#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:42:39 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/99/7039986.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7039986
loop_
_publ_author_name
'Gardinier, James R.'
'Treleven, Alex R.'
'Meise, Kristin J.'
'Lindeman, Sergey V.'
_publ_section_title
;
 Accessing spin-crossover behaviour in iron(ii) complexes of N-confused
 scorpionate ligands.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12639
_journal_page_last               12643
_journal_paper_doi               10.1039/c6dt01898j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C34 H32 Fe N12 O4 S2, B F4, 2(B0.5 F1.37), 2(C2 H3 N), 1.26(F)'
_chemical_formula_sum            'C38 H38 B2 F8 Fe N14 O4 S2'
_chemical_formula_weight         1048.41
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-02-22
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-14 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3163(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4741(4)
_cell_length_b                   17.7632(3)
_cell_length_c                   10.49352(18)
_cell_measurement_reflns_used    10831
_cell_measurement_temperature    99.8(4)
_cell_measurement_theta_max      29.2190
_cell_measurement_theta_min      2.8910
_cell_volume                     4368.21(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details
;
  1 omega -100.00  -55.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5916  178.0000   30.0000 45

  2 omega  -20.00   30.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5916  -99.0000  150.0000 50

  3 omega   34.00  100.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6697 -178.0000  120.0000 66

  4 omega  -35.00   93.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6697   19.0000 -150.0000 128

  5 omega  -88.00   15.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5916  -37.0000 -120.0000 103

  6 omega  -64.00  -25.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6697  -37.0000 -180.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0022449000
_diffrn_orient_matrix_UB_12      -0.0233651000
_diffrn_orient_matrix_UB_13      -0.0548882000
_diffrn_orient_matrix_UB_21      -0.0264026000
_diffrn_orient_matrix_UB_22      -0.0141520000
_diffrn_orient_matrix_UB_23      0.0193404000
_diffrn_orient_matrix_UB_31      -0.0146168000
_diffrn_orient_matrix_UB_32      0.0291371000
_diffrn_orient_matrix_UB_33      -0.0345972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24870
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         2.85
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.5237
_exptl_crystal_size_mid          0.3004
_exptl_crystal_size_min          0.1559
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.065
_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     342
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0390
_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)+(0.0348P)²+8.5278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                4575
_reflns_number_total             5524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01898j2.cif
_cod_data_source_block           2_2CH3CN_TsL_BF4
_cod_depositor_comments
'Adding full bibliography for 7039984--7039987.cif.'
_cod_database_code               7039986
_chemical_oxdiff_formula         'C34 H32 N12 S2 O4 Fe B2 F8 C H3 N'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(N7) = Uiso(N7A)
Uiso(F4) = Uiso(F7) = Uiso(F3)
3. Same fragment restrains
{N7, C18, C19} sigma for 1-2: 0.02, 1-3: 0.04
as
{N7A, C18A, C19A}
4. Others
 Sof(N7A)=Sof(C18A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(N7)=Sof(C18)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(F7)=1-FVAR(2)
 Sof(F8)=Sof(F9)=0.5*(1-FVAR(3))
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=0.5*FVAR(3)
 Fixed Sof: B2(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12),
 C13(H13), C15(H15), C16(H16)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F)
;
_olex2_date_sample_data_collection 2016-02-20
_olex2_date_sample_submission    2016-02-19
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.7500 0.7500 0.5000 0.01489(9) Uani 1 d . . 2 S T P
S1 S 0.732980(18) 0.56319(3) 0.24102(4) 0.01824(11) Uani 1 d . . 1 . . .
O1 O 0.70493(6) 0.50378(8) 0.17093(13) 0.0271(3) Uani 1 d . . 1 . . .
O2 O 0.74762(6) 0.63119(7) 0.17985(12) 0.0237(3) Uani 1 d . . 1 . . .
N22 N 0.62399(6) 0.78264(8) 0.50468(14) 0.0159(3) Uani 1 d . . 1 . . .
N21 N 0.67356(6) 0.81149(8) 0.46426(14) 0.0161(3) Uani 1 d . . 1 . . .
N12 N 0.66133(6) 0.71329(8) 0.68691(14) 0.0159(3) Uani 1 d . . 1 . . .
N11 N 0.71885(6) 0.71766(8) 0.67785(14) 0.0161(3) Uani 1 d . . 1 . . .
