#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:08:22 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/11/1571183.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_1571183
loop_
_publ_author_name
'Blundell, Toby J.'
'Rusbridge, Elizabeth K.'
'Pemberton, Rebecca E.'
'Brannan, Michael J.'
'Morritt, Alexander L.'
'Ogar, Joseph O.'
'Wallis, John D.'
'Akutsu, Hiroki'
'Nakazawa, Yasuhiro'
'Imajo, Shusaku'
'Martin, Lee'
_publ_section_title
;
 Introduction of new guest molecules into BEDT-TTF radical-cation salts
 with tris(oxalato)ferrate
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              1962
_journal_page_last               1975
_journal_paper_doi               10.1039/D4CE00099D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '4(C10 H8 S8), C10 H5 Fe O12'
_chemical_formula_sum            'C50 H37 Fe O12 S32'
_chemical_formula_weight         1911.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-02-28
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.849(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.9368(6)
_cell_length_b                   19.4844(3)
_cell_length_c                   31.8267(10)
_cell_measurement_reflns_used    10924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5970
_cell_measurement_theta_min      3.6590
_cell_volume                     14634.6(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -17.00   1.00   15.00    --  -33.50 -57.00-150.00   84
  2  ω      1.00  76.00   1.00   15.00    --   36.58 -99.00-120.00   75
  3  ω    -31.00  53.00   1.00   15.00    --   36.58 -57.00-180.00   84
  4  ω     22.00  90.00   1.00   15.00    --   36.58-125.00  30.00   68
  5  ω    -33.00  56.00   1.00   15.00    --   36.58 -37.00-120.00   89
  6  ω     20.00 104.00   1.00   15.00    --   36.58  57.00 150.00   84
  7  ω    104.00 175.00   1.00   60.00    --  108.00 111.00-120.00   71
  8  ω     39.00  65.00   1.00   60.00    --  108.00 -30.00-150.00   26
  9  ω    103.00 175.00   1.00   60.00    --  108.00  45.00 -60.00   72
 10  ω     38.00 109.00   1.00   60.00    --  108.00-111.00 120.00   71
 11  ω     41.00 123.00   1.00   60.00    --  108.00 -45.00 -60.00   82
 12  ω     78.00 114.00   1.00   60.00    --  108.00 -30.00-150.00   36
 13  ω     63.00  95.00   1.00   60.00    --  108.00 -77.00   0.00   32
 14  ω     39.00 129.00   1.00   60.00    --  108.00 -30.00 120.00   90
 15  ω     38.00  63.00   1.00   15.00    --   36.58 -77.00 -90.00   25
 16  ω     60.00 106.00   1.00   60.00    --  108.00 -94.00  90.00   46
 17  ω     20.00 104.00   1.00   15.00    --   36.58  57.00 -30.00   84
 18  ω     20.00 104.00   1.00   15.00    --   36.58  57.00-150.00   84
 19  ω     20.00 104.00   1.00   15.00    --   36.58  57.00  60.00   84
 20  ω    -31.00  53.00   1.00   15.00    --   36.58 -57.00  90.00   84
 21  ω    -18.00  63.00   1.00   15.00    --   36.58 -77.00   0.00   81
 22  ω    -31.00  53.00   1.00   15.00    --   36.58 -57.00  60.00   84
 23  ω     70.00 178.00   1.00   60.00    --  108.00  15.00-120.00  108
 24  ω     39.00  76.00   1.00   60.00    --  108.00 -94.00-120.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            100690
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.088
_diffrn_reflns_theta_min         3.547
_exptl_absorpt_coefficient_mu    10.671
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       'black block'
_exptl_crystal_F_000             7768
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1751
_refine_ls_number_reflns         28103
_refine_ls_number_restraints     1425
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0706
_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)+(0.0942P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.2294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12543
_reflns_number_total             28103
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00099d1.cif
_cod_data_source_block           ekr_37_01_sq
_cod_depositor_comments
'Adding full bibliography for 1571179--1571183.cif.'
_cod_database_code               1571183
_shelx_shelxl_version_number     2018/3
_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_max   0.567
_shelx_estimated_absorpt_t_min   0.159
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 S1E-C1E \\sim S1E-C11E \\sim S2E-C2E \\sim S2E-C12E
 with sigma of 0.02
 S8E-C10E \\sim S7E-C9E
 with sigma of 0.02
 S7C-C11C \\sim S7C-C9C \\sim S8C-C12C \\sim S8C-C10C
 with sigma of 0.02
 C9C-C10C \\sim C12C-C11C
 with sigma of 0.02
 C11E-C12E \\sim C1E-C2E
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C11E)=Sof(H11A)=Sof(H11B)=Sof(C12E)=Sof(H12A)=Sof(H12B)=1-FVAR(1)
 Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=FVAR(1)
 Sof(C11C)=Sof(H11C)=Sof(H11D)=Sof(C12C)=Sof(H12C)=Sof(H12D)=1-FVAR(2)
 Sof(C9C)=Sof(H9CA)=Sof(H9CB)=Sof(C10C)=Sof(H10C)=Sof(H10D)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1E(H1EA,H1EB), C2E(H2EA,H2EB), C9E(H9EA,H9EB), C10E(H10A,H10B), C11E(H11A,
 H11B), C12E(H12A,H12B), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C9C(H9CA,H9CB),
 C10C(H10C,H10D), C11C(H11C,H11D), C12C(H12C,H12D), C16(H16A,H16B), C26(H26A,
 H26B), C1A(H1AA,H1AB), C2A(H2AA,H2AB), C9A(H9AA,H9AB), C10A(H10E,H10F),
 C1B(H1BA,H1BB), C2B(H2BA,H2BB), C9B(H9BA,H9BB), C10B(H10G,H10H), C1F(H1FA,
 H1FB), C2F(H2FA,H2FB), C9F(H9FA,H9FB), C10F(H10I,H10J), C1G(H1GA,H1GB),
 C2G(H2GA,H2GB), C9G(H9GA,H9GB), C10G(H10K,H10L), C1D(H1DA,H1DB), C2D(H2DA,
 H2DB), C9D(H9DA,H9DB), C10D(H10M,H10N), C1H(H1HA,H1HB), C2H(H2HA,H2HB),
 C9H(H9HA,H9HB), C10H(H10O,H10P)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C21(H21), C24(H24)
5.c Idealised tetrahedral OH refined as rotating group:
 O4(H4), O16(H16)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 216 electrons were
found in a volume of 1076Å^3 in 1 void per unit cell.
This is consistent with the presence of 
8[C2H6O] per Unit Cell 
which account for 208 electrons 
per unit cell.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
S1E S 0.47983(7) 0.68135(8) 0.79831(7) 0.0505(4) Uani 1 1 d D . . . .
S2E S 0.61992(8) 0.68181(9) 0.79726(7) 0.0545(5) Uani 1 1 d D . . . .
S3E S 0.49219(7) 0.83155(8) 0.80165(6) 0.0459(4) Uani 1 1 d . . . . .
S4E S 0.60957(7) 0.83241(8) 0.80067(6) 0.0471(4) Uani 1 1 d . . . . .
S5E S 0.48846(7) 0.99563(8) 0.79649(7) 0.0515(4) Uani 1 1 d . . . . .
S6E S 0.60676(7) 0.99828(8) 0.79781(6) 0.0491(4) Uani 1 1 d . . . . .
S7E S 0.47309(8) 1.14527(10) 0.78941(7) 0.0621(5) Uani 1 1 d D . . . .
S8E S 0.61337(9) 1.14701(10) 0.79077(8) 0.0650(6) Uani 1 1 d D . . . .
C1E C 0.5162(11) 0.6198(13) 0.7759(17) 0.064(10) Uani 0.40(4) 1 d D . P A 1
H1EA H 0.516464 0.578197 0.792632 0.077 Uiso 0.40(4) 1 calc R U P A 1
H1EB H 0.490745 0.610821 0.746120 0.077 Uiso 0.40(4) 1 calc R U P A 1
C2E C 0.5653(9) 0.6226(16) 0.7718(10) 0.057(7) Uani 0.40(4) 1 d D . P A 1
H2EA H 0.558858 0.626658 0.740154 0.068 Uiso 0.40(4) 1 calc R U P A 1
H2EB H 0.581767 0.577585 0.780315 0.068 Uiso 0.40(4) 1 calc R U P A 1
C3E C 0.5235(3) 0.7515(3) 0.8004(2) 0.0405(15) Uani 1 1 d . . . . .
C4E C 0.5779(3) 0.7516(3) 0.7997(2) 0.0391(14) Uani 1 1 d . . . . .
C5E C 0.5507(3) 0.8788(3) 0.8006(2) 0.0397(14) Uani 1 1 d . . . . .
C6E C 0.5491(3) 0.9494(3) 0.7985(2) 0.0427(15) Uani 1 1 d . . . . .
C7E C 0.5175(3) 1.0753(3) 0.7928(2) 0.0430(15) Uani 1 1 d . . . . .
C8E C 0.5722(3) 1.0765(3) 0.7936(2) 0.0440(15) Uani 1 1 d . . . . .
C9E C 0.5237(4) 1.2127(4) 0.8041(3) 0.094(4) Uani 1 1 d D . . . .
H9EA H 0.502711 1.255444 0.797105 0.112 Uiso 1 1 calc R U . . .
H9EB H 0.540874 1.211311 0.836082 0.112 Uiso 1 1 calc R U . . .
C10E C 0.5683(4) 1.2176(4) 0.7862(3) 0.089(3) Uani 1 1 d D . . . .
H10A H 0.591531 1.256486 0.800090 0.107 Uiso 1 1 calc R U . . .
H10B H 0.551786 1.228311 0.754874 0.107 Uiso 1 1 calc R U . . .
C11E C 0.5288(7) 0.6123(7) 0.8059(12) 0.074(6) Uani 0.60(4) 1 d D . P A 2
H11A H 0.542888 0.603436 0.837600 0.088 Uiso 0.60(4) 1 calc R U P A 2
H11B H 0.506637 0.572388 0.792410 0.088 Uiso 0.60(4) 1 calc R U P A 2
C12E C 0.5718(9) 0.6125(9) 0.7929(14) 0.093(10) Uani 0.60(4) 1 d D . P A 2
H12A H 0.557705 0.600685 0.761675 0.111 Uiso 0.60(4) 1 calc R U P A 2
H12B H 0.594841 0.573985 0.807796 0.111 Uiso 0.60(4) 1 calc R U P A 2
S1C S 0.35559(7) 0.85126(9) 0.67890(7) 0.0515(5) Uani 1 1 d . . . . .
S2C S 0.49648(8) 0.85188(10) 0.68112(8) 0.0614(5) Uani 1 1 d . . . . .
S3C S 0.36155(7) 0.99949(8) 0.66679(6) 0.0475(4) Uani 1 1 d . . . . .
S4C S 0.47985(7) 1.00094(8) 0.66799(6) 0.0494(4) Uani 1 1 d . . . . .
S5C S 0.36084(7) 1.16651(8) 0.66638(6) 0.0468(4) Uani 1 1 d . . . . .
S6C S 0.47826(7) 1.16474(8) 0.66516(6) 0.0494(4) Uani 1 1 d . . . . .
S7C S 0.35792(7) 1.31673(8) 0.68026(7) 0.0513(5) Uani 1 1 d D . . . .
S8C S 0.49664(8) 1.31399(9) 0.67648(7) 0.0567(5) Uani 1 1 d D . . . .
C1C C 0.4028(3) 0.7797(3) 0.6857(3) 0.0557(19) Uani 1 1 d . . . . .
H1CA H 0.422925 0.773991 0.717123 0.067 Uiso 1 1 calc R U . . .
H1CB H 0.380271 0.738650 0.675582 0.067 Uiso 1 1 calc R U . . .
C2C C 0.4449(3) 0.7845(3) 0.6622(3) 0.058(2) Uani 1 1 d . . . . .
H2CA H 0.424884 0.791372 0.630821 0.069 Uiso 1 1 calc R U . . .
H2CB H 0.464718 0.740978 0.665242 0.069 Uiso 1 1 calc R U . . .
C3C C 0.3970(3) 0.9214(3) 0.6749(2) 0.0433(15) Uani 1 1 d . . . . .
C4C C 0.4514(3) 0.9217(3) 0.6755(2) 0.0416(15) Uani 1 1 d . . . . .
C5C C 0.4202(3) 1.0479(3) 0.6676(2) 0.0423(15) Uani 1 1 d . . . . .
C6C C 0.4199(3) 1.1185(3) 0.6663(2) 0.0422(15) Uani 1 1 d . . . . .
C7C C 0.3966(3) 1.2458(3) 0.6728(2) 0.0397(14) Uani 1 1 d . . . . .
C8C C 0.4502(3) 1.2454(3) 0.6714(2) 0.0418(15) Uani 1 1 d . . . . .
