#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:50:41 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717403.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_7717403
loop_
_publ_author_name
'Geoghegan, Blaise L.'
'Koutsoukos, Spyridon'
'Phonsri, Wasinee'
'Murray, Keith S.'
'Cragg, Peter J.'
'Dymond, Marcus K.'
'Gass, Ian A.'
_publ_section_title
;
 Crystalline bilayer formation in homoleptic low-spin Fe(II) compounds
 with alkyl chain substituents.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18698
_journal_page_last               18710
_journal_paper_doi               10.1039/d4dt02667e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C42 H62 Fe N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C44 H62 F6 Fe N6 O6 S2'
_chemical_formula_weight         1004.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2024-09-09 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.103(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.8831(6)
_cell_length_b                   10.2810(2)
_cell_length_c                   19.4228(4)
_cell_measurement_reflns_used    27383
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.2900
_cell_measurement_theta_min      2.7190
_cell_volume                     4821.86(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00  18.00   1.00   60.00    --  -19.50 -38.00-180.00  126
  2  ω   -108.00  20.00   1.00   60.00    --  -19.50 -72.00 -30.00  128
  3  ω   -108.00  18.00   1.00   60.00    --  -19.50 -57.00  90.00  126
  4  ω   -108.00  20.00   1.00   60.00    --  -19.50 -72.00-120.00  128
  5  ω    -59.00  69.00   1.00   60.00    --  -19.50  72.00 120.00  128
  6  ω   -108.00  20.00   1.00   60.00    --  -19.50 -72.00  60.00  128
  7  ω    -57.00  69.00   1.00   60.00    --  -19.50  38.00  60.00  126
  8  ω    -57.00  40.00   1.00   60.00    --  -19.50  57.00 -90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0243925000
_diffrn_orient_matrix_UB_12      -0.0368342000
_diffrn_orient_matrix_UB_13      0.0060296000
_diffrn_orient_matrix_UB_21      0.0123374000
_diffrn_orient_matrix_UB_22      0.0288230000
_diffrn_orient_matrix_UB_23      0.0353563000
_diffrn_orient_matrix_UB_31      -0.0107379000
_diffrn_orient_matrix_UB_32      -0.0506964000
_diffrn_orient_matrix_UB_33      0.0157300000
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            97350
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.483
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.566
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_recrystallization_method 'Slow evaporation of the solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         11060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0542P)²+8.9587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9357
_reflns_number_total             11060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02667e2.cif
_cod_data_source_block           1c10
_cod_depositor_comments
'Adding full bibliography for 7717398--7717404.cif.'
_cod_database_code               7717403
_shelx_shelxl_version_number     2016/6
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.868
_oxdiff_exptl_absorpt_empirical_full_max 1.257
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3), N6(H6), C6(H6A), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C22(H22),
  C23(H23), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.16053(2) 0.98487(4) 0.06848(2) 0.01256(10) Uani 1 1 d . . . . .
N1 N 0.11400(9) 0.8558(2) -0.00109(12) 0.0144(4) Uani 1 1 d . . . . .
N2 N 0.12646(9) 1.1203(2) -0.00434(12) 0.0146(4) Uani 1 1 d . . . . .
N3 N 0.20574(9) 0.9612(2) 0.00070(12) 0.0152(4) Uani 1 1 d . . . . .
H3 H 0.221276 0.870996 0.007579 0.018 Uiso 1 1 calc R . . . .
N4 N 0.21069(9) 1.1037(2) 0.14304(12) 0.0149(4) Uani 1 1 d . . . . .
N5 N 0.10975(9) 0.9978(2) 0.12187(12) 0.0140(4) Uani 1 1 d . . . . .
N6 N 0.19558(9) 0.8528(2) 0.15004(11) 0.0143(4) Uani 1 1 d . . . . .
H6 H 0.169505 0.777921 0.142782 0.017 Uiso 1 1 calc R . . . .
