#------------------------------------------------------------------------------
#$Date: 2023-08-25 01:57:29 +0300 (Fri, 25 Aug 2023) $
#$Revision: 285865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713780.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_7713780
loop_
_publ_author_name
'Paschelke, Tobias'
'Trumpf, Eicke'
'Grantz, David'
'Pankau, Malte'
'Grocholski, Niclas'
'Näther, Christian'
'Sönnichsen, Frank D'
'McConnell, Anna J.'
_publ_section_title
;
 Tuning the spin-crossover properties of FeII4L₆ cages
 via the interplay of coordination motif and linker modifications.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01569f
_journal_year                    2023
_chemical_formula_moiety         'C156 H120 Fe4 N36, 6(C F3 O3 S)'
_chemical_formula_sum            'C162 H120 F24 Fe4 N36 O24 S8'
_chemical_formula_weight         3890.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2d2tt4
_audit_creation_date             2022-09-06
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2022-09-14 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   67.4664(11)
_cell_length_b                   17.1648(4)
_cell_length_c                   32.7981(2)
_cell_measurement_reflns_used    44051
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      79.5530
_cell_measurement_theta_min      2.3800
_cell_volume                     37981.7(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.40a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.40a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.40a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  26.18   0.38  100.00    --  -43.21  37.00 129.00  111
  2  ω    -59.00 -27.84   0.38  100.00    --  -43.21  94.00 -31.00   82
  3  ω    -63.00 -31.84   0.38  100.00    --  -43.21 103.00-132.00   82
  4  ω   -142.00-114.64   0.38  580.00    --  -96.00 -37.00 -25.00   72
  5  ω    128.00 154.22   0.38  580.00    --  117.50  94.00 -31.00   69
  6  ω     48.00  92.08   0.38  580.00    --  117.50 -94.00-142.00  116
  7  ω     43.00  92.40   0.38  580.00    --  117.50-103.00 124.00  130
  8  ω    -19.00  30.02   0.38  100.00    --  -43.21  38.00  30.00  129
  9  ω    -32.00  17.02   0.38  100.00    --   43.21 -38.00 -90.00  129
 10  ω     44.00  69.08   0.38  580.00    --  117.50 -77.00-120.00   66
 11  ω    114.00 141.74   0.38  580.00    --  117.50  61.00-150.00   73
 12  ω    147.00 171.70   0.38  580.00    --  117.50  61.00-150.00   65
 13  ω    106.00 134.88   0.38  580.00    --  117.50  15.00   0.00   76
 14  ω    106.00 132.22   0.38  580.00    --  117.50  15.00-120.00   69
 15  ω    103.00 128.08   0.38  580.00    --  117.50  15.00-180.00   66
 16  ω    103.00 128.08   0.38  580.00    --  117.50  15.00  30.00   66
 17  ω    105.00 129.70   0.38  580.00    --  117.50  15.00 120.00   65
 18  ω    105.00 133.88   0.38  580.00    --  117.50  15.00 -30.00   76
 19  ω     56.00  94.00   0.38  580.00    --  117.50-125.00 -90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0449098000
_diffrn_orient_matrix_UB_12      0.0010609000
_diffrn_orient_matrix_UB_13      0.0259912000
_diffrn_orient_matrix_UB_21      -0.0031405000
_diffrn_orient_matrix_UB_22      -0.0211677000
_diffrn_orient_matrix_UB_23      0.0331536000
_diffrn_orient_matrix_UB_31      0.0133995000
_diffrn_orient_matrix_UB_32      -0.0085090000
_diffrn_orient_matrix_UB_33      -0.0792405000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       84
_diffrn_reflns_limit_h_min       -86
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            115736
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.854
_diffrn_reflns_theta_min         2.620
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.40a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             15872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.616
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.00023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.807
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2210
_refine_ls_number_reflns         39182
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.815
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.1603
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4349
_refine_ls_wR_factor_ref         0.4511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29968
_reflns_number_total             39182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01569f2.cif
_cod_data_source_block           mcconnell33n
_cod_database_code               7713780
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C164H120N36F24S8O24Fe4
_chemical_oxdiff_usercomment     'tobias paschelke tp114'
_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.
;
_reflns_odcompleteness_completeness 96.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C151-F53
 1.3 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C121, F21, F22, F23
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 S41, O41, O42, O43, C141, F41, F42, F43
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 S51, O51, O52, O53, C151, F51, F52, F53
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C12(H12), C13(H13), C15(H15),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C2A(H2A), C3A(H3A),
  C4A(H4A), C5A(H5A), C10A(H10A), C12A(H12A), C13A(H13A), C15A(H15A),
 C17A(H17A), C18A(H18A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A),
 C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C10B(H10B), C12B(H12B), C13B(H13B),
 C15B(H15B), C17B(H17B), C18B(H18B), C21B(H21B), C22B(H22B), C23B(H23B),
 C24B(H24B), C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C), C10C(H10C), C12C(H12C),
 C13C(H13C), C15C(H15C), C17C(H17C), C18C(H18C), C21C(H21C), C22C(H22C),
 C23C(H23C), C24C(H24C), C2D(H2D), C3D(H3D), C4D(H4D), C5D(H5D), C10D(H10D),
 C12D(H12D), C13D(H13D), C15D(H15D), C17D(H17D), C18D(H18D), C21D(H21D),
 C22D(H22D), C23D(H23D), C24D(H24D), C2E(H2E), C3E(H3E), C4E(H4E), C5E(H5E),
 C10E(H10E), C12E(H12E), C13E(H13E), C15E(H15E), C17E(H17E), C18E(H18E),
 C21E(H21E), C22E(H22E), C23E(H23E), C24E(H24E)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C26(H26A,H26B,H26C), C8A(H8AA,H8AB,H8AC), C26A(H26D,H26E,
 H26F), C8B(H8BA,H8BB,H8BC), C26B(H26G,H26H,H26I), C8C(H8CA,H8CB,H8CC),
 C26C(H26J,H26K,H26L), C8D(H8DA,H8DB,H8DC), C26D(H26M,H26N,H26O), C8E(H8EA,H8EB,
 H8EC), C26E(H26P,H26Q,H26R)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.293
_oxdiff_exptl_absorpt_empirical_full_min 0.467
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-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
Fe1 Fe 0.32605(2) 0.62574(6) 0.41785(3) 0.0451(3) Uani 1 1 d . . . . .
Fe2 Fe 0.31593(2) 1.04661(6) 0.59671(3) 0.0476(3) Uani 1 1 d . . . . .
Fe3 Fe 0.41179(2) 0.65561(6) 0.64675(3) 0.0452(3) Uani 1 1 d . . . . .
Fe4 Fe 0.42884(2) 1.00404(6) 0.42866(3) 0.0437(3) Uani 1 1 d . . . . .
N1 N 0.31710(9) 0.6581(3) 0.36300(18) 0.0465(12) Uani 1 1 d . . . . .
N2 N 0.30979(10) 0.7568(3) 0.32073(19) 0.0529(14) Uani 1 1 d . . . . .
N3 N 0.31445(9) 0.7281(3) 0.43171(17) 0.0463(12) Uani 1 1 d . . . . .
N4 N 0.30570(10) 0.9468(4) 0.57371(18) 0.0502(13) Uani 1 1 d . . . . .
N5 N 0.29859(10) 1.0132(4) 0.64221(19) 0.0521(14) Uani 1 1 d . . . . .
N6 N 0.28040(12) 0.9183(5) 0.6702(2) 0.0694(19) Uani 1 1 d . . . . .
C1 C 0.31843(11) 0.6321(4) 0.3235(2) 0.0455(14) Uani 1 1 d . . . . .
C2 C 0.32439(14) 0.5593(4) 0.3072(2) 0.0584(19) Uani 1 1 d . . . . .
H2 H 0.328003 0.517029 0.324385 0.070 Uiso 1 1 calc R U . . .
C3 C 0.32470(13) 0.5528(4) 0.2643(2) 0.0540(17) Uani 1 1 d . . . . .
H3 H 0.328356 0.504525 0.252277 0.065 Uiso 1 1 calc R U . . .
C4 C 0.31985(13) 0.6141(5) 0.2397(2) 0.0558(18) Uani 1 1 d . . . . .
H4 H 0.320079 0.606948 0.210994 0.067 Uiso 1 1 calc R U . . .
C5 C 0.31469(13) 0.6855(4) 0.2550(2) 0.0546(18) Uani 1 1 d . . . . .
H5 H 0.311636 0.727687 0.237315 0.066 Uiso 1 1 calc R U . . .
C6 C 0.31405(11) 0.6945(4) 0.29711(19) 0.0455(14) Uani 1 1 d . . . . .
C7 C 0.31183(11) 0.7325(4) 0.3609(2) 0.0462(14) Uani 1 1 d . . . . .
C8 C 0.30520(14) 0.8348(4) 0.3060(2) 0.0559(18) Uani 1 1 d . . . . .
H8A H 0.291161 0.846123 0.310888 0.084 Uiso 1 1 calc R U . . .
H8B H 0.307930 0.837737 0.276658 0.084 Uiso 1 1 calc R U . . .
H8C H 0.313400 0.872968 0.320409 0.084 Uiso 1 1 calc R U . . .
C9 C 0.30901(12) 0.7730(4) 0.3987(2) 0.0501(16) Uani 1 1 d . . . . .
C10 C 0.31187(13) 0.7563(4) 0.46925(19) 0.0506(16) Uani 1 1 d . . . . .
H10 H 0.315947 0.725037 0.491628 0.061 Uiso 1 1 calc R U . . .
C11 C 0.30363(14) 0.8282(4) 0.4775(2) 0.0586(19) Uani 1 1 d . . . . .
C12 C 0.29873(16) 0.8744(4) 0.4453(3) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.293677 0.925329 0.449926 0.081 Uiso 1 1 calc R U . . .
C13 C 0.30114(15) 0.8471(5) 0.4054(3) 0.064(2) Uani 1 1 d . . . . .
H13 H 0.297432 0.878890 0.382972 0.077 Uiso 1 1 calc R U . . .
C14 C 0.30035(14) 0.8521(5) 0.5203(3) 0.0597(19) Uani 1 1 d . . . . .
C15 C 0.30863(14) 0.9225(4) 0.5346(2) 0.0568(18) Uani 1 1 d . . . . .
