.916(3) . ?
Fe1 N29 1.987(3) . ?
Fe1 N34 1.976(3) . ?
N2 C3 1.335(5) . ?
N2 C7 1.345(5) . ?
C3 C4 1.384(5) . ?
C3 N8 1.400(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(5) . ?
C5 C6 1.412(5) . ?
C5 S18 1.745(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(5) . ?
C7 N13 1.407(5) . ?
N8 N9 1.390(4) . ?
N8 C12 1.359(5) . ?
N9 C10 1.324(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(6) . ?
C12 H12 0.9500 . ?
N13 N14 1.373(5) . ?
N13 C17 1.349(6) . ?
N14 C15 1.324(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(7) . ?
C17 H17 0.9500 . ?
S18 C19 1.825(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.504(6) . ?
C19 C21 1.518(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(5) . ?
N22 C27 1.337(5) . ?
C23 C24 1.372(5) . ?
C23 N28 1.410(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(6) . ?
C25 C26 1.394(6) . ?
C25 S38A 1.718(4) . ?
C25 S38C 1.854(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(5) . ?
C27 N33 1.400(5) . ?
N28 N29 1.382(4) . ?
N28 C32 1.342(6) . ?
N29 C30 1.326(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(6) . ?
C32 H32 0.9500 . ?
N33 N34 1.375(5) . ?
N33 C37 1.362(6) . ?
N34 C35 1.331(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.357(7) . ?
C37 H37 0.9500 . ?
S38A C39A 1.832(13) . ?
S38A C39B 1.783(10) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.548(17) . ?
C39A C41A 1.512(15) . ?
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 1.543(16) . ?
C39B C41B 1.503(14) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
S38C C39C 1.844(10) . ?
C39C H39C 1.0000 . ?
C39C C40C 1.575(15) . ?
C39C C41C 1.495(14) . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
C41C H41G 0.9800 . ?
C41C H41H 0.9800 . ?
C41C H41I 0.9800 . ?
B42A F43A 1.379(10) . ?
B42A F44A 1.440(11) . ?
B42A F45A 1.374(10) . ?
B42A F46A 1.347(11) . ?
B42B F43B 1.380(13) . ?
B42B F44B 1.363(14) . ?
B42B F45B 1.436(14) . ?
B42B F46B 1.363(15) . ?
B47 F48 1.376(6) . ?
B47 F49 1.386(5) . ?
B47 F50 1.397(6) . ?
B47 F51 1.380(6) . ?
O52A C53A 1.218(18) . ?
C53A C54A 1.561(18) . ?
C53A C55A 1.547(18) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
O52B C53B 1.238(14) . ?
C53B C54B 1.485(15) . ?
C53B C55B 1.530(15) . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
O52C C53C 1.224(17) . ?
C53C C54C 1.501(17) . ?
C53C C55C 1.506(17) . ?
C54C H54G 0.9800 . ?
C54C H54H 0.9800 . ?
C54C H54I 0.9800 . ?
C55C H55G 0.9800 . ?
C55C H55H 0.9800 . ?
C55C H55I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 79.30(13) . . ?
N2 Fe1 N14 79.25(13) . . ?
N2 Fe1 N29 106.01(13) . . ?
N2 Fe1 N34 95.60(13) . . ?
N14 Fe1 N9 158.53(13) . . ?
N22 Fe1 N2 174.24(13) . . ?
N22 Fe1 N9 103.59(13) . . ?
N22 Fe1 N14 97.85(13) . . ?
N22 Fe1 N29 79.07(13) . . ?
N22 Fe1 N34 79.43(13) . . ?
N29 Fe1 N9 90.94(14) . . ?
N29 Fe1 N14 94.16(14) . . ?
N34 Fe1 N9 91.48(14) . . ?
N34 Fe1 N14 91.42(14) . . ?
N34 Fe1 N29 158.33(13) . . ?
C3 N2 Fe1 120.7(3) . . ?
C3 N2 C7 118.7(3) . . ?
C7 N2 Fe1 119.7(2) . . ?
N2 C3 C4 123.2(3) . . ?
N2 C3 N8 110.5(3) . . ?
C4 C3 N8 126.3(3) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.2(3) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 S18 124.8(3) . . ?
C6 C5 S18 115.0(3) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.2(3) . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C6 123.5(3) . . ?
N2 C7 N13 110.9(3) . . ?
C6 C7 N13 125.6(3) . . ?
N9 N8 C3 116.9(3) . . ?
C12 N8 C3 132.7(3) . . ?
C12 N8 N9 110.2(3) . . ?
N8 N9 Fe1 111.9(2) . . ?
C10 N9 Fe1 142.2(3) . . ?
C10 N9 N8 105.8(3) . . ?
N9 C10 H10 124.7 . . ?
N9 C10 C11 110.7(4) . . ?
C11 C10 H10 124.7 . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 106.0(4) . . ?
C12 C11 H11 127.0 . . ?
N8 C12 C11 107.3(4) . . ?
N8 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
N14 N13 C7 116.5(3) . . ?
C17 N13 C7 131.6(4) . . ?
C17 N13 N14 111.7(3) . . ?
N13 N14 Fe1 112.8(2) . . ?
C15 N14 Fe1 142.1(3) . . ?
C15 N14 N13 105.1(4) . . ?
N14 C15 H15 124.6 . . ?
N14 C15 C16 110.8(4) . . ?
C16 C15 H15 124.6 . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.3(4) . . ?
C17 C16 H16 126.9 . . ?
N13 C17 C16 106.2(4) . . ?
N13 C17 H17 126.9 . . ?
C16 C17 H17 126.9 . . ?
C5 S18 C19 105.13(18) . . ?
S18 C19 H19 109.3 . . ?
C20 C19 S18 110.9(3) . . ?
C20 C19 H19 109.3 . . ?
C20 C19 C21 112.1(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 121.3(2) . . ?
C23 N22 C27 118.5(3) . . ?
C27 N22 Fe1 120.1(3) . . ?
N22 C23 C24 123.6(3) . . ?
N22 C23 N28 109.9(3) . . ?
C24 C23 N28 126.5(3) . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.2(4) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 S38A 116.1(3) . . ?
C24 C25 S38C 112.6(3) . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 S38A 123.5(3) . . ?
C26 C25 S38C 126.2(3) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.4(3) . . ?
C27 C26 H26 121.3 . . ?
N22 C27 C26 123.1(4) . . ?
N22 C27 N33 110.7(3) . . ?
C26 C27 N33 126.2(3) . . ?
N29 N28 C23 116.7(3) . . ?
C32 N28 C23 132.1(3) . . ?
C32 N28 N29 110.9(3) . . ?
N28 N29 Fe1 112.9(2) . . ?
C30 N29 Fe1 141.4(3) . . ?
C30 N29 N28 105.5(3) . . ?
N29 C30 H30 125.0 . . ?
N29 C30 C31 110.1(4) . . ?
C31 C30 H30 125.0 . . ?
C30 C31 H31 126.6 . . ?
C32 C31 C30 106.9(4) . . ?
C32 C31 H31 126.6 . . ?
N28 C32 C31 106.5(4) . . ?
N28 C32 H32 126.7 . . ?
C31 C32 H32 126.7 . . ?
N34 N33 C27 116.7(3) . . ?
C37 N33 C27 132.6(4) . . ?
C37 N33 N34 110.7(3) . . ?
N33 N34 Fe1 113.0(2) . . ?
C35 N34 Fe1 141.7(3) . . ?
C35 N34 N33 105.3(3) . . ?
N34 C35 H35 124.7 . . ?
N34 C35 C36 110.5(4) . . ?
C36 C35 H35 124.7 . . ?
C35 C36 H36 126.7 . . ?
C37 C36 C35 106.6(4) . . ?
C37 C36 H36 126.7 . . ?
N33 C37 H37 126.6 . . ?
C36 C37 N33 106.9(4) . . ?
C36 C37 H37 126.6 . . ?
C25 S38A C39A 103.1(5) . . ?
C25 S38A C39B 107.0(4) . . ?
S38A C39A H39A 109.0 . . ?
C40A C39A S38A 114.0(12) . . ?
C40A C39A H39A 109.0 . . ?
C41A C39A S38A 105.3(11) . . ?
C41A C39A H39A 109.0 . . ?
C41A C39A C40A 110.4(12) . . ?
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 114.0 . . ?
C40B C39B S38A 98.4(11) . . ?
C40B C39B H39B 114.0 . . ?
C41B C39B S38A 107.6(9) . . ?
C41B C39B H39B 114.0 . . ?
C41B C39B C40B 107.7(11) . . ?
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 . . ?
C39C S38C C25 105.7(4) . . ?
S38C C39C H39C 111.0 . . ?
C40C C39C S38C 113.1(11) . . ?
C40C C39C H39C 111.0 . . ?
C41C C39C S38C 102.7(9) . . ?
C41C C39C H39C 111.0 . . ?
C41C C39C C40C 107.5(11) . . ?
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 B42A F44A 105.6(8) . . ?
F45A B42A F43A 111.6(7) . . ?
F45A B42A F44A 107.3(8) . . ?
F46A B42A F43A 112.2(8) . . ?
F46A B42A F44A 108.0(7) . . ?
F46A B42A F45A 111.7(8) . . ?
F43B B42B F45B 105.6(10) . . ?
F44B B42B F43B 116.8(12) . . ?
F44B B42B F45B 108.6(11) . . ?
F44B B42B F46B 108.9(12) . . ?
F46B B42B F43B 107.1(11) . . ?
F46B B42B F45B 109.5(13) . . ?
F48 B47 F49 110.9(5) . . ?
F48 B47 F50 108.7(4) . . ?
F48 B47 F51 109.5(4) . . ?
F49 B47 F50 109.2(4) . . ?
F51 B47 F49 108.4(4) . . ?
F51 B47 F50 110.2(4) . . ?
O52A C53A C54A 118(2) . . ?
O52A C53A C55A 115(2) . . ?
C55A C53A C54A 111.1(16) . . ?
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 122.4(14) . . ?
O52B C53B C55B 118.5(14) . . ?
C54B C53B C55B 118.0(13) . . ?
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 119.7(17) . . ?
O52C C53C C55C 119.4(17) . . ?
C54C C53C C55C 120.9(15) . . ?
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_164h2ohn
_database_code_depnum_ccdc_archive 'CCDC 1976584'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_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)
diperchlorate hydrate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(Cl O4), H2 O'
_chemical_formula_sum            'C28 H32 Cl2 Fe N10 O9 S2'
_chemical_formula_weight         843.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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                   20.4037(4)
_cell_length_b                   11.9538(3)
_cell_length_c                   14.9788(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.023(2)
_cell_angle_gamma                90.00
_cell_volume                     3559.39(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5480
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      32.35
_cell_measurement_theta_min      3.25
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31c (release 07-02-2014 CrysAlis171 .NET)
(compiled Feb  7 2014,14:07:06)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.107
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25512
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         33.28
_diffrn_reflns_theta_min         3.07
_diffrn_ambient_temperature      10(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 0.914
__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                9101
_reflns_number_total             12556
_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         0.667
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         12556
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.045
_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)+(0.0406P)²+0.8351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1124
_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 O atoms of the ClO₄⁻ ion Cl42-O46 are disordered over two equally 
 occupied orientations, which were modelled using the refined restraints 
 Cl---O = 1.44(2) and O...O = 2.35(2) Å. All wholly 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 Fourier map and refined positionally, with the restraint O---H = 
 0.90(2) Å and with Uiso constrained to 1.5x Ueq{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
 Cl42-O43A = Cl42-O44A = Cl42-O45A = Cl42-O46A
 1.44391 with sigma of 0.02
 Cl42-O43B = Cl42-O44B = Cl42-O45B = Cl42-O46B
 1.44391 with sigma of 0.02
 O43A-O44A = O43A-O45A = O43A-O46A = O44A-O45A = O44A-O46A = O45A-O46A
 2.357905 with sigma of 0.02
 O43B-O44B = O43B-O45B = O43B-O46B = O44B-O45B = O44B-O46B = O45B-O46B
 2.357905 with sigma of 0.02
 O52-H52A = O52-H52B
 0.9 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: O43A(0.5) O44A(0.5) O45A(0.5) O46A(0.5) O43B(0.5) O44B(0.5)
 O45B(0.5) O46B(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 0.231311(14) 0.60119(3) 0.07576(2) 0.00774(7) Uani 1 1 d . . .
N2 N 0.12534(8) 0.62500(15) 0.04823(11) 0.0079(3) Uani 1 1 d . . .
C3 C 0.09573(10) 0.70340(18) -0.01011(13) 0.0082(4) Uani 1 1 d . . .
C4 C 0.02831(10) 0.73163(18) -0.02457(13) 0.0087(4) Uani 1 1 d . . .
H4 H 0.0088 0.7868 -0.0681 0.010 Uiso 1 1 calc R . .
C5 C -0.00967(10) 0.67517(18) 0.02788(14) 0.0088(4) Uani 1 1 d . . .
C6 C 0.02070(10) 0.59219(18) 0.08983(14) 0.0098(4) Uani 1 1 d . . .
H6 H -0.0043 0.5520 0.1256 0.012 Uiso 1 1 calc R . .
C7 C 0.08774(10) 0.57110(18) 0.09692(13) 0.0083(4) Uani 1 1 d . . .
N8 N 0.14111(8) 0.75826(15) -0.05373(11) 0.0081(3) Uani 1 1 d . . .
N9 N 0.20836(8) 0.73515(16) -0.02344(12) 0.0097(3) Uani 1 1 d . . .
C10 C 0.23938(10) 0.80531(19) -0.06885(14) 0.0108(4) Uani 1 1 d . . .
H10 H 0.2868 0.8095 -0.0615 0.013 Uiso 1 1 calc R . .
C11 C 0.19310(11) 0.87230(19) -0.12894(14) 0.0120(4) Uani 1 1 d . . .
H11 H 0.2027 0.9283 -0.1691 0.014 Uiso 1 1 calc R . .
C12 C 0.13095(10) 0.84020(18) -0.11770(14) 0.0104(4) Uani 1 1 d . . .
H12 H 0.0888 0.8698 -0.1489 0.012 Uiso 1 1 calc R . .
N13 N 0.12428(8) 0.49081(15) 0.15702(11) 0.0086(3) Uani 1 1 d . . .
N14 N 0.19202(8) 0.48297(16) 0.16433(12) 0.0099(3) Uani 1 1 d . . .
C15 C 0.21209(11) 0.39906(18) 0.22227(14) 0.0111(4) Uani 1 1 d . . .
H15 H 0.2574 0.3743 0.2411 0.013 Uiso 1 1 calc R . .
C16 C 0.15753(11) 0.35161(19) 0.25217(14) 0.0125(4) Uani 1 1 d . . .
H16 H 0.1588 0.2907 0.2933 0.015 Uiso 1 1 calc R . .
C17 C 0.10226(11) 0.41206(19) 0.20920(14) 0.0109(4) Uani 1 1 d . . .
H17 H 0.0572 0.4011 0.2148 0.013 Uiso 1 1 calc R . .
S18 S -0.09492(2) 0.69669(5) 0.02184(4) 0.01017(10) Uani 1 1 d . . .
C19 C -0.11556(10) 0.82712(19) -0.04131(14) 0.0110(4) Uani 1 1 d . . .
H19 H -0.1010 0.8223 -0.1007 0.013 Uiso 1 1 calc R . .
C20 C -0.08122(11) 0.92589(19) 0.01350(15) 0.0133(4) Uani 1 1 d . . .
H20A H -0.0912 0.9942 -0.0232 0.020 Uiso 1 1 calc R . .
H20B H -0.0325 0.9135 0.0294 0.020 Uiso 1 1 calc R . .
H20C H -0.0978 0.9338 0.0697 0.020 Uiso 1 1 calc R . .
C21 C -0.19194(11) 0.8378(2) -0.06048(15) 0.0155(5) Uani 1 1 d . . .
H21A H -0.2062 0.8434 -0.0024 0.023 Uiso 1 1 calc R . .
H21B H -0.2127 0.7719 -0.0943 0.023 Uiso 1 1 calc R . .
H21C H -0.2061 0.9052 -0.0971 0.023 Uiso 1 1 calc R . .
N22 N 0.33543(8) 0.57892(15) 0.12861(11) 0.0087(3) Uani 1 1 d . . .
C23 C 0.37078(10) 0.50616(18) 0.09147(14) 0.0099(4) Uani 1 1 d . . .
C24 C 0.43775(10) 0.48478(19) 0.12401(15) 0.0119(4) Uani 1 1 d . . .
H24 H 0.4609 0.4320 0.0950 0.014 Uiso 1 1 calc R . .
C25 C 0.47078(10) 0.54421(19) 0.20216(14) 0.0110(4) Uani 1 1 d . . .
C26 C 0.43572(10) 0.62361(18) 0.24156(14) 0.0110(4) Uani 1 1 d . . .
H26 H 0.4570 0.6657 0.2939 0.013 Uiso 1 1 calc R . .
C27 C 0.36824(10) 0.63783(18) 0.20036(14) 0.0090(4) Uani 1 1 d . . .
N28 N 0.33114(8) 0.45018(15) 0.01455(12) 0.0090(3) Uani 1 1 d . . .
N29 N 0.26386(8) 0.47393(15) -0.00956(12) 0.0088(3) Uani 1 1 d . . .
C30 C 0.23983(11) 0.40886(19) -0.08191(14) 0.0106(4) Uani 1 1 d . . .
H30 H 0.1940 0.4068 -0.1140 0.013 Uiso 1 1 calc R . .
C31 C 0.29101(11) 0.3438(2) -0.10438(14) 0.0132(4) Uani 1 1 d . . .
H31 H 0.2867 0.2910 -0.1527 0.016 Uiso 1 1 calc R . .
C32 C 0.34869(11) 0.37252(19) -0.04184(14) 0.0124(4) Uani 1 1 d . . .
H32 H 0.3925 0.3435 -0.0387 0.015 Uiso 1 1 calc R . .
N33 N 0.32695(8) 0.71758(15) 0.23034(11) 0.0092(3) Uani 1 1 d . . .
N34 N 0.26115(8) 0.72472(16) 0.18353(12) 0.0093(3) Uani 1 1 d . . .
C35 C 0.23686(11) 0.81366(19) 0.21800(14) 0.0124(4) Uani 1 1 d . . .
H35 H 0.1919 0.8396 0.1989 0.015 Uiso 1 1 calc R . .
C36 C 0.28636(11) 0.86449(19) 0.28638(15) 0.0127(4) Uani 1 1 d . . .
H36 H 0.2814 0.9291 0.3212 0.015 Uiso 1 1 calc R . .
C37 C 0.34316(11) 0.80154(18) 0.29247(14) 0.0108(4) Uani 1 1 d . . .
H37 H 0.3858 0.8141 0.3325 0.013 Uiso 1 1 calc R . .
S38 S 0.55414(3) 0.50532(5) 0.24365(4) 0.01546(12) Uani 1 1 d . . .
C39 C 0.58524(11) 0.5894(2) 0.34571(14) 0.0133(4) Uani 1 1 d . . .
H39 H 0.5503 0.5930 0.3829 0.016 Uiso 1 1 calc R . .
C40 C 0.60242(11) 0.7071(2) 0.32014(16) 0.0162(5) Uani 1 1 d . . .
H40A H 0.6197 0.7504 0.3760 0.024 Uiso 1 1 calc R . .
H40B H 0.5619 0.7433 0.2842 0.024 Uiso 1 1 calc R . .
H40C H 0.6367 0.7035 0.2837 0.024 Uiso 1 1 calc R . .
C41 C 0.64701(11) 0.5274(2) 0.39952(15) 0.0171(5) Uani 1 1 d . . .
H41A H 0.6811 0.5233 0.3628 0.026 Uiso 1 1 calc R . .
H41B H 0.6341 0.4515 0.4136 0.026 Uiso 1 1 calc R . .
H41C H 0.6655 0.5675 0.4567 0.026 Uiso 1 1 calc R . .
Cl42 Cl 0.46223(3) 0.71451(5) 0.51197(4) 0.01371(11) Uani 1 1 d D . .
O43A O 0.51408(18) 0.7350(3) 0.5977(2) 0.0114(8) Uiso 0.50 1 d PD A 1
O44A O 0.4901(3) 0.7716(5) 0.4436(4) 0.0185(18) Uiso 0.50 1 d PD A 1
O45A O 0.3991(3) 0.7656(5) 0.5168(4) 0.0148(15) Uiso 0.50 1 d PD A 1
O46A O 0.46009(19) 0.5997(3) 0.4898(3) 0.0123(8) Uiso 0.50 1 d PD A 1
O43B O 0.5063(2) 0.7025(4) 0.5981(3) 0.0230(10) Uiso 0.50 1 d PD A 2
O44B O 0.4852(3) 0.7853(5) 0.4463(4) 0.0101(14) Uiso 0.50 1 d PD A 2
O45B O 0.3997(3) 0.7555(5) 0.5277(4) 0.0118(14) Uiso 0.50 1 d PD A 2
O46B O 0.4451(2) 0.6033(4) 0.4690(3) 0.0237(11) Uiso 0.50 1 d PD A 2
Cl47 Cl 0.07683(2) 0.97425(4) 0.22705(3) 0.00990(10) Uani 1 1 d . . .
O48 O 0.13945(8) 1.03204(14) 0.23080(11) 0.0151(3) Uani 1 1 d . . .
O49 O 0.02127(7) 1.05014(14) 0.19482(10) 0.0139(3) Uani 1 1 d . . .
O50 O 0.07455(8) 0.93597(15) 0.31800(10) 0.0190(4) Uani 1 1 d . . .
O51 O 0.07173(8) 0.87967(14) 0.16653(10) 0.0152(3) Uani 1 1 d . . .
O52 O 0.63165(9) 0.58135(17) 0.64274(13) 0.0256(4) Uani 1 1 d D . .
H52A H 0.5951(12) 0.622(2) 0.636(2) 0.038 Uiso 1 1 d D . .
H52B H 0.6156(15) 0.520(2) 0.6076(19) 0.038 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 2.1271(17) . ?
Fe1 N9 2.1628(18) . ?
Fe1 N14 2.2088(18) . ?
Fe1 N22 2.1102(17) . ?
Fe1 N29 2.1842(18) . ?
Fe1 N34 2.1712(18) . ?
N2 C3 1.330(3) . ?
N2 C7 1.337(3) . ?
C3 C4 1.385(3) . ?
C3 N8 1.410(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(3) . ?
C5 C6 1.403(3) . ?
C5 S18 1.740(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(3) . ?
C7 N13 1.409(3) . ?
N8 N9 1.373(2) . ?
N8 C12 1.353(3) . ?
N9 C10 1.327(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(3) . ?
C12 H12 0.9500 . ?
N13 N14 1.365(2) . ?
N13 C17 1.363(3) . ?
N14 C15 1.329(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(3) . ?
C17 H17 0.9500 . ?
S18 C19 1.823(2) . ?
C19 H19 1.0000 . ?
C19 C20 1.517(3) . ?
C19 C21 1.525(3) . ?
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(3) . ?
N22 C27 1.332(3) . ?
C23 C24 1.367(3) . ?
C23 N28 1.418(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.405(3) . ?
C25 C26 1.397(3) . ?
C25 S38 1.737(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 N33 1.411(3) . ?
N28 N29 1.368(2) . ?
N28 C32 1.356(3) . ?
N29 C30 1.334(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(3) . ?
C32 H32 0.9500 . ?
N33 N34 1.370(2) . ?
N33 C37 1.358(3) . ?
N34 C35 1.326(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.404(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.367(3) . ?
C37 H37 0.9500 . ?
S38 C39 1.820(2) . ?