C1 C 0.07899(11) 0.7673(3) 0.00951(14) 0.0159(5) Uani 1 1 d . . . . .
H1 H 0.075821 0.761501 0.056642 0.019 Uiso 1 1 calc R . . . .
C2 C 0.04768(12) 0.6851(3) -0.04607(15) 0.0193(6) Uani 1 1 d . . . . .
H2 H 0.022846 0.624868 -0.037434 0.023 Uiso 1 1 calc R . . . .
C3 C 0.05285(12) 0.6914(3) -0.11462(15) 0.0201(6) Uani 1 1 d . . . . .
H3A H 0.031351 0.636011 -0.153530 0.024 Uiso 1 1 calc R . . . .
C4 C 0.08975(11) 0.7795(3) -0.12589(14) 0.0171(5) Uani 1 1 d . . . . .
H4 H 0.094474 0.784560 -0.172109 0.021 Uiso 1 1 calc R . . . .
C5 C 0.11933(11) 0.8593(3) -0.06804(14) 0.0149(5) Uani 1 1 d . . . . .
C6 C 0.15754(11) 0.9669(3) -0.07230(14) 0.0149(5) Uani 1 1 d . . . . .
H6A H 0.169316 0.958389 -0.115805 0.018 Uiso 1 1 calc R . . . .
C7 C 0.12839(11) 1.0936(3) -0.07161(14) 0.0156(5) Uani 1 1 d . . . . .
C8 C 0.10279(12) 1.1720(3) -0.13221(15) 0.0188(5) Uani 1 1 d . . . . .
H8 H 0.104729 1.151465 -0.178899 0.023 Uiso 1 1 calc R . . . .
C9 C 0.07419(13) 1.2814(3) -0.12361(16) 0.0242(6) Uani 1 1 d . . . . .
H9 H 0.055404 1.335469 -0.164695 0.029 Uiso 1 1 calc R . . . .
C10 C 0.07339(12) 1.3107(3) -0.05434(16) 0.0217(6) Uani 1 1 d . . . . .
H10 H 0.054797 1.386183 -0.047047 0.026 Uiso 1 1 calc R . . . .
C11 C 0.10003(11) 1.2287(3) 0.00386(15) 0.0176(5) Uani 1 1 d . . . . .
H11 H 0.099714 1.249364 0.051374 0.021 Uiso 1 1 calc R . . . .
C12 C 0.25067(11) 1.0537(3) 0.00420(15) 0.0199(6) Uani 1 1 d . . . . .
H12A H 0.276870 1.057904 0.055918 0.024 Uiso 1 1 calc R . . . .
H12B H 0.234184 1.141221 -0.009152 0.024 Uiso 1 1 calc R . . . .
C13 C 0.28318(13) 1.0224(3) -0.04468(17) 0.0267(6) Uani 1 1 d . . . . .
H13A H 0.257322 1.014004 -0.096391 0.032 Uiso 1 1 calc R . . . .
H13B H 0.302221 0.937861 -0.029510 0.032 Uiso 1 1 calc R . . . .
C14 C 0.32621(13) 1.1278(4) -0.04027(17) 0.0311(7) Uani 1 1 d . . . . .
H14A H 0.347053 1.101482 -0.071892 0.037 Uiso 1 1 calc R . . . .
H14B H 0.306484 1.209671 -0.060691 0.037 Uiso 1 1 calc R . . . .
C15 C 0.36712(14) 1.1544(4) 0.03677(18) 0.0319(7) Uani 1 1 d . . . . .
H15A H 0.380673 1.070510 0.061790 0.038 Uiso 1 1 calc R . . . .
H15B H 0.347905 1.200799 0.065276 0.038 Uiso 1 1 calc R . . . .
C16 C 0.41663(14) 1.2355(4) 0.03686(19) 0.0386(8) Uani 1 1 d . . . . .
H16A H 0.438201 1.184610 0.013262 0.046 Uiso 1 1 calc R . . . .