H15 H 0.316378 0.953444 0.516626 0.068 Uiso 1 1 calc R U . . .
C16 C 0.29408(13) 0.9010(4) 0.5993(2) 0.0548(18) Uani 1 1 d . . . . .
C17 C 0.28689(16) 0.8312(6) 0.5879(3) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.279368 0.800624 0.606429 0.088 Uiso 1 1 calc R U . . .
C18 C 0.29073(16) 0.8034(5) 0.5473(3) 0.072(2) Uani 1 1 d . . . . .
H18 H 0.286731 0.752603 0.539194 0.086 Uiso 1 1 calc R U . . .
C19 C 0.29078(13) 0.9417(5) 0.6374(2) 0.0541(17) Uani 1 1 d . . . . .
C20 C 0.28146(13) 0.9795(5) 0.6987(2) 0.0603(19) Uani 1 1 d . . . . .
C21 C 0.27287(16) 0.9913(7) 0.7369(3) 0.077(3) Uani 1 1 d . . . . .
H21 H 0.264894 0.951780 0.748864 0.092 Uiso 1 1 calc R U . . .
C22 C 0.27584(15) 1.0567(6) 0.7562(3) 0.071(2) Uani 1 1 d . . . . .
H22 H 0.270314 1.064478 0.782526 0.085 Uiso 1 1 calc R U . . .
C23 C 0.28724(16) 1.1156(6) 0.7379(3) 0.071(2) Uani 1 1 d . . . . .
H23 H 0.288599 1.163613 0.752001 0.085 Uiso 1 1 calc R U . . .
C24 C 0.29639(13) 1.1081(4) 0.7014(3) 0.0583(19) Uani 1 1 d . . . . .
H24 H 0.304758 1.147654 0.690710 0.070 Uiso 1 1 calc R U . . .
C25 C 0.29275(12) 1.0379(4) 0.6802(2) 0.0494(15) Uani 1 1 d . . . . .
C26 C 0.2691(2) 0.8485(8) 0.6766(4) 0.102(4) Uani 1 1 d . . . . .
H26A H 0.259691 0.841666 0.654183 0.154 Uiso 1 1 calc R U . . .
H26B H 0.261923 0.852350 0.702437 0.154 Uiso 1 1 calc R U . . .
H26C H 0.278132 0.803647 0.677549 0.154 Uiso 1 1 calc R U . . .
N1A N 0.30124(10) 0.5779(3) 0.43767(16) 0.0473(13) Uani 1 1 d . . . . .
N2A N 0.28301(11) 0.5422(4) 0.4908(2) 0.0590(16) Uani 1 1 d . . . . .
N3A N 0.33415(10) 0.5998(3) 0.47582(16) 0.0474(13) Uani 1 1 d . . . . .
N4A N 0.40294(10) 0.6090(3) 0.59403(18) 0.0484(13) Uani 1 1 d . . . . .
N5A N 0.43642(9) 0.6023(4) 0.63029(19) 0.0495(13) Uani 1 1 d . . . . .
N6A N 0.45367(13) 0.5451(4) 0.5811(3) 0.070(2) Uani 1 1 d . . . . .
C1A C 0.28221(12) 0.5636(4) 0.4244(2) 0.0538(17) Uani 1 1 d . . . . .
C2A C 0.27458(13) 0.5656(5) 0.3848(2) 0.0580(18) Uani 1 1 d . . . . .
H2A H 0.282547 0.581786 0.362518 0.070 Uiso 1 1 calc R U . . .
C3A C 0.25501(14) 0.5431(6) 0.3791(3) 0.073(3) Uani 1 1 d . . . . .
H3A H 0.249171 0.545190 0.352740 0.087 Uiso 1 1 calc R U . . .
C4A C 0.24410(16) 0.5175(7) 0.4124(4) 0.085(3) Uani 1 1 d . . . . .
H4A H 0.231087 0.498775 0.407238 0.101 Uiso 1 1 calc R U . . .
C5A C 0.25085(14) 0.5170(6) 0.4543(3) 0.074(2) Uani 1 1 d . . . . .
H5A H 0.242835 0.504244 0.477143 0.089 Uiso 1 1 calc R U . . .
C6A C 0.27121(13) 0.5383(5) 0.4563(3) 0.0604(19) Uani 1 1 d . . . . .
C7A C 0.30103(12) 0.5633(5) 0.4775(2) 0.0531(16) Uani 1 1 d . . . . .
C8A C 0.27669(16) 0.5281(8) 0.5339(3) 0.080(3) Uani 1 1 d . . . . .
H8AA H 0.282385 0.478888 0.543533 0.121 Uiso 1 1 calc R U . . .
H8AB H 0.262199 0.525172 0.535177 0.121 Uiso 1 1 calc R U . . .
H8AC H 0.281353 0.570879 0.551183 0.121 Uiso 1 1 calc R U . . .
C9A C 0.31950(13) 0.5701(5) 0.4995(2) 0.0561(18) Uani 1 1 d . . . . .
C10A C 0.35264(13) 0.6036(4) 0.4900(2) 0.0533(17) Uani 1 1 d . . . . .
H10A H 0.362607 0.624527 0.472705 0.064 Uiso 1 1 calc R U . . .
C11A C 0.35814(13) 0.5786(5) 0.5289(2) 0.0573(18) Uani 1 1 d . . . . .
C12A C 0.34331(16) 0.5503(6) 0.5537(2) 0.073(3) Uani 1 1 d . . . . .
H12A H 0.346273 0.532408 0.580460 0.087 Uiso 1 1 calc R U . . .
C13A C 0.32364(16) 0.5483(6) 0.5390(2) 0.074(3) Uani 1 1 d . . . . .
H13A H 0.313210 0.531763 0.556425 0.089 Uiso 1 1 calc R U . . .
C14A C 0.37891(14) 0.5814(5) 0.5419(3) 0.0589(18) Uani 1 1 d . . . . .
C15A C 0.38416(12) 0.6097(4) 0.5802(2) 0.0520(17) Uani 1 1 d . . . . .
H15A H 0.374062 0.630237 0.597268 0.062 Uiso 1 1 calc R U . . .
C16A C 0.41703(14) 0.5737(5) 0.5714(2) 0.0558(18) Uani 1 1 d . . . . .
C17A C 0.41288(16) 0.5475(6) 0.5314(3) 0.071(2) Uani 1 1 d . . . . .
H17A H 0.423170 0.526883 0.514820 0.085 Uiso 1 1 calc R U . . .
C18A C 0.39464(14) 0.5519(6) 0.5174(2) 0.065(2) Uani 1 1 d . . . . .
H18A H 0.391912 0.534997 0.490420 0.078 Uiso 1 1 calc R U . . .
C19A C 0.43578(12) 0.5727(5) 0.5929(2) 0.0549(17) Uani 1 1 d . . . . .
C20A C 0.45610(13) 0.5978(5) 0.6421(2) 0.0588(19) Uani 1 1 d . . . . .
C21A C 0.46598(12) 0.6253(5) 0.6771(2) 0.0572(18) Uani 1 1 d . . . . .
H21A H 0.458898 0.651954 0.697928 0.069 Uiso 1 1 calc R U . . .
C22A C 0.48504(15) 0.6136(6) 0.6805(3) 0.071(2) Uani 1 1 d . . . . .
H22A H 0.491566 0.629796 0.704760 0.085 Uiso 1 1 calc R U . . .
C23A C 0.49655(15) 0.5768(7) 0.6487(3) 0.079(3) Uani 1 1 d . . . . .
H23A H 0.510482 0.571773 0.651888 0.095 Uiso 1 1 calc R U . . .
C24A C 0.48780(16) 0.5493(5) 0.6143(3) 0.068(2) Uani 1 1 d . . . . .
H24A H 0.495225 0.523660 0.593698 0.082 Uiso 1 1 calc R U . . .
C25A C 0.46733(14) 0.5606(6) 0.6107(3) 0.064(2) Uani 1 1 d . . . . .
C26A C 0.4589(2) 0.5046(8) 0.5437(4) 0.096(4) Uani 1 1 d . . . . .
H26D H 0.448765 0.465534 0.537465 0.144 Uiso 1 1 calc R U . . .
H26E H 0.471765 0.478921 0.547133 0.144 Uiso 1 1 calc R U . . .
H26F H 0.459718 0.542214 0.521257 0.144 Uiso 1 1 calc R U . . .
N1B N 0.33893(10) 0.5283(3) 0.40139(17) 0.0452(12) Uani 1 1 d . . . . .
N2B N 0.36700(12) 0.4608(4) 0.3964(2) 0.0634(18) Uani 1 1 d . . . . .
N3B N 0.35263(10) 0.6668(3) 0.40312(18) 0.0488(13) Uani 1 1 d . . . . .
N4B N 0.40502(9) 0.9557(3) 0.40421(17) 0.0434(11) Uani 1 1 d . . . . .
N5B N 0.42005(9) 1.0900(3) 0.3938(2) 0.0486(13) Uani 1 1 d . . . . .
N6B N 0.39687(10) 1.1416(3) 0.3541(2) 0.0516(14) Uani 1 1 d . . . . .
C1B C 0.33430(15) 0.4491(4) 0.4013(2) 0.059(2) Uani 1 1 d . . . . .
C2B C 0.31643(16) 0.4087(4) 0.4034(2) 0.064(2) Uani 1 1 d . . . . .
H2B H 0.304216 0.435755 0.406100 0.077 Uiso 1 1 calc R U . . .
C3B C 0.31692(18) 0.3291(5) 0.4014(3) 0.073(3) Uani 1 1 d . . . . .
H3B H 0.304699 0.301552 0.401737 0.087 Uiso 1 1 calc R U . . .
C4B C 0.3340(2) 0.2875(5) 0.3990(3) 0.089(4) Uani 1 1 d . . . . .
H4B H 0.333645 0.232146 0.399222 0.106 Uiso 1 1 calc R U . . .
C5B C 0.35192(17) 0.3268(5) 0.3961(3) 0.076(3) Uani 1 1 d . . . . .
H5B H 0.364005 0.299319 0.392431 0.091 Uiso 1 1 calc R U . . .
C6B C 0.35166(15) 0.4069(4) 0.3987(3) 0.063(2) Uani 1 1 d . . . . .
