#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:18:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179446 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/43/4334390.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_4334390
loop_
_publ_author_name
'Julia R. Khusnutdinova'
'Jia Luo'
'Nigam P. Rath'
'Liviu M. Mirica'
_publ_section_title
;
 Late First-Row Transition Metal Complexes of a Tetradentate Pyridinophane
 Ligand: Electronic Properties and Reactivity Implications
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3920
_journal_page_last               3932
_journal_paper_doi               10.1021/ic400260z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'6(C24 H38 Fe N4 O2), 0.33(C12 H18 N6), 2(C H4 O), 6(C F3 O3 S)'
_chemical_formula_sum            'C156 H242 F18 Fe6 N26 O32 S6'
_chemical_formula_weight         3863.20
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.5337(7)
_cell_length_b                   22.5337(7)
_cell_length_c                   30.5300(11)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.19
_cell_volume                     13425.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            98518
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         1.694
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.8890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             6090
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0653P)²+63.2374P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5550
_reflns_number_total             6864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic400260z_si_002_01.cif
_cod_data_source_block           l19511
_cod_original_cell_volume        13425.2(10)
_cod_database_code               4334390
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.934
_shelxl_version_number           2012-6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.20230(2) 0.94605(2) 0.15472(2) 0.02467(12) Uani 1 1 d . U . . .
O1 O 0.16262(10) 1.00146(10) 0.15865(6) 0.0304(4) Uani 1 1 d . . . . .
O2 O 0.12323(10) 0.86173(11) 0.14654(6) 0.0363(4) Uani 1 1 d . U . . .
N1 N 0.29858(11) 1.03624(11) 0.16150(7) 0.0250(4) Uani 1 1 d . . . . .
N2 N 0.26628(12) 0.90127(11) 0.15423(7) 0.0284(5) Uani 1 1 d . . . . .
N3 N 0.23314(11) 0.94988(11) 0.22753(7) 0.0253(4) Uani 1 1 d . . . . .
N4 N 0.25038(12) 0.96365(11) 0.08424(7) 0.0301(5) Uani 1 1 d . . . . .
C1 C 0.34008(14) 1.06483(13) 0.12721(8) 0.0277(5) Uani 1 1 d . . . . .
C2 C 0.39842(14) 1.12886(14) 0.13069(9) 0.0326(6) Uani 1 1 d . . . . .
H2 H 0.4273 1.1496 0.1061 0.039 Uiso 1 1 calc R U . . .
C3 C 0.41370(15) 1.16217(14) 0.17106(10) 0.0350(6) Uani 1 1 d . . . . .
H3 H 0.4525 1.2067 0.1741 0.042 Uiso 1 1 calc R U . . .
C4 C 0.37155(15) 1.12965(14) 0.20692(9) 0.0307(6) Uani 1 1 d . . . . .
H4 H 0.3824 1.1507 0.2350 0.037 Uiso 1 1 calc R U . . .
C5 C 0.31383(13) 1.06639(13) 0.20100(8) 0.0251(5) Uani 1 1 d . . . . .
C6 C 0.26375(14) 1.02498(13) 0.23682(8) 0.0268(5) Uani 1 1 d . . . . .
H6A H 0.2877 1.0361 0.2654 0.032 Uiso 1 1 calc R U . . .
H6B H 0.2270 1.0368 0.2384 0.032 Uiso 1 1 calc R U . . .
C7 C 0.28867(14) 0.93203(14) 0.23081(8) 0.0288(5) Uani 1 1 d . . . . .
H7A H 0.2811 0.9042 0.2575 0.035 Uiso 1 1 calc R U . . .
H7B H 0.3333 0.9748 0.2341 0.035 Uiso 1 1 calc R U . . .
C8 C 0.29234(15) 0.89280(15) 0.19164(9) 0.0317(6) Uani 1 1 d . . . . .
C9 C 0.32656(19) 0.85598(19) 0.19215(11) 0.0459(8) Uani 1 1 d . . . . .