N2 N 0.68873(6) 0.64869(8) 0.42563(13) 0.0152(3) Uani 1 d . . 1 . . .
N1 N 0.68555(6) 0.58481(8) 0.35207(14) 0.0179(3) Uani 1 d . . 1 . . .
C4 C 0.62407(7) 0.71071(10) 0.57156(16) 0.0150(3) Uani 1 d . . 1 . . .
H4 H 0.5844 0.7011 0.5974 0.018 Uiso 1 calc . . 1 R . .
C23 C 0.57845(7) 0.82232(10) 0.45812(17) 0.0205(4) Uani 1 d . . 1 . . .
H23 H 0.5396 0.8123 0.4723 0.025 Uiso 1 calc . . 1 R . .
C22 C 0.59882(8) 0.87978(11) 0.38648(18) 0.0233(4) Uani 1 d . . 1 . . .
H22 H 0.5772 0.9176 0.3416 0.028 Uiso 1 calc . . 1 R . .
C21 C 0.65783(8) 0.87110(10) 0.39326(17) 0.0193(4) Uani 1 d . . 1 . . .
H21 H 0.6835 0.9033 0.3527 0.023 Uiso 1 calc . . 1 R . .
C13 C 0.64760(8) 0.70346(10) 0.80911(17) 0.0202(4) Uani 1 d . . 1 . . .
H13 H 0.6102 0.6986 0.8384 0.024 Uiso 1 calc . . 1 R . .
C12 C 0.69781(8) 0.70180(11) 0.88282(17) 0.0210(4) Uani 1 d . . 1 . . .
H12 H 0.7024 0.6958 0.9728 0.025 Uiso 1 calc . . 1 R . .
C11 C 0.74081(8) 0.71083(10) 0.79706(16) 0.0186(4) Uani 1 d . . 1 . . .
H11 H 0.7805 0.7119 0.8208 0.022 Uiso 1 calc . . 1 R . .
C3 C 0.63991(7) 0.64765(10) 0.48485(16) 0.0161(3) Uani 1 d . . 1 . . .
C2 C 0.60601(8) 0.58513(11) 0.4519(2) 0.0246(4) Uani 1 d . . 1 . . .
H2 H 0.5699 0.5726 0.4826 0.030 Uiso 1 calc . . 1 R . .
C1 C 0.63590(8) 0.54607(11) 0.3662(2) 0.0251(4) Uani 1 d . . 1 . . .
H1 H 0.6245 0.5007 0.3242 0.030 Uiso 1 calc . . 1 R . .
C31 C 0.79282(7) 0.52703(10) 0.32684(16) 0.0167(3) Uani 1 d . . 1 . . .
C32 C 0.84609(8) 0.55614(10) 0.30366(17) 0.0198(4) Uani 1 d . . 1 . . .
H32 H 0.8496 0.6005 0.2542 0.024 Uiso 1 calc . . 1 R . .
C33 C 0.89403(8) 0.51874(11) 0.35460(18) 0.0225(4) Uani 1 d . . 1 . . .
H33 H 0.9308 0.5378 0.3395 0.027 Uiso 1 calc . . 1 R . .
C34 C 0.88923(8) 0.45393(11) 0.42737(19) 0.0235(4) Uani 1 d . . 1 . . .
C35 C 0.83506(8) 0.42749(11) 0.45266(18) 0.0223(4) Uani 1 d . . 1 . . .
H35 H 0.8315 0.3843 0.5050 0.027 Uiso 1 calc . . 1 R . .
C36 C 0.78659(8) 0.46339(10) 0.40241(16) 0.0190(4) Uani 1 d . . 1 . . .
H36 H 0.7497 0.4450 0.4191 0.023 Uiso 1 calc . . 1 R . .
C37 C 0.94169(9) 0.41253(13) 0.4780(2) 0.0377(5) Uani 1 d . . 1 . . .
H37a H 0.9458 0.4181 0.5710 0.057 Uiso 1 calc . . 1 GR . .
H37b H 0.9754 0.4335 0.4399 0.057 Uiso 1 calc . . 1 GR . .
H37c H 0.9381 0.3590 0.4561 0.057 Uiso 1 calc . . 1 GR . .
F1 F 0.49078(5) 0.74737(7) 0.64145(12) 0.0327(3) Uani 1 d . . 1 . . .