C7B C 0.35785(15) 0.5331(4) 0.3991(2) 0.060(2) Uani 1 1 d . . . . .
C8B C 0.38782(15) 0.4434(5) 0.3938(4) 0.080(3) Uani 1 1 d . . . . .
H8BA H 0.389714 0.386837 0.393795 0.120 Uiso 1 1 calc R U . . .
H8BB H 0.394707 0.466233 0.417220 0.120 Uiso 1 1 calc R U . . .
H8BC H 0.393214 0.465398 0.368526 0.120 Uiso 1 1 calc R U . . .
C9B C 0.36699(12) 0.6107(4) 0.3976(2) 0.0508(16) Uani 1 1 d . . . . .
C10B C 0.35778(12) 0.7416(4) 0.4009(2) 0.0486(15) Uani 1 1 d . . . . .
H10B H 0.347679 0.779802 0.403586 0.058 Uiso 1 1 calc R U . . .
C11B C 0.37767(12) 0.7674(4) 0.3946(2) 0.0504(16) Uani 1 1 d . . . . .
C12B C 0.39176(13) 0.7087(5) 0.3933(3) 0.065(2) Uani 1 1 d . . . . .
H12B H 0.405375 0.722771 0.392490 0.078 Uiso 1 1 calc R U . . .
C13B C 0.38683(14) 0.6307(4) 0.3933(3) 0.068(2) Uani 1 1 d . . . . .
H13B H 0.396729 0.591732 0.390304 0.082 Uiso 1 1 calc R U . . .
C14B C 0.38252(10) 0.8504(4) 0.3912(2) 0.0438(14) Uani 1 1 d . . . . .
C15B C 0.39932(11) 0.8799(4) 0.4084(2) 0.0485(15) Uani 1 1 d . . . . .
H15B H 0.407455 0.845990 0.424020 0.058 Uiso 1 1 calc R U . . .
C16B C 0.39346(11) 1.0029(4) 0.3799(2) 0.0451(14) Uani 1 1 d . . . . .
C17B C 0.37626(10) 0.9773(4) 0.3632(2) 0.0466(14) Uani 1 1 d . . . . .
H17B H 0.368301 1.012193 0.347803 0.056 Uiso 1 1 calc R U . . .
C18B C 0.37019(12) 0.9010(4) 0.3685(2) 0.0522(16) Uani 1 1 d . . . . .
H18B H 0.358073 0.883049 0.357078 0.063 Uiso 1 1 calc R U . . .
C19B C 0.40276(12) 1.0794(4) 0.3765(2) 0.0501(15) Uani 1 1 d . . . . .
C20B C 0.42631(12) 1.1637(4) 0.3833(2) 0.0503(16) Uani 1 1 d . . . . .
C21B C 0.44318(16) 1.2042(5) 0.3932(3) 0.072(2) Uani 1 1 d . . . . .
H21B H 0.452794 1.182733 0.411135 0.087 Uiso 1 1 calc R U . . .
C22B C 0.44587(18) 1.2810(6) 0.3754(4) 0.088(3) Uani 1 1 d . . . . .
H22B H 0.457677 1.309473 0.380552 0.106 Uiso 1 1 calc R U . . .
C23B C 0.43119(18) 1.3125(6) 0.3510(4) 0.090(3) Uani 1 1 d . . . . .
H23B H 0.432927 1.363696 0.340670 0.108 Uiso 1 1 calc R U . . .
C24B C 0.41384(17) 1.2718(5) 0.3410(4) 0.084(3) Uani 1 1 d . . . . .
H24B H 0.404136 1.293271 0.323323 0.100 Uiso 1 1 calc R U . . .
C25B C 0.41156(13) 1.1981(4) 0.3584(2) 0.0526(17) Uani 1 1 d . . . . .
C26B C 0.37834(13) 1.1563(5) 0.3323(3) 0.062(2) Uani 1 1 d . . . . .
H26G H 0.377160 1.119762 0.309444 0.093 Uiso 1 1 calc R U . . .
H26H H 0.378297 1.209793 0.321905 0.093 Uiso 1 1 calc R U . . .
H26I H 0.367138 1.149026 0.350932 0.093 Uiso 1 1 calc R U . . .
N1C N 0.32681(10) 1.1405(4) 0.62341(18) 0.0496(13) Uani 1 1 d . . . . .
N2C N 0.35326(12) 1.1961(4) 0.6512(2) 0.0669(19) Uani 1 1 d . . . . .
N3C N 0.33870(10) 0.9979(4) 0.62598(18) 0.0496(13) Uani 1 1 d . . . . .
N4C N 0.38566(9) 0.7040(3) 0.65748(18) 0.0477(13) Uani 1 1 d . . . . .
N5C N 0.39906(10) 0.5693(3) 0.67585(19) 0.0487(13) Uani 1 1 d . . . . .
N6C N 0.37089(10) 0.5177(3) 0.7018(2) 0.0521(14) Uani 1 1 d . . . . .
C1C C 0.40321(14) 0.4973(4) 0.6911(2) 0.0556(18) Uani 1 1 d . . . . .
C2C C 0.42147(15) 0.4552(4) 0.6927(3) 0.063(2) Uani 1 1 d . . . . .
H2C H 0.433388 0.475513 0.681532 0.075 Uiso 1 1 calc R U . . .
C3C C 0.42075(16) 0.3832(5) 0.7115(3) 0.066(2) Uani 1 1 d . . . . .
H3C H 0.432764 0.354978 0.714503 0.080 Uiso 1 1 calc R U . . .
C4C C 0.40364(16) 0.3504(5) 0.7260(3) 0.074(3) Uani 1 1 d . . . . .
H4C H 0.404012 0.299524 0.737395 0.089 Uiso 1 1 calc R U . . .
C5C C 0.38592(16) 0.3900(5) 0.7243(3) 0.070(2) Uani 1 1 d . . . . .
H5C H 0.374035 0.367698 0.734514 0.084 Uiso 1 1 calc R U . . .
C6C C 0.38610(14) 0.4617(4) 0.7074(2) 0.0570(19) Uani 1 1 d . . . . .
C7C C 0.37958(13) 0.5788(4) 0.6828(2) 0.0503(17) Uani 1 1 d . . . . .
C8C C 0.35079(14) 0.5075(5) 0.7153(3) 0.063(2) Uani 1 1 d . . . . .
H8CA H 0.347760 0.546094 0.736447 0.094 Uiso 1 1 calc R U . . .
H8CB H 0.349156 0.454980 0.726510 0.094 Uiso 1 1 calc R U . . .
H8CC H 0.341748 0.514580 0.692222 0.094 Uiso 1 1 calc R U . . .
C9C C 0.37111(11) 0.6557(4) 0.6723(2) 0.0480(15) Uani 1 1 d . . . . .
C10C C 0.38069(11) 0.7795(4) 0.6498(2) 0.0473(14) Uani 1 1 d . . . . .
H10C H 0.390703 0.814063 0.640402 0.057 Uiso 1 1 calc R U . . .
C11C C 0.36171(12) 0.8080(4) 0.6550(2) 0.0516(16) Uani 1 1 d . . . . .
C12C C 0.34719(13) 0.7570(5) 0.6678(2) 0.0563(17) Uani 1 1 d . . . . .
H12C H 0.334000 0.775117 0.671401 0.068 Uiso 1 1 calc R U . . .
C13C C 0.35166(12) 0.6801(5) 0.6755(2) 0.0552(17) Uani 1 1 d . . . . .
H13C H 0.341513 0.644406 0.682823 0.066 Uiso 1 1 calc R U . . .
C14C C 0.35847(12) 0.8918(5) 0.6504(2) 0.0536(17) Uani 1 1 d . . . . .
C15C C 0.34245(13) 0.9215(4) 0.6296(2) 0.0531(16) Uani 1 1 d . . . . .
H15C H 0.333550 0.885935 0.617057 0.064 Uiso 1 1 calc R U . . .
C16C C 0.35131(12) 1.0489(5) 0.6440(2) 0.0534(16) Uani 1 1 d . . . . .
C17C C 0.36882(15) 1.0253(5) 0.6630(3) 0.064(2) Uani 1 1 d . . . . .
H17C H 0.378047 1.061908 0.673617 0.076 Uiso 1 1 calc R U . . .
C18C C 0.37205(14) 0.9450(5) 0.6657(3) 0.064(2) Uani 1 1 d . . . . .
H18C H 0.383812 0.926413 0.678332 0.077 Uiso 1 1 calc R U . . .
C19C C 0.34435(12) 1.1297(4) 0.6397(2) 0.0510(16) Uani 1 1 d . . . . .
C20C C 0.32367(12) 1.2198(4) 0.6241(2) 0.0479(15) Uani 1 1 d . . . . .
C21C C 0.30769(12) 1.2634(4) 0.6109(3) 0.0542(18) Uani 1 1 d . . . . .
H21C H 0.296244 1.240034 0.599261 0.065 Uiso 1 1 calc R U . . .
C22C C 0.30944(14) 1.3446(5) 0.6157(3) 0.065(2) Uani 1 1 d . . . . .
H22C H 0.298821 1.376608 0.606711 0.078 Uiso 1 1 calc R U . . .
C23C C 0.32640(15) 1.3812(5) 0.6334(3) 0.069(2) Uani 1 1 d . . . . .
H23C H 0.327011 1.436323 0.635696 0.082 Uiso 1 1 calc R U . . .
C24C C 0.34189(15) 1.3357(5) 0.6472(3) 0.068(2) Uani 1 1 d . . . . .
H24C H 0.353101 1.358505 0.660123 0.082 Uiso 1 1 calc R U . . .
C25C C 0.34057(13) 1.2557(5) 0.6417(2) 0.0572(19) Uani 1 1 d . . . . .
C26C C 0.37351(16) 1.2076(5) 0.6688(4) 0.077(3) Uani 1 1 d . . . . .
H26J H 0.374088 1.184245 0.696016 0.115 Uiso 1 1 calc R U . . .
H26K H 0.376359 1.263480 0.670729 0.115 Uiso 1 1 calc R U . . .
H26L H 0.383351 1.182665 0.651105 0.115 Uiso 1 1 calc R U . . .