H9 H 0.3434 0.8483 0.2188 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3356(2) 0.8306(2) 0.15298(12) 0.0567(10) Uani 1 1 d . . . . .
H10 H 0.3578 0.8042 0.1527 0.068 Uiso 1 1 calc R U . . .
C11 C 0.31233(18) 0.84397(19) 0.11396(11) 0.0475(8) Uani 1 1 d . . . . .
H11 H 0.3205 0.8290 0.0867 0.057 Uiso 1 1 calc R U . . .
C12 C 0.27718(15) 0.87935(15) 0.11576(9) 0.0335(6) Uani 1 1 d . . . . .
C13 C 0.24974(16) 0.89803(14) 0.07627(8) 0.0325(6) Uani 1 1 d . . . . .
H13A H 0.2783 0.9029 0.0504 0.039 Uiso 1 1 calc R U . . .
H13B H 0.2023 0.8611 0.0702 0.039 Uiso 1 1 calc R U . . .
C14 C 0.32373(15) 1.02054(15) 0.08687(9) 0.0365(7) Uani 1 1 d . . . . .
H14A H 0.3343 1.0499 0.0606 0.044 Uiso 1 1 calc R U . . .
H14B H 0.3539 1.0003 0.0863 0.044 Uiso 1 1 calc R U . . .
C15 C 0.17440(15) 0.90580(15) 0.25919(8) 0.0313(6) Uani 1 1 d . . . . .
C16 C 0.19632(17) 0.92457(16) 0.30716(9) 0.0375(7) Uani 1 1 d . . . . .
H16A H 0.2380 0.9223 0.3127 0.056 Uiso 1 1 calc R U . . .
H16B H 0.1596 0.8922 0.3265 0.056 Uiso 1 1 calc R U . . .
H16C H 0.2054 0.9711 0.3130 0.056 Uiso 1 1 calc R U . . .
C17 C 0.11322(15) 0.91556(16) 0.24950(10) 0.0373(7) Uani 1 1 d . . . . .
H17A H 0.1275 0.9643 0.2518 0.056 Uiso 1 1 calc R U . . .
H17B H 0.0766 0.8893 0.2707 0.056 Uiso 1 1 calc R U . . .
H17C H 0.0964 0.8993 0.2198 0.056 Uiso 1 1 calc R U . . .
C18 C 0.15143(17) 0.83016(15) 0.25126(10) 0.0385(7) Uani 1 1 d . . . . .
H18A H 0.1423 0.8198 0.2200 0.058 Uiso 1 1 calc R U . . .
H18B H 0.1096 0.8013 0.2680 0.058 Uiso 1 1 calc R U . . .
H18C H 0.1877 0.8210 0.2607 0.058 Uiso 1 1 calc R U . . .
C19 C 0.21140(17) 0.97769(15) 0.04835(9) 0.0360(7) Uani 1 1 d . . . . .
C20 C 0.13523(17) 0.92349(16) 0.05023(10) 0.0400(7) Uani 1 1 d . . . . .
H20A H 0.1294 0.8786 0.0428 0.060 Uiso 1 1 calc R U . . .
H20B H 0.1098 0.9353 0.0292 0.060 Uiso 1 1 calc R U . . .
H20C H 0.1177 0.9220 0.0798 0.060 Uiso 1 1 calc R U . . .
C21 C 0.2391(2) 0.97631(17) 0.00218(9) 0.0476(9) Uani 1 1 d . . . . .
H21A H 0.2885 1.0085 0.0012 0.071 Uiso 1 1 calc R U . . .
H21B H 0.2159 0.9895 -0.0197 0.071 Uiso 1 1 calc R U . . .
H21C H 0.2302 0.9300 -0.0042 0.071 Uiso 1 1 calc R U . . .
C22 C 0.21959(19) 1.04817(16) 0.05698(9) 0.0432(8) Uani 1 1 d . . . . .
H22A H 0.2092 1.0514 0.0878 0.065 Uiso 1 1 calc R U . . .
H22B H 0.1880 1.0546 0.0382 0.065 Uiso 1 1 calc R U . . .