C9C C 0.4158(7) 1.3739(12) 0.7054(11) 0.076(8) Uani 0.55(3) 1 d D . P B 1
H9CA H 0.400802 1.419270 0.695838 0.092 Uiso 0.55(3) 1 calc R U P B 1
H9CB H 0.420857 1.371833 0.736911 0.092 Uiso 0.55(3) 1 calc R U P B 1
C10C C 0.4646(6) 1.3751(10) 0.7034(9) 0.058(5) Uani 0.55(3) 1 d D . P B 1
H10C H 0.489369 1.377029 0.733990 0.070 Uiso 0.55(3) 1 calc R U P B 1
H10D H 0.468228 1.419210 0.690443 0.070 Uiso 0.55(3) 1 calc R U P B 1
C11C C 0.4017(8) 1.3865(7) 0.6739(13) 0.058(7) Uani 0.45(3) 1 d D . P B 2
H11C H 0.381497 1.407134 0.645419 0.070 Uiso 0.45(3) 1 calc R U P B 2
H11D H 0.400787 1.420011 0.696193 0.070 Uiso 0.45(3) 1 calc R U P B 2
C12C C 0.4511(9) 1.3834(8) 0.6753(14) 0.062(8) Uani 0.45(3) 1 d D . P B 2
H12C H 0.471247 1.410222 0.701276 0.075 Uiso 0.45(3) 1 calc R U P B 2
H12D H 0.452299 1.410456 0.650043 0.075 Uiso 0.45(3) 1 calc R U P B 2
Fe01 Fe 0.59880(5) 0.50626(5) 0.65805(4) 0.0470(3) Uani 1 1 d . . . . .
O1 O 0.66572(19) 0.5311(2) 0.70985(17) 0.0572(13) Uani 1 1 d . . . . .
O2 O 0.5865(2) 0.4413(2) 0.70616(16) 0.0547(12) Uani 1 1 d . . . . .
O3 O 0.7075(2) 0.4795(3) 0.8233(2) 0.0794(17) Uani 1 1 d . . . . .
O4 O 0.6378(3) 0.3487(3) 0.8651(2) 0.091(2) Uani 1 1 d . . . . .
H4 H 0.605097 0.361935 0.859995 0.137 Uiso 1 1 calc R U . . .
O5 O 0.6345(2) 0.4329(2) 0.63304(17) 0.0572(13) Uani 1 1 d . . . . .
O6 O 0.6273(2) 0.5632(2) 0.61842(17) 0.0590(13) Uani 1 1 d . . . . .
O7 O 0.6844(2) 0.4151(3) 0.58788(19) 0.0711(15) Uani 1 1 d . . . . .
O8 O 0.6783(3) 0.5559(3) 0.5730(2) 0.0855(19) Uani 1 1 d . . . . .
O9 O 0.5541(2) 0.5846(2) 0.67069(17) 0.0589(13) Uani 1 1 d . . . . .
O10 O 0.5212(2) 0.4810(3) 0.61823(17) 0.0633(14) Uani 1 1 d . . . . .
O11 O 0.4663(2) 0.6237(3) 0.6553(2) 0.088(2) Uani 1 1 d . . . . .
O12 O 0.4307(3) 0.5107(3) 0.6008(2) 0.103(2) Uani 1 1 d . . . . .
C11 C 0.7060(3) 0.5114(4) 0.7852(3) 0.068(2) Uani 1 1 d . . . . .
H11 H 0.734496 0.542955 0.786456 0.082 Uiso 1 1 calc R U . . .
C12 C 0.6671(3) 0.5007(4) 0.7464(3) 0.0536(17) Uani 1 1 d . . . . .
C13 C 0.6230(3) 0.4512(3) 0.7438(2) 0.0500(16) Uani 1 1 d . . . . .
C14 C 0.6239(3) 0.4180(4) 0.7819(3) 0.0594(19) Uani 1 1 d . . . . .
H14 H 0.596188 0.385549 0.781194 0.071 Uiso 1 1 calc R U . . .
C15 C 0.6662(3) 0.4327(4) 0.8219(3) 0.070(2) Uani 1 1 d . . . . .
C16 C 0.6733(4) 0.4054(5) 0.8668(3) 0.079(2) Uani 1 1 d . . . . .
H16A H 0.712475 0.391720 0.880836 0.095 Uiso 1 1 calc R U . . .
H16B H 0.664694 0.441177 0.884821 0.095 Uiso 1 1 calc R U . . .
C17 C 0.6593(3) 0.4526(4) 0.6064(2) 0.0497(16) Uani 1 1 d . . . . .
C18 C 0.6552(3) 0.5317(4) 0.5976(2) 0.0511(16) Uani 1 1 d . . . . .
C19 C 0.5014(3) 0.5820(4) 0.6515(3) 0.0581(18) Uani 1 1 d . . . . .
C20 C 0.4818(3) 0.5202(4) 0.6205(3) 0.0632(19) Uani 1 1 d . . . . .
Fe02 Fe 0.39669(5) 0.48814(6) 0.83180(4) 0.0522(3) Uani 1 1 d . . . . .
O13 O 0.32890(19) 0.4611(2) 0.78086(18) 0.0592(13) Uani 1 1 d . . . . .
O14 O 0.4046(2) 0.5534(2) 0.78297(16) 0.0555(12) Uani 1 1 d . . . . .
O15 O 0.2867(2) 0.5096(3) 0.6662(2) 0.0792(17) Uani 1 1 d . . . . .
O16 O 0.3531(3) 0.6425(3) 0.6217(3) 0.101(2) Uani 1 1 d . . . . .
H16 H 0.386345 0.630432 0.629270 0.152 Uiso 1 1 calc R U . . .
O17 O 0.4762(2) 0.5137(2) 0.86955(17) 0.0619(13) Uani 1 1 d . . . . .
O18 O 0.4409(2) 0.4095(3) 0.81707(19) 0.0683(15) Uani 1 1 d . . . . .
O19 O 0.5661(2) 0.4827(3) 0.8837(2) 0.107(2) Uani 1 1 d . . . . .
O20 O 0.5261(3) 0.3688(3) 0.8311(3) 0.104(2) Uani 1 1 d . . . . .
O21 O 0.3636(2) 0.5628(2) 0.85884(17) 0.0597(13) Uani 1 1 d . . . . .
O22 O 0.3727(2) 0.4318(2) 0.87477(17) 0.0597(13) Uani 1 1 d . . . . .
O23 O 0.3205(2) 0.5803(3) 0.90843(18) 0.0703(15) Uani 1 1 d . . . . .
O24 O 0.3334(3) 0.4418(3) 0.9278(2) 0.097(2) Uani 1 1 d . . . . .
C21 C 0.2871(3) 0.4773(4) 0.7043(3) 0.069(2) Uani 1 1 d . . . . .
H21 H 0.259392 0.444720 0.703227 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3265(3) 0.4917(4) 0.7433(3) 0.0552(17) Uani 1 1 d . . . . .
C23 C 0.3689(3) 0.5429(4) 0.7447(3) 0.0522(16) Uani 1 1 d . . . . .
C24 C 0.3666(3) 0.5748(3) 0.7058(2) 0.0525(17) Uani 1 1 d . . . . .
H24 H 0.392941 0.608701 0.706151 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3266(3) 0.5581(4) 0.6665(3) 0.067(2) Uani 1 1 d . . . . .
C26 C 0.3183(4) 0.5848(5) 0.6213(3) 0.082(3) Uani 1 1 d . . . . .
H26A H 0.326957 0.548761 0.603412 0.099 Uiso 1 1 calc R U . . .
H26B H 0.278928 0.597541 0.607631 0.099 Uiso 1 1 calc R U . . .
C27 C 0.5149(3) 0.4743(4) 0.8664(3) 0.064(2) Uani 1 1 d . . . . .
C28 C 0.4937(3) 0.4121(4) 0.8358(3) 0.061(2) Uani 1 1 d . . . . .
C29 C 0.3438(3) 0.5442(4) 0.8887(2) 0.0492(16) Uani 1 1 d . . . . .
C30 C 0.3498(3) 0.4641(4) 0.8985(3) 0.0555(18) Uani 1 1 d . . . . .
S1A S 0.36815(8) 0.85370(9) 0.54616(7) 0.0562(5) Uani 1 1 d . . . . .
S2A S 0.22917(7) 0.85288(9) 0.54992(6) 0.0514(4) Uani 1 1 d . . . . .
S3A S 0.35451(7) 1.00302(9) 0.54229(6) 0.0496(4) Uani 1 1 d . . . . .
S4A S 0.23765(7) 1.00248(9) 0.54434(6) 0.0493(4) Uani 1 1 d . . . . .
S5A S 0.35583(7) 1.16734(9) 0.54389(6) 0.0506(4) Uani 1 1 d . . . . .
S6A S 0.23832(7) 1.16964(9) 0.54409(6) 0.0498(4) Uani 1 1 d . . . . .
S7A S 0.37295(8) 1.31762(9) 0.55385(7) 0.0601(5) Uani 1 1 d . . . . .
S8A S 0.23203(8) 1.31896(9) 0.55410(7) 0.0539(5) Uani 1 1 d . . . . .
C1A C 0.3192(3) 0.7838(4) 0.5351(3) 0.059(2) Uani 1 1 d . . . . .
H1AA H 0.296794 0.784747 0.503911 0.070 Uiso 1 1 calc R U . . .
H1AB H 0.340453 0.741211 0.540635 0.070 Uiso 1 1 calc R U . . .
C2A C 0.2803(3) 0.7838(4) 0.5616(3) 0.068(2) Uani 1 1 d . . . . .
H2AA H 0.302820 0.785932 0.592798 0.082 Uiso 1 1 calc R U . . .
H2AB H 0.259979 0.740577 0.556761 0.082 Uiso 1 1 calc R U . . .
C3A C 0.3248(3) 0.9235(3) 0.5459(2) 0.0406(15) Uani 1 1 d . . . . .
C4A C 0.2708(3) 0.9229(3) 0.5471(2) 0.0413(15) Uani 1 1 d . . . . .
C5A C 0.2962(3) 1.0509(3) 0.5441(2) 0.0410(15) Uani 1 1 d . . . . .
C6A C 0.2970(3) 1.1210(3) 0.5445(2) 0.0431(15) Uani 1 1 d . . . . .
C7A C 0.3272(3) 1.2482(3) 0.5491(2) 0.0486(17) Uani 1 1 d . . . . .
C8A C 0.2732(3) 1.2483(3) 0.5500(2) 0.0435(15) Uani 1 1 d . . . . .
C9A C 0.3237(3) 1.3872(3) 0.5395(3) 0.062(2) Uani 1 1 d . . . . .
H9AA H 0.344673 1.430005 0.544875 0.074 Uiso 1 1 calc R U . . .
H9AB H 0.302941 1.384737 0.507960 0.074 Uiso 1 1 calc R U . . .
C10A C 0.2821(3) 1.3882(4) 0.5645(3) 0.062(2) Uani 1 1 d . . . . .
H10E H 0.261058 1.430943 0.557725 0.074 Uiso 1 1 calc R U . . .
H10F H 0.303233 1.388647 0.595997 0.074 Uiso 1 1 calc R U . . .
S1B S 0.49420(7) 0.76550(9) 0.56667(6) 0.0511(4) Uani 1 1 d . . . . .
S2B S 0.63267(8) 0.76539(9) 0.56166(7) 0.0543(5) Uani 1 1 d . . . . .
S3B S 0.50531(7) 0.91538(9) 0.56451(7) 0.0540(5) Uani 1 1 d . . . . .
S4B S 0.62146(7) 0.91474(9) 0.56153(7) 0.0520(5) Uani 1 1 d . . . . .
S5B S 0.50539(7) 1.08143(9) 0.56416(7) 0.0527(5) Uani 1 1 d . . . . .
S6B S 0.62214(7) 1.08012(9) 0.56201(7) 0.0523(5) Uani 1 1 d . . . . .
S7B S 0.49504(8) 1.23058(9) 0.56553(7) 0.0552(5) Uani 1 1 d . . . . .
S8B S 0.63397(8) 1.23072(9) 0.56157(7) 0.0531(5) Uani 1 1 d . . . . .
C1B C 0.5431(3) 0.6952(3) 0.5757(2) 0.0449(16) Uani 1 1 d . . . . .
H1BA H 0.566194 0.694876 0.606747 0.054 Uiso 1 1 calc R U . . .
H1BB H 0.521678 0.652728 0.569769 0.054 Uiso 1 1 calc R U . . .
C2B C 0.5819(3) 0.6964(3) 0.5479(2) 0.0454(16) Uani 1 1 d . . . . .
H2BA H 0.559036 0.700506 0.516847 0.054 Uiso 1 1 calc R U . . .
H2BB H 0.602043 0.653141 0.551489 0.054 Uiso 1 1 calc R U . . .
C3B C 0.5364(3) 0.8353(3) 0.5647(2) 0.0417(15) Uani 1 1 d . . . . .
C4B C 0.5903(3) 0.8359(3) 0.5630(2) 0.0424(15) Uani 1 1 d . . . . .
C5B C 0.5639(2) 0.9632(3) 0.5635(2) 0.0406(15) Uani 1 1 d . . . . .