C39 H39 1.0000 . ?
C39 C40 1.520(3) . ?
C39 C41 1.526(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Cl42 O43A 1.488(4) . ?
Cl42 O44A 1.449(6) . ?
Cl42 O45A 1.443(5) . ?
Cl42 O46A 1.411(4) . ?
Cl42 O43B 1.404(4) . ?
Cl42 O44B 1.453(5) . ?
Cl42 O45B 1.434(5) . ?
Cl42 O46B 1.484(4) . ?
Cl47 O48 1.4424(16) . ?
Cl47 O49 1.4473(16) . ?
Cl47 O50 1.4477(15) . ?
Cl47 O51 1.4381(16) . ?
O52 H52A 0.873(17) . ?
O52 H52B 0.919(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 73.41(6) . . ?
N2 Fe1 N14 73.22(6) . . ?
N2 Fe1 N29 114.18(6) . . ?
N2 Fe1 N34 98.95(6) . . ?
N9 Fe1 N14 146.57(6) . . ?
N9 Fe1 N29 99.26(7) . . ?
N9 Fe1 N34 89.33(7) . . ?
N22 Fe1 N2 169.45(6) . . ?
N22 Fe1 N9 113.27(7) . . ?
N22 Fe1 N14 99.49(7) . . ?
N22 Fe1 N29 73.65(6) . . ?
N22 Fe1 N34 73.56(6) . . ?
N29 Fe1 N14 96.04(7) . . ?
N34 Fe1 N14 93.87(7) . . ?
N34 Fe1 N29 146.87(6) . . ?
C3 N2 Fe1 120.86(13) . . ?
C3 N2 C7 117.81(17) . . ?
C7 N2 Fe1 120.86(14) . . ?
N2 C3 C4 124.22(18) . . ?
N2 C3 N8 112.58(17) . . ?
C4 C3 N8 123.16(19) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.87(19) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 119.71(18) . . ?
C4 C5 S18 125.07(16) . . ?
C6 C5 S18 115.22(15) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.73(19) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 123.65(19) . . ?
N2 C7 N13 113.00(17) . . ?
C6 C7 N13 123.35(18) . . ?
N9 N8 C3 117.72(16) . . ?
C12 N8 C3 130.78(17) . . ?
C12 N8 N9 111.23(16) . . ?
N8 N9 Fe1 114.94(12) . . ?
C10 N9 Fe1 139.97(14) . . ?
C10 N9 N8 105.07(17) . . ?
N9 C10 H10 124.4 . . ?
N9 C10 C11 111.14(18) . . ?
C11 C10 H10 124.4 . . ?
C10 C11 H11 127.2 . . ?
C12 C11 C10 105.63(19) . . ?
C12 C11 H11 127.2 . . ?
N8 C12 C11 106.93(18) . . ?
N8 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
N14 N13 C7 118.59(16) . . ?
C17 N13 C7 129.92(18) . . ?
C17 N13 N14 111.42(17) . . ?
N13 N14 Fe1 113.95(13) . . ?
C15 N14 Fe1 140.78(14) . . ?
C15 N14 N13 105.17(17) . . ?
N14 C15 H15 124.4 . . ?
N14 C15 C16 111.22(19) . . ?
C16 C15 H15 124.4 . . ?
C15 C16 H16 127.4 . . ?
C17 C16 C15 105.29(19) . . ?
C17 C16 H16 127.4 . . ?
N13 C17 C16 106.90(18) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.35(10) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 111.12(15) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 111.37(18) . . ?
C21 C19 S18 106.05(15) . . ?
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 121.39(14) . . ?
C23 N22 C27 117.53(18) . . ?
C27 N22 Fe1 121.09(14) . . ?
N22 C23 C24 124.5(2) . . ?
N22 C23 N28 112.65(17) . . ?
C24 C23 N28 122.87(19) . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.1(2) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 S38 114.20(16) . . ?
C26 C25 C24 120.03(19) . . ?
C26 C25 S38 125.73(17) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 C25 116.55(19) . . ?
C27 C26 H26 121.7 . . ?
N22 C27 C26 124.21(19) . . ?
N22 C27 N33 112.73(17) . . ?
C26 C27 N33 123.06(19) . . ?
N29 N28 C23 118.11(17) . . ?
C32 N28 C23 130.32(18) . . ?
C32 N28 N29 111.57(17) . . ?
N28 N29 Fe1 114.17(12) . . ?
C30 N29 Fe1 140.96(14) . . ?
C30 N29 N28 104.86(16) . . ?
N29 C30 H30 124.4 . . ?
N29 C30 C31 111.16(18) . . ?
C31 C30 H30 124.4 . . ?
C30 C31 H31 127.2 . . ?
C32 C31 C30 105.56(19) . . ?
C32 C31 H31 127.2 . . ?
N28 C32 C31 106.85(19) . . ?
N28 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N34 N33 C27 117.76(17) . . ?
C37 N33 C27 130.30(18) . . ?
C37 N33 N34 111.34(17) . . ?
N33 N34 Fe1 114.61(12) . . ?
C35 N34 Fe1 140.18(15) . . ?
C35 N34 N33 105.06(17) . . ?
N34 C35 H35 124.4 . . ?
N34 C35 C36 111.13(19) . . ?
C36 C35 H35 124.4 . . ?
C35 C36 H36 127.2 . . ?
C37 C36 C35 105.66(19) . . ?
C37 C36 H36 127.2 . . ?
N33 C37 C36 106.81(19) . . ?
N33 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C25 S38 C39 106.30(10) . . ?
S38 C39 H39 109.5 . . ?
C40 C39 S38 110.85(15) . . ?
C40 C39 H39 109.5 . . ?
C40 C39 C41 111.89(19) . . ?
C41 C39 S38 105.42(16) . . ?
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 . . ?
O44A Cl42 O43A 102.5(3) . . ?
O44A Cl42 O44B 7.9(4) . . ?
O44A Cl42 O46B 102.0(3) . . ?
O45A Cl42 O43A 110.9(3) . . ?
O45A Cl42 O44A 109.5(3) . . ?
O45A Cl42 O44B 102.4(3) . . ?
O45A Cl42 O46B 106.0(3) . . ?
O46A Cl42 O43A 110.0(2) . . ?
O46A Cl42 O44A 106.8(3) . . ?
O46A Cl42 O45A 116.3(3) . . ?
O46A Cl42 O44B 113.9(3) . . ?
O46A Cl42 O45B 112.9(3) . . ?
O46A Cl42 O46B 15.1(2) . . ?
O43B Cl42 O43A 16.4(2) . . ?
O43B Cl42 O44A 115.1(3) . . ?
O43B Cl42 O45A 113.1(3) . . ?
O43B Cl42 O46A 95.5(2) . . ?
O43B Cl42 O44B 116.4(3) . . ?
O43B Cl42 O45B 107.1(3) . . ?
O43B Cl42 O46B 110.2(3) . . ?
O44B Cl42 O43A 102.3(3) . . ?
O44B Cl42 O46B 108.0(3) . . ?
O45B Cl42 O43A 106.7(3) . . ?
O45B Cl42 O44A 117.4(3) . . ?
O45B Cl42 O45A 8.0(4) . . ?
O45B Cl42 O44B 110.3(3) . . ?
O45B Cl42 O46B 104.2(3) . . ?
O46B Cl42 O43A 125.0(2) . . ?
O48 Cl47 O49 109.46(10) . . ?
O48 Cl47 O50 109.32(10) . . ?
O49 Cl47 O50 108.86(9) . . ?
O51 Cl47 O48 109.80(9) . . ?
O51 Cl47 O49 110.02(9) . . ?
O51 Cl47 O50 109.36(10) . . ?
H52A O52 H52B 101(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 O43A 0.873(17) 2.115(19) 2.976(4) 169(3) .
O52 H52A O43B 0.873(17) 2.019(19) 2.883(5) 170(3) .
O52 H52B O46A 0.919(17) 2.35(2) 3.233(4) 160(3) 3_666
O52 H52B O46B 0.919(17) 2.09(2) 2.991(5) 165(3) 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_acet220
_database_code_depnum_ccdc_archive 'CCDC 1976582'
_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 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                   20.3561(3)
_cell_length_b                   11.8436(2)
_cell_length_c                   16.1674(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.322(1)
_cell_angle_gamma                90.00
_cell_volume                     3821.94(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5011
_cell_measurement_temperature    220(2)
_cell_measurement_theta_min      4.39
_cell_measurement_theta_max      73.64
_exptl_absorpt_coefficient_mu    4.888
_exptl_absorpt_correction_T_min  0.815
_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    1.466
_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  0.0244
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -25
_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            12427
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.81
_diffrn_reflns_theta_min         4.34
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.946
_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                6042
_reflns_number_total             7320
_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         0.942
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7320
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.079
_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)+(0.1148P)²+3.7325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.1993
_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 equally occupied orientations that share 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 acetone solvent molecule is also 
 badly disordered. Three partial solvent sites were located in the Fourier
 map, which were each refined with 0.25-occupancy. 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
 1.39516 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.39516 with sigma of 0.02
 B42-F43C = B42-F44C = B42-F45C = B42-F46C
 1.39516 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.278296 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.278296 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.278296 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.39516 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.39516 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.278296 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.278296 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(0.5) F44A(0.5)
 F45A(0.5) F46A(0.5) 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(0.25)
 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(0.25) C53B(0.25) C54B(0.25) H54D(0.25) H54E(0.25)
 H54F(0.25) C55B(0.25) H55D(0.25) H55E(0.25) H55F(0.25) O52C(0.25) C53C(0.25)
 C54C(0.25) H54G(0.25) H54H(0.25) H54I(0.25) C55C(0.25) H55G(0.25) H55H(0.25)
 H55I(0.25)
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 0.22352(3) 0.60267(5) 0.05628(4) 0.03862(19) Uani 1 1 d . B .
N2 N 0.11782(14) 0.6263(3) 0.03308(19) 0.0368(6) Uani 1 1 d . . .
C3 C 0.08865(17) 0.7017(3) -0.0235(2) 0.0366(7) Uani 1 1 d . . .
C4 C 0.02236(17) 0.7347(3) -0.0331(2) 0.0406(8) Uani 1 1 d . . .
H4 H 0.0035 0.7882 -0.0739 0.049 Uiso 1 1 calc R . .
C5 C -0.01497(17) 0.6853(3) 0.0204(3) 0.0425(8) Uani 1 1 d . . .
C6 C 0.01422(19) 0.6047(3) 0.0801(3) 0.0450(9) Uani 1 1 d . . .
H6 H -0.0105 0.5695 0.1162 0.054 Uiso 1 1 calc R . .
C7 C 0.08030(18) 0.5798(3) 0.0832(2) 0.0385(7) Uani 1 1 d . . .
N8 N 0.13291(14) 0.7466(3) -0.07169(18) 0.0389(7) Uani 1 1 d . . .
N9 N 0.19905(15) 0.7177(3) -0.0501(2) 0.0482(8) Uani 1 1 d . . .
C10 C 0.2287(2) 0.7738(5) -0.1027(3) 0.0657(13) Uani 1 1 d . . .
H10 H 0.2749 0.7715 -0.1020 0.079 Uiso 1 1 calc R . .
C11 C 0.1827(2) 0.8371(5) -0.1595(3) 0.0660(13) Uani 1 1 d . . .
H11 H 0.1918 0.8830 -0.2034 0.079 Uiso 1 1 calc R . .
C12 C 0.1222(2) 0.8187(4) -0.1385(3) 0.0511(10) Uani 1 1 d . . .
H12 H 0.0810 0.8498 -0.1650 0.061 Uiso 1 1 calc R . .
N13 N 0.11628(16) 0.5013(3) 0.1408(2) 0.0426(7) Uani 1 1 d . . .
N14 N 0.18353(16) 0.4903(3) 0.1437(2) 0.0465(8) Uani 1 1 d . . .
C15 C 0.2024(2) 0.4083(4) 0.1987(3) 0.0600(12) Uani 1 1 d . . .
H15 H 0.2467 0.3820 0.2142 0.072 Uiso 1 1 calc R . .
C16 C 0.1486(3) 0.3656(5) 0.2310(3) 0.0671(13) Uani 1 1 d . . .
H16 H 0.1495 0.3071 0.2706 0.081 Uiso 1 1 calc R . .
C17 C 0.0941(2) 0.4272(4) 0.1925(3) 0.0548(10) Uani 1 1 d . . .
H17 H 0.0499 0.4193 0.2006 0.066 Uiso 1 1 calc R . .
S18 S -0.10007(5) 0.71107(10) 0.01787(8) 0.0566(3) Uani 1 1 d . . .
C19 C -0.1175(2) 0.8453(4) -0.0369(3) 0.0522(10) Uani 1 1 d . . .
H19 H -0.1006 0.8431 -0.0903 0.063 Uiso 1 1 calc R . .
C20 C -0.0855(3) 0.9414(5) 0.0162(4) 0.0747(14) Uani 1 1 d . . .
H20A H -0.0939 1.0112 -0.0155 0.112 Uiso 1 1 calc R . .
H20B H -0.0376 0.9287 0.0317 0.112 Uiso 1 1 calc R . .
H20C H -0.1043 0.9465 0.0668 0.112 Uiso 1 1 calc R . .
C21 C -0.1934(2) 0.8550(6) -0.0565(4) 0.0819(17) Uani 1 1 d . . .
H21A H -0.2101 0.8528 -0.0044 0.123 Uiso 1 1 calc R . .
H21B H -0.2122 0.7927 -0.0924 0.123 Uiso 1 1 calc R . .
H21C H -0.2062 0.9259 -0.0853 0.123 Uiso 1 1 calc R . .
N22 N 0.32725(14) 0.5928(3) 0.10702(19) 0.0375(6) Uani 1 1 d . B .
C23 C 0.36599(17) 0.5167(3) 0.0787(2) 0.0384(7) Uani 1 1 d . . .
C24 C 0.43337(18) 0.5052(4) 0.1096(3) 0.0463(9) Uani 1 1 d . B .
H24 H 0.4590 0.4506 0.0879 0.056 Uiso 1 1 calc R . .
C25 C 0.46236(18) 0.5780(4) 0.1746(3) 0.0518(10) Uani 1 1 d D . .
C26 C 0.42319(19) 0.6584(4) 0.2042(3) 0.0494(9) Uani 1 1 d . B .
H26 H 0.4417 0.7083 0.2478 0.059 Uiso 1 1 calc R . .
C27 C 0.35642(17) 0.6628(3) 0.1676(2) 0.0385(7) Uani 1 1 d . . .
N28 N 0.32997(15) 0.4506(3) 0.0124(2) 0.0422(7) Uani 1 1 d . . .
N29 N 0.26337(14) 0.4736(3) -0.0153(2) 0.0424(7) Uani 1 1 d . . .
C30 C 0.2441(2) 0.4076(4) -0.0812(3) 0.0528(10) Uani 1 1 d . . .
H30 H 0.2003 0.4051 -0.1132 0.063 Uiso 1 1 calc R . .
C31 C 0.2968(2) 0.3422(5) -0.0973(3) 0.0666(13) Uani 1 1 d . . .
H31 H 0.2956 0.2886 -0.1404 0.080 Uiso 1 1 calc R . .
C32 C 0.3513(2) 0.3728(4) -0.0365(3) 0.0631(13) Uani 1 1 d . . .
H32 H 0.3952 0.3445 -0.0305 0.076 Uiso 1 1 calc R . .
N33 N 0.31128(16) 0.7427(3) 0.1891(2) 0.0429(7) Uani 1 1 d . B .
N34 N 0.24598(16) 0.7389(3) 0.1475(2) 0.0436(7) Uani 1 1 d . . .
C35 C 0.2170(2) 0.8273(4) 0.1765(3) 0.0550(10) Uani 1 1 d . B .
H35 H 0.1716 0.8467 0.1592 0.066 Uiso 1 1 calc R . .
C36 C 0.2625(3) 0.8871(4) 0.2355(3) 0.0674(13) Uani 1 1 d . . .
H36 H 0.2538 0.9523 0.2648 0.081 Uiso 1 1 calc R B .
C37 C 0.3224(2) 0.8324(4) 0.2424(3) 0.0583(11) Uani 1 1 d . B .
H37 H 0.3633 0.8528 0.2771 0.070 Uiso 1 1 calc R . .
S38A S 0.54945(7) 0.5725(2) 0.20797(14) 0.0567(5) Uani 0.67 1 d PD A .
C39A C 0.5704(7) 0.7060(10) 0.2661(9) 0.059(4) Uiso 0.34 1 d PD A 1
H39A H 0.5400 0.7181 0.3062 0.070 Uiso 0.34 1 calc PR A 1
C40A C 0.5669(8) 0.8066(12) 0.2062(9) 0.065(4) Uiso 0.34 1 d PD A 1
H40A H 0.5215 0.8149 0.1746 0.098 Uiso 0.34 1 calc PR A 1
H40B H 0.5970 0.7940 0.1674 0.098 Uiso 0.34 1 calc PR A 1
H40C H 0.5801 0.8747 0.2385 0.098 Uiso 0.34 1 calc PR A 1
C41A C 0.6427(6) 0.6933(13) 0.3140(9) 0.060(3) Uiso 0.34 1 d PD A 1
H41A H 0.6459 0.6282 0.3510 0.090 Uiso 0.34 1 calc PR A 1
H41B H 0.6559 0.7606 0.3473 0.090 Uiso 0.34 1 calc PR A 1
H41C H 0.6721 0.6829 0.2741 0.090 Uiso 0.34 1 calc PR A 1
C39B C 0.5684(7) 0.6408(17) 0.3088(8) 0.064(5) Uiso 0.33 1 d PD A 2
H39B H 0.5509 0.7189 0.3064 0.077 Uiso 0.33 1 calc PR A 2
C40B C 0.6435(6) 0.6371(14) 0.3371(10) 0.062(3) Uiso 0.33 1 d PD A 2
H40D H 0.6642 0.6817 0.2989 0.093 Uiso 0.33 1 calc PR A 2
H40E H 0.6588 0.5596 0.3369 0.093 Uiso 0.33 1 calc PR A 2
H40F H 0.6557 0.6677 0.3937 0.093 Uiso 0.33 1 calc PR A 2
C41B C 0.5412(9) 0.5648(15) 0.3790(11) 0.079(5) Uiso 0.33 1 d PD A 2
H41D H 0.4926 0.5629 0.3659 0.118 Uiso 0.33 1 calc PR A 2
H41E H 0.5562 0.5977 0.4344 0.118 Uiso 0.33 1 calc PR A 2
H41F H 0.5585 0.4886 0.3784 0.118 Uiso 0.33 1 calc PR A 2
S38C S 0.5451(3) 0.5302(4) 0.2227(3) 0.0572(14) Uiso 0.33 1 d PD B 3
C39C C 0.5658(8) 0.6101(16) 0.3215(9) 0.063(5) Uiso 0.33 1 d PD B 3
H39C H 0.5284 0.6163 0.3521 0.076 Uiso 0.33 1 calc PR B 3
C40C C 0.584(2) 0.725(3) 0.282(2) 0.169(17) Uiso 0.33 1 d PD B 3
H40G H 0.5437 0.7593 0.2504 0.254 Uiso 0.33 1 calc PR B 3
H40H H 0.6150 0.7100 0.2444 0.254 Uiso 0.33 1 calc PR B 3
H40I H 0.6051 0.7752 0.3266 0.254 Uiso 0.33 1 calc PR B 3
C41C C 0.6292(13) 0.564(2) 0.3738(18) 0.132(10) Uiso 0.33 1 d PD B 3
H41G H 0.6205 0.4896 0.3949 0.199 Uiso 0.33 1 calc PR B 3
H41H H 0.6449 0.6139 0.4210 0.199 Uiso 0.33 1 calc PR B 3
H41I H 0.6631 0.5576 0.3395 0.199 Uiso 0.33 1 calc PR B 3
B42 B 0.4335(3) 0.7711(5) 0.4521(4) 0.0740(17) Uani 1 1 d D . .
F43A F 0.5017(5) 0.7679(12) 0.4713(9) 0.169(5) Uiso 0.50 1 d PD C 1
F44A F 0.4153(5) 0.8790(7) 0.4272(6) 0.113(3) Uiso 0.50 1 d PD C 1
F45A F 0.4087(4) 0.7279(7) 0.5190(5) 0.086(2) Uiso 0.50 1 d PD C 1
F46A F 0.4027(4) 0.6906(7) 0.3894(5) 0.095(2) Uiso 0.50 1 d PD C 1
F43B F 0.4929(4) 0.8131(8) 0.5061(5) 0.077(2) Uiso 0.40 1 d PD C 2
F44B F 0.3837(4) 0.8613(7) 0.4341(5) 0.0625(18) Uiso 0.40 1 d PD C 2
F45B F 0.4063(11) 0.7011(17) 0.5076(13) 0.260(16) Uiso 0.40 1 d PD C 2
F46B F 0.4476(6) 0.7103(10) 0.3898(7) 0.118(4) Uiso 0.40 1 d PD C 2
F43C F 0.4638(6) 0.8084(11) 0.3821(7) 0.013(2) Uiso 0.10 1 d PD C 3
F44C F 0.4796(11) 0.763(2) 0.5235(11) 0.066(7) Uiso 0.10 1 d PD C 3
F45C F 0.4172(19) 0.6535(16) 0.425(2) 0.21(4) Uiso 0.10 1 d PD C 3
F46C F 0.3746(8) 0.821(2) 0.4538(14) 0.049(6) Uiso 0.10 1 d PD C 3
B47A B 0.0782(5) 1.0191(9) 0.2348(6) 0.042(3) Uiso 0.50 1 d PD D 1
F48A F 0.1368(4) 1.0753(7) 0.2495(5) 0.077(2) Uiso 0.50 1 d PD D 1
F49A F 0.0296(4) 1.1004(6) 0.2158(5) 0.073(2) Uiso 0.50 1 d PD D 1
F50A F 0.0639(4) 0.9451(6) 0.3006(4) 0.0673(18) Uiso 0.50 1 d PD D 1
F51A F 0.0751(4) 0.9455(6) 0.1644(4) 0.0748(19) Uiso 0.50 1 d PD D 1
B47B B 0.0725(5) 0.9909(10) 0.2322(7) 0.050(3) Uiso 0.50 1 d PD E 2
F48B F 0.1365(3) 1.0435(6) 0.2305(5) 0.0697(19) Uiso 0.50 1 d PD E 2
F49B F 0.0186(4) 1.0658(6) 0.2073(5) 0.073(2) Uiso 0.50 1 d PD E 2
F50B F 0.0797(4) 0.9730(6) 0.3177(4) 0.0655(17) Uiso 0.50 1 d PD E 2
F51B F 0.0661(4) 0.9046(6) 0.1782(4) 0.0767(19) Uiso 0.50 1 d PD E 2
O52A O 0.6878(13) 0.549(3) 0.6125(15) 0.134(9) Uiso 0.25 1 d PD F 1
C53A C 0.6594(13) 0.521(4) 0.5424(17) 0.104(12) Uiso 0.25 1 d PD F 1
C54A C 0.5871(13) 0.551(3) 0.513(2) 0.130(12) Uiso 0.25 1 d PD F 1
H54A H 0.5724 0.5992 0.5542 0.194 Uiso 0.25 1 calc PR F 1
H54B H 0.5604 0.4828 0.5054 0.194 Uiso 0.25 1 calc PR F 1
H54C H 0.5816 0.5910 0.4594 0.194 Uiso 0.25 1 calc PR F 1
C55A C 0.6941(19) 0.444(4) 0.489(2) 0.161(17) Uiso 0.25 1 d PD F 1
H55A H 0.7404 0.4333 0.5173 0.241 Uiso 0.25 1 calc PR F 1
H55B H 0.6926 0.4779 0.4345 0.241 Uiso 0.25 1 calc PR F 1
H55C H 0.6714 0.3716 0.4826 0.241 Uiso 0.25 1 calc PR F 1
O52B O 0.6571(13) 0.556(3) 0.6980(16) 0.161(11) Uiso 0.25 1 d PD G 2
C53B C 0.6253(11) 0.560(2) 0.6242(14) 0.077(6) Uiso 0.25 1 d PD G 2
C54B C 0.664(2) 0.540(8) 0.555(2) 0.23(4) Uiso 0.25 1 d PD G 2
H54D H 0.7109 0.5330 0.5796 0.339 Uiso 0.25 1 calc PR G 2
H54E H 0.6568 0.6034 0.5165 0.339 Uiso 0.25 1 calc PR G 2
H54F H 0.6479 0.4713 0.5252 0.339 Uiso 0.25 1 calc PR G 2
C55B C 0.5509(10) 0.564(3) 0.6085(18) 0.096(8) Uiso 0.25 1 d PD G 2
H55D H 0.5362 0.5734 0.6617 0.145 Uiso 0.25 1 calc PR G 2
H55E H 0.5326 0.4948 0.5816 0.145 Uiso 0.25 1 calc PR G 2
H55F H 0.5353 0.6277 0.5719 0.145 Uiso 0.25 1 calc PR G 2
O52C O 0.6429(9) 0.6233(16) 0.7381(10) 0.091(5) Uiso 0.25 1 d PD H 3
C53C C 0.6144(9) 0.5901(18) 0.6689(12) 0.067(5) Uiso 0.25 1 d PD H 3
C54C C 0.6546(16) 0.521(3) 0.618(2) 0.125(13) Uiso 0.25 1 d PD H 3
H54G H 0.7016 0.5245 0.6445 0.187 Uiso 0.25 1 calc PR H 3
H54H H 0.6485 0.5516 0.5614 0.187 Uiso 0.25 1 calc PR H 3
H54I H 0.6394 0.4435 0.6157 0.187 Uiso 0.25 1 calc PR H 3
C55C C 0.5402(9) 0.598(3) 0.6456(18) 0.101(9) Uiso 0.25 1 d PD H 3
H55G H 0.5233 0.6385 0.6893 0.152 Uiso 0.25 1 calc PR H 3
H55H H 0.5211 0.5228 0.6397 0.152 Uiso 0.25 1 calc PR H 3
H55I H 0.5277 0.6383 0.5926 0.152 Uiso 0.25 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 2.129(3) . ?