H22C H 0.2668 1.0837 0.0506 0.065 Uiso 1 1 calc R U . . .
C23 C 0.09468(17) 0.98602(18) 0.15517(11) 0.0438(7) Uani 1 1 d . . . . .
H23A H 0.0655 0.9373 0.1482 0.066 Uiso 1 1 calc R U . . .
H23B H 0.0908 1.0138 0.1319 0.066 Uiso 1 1 calc R U . . .
H23C H 0.0799 0.9961 0.1830 0.066 Uiso 1 1 calc R U . . .
C24 C 0.10045(17) 0.79784(16) 0.13476(11) 0.0433(7) Uani 1 1 d . U . . .
H24A H 0.0786 0.7898 0.1059 0.065 Uiso 1 1 calc R U . . .
H24B H 0.0670 0.7670 0.1563 0.065 Uiso 1 1 calc R U . . .
H24C H 0.1388 0.7891 0.1332 0.065 Uiso 1 1 calc R U . . .
S1 S 0.43410(3) 1.16747(4) -0.00347(2) 0.02835(16) Uani 1 1 d . . . . .
F1 F 0.52529(12) 1.29784(10) -0.00807(8) 0.0619(6) Uani 1 1 d . . . . .
F2 F 0.52996(13) 1.24794(11) 0.05143(8) 0.0691(7) Uani 1 1 d . . . . .
F3 F 0.56758(11) 1.23077(13) -0.00881(11) 0.0805(9) Uani 1 1 d . . . . .
O3 O 0.43847(11) 1.10952(10) 0.01247(7) 0.0374(5) Uani 1 1 d . . . . .
O4 O 0.38998(13) 1.18427(14) 0.02109(8) 0.0503(6) Uani 1 1 d . . . . .
O5 O 0.42785(13) 1.16952(13) -0.05023(7) 0.0461(6) Uani 1 1 d . . . . .
C25 C 0.51862(18) 1.23956(16) 0.00828(13) 0.0458(8) Uani 1 1 d . . . . .
N1S N 0.316(2) 0.6777(18) 0.1661(4) 0.116(8) Uani 0.3333 1 d D U P A -1
C1S C 0.325(2) 0.6728(12) 0.1277(4) 0.116(8) Uani 0.3333 1 d D U P A -1
C2S C 0.3340(9) 0.6396(7) 0.0881(3) 0.062(3) Uani 0.3333 1 d D U P A -1
H2S1 H 0.3825 0.6539 0.0847 0.092 Uiso 0.3333 1 calc R U P A -1
H2S2 H 0.3181 0.6534 0.0622 0.092 Uiso 0.3333 1 calc R U P A -1
H2S3 H 0.3072 0.5897 0.0914 0.092 Uiso 0.3333 1 calc R U P A -1
O2S O 0.0000 1.0000 0.0519(7) 0.188(8) Uani 0.5001 3 d DS TU P B 1
O2S' O 0.0000 1.0000 0.0000 0.223(8) Uani 1 6 d DS TU P B 2
C3S C -0.0546(17) 1.0122(13) 0.0278(6) 0.176(8) Uani 0.3333 1 d D U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Fe1 O1 99.05(9) . .
O2 Fe1 N1 173.28(10) . .
O1 Fe1 N1 87.44(9) . .
O2 Fe1 N2 92.55(10) . .
O1 Fe1 N2 168.26(9) . .
N1 Fe1 N2 81.02(9) . .
O2 Fe1 N3 106.43(8) . .
O1 Fe1 N3 98.53(8) . .
N1 Fe1 N3 74.09(8) . .
N2 Fe1 N3 76.31(8) . .
O2 Fe1 N4 100.06(8) . .
O1 Fe1 N4 106.27(8) . .
N1 Fe1 N4 76.27(8) . .
N2 Fe1 N4 73.15(9) . .
N3 Fe1 N4 140.08(8) . .
C23 O1 Fe1 131.39(19) . .
C24 O2 Fe1 143.7(2) . .
C1 N1 C5 121.3(2) . .