N1D N 0.29533(10) 1.1013(3) 0.56452(18) 0.0482(13) Uani 1 1 d . . . . .
N2D N 0.28498(9) 1.1400(4) 0.50436(19) 0.0512(13) Uani 1 1 d . . . . .
N3D N 0.33169(10) 1.0756(3) 0.54846(17) 0.0478(13) Uani 1 1 d . . . . .
N4D N 0.41350(9) 1.0540(3) 0.47404(18) 0.0460(12) Uani 1 1 d . . . . .
N5D N 0.45070(9) 1.0581(4) 0.45762(18) 0.0485(13) Uani 1 1 d . . . . .
N6D N 0.46163(10) 1.1149(4) 0.5125(2) 0.0612(17) Uani 1 1 d . . . . .
C1D C 0.27570(12) 1.1134(4) 0.5670(2) 0.0506(15) Uani 1 1 d . . . . .
C2D C 0.26269(14) 1.1140(5) 0.6005(3) 0.064(2) Uani 1 1 d . . . . .
H2D H 0.267138 1.100050 0.626969 0.077 Uiso 1 1 calc R U . . .
C3D C 0.24341(13) 1.1354(5) 0.5937(3) 0.0615(19) Uani 1 1 d . . . . .
H3D H 0.234469 1.134034 0.616103 0.074 Uiso 1 1 calc R U . . .
C4D C 0.23628(13) 1.1586(6) 0.5565(3) 0.072(2) Uani 1 1 d . . . . .
H4D H 0.222814 1.173835 0.553722 0.087 Uiso 1 1 calc R U . . .
C5D C 0.24882(14) 1.1598(6) 0.5230(3) 0.066(2) Uani 1 1 d . . . . .
H5D H 0.244105 1.173969 0.496728 0.079 Uiso 1 1 calc R U . . .
C6D C 0.26876(12) 1.1392(4) 0.5293(3) 0.060(2) Uani 1 1 d . . . . .
C7D C 0.30079(11) 1.1174(4) 0.5259(2) 0.0500(15) Uani 1 1 d . . . . .
C8D C 0.28472(12) 1.1651(6) 0.4615(3) 0.062(2) Uani 1 1 d . . . . .
H8DA H 0.291145 1.216115 0.459138 0.093 Uiso 1 1 calc R U . . .
H8DB H 0.270979 1.168920 0.452075 0.093 Uiso 1 1 calc R U . . .
H8DC H 0.291875 1.127032 0.444821 0.093 Uiso 1 1 calc R U . . .
C9D C 0.32105(11) 1.1086(5) 0.5154(2) 0.0516(16) Uani 1 1 d . . . . .
C10D C 0.35181(10) 1.0710(4) 0.5442(2) 0.0440(14) Uani 1 1 d . . . . .
H10D H 0.359231 1.050519 0.566390 0.053 Uiso 1 1 calc R U . . .
C11D C 0.36200(13) 1.0940(4) 0.5100(2) 0.0550(17) Uani 1 1 d . . . . .
C12D C 0.35141(13) 1.1229(5) 0.4777(3) 0.0597(18) Uani 1 1 d . . . . .
H12D H 0.358099 1.139128 0.453666 0.072 Uiso 1 1 calc R U . . .
C13D C 0.33064(14) 1.1284(5) 0.4802(3) 0.065(2) Uani 1 1 d . . . . .
H13D H 0.323256 1.145887 0.457263 0.078 Uiso 1 1 calc R U . . .
C14D C 0.38372(11) 1.0912(4) 0.5092(2) 0.0513(16) Uani 1 1 d . . . . .
C15D C 0.39406(13) 1.0552(4) 0.4770(2) 0.0539(17) Uani 1 1 d . . . . .
H15D H 0.386563 1.030292 0.456186 0.065 Uiso 1 1 calc R U . . .
C16D C 0.42450(12) 1.0926(4) 0.5023(2) 0.0506(16) Uani 1 1 d . . . . .
C17D C 0.41601(13) 1.1252(6) 0.5360(3) 0.074(3) Uani 1 1 d . . . . .
H17D H 0.424160 1.146379 0.556832 0.089 Uiso 1 1 calc R U . . .
C18D C 0.39547(14) 1.1277(6) 0.5400(3) 0.069(2) Uani 1 1 d . . . . .
H18D H 0.389436 1.152925 0.562561 0.083 Uiso 1 1 calc R U . . .
C19D C 0.44535(11) 1.0913(4) 0.4920(2) 0.0518(16) Uani 1 1 d . . . . .
C20D C 0.47105(11) 1.0602(4) 0.4555(3) 0.0534(17) Uani 1 1 d . . . . .
C21D C 0.48450(13) 1.0346(5) 0.4271(3) 0.0595(19) Uani 1 1 d . . . . .
H21D H 0.479858 1.009190 0.403212 0.071 Uiso 1 1 calc R U . . .
C22D C 0.50471(13) 1.0452(7) 0.4324(4) 0.077(3) Uani 1 1 d . . . . .
H22D H 0.513802 1.029015 0.411998 0.092 Uiso 1 1 calc R U . . .
C23D C 0.51186(15) 1.0819(6) 0.4703(4) 0.078(3) Uani 1 1 d . . . . .
H23D H 0.525655 1.086166 0.475626 0.094 Uiso 1 1 calc R U . . .
C24D C 0.49816(14) 1.1099(6) 0.4977(3) 0.072(2) Uani 1 1 d . . . . .
H24D H 0.502524 1.136541 0.521447 0.086 Uiso 1 1 calc R U . . .
C25D C 0.47807(13) 1.0995(5) 0.4910(3) 0.063(2) Uani 1 1 d . . . . .
C26D C 0.46161(15) 1.1594(7) 0.5533(4) 0.083(3) Uani 1 1 d . . . . .
H26M H 0.475290 1.170569 0.561400 0.124 Uiso 1 1 calc R U . . .
H26N H 0.455206 1.127463 0.574246 0.124 Uiso 1 1 calc R U . . .
H26O H 0.454318 1.208362 0.550060 0.124 Uiso 1 1 calc R U . . .
N1E N 0.42152(9) 0.7095(3) 0.69604(17) 0.0473(12) Uani 1 1 d . . . . .
N2E N 0.43317(12) 0.8184(4) 0.72531(19) 0.0589(16) Uani 1 1 d . . . . .
N3E N 0.42370(9) 0.7494(3) 0.62168(16) 0.0438(11) Uani 1 1 d . . . . .
N4E N 0.43681(8) 0.9115(3) 0.46018(17) 0.0430(11) Uani 1 1 d . . . . .
N5E N 0.44565(9) 0.9528(3) 0.38707(18) 0.0471(12) Uani 1 1 d . . . . .
N6E N 0.46387(16) 0.8519(4) 0.3700(2) 0.081(3) Uani 1 1 d . . . . .
C1E C 0.45194(13) 0.9655(4) 0.3493(2) 0.0564(18) Uani 1 1 d . . . . .
C2E C 0.44931(15) 1.0274(5) 0.3226(2) 0.060(2) Uani 1 1 d . . . . .
H2E H 0.441147 1.069960 0.330415 0.072 Uiso 1 1 calc R U . . .
C3E C 0.4585(2) 1.0278(6) 0.2847(3) 0.088(3) Uani 1 1 d . . . . .
H3E H 0.457249 1.071098 0.266767 0.105 Uiso 1 1 calc R U . . .
C4E C 0.4695(3) 0.9624(6) 0.2738(3) 0.107(5) Uani 1 1 d . . . . .
H4E H 0.475619 0.961627 0.247745 0.128 Uiso 1 1 calc R U . . .
C5E C 0.4721(2) 0.8980(7) 0.2992(4) 0.101(4) Uani 1 1 d . . . . .
H5E H 0.479260 0.853414 0.290639 0.121 Uiso 1 1 calc R U . . .
C6E C 0.46378(18) 0.9023(6) 0.3366(3) 0.078(3) Uani 1 1 d . . . . .
C7E C 0.45220(12) 0.8849(4) 0.3989(2) 0.0527(17) Uani 1 1 d . . . . .
C8E C 0.4741(2) 0.7758(7) 0.3731(4) 0.106(5) Uani 1 1 d . . . . .
H8EA H 0.486306 0.781993 0.389067 0.158 Uiso 1 1 calc R U . . .
H8EB H 0.477420 0.756979 0.345762 0.158 Uiso 1 1 calc R U . . .
H8EC H 0.465406 0.738140 0.386664 0.158 Uiso 1 1 calc R U . . .
C9E C 0.44810(11) 0.8568(4) 0.4406(2) 0.0452(14) Uani 1 1 d . . . . .
C10E C 0.43230(10) 0.8994(4) 0.4991(2) 0.0463(14) Uani 1 1 d . . . . .
H10E H 0.424394 0.936715 0.513025 0.056 Uiso 1 1 calc R U . . .
C11E C 0.43895(11) 0.8324(4) 0.5206(2) 0.0466(14) Uani 1 1 d . . . . .
C12E C 0.44940(12) 0.7764(4) 0.5000(2) 0.0485(15) Uani 1 1 d . . . . .
H12E H 0.453277 0.729401 0.513017 0.058 Uiso 1 1 calc R U . . .
C13E C 0.45405(11) 0.7901(5) 0.4601(2) 0.0521(16) Uani 1 1 d . . . . .
H13E H 0.461596 0.752503 0.445569 0.062 Uiso 1 1 calc R U . . .
C14E C 0.43507(12) 0.8276(4) 0.5641(2) 0.0521(16) Uani 1 1 d . . . . .
C15E C 0.42622(11) 0.7612(4) 0.58096(18) 0.0432(14) Uani 1 1 d . . . . .
H15E H 0.421691 0.721880 0.562822 0.052 Uiso 1 1 calc R U . . .
C16E C 0.43073(11) 0.8048(4) 0.6475(2) 0.0464(14) Uani 1 1 d . . . . .
C17E C 0.43826(14) 0.8751(5) 0.6328(2) 0.0597(19) Uani 1 1 d . . . . .
H17E H 0.442041 0.915263 0.651116 0.072 Uiso 1 1 calc R U . . .
C18E C 0.44013(13) 0.8853(4) 0.5912(3) 0.0575(18) Uani 1 1 d . . . . .