Fe1 N9 2.173(3) . ?
Fe1 N14 2.210(3) . ?
Fe1 N22 2.113(3) . ?
Fe1 N29 2.169(3) . ?
Fe1 N34 2.173(3) . ?
N2 C3 1.332(5) . ?
N2 C7 1.337(5) . ?
C3 C4 1.384(5) . ?
C3 N8 1.406(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.388(5) . ?
C5 C6 1.404(6) . ?
C5 S18 1.752(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.368(5) . ?
C7 N13 1.414(5) . ?
N8 N9 1.367(4) . ?
N8 C12 1.361(5) . ?
N9 C10 1.315(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.394(7) . ?
C11 H11 0.9400 . ?
C11 C12 1.358(6) . ?
C12 H12 0.9400 . ?
N13 N14 1.367(4) . ?
N13 C17 1.350(5) . ?
N14 C15 1.321(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.398(7) . ?
C16 H16 0.9400 . ?
C16 C17 1.370(7) . ?
C17 H17 0.9400 . ?
S18 C19 1.820(5) . ?
C19 H19 0.9900 . ?
C19 C20 1.496(7) . ?
C19 C21 1.519(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 1.337(5) . ?
N22 C27 1.331(5) . ?
C23 C24 1.371(5) . ?
C23 N28 1.411(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.398(6) . ?
C25 C26 1.386(6) . ?
C25 S38A 1.750(4) . ?
C25 S38C 1.801(6) . ?
C26 H26 0.9400 . ?
C26 C27 1.373(5) . ?
C27 N33 1.410(5) . ?
N28 N29 1.369(4) . ?
N28 C32 1.341(5) . ?
N29 C30 1.318(5) . ?
C30 H30 0.9400 . ?
C30 C31 1.388(7) . ?
C31 H31 0.9400 . ?
C31 C32 1.378(7) . ?
C32 H32 0.9400 . ?
N33 N34 1.368(4) . ?
N33 C37 1.358(5) . ?
N34 C35 1.332(5) . ?
C35 H35 0.9400 . ?
C35 C36 1.387(7) . ?
C36 H36 0.9400 . ?
C36 C37 1.366(7) . ?
C37 H37 0.9400 . ?
S38A C39A 1.846(13) . ?
S38A C39B 1.792(12) . ?
C39A H39A 0.9900 . ?
C39A C40A 1.528(15) . ?
C39A C41A 1.530(15) . ?
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 1.508(15) . ?
C39B C41B 1.628(17) . ?
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 1.832(13) . ?
C39C H39C 0.9900 . ?
C39C C40C 1.576(19) . ?
C39C C41C 1.501(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 1.364(11) . ?
B42 F44A 1.369(10) . ?
B42 F45A 1.378(9) . ?
B42 F46A 1.441(9) . ?
B42 F43B 1.435(9) . ?
B42 F44B 1.462(9) . ?
B42 F45B 1.412(13) . ?
B42 F46B 1.316(10) . ?
B42 F43C 1.459(11) . ?
B42 F44C 1.342(14) . ?
B42 F45C 1.479(16) . ?
B42 F46C 1.343(14) . ?
B47A F48A 1.347(11) . ?
B47A F49A 1.371(11) . ?
B47A F50A 1.451(11) . ?
B47A F51A 1.424(11) . ?
B47B F48B 1.450(12) . ?
B47B F49B 1.407(12) . ?
B47B F50B 1.377(11) . ?
B47B F51B 1.333(12) . ?
O52A C53A 1.211(18) . ?
C53A C54A 1.499(17) . ?
C53A C55A 1.518(18) . ?
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 1.241(17) . ?
C53B C54B 1.497(17) . ?
C53B C55B 1.488(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 1.220(16) . ?
C53C C54C 1.507(16) . ?
C53C C55C 1.486(16) . ?
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 73.23(12) . . ?
N2 Fe1 N14 72.86(12) . . ?
N2 Fe1 N29 118.01(11) . . ?
N2 Fe1 N34 95.32(12) . . ?
N9 Fe1 N14 145.84(12) . . ?
N9 Fe1 N34 93.24(14) . . ?
N22 Fe1 N2 166.93(12) . . ?
N22 Fe1 N9 113.47(12) . . ?
N22 Fe1 N14 100.59(12) . . ?
N22 Fe1 N29 73.62(11) . . ?
N22 Fe1 N34 73.54(12) . . ?
N29 Fe1 N9 94.10(13) . . ?
N29 Fe1 N14 98.04(13) . . ?
N29 Fe1 N34 146.58(11) . . ?
N34 Fe1 N14 93.91(13) . . ?
C3 N2 Fe1 120.5(2) . . ?
C3 N2 C7 117.5(3) . . ?
C7 N2 Fe1 121.1(2) . . ?
N2 C3 C4 124.0(3) . . ?
N2 C3 N8 112.7(3) . . ?
C4 C3 N8 123.2(3) . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.9(3) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 S18 124.9(3) . . ?
C6 C5 S18 114.7(3) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 C5 116.9(3) . . ?
C7 C6 H6 121.5 . . ?
N2 C7 C6 124.3(3) . . ?
N2 C7 N13 112.7(3) . . ?
C6 C7 N13 123.0(3) . . ?
N9 N8 C3 118.0(3) . . ?
C12 N8 C3 131.1(3) . . ?
C12 N8 N9 110.9(3) . . ?
N8 N9 Fe1 114.9(2) . . ?
C10 N9 Fe1 139.9(3) . . ?
C10 N9 N8 105.2(3) . . ?
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 H12 126.6 . . ?
C11 C12 N8 106.8(4) . . ?
C11 C12 H12 126.6 . . ?
N14 N13 C7 118.1(3) . . ?
C17 N13 C7 130.0(3) . . ?
C17 N13 N14 111.8(3) . . ?
N13 N14 Fe1 114.4(2) . . ?
C15 N14 Fe1 141.1(3) . . ?
C15 N14 N13 104.5(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 106.8(4) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.13(19) . . ?
S18 C19 H19 109.5 . . ?
C20 C19 S18 111.3(4) . . ?
C20 C19 H19 109.5 . . ?
C20 C19 C21 111.9(4) . . ?
C21 C19 S18 105.1(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 121.1(2) . . ?
C27 N22 Fe1 121.2(2) . . ?
C27 N22 C23 117.7(3) . . ?
N22 C23 C24 123.9(3) . . ?
N22 C23 N28 112.4(3) . . ?
C24 C23 N28 123.7(3) . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.2(3) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 S38A 117.5(3) . . ?
C24 C25 S38C 110.6(3) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 S38A 122.4(3) . . ?
C26 C25 S38C 128.3(4) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.7(4) . . ?
C27 C26 H26 121.1 . . ?
N22 C27 C26 123.7(3) . . ?
N22 C27 N33 112.4(3) . . ?
C26 C27 N33 123.9(4) . . ?
N29 N28 C23 118.1(3) . . ?
C32 N28 C23 130.4(3) . . ?
C32 N28 N29 111.0(3) . . ?
N28 N29 Fe1 114.6(2) . . ?
C30 N29 Fe1 140.0(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 105.3(4) . . ?
C32 C31 H31 127.3 . . ?
N28 C32 C31 107.0(4) . . ?
N28 C32 H32 126.5 . . ?
C31 C32 H32 126.5 . . ?
N34 N33 C27 118.3(3) . . ?
C37 N33 C27 130.3(4) . . ?
C37 N33 N34 111.3(3) . . ?
N33 N34 Fe1 114.4(2) . . ?
C35 N34 Fe1 140.7(3) . . ?
C35 N34 N33 104.9(3) . . ?
N34 C35 H35 124.4 . . ?
N34 C35 C36 111.2(4) . . ?
C36 C35 H35 124.4 . . ?
C35 C36 H36 126.9 . . ?
C37 C36 C35 106.2(4) . . ?
C37 C36 H36 126.9 . . ?
N33 C37 C36 106.5(4) . . ?
N33 C37 H37 126.7 . . ?
C36 C37 H37 126.7 . . ?
C25 S38A C39A 104.1(5) . . ?
C25 S38A C39B 106.7(5) . . ?
S38A C39A H39A 110.2 . . ?
C40A C39A S38A 111.6(10) . . ?
C40A C39A H39A 110.2 . . ?
C40A C39A C41A 108.6(11) . . ?
C41A C39A S38A 106.0(10) . . ?
C41A C39A H39A 110.2 . . ?
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 112.0 . . ?
C40B C39B S38A 106.7(11) . . ?
C40B C39B H39B 112.0 . . ?
C40B C39B C41B 103.6(12) . . ?
C41B C39B S38A 110.1(12) . . ?
C41B C39B H39B 112.0 . . ?
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 . . ?
C25 S38C C39C 104.5(6) . . ?
S38C C39C H39C 113.9 . . ?
C40C C39C S38C 97.1(19) . . ?
C40C C39C H39C 113.9 . . ?
C41C C39C S38C 109.2(15) . . ?
C41C C39C H39C 113.9 . . ?
C41C C39C C40C 107.4(15) . . ?
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 F44A 107.3(8) . . ?
F43A B42 F45A 108.9(8) . . ?
F43A B42 F46A 115.1(8) . . ?
F44A B42 F45A 117.3(7) . . ?
F44A B42 F46A 110.9(7) . . ?
F45A B42 F46A 97.5(6) . . ?
F43B B42 F44B 109.6(6) . . ?
F45B B42 F43B 101.8(11) . . ?
F45B B42 F44B 102.3(10) . . ?
F46B B42 F43B 111.8(8) . . ?
F46B B42 F44B 119.7(8) . . ?
F46B B42 F45B 109.7(11) . . ?
F43C B42 F45C 99.1(13) . . ?
F44C B42 F43C 111.0(12) . . ?
F44C B42 F45C 105.3(14) . . ?
F44C B42 F46C 119.5(13) . . ?
F46C B42 F43C 113.4(11) . . ?
F46C B42 F45C 105.9(14) . . ?
F48A B47A F49A 105.5(9) . . ?
F48A B47A F50A 117.9(8) . . ?
F48A B47A F51A 110.0(8) . . ?
F49A B47A F50A 110.5(8) . . ?
F49A B47A F51A 109.4(8) . . ?
F51A B47A F50A 103.4(8) . . ?
F49B B47B F48B 112.1(9) . . ?
F50B B47B F48B 99.6(8) . . ?
F50B B47B F49B 107.9(8) . . ?
F51B B47B F48B 106.7(8) . . ?
F51B B47B F49B 109.0(9) . . ?
F51B B47B F50B 121.1(10) . . ?
O52A C53A C54A 119.6(17) . . ?
O52A C53A C55A 120.0(18) . . ?
C54A C53A C55A 119.9(17) . . ?
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 117.4(18) . . ?
O52B C53B C55B 119.1(16) . . ?
C55B C53B C54B 122.7(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 117.6(16) . . ?
O52C C53C C55C 119.3(15) . . ?
C55C C53C C54C 122.0(16) . . ?
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_acet160
_database_code_depnum_ccdc_archive 'CCDC 1976586'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-23
_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 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                   20.2576(3)
_cell_length_b                   11.7763(2)
_cell_length_c                   16.1018(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2296(14)
_cell_angle_gamma                90.00
_cell_volume                     3767.68(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    160(2)
_cell_measurement_theta_min      4.93
_cell_measurement_theta_max      73.68
_exptl_absorpt_coefficient_mu    4.959
_exptl_absorpt_correction_T_min  0.863
_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            orange
_exptl_crystal_density_diffrn    1.488
_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  0.0280
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_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            12185
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.54
_diffrn_reflns_theta_min         4.36
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.953
_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                5919
_reflns_number_total             7240
_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         0.624
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.071
_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     531
_refine_ls_number_reflns         7240
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0655
_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     
'calc w=1/[σ²(Fo²)+(0.0916P)²+4.3310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1806
_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 0.5, 0.2 and 0.3 which share 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 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
 1.39311 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.39311 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.274949 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.274949 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.39311 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.39311 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.274949 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.274949 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)=FVAR(1)
 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(0.5) F44A(0.5)
 F45A(0.5) F46A(0.5) F43B(0.2) F44B(0.2) F45B(0.2) F46B(0.2) F43C(0.3)
 F44C(0.3) F45C(0.3) F46C(0.3) 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 0.22450(3) 0.60531(5) 0.05914(3) 0.03529(17) Uani 1 1 d . B .
N2 N 0.12031(15) 0.6272(3) 0.03405(18) 0.0351(6) Uani 1 1 d . . .
C3 C 0.09154(18) 0.7033(3) -0.0233(2) 0.0343(7) Uani 1 1 d . . .
C4 C 0.02513(19) 0.7351(3) -0.0336(2) 0.0374(8) Uani 1 1 d . . .
H4 H 0.0065 0.7889 -0.0746 0.045 Uiso 1 1 calc R . .
C5 C -0.01360(19) 0.6843(3) 0.0191(2) 0.0395(8) Uani 1 1 d . . .
C6 C 0.0159(2) 0.6037(3) 0.0795(3) 0.0418(8) Uani 1 1 d . . .
H6 H -0.0091 0.5679 0.1154 0.050 Uiso 1 1 calc R . .
C7 C 0.08218(19) 0.5797(3) 0.0839(2) 0.0372(8) Uani 1 1 d . . .
N8 N 0.13698(16) 0.7489(3) -0.06926(19) 0.0411(7) Uani 1 1 d . . .
N9 N 0.20363(19) 0.7200(4) -0.0451(2) 0.0559(10) Uani 1 1 d . . .
C10 C 0.2345(3) 0.7772(5) -0.0968(4) 0.084(2) Uani 1 1 d . . .
H10 H 0.2812 0.7755 -0.0951 0.101 Uiso 1 1 calc R . .
C11 C 0.1883(3) 0.8412(6) -0.1549(4) 0.083(2) Uani 1 1 d . . .
H11 H 0.1981 0.8882 -0.1981 0.100 Uiso 1 1 calc R . .
C12 C 0.1269(3) 0.8216(4) -0.1363(3) 0.0549(11) Uani 1 1 d . . .
H12 H 0.0856 0.8521 -0.1641 0.066 Uiso 1 1 calc R . .
N13 N 0.11856(18) 0.5015(3) 0.1420(2) 0.0433(7) Uani 1 1 d . . .
N14 N 0.18631(19) 0.4926(3) 0.1454(2) 0.0508(9) Uani 1 1 d . . .
C15 C 0.2046(3) 0.4089(5) 0.2010(3) 0.0694(15) Uani 1 1 d . . .
H15 H 0.2490 0.3824 0.2171 0.083 Uiso 1 1 calc R . .
C16 C 0.1506(3) 0.3651(5) 0.2325(3) 0.0726(16) Uani 1 1 d . . .
H16 H 0.1515 0.3060 0.2720 0.087 Uiso 1 1 calc R . .
C17 C 0.0959(3) 0.4262(4) 0.1940(3) 0.0564(11) Uani 1 1 d . . .
H17 H 0.0514 0.4178 0.2019 0.068 Uiso 1 1 calc R . .
S18 S -0.09934(5) 0.70979(9) 0.01504(8) 0.0511(3) Uani 1 1 d . . .
C19 C -0.11636(19) 0.8463(4) -0.0386(3) 0.0439(9) Uani 1 1 d . . .
H19 H -0.0983 0.8457 -0.0914 0.053 Uiso 1 1 calc R . .
C20 C -0.0846(2) 0.9409(4) 0.0170(3) 0.0573(11) Uani 1 1 d . . .
H20A H -0.0929 1.0123 -0.0133 0.086 Uiso 1 1 calc R . .
H20B H -0.0365 0.9281 0.0327 0.086 Uiso 1 1 calc R . .
H20C H -0.1038 0.9438 0.0676 0.086 Uiso 1 1 calc R . .
C21 C -0.1929(2) 0.8558(5) -0.0602(4) 0.0691(14) Uani 1 1 d . . .
H21A H -0.2105 0.8569 -0.0084 0.104 Uiso 1 1 calc R . .
H21B H -0.2113 0.7911 -0.0943 0.104 Uiso 1 1 calc R . .
H21C H -0.2055 0.9253 -0.0916 0.104 Uiso 1 1 calc R . .
N22 N 0.32685(14) 0.5953(3) 0.10754(18) 0.0337(6) Uani 1 1 d . B .
C23 C 0.36576(17) 0.5191(3) 0.0784(2) 0.0363(7) Uani 1 1 d . . .
C24 C 0.43296(18) 0.5085(4) 0.1078(2) 0.0410(8) Uani 1 1 d . B .
H24 H 0.4586 0.4543 0.0852 0.049 Uiso 1 1 calc R . .
C25 C 0.46258(18) 0.5817(4) 0.1734(3) 0.0449(9) Uani 1 1 d D . .
C26 C 0.42325(19) 0.6623(4) 0.2042(2) 0.0430(9) Uani 1 1 d . B .
H26 H 0.4420 0.7123 0.2481 0.052 Uiso 1 1 calc R . .
C27 C 0.35612(17) 0.6661(3) 0.1682(2) 0.0347(7) Uani 1 1 d . . .
N28 N 0.32850(16) 0.4526(3) 0.0126(2) 0.0439(8) Uani 1 1 d . . .
N29 N 0.26176(16) 0.4761(3) -0.0136(2) 0.0462(8) Uani 1 1 d . . .
C30 C 0.2417(3) 0.4082(5) -0.0798(3) 0.0645(14) Uani 1 1 d . . .
H30 H 0.1975 0.4056 -0.1113 0.077 Uiso 1 1 calc R . .
C31 C 0.2937(3) 0.3423(6) -0.0962(4) 0.0799(18) Uani 1 1 d . . .
H31 H 0.2917 0.2878 -0.1392 0.096 Uiso 1 1 calc R . .
C32 C 0.3492(3) 0.3723(5) -0.0367(4) 0.0695(15) Uani 1 1 d . . .
H32 H 0.3930 0.3429 -0.0312 0.083 Uiso 1 1 calc R . .
N33 N 0.31024(16) 0.7446(3) 0.19078(19) 0.0391(7) Uani 1 1 d . B .
N34 N 0.24485(15) 0.7395(3) 0.14935(19) 0.0383(7) Uani 1 1 d . . .
C35 C 0.2145(2) 0.8269(4) 0.1785(3) 0.0508(10) Uani 1 1 d . B .
H35 H 0.1687 0.8449 0.1613 0.061 Uiso 1 1 calc R . .
C36 C 0.2595(3) 0.8876(4) 0.2376(3) 0.0655(14) Uani 1 1 d . . .
H36 H 0.2501 0.9525 0.2673 0.079 Uiso 1 1 calc R B .
C37 C 0.3204(3) 0.8346(4) 0.2443(3) 0.0551(11) Uani 1 1 d . B .
H37 H 0.3612 0.8562 0.2792 0.066 Uiso 1 1 calc R . .
S38A S 0.54940(8) 0.5762(2) 0.20568(13) 0.0485(4) Uani 0.67 1 d PD A .
C39A C 0.5716(6) 0.7107(10) 0.2633(8) 0.050(3) Uiso 0.34 1 d PD A 1
H39A H 0.5414 0.7221 0.3042 0.060 Uiso 0.34 1 calc PR A 1
C40A C 0.5665(6) 0.8116(10) 0.2055(8) 0.051(3) Uiso 0.34 1 d PD A 1
H40A H 0.5207 0.8188 0.1743 0.076 Uiso 0.34 1 calc PR A 1
H40B H 0.5967 0.8015 0.1661 0.076 Uiso 0.34 1 calc PR A 1
H40C H 0.5790 0.8797 0.2388 0.076 Uiso 0.34 1 calc PR A 1
C41A C 0.6437(6) 0.6953(11) 0.3118(7) 0.045(3) Uiso 0.34 1 d PD A 1
H41A H 0.6460 0.6296 0.3485 0.068 Uiso 0.34 1 calc PR A 1
H41B H 0.6575 0.7624 0.3456 0.068 Uiso 0.34 1 calc PR A 1
H41C H 0.6734 0.6841 0.2719 0.068 Uiso 0.34 1 calc PR A 1
C39B C 0.5675(8) 0.6412(19) 0.3099(9) 0.073(8) Uiso 0.33 1 d PD A 2
H39B H 0.5502 0.7199 0.3084 0.088 Uiso 0.33 1 calc PR A 2
C40B C 0.6440(6) 0.6382(13) 0.3373(9) 0.053(3) Uiso 0.33 1 d PD A 2
H40D H 0.6642 0.6834 0.2985 0.080 Uiso 0.33 1 calc PR A 2
H40E H 0.6596 0.5604 0.3368 0.080 Uiso 0.33 1 calc PR A 2
H40F H 0.6567 0.6690 0.3941 0.080 Uiso 0.33 1 calc PR A 2
C41B C 0.5406(7) 0.5658(13) 0.3806(9) 0.062(4) Uiso 0.33 1 d PD A 2
H41D H 0.4918 0.5636 0.3677 0.093 Uiso 0.33 1 calc PR A 2
H41E H 0.5557 0.5993 0.4360 0.093 Uiso 0.33 1 calc PR A 2
H41F H 0.5581 0.4891 0.3803 0.093 Uiso 0.33 1 calc PR A 2
S38C S 0.5479(2) 0.5356(4) 0.2201(3) 0.0443(12) Uiso 0.33 1 d PD B 3
C39C C 0.5684(7) 0.6179(16) 0.3184(9) 0.053(5) Uiso 0.33 1 d PD B 3
H39C H 0.5314 0.6214 0.3505 0.063 Uiso 0.33 1 calc PR B 3
C40C C 0.5876(17) 0.736(2) 0.285(2) 0.143(12) Uiso 0.33 1 d PD B 3
H40G H 0.5476 0.7720 0.2532 0.215 Uiso 0.33 1 calc PR B 3
H40H H 0.6200 0.7249 0.2486 0.215 Uiso 0.33 1 calc PR B 3
H40I H 0.6071 0.7835 0.3326 0.215 Uiso 0.33 1 calc PR B 3
C41C C 0.6320(12) 0.564(2) 0.3667(17) 0.123(9) Uiso 0.33 1 d PD B 3
H41G H 0.6216 0.4894 0.3869 0.184 Uiso 0.33 1 calc PR B 3
H41H H 0.6512 0.6112 0.4145 0.184 Uiso 0.33 1 calc PR B 3
H41I H 0.6642 0.5554 0.3296 0.184 Uiso 0.33 1 calc PR B 3
B42 B 0.4359(3) 0.7690(5) 0.4521(4) 0.0697(16) Uani 1 1 d D . .