C6B C 0.5636(3) 1.0333(3) 0.5633(2) 0.0424(16) Uani 1 1 d . . . . .
C7B C 0.5378(3) 1.1609(3) 0.5641(2) 0.0422(15) Uani 1 1 d . . . . .
C8B C 0.5911(3) 1.1607(3) 0.5627(2) 0.0427(15) Uani 1 1 d . . . . .
C9B C 0.5442(3) 1.3007(3) 0.5756(2) 0.0495(17) Uani 1 1 d . . . . .
H9BA H 0.523146 1.343428 0.569636 0.059 Uiso 1 1 calc R U . . .
H9BB H 0.567096 1.300575 0.606692 0.059 Uiso 1 1 calc R U . . .
C10B C 0.5831(3) 1.2981(3) 0.5476(2) 0.0513(18) Uani 1 1 d . . . . .
H10G H 0.602976 1.341534 0.550494 0.062 Uiso 1 1 calc R U . . .
H10H H 0.560120 1.293046 0.516681 0.062 Uiso 1 1 calc R U . . .
S1F S 0.27825(8) 0.76446(8) 0.85432(6) 0.0514(5) Uani 1 1 d . . . . .
S2F S 0.34090(7) 0.76532(8) 0.76994(6) 0.0458(4) Uani 1 1 d . . . . .
S3F S 0.28775(8) 0.91461(8) 0.85033(6) 0.0490(4) Uani 1 1 d . . . . .
S4F S 0.33538(8) 0.91492(8) 0.77710(6) 0.0503(4) Uani 1 1 d . . . . .
S5F S 0.28709(8) 1.08072(8) 0.84923(6) 0.0493(4) Uani 1 1 d . . . . .
S6F S 0.33363(8) 1.07871(8) 0.77557(6) 0.0501(4) Uani 1 1 d . . . . .
S7F S 0.28091(8) 1.22993(8) 0.85490(6) 0.0479(4) Uani 1 1 d . . . . .
S8F S 0.33852(8) 1.22819(8) 0.76723(6) 0.0487(4) Uani 1 1 d . . . . .
C1F C 0.2845(3) 0.6948(3) 0.8192(2) 0.0438(16) Uani 1 1 d . . . . .
H1FA H 0.282945 0.651810 0.834190 0.053 Uiso 1 1 calc R U . . .
H1FB H 0.252282 0.695932 0.792143 0.053 Uiso 1 1 calc R U . . .
C2F C 0.3378(3) 0.6965(3) 0.8073(2) 0.0471(17) Uani 1 1 d . . . . .
H2FA H 0.341767 0.653107 0.793726 0.057 Uiso 1 1 calc R U . . .
H2FB H 0.369779 0.701010 0.834403 0.057 Uiso 1 1 calc R U . . .
C3F C 0.2977(3) 0.8340(3) 0.8285(2) 0.0375(14) Uani 1 1 d . . . . .
C4F C 0.3211(2) 0.8350(3) 0.7957(2) 0.0397(15) Uani 1 1 d . . . . .
C5F C 0.3100(3) 0.9622(3) 0.8130(2) 0.0431(15) Uani 1 1 d . . . . .
C6F C 0.3099(3) 1.0319(3) 0.8123(2) 0.0400(14) Uani 1 1 d . . . . .
C7F C 0.2985(3) 1.1602(3) 0.8279(2) 0.0368(14) Uani 1 1 d . . . . .
C8F C 0.3214(3) 1.1588(3) 0.7950(2) 0.0384(14) Uani 1 1 d . . . . .
C9F C 0.2887(3) 1.3010(3) 0.8207(2) 0.0450(16) Uani 1 1 d . . . . .
H9FA H 0.254947 1.303647 0.794780 0.054 Uiso 1 1 calc R U . . .
H9FB H 0.291082 1.343233 0.837314 0.054 Uiso 1 1 calc R U . . .
C10F C 0.3396(3) 1.2961(3) 0.8055(2) 0.0501(17) Uani 1 1 d . . . . .
H10I H 0.372886 1.290325 0.831400 0.060 Uiso 1 1 calc R U . . .
H10J H 0.343655 1.339259 0.791659 0.060 Uiso 1 1 calc R U . . .
S1G S 0.41124(8) 0.76776(9) 0.98247(6) 0.0507(4) Uani 1 1 d . . . . .
S2G S 0.46813(8) 0.76602(9) 0.89483(6) 0.0507(4) Uani 1 1 d . . . . .
S3G S 0.41562(8) 0.91821(9) 0.97411(6) 0.0529(5) Uani 1 1 d . . . . .
S4G S 0.46046(8) 0.91539(9) 0.89931(6) 0.0528(5) Uani 1 1 d . . . . .
S5G S 0.41288(9) 1.08264(9) 0.97154(7) 0.0553(5) Uani 1 1 d . . . . .
S6G S 0.45806(8) 1.08216(9) 0.89697(6) 0.0507(4) Uani 1 1 d . . . . .
S7G S 0.41177(8) 1.23202(9) 0.98086(6) 0.0512(4) Uani 1 1 d . . . . .
S8G S 0.46958(8) 1.23225(9) 0.89337(6) 0.0525(5) Uani 1 1 d . . . . .
C1G C 0.4086(3) 0.6997(3) 0.9437(2) 0.0541(19) Uani 1 1 d . . . . .
H1GA H 0.404353 0.656384 0.957385 0.065 Uiso 1 1 calc R U . . .
H1GB H 0.375237 0.705955 0.917896 0.065 Uiso 1 1 calc R U . . .
C2G C 0.4588(3) 0.6952(3) 0.9288(2) 0.0501(18) Uani 1 1 d . . . . .
H2GA H 0.456366 0.653025 0.912151 0.060 Uiso 1 1 calc R U . . .
H2GB H 0.492323 0.692154 0.954869 0.060 Uiso 1 1 calc R U . . .
C3G C 0.4287(3) 0.8376(3) 0.9552(2) 0.0414(15) Uani 1 1 d . . . . .
C4G C 0.4504(3) 0.8356(3) 0.9221(2) 0.0384(14) Uani 1 1 d . . . . .
C5G C 0.4379(2) 0.9644(3) 0.9363(2) 0.0424(16) Uani 1 1 d . . . . .
C6G C 0.4371(3) 1.0344(3) 0.9354(2) 0.0450(16) Uani 1 1 d . . . . .
C7G C 0.4280(3) 1.1626(3) 0.9531(2) 0.0414(15) Uani 1 1 d . . . . .
C8G C 0.4497(3) 1.1623(3) 0.9199(2) 0.0412(15) Uani 1 1 d . . . . .
C9G C 0.4109(3) 1.3004(3) 0.9426(2) 0.0458(16) Uani 1 1 d . . . . .
H9GA H 0.377821 1.295076 0.916405 0.055 Uiso 1 1 calc R U . . .
H9GB H 0.407376 1.343815 0.956310 0.055 Uiso 1 1 calc R U . . .
C10G C 0.4631(3) 1.3027(3) 0.9283(2) 0.0465(17) Uani 1 1 d . . . . .
H10K H 0.496381 1.303282 0.954605 0.056 Uiso 1 1 calc R U . . .
H10L H 0.462806 1.345356 0.912417 0.056 Uiso 1 1 calc R U . . .
S1D S 0.61736(7) 0.76444(9) 0.68849(6) 0.0487(4) Uani 1 1 d . . . . .
S2D S 0.75453(7) 0.76438(8) 0.68069(7) 0.0503(4) Uani 1 1 d . . . . .
S3D S 0.63024(7) 0.91511(9) 0.68973(7) 0.0529(5) Uani 1 1 d . . . . .
S4D S 0.74628(7) 0.91304(9) 0.68598(7) 0.0530(5) Uani 1 1 d . . . . .
S5D S 0.63087(7) 1.07963(9) 0.68819(7) 0.0528(5) Uani 1 1 d . . . . .
S6D S 0.74825(7) 1.07898(8) 0.68741(7) 0.0507(5) Uani 1 1 d . . . . .
S7D S 0.61902(8) 1.22865(9) 0.68729(7) 0.0566(5) Uani 1 1 d . . . . .
S8D S 0.75951(7) 1.22974(8) 0.68638(6) 0.0485(4) Uani 1 1 d . . . . .
C1D C 0.6688(3) 0.6974(3) 0.7029(2) 0.0417(15) Uani 1 1 d . . . . .
H1DA H 0.692446 0.703726 0.733550 0.050 Uiso 1 1 calc R U . . .
H1DB H 0.649264 0.653898 0.701117 0.050 Uiso 1 1 calc R U . . .
C2D C 0.7066(3) 0.6934(3) 0.6742(2) 0.0441(16) Uani 1 1 d . . . . .
H2DA H 0.682916 0.690917 0.643363 0.053 Uiso 1 1 calc R U . . .
H2DB H 0.728495 0.651350 0.681176 0.053 Uiso 1 1 calc R U . . .
C3D C 0.6597(3) 0.8345(3) 0.6870(2) 0.0381(14) Uani 1 1 d . . . . .
C4D C 0.7131(3) 0.8338(3) 0.6845(2) 0.0375(14) Uani 1 1 d . . . . .
C5D C 0.6895(3) 0.9617(3) 0.6880(2) 0.0399(14) Uani 1 1 d . . . . .
C6D C 0.6890(3) 1.0325(3) 0.6875(2) 0.0391(14) Uani 1 1 d . . . . .
C7D C 0.6629(3) 1.1591(3) 0.6878(2) 0.0413(15) Uani 1 1 d . . . . .
C8D C 0.7165(3) 1.1591(3) 0.6868(2) 0.0405(15) Uani 1 1 d . . . . .
C9D C 0.6682(3) 1.2987(3) 0.7000(2) 0.0499(18) Uani 1 1 d . . . . .
H9DA H 0.647053 1.341347 0.694071 0.060 Uiso 1 1 calc R U . . .
H9DB H 0.689373 1.297466 0.731480 0.060 Uiso 1 1 calc R U . . .
C10D C 0.7094(3) 1.2985(3) 0.6744(2) 0.0486(17) Uani 1 1 d . . . . .
H10M H 0.730197 1.341486 0.680120 0.058 Uiso 1 1 calc R U . . .
H10N H 0.688037 1.297187 0.642985 0.058 Uiso 1 1 calc R U . . .
S1H S 0.60044(8) 0.67697(9) 0.92346(7) 0.0586(5) Uani 1 1 d . . . . .
S2H S 0.74154(8) 0.67841(9) 0.92321(7) 0.0547(5) Uani 1 1 d . . . . .
S3H S 0.61042(7) 0.82803(9) 0.92123(6) 0.0475(4) Uani 1 1 d . . . . .
S4H S 0.72819(7) 0.82777(9) 0.92188(6) 0.0503(4) Uani 1 1 d . . . . .
S5H S 0.61130(7) 0.99406(9) 0.92151(6) 0.0504(4) Uani 1 1 d . . . . .
S6H S 0.72816(7) 0.99271(9) 0.91998(6) 0.0499(4) Uani 1 1 d . . . . .
S7H S 0.60177(7) 1.14342(9) 0.92439(6) 0.0515(5) Uani 1 1 d . . . . .
S8H S 0.74220(8) 1.14187(9) 0.92305(7) 0.0559(5) Uani 1 1 d . . . . .
C1H C 0.6519(3) 0.6093(3) 0.9390(3) 0.060(2) Uani 1 1 d . . . . .
H1HA H 0.673375 0.614354 0.970252 0.072 Uiso 1 1 calc R U . . .
H1HB H 0.632020 0.565790 0.935431 0.072 Uiso 1 1 calc R U . . .
C2H C 0.6925(3) 0.6069(3) 0.9131(3) 0.060(2) Uani 1 1 d . . . . .
H2HA H 0.671015 0.605636 0.881734 0.073 Uiso 1 1 calc R U . . .
H2HB H 0.714155 0.564667 0.920338 0.073 Uiso 1 1 calc R U . . .
C3H C 0.6428(3) 0.7476(3) 0.9225(2) 0.0443(16) Uani 1 1 d . . . . .
C4H C 0.6968(3) 0.7472(3) 0.9227(2) 0.0448(16) Uani 1 1 d . . . . .
C5H C 0.6692(3) 0.8749(3) 0.9219(2) 0.0430(15) Uani 1 1 d . . . . .
C6H C 0.6697(3) 0.9459(3) 0.9213(2) 0.0439(15) Uani 1 1 d . . . . .
C7H C 0.6441(3) 1.0728(3) 0.9231(2) 0.0400(15) Uani 1 1 d . . . . .
C8H C 0.6985(3) 1.0723(3) 0.9230(2) 0.0414(15) Uani 1 1 d . . . . .
C9H C 0.6521(3) 1.2134(4) 0.9345(2) 0.0545(18) Uani 1 1 d . . . . .
H9HA H 0.631273 1.256236 0.927750 0.065 Uiso 1 1 calc R U . . .
H9HB H 0.674044 1.213876 0.965773 0.065 Uiso 1 1 calc R U . . .
C10H C 0.6918(3) 1.2102(3) 0.9083(2) 0.0531(18) Uani 1 1 d . . . . .