H16B H 0.402820 1.314572 0.006732 0.046 Uiso 1 1 calc R . . . .
C17 C 0.45468(14) 1.2760(4) 0.11334(19) 0.0361(8) Uani 1 1 d . . . . .
H17A H 0.465334 1.197477 0.144842 0.043 Uiso 1 1 calc R . . . .
H17B H 0.433978 1.333997 0.134902 0.043 Uiso 1 1 calc R . . . .
C18 C 0.50734(15) 1.3458(4) 0.1153(2) 0.0380(8) Uani 1 1 d . . . . .
H18A H 0.531328 1.283624 0.101771 0.046 Uiso 1 1 calc R . . . .
H18B H 0.497298 1.416546 0.078207 0.046 Uiso 1 1 calc R . . . .
C19 C 0.53921(15) 1.4025(4) 0.1905(2) 0.0404(8) Uani 1 1 d . . . . .
H19A H 0.549285 1.330630 0.226864 0.048 Uiso 1 1 calc R . . . .
H19B H 0.514325 1.461865 0.204065 0.048 Uiso 1 1 calc R . . . .
C20 C 0.59155(17) 1.4764(4) 0.1972(2) 0.0499(10) Uani 1 1 d . . . . .
H20A H 0.582725 1.548123 0.160844 0.060 Uiso 1 1 calc R . . . .
H20B H 0.618322 1.417419 0.187361 0.060 Uiso 1 1 calc R . . . .
C21 C 0.61714(19) 1.5323(5) 0.2773(3) 0.0585(12) Uani 1 1 d . . . . .
H21A H 0.652151 1.576096 0.283470 0.088 Uiso 1 1 calc GR . . . .
H21B H 0.623969 1.461059 0.312999 0.088 Uiso 1 1 calc GR . . . .
H21C H 0.591329 1.594673 0.285502 0.088 Uiso 1 1 calc GR . . . .
C22 C 0.23219(11) 1.2194(3) 0.13480(15) 0.0184(5) Uani 1 1 d . . . . .
H22 H 0.222213 1.255099 0.086641 0.022 Uiso 1 1 calc R . . . .
C23 C 0.26829(12) 1.2883(3) 0.19381(16) 0.0226(6) Uani 1 1 d . . . . .
H23 H 0.282976 1.369386 0.186143 0.027 Uiso 1 1 calc R . . . .
C24 C 0.28269(12) 1.2369(3) 0.26445(16) 0.0252(6) Uani 1 1 d . . . . .
H24 H 0.307764 1.282025 0.305643 0.030 Uiso 1 1 calc R . . . .
C25 C 0.26012(12) 1.1194(3) 0.27420(15) 0.0218(6) Uani 1 1 d . . . . .
H25 H 0.269067 1.082858 0.322026 0.026 Uiso 1 1 calc R . . . .
C26 C 0.22420(11) 1.0563(3) 0.21252(14) 0.0155(5) Uani 1 1 d . . . . .
C27 C 0.19372(11) 0.9324(3) 0.21400(13) 0.0148(5) Uani 1 1 d . . . . .
H27 H 0.209351 0.885426 0.262191 0.018 Uiso 1 1 calc R . . . .
C28 C 0.13323(11) 0.9666(2) 0.19369(14) 0.0149(5) Uani 1 1 d . . . . .
C29 C 0.10392(11) 0.9642(3) 0.24100(14) 0.0167(5) Uani 1 1 d . . . . .
H29 H 0.121825 0.945132 0.291955 0.020 Uiso 1 1 calc R . . . .
C30 C 0.04766(12) 0.9905(3) 0.21158(15) 0.0188(5) Uani 1 1 d . . . . .
H30 H 0.026147 0.988898 0.242205 0.023 Uiso 1 1 calc R . . . .
C31 C 0.02304(11) 1.0193(3) 0.13714(15) 0.0188(5) Uani 1 1 d . . . . .
H31 H -0.015596 1.035919 0.115971 0.023 Uiso 1 1 calc R . . . .