F2 F 0.54781(8) 0.83451(10) 0.73452(14) 0.0663(5) Uani 1 d . . 1 . . .
B1 B 0.5000 0.79182(18) 0.7500 0.0276(7) Uani 1 d . . 2 S T P
F3 F 0.5523(3) 0.5935(3) 0.7424(6) 0.0241(5) Uiso 0.343(3) d A -1 1 . . .
F4 F 0.46331(16) 0.5963(2) 0.8198(4) 0.0241(5) Uiso 0.343(3) d A -1 1 . . .
F5 F 0.50524(18) 0.48622(15) 0.7682(5) 0.0203(8) Uiso 0.343(3) d A -1 1 . . .
F6 F 0.47279(17) 0.5686(2) 0.6101(3) 0.0332(10) Uiso 0.343(3) d A -1 1 . . .
B2 B 0.4982(3) 0.56085(18) 0.7337(5) 0.0179(8) Uiso 0.50 d A -1 1 . . .
N7 N 0.6147(2) 0.7310(3) 0.1770(5) 0.0416(7) Uiso 0.573(5) d B 1 1 D . .
C18 C 0.5953(2) 0.6806(3) 0.1259(5) 0.0261(10) Uani 0.573(5) d B 1 1 D . .
C19 C 0.5738(2) 0.6121(2) 0.0635(4) 0.0411(12) Uani 0.573(5) d B 1 1 D . .
H19a H 0.5490 0.6253 -0.0114 0.062 Uiso 0.573(5) calc B 1 1 GR . .
H19b H 0.5521 0.5829 0.1233 0.062 Uiso 0.573(5) calc B 1 1 GR . .
H19c H 0.6060 0.5819 0.0367 0.062 Uiso 0.573(5) calc B 1 1 GR . .
N7A N 0.6230(3) 0.7371(4) 0.1501(7) 0.0416(7) Uiso 0.427(5) d B 2 1 D . .
C18A C 0.5810(2) 0.7062(4) 0.1486(7) 0.0274(14) Uani 0.427(5) d B 2 1 D . .
C19A C 0.5256(2) 0.6706(3) 0.1371(5) 0.0374(15) Uani 0.427(5) d B 2 1 D . .
H19d H 0.5140 0.6638 0.0466 0.056 Uiso 0.427(5) calc B 2 1 GR . .
H19e H 0.4977 0.7024 0.1774 0.056 Uiso 0.427(5) calc B 2 1 GR . .
H19f H 0.5276 0.6215 0.1795 0.056 Uiso 0.427(5) calc B 2 1 GR . .
F7 F 0.5479(3) 0.6024(4) 0.7294(7) 0.0241(5) Uiso 0.315(7) d A 2 1 . . .
F8 F 0.4916(4) 0.4991(6) 0.6750(12) 0.037(2) Uiso 0.157(3) d A -2 1 . . .
F9 F 0.5108(4) 0.5309(6) 0.8844(9) 0.037(2) Uiso 0.157(3) d A -2 1 . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-33 0 -1 0.0955 -33.0000 -0.0000 -1.0000 0.1290 0.8519 0.5170
33 0 1 0.0605 33.0000 0.0000 1.0000 -0.1290 -0.8519 -0.5170
9 12 12 0.0756 8.9999 11.9999 11.9999 -0.9592 -0.1754 -0.1971
-7 -5 -14 0.1088 -6.9999 -4.9999 -13.9999 0.9010 -0.0152 0.4410
9 -13 12 0.1422 9.0000 -13.0001 12.0000 -0.3751 0.1784 -0.9255
24 -17 1 0.1819 24.0001 -17.0000 1.0000 0.2884 -0.3737 -0.8807
-29 10 -3 0.1396 -29.0000 10.0000 -3.0000 -0.0039 0.5661 0.8191
20 20 0 0.1989 20.0000 20.0001 -0.0000 -0.5122 -0.8111 0.2904
-15 12 -11 0.1623 -15.0000 12.0001 -11.0000 0.3571 0.0135 0.9495
-17 -21 -2 0.2268 -17.0000 -21.0001 -2.0000 0.6386 0.7074 -0.2942
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
N21 Fe1 N21 179.998(1) . 7_666
N21 Fe1 N11 87.92(5) . .