H10O H 0.712231 1.253335 0.911851 0.064 Uiso 1 1 calc R U . . .
H10P H 0.669852 1.205614 0.877124 0.064 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 0 7 0.0299
-13 0 -7 0.0299
-15 -3 2 0.0496
-6 -4 20 0.0591
-2 12 0 0.1364
2 -13 1 0.1197
7 -1 -20 0.0475
-7 11 6 0.1272
-12 0 18 0.0541
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
C3E S1E C1E 98.7(7) . . ?
C3E S1E C11E 101.3(6) . . ?
C4E S2E C2E 98.3(10) . . ?
C4E S2E C12E 101.3(7) . . ?
C5E S3E C3E 95.1(3) . . ?
C5E S4E C4E 95.3(3) . . ?
C7E S5E C6E 95.1(3) . . ?
C6E S6E C8E 95.2(3) . . ?
C7E S7E C9E 100.3(4) . . ?
C8E S8E C10E 104.5(4) . . ?
S1E C1E H1EA 104.8 . . ?
S1E C1E H1EB 104.8 . . ?
H1EA C1E H1EB 105.8 . . ?
C2E C1E S1E 129.9(18) . . ?
C2E C1E H1EA 104.8 . . ?
C2E C1E H1EB 104.8 . . ?
S2E C2E H2EA 105.5 . . ?
S2E C2E H2EB 105.5 . . ?
C1E C2E S2E 127.2(19) . . ?
C1E C2E H2EA 105.5 . . ?
C1E C2E H2EB 105.5 . . ?
H2EA C2E H2EB 106.1 . . ?
S1E C3E S3E 115.1(4) . . ?
C4E C3E S1E 128.0(5) . . ?
C4E C3E S3E 116.8(5) . . ?
S2E C4E S4E 115.4(3) . . ?
C3E C4E S2E 128.2(5) . . ?
C3E C4E S4E 116.4(5) . . ?
S4E C5E S3E 116.3(4) . . ?
C6E C5E S3E 121.3(5) . . ?
C6E C5E S4E 122.4(5) . . ?
S6E C6E S5E 115.4(4) . . ?
C5E C6E S5E 122.0(5) . . ?
C5E C6E S6E 122.6(5) . . ?
S5E C7E S7E 115.7(4) . . ?
C8E C7E S5E 116.9(5) . . ?
C8E C7E S7E 127.3(5) . . ?
S6E C8E S8E 114.3(4) . . ?
C7E C8E S6E 117.4(5) . . ?
C7E C8E S8E 128.3(5) . . ?
S7E C9E H9EA 106.8 . . ?
S7E C9E H9EB 106.8 . . ?
H9EA C9E H9EB 106.7 . . ?
C10E C9E S7E 122.1(7) . . ?
C10E C9E H9EA 106.8 . . ?
C10E C9E H9EB 106.8 . . ?
S8E C10E H10A 107.6 . . ?
S8E C10E H10B 107.6 . . ?
C9E C10E S8E 118.9(7) . . ?
C9E C10E H10A 107.6 . . ?
C9E C10E H10B 107.6 . . ?
H10A C10E H10B 107.0 . . ?
S1E C11E H11A 106.2 . . ?
S1E C11E H11B 106.2 . . ?
H11A C11E H11B 106.4 . . ?
C12E C11E S1E 124.7(14) . . ?
C12E C11E H11A 106.2 . . ?
C12E C11E H11B 106.2 . . ?
S2E C12E H12A 105.7 . . ?
S2E C12E H12B 105.7 . . ?
C11E C12E S2E 126.6(14) . . ?
C11E C12E H12A 105.7 . . ?
C11E C12E H12B 105.7 . . ?
H12A C12E H12B 106.1 . . ?
C3C S1C C1C 103.8(3) . . ?
C4C S2C C2C 99.7(3) . . ?
C5C S3C C3C 95.1(3) . . ?
C5C S4C C4C 94.7(3) . . ?
C6C S5C C7C 94.2(3) . . ?
C6C S6C C8C 95.4(3) . . ?
C7C S7C C9C 98.7(6) . . ?
C7C S7C C11C 101.6(6) . . ?
C8C S8C C10C 99.7(6) . . ?
C8C S8C C12C 100.5(7) . . ?
S1C C1C H1CA 108.3 . . ?
S1C C1C H1CB 108.3 . . ?
H1CA C1C H1CB 107.4 . . ?
C2C C1C S1C 115.9(5) . . ?
C2C C1C H1CA 108.3 . . ?
C2C C1C H1CB 108.3 . . ?
S2C C2C H2CA 108.5 . . ?
S2C C2C H2CB 108.5 . . ?
C1C C2C S2C 115.1(5) . . ?
C1C C2C H2CA 108.5 . . ?
C1C C2C H2CB 108.5 . . ?
H2CA C2C H2CB 107.5 . . ?
S3C C3C S1C 114.5(4) . . ?
C4C C3C S1C 128.2(5) . . ?
C4C C3C S3C 117.3(5) . . ?
S2C C4C S4C 115.4(4) . . ?
C3C C4C S2C 127.7(5) . . ?
C3C C4C S4C 116.9(5) . . ?
S3C C5C S4C 115.4(4) . . ?
C6C C5C S3C 123.2(5) . . ?
C6C C5C S4C 121.3(5) . . ?
S6C C6C S5C 116.1(4) . . ?
C5C C6C S5C 122.1(5) . . ?
C5C C6C S6C 121.8(5) . . ?
S7C C7C S5C 115.3(4) . . ?
C8C C7C S5C 117.4(5) . . ?
C8C C7C S7C 127.2(5) . . ?
S8C C8C S6C 114.8(3) . . ?
C7C C8C S6C 116.3(5) . . ?
C7C C8C S8C 128.9(5) . . ?
S7C C9C H9CA 104.6 . . ?
S7C C9C H9CB 104.6 . . ?
H9CA C9C H9CB 105.7 . . ?
C10C C9C S7C 130.6(12) . . ?
C10C C9C H9CA 104.6 . . ?
C10C C9C H9CB 104.6 . . ?
S8C C10C H10C 105.5 . . ?
S8C C10C H10D 105.5 . . ?
C9C C10C S8C 127.3(12) . . ?
C9C C10C H10C 105.5 . . ?
C9C C10C H10D 105.5 . . ?
H10C C10C H10D 106.1 . . ?
S7C C11C H11C 105.6 . . ?
S7C C11C H11D 105.6 . . ?
H11C C11C H11D 106.1 . . ?
C12C C11C S7C 127.0(14) . . ?
C12C C11C H11C 105.6 . . ?
C12C C11C H11D 105.6 . . ?
S8C C12C H12C 104.1 . . ?
S8C C12C H12D 104.1 . . ?
C11C C12C S8C 132.6(15) . . ?
C11C C12C H12C 104.1 . . ?
C11C C12C H12D 104.1 . . ?
H12C C12C H12D 105.5 . . ?
O1 Fe01 O2 79.74(19) . . ?
O1 Fe01 O9 91.2(2) . . ?
O1 Fe01 O10 164.7(2) . . ?
O5 Fe01 O1 98.2(2) . . ?
O5 Fe01 O2 92.78(19) . . ?
O5 Fe01 O9 168.6(2) . . ?
O5 Fe01 O10 92.1(2) . . ?
O6 Fe01 O1 90.8(2) . . ?
O6 Fe01 O2 168.0(2) . . ?
O6 Fe01 O5 81.2(2) . . ?
O6 Fe01 O9 92.2(2) . . ?
O6 Fe01 O10 102.0(2) . . ?
O9 Fe01 O2 95.3(2) . . ?
O10 Fe01 O2 88.5(2) . . ?
O10 Fe01 O9 80.1(2) . . ?
C12 O1 Fe01 113.9(4) . . ?
C13 O2 Fe01 111.9(4) . . ?
C11 O3 C15 118.5(7) . . ?
C16 O4 H4 109.5 . . ?
C17 O5 Fe01 115.6(4) . . ?
C18 O6 Fe01 115.7(4) . . ?
C19 O9 Fe01 115.6(5) . . ?
C20 O10 Fe01 115.1(5) . . ?
O3 C11 H11 117.8 . . ?
C12 C11 O3 124.5(8) . . ?
C12 C11 H11 117.8 . . ?
O1 C12 C11 124.6(7) . . ?
O1 C12 C13 117.0(7) . . ?
C11 C12 C13 118.5(8) . . ?
O2 C13 C12 117.3(7) . . ?
O2 C13 C14 124.7(7) . . ?
C14 C13 C12 118.0(7) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(7) . . ?
C15 C14 H14 119.9 . . ?
O3 C15 C14 120.4(8) . . ?
O3 C15 C16 110.8(8) . . ?
C14 C15 C16 128.7(8) . . ?
O4 C16 C15 111.6(8) . . ?
O4 C16 H16A 109.3 . . ?
O4 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
O5 C17 C18 113.7(6) . . ?
O7 C17 O5 125.4(7) . . ?
O7 C17 C18 120.9(7) . . ?
O6 C18 C17 113.7(6) . . ?
O8 C18 O6 127.4(7) . . ?
O8 C18 C17 118.9(7) . . ?
O9 C19 C20 114.3(7) . . ?
O11 C19 O9 126.2(8) . . ?
O11 C19 C20 119.6(7) . . ?
O10 C20 C19 114.8(7) . . ?
O12 C20 O10 124.9(9) . . ?
O12 C20 C19 120.3(8) . . ?
O13 Fe02 O14 79.3(2) . . ?
O13 Fe02 O17 163.3(2) . . ?
O13 Fe02 O18 89.6(2) . . ?
O13 Fe02 O21 100.5(2) . . ?
O17 Fe02 O14 89.0(2) . . ?
O17 Fe02 O18 79.8(2) . . ?
O18 Fe02 O14 95.8(2) . . ?
O21 Fe02 O14 91.6(2) . . ?
O21 Fe02 O17 91.5(2) . . ?
O21 Fe02 O18 168.4(2) . . ?
O22 Fe02 O13 92.8(2) . . ?
O22 Fe02 O14 168.3(2) . . ?
O22 Fe02 O17 100.5(2) . . ?
O22 Fe02 O18 92.8(2) . . ?
O22 Fe02 O21 81.3(2) . . ?
C22 O13 Fe02 113.2(4) . . ?
C23 O14 Fe02 114.4(4) . . ?
C21 O15 C25 121.0(7) . . ?
C26 O16 H16 109.5 . . ?
C27 O17 Fe02 115.5(5) . . ?
C28 O18 Fe02 115.0(5) . . ?
C29 O21 Fe02 115.6(4) . . ?
C30 O22 Fe02 115.7(5) . . ?
O15 C21 H21 119.4 . . ?
C22 C21 O15 121.2(7) . . ?
C22 C21 H21 119.4 . . ?
O13 C22 C21 123.2(7) . . ?
O13 C22 C23 117.8(7) . . ?
C21 C22 C23 118.9(8) . . ?
O14 C23 C22 114.8(7) . . ?
O14 C23 C24 127.3(7) . . ?
C24 C23 C22 117.9(7) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(7) . . ?
C25 C24 H24 119.1 . . ?
O15 C25 C26 111.2(7) . . ?
C24 C25 O15 119.0(8) . . ?
C24 C25 C26 129.8(8) . . ?
O16 C26 C25 112.1(8) . . ?
O16 C26 H26A 109.2 . . ?
O16 C26 H26B 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
O17 C27 C28 114.5(7) . . ?
O19 C27 O17 126.5(8) . . ?
O19 C27 C28 118.9(8) . . ?
O18 C28 C27 115.1(7) . . ?
O20 C28 O18 123.4(8) . . ?
O20 C28 C27 121.5(8) . . ?
O21 C29 C30 113.5(6) . . ?
O23 C29 O21 126.6(7) . . ?
O23 C29 C30 119.9(7) . . ?
O22 C30 C29 113.9(6) . . ?
O24 C30 O22 128.0(7) . . ?
O24 C30 C29 118.0(7) . . ?
C3A S1A C1A 102.2(3) . . ?
C4A S2A C2A 101.6(3) . . ?
C3A S3A C5A 95.6(3) . . ?
C5A S4A C4A 95.6(3) . . ?
C6A S5A C7A 95.4(3) . . ?
C6A S6A C8A 95.2(3) . . ?
C7A S7A C9A 101.0(3) . . ?
C8A S8A C10A 102.5(3) . . ?
S1A C1A H1AA 108.5 . . ?
S1A C1A H1AB 108.5 . . ?
H1AA C1A H1AB 107.5 . . ?
C2A C1A S1A 114.9(5) . . ?
C2A C1A H1AA 108.5 . . ?
C2A C1A H1AB 108.5 . . ?
S2A C2A H2AA 108.4 . . ?
S2A C2A H2AB 108.4 . . ?
C1A C2A S2A 115.6(6) . . ?
C1A C2A H2AA 108.4 . . ?
C1A C2A H2AB 108.4 . . ?
H2AA C2A H2AB 107.4 . . ?