H18E H 0.445019 0.933497 0.581094 0.069 Uiso 1 1 calc R U . . .
C19E C 0.42846(11) 0.7804(4) 0.6899(2) 0.0494(15) Uani 1 1 d . . . . .
C20E C 0.42201(12) 0.7003(5) 0.7375(2) 0.0521(16) Uani 1 1 d . . . . .
C21E C 0.41533(14) 0.6347(5) 0.7621(2) 0.062(2) Uani 1 1 d . . . . .
H21E H 0.409995 0.588636 0.750352 0.075 Uiso 1 1 calc R U . . .
C22E C 0.41735(15) 0.6442(6) 0.8047(3) 0.069(2) Uani 1 1 d . . . . .
H22E H 0.413263 0.603356 0.822289 0.083 Uiso 1 1 calc R U . . .
C23E C 0.42504(17) 0.7110(6) 0.8211(2) 0.072(3) Uani 1 1 d . . . . .
H23E H 0.426615 0.713113 0.849868 0.086 Uiso 1 1 calc R U . . .
C24E C 0.43054(15) 0.7740(6) 0.7993(2) 0.067(2) Uani 1 1 d . . . . .
H24E H 0.435188 0.820373 0.811879 0.080 Uiso 1 1 calc R U . . .
C25E C 0.42895(13) 0.7668(5) 0.7561(2) 0.0554(17) Uani 1 1 d . . . . .
C26E C 0.4415(2) 0.8961(6) 0.7299(3) 0.085(3) Uani 1 1 d . . . . .
H26P H 0.442580 0.908854 0.758914 0.127 Uiso 1 1 calc R U . . .
H26Q H 0.432895 0.934079 0.716374 0.127 Uiso 1 1 calc R U . . .
H26R H 0.454718 0.897595 0.717408 0.127 Uiso 1 1 calc R U . . .
S1 S 0.29773(4) 0.87274(16) 0.14875(8) 0.0791(7) Uani 1 1 d . . . . .
O1 O 0.28164(19) 0.8552(6) 0.1220(3) 0.124(4) Uani 1 1 d . . . . .
O2 O 0.31447(16) 0.9137(6) 0.1320(3) 0.121(4) Uani 1 1 d . . . . .
O3 O 0.30324(12) 0.8114(5) 0.1759(3) 0.094(2) Uani 1 1 d . . . . .
C101 C 0.2880(2) 0.9466(8) 0.1809(4) 0.092(3) Uani 1 1 d . . . . .
F1 F 0.28071(14) 1.0043(4) 0.1604(3) 0.127(3) Uani 1 1 d . . . . .
F2 F 0.30098(17) 0.9721(6) 0.2071(4) 0.153(4) Uani 1 1 d . . . . .
F3 F 0.27285(14) 0.9213(6) 0.2046(3) 0.135(3) Uani 1 1 d . . . . .
S11 S 0.32132(4) 0.04158(13) 0.37342(11) 0.0863(9) Uani 1 1 d . . . . .
O11 O 0.33618(13) 0.1009(5) 0.3800(3) 0.103(3) Uani 1 1 d . . . . .
O12 O 0.32870(11) -0.0327(4) 0.3598(4) 0.111(3) Uani 1 1 d . . . . .
O13 O 0.30643(13) 0.0366(5) 0.4039(4) 0.122(4) Uani 1 1 d . . . . .
C111 C 0.3086(3) 0.0778(7) 0.3325(9) 0.155(8) Uani 1 1 d . . . . .
F11 F 0.29195(15) 0.0275(5) 0.3223(4) 0.161(5) Uani 1 1 d . . . . .
F12 F 0.30070(18) 0.1481(5) 0.3386(5) 0.171(5) Uani 1 1 d . . . . .
F13 F 0.3182(3) 0.0851(12) 0.2981(5) 0.230(8) Uani 1 1 d . . . . .
S21 S 0.50219(7) 0.3546(3) 0.5051(2) 0.1401(18) Uani 1 1 d . . . . .
O21 O 0.5159(2) 0.3451(8) 0.4738(5) 0.148(4) Uani 1 1 d . . . . .
O22 O 0.4988(4) 0.4272(9) 0.5251(6) 0.226(10) Uani 1 1 d . . . . .
O23 O 0.5022(2) 0.2887(8) 0.5392(6) 0.183(6) Uani 1 1 d . . . . .
C121 C 0.4824(5) 0.3349(17) 0.4850(11) 0.196(3) Uani 1 1 d . . . . .
F21 F 0.4648(2) 0.3412(8) 0.5081(6) 0.198(3) Uani 1 1 d . . . . .
F22 F 0.4734(2) 0.3904(9) 0.4542(5) 0.200(3) Uani 1 1 d . . . . .
F23 F 0.4751(2) 0.2798(9) 0.4641(5) 0.198(3) Uani 1 1 d . . . . .
S31 S 0.38592(7) 0.3633(2) 0.57789(16) 0.1182(13) Uani 1 1 d . . . . .
O31 O 0.37952(16) 0.4233(6) 0.6076(3) 0.108(3) Uani 1 1 d . . . . .
O32 O 0.37720(16) 0.2913(6) 0.5821(3) 0.113(3) Uani 1 1 d . . . . .
O33 O 0.3876(2) 0.3964(8) 0.5388(5) 0.153(5) Uani 1 1 d . . . . .
C131 C 0.4112(2) 0.3428(7) 0.5924(4) 0.100(4) Uani 1 1 d . . . . .
F31 F 0.42079(18) 0.2989(6) 0.5655(4) 0.153(4) Uani 1 1 d . . . . .
F32 F 0.42238(17) 0.4093(5) 0.5969(3) 0.135(3) Uani 1 1 d . . . . .
F33 F 0.41195(18) 0.3105(7) 0.6302(3) 0.149(4) Uani 1 1 d . . . . .
S41 S 0.44078(5) 0.58922(19) 0.42201(11) 0.0966(7) Uani 1 1 d . . . . .
O41 O 0.43529(14) 0.6528(5) 0.3978(3) 0.0992(10) Uani 1 1 d . . . . .
O42 O 0.42576(15) 0.5332(6) 0.4333(3) 0.1047(10) Uani 1 1 d . . . . .
O43 O 0.45408(15) 0.6051(5) 0.4542(3) 0.1026(11) Uani 1 1 d . . . . .
C141 C 0.4538(3) 0.5333(9) 0.3845(5) 0.1123(10) Uani 1 1 d . . . . .
F41 F 0.46103(14) 0.4687(5) 0.4004(3) 0.1192(12) Uani 1 1 d . . . . .
F42 F 0.47018(13) 0.5742(4) 0.3728(3) 0.1104(10) Uani 1 1 d . . . . .
F43 F 0.44227(14) 0.5206(5) 0.3523(3) 0.1201(12) Uani 1 1 d . . . . .
S51 S 0.38114(8) 0.8235(3) 0.53027(17) 0.1341(11) Uani 1 1 d . . . . .
O51 O 0.39150(18) 0.7702(7) 0.4999(4) 0.1330(14) Uani 1 1 d . . . . .
O52 O 0.37470(19) 0.7709(8) 0.5605(4) 0.1385(14) Uani 1 1 d . . . . .
O53 O 0.38972(19) 0.8921(8) 0.5520(4) 0.1386(17) Uani 1 1 d . . . . .
C151 C 0.3590(3) 0.8545(10) 0.5063(5) 0.1291(12) Uani 1 1 d D . . . .
F51 F 0.35178(16) 0.7958(6) 0.4854(3) 0.1349(14) Uani 1 1 d . . . . .
F52 F 0.34893(15) 0.8984(6) 0.5319(3) 0.1331(12) Uani 1 1 d . . . . .
F53 F 0.36452(15) 0.9070(6) 0.4772(3) 0.1324(13) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-xcvxb 2022
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 N3A 175.6(3) . . ?
N1 Fe1 N3B 87.4(3) . . ?
N3 Fe1 N1 80.7(2) . . ?
N3 Fe1 N3A 94.9(2) . . ?
N3 Fe1 N3B 95.6(2) . . ?
N1A Fe1 N1 99.1(2) . . ?
N1A Fe1 N3 87.6(3) . . ?
N1A Fe1 N3A 80.1(2) . . ?
N1A Fe1 N3B 173.2(2) . . ?
N1B Fe1 N1 97.2(2) . . ?
N1B Fe1 N3 175.7(3) . . ?
N1B Fe1 N1A 96.4(3) . . ?
N1B Fe1 N3A 87.2(2) . . ?
N1B Fe1 N3B 80.5(3) . . ?
N3B Fe1 N3A 93.6(3) . . ?
N5 Fe2 N4 80.3(3) . . ?
N5 Fe2 N3C 88.3(3) . . ?
N5 Fe2 N1D 97.2(3) . . ?
N1C Fe2 N4 175.3(3) . . ?
N1C Fe2 N5 97.0(3) . . ?
N1C Fe2 N3C 80.9(3) . . ?
N1C Fe2 N1D 96.3(2) . . ?
N3C Fe2 N4 95.1(2) . . ?
N1D Fe2 N4 87.9(2) . . ?
N1D Fe2 N3C 174.1(3) . . ?
N3D Fe2 N4 95.7(2) . . ?
N3D Fe2 N5 175.4(3) . . ?
N3D Fe2 N1C 87.1(2) . . ?
N3D Fe2 N3C 94.4(3) . . ?
N3D Fe2 N1D 80.3(3) . . ?
N5A Fe3 N4A 80.1(3) . . ?
N5A Fe3 N4C 173.3(3) . . ?
N5A Fe3 N1E 99.3(3) . . ?
N5A Fe3 N3E 85.5(3) . . ?
N4C Fe3 N4A 93.2(3) . . ?
N5C Fe3 N4A 89.3(2) . . ?
N5C Fe3 N5A 98.7(3) . . ?
N5C Fe3 N4C 80.8(2) . . ?
N5C Fe3 N1E 95.8(2) . . ?
N5C Fe3 N3E 174.4(3) . . ?
N1E Fe3 N4A 174.9(2) . . ?
N1E Fe3 N4C 87.4(3) . . ?
N1E Fe3 N3E 79.9(2) . . ?
N3E Fe3 N4A 95.0(2) . . ?
N3E Fe3 N4C 95.4(2) . . ?