F43A F 0.5070(4) 0.7758(9) 0.4812(6) 0.112(3) Uiso 0.50 1 d PD C 1
F44A F 0.4181(5) 0.8770(7) 0.4284(6) 0.094(3) Uiso 0.50 1 d PD C 1
F45A F 0.4118(4) 0.7270(7) 0.5212(5) 0.0591(19) Uiso 0.50 1 d PD C 1
F46A F 0.4262(6) 0.6879(8) 0.3899(6) 0.111(3) Uiso 0.50 1 d PD C 1
F43B F 0.4984(5) 0.8128(10) 0.5084(7) 0.041(2) Uiso 0.20 1 d PD C 2
F44B F 0.3973(10) 0.8660(14) 0.4285(12) 0.063(6) Uiso 0.20 1 d PD C 2
F45B F 0.4065(11) 0.7048(18) 0.5066(13) 0.103(11) Uiso 0.20 1 d PD C 2
F46B F 0.4589(9) 0.7114(15) 0.3920(9) 0.083(5) Uiso 0.20 1 d PD C 2
F43C F 0.4655(5) 0.8091(9) 0.3814(6) 0.066(2) Uiso 0.30 1 d P C 3
F44C F 0.4605(11) 0.7505(18) 0.5176(13) 0.138(6) Uiso 0.30 1 d P C 3
F45C F 0.3914(5) 0.6873(8) 0.3910(6) 0.054(2) Uiso 0.30 1 d P C 3
F46C F 0.3776(6) 0.8571(9) 0.4394(7) 0.056(3) Uiso 0.30 1 d P C 3
B47A B 0.0765(5) 1.0178(10) 0.2357(7) 0.043(3) Uiso 0.50 1 d PD D 1
F48A F 0.1334(4) 1.0773(7) 0.2518(5) 0.070(2) Uiso 0.50 1 d PD D 1
F49A F 0.0266(3) 1.0976(6) 0.2141(4) 0.0601(19) Uiso 0.50 1 d PD D 1
F50A F 0.0611(4) 0.9444(6) 0.3023(4) 0.0589(18) Uiso 0.50 1 d PD D 1
F51A F 0.0732(3) 0.9452(5) 0.1651(4) 0.0551(15) Uiso 0.50 1 d PD D 1
B47B B 0.0706(5) 0.9949(10) 0.2308(7) 0.043(3) Uiso 0.50 1 d PD E 2
F48B F 0.1355(3) 1.0493(6) 0.2331(4) 0.0576(17) Uiso 0.50 1 d PD E 2
F49B F 0.0148(3) 1.0679(6) 0.2088(4) 0.063(2) Uiso 0.50 1 d PD E 2
F50B F 0.0770(3) 0.9663(6) 0.3151(4) 0.0544(17) Uiso 0.50 1 d PD E 2
F51B F 0.0650(3) 0.9066(6) 0.1757(4) 0.0593(16) Uiso 0.50 1 d PD E 2
O52A O 0.6913(11) 0.557(2) 0.6030(12) 0.108(6) Uiso 0.25 1 d PD F 1
C53A C 0.6638(11) 0.522(2) 0.5350(14) 0.083(7) Uiso 0.25 1 d PD F 1
C54A C 0.5898(11) 0.544(3) 0.5047(17) 0.099(9) Uiso 0.25 1 d PD F 1
H54A H 0.5734 0.5924 0.5452 0.149 Uiso 0.25 1 calc PR F 1
H54B H 0.5655 0.4728 0.4993 0.149 Uiso 0.25 1 calc PR F 1
H54C H 0.5828 0.5818 0.4501 0.149 Uiso 0.25 1 calc PR F 1
C55A C 0.7001(16) 0.443(3) 0.485(2) 0.142(14) Uiso 0.25 1 d PD F 1
H55A H 0.7464 0.4336 0.5142 0.213 Uiso 0.25 1 calc PR F 1
H55B H 0.6995 0.4751 0.4292 0.213 Uiso 0.25 1 calc PR F 1
H55C H 0.6778 0.3697 0.4789 0.213 Uiso 0.25 1 calc PR F 1
O52B O 0.6609(12) 0.543(3) 0.6720(16) 0.100(9) Uiso 0.15 1 d PD G 2
C53B C 0.6192(12) 0.562(3) 0.6085(14) 0.052(7) Uiso 0.15 1 d PD G 2
C54B C 0.6368(19) 0.547(4) 0.5216(17) 0.084(12) Uiso 0.15 1 d PD G 2
H54D H 0.6850 0.5375 0.5276 0.126 Uiso 0.15 1 calc PR G 2
H54E H 0.6228 0.6144 0.4876 0.126 Uiso 0.15 1 calc PR G 2
H54F H 0.6138 0.4813 0.4940 0.126 Uiso 0.15 1 calc PR G 2
C55B C 0.5451(11) 0.560(3) 0.6126(18) 0.053(7) Uiso 0.15 1 d PD G 2
H55D H 0.5400 0.5700 0.6708 0.079 Uiso 0.15 1 calc PR G 2
H55E H 0.5257 0.4880 0.5913 0.079 Uiso 0.15 1 calc PR G 2
H55F H 0.5223 0.6213 0.5782 0.079 Uiso 0.15 1 calc PR G 2
O52C O 0.6443(8) 0.6219(14) 0.7355(9) 0.114(5) Uiso 0.35 1 d PD H 3
C53C C 0.6123(8) 0.5901(17) 0.6671(11) 0.084(5) Uiso 0.35 1 d PD H 3
C54C C 0.6467(13) 0.545(3) 0.6012(14) 0.134(10) Uiso 0.35 1 d PD H 3
H54G H 0.6949 0.5440 0.6224 0.202 Uiso 0.35 1 calc PR H 3
H54H H 0.6365 0.5920 0.5511 0.202 Uiso 0.35 1 calc PR H 3
H54I H 0.6313 0.4677 0.5869 0.202 Uiso 0.35 1 calc PR H 3
C55C C 0.5363(7) 0.5963(19) 0.6508(13) 0.093(6) Uiso 0.35 1 d PD H 3
H55G H 0.5222 0.6375 0.6965 0.140 Uiso 0.35 1 calc PR H 3
H55H H 0.5178 0.5201 0.6478 0.140 Uiso 0.35 1 calc PR H 3
H55I H 0.5201 0.6353 0.5977 0.140 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 2.086(3) . ?
Fe1 N9 2.131(3) . ?
Fe1 N14 2.170(4) . ?
Fe1 N22 2.071(3) . ?
Fe1 N29 2.146(4) . ?
Fe1 N34 2.132(3) . ?
N2 C3 1.336(4) . ?
N2 C7 1.340(5) . ?
C3 C4 1.375(5) . ?
C3 N8 1.395(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.397(6) . ?
C5 C6 1.407(5) . ?
C5 S18 1.751(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.360(5) . ?
C7 N13 1.413(5) . ?
N8 N9 1.373(5) . ?
N8 C12 1.361(5) . ?
N9 C10 1.320(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.406(8) . ?
C11 H11 0.9400 . ?
C11 C12 1.355(8) . ?
C12 H12 0.9400 . ?
N13 N14 1.367(5) . ?
N13 C17 1.359(6) . ?
N14 C15 1.334(6) . ?
C15 H15 0.9400 . ?
C15 C16 1.391(9) . ?
C16 H16 0.9400 . ?
C16 C17 1.364(7) . ?
C17 H17 0.9400 . ?
S18 C19 1.826(4) . ?
C19 H19 0.9900 . ?
C19 C20 1.493(6) . ?
C19 C21 1.525(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 1.338(5) . ?
N22 C27 1.333(5) . ?
C23 C24 1.357(5) . ?
C23 N28 1.413(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.404(5) . ?
C25 C26 1.392(6) . ?
C25 S38A 1.735(4) . ?
C25 S38C 1.829(6) . ?
C26 H26 0.9400 . ?
C26 C27 1.371(5) . ?
C27 N33 1.407(5) . ?
N28 N29 1.364(5) . ?
N28 C32 1.352(6) . ?
N29 C30 1.330(6) . ?
C30 H30 0.9400 . ?
C30 C31 1.376(9) . ?
C31 H31 0.9400 . ?
C31 C32 1.374(7) . ?
C32 H32 0.9400 . ?
N33 N34 1.364(4) . ?
N33 C37 1.357(5) . ?
N34 C35 1.331(5) . ?
C35 H35 0.9400 . ?
C35 C36 1.382(7) . ?
C36 H36 0.9400 . ?
C36 C37 1.368(7) . ?
C37 H37 0.9400 . ?
S38A C39A 1.846(12) . ?
S38A C39B 1.816(14) . ?
C39A H39A 0.9900 . ?
C39A C40A 1.500(14) . ?
C39A C41A 1.527(13) . ?
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 1.526(16) . ?
C39B C41B 1.620(17) . ?
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 1.833(12) . ?
C39C H39C 0.9900 . ?
C39C C40C 1.565(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 1.429(10) . ?
B42 F44A 1.356(10) . ?
B42 F45A 1.390(8) . ?
B42 F46A 1.371(9) . ?
B42 F43B 1.498(11) . ?
B42 F44B 1.395(13) . ?
B42 F45B 1.379(14) . ?
B42 F46B 1.338(12) . ?
B42 F43C 1.465(12) . ?
B42 F44C 1.10(2) . ?
B42 F45C 1.537(11) . ?
B42 F46C 1.556(12) . ?
B47A F48A 1.330(12) . ?
B47A F49A 1.374(11) . ?
B47A F50A 1.458(11) . ?
B47A F51A 1.413(12) . ?
B47B F48B 1.458(12) . ?
B47B F49B 1.408(11) . ?
B47B F50B 1.380(11) . ?
B47B F51B 1.357(12) . ?
O52A C53A 1.200(16) . ?
C53A C54A 1.506(17) . ?
C53A C55A 1.513(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 1.212(17) . ?
C53B C54B 1.520(17) . ?
C53B C55B 1.514(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 1.223(14) . ?
C53C C54C 1.479(15) . ?
C53C C55C 1.512(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 74.40(13) . . ?
N2 Fe1 N14 74.12(12) . . ?
N2 Fe1 N29 115.61(12) . . ?
N2 Fe1 N34 95.42(12) . . ?
N9 Fe1 N14 148.32(14) . . ?
N9 Fe1 N29 93.23(14) . . ?
N9 Fe1 N34 92.82(15) . . ?
N22 Fe1 N2 168.71(11) . . ?
N22 Fe1 N9 111.27(14) . . ?
N22 Fe1 N14 100.36(12) . . ?
N22 Fe1 N29 74.47(12) . . ?
N22 Fe1 N34 74.89(12) . . ?
N29 Fe1 N14 97.06(13) . . ?
N34 Fe1 N14 93.62(13) . . ?
N34 Fe1 N29 148.88(12) . . ?
C3 N2 Fe1 120.3(3) . . ?
C3 N2 C7 118.0(3) . . ?
C7 N2 Fe1 120.8(2) . . ?
N2 C3 C4 123.4(3) . . ?
N2 C3 N8 112.4(3) . . ?
C4 C3 N8 124.2(3) . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.5(3) . . ?
C5 C4 H4 121.2 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 S18 125.1(3) . . ?
C6 C5 S18 115.2(3) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.3(4) . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C6 124.1(3) . . ?
N2 C7 N13 112.4(3) . . ?
C6 C7 N13 123.5(4) . . ?
N9 N8 C3 117.9(3) . . ?
C12 N8 C3 130.5(3) . . ?
C12 N8 N9 111.6(3) . . ?
N8 N9 Fe1 114.4(2) . . ?
C10 N9 Fe1 140.8(3) . . ?
C10 N9 N8 104.8(4) . . ?
N9 C10 H10 124.5 . . ?
N9 C10 C11 110.9(5) . . ?
C11 C10 H10 124.5 . . ?
C10 C11 H11 126.8 . . ?
C12 C11 C10 106.4(4) . . ?
C12 C11 H11 126.8 . . ?
N8 C12 H12 126.9 . . ?
C11 C12 N8 106.3(4) . . ?
C11 C12 H12 126.9 . . ?
N14 N13 C7 117.8(3) . . ?
C17 N13 C7 129.6(4) . . ?
C17 N13 N14 112.5(3) . . ?
N13 N14 Fe1 114.0(2) . . ?
C15 N14 Fe1 142.6(4) . . ?
C15 N14 N13 103.2(4) . . ?
N14 C15 H15 123.7 . . ?
N14 C15 C16 112.6(5) . . ?
C16 C15 H15 123.7 . . ?
C15 C16 H16 127.3 . . ?
C17 C16 C15 105.4(4) . . ?
C17 C16 H16 127.3 . . ?
N13 C17 C16 106.4(5) . . ?
N13 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C5 S18 C19 105.24(18) . . ?
S18 C19 H19 109.4 . . ?
C20 C19 S18 110.7(3) . . ?
C20 C19 H19 109.4 . . ?
C20 C19 C21 112.5(4) . . ?
C21 C19 S18 105.2(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 121.4(2) . . ?
C27 N22 Fe1 120.7(2) . . ?
C27 N22 C23 117.9(3) . . ?
N22 C23 C24 124.0(3) . . ?
N22 C23 N28 111.7(3) . . ?
C24 C23 N28 124.3(3) . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.3(3) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 S38A 117.5(3) . . ?
C24 C25 S38C 111.0(3) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 S38A 122.4(3) . . ?
C26 C25 S38C 128.1(3) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.4(3) . . ?
C27 C26 H26 121.3 . . ?
N22 C27 C26 123.5(3) . . ?
N22 C27 N33 112.2(3) . . ?
C26 C27 N33 124.2(3) . . ?
N29 N28 C23 118.2(3) . . ?
C32 N28 C23 130.2(4) . . ?
C32 N28 N29 111.3(4) . . ?
N28 N29 Fe1 114.1(2) . . ?
C30 N29 Fe1 141.1(3) . . ?
C30 N29 N28 104.8(4) . . ?
N29 C30 H30 124.3 . . ?
N29 C30 C31 111.5(4) . . ?
C31 C30 H30 124.3 . . ?
C30 C31 H31 127.0 . . ?
C32 C31 C30 105.9(4) . . ?
C32 C31 H31 127.0 . . ?
N28 C32 C31 106.5(5) . . ?
N28 C32 H32 126.8 . . ?
C31 C32 H32 126.8 . . ?
N34 N33 C27 118.2(3) . . ?
C37 N33 C27 130.6(4) . . ?
C37 N33 N34 110.9(3) . . ?
N33 N34 Fe1 114.0(2) . . ?
C35 N34 Fe1 140.6(3) . . ?
C35 N34 N33 105.4(3) . . ?
N34 C35 H35 124.6 . . ?
N34 C35 C36 110.8(4) . . ?
C36 C35 H35 124.6 . . ?
C35 C36 H36 126.8 . . ?
C37 C36 C35 106.4(4) . . ?
C37 C36 H36 126.8 . . ?
N33 C37 C36 106.5(4) . . ?
N33 C37 H37 126.7 . . ?
C36 C37 H37 126.7 . . ?
C25 S38A C39A 104.6(4) . . ?
C25 S38A C39B 105.8(6) . . ?
S38A C39A H39A 109.2 . . ?
C40A C39A S38A 112.8(9) . . ?
C40A C39A H39A 109.2 . . ?
C40A C39A C41A 110.7(10) . . ?
C41A C39A S38A 105.6(8) . . ?
C41A C39A H39A 109.2 . . ?
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 111.4 . . ?
C40B C39B S38A 105.6(12) . . ?
C40B C39B H39B 111.4 . . ?
C40B C39B C41B 104.2(12) . . ?
C41B C39B S38A 112.5(12) . . ?
C41B C39B H39B 111.4 . . ?
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 103.6(6) . . ?
S38C C39C H39C 114.0 . . ?
C40C C39C S38C 101.7(17) . . ?
C40C C39C H39C 114.0 . . ?
C41C C39C S38C 104.3(15) . . ?
C41C C39C H39C 114.0 . . ?
C41C C39C C40C 107.9(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 . . ?
F44A B42 F43A 103.6(7) . . ?
F44A B42 F45A 116.4(7) . . ?
F44A B42 F46A 117.1(8) . . ?
F45A B42 F43A 104.2(6) . . ?
F46A B42 F43A 105.7(7) . . ?
F46A B42 F45A 108.3(7) . . ?
F46A B42 F43B 131.7(8) . . ?
F44B B42 F43B 104.3(10) . . ?
F45B B42 F43B 102.9(10) . . ?
F45B B42 F44B 109.5(12) . . ?
F46B B42 F43B 103.9(9) . . ?
F46B B42 F44B 118.3(11) . . ?
F46B B42 F45B 115.9(12) . . ?
F43C B42 F45C 89.0(6) . . ?
F43C B42 F46C 95.6(7) . . ?
F44C B42 F43C 129.3(14) . . ?
F44C B42 F45C 126.2(14) . . ?
F44C B42 F46C 116.8(13) . . ?
F45C B42 F46C 89.8(6) . . ?
F48A B47A F49A 104.8(9) . . ?
F48A B47A F50A 118.1(9) . . ?
F48A B47A F51A 112.3(9) . . ?
F49A B47A F50A 109.8(8) . . ?
F49A B47A F51A 107.1(8) . . ?
F51A B47A F50A 104.4(8) . . ?
F49B B47B F48B 114.5(9) . . ?
F50B B47B F48B 99.8(8) . . ?
F50B B47B F49B 108.3(8) . . ?
F51B B47B F48B 108.2(8) . . ?
F51B B47B F49B 110.1(8) . . ?
F51B B47B F50B 115.8(9) . . ?
O52A C53A C54A 119.4(16) . . ?
O52A C53A C55A 120.6(17) . . ?
C54A C53A C55A 119.4(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 120.5(19) . . ?
O52B C53B C55B 119.7(18) . . ?
C55B C53B C54B 116.8(16) . . ?
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 120.9(15) . . ?
O52C C53C C55C 119.1(14) . . ?
C54C C53C C55C 120.0(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_acet170
_database_code_depnum_ccdc_archive 'CCDC 1976587'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-23
_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 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                   20.3009(3)
_cell_length_b                   11.7872(2)
_cell_length_c                   16.0867(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2045(14)
_cell_angle_gamma                90.00
_cell_volume                     3776.02(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4724
_cell_measurement_temperature    170(2)
_cell_measurement_theta_min      4.41
_cell_measurement_theta_max      73.46
_exptl_absorpt_coefficient_mu    4.948
_exptl_absorpt_correction_T_min  0.880
_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    1.484
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_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            12204
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.60
_diffrn_reflns_theta_min         4.44
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.966
_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                5982
_reflns_number_total             7247
_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         0.679
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7247
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.086
_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)+(0.0851P)²+4.6545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1744
_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, 0.4 and 0.2 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
 1.39875 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.39875 with sigma of 0.02
 B42-F43C = B42-F44C = B42-F45C = B42-F46C
 1.39875 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.284159 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.284159 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.284159 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.39875 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.39875 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.284159 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.284159 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(0.4) F44B(0.4) F45B(0.4) F46B(0.4) F43C(0.2)
 F44C(0.2) F45C(0.2) F46C(0.2) 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 0.22409(2) 0.60366(5) 0.05780(3) 0.03331(17) Uani 1 1 d . B .
N2 N 0.11922(14) 0.6265(3) 0.03372(18) 0.0330(6) Uani 1 1 d . . .
C3 C 0.09035(17) 0.7023(3) -0.0233(2) 0.0324(7) Uani 1 1 d . . .
C4 C 0.02371(17) 0.7345(3) -0.0335(2) 0.0352(7) Uani 1 1 d . . .
H4 H 0.0049 0.7879 -0.0747 0.042 Uiso 1 1 calc R . .
C5 C -0.01438(17) 0.6843(3) 0.0200(2) 0.0362(7) Uani 1 1 d . . .
C6 C 0.01516(19) 0.6040(3) 0.0802(2) 0.0394(8) Uani 1 1 d . . .
H6 H -0.0096 0.5685 0.1166 0.047 Uiso 1 1 calc R . .
C7 C 0.08122(18) 0.5797(3) 0.0838(2) 0.0339(7) Uani 1 1 d . . .
N8 N 0.13509(15) 0.7479(3) -0.07075(18) 0.0362(7) Uani 1 1 d . . .
N9 N 0.20128(17) 0.7182(3) -0.0480(2) 0.0479(9) Uani 1 1 d . . .
C10 C 0.2313(3) 0.7750(5) -0.1008(3) 0.0688(16) Uani 1 1 d . . .
H10 H 0.2777 0.7726 -0.1002 0.083 Uiso 1 1 calc R . .
C11 C 0.1852(3) 0.8394(5) -0.1579(3) 0.0659(14) Uani 1 1 d . . .
H11 H 0.1946 0.8862 -0.2015 0.079 Uiso 1 1 calc R . .
C12 C 0.1246(2) 0.8206(4) -0.1377(2) 0.0466(10) Uani 1 1 d . . .
H12 H 0.0833 0.8516 -0.1646 0.056 Uiso 1 1 calc R . .
N13 N 0.11721(16) 0.5006(3) 0.1418(2) 0.0389(7) Uani 1 1 d . . .
N14 N 0.18474(17) 0.4905(3) 0.1452(2) 0.0436(8) Uani 1 1 d . . .
C15 C 0.2031(3) 0.4071(4) 0.2003(3) 0.0596(12) Uani 1 1 d . . .
H15 H 0.2473 0.3800 0.2158 0.072 Uiso 1 1 calc R . .
C16 C 0.1492(3) 0.3644(5) 0.2323(3) 0.0633(13) Uani 1 1 d . . .
H16 H 0.1501 0.3058 0.2722 0.076 Uiso 1 1 calc R . .
C17 C 0.0948(2) 0.4255(4) 0.1938(3) 0.0505(10) Uani 1 1 d . . .
H17 H 0.0504 0.4171 0.2017 0.061 Uiso 1 1 calc R . .
S18 S -0.09975(4) 0.71032(9) 0.01669(7) 0.0477(3) Uani 1 1 d . . .
C19 C -0.11685(18) 0.8458(4) -0.0378(3) 0.0429(9) Uani 1 1 d . . .
H19 H -0.0992 0.8443 -0.0910 0.052 Uiso 1 1 calc R . .