S1A C3A S3A 114.9(4) . . ?
C4A C3A S1A 127.9(5) . . ?
C4A C3A S3A 117.1(5) . . ?
S2A C4A S4A 114.8(3) . . ?
C3A C4A S2A 128.5(5) . . ?
C3A C4A S4A 116.6(5) . . ?
S4A C5A S3A 114.8(4) . . ?
C6A C5A S3A 121.7(5) . . ?
C6A C5A S4A 123.5(5) . . ?
S5A C6A S6A 115.5(4) . . ?
C5A C6A S5A 122.1(5) . . ?
C5A C6A S6A 122.4(5) . . ?
S7A C7A S5A 115.4(4) . . ?
C8A C7A S5A 116.1(5) . . ?
C8A C7A S7A 128.5(5) . . ?
S6A C8A S8A 114.7(4) . . ?
C7A C8A S6A 117.4(5) . . ?
C7A C8A S8A 127.9(5) . . ?
S7A C9A H9AA 108.7 . . ?
S7A C9A H9AB 108.7 . . ?
H9AA C9A H9AB 107.6 . . ?
C10A C9A S7A 114.3(5) . . ?
C10A C9A H9AA 108.7 . . ?
C10A C9A H9AB 108.7 . . ?
S8A C10A H10E 108.1 . . ?
S8A C10A H10F 108.1 . . ?
C9A C10A S8A 116.8(5) . . ?
C9A C10A H10E 108.1 . . ?
C9A C10A H10F 108.1 . . ?
H10E C10A H10F 107.3 . . ?
C3B S1B C1B 102.5(3) . . ?
C4B S2B C2B 102.1(3) . . ?
C5B S3B C3B 96.0(3) . . ?
C4B S4B C5B 95.7(3) . . ?
C6B S5B C7B 95.1(3) . . ?
C6B S6B C8B 95.4(3) . . ?
C7B S7B C9B 102.1(3) . . ?
C8B S8B C10B 101.0(3) . . ?
S1B C1B H1BA 108.5 . . ?
S1B C1B H1BB 108.5 . . ?
H1BA C1B H1BB 107.5 . . ?
C2B C1B S1B 115.2(4) . . ?
C2B C1B H1BA 108.5 . . ?
C2B C1B H1BB 108.5 . . ?
S2B C2B H2BA 108.8 . . ?
S2B C2B H2BB 108.8 . . ?
C1B C2B S2B 113.7(5) . . ?
C1B C2B H2BA 108.8 . . ?
C1B C2B H2BB 108.8 . . ?
H2BA C2B H2BB 107.7 . . ?
S1B C3B S3B 115.4(4) . . ?
C4B C3B S1B 128.7(5) . . ?
C4B C3B S3B 115.8(5) . . ?
S4B C4B S2B 114.7(4) . . ?
C3B C4B S2B 127.5(5) . . ?
C3B C4B S4B 117.8(5) . . ?
S4B C5B S3B 114.7(4) . . ?
C6B C5B S3B 122.1(5) . . ?
C6B C5B S4B 123.2(5) . . ?
S6B C6B S5B 115.5(4) . . ?
C5B C6B S5B 122.9(5) . . ?
C5B C6B S6B 121.6(5) . . ?
S7B C7B S5B 113.9(4) . . ?
C8B C7B S5B 117.4(5) . . ?
C8B C7B S7B 128.7(5) . . ?
S8B C8B S6B 115.2(4) . . ?
C7B C8B S6B 116.6(5) . . ?
C7B C8B S8B 128.2(5) . . ?
S7B C9B H9BA 108.8 . . ?
S7B C9B H9BB 108.8 . . ?
H9BA C9B H9BB 107.7 . . ?
C10B C9B S7B 113.6(5) . . ?
C10B C9B H9BA 108.8 . . ?
C10B C9B H9BB 108.8 . . ?
S8B C10B H10G 108.6 . . ?
S8B C10B H10H 108.6 . . ?
C9B C10B S8B 114.7(5) . . ?
C9B C10B H10G 108.6 . . ?
C9B C10B H10H 108.6 . . ?
H10G C10B H10H 107.6 . . ?
C3F S1F C1F 101.7(3) . . ?
C4F S2F C2F 100.9(3) . . ?
C5F S3F C3F 95.1(3) . . ?
C5F S4F C4F 95.2(3) . . ?
C6F S5F C7F 95.2(3) . . ?
C6F S6F C8F 95.5(3) . . ?
C7F S7F C9F 102.0(3) . . ?
C8F S8F C10F 100.4(3) . . ?
S1F C1F H1FA 108.8 . . ?
S1F C1F H1FB 108.8 . . ?
H1FA C1F H1FB 107.7 . . ?
C2F C1F S1F 113.7(5) . . ?
C2F C1F H1FA 108.8 . . ?
C2F C1F H1FB 108.8 . . ?
S2F C2F H2FA 108.7 . . ?
S2F C2F H2FB 108.7 . . ?
C1F C2F S2F 114.4(4) . . ?
C1F C2F H2FA 108.7 . . ?
C1F C2F H2FB 108.7 . . ?
H2FA C2F H2FB 107.6 . . ?
S1F C3F S3F 114.3(4) . . ?
C4F C3F S1F 129.4(5) . . ?
C4F C3F S3F 116.2(5) . . ?
S2F C4F S4F 114.6(4) . . ?
C3F C4F S2F 127.8(5) . . ?
C3F C4F S4F 117.6(5) . . ?
S3F C5F S4F 115.6(4) . . ?
C6F C5F S3F 123.2(5) . . ?
C6F C5F S4F 121.2(5) . . ?
S6F C6F S5F 115.2(3) . . ?
C5F C6F S5F 122.2(5) . . ?
C5F C6F S6F 122.6(5) . . ?
S7F C7F S5F 113.7(3) . . ?
C8F C7F S5F 116.6(5) . . ?
C8F C7F S7F 129.7(5) . . ?
S6F C8F S8F 114.6(4) . . ?
C7F C8F S6F 117.4(5) . . ?
C7F C8F S8F 128.0(5) . . ?
S7F C9F H9FA 108.7 . . ?
S7F C9F H9FB 108.7 . . ?
H9FA C9F H9FB 107.6 . . ?
C10F C9F S7F 114.3(5) . . ?
C10F C9F H9FA 108.7 . . ?
C10F C9F H9FB 108.7 . . ?
S8F C10F H10I 108.3 . . ?
S8F C10F H10J 108.3 . . ?
C9F C10F S8F 116.0(5) . . ?
C9F C10F H10I 108.3 . . ?
C9F C10F H10J 108.3 . . ?
H10I C10F H10J 107.4 . . ?
C3G S1G C1G 101.2(3) . . ?
C4G S2G C2G 101.0(3) . . ?
C5G S3G C3G 95.2(3) . . ?
C5G S4G C4G 94.9(3) . . ?
C6G S5G C7G 95.8(3) . . ?
C6G S6G C8G 94.6(3) . . ?
C7G S7G C9G 100.7(3) . . ?
C8G S8G C10G 101.5(3) . . ?
S1G C1G H1GA 108.6 . . ?
S1G C1G H1GB 108.6 . . ?
H1GA C1G H1GB 107.6 . . ?
C2G C1G S1G 114.6(5) . . ?
C2G C1G H1GA 108.6 . . ?
C2G C1G H1GB 108.6 . . ?
S2G C2G H2GA 108.4 . . ?
S2G C2G H2GB 108.4 . . ?
C1G C2G S2G 115.6(5) . . ?
C1G C2G H2GA 108.4 . . ?
C1G C2G H2GB 108.4 . . ?
H2GA C2G H2GB 107.4 . . ?
S1G C3G S3G 115.2(4) . . ?
C4G C3G S1G 127.0(5) . . ?
C4G C3G S3G 117.8(5) . . ?
S2G C4G S4G 112.7(3) . . ?
C3G C4G S2G 130.6(5) . . ?
C3G C4G S4G 116.6(5) . . ?
S3G C5G S4G 115.5(4) . . ?
C6G C5G S3G 121.9(5) . . ?
C6G C5G S4G 122.6(5) . . ?
S5G C6G S6G 114.9(4) . . ?
C5G C6G S5G 122.2(5) . . ?
C5G C6G S6G 122.9(5) . . ?
S7G C7G S5G 114.4(4) . . ?
C8G C7G S5G 116.6(5) . . ?
C8G C7G S7G 129.0(5) . . ?
S8G C8G S6G 113.4(4) . . ?
C7G C8G S6G 117.8(5) . . ?
C7G C8G S8G 128.8(5) . . ?
S7G C9G H9GA 108.8 . . ?
S7G C9G H9GB 108.8 . . ?
H9GA C9G H9GB 107.7 . . ?
C10G C9G S7G 113.8(4) . . ?
C10G C9G H9GA 108.8 . . ?
C10G C9G H9GB 108.8 . . ?
S8G C10G H10K 108.6 . . ?
S8G C10G H10L 108.6 . . ?
C9G C10G S8G 114.7(5) . . ?
C9G C10G H10K 108.6 . . ?
C9G C10G H10L 108.6 . . ?
H10K C10G H10L 107.6 . . ?
C3D S1D C1D 101.0(3) . . ?
C4D S2D C2D 102.7(3) . . ?
C5D S3D C3D 95.3(3) . . ?
C5D S4D C4D 95.7(3) . . ?
C6D S5D C7D 94.8(3) . . ?
C6D S6D C8D 94.8(3) . . ?
C7D S7D C9D 102.0(3) . . ?
C8D S8D C10D 101.8(3) . . ?
S1D C1D H1DA 108.6 . . ?
S1D C1D H1DB 108.6 . . ?
H1DA C1D H1DB 107.6 . . ?
C2D C1D S1D 114.7(4) . . ?
C2D C1D H1DA 108.6 . . ?
C2D C1D H1DB 108.6 . . ?
S2D C2D H2DA 108.7 . . ?
S2D C2D H2DB 108.7 . . ?
C1D C2D S2D 114.4(4) . . ?
C1D C2D H2DA 108.7 . . ?
C1D C2D H2DB 108.7 . . ?
H2DA C2D H2DB 107.6 . . ?
S1D C3D S3D 115.9(3) . . ?
C4D C3D S1D 127.5(5) . . ?
C4D C3D S3D 116.6(5) . . ?
S2D C4D S4D 114.0(3) . . ?
C3D C4D S2D 129.1(5) . . ?
C3D C4D S4D 116.9(5) . . ?
S4D C5D S3D 115.4(3) . . ?
C6D C5D S3D 121.0(5) . . ?
C6D C5D S4D 123.6(5) . . ?
S5D C6D S6D 116.2(3) . . ?
C5D C6D S5D 122.5(5) . . ?
C5D C6D S6D 121.3(5) . . ?
S7D C7D S5D 113.8(4) . . ?
C8D C7D S5D 117.4(5) . . ?
C8D C7D S7D 128.8(5) . . ?
S8D C8D S6D 115.2(4) . . ?
C7D C8D S6D 116.7(5) . . ?
C7D C8D S8D 128.0(5) . . ?
S7D C9D H9DA 108.6 . . ?
S7D C9D H9DB 108.6 . . ?
H9DA C9D H9DB 107.6 . . ?
C10D C9D S7D 114.5(5) . . ?
C10D C9D H9DA 108.6 . . ?
C10D C9D H9DB 108.6 . . ?
S8D C10D H10M 108.3 . . ?
S8D C10D H10N 108.3 . . ?
C9D C10D S8D 116.0(5) . . ?
C9D C10D H10M 108.3 . . ?
C9D C10D H10N 108.3 . . ?
H10M C10D H10N 107.4 . . ?
C3H S1H C1H 101.7(3) . . ?
C4H S2H C2H 101.4(3) . . ?
C5H S3H C3H 95.1(3) . . ?
C5H S4H C4H 95.2(3) . . ?
C7H S5H C6H 95.2(3) . . ?
C6H S6H C8H 95.3(3) . . ?
C7H S7H C9H 102.0(3) . . ?
C8H S8H C10H 101.1(3) . . ?
S1H C1H H1HA 108.5 . . ?
S1H C1H H1HB 108.5 . . ?
H1HA C1H H1HB 107.5 . . ?
C2H C1H S1H 114.9(5) . . ?
C2H C1H H1HA 108.5 . . ?
C2H C1H H1HB 108.5 . . ?
S2H C2H H2HA 108.6 . . ?
S2H C2H H2HB 108.6 . . ?
C1H C2H S2H 114.6(5) . . ?
C1H C2H H2HA 108.6 . . ?
C1H C2H H2HB 108.6 . . ?
H2HA C2H H2HB 107.6 . . ?
S1H C3H S3H 115.4(4) . . ?
C4H C3H S1H 127.4(5) . . ?
C4H C3H S3H 117.2(5) . . ?
S2H C4H S4H 113.7(4) . . ?
C3H C4H S2H 129.9(5) . . ?
C3H C4H S4H 116.4(5) . . ?
S3H C5H S4H 116.0(4) . . ?
C6H C5H S3H 122.8(5) . . ?