N4B Fe4 N4D 93.5(2) . . ?
N4B Fe4 N5D 173.6(3) . . ?
N4B Fe4 N5E 90.0(2) . . ?
N5B Fe4 N4B 80.4(2) . . ?
N5B Fe4 N4D 87.4(3) . . ?
N5B Fe4 N5D 98.7(2) . . ?
N5B Fe4 N4E 175.2(2) . . ?
N5B Fe4 N5E 96.1(3) . . ?
N5D Fe4 N4D 80.1(2) . . ?
N4E Fe4 N4B 95.5(2) . . ?
N4E Fe4 N4D 95.5(2) . . ?
N4E Fe4 N5D 85.6(2) . . ?
N4E Fe4 N5E 81.2(2) . . ?
N5E Fe4 N4D 175.4(2) . . ?
N5E Fe4 N5D 96.4(3) . . ?
C1 N1 Fe1 138.3(5) . . ?
C7 N1 Fe1 113.6(5) . . ?
C7 N1 C1 106.3(6) . . ?
C6 N2 C7 106.6(6) . . ?
C6 N2 C8 125.6(6) . . ?
C7 N2 C8 127.7(6) . . ?
C9 N3 Fe1 114.9(5) . . ?
C10 N3 Fe1 125.9(5) . . ?
C10 N3 C9 119.2(6) . . ?
C15 N4 Fe2 124.7(5) . . ?
C15 N4 C16 118.4(7) . . ?
C16 N4 Fe2 116.9(5) . . ?
C19 N5 Fe2 114.0(5) . . ?
C19 N5 C25 106.0(6) . . ?
C25 N5 Fe2 139.7(5) . . ?
C19 N6 C20 106.4(7) . . ?
C19 N6 C26 130.0(8) . . ?
C20 N6 C26 123.5(8) . . ?
N1 C1 C2 131.3(7) . . ?
N1 C1 C6 108.5(6) . . ?
C6 C1 C2 120.0(6) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 C1 116.7(7) . . ?
C3 C2 H2 121.7 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(7) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.3(7) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.0(7) . . ?
C6 C5 H5 121.0 . . ?
N2 C6 C1 107.2(6) . . ?
N2 C6 C5 131.6(7) . . ?
C5 C6 C1 121.3(7) . . ?
N1 C7 N2 111.4(6) . . ?
N1 C7 C9 117.2(6) . . ?
N2 C7 C9 131.4(7) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 111.9(6) . . ?
N3 C9 C13 119.0(7) . . ?
C13 C9 C7 129.0(7) . . ?
N3 C10 H10 118.0 . . ?
N3 C10 C11 123.9(7) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 C14 119.7(7) . . ?
C12 C11 C10 117.8(7) . . ?
C12 C11 C14 122.5(8) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(7) . . ?
C13 C12 H12 120.0 . . ?
C9 C13 C12 119.9(8) . . ?
C9 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C11 119.5(7) . . ?
C18 C14 C11 120.6(7) . . ?
C18 C14 C15 119.6(8) . . ?
N4 C15 C14 121.1(8) . . ?
N4 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
N4 C16 C19 109.5(7) . . ?
C17 C16 N4 122.5(8) . . ?
C17 C16 C19 127.9(8) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(9) . . ?
C18 C17 H17 120.4 . . ?
C14 C18 C17 118.5(8) . . ?
C14 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
N5 C19 C16 118.8(7) . . ?
N6 C19 N5 112.5(7) . . ?
N6 C19 C16 128.7(8) . . ?
C21 C20 N6 133.2(9) . . ?
C21 C20 C25 120.7(8) . . ?
C25 C20 N6 105.9(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(11) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(9) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 118.0 . . ?
C24 C23 C22 124.0(9) . . ?
C24 C23 H23 118.0 . . ?
C23 C24 H24 122.1 . . ?
C23 C24 C25 115.9(8) . . ?
C25 C24 H24 122.1 . . ?
N5 C25 C20 109.1(6) . . ?
N5 C25 C24 131.3(8) . . ?
C20 C25 C24 119.6(7) . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1A N1A Fe1 139.5(5) . . ?
C7A N1A Fe1 114.2(5) . . ?
C7A N1A C1A 105.4(6) . . ?
C6A N2A C8A 126.9(8) . . ?
C7A N2A C6A 105.5(7) . . ?
C7A N2A C8A 127.5(7) . . ?
C9A N3A Fe1 115.0(5) . . ?
C10A N3A Fe1 124.6(5) . . ?
C10A N3A C9A 120.0(6) . . ?
C15A N4A Fe3 124.8(5) . . ?
C15A N4A C16A 118.8(6) . . ?
C16A N4A Fe3 116.4(5) . . ?
C19A N5A Fe3 113.8(5) . . ?
C19A N5A C20A 105.6(6) . . ?
C20A N5A Fe3 139.1(5) . . ?
C19A N6A C25A 109.3(8) . . ?
C19A N6A C26A 128.8(9) . . ?
C25A N6A C26A 122.0(9) . . ?
N1A C1A C2A 129.2(8) . . ?
C6A C1A N1A 109.0(7) . . ?
C6A C1A C2A 121.5(8) . . ?
C1A C2A H2A 121.0 . . ?
C3A C2A C1A 118.1(8) . . ?
C3A C2A H2A 121.0 . . ?
C2A C3A H3A 120.5 . . ?
C4A C3A C2A 119.0(9) . . ?
C4A C3A H3A 120.5 . . ?
C3A C4A H4A 117.2 . . ?
C3A C4A C5A 125.6(9) . . ?
C5A C4A H4A 117.2 . . ?
C4A C5A H5A 124.9 . . ?
C6A C5A C4A 110.3(9) . . ?
C6A C5A H5A 124.9 . . ?
N2A C6A C5A 127.2(9) . . ?
C1A C6A N2A 107.5(7) . . ?
C1A C6A C5A 125.2(9) . . ?
N1A C7A N2A 112.3(7) . . ?
N1A C7A C9A 117.8(7) . . ?
N2A C7A C9A 129.9(7) . . ?
N2A C8A H8AA 109.5 . . ?
N2A C8A H8AB 109.5 . . ?
N2A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N3A C9A C7A 111.9(6) . . ?
N3A C9A C13A 119.5(8) . . ?
C13A C9A C7A 128.5(8) . . ?
N3A C10A H10A 118.2 . . ?
N3A C10A C11A 123.5(7) . . ?
C11A C10A H10A 118.2 . . ?
C10A C11A C14A 120.6(7) . . ?
C12A C11A C10A 117.1(8) . . ?
C12A C11A C14A 122.3(8) . . ?
C11A C12A H12A 120.4 . . ?
C11A C12A C13A 119.2(7) . . ?
C13A C12A H12A 120.4 . . ?
C9A C13A C12A 120.4(8) . . ?
C9A C13A H13A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C15A C14A C11A 121.1(8) . . ?
C15A C14A C18A 116.2(8) . . ?
C18A C14A C11A 122.6(7) . . ?
N4A C15A C14A 122.7(8) . . ?
N4A C15A H15A 118.6 . . ?
C14A C15A H15A 118.6 . . ?
N4A C16A C17A 120.9(8) . . ?
N4A C16A C19A 110.7(7) . . ?
C17A C16A C19A 128.3(8) . . ?
C16A C17A H17A 120.3 . . ?
C18A C17A C16A 119.3(9) . . ?
C18A C17A H17A 120.3 . . ?
C14A C18A H18A 119.3 . . ?
C17A C18A C14A 121.5(7) . . ?
C17A C18A H18A 119.3 . . ?
N5A C19A N6A 111.7(7) . . ?
N5A C19A C16A 118.2(7) . . ?
N6A C19A C16A 130.1(8) . . ?
N5A C20A C21A 131.6(8) . . ?
N5A C20A C25A 109.2(7) . . ?
C21A C20A C25A 119.1(8) . . ?
C20A C21A H21A 120.5 . . ?
C22A C21A C20A 118.9(8) . . ?
C22A C21A H21A 120.5 . . ?
C21A C22A H22A 118.9 . . ?
C21A C22A C23A 122.3(9) . . ?
C23A C22A H22A 118.9 . . ?
C22A C23A H23A 119.4 . . ?
C24A C23A C22A 121.2(9) . . ?
C24A C23A H23A 119.4 . . ?
C23A C24A H24A 121.6 . . ?
C23A C24A C25A 116.9(9) . . ?
C25A C24A H24A 121.6 . . ?
N6A C25A C20A 104.0(8) . . ?
N6A C25A C24A 134.5(9) . . ?
C24A C25A C20A 121.5(8) . . ?
N6A C26A H26D 109.5 . . ?
N6A C26A H26E 109.5 . . ?
N6A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C1B N1B Fe1 137.1(6) . . ?
C7B N1B Fe1 113.8(5) . . ?
C7B N1B C1B 106.6(7) . . ?
C6B N2B C8B 126.3(7) . . ?
C7B N2B C6B 105.1(8) . . ?
C7B N2B C8B 128.6(8) . . ?
C9B N3B Fe1 114.7(5) . . ?
C10B N3B Fe1 126.2(5) . . ?
C10B N3B C9B 118.9(7) . . ?
C15B N4B Fe4 126.1(5) . . ?
C15B N4B C16B 117.4(6) . . ?
C16B N4B Fe4 116.5(4) . . ?
C19B N5B Fe4 114.7(4) . . ?
C19B N5B C20B 106.9(6) . . ?
C20B N5B Fe4 138.2(5) . . ?
C19B N6B C25B 106.5(6) . . ?
C19B N6B C26B 130.6(7) . . ?
C25B N6B C26B 122.6(6) . . ?
N1B C1B C2B 132.8(9) . . ?
C6B C1B N1B 108.8(7) . . ?
C6B C1B C2B 118.4(7) . . ?
C1B C2B H2B 120.8 . . ?
C3B C2B C1B 118.3(10) . . ?
C3B C2B H2B 120.8 . . ?
C2B C3B H3B 118.4 . . ?
C2B C3B C4B 123.3(10) . . ?
C4B C3B H3B 118.4 . . ?
C3B C4B H4B 120.4 . . ?
C3B C4B C5B 119.2(9) . . ?
C5B C4B H4B 120.4 . . ?