C20 C -0.0851(3) 0.9413(4) 0.0168(3) 0.0588(11) Uani 1 1 d . . .
H20A H -0.0933 1.0120 -0.0144 0.088 Uiso 1 1 calc R . .
H20B H -0.0371 0.9284 0.0328 0.088 Uiso 1 1 calc R . .
H20C H -0.1044 0.9455 0.0673 0.088 Uiso 1 1 calc R . .
C21 C -0.1931(2) 0.8560(5) -0.0586(4) 0.0702(15) Uani 1 1 d . . .
H21A H -0.2102 0.8609 -0.0064 0.105 Uiso 1 1 calc R . .
H21B H -0.2120 0.7899 -0.0904 0.105 Uiso 1 1 calc R . .
H21C H -0.2057 0.9238 -0.0921 0.105 Uiso 1 1 calc R . .
N22 N 0.32738(14) 0.5937(3) 0.10736(18) 0.0329(6) Uani 1 1 d . B .
C23 C 0.36599(17) 0.5174(3) 0.0787(2) 0.0347(7) Uani 1 1 d . . .
C24 C 0.43362(18) 0.5072(4) 0.1086(2) 0.0413(8) Uani 1 1 d . B .
H24 H 0.4594 0.4531 0.0863 0.050 Uiso 1 1 calc R . .
C25 C 0.46266(17) 0.5805(4) 0.1736(2) 0.0439(9) Uani 1 1 d D . .
C26 C 0.42343(19) 0.6611(4) 0.2043(2) 0.0431(9) Uani 1 1 d . B .
H26 H 0.4420 0.7110 0.2482 0.052 Uiso 1 1 calc R . .
C27 C 0.35639(17) 0.6649(3) 0.1680(2) 0.0327(7) Uani 1 1 d . . .
N28 N 0.32947(15) 0.4510(3) 0.0126(2) 0.0393(7) Uani 1 1 d . . .
N29 N 0.26280(15) 0.4739(3) -0.01453(19) 0.0400(7) Uani 1 1 d . . .
C30 C 0.2434(2) 0.4068(4) -0.0806(3) 0.0519(11) Uani 1 1 d . . .
H30 H 0.1996 0.4048 -0.1130 0.062 Uiso 1 1 calc R . .
C31 C 0.2957(2) 0.3398(5) -0.0962(3) 0.0666(14) Uani 1 1 d . . .
H31 H 0.2941 0.2848 -0.1389 0.080 Uiso 1 1 calc R . .
C32 C 0.3507(2) 0.3707(4) -0.0360(3) 0.0594(12) Uani 1 1 d . . .
H32 H 0.3945 0.3415 -0.0299 0.071 Uiso 1 1 calc R . .
N33 N 0.31080(16) 0.7443(3) 0.19008(19) 0.0381(7) Uani 1 1 d . B .
N34 N 0.24554(15) 0.7395(3) 0.14878(19) 0.0367(7) Uani 1 1 d . . .
C35 C 0.2161(2) 0.8275(4) 0.1776(3) 0.0487(10) Uani 1 1 d . B .
H35 H 0.1705 0.8461 0.1604 0.058 Uiso 1 1 calc R . .
C36 C 0.2614(3) 0.8887(4) 0.2366(3) 0.0623(13) Uani 1 1 d . . .
H36 H 0.2525 0.9541 0.2659 0.075 Uiso 1 1 calc R B .
C37 C 0.3215(2) 0.8346(4) 0.2433(3) 0.0528(10) Uani 1 1 d . B .
H37 H 0.3625 0.8556 0.2780 0.063 Uiso 1 1 calc R . .
S38A S 0.54961(7) 0.5753(2) 0.20628(13) 0.0475(4) Uani 0.67 1 d PD A .
C39A C 0.5711(6) 0.7080(10) 0.2646(8) 0.052(3) Uiso 0.34 1 d PD A 1
H39A H 0.5409 0.7189 0.3055 0.062 Uiso 0.34 1 calc PR A 1
C40A C 0.5669(6) 0.8108(10) 0.2067(7) 0.047(3) Uiso 0.34 1 d PD A 1
H40A H 0.5213 0.8190 0.1752 0.071 Uiso 0.34 1 calc PR A 1
H40B H 0.5972 0.8007 0.1676 0.071 Uiso 0.34 1 calc PR A 1
H40C H 0.5795 0.8783 0.2406 0.071 Uiso 0.34 1 calc PR A 1
C41A C 0.6433(6) 0.6952(11) 0.3126(7) 0.045(3) Uiso 0.34 1 d PD A 1
H41A H 0.6465 0.6298 0.3497 0.067 Uiso 0.34 1 calc PR A 1
H41B H 0.6565 0.7628 0.3461 0.067 Uiso 0.34 1 calc PR A 1
H41C H 0.6728 0.6848 0.2725 0.067 Uiso 0.34 1 calc PR A 1
C39B C 0.5677(8) 0.6415(18) 0.3099(9) 0.068(7) Uiso 0.33 1 d PD A 2
H39B H 0.5501 0.7200 0.3080 0.081 Uiso 0.33 1 calc PR A 2
C40B C 0.6438(6) 0.6394(13) 0.3371(9) 0.050(3) Uiso 0.33 1 d PD A 2
H40D H 0.6638 0.6846 0.2981 0.075 Uiso 0.33 1 calc PR A 2
H40E H 0.6596 0.5617 0.3368 0.075 Uiso 0.33 1 calc PR A 2
H40F H 0.6565 0.6704 0.3938 0.075 Uiso 0.33 1 calc PR A 2
C41B C 0.5412(7) 0.5661(13) 0.3811(9) 0.058(3) Uiso 0.33 1 d PD A 2
H41D H 0.4925 0.5637 0.3685 0.086 Uiso 0.33 1 calc PR A 2
H41E H 0.5564 0.5998 0.4365 0.086 Uiso 0.33 1 calc PR A 2
H41F H 0.5588 0.4896 0.3808 0.086 Uiso 0.33 1 calc PR A 2
S38C S 0.5475(2) 0.5345(4) 0.2210(3) 0.0438(12) Uiso 0.33 1 d PD B 3
C39C C 0.5681(7) 0.6158(15) 0.3192(9) 0.050(5) Uiso 0.33 1 d PD B 3
H39C H 0.5317 0.6186 0.3522 0.061 Uiso 0.33 1 calc PR B 3
C40C C 0.5840(16) 0.733(2) 0.281(2) 0.133(12) Uiso 0.33 1 d PD B 3
H40G H 0.5428 0.7665 0.2497 0.200 Uiso 0.33 1 calc PR B 3
H40H H 0.6153 0.7222 0.2431 0.200 Uiso 0.33 1 calc PR B 3
H40I H 0.6038 0.7842 0.3265 0.200 Uiso 0.33 1 calc PR B 3
C41C C 0.6337(13) 0.569(2) 0.3674(18) 0.136(10) Uiso 0.33 1 d PD B 3
H41G H 0.6262 0.4943 0.3893 0.204 Uiso 0.33 1 calc PR B 3
H41H H 0.6515 0.6191 0.4142 0.204 Uiso 0.33 1 calc PR B 3
H41I H 0.6656 0.5631 0.3298 0.204 Uiso 0.33 1 calc PR B 3
B42 B 0.4333(3) 0.7698(5) 0.4504(4) 0.0698(17) Uani 1 1 d D . .
F43A F 0.5042(5) 0.7608(11) 0.4668(8) 0.120(4) Uiso 0.40 1 d PD C 1
F44A F 0.4207(5) 0.8777(7) 0.4275(6) 0.082(3) Uiso 0.40 1 d PD C 1
F45A F 0.4140(6) 0.7285(9) 0.5231(6) 0.067(3) Uiso 0.40 1 d PD C 1
F46A F 0.4002(4) 0.6905(7) 0.3878(5) 0.066(2) Uiso 0.40 1 d PD C 1
F43B F 0.4969(4) 0.8065(7) 0.5039(5) 0.0697(19) Uiso 0.40 1 d PD C 2
F44B F 0.3899(5) 0.8679(8) 0.4310(6) 0.067(3) Uiso 0.40 1 d PD C 2
F45B F 0.4023(7) 0.7143(13) 0.5112(8) 0.115(7) Uiso 0.40 1 d PD C 2
F46B F 0.4447(5) 0.6999(8) 0.3912(6) 0.093(3) Uiso 0.40 1 d PD C 2
F43C F 0.4658(5) 0.8090(9) 0.3826(6) 0.039(2) Uiso 0.20 1 d PD C 3
F44C F 0.4688(9) 0.7506(17) 0.5214(9) 0.095(5) Uiso 0.20 1 d PD C 3
F45C F 0.3997(14) 0.6661(16) 0.4111(17) 0.19(2) Uiso 0.20 1 d PD C 3
F46C F 0.3760(6) 0.8445(13) 0.4446(9) 0.054(4) Uiso 0.20 1 d PD C 3
B47A B 0.0771(5) 1.0180(9) 0.2353(6) 0.035(3) Uiso 0.50 1 d PD D 1
F48A F 0.1352(3) 1.0748(6) 0.2501(5) 0.064(2) Uiso 0.50 1 d PD D 1
F49A F 0.0276(3) 1.0985(6) 0.2152(4) 0.0591(19) Uiso 0.50 1 d PD D 1
F50A F 0.0627(3) 0.9438(5) 0.3016(4) 0.0542(17) Uiso 0.50 1 d PD D 1
F51A F 0.0734(3) 0.9442(5) 0.1643(4) 0.0547(15) Uiso 0.50 1 d PD D 1
B47B B 0.0714(5) 0.9923(10) 0.2303(7) 0.044(3) Uiso 0.50 1 d PD E 2
F48B F 0.1364(3) 1.0464(6) 0.2324(4) 0.0573(18) Uiso 0.50 1 d PD E 2
F49B F 0.0173(3) 1.0674(6) 0.2074(4) 0.062(2) Uiso 0.50 1 d PD E 2
F50B F 0.0777(3) 0.9682(5) 0.3159(4) 0.0538(16) Uiso 0.50 1 d PD E 2
F51B F 0.0657(3) 0.9052(6) 0.1760(4) 0.0588(16) Uiso 0.50 1 d PD E 2
O52A O 0.6917(11) 0.555(2) 0.6062(13) 0.111(7) Uiso 0.25 1 d PD F 1
C53A C 0.6626(11) 0.522(3) 0.5382(14) 0.078(7) Uiso 0.25 1 d PD F 1
C54A C 0.5892(10) 0.547(3) 0.5094(17) 0.099(9) Uiso 0.25 1 d PD F 1
H54A H 0.5740 0.5957 0.5508 0.148 Uiso 0.25 1 calc PR F 1
H54B H 0.5639 0.4771 0.5037 0.148 Uiso 0.25 1 calc PR F 1
H54C H 0.5822 0.5860 0.4551 0.148 Uiso 0.25 1 calc PR F 1
C55A C 0.6972(15) 0.444(3) 0.4851(19) 0.130(13) Uiso 0.25 1 d PD F 1
H55A H 0.7435 0.4334 0.5130 0.195 Uiso 0.25 1 calc PR F 1
H55B H 0.6957 0.4783 0.4298 0.195 Uiso 0.25 1 calc PR F 1
H55C H 0.6744 0.3716 0.4784 0.195 Uiso 0.25 1 calc PR F 1
O52B O 0.6610(13) 0.540(3) 0.6806(16) 0.098(9) Uiso 0.15 1 d PD G 2
C53B C 0.6215(11) 0.557(2) 0.6141(13) 0.040(5) Uiso 0.15 1 d PD G 2
C54B C 0.645(2) 0.546(8) 0.5310(19) 0.14(3) Uiso 0.15 1 d PD G 2
H54D H 0.6938 0.5370 0.5422 0.215 Uiso 0.15 1 calc PR G 2
H54E H 0.6335 0.6147 0.4977 0.215 Uiso 0.15 1 calc PR G 2
H54F H 0.6244 0.4813 0.4999 0.215 Uiso 0.15 1 calc PR G 2
C55B C 0.5476(11) 0.563(3) 0.6126(19) 0.055(7) Uiso 0.15 1 d PD G 2
H55D H 0.5400 0.5728 0.6699 0.083 Uiso 0.15 1 calc PR G 2
H55E H 0.5262 0.4937 0.5887 0.083 Uiso 0.15 1 calc PR G 2
H55F H 0.5287 0.6271 0.5781 0.083 Uiso 0.15 1 calc PR G 2
O52C O 0.6435(8) 0.6203(14) 0.7356(9) 0.112(5) Uiso 0.35 1 d PD H 3
C53C C 0.6138(8) 0.5881(15) 0.6660(10) 0.077(4) Uiso 0.35 1 d PD H 3
C54C C 0.6513(13) 0.537(3) 0.6055(15) 0.135(11) Uiso 0.35 1 d PD H 3
H54G H 0.6990 0.5383 0.6296 0.203 Uiso 0.35 1 calc PR H 3
H54H H 0.6428 0.5799 0.5531 0.203 Uiso 0.35 1 calc PR H 3
H54I H 0.6368 0.4591 0.5942 0.203 Uiso 0.35 1 calc PR H 3
C55C C 0.5383(8) 0.595(2) 0.6479(14) 0.099(6) Uiso 0.35 1 d PD H 3
H55G H 0.5235 0.6358 0.6932 0.148 Uiso 0.35 1 calc PR H 3
H55H H 0.5197 0.5186 0.6442 0.148 Uiso 0.35 1 calc PR H 3
H55I H 0.5231 0.6339 0.5947 0.148 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 2.106(3) . ?
Fe1 N9 2.152(3) . ?
Fe1 N14 2.198(4) . ?
Fe1 N22 2.097(3) . ?
Fe1 N29 2.160(3) . ?
Fe1 N34 2.156(3) . ?
N2 C3 1.332(4) . ?
N2 C7 1.338(5) . ?
C3 C4 1.384(5) . ?
C3 N8 1.402(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.396(5) . ?
C5 C6 1.403(5) . ?
C5 S18 1.751(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.362(5) . ?
C7 N13 1.417(4) . ?
N8 N9 1.368(4) . ?
N8 C12 1.360(5) . ?
N9 C10 1.319(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.400(7) . ?
C11 H11 0.9400 . ?
C11 C12 1.350(7) . ?
C12 H12 0.9400 . ?
N13 N14 1.367(5) . ?
N13 C17 1.356(5) . ?
N14 C15 1.327(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.392(8) . ?
C16 H16 0.9400 . ?
C16 C17 1.362(6) . ?
C17 H17 0.9400 . ?
S18 C19 1.822(4) . ?
C19 H19 0.9900 . ?
C19 C20 1.495(6) . ?
C19 C21 1.523(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 1.333(5) . ?
N22 C27 1.334(5) . ?
C23 C24 1.369(5) . ?
C23 N28 1.409(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.396(6) . ?
C25 C26 1.390(6) . ?
C25 S38A 1.742(4) . ?
C25 S38C 1.825(6) . ?
C26 H26 0.9400 . ?
C26 C27 1.373(5) . ?
C27 N33 1.410(5) . ?
N28 N29 1.366(4) . ?
N28 C32 1.351(5) . ?
N29 C30 1.322(5) . ?
C30 H30 0.9400 . ?
C30 C31 1.385(7) . ?
C31 H31 0.9400 . ?
C31 C32 1.377(7) . ?
C32 H32 0.9400 . ?
N33 N34 1.363(4) . ?
N33 C37 1.357(5) . ?
N34 C35 1.325(5) . ?
C35 H35 0.9400 . ?
C35 C36 1.388(7) . ?
C36 H36 0.9400 . ?
C36 C37 1.363(7) . ?
C37 H37 0.9400 . ?
S38A C39A 1.832(12) . ?
S38A C39B 1.813(14) . ?
C39A H39A 0.9900 . ?
C39A C40A 1.521(14) . ?
C39A C41A 1.526(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 1.521(15) . ?
C39B C41B 1.622(17) . ?
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 1.826(12) . ?
C39C H39C 0.9900 . ?
C39C C40C 1.576(18) . ?
C39C C41C 1.510(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 1.417(11) . ?
B42 F44A 1.335(10) . ?
B42 F45A 1.391(10) . ?
B42 F46A 1.441(9) . ?
B42 F43B 1.472(9) . ?
B42 F44B 1.450(10) . ?
B42 F45B 1.420(12) . ?
B42 F46B 1.314(9) . ?
B42 F43C 1.456(10) . ?
B42 F44C 1.247(13) . ?
B42 F45C 1.480(14) . ?
B42 F46C 1.448(12) . ?
B47A F48A 1.337(11) . ?
B47A F49A 1.374(10) . ?
B47A F50A 1.452(10) . ?
B47A F51A 1.426(11) . ?
B47B F48B 1.460(12) . ?
B47B F49B 1.404(11) . ?
B47B F50B 1.387(11) . ?
B47B F51B 1.338(12) . ?
O52A C53A 1.202(16) . ?
C53A C54A 1.503(17) . ?
C53A C55A 1.514(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 1.223(17) . ?
C53B C54B 1.513(18) . ?
C53B C55B 1.497(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 1.225(14) . ?
C53C C54C 1.476(15) . ?
C53C C55C 1.505(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 73.73(12) . . ?
N2 Fe1 N14 73.45(12) . . ?
N2 Fe1 N29 116.88(11) . . ?
N2 Fe1 N34 95.37(11) . . ?
N9 Fe1 N14 146.93(12) . . ?
N9 Fe1 N29 93.62(13) . . ?
N9 Fe1 N34 93.16(14) . . ?
N22 Fe1 N2 167.87(11) . . ?
N22 Fe1 N9 112.42(13) . . ?
N22 Fe1 N14 100.59(12) . . ?
N22 Fe1 N29 73.95(11) . . ?
N22 Fe1 N34 74.23(11) . . ?
N29 Fe1 N14 97.47(13) . . ?
N34 Fe1 N14 93.85(12) . . ?
N34 Fe1 N29 147.66(11) . . ?
C3 N2 Fe1 120.4(2) . . ?
C3 N2 C7 117.6(3) . . ?
C7 N2 Fe1 121.1(2) . . ?
N2 C3 C4 123.7(3) . . ?
N2 C3 N8 112.8(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 119.9(3) . . ?
C4 C5 S18 124.8(3) . . ?
C6 C5 S18 115.3(3) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.2(4) . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C6 124.5(3) . . ?
N2 C7 N13 112.6(3) . . ?
C6 C7 N13 122.9(3) . . ?
N9 N8 C3 117.6(3) . . ?
C12 N8 C3 130.9(3) . . ?
C12 N8 N9 111.5(3) . . ?
N8 N9 Fe1 114.9(2) . . ?
C10 N9 Fe1 140.6(3) . . ?
C10 N9 N8 104.5(3) . . ?
N9 C10 H10 124.3 . . ?
N9 C10 C11 111.3(4) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 106.1(4) . . ?
C12 C11 H11 127.0 . . ?
N8 C12 H12 126.7 . . ?
C11 C12 N8 106.5(4) . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 117.9(3) . . ?
C17 N13 C7 130.1(3) . . ?
C17 N13 N14 111.9(3) . . ?
N13 N14 Fe1 114.1(2) . . ?
C15 N14 Fe1 141.9(3) . . ?
C15 N14 N13 103.9(4) . . ?
N14 C15 H15 123.9 . . ?
N14 C15 C16 112.1(4) . . ?
C16 C15 H15 123.9 . . ?
C15 C16 H16 127.3 . . ?
C17 C16 C15 105.5(4) . . ?
C17 C16 H16 127.3 . . ?
N13 C17 C16 106.6(4) . . ?
N13 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C5 S18 C19 105.26(18) . . ?
S18 C19 H19 109.5 . . ?
C20 C19 S18 110.9(3) . . ?
C20 C19 H19 109.5 . . ?
C20 C19 C21 111.9(4) . . ?
C21 C19 S18 105.4(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 121.2(2) . . ?
C23 N22 C27 118.2(3) . . ?
C27 N22 Fe1 120.6(2) . . ?
N22 C23 C24 123.7(3) . . ?
N22 C23 N28 112.2(3) . . ?
C24 C23 N28 124.2(3) . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.3(3) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 S38A 117.4(3) . . ?
C24 C25 S38C 110.9(3) . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 S38A 122.3(3) . . ?
C26 C25 S38C 127.9(3) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.4(4) . . ?
C27 C26 H26 121.3 . . ?
N22 C27 C26 123.4(3) . . ?
N22 C27 N33 112.6(3) . . ?
C26 C27 N33 124.0(3) . . ?
N29 N28 C23 118.4(3) . . ?
C32 N28 C23 130.2(3) . . ?
C32 N28 N29 111.1(3) . . ?
N28 N29 Fe1 114.1(2) . . ?
C30 N29 Fe1 140.7(3) . . ?
C30 N29 N28 105.1(3) . . ?
N29 C30 H30 124.2 . . ?
N29 C30 C31 111.6(4) . . ?
C31 C30 H30 124.2 . . ?
C30 C31 H31 127.3 . . ?
C32 C31 C30 105.5(4) . . ?
C32 C31 H31 127.3 . . ?
N28 C32 C31 106.7(4) . . ?
N28 C32 H32 126.7 . . ?
C31 C32 H32 126.7 . . ?
N34 N33 C27 118.3(3) . . ?
C37 N33 C27 130.3(3) . . ?
C37 N33 N34 111.2(3) . . ?
N33 N34 Fe1 114.3(2) . . ?
C35 N34 Fe1 140.7(3) . . ?
C35 N34 N33 105.0(3) . . ?
N34 C35 H35 124.4 . . ?
N34 C35 C36 111.2(4) . . ?
C36 C35 H35 124.4 . . ?
C35 C36 H36 127.0 . . ?
C37 C36 C35 106.0(4) . . ?
C37 C36 H36 127.0 . . ?
N33 C37 C36 106.6(4) . . ?
N33 C37 H37 126.7 . . ?
C36 C37 H37 126.7 . . ?
C25 S38A C39A 104.5(4) . . ?
C25 S38A C39B 106.0(5) . . ?
S38A C39A H39A 109.6 . . ?
C40A C39A S38A 112.8(9) . . ?
C40A C39A H39A 109.6 . . ?
C40A C39A C41A 108.8(10) . . ?
C41A C39A S38A 106.5(9) . . ?
C41A C39A H39A 109.6 . . ?
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 105.7(11) . . ?
C40B C39B H39B 111.5 . . ?
C40B C39B C41B 104.2(12) . . ?
C41B C39B S38A 112.2(12) . . ?
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 104.2(5) . . ?
S38C C39C H39C 114.3 . . ?
C40C C39C S38C 98.8(16) . . ?
C40C C39C H39C 114.3 . . ?
C41C C39C S38C 106.5(15) . . ?
C41C C39C H39C 114.3 . . ?
C41C C39C C40C 107.2(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 113.6(7) . . ?
F44A B42 F43A 104.8(8) . . ?
F44A B42 F45A 119.7(7) . . ?
F44A B42 F46A 112.8(7) . . ?
F45A B42 F43A 105.0(8) . . ?
F45A B42 F46A 101.1(7) . . ?
F44B B42 F43B 108.6(6) . . ?
F45B B42 F43B 100.9(8) . . ?
F45B B42 F44B 100.6(8) . . ?
F46B B42 F43B 110.4(7) . . ?
F46B B42 F44B 122.0(7) . . ?
F46B B42 F45B 112.0(9) . . ?
F43C B42 F45C 100.4(11) . . ?
F44C B42 F43C 118.5(10) . . ?
F44C B42 F45C 112.2(13) . . ?
F44C B42 F46C 118.9(10) . . ?
F46C B42 F43C 103.6(8) . . ?