C1 N1 Fe1 121.44(17) . .
C5 N1 Fe1 117.03(17) . .
C8 N2 C12 121.2(3) . .
C8 N2 Fe1 120.60(18) . .
C12 N2 Fe1 118.1(2) . .
C7 N3 C6 108.4(2) . .
C7 N3 C15 110.5(2) . .
C6 N3 C15 111.8(2) . .
C7 N3 Fe1 109.24(15) . .
C6 N3 Fe1 100.57(14) . .
C15 N3 Fe1 115.73(16) . .
C13 N4 C14 108.4(2) . .
C13 N4 C19 111.4(2) . .
C14 N4 C19 111.2(2) . .
C13 N4 Fe1 101.93(15) . .
C14 N4 Fe1 108.19(15) . .
C19 N4 Fe1 115.19(18) . .
N1 C1 C2 120.8(2) . .
N1 C1 C14 116.1(2) . .
C2 C1 C14 122.7(2) . .
C1 C2 C3 118.6(3) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C4 C3 C2 119.5(3) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C5 C4 C3 118.9(2) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C5 C4 120.8(2) . .
N1 C5 C6 114.5(2) . .
C4 C5 C6 124.8(2) . .
N3 C6 C5 109.8(2) . .
N3 C6 H6A 109.7 . .
C5 C6 H6A 109.7 . .
N3 C6 H6B 109.7 . .
C5 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
N3 C7 C8 113.6(2) . .
N3 C7 H7A 108.8 . .
C8 C7 H7A 108.8 . .
N3 C7 H7B 108.8 . .
C8 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
N2 C8 C9 120.6(3) . .
N2 C8 C7 115.7(2) . .
C9 C8 C7 123.3(3) . .
C10 C9 C8 118.6(3) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
C9 C10 C11 120.0(3) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 118.6(3) . .
C12 C11 H11 120.7 . .
C10 C11 H11 120.7 . .
N2 C12 C11 120.7(3) . .
N2 C12 C13 114.9(3) . .
C11 C12 C13 124.4(3) . .
N4 C13 C12 110.1(2) . .
N4 C13 H13A 109.6 . .
C12 C13 H13A 109.6 . .
N4 C13 H13B 109.6 . .
C12 C13 H13B 109.6 . .
H13A C13 H13B 108.1 . .
N4 C14 C1 114.1(2) . .
N4 C14 H14A 108.7 . .
C1 C14 H14A 108.7 . .
N4 C14 H14B 108.7 . .
C1 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
C17 C15 C18 107.6(3) . .
C17 C15 N3 109.4(2) . .
C18 C15 N3 108.8(2) . .
C17 C15 C16 109.5(2) . .
C18 C15 C16 109.9(2) . .
N3 C15 C16 111.6(2) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C22 C19 C20 109.1(3) . .
C22 C19 N4 107.9(2) . .
C20 C19 N4 109.8(2) . .
C22 C19 C21 109.7(2) . .
C20 C19 C21 108.7(2) . .
N4 C19 C21 111.6(3) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O1 C23 H23A 109.5 . .
O1 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O1 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O2 C24 H24A 109.5 . .
O2 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O2 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O5 S1 O4 114.67(14) . .
O5 S1 O3 114.59(14) . .
O4 S1 O3 115.55(14) . .
O5 S1 C25 104.07(16) . .
O4 S1 C25 102.43(17) . .
O3 S1 C25 103.14(14) . .
F3 C25 F2 107.2(3) . .
F3 C25 F1 107.9(3) . .
F2 C25 F1 108.0(3) . .
F3 C25 S1 111.6(3) . .
F2 C25 S1 111.2(2) . .
F1 C25 S1 110.9(2) . .
N1S C1S C2S 155(2) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C3S O2S C3S 99.9(13) 2_675 3_465
C3S O2S C3S 99.9(13) 2_675 .
C3S O2S C3S 99.9(13) 3_465 .