C4B C5B H5B 121.0 . . ?
C6B C5B C4B 118.0(10) . . ?
C6B C5B H5B 121.0 . . ?
C1B C6B N2B 106.6(7) . . ?
C5B C6B N2B 130.6(9) . . ?
C5B C6B C1B 122.6(9) . . ?
N1B C7B N2B 112.9(7) . . ?
N1B C7B C9B 118.6(7) . . ?
N2B C7B C9B 128.4(9) . . ?
N2B C8B H8BA 109.5 . . ?
N2B C8B H8BB 109.5 . . ?
N2B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N3B C9B C7B 109.6(7) . . ?
N3B C9B C13B 121.2(7) . . ?
C13B C9B C7B 129.2(7) . . ?
N3B C10B H10B 118.2 . . ?
N3B C10B C11B 123.5(7) . . ?
C11B C10B H10B 118.2 . . ?
C10B C11B C14B 121.5(7) . . ?
C12B C11B C10B 115.0(7) . . ?
C12B C11B C14B 123.5(7) . . ?
C11B C12B H12B 118.6 . . ?
C13B C12B C11B 122.7(8) . . ?
C13B C12B H12B 118.6 . . ?
C9B C13B H13B 120.9 . . ?
C12B C13B C9B 118.2(8) . . ?
C12B C13B H13B 120.9 . . ?
C15B C14B C11B 121.0(6) . . ?
C15B C14B C18B 118.6(6) . . ?
C18B C14B C11B 120.4(6) . . ?
N4B C15B H15B 118.4 . . ?
C14B C15B N4B 123.2(6) . . ?
C14B C15B H15B 118.4 . . ?
N4B C16B C19B 109.3(6) . . ?
C17B C16B N4B 121.8(6) . . ?
C17B C16B C19B 128.9(7) . . ?
C16B C17B H17B 119.7 . . ?
C16B C17B C18B 120.7(7) . . ?
C18B C17B H17B 119.7 . . ?
C14B C18B H18B 120.9 . . ?
C17B C18B C14B 118.2(7) . . ?
C17B C18B H18B 120.9 . . ?
N5B C19B N6B 112.8(6) . . ?
N5B C19B C16B 118.3(6) . . ?
N6B C19B C16B 128.6(7) . . ?
N5B C20B C25B 108.2(6) . . ?
C21B C20B N5B 131.2(7) . . ?
C21B C20B C25B 120.6(7) . . ?
C20B C21B H21B 121.1 . . ?
C20B C21B C22B 117.9(9) . . ?
C22B C21B H21B 121.1 . . ?
C21B C22B H22B 120.1 . . ?
C23B C22B C21B 119.8(10) . . ?
C23B C22B H22B 120.1 . . ?
C22B C23B H23B 118.7 . . ?
C22B C23B C24B 122.6(10) . . ?
C24B C23B H23B 118.7 . . ?
C23B C24B H24B 121.7 . . ?
C25B C24B C23B 116.6(10) . . ?
C25B C24B H24B 121.7 . . ?
N6B C25B C20B 105.6(6) . . ?
C24B C25B N6B 131.9(8) . . ?
C24B C25B C20B 122.3(8) . . ?
N6B C26B H26G 109.5 . . ?
N6B C26B H26H 109.5 . . ?
N6B C26B H26I 109.5 . . ?
H26G C26B H26H 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
C19C N1C Fe2 113.6(5) . . ?
C19C N1C C20C 105.7(6) . . ?
C20C N1C Fe2 139.1(5) . . ?
C19C N2C C25C 106.9(7) . . ?
C19C N2C C26C 129.0(7) . . ?
C25C N2C C26C 124.1(7) . . ?
C15C N3C Fe2 126.7(5) . . ?
C15C N3C C16C 118.3(7) . . ?
C16C N3C Fe2 115.0(5) . . ?
C9C N4C Fe3 116.5(5) . . ?
C10C N4C Fe3 125.8(5) . . ?
C10C N4C C9C 117.6(7) . . ?
C1C N5C Fe3 140.8(6) . . ?
C7C N5C Fe3 114.8(4) . . ?
C7C N5C C1C 104.4(6) . . ?
C6C N6C C8C 124.1(6) . . ?
C7C N6C C6C 105.7(7) . . ?
C7C N6C C8C 130.2(7) . . ?
N5C C1C C2C 130.4(8) . . ?
N5C C1C C6C 111.3(8) . . ?
C6C C1C C2C 118.3(7) . . ?
C1C C2C H2C 122.0 . . ?
C3C C2C C1C 116.0(9) . . ?
C3C C2C H2C 122.0 . . ?
C2C C3C H3C 118.2 . . ?
C4C C3C C2C 123.6(9) . . ?
C4C C3C H3C 118.2 . . ?
C3C C4C H4C 119.5 . . ?
C5C C4C C3C 120.9(8) . . ?
C5C C4C H4C 119.5 . . ?
C4C C5C H5C 121.3 . . ?
C6C C5C C4C 117.4(9) . . ?
C6C C5C H5C 121.3 . . ?
C1C C6C N6C 104.5(6) . . ?
C5C C6C N6C 131.7(9) . . ?
C5C C6C C1C 123.8(9) . . ?
N5C C7C N6C 114.1(6) . . ?
N5C C7C C9C 116.5(6) . . ?
N6C C7C C9C 129.1(8) . . ?
N6C C8C H8CA 109.5 . . ?
N6C C8C H8CB 109.5 . . ?
N6C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
N4C C9C C7C 110.2(7) . . ?
N4C C9C C13C 121.5(7) . . ?
C13C C9C C7C 128.4(7) . . ?
N4C C10C H10C 118.6 . . ?
N4C C10C C11C 122.8(7) . . ?
C11C C10C H10C 118.6 . . ?
C10C C11C C12C 118.1(7) . . ?
C10C C11C C14C 118.3(7) . . ?
C12C C11C C14C 123.4(7) . . ?
C11C C12C H12C 119.7 . . ?
C13C C12C C11C 120.6(8) . . ?
C13C C12C H12C 119.7 . . ?
C9C C13C H13C 120.5 . . ?
C12C C13C C9C 119.0(7) . . ?
C12C C13C H13C 120.5 . . ?
C15C C14C C11C 122.2(7) . . ?
C15C C14C C18C 117.0(8) . . ?
C18C C14C C11C 120.7(7) . . ?
N3C C15C C14C 123.7(8) . . ?
N3C C15C H15C 118.2 . . ?
C14C C15C H15C 118.2 . . ?
N3C C16C C17C 122.6(7) . . ?
N3C C16C C19C 111.5(7) . . ?
C17C C16C C19C 125.9(7) . . ?
C16C C17C H17C 121.8 . . ?
C18C C17C C16C 116.5(8) . . ?
C18C C17C H17C 121.8 . . ?
C14C C18C C17C 121.5(8) . . ?
C14C C18C H18C 119.2 . . ?
C17C C18C H18C 119.2 . . ?
N1C C19C N2C 113.5(7) . . ?
N1C C19C C16C 117.4(7) . . ?
N2C C19C C16C 129.1(7) . . ?
N1C C20C C21C 130.5(7) . . ?
N1C C20C C25C 108.2(6) . . ?
C21C C20C C25C 121.3(6) . . ?
C20C C21C H21C 122.1 . . ?
C20C C21C C22C 115.8(7) . . ?
C22C C21C H21C 122.1 . . ?
C21C C22C H22C 118.4 . . ?
C21C C22C C23C 123.3(8) . . ?
C23C C22C H22C 118.4 . . ?
C22C C23C H23C 120.3 . . ?
C24C C23C C22C 119.4(8) . . ?
C24C C23C H23C 120.3 . . ?
C23C C24C H24C 121.1 . . ?
C23C C24C C25C 117.9(8) . . ?
C25C C24C H24C 121.1 . . ?
N2C C25C C20C 105.7(7) . . ?
N2C C25C C24C 132.0(8) . . ?
C24C C25C C20C 122.3(8) . . ?
N2C C26C H26J 109.5 . . ?
N2C C26C H26K 109.5 . . ?
N2C C26C H26L 109.5 . . ?
H26J C26C H26K 109.5 . . ?
H26J C26C H26L 109.5 . . ?
H26K C26C H26L 109.5 . . ?
C1D N1D Fe2 137.1(5) . . ?
C1D N1D C7D 107.2(6) . . ?
C7D N1D Fe2 114.0(5) . . ?
C6D N2D C8D 124.5(7) . . ?
C7D N2D C6D 108.6(7) . . ?
C7D N2D C8D 126.9(7) . . ?
C9D N3D Fe2 116.2(5) . . ?
C10D N3D Fe2 127.1(5) . . ?
C10D N3D C9D 116.6(6) . . ?
C15D N4D Fe4 125.1(5) . . ?
C15D N4D C16D 119.1(7) . . ?
C16D N4D Fe4 115.6(5) . . ?
C19D N5D Fe4 114.2(5) . . ?
C19D N5D C20D 107.8(6) . . ?
C20D N5D Fe4 136.9(5) . . ?
C19D N6D C26D 125.5(7) . . ?
C25D N6D C19D 110.6(7) . . ?
C25D N6D C26D 123.7(7) . . ?
N1D C1D C2D 131.6(7) . . ?
N1D C1D C6D 109.0(7) . . ?
C6D C1D C2D 118.7(8) . . ?
C1D C2D H2D 121.0 . . ?
C3D C2D C1D 118.0(9) . . ?
C3D C2D H2D 121.0 . . ?
C2D C3D H3D 118.2 . . ?
C4D C3D C2D 123.7(9) . . ?
C4D C3D H3D 118.2 . . ?
C3D C4D H4D 120.1 . . ?
C3D C4D C5D 119.7(8) . . ?
C5D C4D H4D 120.1 . . ?
C4D C5D H5D 121.2 . . ?
C4D C5D C6D 117.6(9) . . ?
C6D C5D H5D 121.2 . . ?
N2D C6D C1D 105.4(7) . . ?
N2D C6D C5D 132.5(9) . . ?
C1D C6D C5D 122.1(9) . . ?
N1D C7D C9D 118.0(7) . . ?
N2D C7D N1D 109.8(7) . . ?
N2D C7D C9D 132.2(7) . . ?
N2D C8D H8DA 109.5 . . ?