N21 Fe1 N11 92.08(5) . 7_666
N21 Fe1 N11 92.08(5) 7_666 .
N21 Fe1 N11 87.92(5) 7_666 7_666
N21 Fe1 N2 99.00(5) 7_666 .
N21 Fe1 N2 81.00(5) 7_666 7_666
N21 Fe1 N2 99.00(5) . 7_666
N21 Fe1 N2 81.00(5) . .
N11 Fe1 N11 179.999(2) 7_666 .
N11 Fe1 N2 81.54(5) . .
N11 Fe1 N2 98.46(5) . 7_666
N11 Fe1 N2 81.54(5) 7_666 7_666
N11 Fe1 N2 98.46(5) 7_666 .
N2 Fe1 N2 179.999(1) . 7_666
O1 S1 N1 102.68(8) . .
O1 S1 C31 109.12(8) . .
O2 S1 O1 120.89(8) . .
O2 S1 N1 107.62(8) . .
O2 S1 C31 109.73(8) . .
N1 S1 C31 105.57(8) . .
N21 N22 C4 120.17(13) . .
C23 N22 N21 111.37(14) . .
C23 N22 C4 127.71(14) . .
N22 N21 Fe1 118.81(11) . .
C21 N21 Fe1 135.48(12) . .
C21 N21 N22 105.00(14) . .
N11 N12 C4 119.70(13) . .
C13 N12 N11 111.45(14) . .
C13 N12 C4 128.42(14) . .
N12 N11 Fe1 118.06(10) . .
C11 N11 Fe1 135.79(12) . .
C11 N11 N12 105.13(14) . .
N1 N2 Fe1 144.41(11) . .
C3 N2 Fe1 111.87(11) . .
C3 N2 N1 103.32(14) . .
N2 N1 S1 123.75(12) . .
C1 N1 S1 123.74(13) . .
C1 N1 N2 111.95(14) . .
N22 C4 H4 107.7 . .
N22 C4 C3 110.80(14) . .
N12 C4 N22 110.95(14) . .
N12 C4 H4 107.7 . .
N12 C4 C3 111.70(13) . .
C3 C4 H4 107.7 . .
N22 C23 H23 126.5 . .
N22 C23 C22 107.08(16) . .
C22 C23 H23 126.5 . .
C23 C22 H22 127.2 . .
C23 C22 C21 105.52(16) . .
C21 C22 H22 127.2 . .
N21 C21 C22 111.03(16) . .
N21 C21 H21 124.5 . .
C22 C21 H21 124.5 . .
N12 C13 H13 126.5 . .
N12 C13 C12 107.06(15) . .
C12 C13 H13 126.5 . .
C13 C12 H12 127.4 . .
C13 C12 C11 105.24(16) . .
C11 C12 H12 127.4 . .
N11 C11 C12 111.12(16) . .
N11 C11 H11 124.4 . .
C12 C11 H11 124.4 . .
N2 C3 C4 121.37(15) . .
N2 C3 C2 112.79(16) . .
C2 C3 C4 125.77(15) . .
C3 C2 H2 127.4 . .
C1 C2 C3 105.11(16) . .
C1 C2 H2 127.4 . .
N1 C1 H1 126.6 . .
C2 C1 N1 106.83(16) . .
C2 C1 H1 126.6 . .
C32 C31 S1 118.60(14) . .
C32 C31 C36 121.82(16) . .
C36 C31 S1 118.95(13) . .
C31 C32 H32 120.9 . .
C33 C32 C31 118.25(17) . .
C33 C32 H32 120.9 . .
C32 C33 H33 119.4 . .
C32 C33 C34 121.24(17) . .
C34 C33 H33 119.4 . .
C33 C34 C35 119.15(17) . .
C33 C34 C37 120.54(18) . .
C35 C34 C37 120.30(18) . .
C34 C35 H35 119.6 . .
C36 C35 C34 120.75(17) . .
C36 C35 H35 119.6 . .
C31 C36 H36 120.6 . .
C35 C36 C31 118.71(16) . .
C35 C36 H36 120.6 . .
C34 C37 H37a 109.5 . .
C34 C37 H37b 109.5 . .
C34 C37 H37c 109.5 . .
H37a C37 H37b 109.5 . .
H37a C37 H37c 109.5 . .
H37b C37 H37c 109.5 . .