C3S O2S' C3S 84.7(11) . 12_665
C3S O2S' C3S 95.3(11) . 3_465
C3S O2S' C3S 180(3) 12_665 3_465
C3S O2S' C3S 180.0 . 10_575
C3S O2S' C3S 95.3(11) 12_665 10_575
C3S O2S' C3S 84.7(11) 3_465 10_575
C3S O2S' C3S 84.7(11) . 11_455
C3S O2S' C3S 95.3(11) 12_665 11_455
C3S O2S' C3S 84.7(11) 3_465 11_455
C3S O2S' C3S 95.3(11) 10_575 11_455
C3S O2S' C3S 95.3(11) . 2_675
C3S O2S' C3S 84.7(11) 12_665 2_675
C3S O2S' C3S 95.3(11) 3_465 2_675
C3S O2S' C3S 84.7(11) 10_575 2_675
C3S O2S' C3S 180.0(12) 11_455 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.861(2) .
Fe1 O1 1.868(2) .
Fe1 N1 2.115(2) .
Fe1 N2 2.134(2) .
Fe1 N3 2.318(2) .
Fe1 N4 2.352(2) .
O1 C23 1.394(4) .
O2 C24 1.314(4) .
N1 C1 1.335(3) .
N1 C5 1.342(3) .
N2 C8 1.341(4) .
N2 C12 1.344(3) .
N3 C7 1.497(3) .
N3 C6 1.501(3) .
N3 C15 1.536(3) .
N4 C13 1.492(4) .
N4 C14 1.504(4) .
N4 C19 1.533(4) .
C1 C2 1.387(4) .
C1 C14 1.510(4) .
C2 C3 1.394(4) .
C2 H2 0.9500 .
C3 C4 1.393(4) .
C3 H3 0.9500 .
C4 C5 1.379(4) .
C4 H4 0.9500 .
C5 C6 1.512(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.514(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.387(4) .
C9 C10 1.384(5) .
C9 H9 0.9500 .
C10 C11 1.394(5) .
C10 H10 0.9500 .
C11 C12 1.377(5) .
C11 H11 0.9500 .
C12 C13 1.508(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C17 1.529(4) .
C15 C18 1.533(4) .
C15 C16 1.536(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C22 1.527(4) .
C19 C20 1.531(4) .
C19 C21 1.548(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 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
S1 O5 1.437(2) .
S1 O4 1.439(2) .
S1 O3 1.442(2) .
S1 C25 1.817(3) .
F1 C25 1.341(4) .
F2 C25 1.337(4) .
F3 C25 1.322(4) .
N1S C1S 1.201(5) .
C1S C2S 1.487(5) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
O2S C3S 1.57(3) 2_675
O2S C3S 1.57(3) 3_465
O2S C3S 1.57(3) .
O2S' C3S 1.63(3) .
O2S' C3S 1.63(3) 12_665
O2S' C3S 1.63(3) 3_465
O2S' C3S 1.63(3) 10_575
O2S' C3S 1.63(3) 11_455
O2S' C3S 1.63(3) 2_675
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
C13 H13B O5 0.99 2.48 3.154(4) 124.7 11_455
C14 H14A O3 0.99 2.51 3.268(3) 132.8 .
C23 H23A O2 0.98 2.61 3.183(4) 117.5 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O2 Fe1 O1 C23 -1.9(3) .
N1 Fe1 O1 C23 176.3(3) .
N2 Fe1 O1 C23 -173.1(4) .
N3 Fe1 O1 C23 -110.2(3) .
N4 Fe1 O1 C23 101.4(3) .
O1 Fe1 O2 C24 166.1(3) .
N2 Fe1 O2 C24 -15.6(4) .
N3 Fe1 O2 C24 -92.1(3) .
N4 Fe1 O2 C24 57.7(4) .
C5 N1 C1 C2 -4.0(4) .
Fe1 N1 C1 C2 170.8(2) .
C5 N1 C1 C14 169.8(3) .
Fe1 N1 C1 C14 -15.5(3) .
N1 C1 C2 C3 1.4(4) .
C14 C1 C2 C3 -171.9(3) .