C6H C5H S4H 121.2(5) . . ?
S6H C6H S5H 115.4(4) . . ?
C5H C6H S5H 122.0(5) . . ?
C5H C6H S6H 122.6(5) . . ?
S5H C7H S7H 114.6(3) . . ?
C8H C7H S5H 117.1(5) . . ?
C8H C7H S7H 128.3(5) . . ?
S6H C8H S8H 114.7(3) . . ?
C7H C8H S6H 116.8(5) . . ?
C7H C8H S8H 128.4(5) . . ?
S7H C9H H9HA 108.6 . . ?
S7H C9H H9HB 108.6 . . ?
H9HA C9H H9HB 107.6 . . ?
C10H C9H S7H 114.8(5) . . ?
C10H C9H H9HA 108.6 . . ?
C10H C9H H9HB 108.6 . . ?
S8H C10H H10O 108.5 . . ?
S8H C10H H10P 108.5 . . ?
C9H C10H S8H 115.0(5) . . ?
C9H C10H H10O 108.5 . . ?
C9H C10H H10P 108.5 . . ?
H10O C10H H10P 107.5 . . ?
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
S1E C1E 1.785(13) . ?
S1E C3E 1.734(6) . ?
S1E C11E 1.780(11) . ?
S2E C2E 1.769(14) . ?
S2E C4E 1.734(6) . ?
S2E C12E 1.783(11) . ?
S3E C3E 1.750(6) . ?
S3E C5E 1.735(6) . ?
S4E C4E 1.757(6) . ?
S4E C5E 1.724(6) . ?
S5E C6E 1.743(6) . ?
S5E C7E 1.734(6) . ?
S6E C6E 1.732(6) . ?
S6E C8E 1.734(6) . ?
S7E C7E 1.738(6) . ?
S7E C9E 1.777(8) . ?
S8E C8E 1.736(6) . ?
S8E C10E 1.753(7) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E C2E 1.273(16) . ?
C2E H2EA 0.9700 . ?
C2E H2EB 0.9700 . ?
C3E C4E 1.366(8) . ?
C5E C6E 1.375(8) . ?
C7E C8E 1.354(8) . ?
C9E H9EA 0.9700 . ?
C9E H9EB 0.9700 . ?
C9E C10E 1.406(10) . ?
C10E H10A 0.9700 . ?
C10E H10B 0.9700 . ?
C11E H11A 0.9700 . ?
C11E H11B 0.9700 . ?
C11E C12E 1.267(14) . ?
C12E H12A 0.9700 . ?
C12E H12B 0.9700 . ?
S1C C1C 1.792(6) . ?
S1C C3C 1.742(6) . ?
S2C C2C 1.801(7) . ?
S2C C4C 1.737(6) . ?
S3C C3C 1.736(6) . ?
S3C C5C 1.732(6) . ?
S4C C4C 1.747(6) . ?
S4C C5C 1.744(6) . ?
S5C C6C 1.745(6) . ?
S5C C7C 1.762(6) . ?
S6C C6C 1.722(6) . ?
S6C C8C 1.757(6) . ?
S7C C7C 1.746(6) . ?
S7C C9C 1.794(12) . ?
S7C C11C 1.795(12) . ?
S8C C8C 1.741(6) . ?
S8C C10C 1.798(10) . ?
S8C C12C 1.758(12) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C2C 1.476(9) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C3C C4C 1.353(8) . ?
C5C C6C 1.378(8) . ?
C7C C8C 1.350(8) . ?
C9C H9CA 0.9700 . ?
C9C H9CB 0.9700 . ?
C9C C10C 1.239(13) . ?
C10C H10C 0.9700 . ?
C10C H10D 0.9700 . ?
C11C H11C 0.9700 . ?
C11C H11D 0.9700 . ?
C11C C12C 1.220(14) . ?
C12C H12C 0.9700 . ?
C12C H12D 0.9700 . ?
Fe01 O1 1.990(5) . ?
Fe01 O2 2.084(5) . ?
Fe01 O5 1.982(5) . ?
Fe01 O6 1.976(5) . ?
Fe01 O9 2.006(5) . ?
Fe01 O10 2.002(5) . ?
O1 C12 1.296(8) . ?
O2 C13 1.262(8) . ?
O3 C11 1.354(9) . ?
O3 C15 1.366(9) . ?
O4 H4 0.8200 . ?
O4 C16 1.406(9) . ?
O5 C17 1.261(8) . ?
O6 C18 1.263(8) . ?
O7 C17 1.228(8) . ?
O8 C18 1.209(8) . ?
O9 C19 1.257(8) . ?
O10 C20 1.265(9) . ?
O11 C19 1.231(8) . ?
O12 C20 1.239(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.317(10) . ?
C12 C13 1.446(9) . ?
C13 C14 1.371(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.396(10) . ?
C15 C16 1.480(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.563(9) . ?
C19 C20 1.533(11) . ?
Fe02 O13 1.998(5) . ?
Fe02 O14 2.066(5) . ?
Fe02 O17 2.020(5) . ?
Fe02 O18 2.029(5) . ?
Fe02 O21 1.999(5) . ?
Fe02 O22 1.991(5) . ?
O13 C22 1.320(8) . ?
O14 C23 1.272(8) . ?
O15 C21 1.364(9) . ?
O15 C25 1.371(9) . ?
O16 H16 0.8200 . ?
O16 C26 1.416(9) . ?
O17 C27 1.263(9) . ?
O18 C28 1.260(8) . ?
O19 C27 1.228(9) . ?
O20 C28 1.209(9) . ?
O21 C29 1.257(8) . ?
O22 C30 1.254(8) . ?
O23 C29 1.211(8) . ?
O24 C30 1.211(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.342(10) . ?
C22 C23 1.444(9) . ?
C23 C24 1.370(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(10) . ?
C25 C26 1.481(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.537(11) . ?
C29 C30 1.589(9) . ?
S1A C1A 1.786(7) . ?
S1A C3A 1.735(6) . ?
S2A C2A 1.809(7) . ?
S2A C4A 1.734(6) . ?
S3A C3A 1.738(6) . ?
S3A C5A 1.744(6) . ?
S4A C4A 1.746(6) . ?
S4A C5A 1.740(6) . ?
S5A C6A 1.728(6) . ?
S5A C7A 1.759(6) . ?
S6A C6A 1.740(6) . ?
S6A C8A 1.742(6) . ?
S7A C7A 1.745(7) . ?
S7A C9A 1.786(7) . ?
S8A C8A 1.746(6) . ?
S8A C10A 1.795(7) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.476(9) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C4A 1.360(8) . ?
C5A C6A 1.366(9) . ?
C7A C8A 1.357(9) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.499(9) . ?
C10A H10E 0.9700 . ?
C10A H10F 0.9700 . ?
S1B C1B 1.794(6) . ?
S1B C3B 1.732(6) . ?
S2B C2B 1.801(6) . ?
S2B C4B 1.742(6) . ?
S3B C3B 1.741(6) . ?
S3B C5B 1.743(6) . ?
S4B C4B 1.730(6) . ?
S4B C5B 1.735(6) . ?
S5B C6B 1.737(6) . ?
S5B C7B 1.747(6) . ?
S6B C6B 1.732(6) . ?
S6B C8B 1.753(6) . ?
S7B C7B 1.736(6) . ?
S7B C9B 1.794(7) . ?
S8B C8B 1.740(6) . ?
S8B C10B 1.779(7) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.507(8) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B C4B 1.363(8) . ?
C5B C6B 1.366(8) . ?
C7B C8B 1.346(9) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.515(9) . ?
C10B H10G 0.9700 . ?
C10B H10H 0.9700 . ?
S1F C1F 1.796(6) . ?
S1F C3F 1.734(6) . ?
S2F C2F 1.811(6) . ?
S2F C4F 1.739(6) . ?
S3F C3F 1.767(6) . ?
S3F C5F 1.733(6) . ?
S4F C4F 1.744(6) . ?
S4F C5F 1.738(7) . ?
S5F C6F 1.744(6) . ?
S5F C7F 1.750(6) . ?
S6F C6F 1.730(6) . ?
S6F C8F 1.742(6) . ?
S7F C7F 1.738(6) . ?
S7F C9F 1.810(6) . ?
S8F C8F 1.742(6) . ?
S8F C10F 1.791(7) . ?
C1F H1FA 0.9700 . ?
C1F H1FB 0.9700 . ?
C1F C2F 1.497(8) . ?
C2F H2FA 0.9700 . ?
C2F H2FB 0.9700 . ?
C3F C4F 1.348(8) . ?
C5F C6F 1.360(8) . ?
C7F C8F 1.345(8) . ?
C9F H9FA 0.9700 . ?
C9F H9FB 0.9700 . ?
C9F C10F 1.501(8) . ?
C10F H10I 0.9700 . ?
C10F H10J 0.9700 . ?
S1G C1G 1.798(7) . ?
S1G C3G 1.742(6) . ?
S2G C2G 1.814(6) . ?
S2G C4G 1.742(6) . ?
S3G C3G 1.750(6) . ?
S3G C5G 1.732(6) . ?
S4G C4G 1.769(6) . ?
S4G C5G 1.744(6) . ?
S5G C6G 1.739(7) . ?
S5G C7G 1.749(6) . ?
S6G C6G 1.746(6) . ?
S6G C8G 1.764(6) . ?
S7G C7G 1.733(6) . ?
S7G C9G 1.801(6) . ?
S8G C8G 1.758(6) . ?
S8G C10G 1.806(6) . ?
C1G H1GA 0.9700 . ?
C1G H1GB 0.9700 . ?
C1G C2G 1.478(9) . ?
C2G H2GA 0.9700 . ?
C2G H2GB 0.9700 . ?
C3G C4G 1.331(8) . ?
C5G C6G 1.364(9) . ?
C7G C8G 1.333(8) . ?
C9G H9GA 0.9700 . ?
C9G H9GB 0.9700 . ?
C9G C10G 1.512(8) . ?
C10G H10K 0.9700 . ?
C10G H10L 0.9700 . ?
S1D C1D 1.784(6) . ?
S1D C3D 1.736(6) . ?
S2D C2D 1.795(6) . ?
S2D C4D 1.729(6) . ?
S3D C3D 1.747(6) . ?
S3D C5D 1.749(6) . ?
S4D C4D 1.745(6) . ?
S4D C5D 1.723(6) . ?
S5D C6D 1.723(6) . ?
S5D C7D 1.744(6) . ?
S6D C6D 1.734(6) . ?
S6D C8D 1.747(6) . ?
S7D C7D 1.739(6) . ?
S7D C9D 1.791(7) . ?
S8D C8D 1.748(6) . ?
S8D C10D 1.787(6) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D C2D 1.512(8) . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
C3D C4D 1.361(8) . ?
C5D C6D 1.380(8) . ?
C7D C8D 1.347(8) . ?
C9D H9DA 0.9700 . ?
C9D H9DB 0.9700 . ?
C9D C10D 1.505(9) . ?
C10D H10M 0.9700 . ?
C10D H10N 0.9700 . ?
S1H C1H 1.794(7) . ?
S1H C3H 1.742(6) . ?
S2H C2H 1.812(7) . ?
S2H C4H 1.741(6) . ?
S3H C3H 1.757(6) . ?
S3H C5H 1.721(7) . ?
S4H C4H 1.757(7) . ?
S4H C5H 1.734(6) . ?
S5H C6H 1.734(6) . ?
S5H C7H 1.732(6) . ?
S6H C6H 1.732(6) . ?
S6H C8H 1.735(6) . ?
S7H C7H 1.742(6) . ?
S7H C9H 1.810(7) . ?
S8H C8H 1.739(6) . ?
S8H C10H 1.786(7) . ?
C1H H1HA 0.9700 . ?
C1H H1HB 0.9700 . ?
C1H C2H 1.500(9) . ?
C2H H2HA 0.9700 . ?
C2H H2HB 0.9700 . ?
C3H C4H 1.345(8) . ?
C5H C6H 1.384(9) . ?
C7H C8H 1.357(8) . ?
C9H H9HA 0.9700 . ?
C9H H9HB 0.9700 . ?
C9H C10H 1.488(8) . ?
C10H H10O 0.9700 . ?
C10H H10P 0.9700 . ?
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
S1E C1E C2E S2E 14(5) . . . . ?
S1E C3E C4E S2E -1.0(10) . . . . ?
S1E C3E C4E S4E 178.1(4) . . . . ?
S1E C11E C12E S2E 43(3) . . . . ?
S3E C3E C4E S2E -178.5(4) . . . . ?
S3E C3E C4E S4E 0.6(7) . . . . ?
S3E C5E C6E S5E -0.5(9) . . . . ?
S3E C5E C6E S6E 179.5(4) . . . . ?
S4E C5E C6E S5E 177.7(4) . . . . ?
S4E C5E C6E S6E -2.3(9) . . . . ?
S5E C7E C8E S6E 0.6(8) . . . . ?
S5E C7E C8E S8E -179.7(4) . . . . ?
S7E C7E C8E S6E 179.2(4) . . . . ?