F1 B1 F1 110.9(2) . 2_656
F2 B1 F1 108.71(9) . 2_656
F2 B1 F1 108.71(9) 2_656 .
F2 B1 F1 107.82(8) 2_656 2_656
F2 B1 F1 107.82(8) . .
F2 B1 F2 112.9(3) . 2_656
F3 B2 F4 109.5(4) . .
F3 B2 F6 110.9(5) . .
F5 B2 F3 106.8(5) . .
F5 B2 F4 109.1(4) . .
F5 B2 F6 112.0(4) . .
F6 B2 F4 108.5(4) . .
N7 C18 C19 175.6(6) . .
N7A C18A C19A 175.0(8) . .
C18A C19A H19d 109.5 . .
C18A C19A H19e 109.5 . .
C18A C19A H19f 109.5 . .
H19d C19A H19e 109.5 . .
H19d C19A H19f 109.5 . .
H19e C19A H19f 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N21 2.1156(14) .
Fe1 N21 2.1156(14) 7_666
Fe1 N11 2.1227(14) 7_666
Fe1 N11 2.1227(14) .
Fe1 N2 2.4055(14) .
Fe1 N2 2.4056(14) 7_666
S1 O1 1.4255(14) .
S1 O2 1.4194(14) .
S1 N1 1.7015(15) .
S1 C31 1.7464(18) .
N22 N21 1.3614(19) .
N22 C4 1.458(2) .
N22 C23 1.348(2) .
N21 C21 1.334(2) .
N12 N11 1.3611(19) .
N12 C4 1.453(2) .
N12 C13 1.351(2) .
N11 C11 1.331(2) .
N2 N1 1.372(2) .
N2 C3 1.335(2) .
N1 C1 1.369(2) .
C4 H4 1.0000 .
C4 C3 1.503(2) .
C23 H23 0.9500 .
C23 C22 1.370(3) .
C22 H22 0.9500 .
C22 C21 1.391(3) .
C21 H21 0.9500 .
C13 H13 0.9500 .
C13 C12 1.372(3) .
C12 H12 0.9500 .
C12 C11 1.400(2) .
C11 H11 0.9500 .
C3 C2 1.398(3) .
C2 H2 0.9500 .
C2 C1 1.362(3) .
C1 H1 0.9500 .
C31 C32 1.388(2) .
C31 C36 1.393(2) .
C32 H32 0.9500 .
C32 C33 1.387(3) .
C33 H33 0.9500 .
C33 C34 1.390(3) .
C34 C35 1.395(3) .
C34 C37 1.505(3) .
C35 H35 0.9500 .
C35 C36 1.382(3) .
C36 H36 0.9500 .
C37 H37a 0.9800 .
C37 H37b 0.9800 .
C37 H37c 0.9800 .
F1 B1 1.393(2) .
F2 B1 1.372(2) .
B1 F1 1.393(2) 2_656
B1 F2 1.372(2) 2_656
F3 B2 1.393(9) .
F4 B2 1.404(7) .
F5 B2 1.382(4) .
F6 B2 1.402(6) .
N7 C18 1.126(6) .
C18 C19 1.459(6) .
C19 H19a 0.9800 .
C19 H19b 0.9800 .
C19 H19c 0.9800 .
N7A C18A 1.128(8) .
C18A C19A 1.444(7) .
C19A H19d 0.9800 .
C19A H19e 0.9800 .
C19A H19f 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Fe1 N21 C21 C22 168.82(13) .
Fe1 N11 C11 C12 167.85(13) .
Fe1 N2 N1 S1 -16.7(3) .
Fe1 N2 N1 C1 171.55(15) .
Fe1 N2 C3 C4 8.59(19) .
Fe1 N2 C3 C2 -174.33(12) .
S1 N1 C1 C2 -172.29(14) .
S1 C31 C32 C33 -168.80(14) .
S1 C31 C36 C35 169.16(14) .
O1 S1 N1 N2 -166.59(14) .
O1 S1 N1 C1 4.22(17) .
O1 S1 C31 C32 120.63(15) .
O1 S1 C31 C36 -50.49(16) .
O2 S1 N1 N2 -38.01(16) .
O2 S1 N1 C1 132.80(16) .
O2 S1 C31 C32 -13.92(16) .
O2 S1 C31 C36 174.96(13) .
N22 N21 C21 C22 -0.9(2) .