C32 C 0.05535(11) 1.0234(3) 0.09427(14) 0.0163(5) Uani 1 1 d . . . . .
H32 H 0.038536 1.045007 0.043495 0.020 Uiso 1 1 calc R . . . .
C33 C 0.25138(11) 0.8007(3) 0.16001(14) 0.0178(5) Uani 1 1 d . . . . .
H33A H 0.276138 0.874695 0.161187 0.021 Uiso 1 1 calc R . . . .
H33B H 0.248354 0.746894 0.116445 0.021 Uiso 1 1 calc R . . . .
C34 C 0.27826(11) 0.7192(3) 0.22898(15) 0.0211(6) Uani 1 1 d . . . . .
H34A H 0.251775 0.652476 0.232564 0.025 Uiso 1 1 calc R . . . .
H34B H 0.287988 0.775557 0.273184 0.025 Uiso 1 1 calc R . . . .
C35 C 0.33044(12) 0.6530(3) 0.22663(16) 0.0241(6) Uani 1 1 d . . . . .
H35A H 0.319890 0.592493 0.184150 0.029 Uiso 1 1 calc R . . . .
H35B H 0.355142 0.719957 0.218512 0.029 Uiso 1 1 calc R . . . .
C36 C 0.36214(13) 0.5779(3) 0.29657(18) 0.0285(7) Uani 1 1 d . . . . .
H36A H 0.337045 0.512919 0.305543 0.034 Uiso 1 1 calc R . . . .
H36B H 0.373686 0.639004 0.338797 0.034 Uiso 1 1 calc R . . . .
C37 C 0.41329(14) 0.5081(4) 0.29359(19) 0.0330(7) Uani 1 1 d . . . . .
H37A H 0.401546 0.442672 0.253531 0.040 Uiso 1 1 calc R . . . .
H37B H 0.437281 0.572072 0.281392 0.040 Uiso 1 1 calc R . . . .
C38 C 0.44661(15) 0.4409(4) 0.3653(2) 0.0421(9) Uani 1 1 d . . . . .
H38A H 0.423060 0.373600 0.375757 0.051 Uiso 1 1 calc R . . . .
H38B H 0.456037 0.505591 0.405719 0.051 Uiso 1 1 calc R . . . .
C39 C 0.50025(14) 0.3765(4) 0.3662(2) 0.0393(8) Uani 1 1 d . . . . .
H39A H 0.490889 0.305183 0.329429 0.047 Uiso 1 1 calc R . . . .
H39B H 0.522533 0.441323 0.351308 0.047 Uiso 1 1 calc R . . . .
C40 C 0.53487(18) 0.3218(5) 0.4416(2) 0.0562(12) Uani 1 1 d . . . . .
H40A H 0.541593 0.392297 0.478502 0.067 Uiso 1 1 calc R . . . .
H40B H 0.512948 0.253680 0.454690 0.067 Uiso 1 1 calc R . . . .
C41 C 0.59041(16) 0.2637(4) 0.4478(2) 0.0477(10) Uani 1 1 d . . . . .
H41A H 0.611522 0.329252 0.431379 0.057 Uiso 1 1 calc R . . . .
H41B H 0.611736 0.243895 0.500298 0.057 Uiso 1 1 calc R . . . .
C42 C 0.58545(18) 0.1436(5) 0.4037(3) 0.0554(11) Uani 1 1 d . . . . .
H42A H 0.565854 0.163171 0.351357 0.083 Uiso 1 1 calc GR . . . .
H42B H 0.564726 0.077966 0.419756 0.083 Uiso 1 1 calc GR . . . .
H42C H 0.622489 0.110206 0.410859 0.083 Uiso 1 1 calc GR . . . .
S1 S 0.25138(3) 0.63237(7) -0.05890(4) 0.02117(16) Uani 1 1 d . . . . .
F1 F 0.20465(12) 0.4027(2) -0.07880(17) 0.0703(8) Uani 1 1 d . . . . .