F46C B42 F45C 100.2(12) . . ?
F48A B47A F49A 106.0(8) . . ?
F48A B47A F50A 117.9(8) . . ?
F48A B47A F51A 110.8(8) . . ?
F49A B47A F50A 110.3(7) . . ?
F49A B47A F51A 108.0(7) . . ?
F51A B47A F50A 103.5(8) . . ?
F49B B47B F48B 112.8(9) . . ?
F50B B47B F48B 99.1(8) . . ?
F50B B47B F49B 107.8(8) . . ?
F51B B47B F48B 108.2(8) . . ?
F51B B47B F49B 110.4(8) . . ?
F51B B47B F50B 118.1(9) . . ?
O52A C53A C54A 120.0(16) . . ?
O52A C53A C55A 120.5(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 119.4(18) . . ?
O52B C53B C55B 120.5(17) . . ?
C55B C53B C54B 118.9(16) . . ?
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 120.3(15) . . ?
O52C C53C C55C 117.6(14) . . ?
C54C C53C C55C 122.0(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_164mnlt
_database_code_depnum_ccdc_archive 'CCDC 1976585'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_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)
diperchlorate nitromethane solvate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(Cl O4), C H3 N O2'
_chemical_formula_sum            'C29 H33 Cl2 Fe N11 O10 S2'
_chemical_formula_weight         886.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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'
S S 0.1246 0.1234 '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                   20.1685(10)
_cell_length_b                   11.8375(3)
_cell_length_c                   15.9452(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.427(4)
_cell_angle_gamma                90.00
_cell_volume                     3717.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3281
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      3.17
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31c (release 07-02-2014 CrysAlis171 .NET)
(compiled Feb  7 2014,14:07:06)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.132
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.1489
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28052
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         3.10
_diffrn_ambient_temperature      10(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 0.922
_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                7732
_reflns_number_total             13053
_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         1.139
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         13053
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.1056
_refine_ls_restrained_S_all      1.106
_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)+(0.0413P)²+12.0396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.2008
_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 nitromethane was modelled over two disorder sites with occupancies of 
 0.75 and 0.25, which share common wholly occupied C atom and one O atom. 
 The fixed restraints C---N = 1.45(2), N---O = 1.22(2), O...O = 2.09(2) and 
 C...O = 2.32(2) Å were applied to those residues. All wholly 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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 N53A-O54A = N53A-O55 = N53B-O54B = N53B-O55
 1.22 with sigma of 0.02
 O54A-O55 = O54B-O55
 2.09 with sigma of 0.02
3. Others
 Fixed Sof: H52A(0.75) H52B(0.75) H52C(0.75) H52D(0.25) H52E(0.25) H52F(0.25)
 N53A(0.75) O54A(0.75) N53B(0.25) O54B(0.25)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
4.b Me refined with riding coordinates:
 C52(H52A,H52B,H52C), C52(H52D,H52E,H52F)
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), 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 0.22376(3) 0.60891(6) 0.06929(4) 0.01473(14) Uani 1 1 d . A .
N2 N 0.12518(19) 0.6320(3) 0.0413(2) 0.0149(7) Uani 1 1 d . A .
C3 C 0.0965(2) 0.7089(4) -0.0163(3) 0.0163(9) Uani 1 1 d . . .
C4 C 0.0290(2) 0.7376(4) -0.0314(3) 0.0156(9) Uani 1 1 d . A 2
H4 H 0.0102 0.7920 -0.0738 0.019 Uiso 1 1 calc R . .
C5 C -0.0110(2) 0.6840(4) 0.0178(3) 0.0157(9) Uani 1 1 d . . .
C6 C 0.0182(2) 0.6019(4) 0.0789(3) 0.0182(9) Uani 1 1 d . A .
H6 H -0.0083 0.5631 0.1124 0.022 Uiso 1 1 calc R . .
C7 C 0.0856(2) 0.5804(3) 0.0880(3) 0.0154(9) Uani 1 1 d . . .
N8 N 0.1449(2) 0.7584(3) -0.0556(2) 0.0170(8) Uani 1 1 d . A .
N9 N 0.2122(2) 0.7302(3) -0.0229(2) 0.0193(8) Uani 1 1 d . . .
C10 C 0.2475(3) 0.7926(4) -0.0675(3) 0.0248(11) Uani 1 1 d . A .
H10 H 0.2955 0.7915 -0.0596 0.030 Uiso 1 1 calc R . .
C11 C 0.2039(3) 0.8601(4) -0.1276(3) 0.0277(12) Uani 1 1 d . . .
H11 H 0.2168 0.9124 -0.1664 0.033 Uiso 1 1 calc R A .
C12 C 0.1400(3) 0.8361(4) -0.1195(3) 0.0240(11) Uani 1 1 d . A .
H12 H 0.0993 0.8676 -0.1524 0.029 Uiso 1 1 calc R . .
N13 N 0.1238(2) 0.5039(3) 0.1469(2) 0.0198(8) Uani 1 1 d . A .
N14 N 0.1924(2) 0.4981(3) 0.1497(2) 0.0224(9) Uani 1 1 d . . .
C15 C 0.2151(3) 0.4165(4) 0.2052(3) 0.0325(14) Uani 1 1 d . A .
H15 H 0.2611 0.3928 0.2210 0.039 Uiso 1 1 calc R . .
C16 C 0.1614(3) 0.3699(4) 0.2375(3) 0.0364(15) Uani 1 1 d . . .
H16 H 0.1647 0.3102 0.2781 0.044 Uiso 1 1 calc R A .
C17 C 0.1040(3) 0.4262(4) 0.1997(3) 0.0270(12) Uani 1 1 d . A .
H17 H 0.0594 0.4140 0.2083 0.032 Uiso 1 1 calc R . .
S18 S -0.09779(6) 0.70456(10) 0.00979(7) 0.0189(2) Uani 1 1 d . A .
C19 C -0.1173(2) 0.8368(4) -0.0491(3) 0.0181(9) Uani 1 1 d . . .
H19 H -0.1002 0.8334 -0.1035 0.022 Uiso 1 1 calc R A .
C20 C -0.0852(2) 0.9364(4) 0.0046(3) 0.0207(10) Uani 1 1 d . A .
H20A H -0.0954 1.0061 -0.0289 0.031 Uiso 1 1 calc R . .
H20B H -0.0359 0.9257 0.0207 0.031 Uiso 1 1 calc R . .
H20C H -0.1036 0.9416 0.0566 0.031 Uiso 1 1 calc R . .
C21 C -0.1951(3) 0.8464(5) -0.0705(3) 0.0279(11) Uani 1 1 d . A .
H21A H -0.2118 0.8493 -0.0172 0.042 Uiso 1 1 calc R . .
H21B H -0.2147 0.7807 -0.1043 0.042 Uiso 1 1 calc R . .
H21C H -0.2086 0.9155 -0.1038 0.042 Uiso 1 1 calc R . .
N22 N 0.3212(2) 0.5845(3) 0.1136(2) 0.0178(8) Uani 1 1 d . . .
C23 C 0.3540(2) 0.5012(4) 0.0822(3) 0.0198(10) Uani 1 1 d . A .
C24 C 0.4192(2) 0.4692(4) 0.1169(3) 0.0206(10) Uani 1 1 d . . .
H24 H 0.4403 0.4087 0.0934 0.025 Uiso 1 1 calc R A .
C25 C 0.4540(2) 0.5302(4) 0.1893(3) 0.0211(10) Uani 1 1 d . A .
C26 C 0.4213(2) 0.6188(4) 0.2218(3) 0.0201(10) Uani 1 1 d . . .
H26 H 0.4437 0.6616 0.2700 0.024 Uiso 1 1 calc R A .
C27 C 0.3550(2) 0.6414(4) 0.1812(3) 0.0187(9) Uani 1 1 d . A .
N28 N 0.3112(2) 0.4522(4) 0.0090(2) 0.0238(9) Uani 1 1 d . . .
N29 N 0.2448(2) 0.4902(4) -0.0106(2) 0.0264(10) Uani 1 1 d . A .
C30 C 0.2168(3) 0.4403(5) -0.0844(3) 0.0348(14) Uani 1 1 d . . .
H30 H 0.1711 0.4503 -0.1145 0.042 Uiso 1 1 calc R A .
C31 C 0.2641(3) 0.3713(5) -0.1112(3) 0.0378(16) Uani 1 1 d . A .
H31 H 0.2564 0.3262 -0.1617 0.045 Uiso 1 1 calc R . .
C32 C 0.3244(3) 0.3804(4) -0.0506(3) 0.0322(13) Uani 1 1 d . A .
H32 H 0.3662 0.3437 -0.0512 0.039 Uiso 1 1 calc R . .
N33 N 0.3133(2) 0.7228(3) 0.2074(2) 0.0181(8) Uani 1 1 d . . .
N34 N 0.2468(2) 0.7267(3) 0.1628(2) 0.0172(8) Uani 1 1 d . A .
C35 C 0.2191(3) 0.8118(4) 0.1967(3) 0.0204(10) Uani 1 1 d . . .
H35 H 0.1734 0.8360 0.1781 0.024 Uiso 1 1 calc R A .
C36 C 0.2667(3) 0.8615(4) 0.2643(3) 0.0260(11) Uani 1 1 d . A .
H36 H 0.2593 0.9231 0.2994 0.031 Uiso 1 1 calc R . .
C37 C 0.3257(3) 0.8032(4) 0.2691(3) 0.0230(11) Uani 1 1 d . A .
H37 H 0.3676 0.8165 0.3083 0.028 Uiso 1 1 calc R . .
S38 S 0.53540(7) 0.48219(11) 0.23535(8) 0.0277(3) Uani 1 1 d . . .
C39 C 0.5717(3) 0.5904(5) 0.3135(3) 0.0309(13) Uani 1 1 d . A .
H39 H 0.5377 0.6105 0.3484 0.037 Uiso 1 1 calc R . .
C40 C 0.5891(3) 0.6959(5) 0.2681(4) 0.0361(14) Uani 1 1 d . . .
H40A H 0.6070 0.7540 0.3108 0.054 Uiso 1 1 calc R A .
H40B H 0.5482 0.7243 0.2292 0.054 Uiso 1 1 calc R . .
H40C H 0.6235 0.6774 0.2352 0.054 Uiso 1 1 calc R . .
C41 C 0.6333(3) 0.5365(5) 0.3718(4) 0.0354(14) Uani 1 1 d . . .
H41A H 0.6667 0.5163 0.3380 0.053 Uiso 1 1 calc R A .
H41B H 0.6191 0.4683 0.3982 0.053 Uiso 1 1 calc R . .
H41C H 0.6535 0.5901 0.4169 0.053 Uiso 1 1 calc R . .
Cl42 Cl 0.45310(6) 0.78421(10) 0.48799(7) 0.0232(3) Uani 1 1 d . B 1
O43 O 0.5100(2) 0.8355(3) 0.5456(2) 0.0341(9) Uani 1 1 d . B 1
O44 O 0.40174(18) 0.8674(3) 0.4555(2) 0.0273(8) Uani 1 1 d . B 1
O45 O 0.4240(2) 0.6972(3) 0.5313(2) 0.0375(10) Uani 1 1 d . B 1
O46 O 0.47704(18) 0.7360(3) 0.4164(2) 0.0257(8) Uani 1 1 d . B 1
Cl47 Cl 0.06633(6) 0.97650(10) 0.22572(7) 0.0215(2) Uani 1 1 d . . .
O48 O 0.13129(18) 1.0285(3) 0.2271(2) 0.0253(8) Uani 1 1 d . . .
O49 O 0.01301(19) 1.0577(3) 0.1972(2) 0.0315(9) Uani 1 1 d . . .
O50 O 0.06403(19) 0.9393(3) 0.3117(2) 0.0283(8) Uani 1 1 d . . .
O51 O 0.05718(17) 0.8809(3) 0.1686(2) 0.0255(8) Uani 1 1 d . . .
C52 C 0.5651(3) 0.5522(5) 0.5758(3) 0.0325(13) Uani 1 1 d . . .
H52A H 0.5396 0.6058 0.6035 0.049 Uiso 0.75 1 calc PR C 1
H52B H 0.5467 0.4761 0.5787 0.049 Uiso 0.75 1 calc PR C 1
H52C H 0.5610 0.5737 0.5155 0.049 Uiso 0.75 1 calc PR C 1
H52D H 0.5689 0.5200 0.5204 0.049 Uiso 0.25 1 calc PR C 2
H52E H 0.5464 0.6288 0.5670 0.049 Uiso 0.25 1 calc PR C 2
H52F H 0.5349 0.5050 0.6016 0.049 Uiso 0.25 1 calc PR C 2
N53A N 0.6368(7) 0.5539(7) 0.6199(7) 0.033(3) Uani 0.75 1 d PD D 1
O54A O 0.6697(3) 0.6402(4) 0.6241(4) 0.0504(18) Uani 0.75 1 d PD D 1
O55 O 0.6634(2) 0.4668(3) 0.6510(3) 0.0419(11) Uani 1 1 d D . .
N53B N 0.634(2) 0.557(2) 0.6346(18) 0.026(10) Uiso 0.25 1 d PD D 2
O54B O 0.6362(10) 0.6266(13) 0.6913(12) 0.055(5) Uiso 0.25 1 d PD D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.961(4) . ?
Fe1 N9 2.032(4) . ?
Fe1 N14 2.028(4) . ?
Fe1 N22 1.962(4) . ?
Fe1 N29 2.003(5) . ?
Fe1 N34 2.021(4) . ?
N2 C3 1.332(5) . ?
N2 C7 1.351(6) . ?
C3 C4 1.374(6) . ?
C3 N8 1.398(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(6) . ?
C5 C6 1.413(6) . ?
C5 S18 1.745(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.359(6) . ?
C7 N13 1.409(5) . ?
N8 N9 1.387(5) . ?
N8 C12 1.360(6) . ?
N9 C10 1.331(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.353(7) . ?
C12 H12 0.9500 . ?
N13 N14 1.378(6) . ?
N13 C17 1.362(6) . ?
N14 C15 1.323(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.359(8) . ?
C17 H17 0.9500 . ?
S18 C19 1.824(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.517(6) . ?
C19 C21 1.538(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 1.341(6) . ?
N22 C27 1.328(6) . ?
C23 C24 1.367(7) . ?
C23 N28 1.418(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.413(6) . ?
C25 C26 1.396(7) . ?
C25 S38 1.744(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(6) . ?
C27 N33 1.400(6) . ?
N28 N29 1.384(6) . ?
N28 C32 1.344(6) . ?
N29 C30 1.329(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(8) . ?
C32 H32 0.9500 . ?
N33 N34 1.378(5) . ?
N33 C37 1.353(6) . ?
N34 C35 1.323(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.409(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.363(7) . ?
C37 H37 0.9500 . ?
S38 C39 1.826(5) . ?
C39 H39 1.0000 . ?
C39 C40 1.522(8) . ?
C39 C41 1.523(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Cl42 O43 1.440(4) . ?
Cl42 O44 1.442(4) . ?
Cl42 O45 1.435(4) . ?
Cl42 O46 1.449(4) . ?
Cl47 O48 1.443(4) . ?
Cl47 O49 1.441(3) . ?
Cl47 O50 1.450(3) . ?
Cl47 O51 1.439(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 H52D 0.9800 . ?
C52 H52E 0.9800 . ?
C52 H52F 0.9800 . ?
C52 N53A 1.466(14) . ?
C52 N53B 1.51(4) . ?
N53A O54A 1.213(13) . ?
N53A O55 1.216(8) . ?
O55 N53B 1.214(18) . ?
N53B O54B 1.221(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 77.52(16) . . ?
N2 Fe1 N14 78.21(15) . . ?
N2 Fe1 N22 172.23(15) . . ?
N2 Fe1 N29 107.22(16) . . ?
N2 Fe1 N34 97.63(15) . . ?
N14 Fe1 N9 155.74(17) . . ?
N22 Fe1 N9 108.33(16) . . ?
N22 Fe1 N14 95.81(16) . . ?
N22 Fe1 N29 78.04(16) . . ?
N22 Fe1 N34 77.44(15) . . ?
N29 Fe1 N9 92.45(16) . . ?
N29 Fe1 N14 94.92(16) . . ?
N29 Fe1 N34 155.07(16) . . ?
N34 Fe1 N9 91.04(15) . . ?
N34 Fe1 N14 91.91(15) . . ?
C3 N2 Fe1 121.4(3) . . ?
C3 N2 C7 117.9(4) . . ?
C7 N2 Fe1 120.2(3) . . ?
N2 C3 C4 123.9(4) . . ?
N2 C3 N8 110.7(4) . . ?
C4 C3 N8 125.3(4) . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.4(4) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 S18 126.0(3) . . ?
C6 C5 S18 114.1(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(4) . . ?
C7 C6 H6 121.3 . . ?
N2 C7 C6 123.6(4) . . ?
N2 C7 N13 110.8(4) . . ?
C6 C7 N13 125.6(4) . . ?
N9 N8 C3 116.8(3) . . ?
C12 N8 C3 132.4(4) . . ?
C12 N8 N9 110.7(4) . . ?
N8 N9 Fe1 113.1(3) . . ?
C10 N9 Fe1 141.9(4) . . ?
C10 N9 N8 104.9(4) . . ?
N9 C10 H10 124.6 . . ?
N9 C10 C11 110.7(5) . . ?
C11 C10 H10 124.6 . . ?
C10 C11 H11 126.7 . . ?
C12 C11 C10 106.6(4) . . ?
C12 C11 H11 126.7 . . ?
N8 C12 H12 126.4 . . ?
C11 C12 N8 107.2(5) . . ?
C11 C12 H12 126.4 . . ?
N14 N13 C7 117.1(4) . . ?
C17 N13 C7 130.9(4) . . ?
C17 N13 N14 111.9(4) . . ?
N13 N14 Fe1 113.3(3) . . ?
C15 N14 Fe1 141.7(4) . . ?
C15 N14 N13 105.0(4) . . ?
N14 C15 H15 124.8 . . ?
N14 C15 C16 110.3(5) . . ?
C16 C15 H15 124.8 . . ?
C15 C16 H16 126.5 . . ?
C17 C16 C15 107.1(5) . . ?
C17 C16 H16 126.5 . . ?
N13 C17 H17 127.1 . . ?
C16 C17 N13 105.7(5) . . ?
C16 C17 H17 127.1 . . ?
C5 S18 C19 105.0(2) . . ?
S18 C19 H19 109.6 . . ?
C20 C19 S18 111.0(3) . . ?
C20 C19 H19 109.6 . . ?
C20 C19 C21 111.0(4) . . ?
C21 C19 S18 106.0(3) . . ?
C21 C19 H19 109.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 120.6(3) . . ?
C27 N22 Fe1 121.1(3) . . ?
C27 N22 C23 117.9(4) . . ?
N22 C23 C24 124.1(4) . . ?
N22 C23 N28 110.3(4) . . ?
C24 C23 N28 125.5(4) . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 117.0(4) . . ?
C25 C24 H24 121.5 . . ?
C24 C25 S38 115.7(4) . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 S38 124.4(4) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.3(4) . . ?
C27 C26 H26 121.4 . . ?
N22 C27 C26 124.0(4) . . ?
N22 C27 N33 110.8(4) . . ?
C26 C27 N33 125.2(4) . . ?
N29 N28 C23 116.1(4) . . ?
C32 N28 C23 131.6(5) . . ?
C32 N28 N29 112.0(4) . . ?
N28 N29 Fe1 114.3(3) . . ?
C30 N29 Fe1 140.1(4) . . ?
C30 N29 N28 105.2(5) . . ?
N29 C30 H30 125.0 . . ?
N29 C30 C31 110.1(5) . . ?
C31 C30 H30 125.0 . . ?
C30 C31 H31 126.3 . . ?
C32 C31 C30 107.3(5) . . ?
C32 C31 H31 126.3 . . ?
N28 C32 C31 105.3(6) . . ?
N28 C32 H32 127.3 . . ?
C31 C32 H32 127.3 . . ?
N34 N33 C27 116.7(4) . . ?
C37 N33 C27 132.3(4) . . ?
C37 N33 N34 111.0(4) . . ?
N33 N34 Fe1 113.7(3) . . ?
C35 N34 Fe1 141.0(3) . . ?
C35 N34 N33 105.4(4) . . ?
N34 C35 H35 124.7 . . ?
N34 C35 C36 110.6(5) . . ?
C36 C35 H35 124.7 . . ?
C35 C36 H36 127.0 . . ?
C37 C36 C35 105.9(4) . . ?
C37 C36 H36 127.0 . . ?
N33 C37 C36 107.1(4) . . ?
N33 C37 H37 126.5 . . ?
C36 C37 H37 126.5 . . ?
C25 S38 C39 105.2(2) . . ?
S38 C39 H39 109.0 . . ?
C40 C39 S38 110.6(4) . . ?
C40 C39 H39 109.0 . . ?
C40 C39 C41 113.1(5) . . ?
C41 C39 S38 106.1(4) . . ?
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 . . ?
O43 Cl42 O44 110.7(2) . . ?
O43 Cl42 O46 108.3(2) . . ?
O44 Cl42 O46 108.8(2) . . ?
O45 Cl42 O43 110.4(2) . . ?
O45 Cl42 O44 109.0(2) . . ?
O45 Cl42 O46 109.7(2) . . ?
O48 Cl47 O50 109.2(2) . . ?
O49 Cl47 O48 109.5(2) . . ?
O49 Cl47 O50 109.1(2) . . ?
O51 Cl47 O48 109.7(2) . . ?
O51 Cl47 O49 109.8(2) . . ?
O51 Cl47 O50 109.5(2) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H52D C52 H52E 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
N53A C52 H52A 109.5 . . ?
N53A C52 H52B 109.5 . . ?
N53A C52 H52C 109.5 . . ?
N53B C52 H52D 109.5 . . ?
N53B C52 H52E 109.5 . . ?
N53B C52 H52F 109.5 . . ?
O54A N53A C52 120.6(7) . . ?
O54A N53A O55 120.2(11) . . ?
O55 N53A C52 119.2(10) . . ?
O55 N53B C52 116(2) . . ?
O55 N53B O54B 120(2) . . ?
O54B N53B C52 111(2) . . ?

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

data_acet180
_database_code_depnum_ccdc_archive 'CCDC 1976588'
_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                   20.3264(3)
_cell_length_b                   11.7990(2)
_cell_length_c                   16.0878(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.227(1)
_cell_angle_gamma                90.00
_cell_volume                     3784.52(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5428
_cell_measurement_temperature    180(2)
_cell_measurement_theta_min      4.33
_cell_measurement_theta_max      73.58
_exptl_absorpt_coefficient_mu    4.937
_exptl_absorpt_correction_T_min  0.790
_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       '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  0.0216
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_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            12272
_diffrn_reflns_theta_full        73.72
_diffrn_reflns_theta_max         73.72
_diffrn_reflns_theta_min         4.35
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.951
_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                6230
_reflns_number_total             7270
_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         0.697
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7270
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.112
_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)+(0.0893P)²+3.4309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1682
_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, 0.4 and 0.2 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
 1.39775 with sigma of 0.02
 B42-F43B = B42-F44B = B42-F45B = B42-F46B
 1.39775 with sigma of 0.02
 B42-F43C = B42-F44C = B42-F45C = B42-F46C
 1.39775 with sigma of 0.02
 F43A-F44A = F43A-F45A = F43A-F46A = F44A-F45A = F44A-F46A = F45A-F46A
 2.282526 with sigma of 0.02
 F43B-F44B = F43B-F45B = F43B-F46B = F44B-F45B = F44B-F46B = F45B-F46B
 2.282526 with sigma of 0.02
 F43C-F44C = F43C-F45C = F43C-F46C = F44C-F45C = F44C-F46C = F45C-F46C
 2.282526 with sigma of 0.02
 B47A-F48A = B47A-F49A = B47A-F50A = B47A-F51A
 1.39775 with sigma of 0.02
 B47B-F48B = B47B-F49B = B47B-F50B = B47B-F51B
 1.39775 with sigma of 0.02
 F48A-F49A = F48A-F50A = F48A-F51A = F49A-F50A = F49A-F51A = F50A-F51A
 2.282526 with sigma of 0.02
 F48B-F49B = F48B-F50B = F48B-F51B = F49B-F50B = F49B-F51B = F50B-F51B
 2.282526 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(0.4) F44B(0.4) F45B(0.4) F46B(0.4) F43C(0.2)
 F44C(0.2) F45C(0.2) F46C(0.2) 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 0.22384(2) 0.60288(5) 0.05708(3) 0.03387(16) Uani 1 1 d . B .