N22 C4 C3 N2 56.2(2) .
N22 C4 C3 C2 -120.47(19) .
N22 C23 C22 C21 0.4(2) .
N21 Fe1 N21 N22 64(25) 7_666
N21 Fe1 N21 C21 -105(25) 7_666
N21 Fe1 N11 N12 28.40(12) .
N21 Fe1 N11 N12 -151.59(12) 7_666
N21 Fe1 N11 C11 41.97(18) 7_666
N21 Fe1 N11 C11 -138.04(18) .
N21 Fe1 N2 N1 139.43(19) .
N21 Fe1 N2 N1 -40.57(19) 7_666
N21 Fe1 N2 C3 130.41(12) 7_666
N21 Fe1 N2 C3 -49.59(12) .
N21 N22 C4 N12 58.96(19) .
N21 N22 C4 C3 -65.72(19) .
N21 N22 C23 C22 -1.0(2) .
N12 N11 C11 C12 0.2(2) .
N12 C4 C3 N2 -68.0(2) .
N12 C4 C3 C2 115.28(19) .
N12 C13 C12 C11 -0.2(2) .
N11 Fe1 N21 N22 -36.66(12) .
N11 Fe1 N21 N22 143.34(12) 7_666
N11 Fe1 N21 C21 154.66(17) .
N11 Fe1 N21 C21 -25.34(17) 7_666
N11 Fe1 N11 N12 134(100) 7_666
N11 Fe1 N11 C11 -33(100) 7_666
N11 Fe1 N2 N1 -131.34(19) .
N11 Fe1 N2 N1 48.66(19) 7_666
N11 Fe1 N2 C3 39.63(12) .
N11 Fe1 N2 C3 -140.37(12) 7_666
N11 N12 C4 N22 -69.27(19) .
N11 N12 C4 C3 54.9(2) .
N11 N12 C13 C12 0.4(2) .
N2 Fe1 N21 N22 -134.91(12) 7_666
N2 Fe1 N21 N22 45.09(12) .
N2 Fe1 N21 C21 56.42(17) 7_666
N2 Fe1 N21 C21 -123.58(17) .
N2 Fe1 N11 N12 -52.81(12) .
N2 Fe1 N11 N12 127.19(12) 7_666
N2 Fe1 N11 C11 140.75(18) .
N2 Fe1 N11 C11 -39.25(18) 7_666
N2 Fe1 N2 N1 -34(15) 7_666
N2 Fe1 N2 C3 137(15) 7_666
N2 N1 C1 C2 -0.5(2) .
N2 C3 C2 C1 -0.6(2) .
N1 S1 C31 C32 -129.63(14) .
N1 S1 C31 C36 59.25(15) .
N1 N2 C3 C4 -176.79(15) .
N1 N2 C3 C2 0.29(19) .
C4 N22 N21 Fe1 0.15(19) .
C4 N22 N21 C21 171.96(15) .
C4 N22 C23 C22 -170.89(16) .
C4 N12 N11 Fe1 16.28(19) .
C4 N12 N11 C11 -173.47(15) .
C4 N12 C13 C12 172.72(16) .
C4 C3 C2 C1 176.32(17) .
C23 N22 N21 Fe1 -170.64(12) .
C23 N22 N21 C21 1.16(19) .
C23 N22 C4 N12 -131.90(17) .
C23 N22 C4 C3 103.42(19) .
C23 C22 C21 N21 0.4(2) .
C13 N12 N11 Fe1 -170.63(12) .
C13 N12 N11 C11 -0.38(19) .
C13 N12 C4 N22 118.94(18) .
C13 N12 C4 C3 -116.88(19) .
C13 C12 C11 N11 0.0(2) .
C3 N2 N1 S1 171.92(12) .
C3 N2 N1 C1 0.15(19) .
C3 C2 C1 N1 0.7(2) .
C31 S1 N1 N2 79.13(15) .
C31 S1 N1 C1 -110.06(16) .
C31 C32 C33 C34 -0.2(3) .
C32 C31 C36 C35 -1.7(3) .
C32 C33 C34 C35 -2.0(3) .
C32 C33 C34 C37 177.82(19) .
C33 C34 C35 C36 2.4(3) .
C34 C35 C36 C31 -0.6(3) .
C36 C31 C32 C33 2.0(3) .
C37 C34 C35 C36 -177.42(19) .