F2 F 0.26248(13) 0.4365(3) 0.03087(16) 0.0741(9) Uani 1 1 d . . . . .
F3 F 0.18246(12) 0.5274(3) -0.00407(16) 0.0682(8) Uani 1 1 d . . . . .
O1 O 0.26876(9) 0.7156(2) 0.00491(11) 0.0263(5) Uani 1 1 d . . . . .
O2 O 0.20442(10) 0.6798(3) -0.11929(12) 0.0366(6) Uani 1 1 d . . . . .
O3 O 0.29494(10) 0.5784(2) -0.07894(14) 0.0368(6) Uani 1 1 d . . . . .
C43 C 0.22403(17) 0.4938(4) -0.0261(2) 0.0429(9) Uani 1 1 d . . . . .
S2 S 0.08193(3) 0.55750(6) 0.17273(4) 0.01753(15) Uani 1 1 d . . . . .
F4 F 0.12426(9) 0.32229(17) 0.18448(10) 0.0361(5) Uani 1 1 d . . . . .
F5 F 0.16592(9) 0.4680(2) 0.14334(11) 0.0380(5) Uani 1 1 d . . . . .
F6 F 0.17748(8) 0.4617(2) 0.25898(10) 0.0338(4) Uani 1 1 d . . . . .
O4 O 0.05809(9) 0.5214(2) 0.22669(12) 0.0255(5) Uani 1 1 d . . . . .
O5 O 0.04836(9) 0.5291(2) 0.09711(11) 0.0279(5) Uani 1 1 d . . . . .
O6 O 0.10904(9) 0.6825(2) 0.18466(11) 0.0248(4) Uani 1 1 d . . . . .
C44 C 0.14006(13) 0.4466(3) 0.19092(16) 0.0239(6) Uani 1 1 d . . . . .
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'
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_
_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
N1 Fe1 N3 80.20(9) . . ?
N1 Fe1 N4 175.65(9) . . ?
N1 Fe1 N6 94.36(9) . . ?
N2 Fe1 N1 88.74(9) . . ?
N2 Fe1 N3 80.47(9) . . ?
N2 Fe1 N4 95.51(9) . . ?
N2 Fe1 N6 175.83(9) . . ?
N4 Fe1 N3 99.57(9) . . ?
N4 Fe1 N6 81.44(9) . . ?
N5 Fe1 N1 92.76(9) . . ?
N5 Fe1 N2 96.98(9) . . ?
N5 Fe1 N3 172.52(9) . . ?
N5 Fe1 N4 87.65(9) . . ?
N5 Fe1 N6 80.12(9) . . ?
N6 Fe1 N3 102.79(9) . . ?
C1 N1 Fe1 128.92(18) . . ?
C1 N1 C5 117.9(2) . . ?
C5 N1 Fe1 113.14(17) . . ?
C7 N2 Fe1 112.99(18) . . ?
C11 N2 Fe1 128.32(18) . . ?
C11 N2 C7 118.6(2) . . ?
Fe1 N3 H3 108.5 . . ?
C6 N3 Fe1 97.31(14) . . ?
C6 N3 H3 108.5 . . ?
C12 N3 Fe1 120.60(17) . . ?
C12 N3 H3 108.5 . . ?
C12 N3 C6 112.7(2) . . ?
C22 N4 Fe1 130.39(18) . . ?
C22 N4 C26 117.8(2) . . ?
C26 N4 Fe1 111.83(17) . . ?
C28 N5 Fe1 113.34(18) . . ?
C32 N5 Fe1 127.81(18) . . ?
C32 N5 C28 118.6(2) . . ?
Fe1 N6 H6 108.4 . . ?
C27 N6 Fe1 98.20(15) . . ?
C27 N6 H6 108.4 . . ?
C33 N6 Fe1 118.82(16) . . ?
C33 N6 H6 108.4 . . ?
C33 N6 C27 114.0(2) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(2) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 123.2(2) . . ?