N2 N 0.11852(13) 0.6261(2) 0.03351(16) 0.0328(5) Uani 1 1 d . . .
C3 C 0.08953(16) 0.7018(3) -0.02340(19) 0.0331(6) Uani 1 1 d . . .
C4 C 0.02324(15) 0.7347(3) -0.0333(2) 0.0355(7) Uani 1 1 d . . .
H4 H 0.0045 0.7884 -0.0743 0.043 Uiso 1 1 calc R . .
C5 C -0.01470(15) 0.6846(3) 0.0203(2) 0.0374(7) Uani 1 1 d . . .
C6 C 0.01476(17) 0.6040(3) 0.0804(2) 0.0392(7) Uani 1 1 d . . .
H6 H -0.0100 0.5685 0.1167 0.047 Uiso 1 1 calc R . .
C7 C 0.08084(16) 0.5794(3) 0.0838(2) 0.0344(7) Uani 1 1 d . . .
N8 N 0.13411(13) 0.7475(2) -0.07131(17) 0.0355(6) Uani 1 1 d . . .
N9 N 0.20023(14) 0.7176(3) -0.04918(19) 0.0458(7) Uani 1 1 d . . .
C10 C 0.2300(2) 0.7746(4) -0.1022(3) 0.0635(13) Uani 1 1 d . . .
H10 H 0.2763 0.7723 -0.1016 0.076 Uiso 1 1 calc R . .
C11 C 0.1840(2) 0.8387(4) -0.1590(3) 0.0614(12) Uani 1 1 d . . .
H11 H 0.1933 0.8850 -0.2029 0.074 Uiso 1 1 calc R . .
C12 C 0.12364(19) 0.8205(3) -0.1383(2) 0.0459(8) Uani 1 1 d . . .
H12 H 0.0824 0.8520 -0.1648 0.055 Uiso 1 1 calc R . .
N13 N 0.11680(14) 0.5004(2) 0.14141(18) 0.0388(6) Uani 1 1 d . . .
N14 N 0.18420(15) 0.4899(3) 0.14476(19) 0.0420(7) Uani 1 1 d . . .
C15 C 0.2028(2) 0.4074(4) 0.1998(3) 0.0567(10) Uani 1 1 d . . .
H15 H 0.2471 0.3808 0.2155 0.068 Uiso 1 1 calc R . .
C16 C 0.1488(2) 0.3643(4) 0.2318(3) 0.0616(11) Uani 1 1 d . . .
H16 H 0.1499 0.3055 0.2714 0.074 Uiso 1 1 calc R . .
C17 C 0.0941(2) 0.4255(3) 0.1935(3) 0.0498(9) Uani 1 1 d . . .
H17 H 0.0498 0.4174 0.2016 0.060 Uiso 1 1 calc R . .
S18 S -0.09988(4) 0.71054(8) 0.01739(7) 0.0484(2) Uani 1 1 d . . .
C19 C -0.11709(17) 0.8460(3) -0.0373(2) 0.0447(8) Uani 1 1 d . . .
H19 H -0.0998 0.8442 -0.0907 0.054 Uiso 1 1 calc R . .
C20 C -0.0851(2) 0.9416(4) 0.0168(3) 0.0623(11) Uani 1 1 d . . .
H20A H -0.0920 1.0117 -0.0151 0.093 Uiso 1 1 calc R . .
H20B H -0.0373 0.9273 0.0340 0.093 Uiso 1 1 calc R . .
H20C H -0.1050 0.9476 0.0667 0.093 Uiso 1 1 calc R . .
C21 C -0.1934(2) 0.8559(5) -0.0577(4) 0.0699(13) Uani 1 1 d . . .
H21A H -0.2104 0.8593 -0.0054 0.105 Uiso 1 1 calc R . .
H21B H -0.2123 0.7904 -0.0904 0.105 Uiso 1 1 calc R . .
H21C H -0.2062 0.9243 -0.0904 0.105 Uiso 1 1 calc R . .
N22 N 0.32738(13) 0.5932(2) 0.10707(16) 0.0327(5) Uani 1 1 d . B .
C23 C 0.36609(15) 0.5170(3) 0.0785(2) 0.0345(7) Uani 1 1 d . . .
C24 C 0.43379(16) 0.5062(3) 0.1088(2) 0.0415(8) Uani 1 1 d . B .
H24 H 0.4595 0.4519 0.0866 0.050 Uiso 1 1 calc R . .
C25 C 0.46274(16) 0.5795(3) 0.1740(2) 0.0449(8) Uani 1 1 d D . .
C26 C 0.42336(17) 0.6602(3) 0.2042(2) 0.0436(8) Uani 1 1 d . B .
H26 H 0.4418 0.7101 0.2481 0.052 Uiso 1 1 calc R . .
C27 C 0.35665(15) 0.6641(3) 0.1676(2) 0.0343(6) Uani 1 1 d . . .
N28 N 0.32989(13) 0.4504(3) 0.01238(18) 0.0384(6) Uani 1 1 d . . .
N29 N 0.26315(13) 0.4734(3) -0.01524(18) 0.0393(6) Uani 1 1 d . . .
C30 C 0.24397(19) 0.4063(4) -0.0810(2) 0.0491(9) Uani 1 1 d . . .
H30 H 0.2002 0.4040 -0.1133 0.059 Uiso 1 1 calc R . .
C31 C 0.2963(2) 0.3398(4) -0.0964(3) 0.0635(12) Uani 1 1 d . . .
H31 H 0.2948 0.2851 -0.1392 0.076 Uiso 1 1 calc R . .
C32 C 0.3511(2) 0.3706(4) -0.0360(3) 0.0578(11) Uani 1 1 d . . .
H32 H 0.3949 0.3415 -0.0298 0.069 Uiso 1 1 calc R . .
N33 N 0.31116(14) 0.7437(2) 0.18970(17) 0.0380(6) Uani 1 1 d . B .
N34 N 0.24592(14) 0.7394(3) 0.14828(18) 0.0391(6) Uani 1 1 d . . .
C35 C 0.2164(2) 0.8277(3) 0.1771(2) 0.0495(9) Uani 1 1 d . B .
H35 H 0.1708 0.8463 0.1601 0.059 Uiso 1 1 calc R . .
C36 C 0.2621(3) 0.8888(4) 0.2359(3) 0.0615(11) Uani 1 1 d . . .
H36 H 0.2533 0.9544 0.2651 0.074 Uiso 1 1 calc R B .
C37 C 0.3221(2) 0.8345(4) 0.2428(3) 0.0534(9) Uani 1 1 d . B .
H37 H 0.3630 0.8557 0.2774 0.064 Uiso 1 1 calc R . .
S38A S 0.54968(7) 0.5746(2) 0.20689(12) 0.0491(4) Uani 0.67 1 d PD A .
C39A C 0.5707(6) 0.7080(9) 0.2657(8) 0.050(3) Uiso 0.34 1 d PD A 1
H39A H 0.5406 0.7191 0.3066 0.060 Uiso 0.34 1 calc PR A 1
C40A C 0.5664(6) 0.8095(10) 0.2067(7) 0.053(3) Uiso 0.34 1 d PD A 1
H40A H 0.5207 0.8173 0.1753 0.080 Uiso 0.34 1 calc PR A 1
H40B H 0.5964 0.7984 0.1674 0.080 Uiso 0.34 1 calc PR A 1
H40C H 0.5791 0.8776 0.2397 0.080 Uiso 0.34 1 calc PR A 1
C41A C 0.6430(5) 0.6937(10) 0.3130(7) 0.047(2) Uiso 0.34 1 d PD A 1
H41A H 0.6461 0.6283 0.3501 0.070 Uiso 0.34 1 calc PR A 1
H41B H 0.6569 0.7610 0.3465 0.070 Uiso 0.34 1 calc PR A 1
H41C H 0.6721 0.6828 0.2725 0.070 Uiso 0.34 1 calc PR A 1
C39B C 0.5689(6) 0.6407(14) 0.3085(8) 0.053(4) Uiso 0.33 1 d PD A 2
H39B H 0.5518 0.7194 0.3063 0.064 Uiso 0.33 1 calc PR A 2
C40B C 0.6442(5) 0.6374(12) 0.3385(8) 0.053(3) Uiso 0.33 1 d PD A 2
H40D H 0.6655 0.6820 0.3005 0.079 Uiso 0.33 1 calc PR A 2
H40E H 0.6597 0.5596 0.3389 0.079 Uiso 0.33 1 calc PR A 2
H40F H 0.6556 0.6685 0.3953 0.079 Uiso 0.33 1 calc PR A 2
C41B C 0.5408(7) 0.5654(12) 0.3805(9) 0.063(3) Uiso 0.33 1 d PD A 2
H41D H 0.4922 0.5637 0.3672 0.095 Uiso 0.33 1 calc PR A 2
H41E H 0.5557 0.5994 0.4359 0.095 Uiso 0.33 1 calc PR A 2
H41F H 0.5580 0.4886 0.3809 0.095 Uiso 0.33 1 calc PR A 2
S38C S 0.5467(2) 0.5335(3) 0.2213(3) 0.0472(11) Uiso 0.33 1 d PD B 3
C39C C 0.5669(7) 0.6117(14) 0.3220(9) 0.059(5) Uiso 0.33 1 d PD B 3
H39C H 0.5300 0.6158 0.3541 0.071 Uiso 0.33 1 calc PR B 3
C40C C 0.5847(17) 0.728(2) 0.282(2) 0.154(14) Uiso 0.33 1 d PD B 3
H40G H 0.5440 0.7627 0.2510 0.232 Uiso 0.33 1 calc PR B 3
H40H H 0.6157 0.7147 0.2447 0.232 Uiso 0.33 1 calc PR B 3
H40I H 0.6053 0.7790 0.3276 0.232 Uiso 0.33 1 calc PR B 3
C41C C 0.6316(12) 0.564(2) 0.3704(16) 0.129(9) Uiso 0.33 1 d PD B 3
H41G H 0.6235 0.4893 0.3919 0.193 Uiso 0.33 1 calc PR B 3
H41H H 0.6495 0.6135 0.4174 0.193 Uiso 0.33 1 calc PR B 3
H41I H 0.6637 0.5576 0.3332 0.193 Uiso 0.33 1 calc PR B 3
B42 B 0.4328(3) 0.7700(5) 0.4511(4) 0.0695(15) Uani 1 1 d D . .
F43A F 0.5030(5) 0.7627(10) 0.4675(8) 0.124(4) Uiso 0.40 1 d PD C 1
F44A F 0.4195(5) 0.8779(7) 0.4275(6) 0.085(2) Uiso 0.40 1 d PD C 1
F45A F 0.4142(6) 0.7267(9) 0.5234(6) 0.074(3) Uiso 0.40 1 d PD C 1
F46A F 0.3995(4) 0.6905(6) 0.3882(5) 0.0649(17) Uiso 0.40 1 d PD C 1
F43B F 0.4952(4) 0.8070(6) 0.5043(5) 0.0703(18) Uiso 0.40 1 d PD C 2
F44B F 0.3881(4) 0.8681(7) 0.4313(5) 0.0618(19) Uiso 0.40 1 d PD C 2
F45B F 0.4008(7) 0.7164(12) 0.5105(8) 0.111(6) Uiso 0.40 1 d PD C 2
F46B F 0.4436(5) 0.7006(7) 0.3912(5) 0.093(2) Uiso 0.40 1 d PD C 2
F43C F 0.4652(5) 0.8090(8) 0.3823(5) 0.041(2) Uiso 0.20 1 d PD C 3
F44C F 0.4702(9) 0.7528(17) 0.5217(9) 0.103(5) Uiso 0.20 1 d PD C 3
F45C F 0.4036(14) 0.6622(16) 0.4137(18) 0.22(2) Uiso 0.20 1 d PD C 3
F46C F 0.3750(6) 0.8389(13) 0.4453(9) 0.062(4) Uiso 0.20 1 d PD C 3
B47A B 0.0775(4) 1.0180(8) 0.2347(5) 0.034(2) Uiso 0.50 1 d PD D 1
F48A F 0.1360(3) 1.0743(6) 0.2499(4) 0.0645(18) Uiso 0.50 1 d PD D 1
F49A F 0.0288(3) 1.0993(5) 0.2151(4) 0.0608(17) Uiso 0.50 1 d PD D 1
F50A F 0.0628(3) 0.9436(5) 0.3012(3) 0.0547(14) Uiso 0.50 1 d PD D 1
F51A F 0.0738(3) 0.9434(5) 0.1644(3) 0.0584(14) Uiso 0.50 1 d PD D 1
B47B B 0.0721(5) 0.9908(10) 0.2303(6) 0.046(3) Uiso 0.50 1 d PD E 2
F48B F 0.1366(3) 1.0457(5) 0.2316(4) 0.0570(16) Uiso 0.50 1 d PD E 2
F49B F 0.0180(3) 1.0669(5) 0.2074(4) 0.0596(16) Uiso 0.50 1 d PD E 2
F50B F 0.0788(3) 0.9691(5) 0.3166(3) 0.0551(14) Uiso 0.50 1 d PD E 2
F51B F 0.0661(3) 0.9049(5) 0.1762(4) 0.0626(15) Uiso 0.50 1 d PD E 2
O52A O 0.6913(10) 0.5535(19) 0.6060(12) 0.111(6) Uiso 0.25 1 d PD F 1
C53A C 0.6613(10) 0.521(3) 0.5389(13) 0.080(8) Uiso 0.25 1 d PD F 1
C54A C 0.5885(10) 0.547(2) 0.5106(16) 0.100(8) Uiso 0.25 1 d PD F 1
H54A H 0.5738 0.5956 0.5522 0.149 Uiso 0.25 1 calc PR F 1
H54B H 0.5628 0.4776 0.5046 0.149 Uiso 0.25 1 calc PR F 1
H54C H 0.5818 0.5863 0.4564 0.149 Uiso 0.25 1 calc PR F 1
C55A C 0.6955(14) 0.442(3) 0.4856(17) 0.122(11) Uiso 0.25 1 d PD F 1
H55A H 0.7419 0.4305 0.5134 0.183 Uiso 0.25 1 calc PR F 1
H55B H 0.6940 0.4748 0.4301 0.183 Uiso 0.25 1 calc PR F 1
H55C H 0.6726 0.3691 0.4795 0.183 Uiso 0.25 1 calc PR F 1
O52B O 0.6613(12) 0.538(3) 0.6824(16) 0.103(9) Uiso 0.15 1 d PD G 2
C53B C 0.6231(10) 0.558(2) 0.6145(13) 0.045(5) Uiso 0.15 1 d PD G 2
C54B C 0.650(2) 0.543(8) 0.534(2) 0.16(4) Uiso 0.15 1 d PD G 2
H54D H 0.6985 0.5335 0.5478 0.238 Uiso 0.15 1 calc PR G 2
H54E H 0.6393 0.6091 0.4980 0.238 Uiso 0.15 1 calc PR G 2
H54F H 0.6301 0.4762 0.5037 0.238 Uiso 0.15 1 calc PR G 2
C55B C 0.5489(10) 0.560(3) 0.6084(18) 0.058(7) Uiso 0.15 1 d PD G 2
H55D H 0.5388 0.5697 0.6645 0.087 Uiso 0.15 1 calc PR G 2
H55E H 0.5297 0.4893 0.5842 0.087 Uiso 0.15 1 calc PR G 2
H55F H 0.5299 0.6226 0.5725 0.087 Uiso 0.15 1 calc PR G 2
O52C O 0.6440(7) 0.6192(13) 0.7364(8) 0.111(4) Uiso 0.35 1 d PD H 3
C53C C 0.6150(8) 0.5869(15) 0.6666(10) 0.082(4) Uiso 0.35 1 d PD H 3
C54C C 0.6543(12) 0.533(2) 0.6092(14) 0.130(9) Uiso 0.35 1 d PD H 3
H54G H 0.7016 0.5354 0.6348 0.195 Uiso 0.35 1 calc PR H 3
H54H H 0.6468 0.5733 0.5556 0.195 Uiso 0.35 1 calc PR H 3
H54I H 0.6402 0.4547 0.5994 0.195 Uiso 0.35 1 calc PR H 3
C55C C 0.5400(7) 0.5941(18) 0.6455(13) 0.099(6) Uiso 0.35 1 d PD H 3
H55G H 0.5240 0.6349 0.6900 0.149 Uiso 0.35 1 calc PR H 3
H55H H 0.5212 0.5183 0.6406 0.149 Uiso 0.35 1 calc PR H 3
H55I H 0.5263 0.6339 0.5921 0.149 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 2.118(3) . ?
Fe1 N9 2.160(3) . ?
Fe1 N14 2.204(3) . ?
Fe1 N22 2.105(3) . ?
Fe1 N29 2.165(3) . ?
Fe1 N34 2.166(3) . ?
N2 C3 1.332(4) . ?
N2 C7 1.337(4) . ?
C3 C4 1.381(4) . ?
C3 N8 1.406(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.395(5) . ?
C5 C6 1.404(5) . ?
C5 S18 1.750(3) . ?
C6 H6 0.9400 . ?
C6 C7 1.365(5) . ?
C7 N13 1.413(4) . ?
N8 N9 1.368(4) . ?
N8 C12 1.364(4) . ?
N9 C10 1.321(5) . ?
C10 H10 0.9400 . ?
C10 C11 1.396(6) . ?
C11 H11 0.9400 . ?
C11 C12 1.351(6) . ?
C12 H12 0.9400 . ?
N13 N14 1.366(4) . ?
N13 C17 1.359(5) . ?
N14 C15 1.321(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.395(7) . ?
C16 H16 0.9400 . ?
C16 C17 1.368(6) . ?
C17 H17 0.9400 . ?
S18 C19 1.825(4) . ?
C19 H19 0.9900 . ?
C19 C20 1.495(6) . ?
C19 C21 1.527(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 1.334(4) . ?
N22 C27 1.333(4) . ?
C23 C24 1.373(4) . ?
C23 N28 1.409(4) . ?
C24 H24 0.9400 . ?
C24 C25 1.398(5) . ?
C25 C26 1.391(5) . ?
C25 S38A 1.744(3) . ?
C25 S38C 1.810(5) . ?
C26 H26 0.9400 . ?
C26 C27 1.370(4) . ?
C27 N33 1.411(4) . ?
N28 N29 1.370(4) . ?
N28 C32 1.345(5) . ?
N29 C30 1.318(5) . ?
C30 H30 0.9400 . ?
C30 C31 1.383(6) . ?
C31 H31 0.9400 . ?
C31 C32 1.377(6) . ?
C32 H32 0.9400 . ?
N33 N34 1.364(4) . ?
N33 C37 1.362(5) . ?
N34 C35 1.330(5) . ?
C35 H35 0.9400 . ?
C35 C36 1.391(6) . ?
C36 H36 0.9400 . ?
C36 C37 1.363(6) . ?
C37 H37 0.9400 . ?
S38A C39A 1.844(11) . ?
S38A C39B 1.785(11) . ?
C39A H39A 0.9900 . ?
C39A C40A 1.520(13) . ?
C39A C41A 1.528(13) . ?
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 1.512(14) . ?
C39B C41B 1.648(15) . ?
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 1.587(18) . ?
C39C C41C 1.504(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 1.404(10) . ?
B42 F44A 1.341(9) . ?
B42 F45A 1.388(9) . ?
B42 F46A 1.447(8) . ?
B42 F43B 1.453(8) . ?
B42 F44B 1.467(9) . ?
B42 F45B 1.407(11) . ?
B42 F46B 1.315(9) . ?
B42 F43C 1.469(9) . ?
B42 F44C 1.255(12) . ?
B42 F45C 1.481(14) . ?
B42 F46C 1.416(11) . ?
B47A F48A 1.343(10) . ?
B47A F49A 1.369(10) . ?
B47A F50A 1.460(9) . ?
B47A F51A 1.424(10) . ?
B47B F48B 1.458(11) . ?
B47B F49B 1.412(11) . ?
B47B F50B 1.392(10) . ?
B47B F51B 1.326(11) . ?
O52A C53A 1.196(16) . ?
C53A C54A 1.493(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 1.233(17) . ?
C53B C54B 1.519(18) . ?
C53B C55B 1.492(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 1.223(14) . ?
C53C C54C 1.479(15) . ?
C53C C55C 1.497(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 73.51(11) . . ?
N2 Fe1 N14 73.15(10) . . ?
N2 Fe1 N29 117.46(10) . . ?
N2 Fe1 N34 95.38(10) . . ?
N9 Fe1 N14 146.40(11) . . ?
N9 Fe1 N29 93.74(12) . . ?
N9 Fe1 N34 93.14(12) . . ?
N22 Fe1 N2 167.43(10) . . ?
N22 Fe1 N9 112.82(11) . . ?
N22 Fe1 N14 100.70(10) . . ?
N22 Fe1 N29 73.80(10) . . ?
N22 Fe1 N34 73.83(10) . . ?
N29 Fe1 N14 97.85(11) . . ?
N29 Fe1 N34 147.05(10) . . ?
N34 Fe1 N14 93.98(11) . . ?
C3 N2 Fe1 120.4(2) . . ?
C3 N2 C7 117.7(3) . . ?
C7 N2 Fe1 121.1(2) . . ?
N2 C3 C4 124.0(3) . . ?
N2 C3 N8 112.8(3) . . ?
C4 C3 N8 123.2(3) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.0(3) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 S18 124.9(3) . . ?
C6 C5 S18 115.1(3) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.2(3) . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C6 124.3(3) . . ?
N2 C7 N13 112.6(3) . . ?
C6 C7 N13 123.1(3) . . ?
N9 N8 C3 117.7(3) . . ?
C12 N8 C3 131.1(3) . . ?
C12 N8 N9 111.3(3) . . ?
N8 N9 Fe1 115.0(2) . . ?
C10 N9 Fe1 140.4(3) . . ?
C10 N9 N8 104.5(3) . . ?
N9 C10 H10 124.2 . . ?
N9 C10 C11 111.5(4) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 106.0(4) . . ?
C12 C11 H11 127.0 . . ?
N8 C12 H12 126.7 . . ?
C11 C12 N8 106.6(3) . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 118.2(3) . . ?
C17 N13 C7 129.7(3) . . ?
C17 N13 N14 112.0(3) . . ?
N13 N14 Fe1 114.1(2) . . ?
C15 N14 Fe1 141.5(3) . . ?
C15 N14 N13 104.3(3) . . ?
N14 C15 H15 124.0 . . ?
N14 C15 C16 111.9(4) . . ?
C16 C15 H15 124.0 . . ?
C15 C16 H16 127.2 . . ?
C17 C16 C15 105.7(4) . . ?
C17 C16 H16 127.2 . . ?
N13 C17 C16 106.1(4) . . ?