S7E C7E C8E S8E -1.1(11) . . . . ?
S7E C9E C10E S8E -54.3(13) . . . . ?
C1E S1E C3E S3E 158.1(17) . . . . ?
C1E S1E C3E C4E -19.4(18) . . . . ?
C2E S2E C4E S4E -154.3(11) . . . . ?
C2E S2E C4E C3E 24.9(13) . . . . ?
C3E S1E C1E C2E 13(4) . . . . ?
C3E S1E C11E C12E -32(2) . . . . ?
C3E S3E C5E S4E -1.9(4) . . . . ?
C3E S3E C5E C6E 176.3(6) . . . . ?
C4E S2E C2E C1E -31(3) . . . . ?
C4E S2E C12E C11E -24(3) . . . . ?
C4E S4E C5E S3E 2.2(4) . . . . ?
C4E S4E C5E C6E -176.1(6) . . . . ?
C5E S3E C3E S1E -177.1(4) . . . . ?
C5E S3E C3E C4E 0.8(6) . . . . ?
C5E S4E C4E S2E 177.6(4) . . . . ?
C5E S4E C4E C3E -1.7(6) . . . . ?
C6E S5E C7E S7E 179.8(4) . . . . ?
C6E S5E C7E C8E -1.4(6) . . . . ?
C6E S6E C8E S8E -179.1(4) . . . . ?
C6E S6E C8E C7E 0.6(6) . . . . ?
C7E S5E C6E S6E 1.8(4) . . . . ?
C7E S5E C6E C5E -178.2(6) . . . . ?
C7E S7E C9E C10E 45.0(10) . . . . ?
C8E S6E C6E S5E -1.6(4) . . . . ?
C8E S6E C6E C5E 178.4(6) . . . . ?
C8E S8E C10E C9E 27.1(10) . . . . ?
C9E S7E C7E S5E 162.2(5) . . . . ?
C9E S7E C7E C8E -16.4(8) . . . . ?
C10E S8E C8E S6E 179.4(5) . . . . ?
C10E S8E C8E C7E -0.3(8) . . . . ?
C11E S1E C3E S3E -171.7(12) . . . . ?
C11E S1E C3E C4E 10.8(13) . . . . ?
C12E S2E C4E S4E -176.1(14) . . . . ?
C12E S2E C4E C3E 3.0(15) . . . . ?
S1C C1C C2C S2C 65.2(7) . . . . ?
S1C C3C C4C S2C -0.8(11) . . . . ?
S1C C3C C4C S4C 176.8(4) . . . . ?
S3C C3C C4C S2C -177.7(4) . . . . ?
S3C C3C C4C S4C 0.0(8) . . . . ?
S3C C5C C6C S5C 3.1(9) . . . . ?
S3C C5C C6C S6C -177.6(4) . . . . ?
S4C C5C C6C S5C -179.5(4) . . . . ?
S4C C5C C6C S6C -0.1(9) . . . . ?
S5C C7C C8C S6C -1.9(8) . . . . ?
S5C C7C C8C S8C 179.8(4) . . . . ?
S7C C7C C8C S6C 178.0(4) . . . . ?
S7C C7C C8C S8C -0.2(10) . . . . ?
S7C C9C C10C S8C -5(3) . . . . ?
S7C C11C C12C S8C 9(4) . . . . ?
C1C S1C C3C S3C 178.6(4) . . . . ?
C1C S1C C3C C4C 1.7(8) . . . . ?
C2C S2C C4C S4C -154.5(4) . . . . ?
C2C S2C C4C C3C 23.2(7) . . . . ?
C3C S1C C1C C2C -33.9(7) . . . . ?
C3C S3C C5C S4C 8.2(4) . . . . ?
C3C S3C C5C C6C -174.2(6) . . . . ?
C4C S2C C2C C1C -54.9(6) . . . . ?
C4C S4C C5C S3C -8.2(4) . . . . ?
C4C S4C C5C C6C 174.2(6) . . . . ?
C5C S3C C3C S1C 177.8(4) . . . . ?
C5C S3C C3C C4C -4.9(6) . . . . ?
C5C S4C C4C S2C -177.1(4) . . . . ?
C5C S4C C4C C3C 4.9(6) . . . . ?
C6C S5C C7C S7C -174.3(4) . . . . ?
C6C S5C C7C C8C 5.6(6) . . . . ?
C6C S6C C8C S8C 175.6(4) . . . . ?
C6C S6C C8C C7C -2.9(6) . . . . ?
C7C S5C C6C S6C -7.6(4) . . . . ?
C7C S5C C6C C5C 171.8(6) . . . . ?
C7C S7C C9C C10C 24(3) . . . . ?
C7C S7C C11C C12C -16(3) . . . . ?
C8C S6C C6C S5C 6.8(5) . . . . ?
C8C S6C C6C C5C -172.5(6) . . . . ?
C8C S8C C10C C9C -18(2) . . . . ?
C8C S8C C12C C11C 4(3) . . . . ?
C9C S7C C7C S5C 159.2(12) . . . . ?
C9C S7C C7C C8C -20.8(14) . . . . ?
C10C S8C C8C S6C -158.1(10) . . . . ?
C10C S8C C8C C7C 20.1(12) . . . . ?
C11C S7C C7C S5C -168.7(13) . . . . ?
C11C S7C C7C C8C 11.3(14) . . . . ?
C12C S8C C8C S6C 173.4(14) . . . . ?
C12C S8C C8C C7C -8.4(15) . . . . ?
Fe01 O1 C12 C11 -177.1(7) . . . . ?
Fe01 O1 C12 C13 3.7(8) . . . . ?
Fe01 O2 C13 C12 -3.6(8) . . . . ?
Fe01 O2 C13 C14 177.1(6) . . . . ?
Fe01 O5 C17 O7 179.1(6) . . . . ?
Fe01 O5 C17 C18 -1.6(8) . . . . ?
Fe01 O6 C18 O8 -177.2(7) . . . . ?
Fe01 O6 C18 C17 2.3(8) . . . . ?
Fe01 O9 C19 O11 178.5(7) . . . . ?
Fe01 O9 C19 C20 -2.3(8) . . . . ?
Fe01 O10 C20 O12 -174.9(7) . . . . ?
Fe01 O10 C20 C19 3.1(9) . . . . ?
O1 C12 C13 O2 0.1(10) . . . . ?
O1 C12 C13 C14 179.4(6) . . . . ?
O2 C13 C14 C15 179.8(7) . . . . ?
O3 C11 C12 O1 -179.9(7) . . . . ?
O3 C11 C12 C13 -0.7(13) . . . . ?
O3 C15 C16 O4 -169.5(7) . . . . ?
O5 C17 C18 O6 -0.5(9) . . . . ?
O5 C17 C18 O8 179.0(7) . . . . ?
O7 C17 C18 O6 178.8(7) . . . . ?
O7 C17 C18 O8 -1.6(11) . . . . ?
O9 C19 C20 O10 -0.5(10) . . . . ?
O9 C19 C20 O12 177.5(8) . . . . ?
O11 C19 C20 O10 178.7(7) . . . . ?
O11 C19 C20 O12 -3.2(12) . . . . ?
C11 O3 C15 C14 0.3(12) . . . . ?
C11 O3 C15 C16 -177.7(7) . . . . ?
C11 C12 C13 O2 -179.2(7) . . . . ?
C11 C12 C13 C14 0.1(11) . . . . ?
C12 C13 C14 C15 0.6(11) . . . . ?
C13 C14 C15 O3 -0.8(12) . . . . ?
C13 C14 C15 C16 176.8(8) . . . . ?
C14 C15 C16 O4 12.7(13) . . . . ?
C15 O3 C11 C12 0.5(13) . . . . ?
Fe02 O13 C22 C21 174.8(6) . . . . ?
Fe02 O13 C22 C23 -4.8(8) . . . . ?
Fe02 O14 C23 C22 5.4(8) . . . . ?
Fe02 O14 C23 C24 -175.1(6) . . . . ?
Fe02 O17 C27 O19 174.3(8) . . . . ?
Fe02 O17 C27 C28 -2.6(9) . . . . ?
Fe02 O18 C28 O20 179.0(7) . . . . ?
Fe02 O18 C28 C27 0.0(9) . . . . ?
Fe02 O21 C29 O23 -177.7(6) . . . . ?
Fe02 O21 C29 C30 0.2(8) . . . . ?
Fe02 O22 C30 O24 -177.4(7) . . . . ?
Fe02 O22 C30 C29 0.9(8) . . . . ?
O13 C22 C23 O14 -0.5(10) . . . . ?
O13 C22 C23 C24 180.0(6) . . . . ?
O14 C23 C24 C25 178.9(7) . . . . ?
O15 C21 C22 O13 -179.0(7) . . . . ?
O15 C21 C22 C23 0.6(12) . . . . ?
O15 C25 C26 O16 170.5(7) . . . . ?
O17 C27 C28 O18 1.8(11) . . . . ?
O17 C27 C28 O20 -177.3(8) . . . . ?
O19 C27 C28 O18 -175.5(8) . . . . ?
O19 C27 C28 O20 5.5(13) . . . . ?
O21 C29 C30 O22 -0.7(9) . . . . ?
O21 C29 C30 O24 177.8(8) . . . . ?
O23 C29 C30 O22 177.3(7) . . . . ?
O23 C29 C30 O24 -4.2(11) . . . . ?
C21 O15 C25 C24 -0.9(12) . . . . ?
C21 O15 C25 C26 178.9(7) . . . . ?
C21 C22 C23 O14 179.9(7) . . . . ?
C21 C22 C23 C24 0.4(11) . . . . ?
C22 C23 C24 C25 -1.6(11) . . . . ?
C23 C24 C25 O15 1.9(12) . . . . ?
C23 C24 C25 C26 -177.8(8) . . . . ?
C24 C25 C26 O16 -9.7(14) . . . . ?
C25 O15 C21 C22 -0.4(13) . . . . ?
S1A C1A C2A S2A 67.2(8) . . . . ?
S1A C3A C4A S2A 0.9(10) . . . . ?
S1A C3A C4A S4A -177.7(4) . . . . ?
S3A C3A C4A S2A 179.2(4) . . . . ?
S3A C3A C4A S4A 0.5(7) . . . . ?
S3A C5A C6A S5A -0.9(9) . . . . ?
S3A C5A C6A S6A 177.4(3) . . . . ?
S4A C5A C6A S5A -179.6(4) . . . . ?
S4A C5A C6A S6A -1.2(9) . . . . ?
S5A C7A C8A S6A -2.1(8) . . . . ?
S5A C7A C8A S8A -179.1(4) . . . . ?
S7A C7A C8A S6A 179.7(4) . . . . ?
S7A C7A C8A S8A 2.7(11) . . . . ?
S7A C9A C10A S8A -66.1(8) . . . . ?
C1A S1A C3A S3A -165.2(4) . . . . ?
C1A S1A C3A C4A 13.2(7) . . . . ?
C2A S2A C4A S4A -170.8(4) . . . . ?
C2A S2A C4A C3A 10.6(7) . . . . ?
C3A S1A C1A C2A -46.6(7) . . . . ?
C3A S3A C5A S4A -4.4(4) . . . . ?
C3A S3A C5A C6A 176.9(6) . . . . ?
C4A S2A C2A C1A -44.4(7) . . . . ?
C4A S4A C5A S3A 4.6(4) . . . . ?
C4A S4A C5A C6A -176.7(6) . . . . ?
C5A S3A C3A S1A -179.2(4) . . . . ?
C5A S3A C3A C4A 2.3(6) . . . . ?
C5A S4A C4A S2A 178.1(4) . . . . ?
C5A S4A C4A C3A -3.1(6) . . . . ?
C6A S5A C7A S7A 176.1(4) . . . . ?
C6A S5A C7A C8A -2.3(6) . . . . ?
C6A S6A C8A S8A -177.3(4) . . . . ?
C6A S6A C8A C7A 5.3(6) . . . . ?
C7A S5A C6A S6A 5.9(4) . . . . ?
C7A S5A C6A C5A -175.7(6) . . . . ?
C7A S7A C9A C10A 50.7(7) . . . . ?
C8A S6A C6A S5A -6.7(4) . . . . ?
C8A S6A C6A C5A 174.8(6) . . . . ?
C8A S8A C10A C9A 39.5(7) . . . . ?
C9A S7A C7A S5A 161.3(4) . . . . ?
C9A S7A C7A C8A -20.5(8) . . . . ?
C10A S8A C8A S6A 175.2(4) . . . . ?
C10A S8A C8A C7A -7.7(8) . . . . ?
S1B C1B C2B S2B 67.8(6) . . . . ?
S1B C3B C4B S2B 0.8(11) . . . . ?
S1B C3B C4B S4B -179.7(4) . . . . ?
S3B C3B C4B S2B -178.8(4) . . . . ?
S3B C3B C4B S4B 0.7(8) . . . . ?
S3B C5B C6B S5B 0.1(9) . . . . ?
S3B C5B C6B S6B -179.7(4) . . . . ?
S4B C5B C6B S5B 178.7(4) . . . . ?