N1 C5 C6 111.5(2) . . ?
C4 C5 C6 125.1(2) . . ?
N3 C6 H6A 112.9 . . ?
C5 C6 N3 104.8(2) . . ?
C5 C6 H6A 112.9 . . ?
C5 C6 C7 107.1(2) . . ?
C7 C6 N3 105.7(2) . . ?
C7 C6 H6A 112.9 . . ?
N2 C7 C6 112.1(2) . . ?
N2 C7 C8 122.0(2) . . ?
C8 C7 C6 125.7(2) . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.9(3) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
N2 C11 C10 122.3(3) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N3 C12 H12A 108.3 . . ?
N3 C12 H12B 108.3 . . ?
N3 C12 C13 116.0(2) . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.8(3) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.7(3) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C14 C15 C16 112.8(3) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.6(3) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C16 C17 C18 114.3(3) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 C17 112.1(3) . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
C18 C19 C20 115.9(3) . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
C19 C20 C21 108.4(4) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22 118.7 . . ?
N4 C22 C23 122.5(3) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 118.9(3) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.4(3) . . ?
C26 C25 H25 120.8 . . ?
N4 C26 C25 123.0(2) . . ?
N4 C26 C27 112.0(2) . . ?
C25 C26 C27 125.0(2) . . ?
N6 C27 C26 105.8(2) . . ?
N6 C27 H27 112.9 . . ?
N6 C27 C28 104.4(2) . . ?
C26 C27 H27 112.9 . . ?
C26 C27 C28 107.4(2) . . ?
C28 C27 H27 112.9 . . ?
N5 C28 C27 111.4(2) . . ?
N5 C28 C29 122.8(2) . . ?
C29 C28 C27 125.8(2) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 C28 117.9(2) . . ?
C30 C29 H29 121.1 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.5(2) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 H31 120.5 . . ?
N5 C32 C31 122.1(2) . . ?
N5 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
N6 C33 H33A 108.4 . . ?
N6 C33 H33B 108.4 . . ?
N6 C33 C34 115.4(2) . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C33 C34 C35 110.4(2) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C34 113.5(2) . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C35 C36 C37 113.7(3) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C36 113.2(3) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
C37 C38 C39 114.8(3) . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 C38 112.7(3) . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C39 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 C39 115.7(4) . . ?
C41 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 C40 113.5(4) . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 S1 C43 101.91(16) . . ?
O2 S1 O1 114.30(14) . . ?
O2 S1 C43 103.39(18) . . ?
O3 S1 O1 115.64(14) . . ?
O3 S1 O2 115.30(15) . . ?
O3 S1 C43 103.73(18) . . ?
F1 C43 S1 111.6(3) . . ?
F2 C43 S1 111.8(3) . . ?
F2 C43 F1 106.7(3) . . ?
F2 C43 F3 107.1(3) . . ?
F3 C43 S1 111.8(3) . . ?
F3 C43 F1 107.5(3) . . ?
O4 S2 C44 103.76(13) . . ?
O5 S2 O4 115.41(13) . . ?
O5 S2 O6 115.08(13) . . ?
O5 S2 C44 102.97(14) . . ?
O6 S2 O4 115.03(13) . . ?
O6 S2 C44 101.93(14) . . ?
F4 C44 S2 112.2(2) . . ?
F4 C44 F5 107.7(2) . . ?
F4 C44 F6 107.0(2) . . ?
F5 C44 S2 110.3(2) . . ?
F6 C44 S2 111.9(2) . . ?
F6 C44 F5 107.4(2) . . ?
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 N1 1.966(2) . ?
Fe1 N2 1.954(2) . ?
Fe1 N3 2.067(2) . ?
Fe1 N4 1.980(2) . ?
Fe1 N5 1.950(2) . ?
Fe1 N6 2.035(2) . ?
N1 C1 1.351(3) . ?
N1 C5 1.357(3) . ?