C1 C2 C3 C4 2.0(5) .
C2 C3 C4 C5 -2.9(4) .
C1 N1 C5 C4 3.0(4) .
Fe1 N1 C5 C4 -172.0(2) .
C1 N1 C5 C6 -176.2(2) .
Fe1 N1 C5 C6 8.8(3) .
C3 C4 C5 N1 0.5(4) .
C3 C4 C5 C6 179.6(3) .
C7 N3 C6 C5 66.3(3) .
C15 N3 C6 C5 -171.7(2) .
Fe1 N3 C6 C5 -48.3(2) .
N1 C5 C6 N3 30.4(3) .
C4 C5 C6 N3 -148.8(3) .
C6 N3 C7 C8 -129.5(2) .
C15 N3 C7 C8 107.7(2) .
Fe1 N3 C7 C8 -20.8(3) .
C12 N2 C8 C9 -5.4(4) .
Fe1 N2 C8 C9 171.7(2) .
C12 N2 C8 C7 168.1(2) .
Fe1 N2 C8 C7 -14.8(3) .
N3 C7 C8 N2 24.0(3) .
N3 C7 C8 C9 -162.7(3) .
N2 C8 C9 C10 2.6(5) .
C7 C8 C9 C10 -170.4(3) .
C8 C9 C10 C11 1.8(6) .
C9 C10 C11 C12 -3.4(6) .
C8 N2 C12 C11 3.7(4) .
Fe1 N2 C12 C11 -173.5(2) .
C8 N2 C12 C13 -175.0(2) .
Fe1 N2 C12 C13 7.8(3) .
C10 C11 C12 N2 0.8(5) .
C10 C11 C12 C13 179.3(3) .
C14 N4 C13 C12 67.4(3) .
C19 N4 C13 C12 -170.0(2) .
Fe1 N4 C13 C12 -46.6(2) .
N2 C12 C13 N4 29.8(3) .
C11 C12 C13 N4 -148.8(3) .
C13 N4 C14 C1 -128.4(3) .
C19 N4 C14 C1 108.8(3) .
Fe1 N4 C14 C1 -18.6(3) .
N1 C1 C14 N4 23.0(4) .
C2 C1 C14 N4 -163.4(3) .
C7 N3 C15 C17 -169.9(2) .
C6 N3 C15 C17 69.3(3) .
Fe1 N3 C15 C17 -45.1(3) .
C7 N3 C15 C18 -52.6(3) .
C6 N3 C15 C18 -173.5(2) .
Fe1 N3 C15 C18 72.2(2) .
C7 N3 C15 C16 68.8(3) .
C6 N3 C15 C16 -52.1(3) .
Fe1 N3 C15 C16 -166.43(19) .
C13 N4 C19 C22 -175.4(2) .
C14 N4 C19 C22 -54.4(3) .
Fe1 N4 C19 C22 69.1(3) .
C13 N4 C19 C20 65.8(3) .
C14 N4 C19 C20 -173.2(2) .
Fe1 N4 C19 C20 -49.7(3) .
C13 N4 C19 C21 -54.8(3) .
C14 N4 C19 C21 66.2(3) .
Fe1 N4 C19 C21 -170.26(19) .
O5 S1 C25 F3 -65.5(3) .
O4 S1 C25 F3 174.8(2) .
O3 S1 C25 F3 54.5(3) .
O5 S1 C25 F2 174.9(2) .
O4 S1 C25 F2 55.2(3) .
O3 S1 C25 F2 -65.2(3) .
O5 S1 C25 F1 54.8(3) .
O4 S1 C25 F1 -64.9(3) .
O3 S1 C25 F1 174.7(3) .
C3S O2S C3S O2S' -51.0(9) 2_675
C3S O2S C3S O2S' 51.0(9) 3_465
C3S O2S' C3S O2S 132.1(7) 12_665
C3S O2S' C3S O2S -47.9(7) 3_465
C3S O2S' C3S O2S -132.1(7) 11_455
C3S O2S' C3S O2S 47.9(7) 2_675