S4B C5B C6B S6B -1.1(9) . . . . ?
S5B C7B C8B S6B -1.1(8) . . . . ?
S5B C7B C8B S8B 179.2(4) . . . . ?
S7B C7B C8B S6B 179.4(4) . . . . ?
S7B C7B C8B S8B -0.3(11) . . . . ?
S7B C9B C10B S8B -69.4(6) . . . . ?
C1B S1B C3B S3B -170.8(4) . . . . ?
C1B S1B C3B C4B 9.6(8) . . . . ?
C2B S2B C4B S4B -164.4(4) . . . . ?
C2B S2B C4B C3B 15.1(7) . . . . ?
C3B S1B C1B C2B -43.8(6) . . . . ?
C3B S3B C5B S4B 1.7(4) . . . . ?
C3B S3B C5B C6B -179.6(6) . . . . ?
C4B S2B C2B C1B -48.3(5) . . . . ?
C4B S4B C5B S3B -1.4(4) . . . . ?
C4B S4B C5B C6B 179.9(6) . . . . ?
C5B S3B C3B S1B 178.9(4) . . . . ?
C5B S3B C3B C4B -1.4(6) . . . . ?
C5B S4B C4B S2B 180.0(4) . . . . ?
C5B S4B C4B C3B 0.4(6) . . . . ?
C6B S5B C7B S7B -179.3(4) . . . . ?
C6B S5B C7B C8B 1.2(6) . . . . ?
C6B S6B C8B S8B -179.8(4) . . . . ?
C6B S6B C8B C7B 0.4(6) . . . . ?
C7B S5B C6B S6B -0.9(4) . . . . ?
C7B S5B C6B C5B 179.3(6) . . . . ?
C7B S7B C9B C10B 44.3(6) . . . . ?
C8B S6B C6B S5B 0.4(4) . . . . ?
C8B S6B C6B C5B -179.7(6) . . . . ?
C8B S8B C10B C9B 49.5(6) . . . . ?
C9B S7B C7B S5B 169.7(4) . . . . ?
C9B S7B C7B C8B -10.8(8) . . . . ?
C10B S8B C8B S6B 165.0(4) . . . . ?
C10B S8B C8B C7B -15.2(8) . . . . ?
S1F C1F C2F S2F -69.9(6) . . . . ?
S1F C3F C4F S2F -1.8(10) . . . . ?
S1F C3F C4F S4F 179.9(4) . . . . ?
S3F C3F C4F S2F 175.2(4) . . . . ?
S3F C3F C4F S4F -3.1(7) . . . . ?
S3F C5F C6F S5F 0.0(9) . . . . ?
S3F C5F C6F S6F 178.5(4) . . . . ?
S4F C5F C6F S5F -177.6(4) . . . . ?
S4F C5F C6F S6F 1.0(9) . . . . ?
S5F C7F C8F S6F 3.2(7) . . . . ?
S5F C7F C8F S8F -179.3(4) . . . . ?
S7F C7F C8F S6F 179.9(4) . . . . ?
S7F C7F C8F S8F -2.6(10) . . . . ?
S7F C9F C10F S8F 67.2(6) . . . . ?
C1F S1F C3F S3F 172.3(4) . . . . ?
C1F S1F C3F C4F -10.7(7) . . . . ?
C2F S2F C4F S4F 165.1(4) . . . . ?
C2F S2F C4F C3F -13.2(7) . . . . ?
C3F S1F C1F C2F 45.7(5) . . . . ?
C3F S3F C5F S4F -4.8(4) . . . . ?
C3F S3F C5F C6F 177.5(6) . . . . ?
C4F S2F C2F C1F 48.6(6) . . . . ?
C4F S4F C5F S3F 3.5(4) . . . . ?
C4F S4F C5F C6F -178.8(6) . . . . ?
C5F S3F C3F S1F -177.9(4) . . . . ?
C5F S3F C3F C4F 4.7(6) . . . . ?
C5F S4F C4F S2F -178.7(4) . . . . ?
C5F S4F C4F C3F -0.2(6) . . . . ?
C6F S5F C7F S7F 179.7(4) . . . . ?
C6F S5F C7F C8F -3.0(6) . . . . ?
C6F S6F C8F S8F -179.4(4) . . . . ?
C6F S6F C8F C7F -1.5(6) . . . . ?
C7F S5F C6F S6F 1.9(4) . . . . ?
C7F S5F C6F C5F -179.4(6) . . . . ?
C7F S7F C9F C10F -41.4(6) . . . . ?
C8F S6F C6F S5F -0.6(4) . . . . ?
C8F S6F C6F C5F -179.3(6) . . . . ?
C8F S8F C10F C9F -50.3(6) . . . . ?
C9F S7F C7F S5F -172.9(3) . . . . ?
C9F S7F C7F C8F 10.4(7) . . . . ?
C10F S8F C8F S6F -164.4(4) . . . . ?
C10F S8F C8F C7F 18.0(7) . . . . ?
S1G C1G C2G S2G -67.4(7) . . . . ?
S1G C3G C4G S2G 0.5(11) . . . . ?
S1G C3G C4G S4G 177.0(4) . . . . ?
S3G C3G C4G S2G -179.4(4) . . . . ?
S3G C3G C4G S4G -2.8(8) . . . . ?
S3G C5G C6G S5G -0.9(8) . . . . ?
S3G C5G C6G S6G -178.7(4) . . . . ?
S4G C5G C6G S5G 178.3(4) . . . . ?
S4G C5G C6G S6G 0.5(9) . . . . ?
S5G C7G C8G S6G 2.6(8) . . . . ?
S5G C7G C8G S8G 179.9(4) . . . . ?
S7G C7G C8G S6G -177.0(4) . . . . ?
S7G C7G C8G S8G 0.3(11) . . . . ?
S7G C9G C10G S8G 68.9(6) . . . . ?
C1G S1G C3G S3G 162.3(4) . . . . ?
C1G S1G C3G C4G -17.5(7) . . . . ?
C2G S2G C4G S4G 175.4(4) . . . . ?
C2G S2G C4G C3G -8.0(8) . . . . ?
C3G S1G C1G C2G 50.4(6) . . . . ?
C3G S3G C5G S4G 0.7(4) . . . . ?
C3G S3G C5G C6G -180.0(6) . . . . ?
C4G S2G C2G C1G 41.2(6) . . . . ?
C4G S4G C5G S3G -1.9(4) . . . . ?
C4G S4G C5G C6G 178.8(6) . . . . ?
C5G S3G C3G S1G -178.5(4) . . . . ?
C5G S3G C3G C4G 1.3(6) . . . . ?
C5G S4G C4G S2G 179.9(4) . . . . ?
C5G S4G C4G C3G 2.8(6) . . . . ?
C6G S5G C7G S7G -178.9(4) . . . . ?
C6G S5G C7G C8G 1.4(6) . . . . ?
C6G S6G C8G S8G 177.2(4) . . . . ?
C6G S6G C8G C7G -5.1(6) . . . . ?
C7G S5G C6G S6G -4.9(4) . . . . ?
C7G S5G C6G C5G 177.1(6) . . . . ?
C7G S7G C9G C10G -50.7(6) . . . . ?
C8G S6G C6G S5G 5.9(4) . . . . ?
C8G S6G C6G C5G -176.1(6) . . . . ?
C8G S8G C10G C9G -42.6(6) . . . . ?
C9G S7G C7G S5G -162.4(4) . . . . ?
C9G S7G C7G C8G 17.2(8) . . . . ?
C10G S8G C8G S6G -174.1(4) . . . . ?
C10G S8G C8G C7G 8.5(7) . . . . ?
S1D C1D C2D S2D 67.9(6) . . . . ?
S1D C3D C4D S2D 1.9(10) . . . . ?
S1D C3D C4D S4D -177.3(4) . . . . ?
S3D C3D C4D S2D -179.1(4) . . . . ?
S3D C3D C4D S4D 1.7(7) . . . . ?
S3D C5D C6D S5D -0.6(9) . . . . ?
S3D C5D C6D S6D 178.1(3) . . . . ?
S4D C5D C6D S5D 178.3(4) . . . . ?
S4D C5D C6D S6D -3.0(9) . . . . ?
S5D C7D C8D S6D -1.5(8) . . . . ?
S5D C7D C8D S8D -179.8(4) . . . . ?
S7D C7D C8D S6D -179.6(4) . . . . ?
S7D C7D C8D S8D 2.1(10) . . . . ?
S7D C9D C10D S8D -66.6(6) . . . . ?
C1D S1D C3D S3D -162.1(4) . . . . ?
C1D S1D C3D C4D 16.9(7) . . . . ?
C2D S2D C4D S4D -174.4(4) . . . . ?
C2D S2D C4D C3D 6.5(7) . . . . ?
C3D S1D C1D C2D -51.1(5) . . . . ?
C3D S3D C5D S4D -1.5(4) . . . . ?
C3D S3D C5D C6D 177.5(6) . . . . ?
C4D S2D C2D C1D -40.4(6) . . . . ?
C4D S4D C5D S3D 2.2(4) . . . . ?
C4D S4D C5D C6D -176.7(6) . . . . ?
C5D S3D C3D S1D 179.0(4) . . . . ?
C5D S3D C3D C4D -0.1(6) . . . . ?
C5D S4D C4D S2D 178.4(4) . . . . ?
C5D S4D C4D C3D -2.4(6) . . . . ?
C6D S5D C7D S7D 178.9(4) . . . . ?
C6D S5D C7D C8D 0.5(6) . . . . ?
C6D S6D C8D S8D -179.9(4) . . . . ?
C6D S6D C8D C7D 1.6(6) . . . . ?
C7D S5D C6D S6D 0.6(4) . . . . ?
C7D S5D C6D C5D 179.4(6) . . . . ?
C7D S7D C9D C10D 45.8(6) . . . . ?
C8D S6D C6D S5D -1.2(4) . . . . ?
C8D S6D C6D C5D 180.0(6) . . . . ?
C8D S8D C10D C9D 45.1(6) . . . . ?
C9D S7D C7D S5D 167.1(4) . . . . ?
C9D S7D C7D C8D -14.8(7) . . . . ?
C10D S8D C8D S6D 168.6(4) . . . . ?
C10D S8D C8D C7D -13.1(7) . . . . ?
S1H C1H C2H S2H 67.9(7) . . . . ?
S1H C3H C4H S2H 1.0(11) . . . . ?
S1H C3H C4H S4H -179.7(4) . . . . ?
S3H C3H C4H S2H -179.1(4) . . . . ?
S3H C3H C4H S4H 0.2(8) . . . . ?
S3H C5H C6H S5H 1.9(9) . . . . ?
S3H C5H C6H S6H -177.7(4) . . . . ?
S4H C5H C6H S5H -179.7(4) . . . . ?
S4H C5H C6H S6H 0.7(9) . . . . ?
S5H C7H C8H S6H 1.4(8) . . . . ?
S5H C7H C8H S8H 178.2(4) . . . . ?
S7H C7H C8H S6H -178.1(4) . . . . ?
S7H C7H C8H S8H -1.3(10) . . . . ?
S7H C9H C10H S8H -68.4(7) . . . . ?
C1H S1H C3H S3H -165.7(4) . . . . ?
C1H S1H C3H C4H 14.2(8) . . . . ?
C2H S2H C4H S4H -169.4(4) . . . . ?
C2H S2H C4H C3H 10.0(8) . . . . ?
C3H S1H C1H C2H -48.2(6) . . . . ?
C3H S3H C5H S4H 1.6(4) . . . . ?
C3H S3H C5H C6H -180.0(6) . . . . ?
C4H S2H C2H C1H -43.6(6) . . . . ?
C4H S4H C5H S3H -1.5(4) . . . . ?
C4H S4H C5H C6H -180.0(6) . . . . ?
C5H S3H C3H S1H 178.8(4) . . . . ?
C5H S3H C3H C4H -1.1(6) . . . . ?
C5H S4H C4H S2H -179.8(4) . . . . ?
C5H S4H C4H C3H 0.8(6) . . . . ?
C6H S5H C7H S7H -179.5(4) . . . . ?
C6H S5H C7H C8H 0.9(6) . . . . ?
C6H S6H C8H S8H 179.8(4) . . . . ?
C6H S6H C8H C7H -3.0(6) . . . . ?
C7H S5H C6H S6H -2.9(4) . . . . ?
C7H S5H C6H C5H 177.4(6) . . . . ?
C7H S7H C9H C10H 42.9(6) . . . . ?
C8H S6H C6H S5H 3.5(4) . . . . ?
C8H S6H C6H C5H -176.8(6) . . . . ?
C8H S8H C10H C9H 49.3(6) . . . . ?
C9H S7H C7H S5H 171.6(4) . . . . ?
C9H S7H C7H C8H -8.8(7) . . . . ?
C10H S8H C8H S6H 162.0(4) . . . . ?
C10H S8H C8H C7H -14.9(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.417 0.500 0.000 537.5 107.8 '4 C2H6O'
2 -0.670 0.500 0.500 537.5 107.8 '4 C2H6O'