N2 C7 1.353(3) . ?
N2 C11 1.347(3) . ?
N3 H3 1.0000 . ?
N3 C6 1.515(3) . ?
N3 C12 1.485(3) . ?
N4 C22 1.347(4) . ?
N4 C26 1.357(3) . ?
N5 C28 1.345(3) . ?
N5 C32 1.340(3) . ?
N6 H6 1.0000 . ?
N6 C27 1.502(3) . ?
N6 C33 1.487(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C5 C6 1.506(4) . ?
C6 H6A 1.0000 . ?
C6 C7 1.508(4) . ?
C7 C8 1.383(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.512(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.535(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.515(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.528(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.515(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.512(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.517(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.563(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(4) . ?
C26 C27 1.504(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.512(4) . ?
C28 C29 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(4) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.519(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.528(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.521(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.525(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.516(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.533(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.524(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.520(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.482(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
S1 O1 1.439(2) . ?
S1 O2 1.437(2) . ?
S1 O3 1.431(2) . ?
S1 C43 1.806(4) . ?
F1 C43 1.344(5) . ?
F2 C43 1.330(5) . ?
F3 C43 1.339(5) . ?
S2 O4 1.443(2) . ?
S2 O5 1.442(2) . ?
S2 O6 1.442(2) . ?
S2 C44 1.818(3) . ?
F4 C44 1.334(4) . ?
F5 C44 1.340(3) . ?
F6 C44 1.337(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
N3 H3 O1 1.00 2.03 2.990(3) 160.9 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 178.1(2) . . . . ?
Fe1 N1 C5 C4 -178.5(2) . . . . ?
Fe1 N1 C5 C6 -3.1(3) . . . . ?
Fe1 N2 C7 C6 -1.2(3) . . . . ?
Fe1 N2 C7 C8 174.9(2) . . . . ?
Fe1 N2 C11 C10 -174.0(2) . . . . ?
Fe1 N3 C6 C5 -57.55(19) . . . . ?
Fe1 N3 C6 C7 55.42(19) . . . . ?
Fe1 N3 C12 C13 176.55(19) . . . . ?
Fe1 N4 C22 C23 -178.1(2) . . . . ?
Fe1 N4 C26 C25 177.9(2) . . . . ?
Fe1 N4 C26 C27 -4.7(3) . . . . ?
Fe1 N5 C28 C27 1.2(3) . . . . ?
Fe1 N5 C28 C29 -177.3(2) . . . . ?
Fe1 N5 C32 C31 174.5(2) . . . . ?
Fe1 N6 C27 C26 -56.3(2) . . . . ?
Fe1 N6 C27 C28 56.89(19) . . . . ?
Fe1 N6 C33 C34 170.93(18) . . . . ?
N1 C1 C2 C3 1.2(4) . . . . ?
N1 C5 C6 N3 42.9(3) . . . . ?
N1 C5 C6 C7 -69.1(3) . . . . ?
N2 C7 C8 C9 -0.1(4) . . . . ?
N3 C6 C7 N2 -39.0(3) . . . . ?
N3 C6 C7 C8 145.2(3) . . . . ?
N3 C12 C13 C14 176.7(2) . . . . ?
N4 C22 C23 C24 -0.5(4) . . . . ?
N4 C26 C27 N6 42.8(3) . . . . ?
N4 C26 C27 C28 -68.3(3) . . . . ?
N5 C28 C29 C30 2.5(4) . . . . ?
N6 C27 C28 N5 -40.8(3) . . . . ?
N6 C27 C28 C29 137.6(3) . . . . ?
N6 C33 C34 C35 170.6(2) . . . . ?
C1 N1 C5 C4 1.8(4) . . . . ?
C1 N1 C5 C6 177.2(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C3 C4 C5 N1 -0.1(4) . . . . ?
C3 C4 C5 C6 -174.9(2) . . . . ?
C4 C5 C6 N3 -141.7(3) . . . . ?