N13 C17 H17 127.0 . . ?
C16 C17 H17 127.0 . . ?
C5 S18 C19 105.18(16) . . ?
S18 C19 H19 109.5 . . ?
C20 C19 S18 111.0(3) . . ?
C20 C19 H19 109.5 . . ?
C20 C19 C21 112.1(4) . . ?
C21 C19 S18 105.2(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 121.2(2) . . ?
C27 N22 Fe1 121.1(2) . . ?
C27 N22 C23 117.8(3) . . ?
N22 C23 C24 123.9(3) . . ?
N22 C23 N28 112.3(3) . . ?
C24 C23 N28 123.7(3) . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 117.1(3) . . ?
C25 C24 H24 121.5 . . ?
C24 C25 S38A 117.4(3) . . ?
C24 C25 S38C 110.8(3) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 S38A 122.3(3) . . ?
C26 C25 S38C 128.1(3) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.5(3) . . ?
C27 C26 H26 121.3 . . ?
N22 C27 C26 123.8(3) . . ?
N22 C27 N33 112.4(3) . . ?
C26 C27 N33 123.8(3) . . ?
N29 N28 C23 118.2(3) . . ?
C32 N28 C23 130.4(3) . . ?
C32 N28 N29 111.1(3) . . ?
N28 N29 Fe1 114.3(2) . . ?
C30 N29 Fe1 140.6(2) . . ?
C30 N29 N28 105.1(3) . . ?
N29 C30 H30 124.2 . . ?
N29 C30 C31 111.5(3) . . ?
C31 C30 H30 124.2 . . ?
C30 C31 H31 127.2 . . ?
C32 C31 C30 105.6(4) . . ?
C32 C31 H31 127.2 . . ?
N28 C32 C31 106.6(4) . . ?
N28 C32 H32 126.7 . . ?
C31 C32 H32 126.7 . . ?
N34 N33 C27 118.3(3) . . ?
C37 N33 C27 130.3(3) . . ?
C37 N33 N34 111.1(3) . . ?
N33 N34 Fe1 114.3(2) . . ?
C35 N34 Fe1 140.4(3) . . ?
C35 N34 N33 105.2(3) . . ?
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 106.6(4) . . ?
N33 C37 H37 126.7 . . ?
C36 C37 H37 126.7 . . ?
C25 S38A C39A 104.3(4) . . ?
C25 S38A C39B 107.0(4) . . ?
S38A C39A H39A 110.0 . . ?
C40A C39A S38A 111.9(8) . . ?
C40A C39A H39A 110.0 . . ?
C40A C39A C41A 109.4(9) . . ?
C41A C39A S38A 105.4(8) . . ?
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 . . ?
S38A C39B H39B 111.3 . . ?
C40B C39B S38A 108.0(9) . . ?
C40B C39B H39B 111.3 . . ?
C40B C39B C41B 103.3(10) . . ?
C41B C39B S38A 111.3(10) . . ?
C41B C39B H39B 111.3 . . ?
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 . . ?
C25 S38C C39C 104.5(5) . . ?
S38C C39C H39C 115.0 . . ?
C40C C39C S38C 96.4(16) . . ?
C40C C39C H39C 115.0 . . ?
C41C C39C S38C 106.9(14) . . ?
C41C C39C H39C 115.0 . . ?
C41C C39C C40C 106.8(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 114.3(7) . . ?
F44A B42 F43A 104.7(7) . . ?
F44A B42 F45A 120.9(7) . . ?
F44A B42 F46A 112.1(6) . . ?
F45A B42 F43A 104.6(7) . . ?
F45A B42 F46A 100.4(7) . . ?
F43B B42 F44B 108.9(6) . . ?
F45B B42 F43B 101.6(7) . . ?
F45B B42 F44B 98.8(7) . . ?
F46B B42 F43B 111.5(6) . . ?
F46B B42 F44B 121.1(7) . . ?
F46B B42 F45B 112.5(8) . . ?
F43C B42 F45C 99.6(11) . . ?
F44C B42 F43C 116.8(10) . . ?
F44C B42 F45C 110.6(13) . . ?
F44C B42 F46C 120.1(10) . . ?
F46C B42 F43C 105.0(8) . . ?
F46C B42 F45C 101.9(12) . . ?
F48A B47A F49A 105.7(8) . . ?
F48A B47A F50A 117.6(7) . . ?
F48A B47A F51A 111.0(7) . . ?
F49A B47A F50A 110.4(6) . . ?
F49A B47A F51A 109.1(7) . . ?
F51A B47A F50A 102.9(7) . . ?
F49B B47B F48B 111.9(8) . . ?
F50B B47B F48B 98.9(7) . . ?
F50B B47B F49B 107.3(7) . . ?
F51B B47B F48B 108.4(8) . . ?
F51B B47B F49B 110.3(8) . . ?
F51B B47B F50B 119.5(9) . . ?
O52A C53A C54A 120.6(16) . . ?
O52A C53A C55A 119.8(17) . . ?
C54A C53A C55A 119.4(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 117.7(18) . . ?
O52B C53B C55B 121.1(17) . . ?
C55B C53B C54B 118.4(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(14) . . ?
O52C C53C C55C 118.6(13) . . ?
C54C C53C C55C 122.2(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_164h2olt
_database_code_depnum_ccdc_archive 'CCDC 1976583'
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_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)
diperchlorate hydrate
;
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(Cl O4), H2 O'
_chemical_formula_sum            'C28 H32 Cl2 Fe N10 O9 S2'
_chemical_formula_weight         843.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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                   19.9318(6)
_cell_length_b                   12.0905(4)
_cell_length_c                   15.2378(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.807(3)
_cell_angle_gamma                90.00
_cell_volume                     3566.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5916
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      32.29
_cell_measurement_theta_min      3.18
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31c (release 07-02-2014 CrysAlis171 .NET)
(compiled Feb  7 2014,14:07:06)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.107
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25643
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         33.22
_diffrn_reflns_theta_min         3.19
_diffrn_ambient_temperature      10(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 0.919
_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                9325
_reflns_number_total             12564
_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         1.000
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         12564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.021
_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)+(0.0377P)²+3.0970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1100
_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. 

 No disorder is present in the model, and no restraints were applied to the
 refinement. All 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 Fourier map and refined positionally, with
 Uiso constrained to 1.5x Ueq{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.a Ternary CH refined with riding coordinates:
 C19(H19), C39(H39)
2.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)
2.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 0.231673(14) 0.61353(2) 0.085789(19) 0.00692(6) Uani 1 1 d . . .
N2 N 0.13440(9) 0.63504(14) 0.05195(11) 0.0080(3) Uani 1 1 d . . .
C3 C 0.10620(10) 0.71244(16) -0.00786(13) 0.0079(4) Uani 1 1 d . . .
C4 C 0.03675(10) 0.73804(17) -0.02853(13) 0.0088(4) Uani 1 1 d . . .
H4 H 0.0179 0.7923 -0.0726 0.011 Uiso 1 1 calc R . .
C5 C -0.00466(10) 0.68052(17) 0.01840(13) 0.0090(4) Uani 1 1 d . . .
C6 C 0.02453(10) 0.59920(17) 0.08225(14) 0.0097(4) Uani 1 1 d . . .
H6 H -0.0029 0.5590 0.1144 0.012 Uiso 1 1 calc R . .
C7 C 0.09402(10) 0.58042(16) 0.09604(13) 0.0079(4) Uani 1 1 d . . .
N8 N 0.15733(9) 0.76362(14) -0.04269(11) 0.0083(3) Uani 1 1 d . . .
N9 N 0.22458(9) 0.73262(15) -0.00568(11) 0.0091(3) Uani 1 1 d . . .
C10 C 0.26293(11) 0.79936(17) -0.04183(14) 0.0106(4) Uani 1 1 d . . .
H10 H 0.3120 0.7974 -0.0287 0.013 Uiso 1 1 calc R . .
C11 C 0.22154(11) 0.87386(18) -0.10244(14) 0.0123(4) Uani 1 1 d . . .
H11 H 0.2369 0.9298 -0.1369 0.015 Uiso 1 1 calc R . .
C12 C 0.15459(11) 0.84925(17) -0.10159(14) 0.0112(4) Uani 1 1 d . . .
H12 H 0.1142 0.8849 -0.1354 0.013 Uiso 1 1 calc R . .
N13 N 0.13269(9) 0.50616(15) 0.15898(12) 0.0089(3) Uani 1 1 d . . .
N14 N 0.20282(8) 0.50428(14) 0.16609(11) 0.0087(3) Uani 1 1 d . . .
C15 C 0.22707(11) 0.42791(18) 0.22812(14) 0.0105(4) Uani 1 1 d . . .
H15 H 0.2744 0.4082 0.2480 0.013 Uiso 1 1 calc R . .
C16 C 0.17321(11) 0.37994(18) 0.26066(14) 0.0116(4) Uani 1 1 d . . .
H16 H 0.1772 0.3238 0.3053 0.014 Uiso 1 1 calc R . .
C17 C 0.11393(11) 0.43097(17) 0.21463(14) 0.0109(4) Uani 1 1 d . . .
H17 H 0.0684 0.4165 0.2206 0.013 Uiso 1 1 calc R . .
S18 S -0.09348(3) 0.69767(4) 0.00386(4) 0.01028(10) Uani 1 1 d . . .
C19 C -0.11510(10) 0.82634(17) -0.05903(14) 0.0104(4) Uani 1 1 d . . .
H19 H -0.0965 0.8245 -0.1144 0.012 Uiso 1 1 calc R . .
C20 C -0.08557(11) 0.92586(18) -0.00113(14) 0.0132(4) Uani 1 1 d . . .
H20A H -0.0980 0.9938 -0.0363 0.020 Uiso 1 1 calc R . .
H20B H -0.0352 0.9194 0.0176 0.020 Uiso 1 1 calc R . .
H20C H -0.1046 0.9283 0.0525 0.020 Uiso 1 1 calc R . .
C21 C -0.19379(11) 0.83042(19) -0.08615(15) 0.0140(4) Uani 1 1 d . . .
H21A H -0.2119 0.8318 -0.0317 0.021 Uiso 1 1 calc R . .
H21B H -0.2114 0.7649 -0.1222 0.021 Uiso 1 1 calc R . .
H21C H -0.2087 0.8972 -0.1220 0.021 Uiso 1 1 calc R . .
N22 N 0.32818(9) 0.59055(14) 0.12826(11) 0.0087(3) Uani 1 1 d . . .
C23 C 0.36048(10) 0.51249(17) 0.09174(13) 0.0087(4) Uani 1 1 d . . .
C24 C 0.42824(11) 0.48479(18) 0.12465(14) 0.0107(4) Uani 1 1 d . . .
H24 H 0.4497 0.4289 0.0970 0.013 Uiso 1 1 calc R . .
C25 C 0.46494(10) 0.54257(17) 0.20122(14) 0.0100(4) Uani 1 1 d . . .
C26 C 0.43246(10) 0.62536(18) 0.24040(14) 0.0105(4) Uani 1 1 d . . .
H26 H 0.4565 0.6659 0.2917 0.013 Uiso 1 1 calc R . .
C27 C 0.36378(10) 0.64496(17) 0.20064(13) 0.0085(4) Uani 1 1 d . . .
N28 N 0.31489(9) 0.46401(14) 0.01711(12) 0.0090(3) Uani 1 1 d . . .
N29 N 0.24690(9) 0.49853(14) -0.00029(12) 0.0090(3) Uani 1 1 d . . .
C30 C 0.21540(11) 0.44543(17) -0.07453(14) 0.0107(4) Uani 1 1 d . . .
H30 H 0.1677 0.4527 -0.1031 0.013 Uiso 1 1 calc R . .
C31 C 0.26173(11) 0.37665(18) -0.10577(14) 0.0119(4) Uani 1 1 d . . .
H31 H 0.2516 0.3303 -0.1576 0.014 Uiso 1 1 calc R . .
C32 C 0.32456(11) 0.39030(17) -0.04585(14) 0.0111(4) Uani 1 1 d . . .
H32 H 0.3667 0.3549 -0.0481 0.013 Uiso 1 1 calc R . .
N33 N 0.32100(9) 0.72181(15) 0.22988(11) 0.0088(3) Uani 1 1 d . . .
N34 N 0.25288(9) 0.72390(14) 0.18285(11) 0.0086(3) Uani 1 1 d . . .
C35 C 0.22472(11) 0.80766(17) 0.21698(14) 0.0103(4) Uani 1 1 d . . .
H35 H 0.1776 0.8291 0.1977 0.012 Uiso 1 1 calc R . .
C36 C 0.27396(11) 0.86085(18) 0.28583(14) 0.0122(4) Uani 1 1 d . . .
H36 H 0.2667 0.9232 0.3204 0.015 Uiso 1 1 calc R . .
C37 C 0.33438(11) 0.80412(17) 0.29267(14) 0.0109(4) Uani 1 1 d . . .
H37 H 0.3775 0.8193 0.3335 0.013 Uiso 1 1 calc R . .
S38 S 0.54960(3) 0.49750(5) 0.24219(4) 0.01294(11) Uani 1 1 d . . .
C39 C 0.58480(11) 0.57964(18) 0.34308(14) 0.0124(4) Uani 1 1 d . . .
H39 H 0.5489 0.5880 0.3786 0.015 Uiso 1 1 calc R . .
C40 C 0.60733(11) 0.69348(19) 0.31910(15) 0.0151(4) Uani 1 1 d . . .
H40A H 0.6266 0.7350 0.3747 0.023 Uiso 1 1 calc R . .
H40B H 0.5674 0.7333 0.2829 0.023 Uiso 1 1 calc R . .
H40C H 0.6426 0.6856 0.2843 0.023 Uiso 1 1 calc R . .
C41 C 0.64468(11) 0.51135(19) 0.39743(15) 0.0151(4) Uani 1 1 d . . .
H41A H 0.6791 0.5004 0.3618 0.023 Uiso 1 1 calc R . .
H41B H 0.6275 0.4393 0.4119 0.023 Uiso 1 1 calc R . .
H41C H 0.6660 0.5504 0.4535 0.023 Uiso 1 1 calc R . .
Cl42 Cl 0.47981(3) 0.72961(4) 0.51161(3) 0.01094(10) Uani 1 1 d . . .
O43 O 0.53944(8) 0.75145(14) 0.58462(11) 0.0185(3) Uani 1 1 d . . .
O44 O 0.49045(9) 0.77951(14) 0.42971(11) 0.0180(3) Uani 1 1 d . . .
O45 O 0.41922(8) 0.77384(15) 0.53289(12) 0.0206(4) Uani 1 1 d . . .
O46 O 0.47252(9) 0.61110(14) 0.49804(12) 0.0193(3) Uani 1 1 d . . .
Cl47 Cl 0.06448(2) 0.96909(4) 0.22618(3) 0.00913(9) Uani 1 1 d . . .
O48 O 0.12990(8) 1.02286(13) 0.23104(10) 0.0131(3) Uani 1 1 d . . .
O49 O 0.00852(8) 1.04578(13) 0.19194(10) 0.0129(3) Uani 1 1 d . . .
O50 O 0.06113(8) 0.93378(13) 0.31627(10) 0.0126(3) Uani 1 1 d . . .
O51 O 0.05807(8) 0.87390(13) 0.16790(10) 0.0142(3) Uani 1 1 d . . .
O52 O 0.62666(9) 0.54945(17) 0.62530(12) 0.0230(4) Uani 1 1 d . . .
H52A H 0.6008(17) 0.612(3) 0.618(2) 0.035 Uiso 1 1 d . . .
H52B H 0.5988(17) 0.495(3) 0.591(2) 0.035 Uiso 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 1.9014(17) . ?
Fe1 N9 1.9854(18) . ?
Fe1 N14 1.9770(18) . ?
Fe1 N22 1.8979(17) . ?
Fe1 N29 1.9839(18) . ?
Fe1 N34 1.9617(17) . ?
N2 C3 1.333(2) . ?
N2 C7 1.339(3) . ?
C3 C4 1.379(3) . ?
C3 N8 1.400(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(3) . ?
C5 C6 1.408(3) . ?
C5 S18 1.743(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(3) . ?
C7 N13 1.403(3) . ?
N8 N9 1.376(2) . ?
N8 C12 1.363(3) . ?
N9 C10 1.319(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(3) . ?
C12 H12 0.9500 . ?
N13 N14 1.376(2) . ?
N13 C17 1.355(3) . ?
N14 C15 1.327(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.410(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(3) . ?
C17 H17 0.9500 . ?
S18 C19 1.824(2) . ?
C19 H19 1.0000 . ?
C19 C20 1.525(3) . ?
C19 C21 1.524(3) . ?
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(3) . ?
N22 C27 1.334(3) . ?
C23 C24 1.365(3) . ?
C23 N28 1.403(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.406(3) . ?
C25 C26 1.401(3) . ?
C25 S38 1.741(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(3) . ?
C27 N33 1.404(3) . ?
N28 N29 1.382(2) . ?
N28 C32 1.357(3) . ?
N29 C30 1.322(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.407(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(3) . ?
C32 H32 0.9500 . ?
N33 N34 1.376(2) . ?
N33 C37 1.362(3) . ?
N34 C35 1.323(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.409(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.368(3) . ?
C37 H37 0.9500 . ?
S38 C39 1.824(2) . ?
C39 H39 1.0000 . ?
C39 C40 1.519(3) . ?
C39 C41 1.523(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Cl42 O43 1.4453(16) . ?
Cl42 O44 1.4466(17) . ?
Cl42 O45 1.4270(17) . ?
Cl42 O46 1.4500(17) . ?
Cl47 O48 1.4429(16) . ?
Cl47 O49 1.4487(15) . ?
Cl47 O50 1.4543(15) . ?
Cl47 O51 1.4407(16) . ?
O52 H52A 0.91(3) . ?
O52 H52B 0.94(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
N2 Fe1 N9 79.24(7) . . ?
N2 Fe1 N14 80.26(7) . . ?
N2 Fe1 N29 102.92(7) . . ?
N2 Fe1 N34 97.69(7) . . ?
N14 Fe1 N9 159.48(7) . . ?
N14 Fe1 N29 93.09(7) . . ?
N22 Fe1 N2 175.86(7) . . ?
N22 Fe1 N9 104.01(7) . . ?
N22 Fe1 N14 96.43(7) . . ?
N22 Fe1 N29 79.65(7) . . ?
N22 Fe1 N34 79.86(7) . . ?
N29 Fe1 N9 92.33(7) . . ?
N34 Fe1 N9 90.14(7) . . ?
N34 Fe1 N14 91.72(7) . . ?
N34 Fe1 N29 159.35(7) . . ?
C3 N2 Fe1 121.17(14) . . ?
C3 N2 C7 118.89(17) . . ?
C7 N2 Fe1 119.51(13) . . ?
N2 C3 C4 123.36(19) . . ?
N2 C3 N8 110.05(17) . . ?
C4 C3 N8 126.56(18) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.00(18) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 120.23(18) . . ?
C4 C5 S18 125.52(15) . . ?
C6 C5 S18 114.24(16) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.26(19) . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C6 123.24(18) . . ?
N2 C7 N13 111.14(17) . . ?
C6 C7 N13 125.58(19) . . ?
N9 N8 C3 116.74(16) . . ?
C12 N8 C3 131.83(17) . . ?
C12 N8 N9 111.02(16) . . ?
N8 N9 Fe1 112.61(13) . . ?
C10 N9 Fe1 141.77(14) . . ?
C10 N9 N8 105.49(16) . . ?
N9 C10 H10 124.5 . . ?
N9 C10 C11 110.99(18) . . ?
C11 C10 H10 124.5 . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 105.93(19) . . ?
C12 C11 H11 127.0 . . ?
N8 C12 C11 106.57(18) . . ?
N8 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
N14 N13 C7 116.52(17) . . ?
C17 N13 C7 131.96(18) . . ?
C17 N13 N14 111.49(16) . . ?
N13 N14 Fe1 112.35(12) . . ?
C15 N14 Fe1 142.69(15) . . ?
C15 N14 N13 104.95(17) . . ?
N14 C15 H15 124.5 . . ?
N14 C15 C16 110.98(18) . . ?
C16 C15 H15 124.5 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.72(18) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 106.84(18) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C5 S18 C19 105.87(10) . . ?
S18 C19 H19 109.6 . . ?
C20 C19 S18 111.03(14) . . ?
C20 C19 H19 109.6 . . ?
C21 C19 S18 105.59(14) . . ?
C21 C19 H19 109.6 . . ?
C21 C19 C20 111.19(18) . . ?
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 120.74(14) . . ?
C27 N22 Fe1 120.37(14) . . ?
C27 N22 C23 118.59(17) . . ?
N22 C23 C24 123.56(19) . . ?
N22 C23 N28 110.44(17) . . ?
C24 C23 N28 126.00(19) . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.13(19) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 S38 114.19(16) . . ?
C26 C25 C24 120.46(18) . . ?
C26 C25 S38 125.30(16) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 C25 116.54(18) . . ?
C27 C26 H26 121.7 . . ?
N22 C27 C26 123.71(19) . . ?
N22 C27 N33 110.20(17) . . ?
C26 C27 N33 126.07(18) . . ?
N29 N28 C23 116.44(17) . . ?
C32 N28 C23 132.35(18) . . ?
C32 N28 N29 111.17(16) . . ?
N28 N29 Fe1 112.49(12) . . ?
C30 N29 Fe1 142.17(15) . . ?
C30 N29 N28 105.15(17) . . ?
N29 C30 H30 124.4 . . ?
N29 C30 C31 111.13(18) . . ?
C31 C30 H30 124.4 . . ?
C30 C31 H31 127.1 . . ?
C32 C31 C30 105.80(18) . . ?
C32 C31 H31 127.1 . . ?
N28 C32 C31 106.76(18) . . ?
N28 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N34 N33 C27 116.45(16) . . ?
C37 N33 C27 132.43(17) . . ?
C37 N33 N34 110.85(17) . . ?
N33 N34 Fe1 112.86(13) . . ?
C35 N34 Fe1 141.42(14) . . ?
C35 N34 N33 105.53(16) . . ?
N34 C35 H35 124.6 . . ?
N34 C35 C36 110.89(18) . . ?
C36 C35 H35 124.6 . . ?
C35 C36 H36 127.1 . . ?
C37 C36 C35 105.78(19) . . ?
C37 C36 H36 127.1 . . ?
N33 C37 C36 106.95(18) . . ?
N33 C37 H37 126.5 . . ?
C36 C37 H37 126.5 . . ?
C25 S38 C39 106.06(10) . . ?
S38 C39 H39 109.2 . . ?
C40 C39 S38 111.53(15) . . ?
C40 C39 H39 109.2 . . ?
C40 C39 C41 112.55(18) . . ?
C41 C39 S38 104.89(15) . . ?
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 . . ?
O43 Cl42 O44 108.96(10) . . ?
O43 Cl42 O46 109.04(10) . . ?
O44 Cl42 O46 108.63(10) . . ?
O45 Cl42 O43 109.98(10) . . ?
O45 Cl42 O44 110.24(11) . . ?
O45 Cl42 O46 109.95(11) . . ?
O48 Cl47 O49 109.80(9) . . ?
O48 Cl47 O50 109.17(9) . . ?
O49 Cl47 O50 108.84(9) . . ?
O51 Cl47 O48 109.74(9) . . ?
O51 Cl47 O49 109.99(9) . . ?
O51 Cl47 O50 109.27(9) . . ?
H52A O52 H52B 106(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 O43 0.91(3) 2.07(3) 2.976(3) 172(3) .
O52 H52B O46 0.94(3) 2.14(3) 3.072(3) 172(3) 3_666