C4 C5 C6 C7 106.3(3) . . . . ?
C5 N1 C1 C2 -2.3(4) . . . . ?
C5 C6 C7 N2 72.4(3) . . . . ?
C5 C6 C7 C8 -103.5(3) . . . . ?
C6 N3 C12 C13 -69.4(3) . . . . ?
C6 C7 C8 C9 175.4(3) . . . . ?
C7 N2 C11 C10 2.2(4) . . . . ?
C7 C8 C9 C10 1.8(4) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C9 C10 C11 N2 -0.6(4) . . . . ?
C11 N2 C7 C6 -177.9(2) . . . . ?
C11 N2 C7 C8 -1.9(4) . . . . ?
C12 N3 C6 C5 174.9(2) . . . . ?
C12 N3 C6 C7 -72.2(3) . . . . ?
C12 C13 C14 C15 56.6(4) . . . . ?
C13 C14 C15 C16 166.7(3) . . . . ?
C14 C15 C16 C17 173.5(3) . . . . ?
C15 C16 C17 C18 174.4(3) . . . . ?
C16 C17 C18 C19 171.0(3) . . . . ?
C17 C18 C19 C20 -178.7(3) . . . . ?
C18 C19 C20 C21 177.6(4) . . . . ?
C22 N4 C26 C25 -2.1(4) . . . . ?
C22 N4 C26 C27 175.3(2) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 N4 0.8(4) . . . . ?
C24 C25 C26 C27 -176.3(3) . . . . ?
C25 C26 C27 N6 -139.9(3) . . . . ?
C25 C26 C27 C28 109.0(3) . . . . ?
C26 N4 C22 C23 1.9(4) . . . . ?
C26 C27 C28 N5 71.2(3) . . . . ?
C26 C27 C28 C29 -110.3(3) . . . . ?
C27 N6 C33 C34 55.9(3) . . . . ?
C27 C28 C29 C30 -175.9(2) . . . . ?
C28 N5 C32 C31 0.3(4) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C29 C30 C31 C32 -1.2(4) . . . . ?
C30 C31 C32 N5 1.4(4) . . . . ?
C32 N5 C28 C27 176.2(2) . . . . ?
C32 N5 C28 C29 -2.3(4) . . . . ?
C33 N6 C27 C26 70.4(3) . . . . ?
C33 N6 C27 C28 -176.4(2) . . . . ?
C33 C34 C35 C36 175.6(3) . . . . ?
C34 C35 C36 C37 178.2(3) . . . . ?
C35 C36 C37 C38 176.3(3) . . . . ?
C36 C37 C38 C39 -176.5(3) . . . . ?
C37 C38 C39 C40 174.5(4) . . . . ?
C38 C39 C40 C41 -176.4(4) . . . . ?
C39 C40 C41 C42 -67.3(6) . . . . ?
O1 S1 C43 F1 179.4(3) . . . . ?
O1 S1 C43 F2 -61.2(3) . . . . ?
O1 S1 C43 F3 59.0(3) . . . . ?
O2 S1 C43 F1 60.6(3) . . . . ?
O2 S1 C43 F2 180.0(3) . . . . ?
O2 S1 C43 F3 -59.8(3) . . . . ?
O3 S1 C43 F1 -60.1(3) . . . . ?
O3 S1 C43 F2 59.3(3) . . . . ?
O3 S1 C43 F3 179.5(3) . . . . ?
O4 S2 C44 F4 58.8(2) . . . . ?
O4 S2 C44 F5 179.0(2) . . . . ?
O4 S2 C44 F6 -61.5(2) . . . . ?
O5 S2 C44 F4 -61.8(2) . . . . ?
O5 S2 C44 F5 58.3(2) . . . . ?
O5 S2 C44 F6 177.9(2) . . . . ?
O6 S2 C44 F4 178.6(2) . . . . ?
O6 S2 C44 F5 -61.2(2) . . . . ?
O6 S2 C44 F6 58.3(2) . . . . ?