N2D C8D H8DB 109.5 . . ?
N2D C8D H8DC 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
N3D C9D C7D 110.2(6) . . ?
C13D C9D N3D 120.4(7) . . ?
C13D C9D C7D 129.4(8) . . ?
N3D C10D H10D 117.8 . . ?
N3D C10D C11D 124.3(7) . . ?
C11D C10D H10D 117.8 . . ?
C10D C11D C14D 120.5(7) . . ?
C12D C11D C10D 118.3(8) . . ?
C12D C11D C14D 121.1(8) . . ?
C11D C12D H12D 120.0 . . ?
C11D C12D C13D 119.9(8) . . ?
C13D C12D H12D 120.0 . . ?
C9D C13D C12D 120.2(8) . . ?
C9D C13D H13D 119.9 . . ?
C12D C13D H13D 119.9 . . ?
C15D C14D C11D 121.6(6) . . ?
C15D C14D C18D 116.6(7) . . ?
C18D C14D C11D 121.7(7) . . ?
N4D C15D C14D 123.7(7) . . ?
N4D C15D H15D 118.1 . . ?
C14D C15D H15D 118.1 . . ?
N4D C16D C19D 111.4(7) . . ?
C17D C16D N4D 121.5(7) . . ?
C17D C16D C19D 127.1(7) . . ?
C16D C17D H17D 119.8 . . ?
C16D C17D C18D 120.4(8) . . ?
C18D C17D H17D 119.8 . . ?
C14D C18D H18D 120.9 . . ?
C17D C18D C14D 118.2(8) . . ?
C17D C18D H18D 120.9 . . ?
N5D C19D N6D 109.5(7) . . ?
N5D C19D C16D 118.3(6) . . ?
N6D C19D C16D 132.1(7) . . ?
N5D C20D C25D 107.7(7) . . ?
C21D C20D N5D 133.3(8) . . ?
C21D C20D C25D 119.0(7) . . ?
C20D C21D H21D 119.3 . . ?
C20D C21D C22D 121.5(9) . . ?
C22D C21D H21D 119.3 . . ?
C21D C22D H22D 120.5 . . ?
C21D C22D C23D 119.0(9) . . ?
C23D C22D H22D 120.5 . . ?
C22D C23D H23D 120.7 . . ?
C24D C23D C22D 118.7(9) . . ?
C24D C23D H23D 120.7 . . ?
C23D C24D H24D 119.7 . . ?
C25D C24D C23D 120.6(9) . . ?
C25D C24D H24D 119.7 . . ?
N6D C25D C20D 104.3(7) . . ?
N6D C25D C24D 134.5(9) . . ?
C24D C25D C20D 121.1(8) . . ?
N6D C26D H26M 109.5 . . ?
N6D C26D H26N 109.5 . . ?
N6D C26D H26O 109.5 . . ?
H26M C26D H26N 109.5 . . ?
H26M C26D H26O 109.5 . . ?
H26N C26D H26O 109.5 . . ?
C19E N1E Fe3 115.2(5) . . ?
C19E N1E C20E 104.4(6) . . ?
C20E N1E Fe3 140.1(5) . . ?
C19E N2E C25E 105.5(6) . . ?
C19E N2E C26E 127.9(7) . . ?
C25E N2E C26E 126.6(7) . . ?
C15E N3E Fe3 125.4(4) . . ?
C15E N3E C16E 117.6(6) . . ?
C16E N3E Fe3 116.9(4) . . ?
C9E N4E Fe4 117.2(4) . . ?
C10E N4E Fe4 124.6(5) . . ?
C10E N4E C9E 118.2(6) . . ?
C1E N5E Fe4 138.9(5) . . ?
C7E N5E Fe4 112.6(5) . . ?
C7E N5E C1E 108.5(6) . . ?
C6E N6E C8E 127.1(8) . . ?
C7E N6E C6E 106.7(8) . . ?
C7E N6E C8E 126.2(7) . . ?
N5E C1E C2E 132.3(8) . . ?
N5E C1E C6E 109.3(7) . . ?
C2E C1E C6E 118.4(8) . . ?
C1E C2E H2E 119.6 . . ?
C1E C2E C3E 120.8(9) . . ?
C3E C2E H2E 119.6 . . ?
C2E C3E H3E 121.3 . . ?
C2E C3E C4E 117.5(9) . . ?
C4E C3E H3E 121.3 . . ?
C3E C4E H4E 118.2 . . ?
C5E C4E C3E 123.5(10) . . ?
C5E C4E H4E 118.2 . . ?
C4E C5E H5E 121.7 . . ?
C6E C5E C4E 116.6(11) . . ?
C6E C5E H5E 121.7 . . ?
N6E C6E C1E 104.3(8) . . ?
C5E C6E N6E 132.6(10) . . ?
C5E C6E C1E 123.1(9) . . ?
N5E C7E N6E 111.1(6) . . ?
N5E C7E C9E 120.3(6) . . ?
N6E C7E C9E 128.3(7) . . ?
N6E C8E H8EA 109.5 . . ?
N6E C8E H8EB 109.5 . . ?
N6E C8E H8EC 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
N4E C9E C7E 108.4(6) . . ?
C13E C9E N4E 121.0(6) . . ?
C13E C9E C7E 130.6(7) . . ?
N4E C10E H10E 119.0 . . ?
N4E C10E C11E 122.0(6) . . ?
C11E C10E H10E 119.0 . . ?
C10E C11E C14E 118.4(6) . . ?
C12E C11E C10E 119.0(6) . . ?
C12E C11E C14E 122.5(6) . . ?
C11E C12E H12E 121.0 . . ?
C13E C12E C11E 118.1(6) . . ?
C13E C12E H12E 121.0 . . ?
C9E C13E H13E 119.2 . . ?
C12E C13E C9E 121.6(7) . . ?
C12E C13E H13E 119.2 . . ?
C15E C14E C11E 120.6(6) . . ?
C18E C14E C11E 123.3(7) . . ?
C18E C14E C15E 116.0(7) . . ?
N3E C15E C14E 124.1(6) . . ?
N3E C15E H15E 117.9 . . ?
C14E C15E H15E 117.9 . . ?
N3E C16E C17E 121.2(6) . . ?
N3E C16E C19E 110.9(6) . . ?
C17E C16E C19E 127.9(7) . . ?
C16E C17E H17E 120.5 . . ?
C18E C17E C16E 119.0(7) . . ?
C18E C17E H17E 120.5 . . ?
C14E C18E H18E 119.2 . . ?
C17E C18E C14E 121.6(7) . . ?
C17E C18E H18E 119.2 . . ?
N1E C19E N2E 113.2(6) . . ?
N1E C19E C16E 116.5(6) . . ?
N2E C19E C16E 130.2(7) . . ?
N1E C20E C21E 129.2(7) . . ?
C25E C20E N1E 110.7(7) . . ?
C25E C20E C21E 120.0(7) . . ?
C20E C21E H21E 122.3 . . ?
C22E C21E C20E 115.4(8) . . ?
C22E C21E H21E 122.3 . . ?
C21E C22E H22E 119.2 . . ?
C23E C22E C21E 121.6(9) . . ?
C23E C22E H22E 119.2 . . ?
C22E C23E H23E 117.8 . . ?
C24E C23E C22E 124.5(7) . . ?
C24E C23E H23E 117.8 . . ?
C23E C24E H24E 122.1 . . ?
C23E C24E C25E 115.9(8) . . ?
C25E C24E H24E 122.1 . . ?
N2E C25E C24E 131.2(8) . . ?
C20E C25E N2E 106.2(6) . . ?
C20E C25E C24E 122.6(8) . . ?
N2E C26E H26P 109.5 . . ?
N2E C26E H26Q 109.5 . . ?
N2E C26E H26R 109.5 . . ?
H26P C26E H26Q 109.5 . . ?
H26P C26E H26R 109.5 . . ?
H26Q C26E H26R 109.5 . . ?
O1 S1 O2 117.6(7) . . ?
O1 S1 C101 103.5(6) . . ?
O2 S1 C101 99.7(6) . . ?
O3 S1 O1 115.2(6) . . ?
O3 S1 O2 113.2(5) . . ?
O3 S1 C101 104.7(6) . . ?
F1 C101 S1 112.4(10) . . ?
F1 C101 F2 109.9(11) . . ?
F1 C101 F3 105.0(13) . . ?
F2 C101 S1 112.3(11) . . ?
F2 C101 F3 103.6(12) . . ?
F3 C101 S1 113.0(9) . . ?
O11 S11 C111 102.1(7) . . ?
O12 S11 O11 115.4(5) . . ?
O12 S11 C111 104.7(9) . . ?
O13 S11 O11 115.4(6) . . ?
O13 S11 O12 114.2(6) . . ?
O13 S11 C111 102.6(11) . . ?
F11 C111 S11 110.6(12) . . ?
F12 C111 S11 114.2(18) . . ?
F12 C111 F11 105.3(17) . . ?
F13 C111 S11 117.5(19) . . ?
F13 C111 F11 104(2) . . ?
F13 C111 F12 104.0(17) . . ?
O21 S21 O22 123.1(13) . . ?
O21 S21 O23 115.7(9) . . ?
O21 S21 C121 103.7(17) . . ?
O22 S21 O23 107.4(11) . . ?
O22 S21 C121 104.7(16) . . ?
C121 S21 O23 98.5(14) . . ?
S21 C121 F22 120(2) . . ?
F21 C121 S21 119(3) . . ?
F21 C121 F22 88(2) . . ?
F23 C121 S21 137(3) . . ?
F23 C121 F21 91(2) . . ?
F23 C121 F22 87(2) . . ?
O31 S31 C131 103.7(6) . . ?
O32 S31 O31 115.6(7) . . ?
O32 S31 O33 119.3(8) . . ?
O32 S31 C131 101.7(6) . . ?
O33 S31 O31 110.0(8) . . ?
O33 S31 C131 104.1(8) . . ?
F31 C131 S31 113.3(10) . . ?
F31 C131 F32 105.9(12) . . ?
F31 C131 F33 110.9(14) . . ?
F32 C131 S31 112.6(11) . . ?
F33 C131 S31 110.9(11) . . ?
F33 C131 F32 102.7(11) . . ?
O41 S41 O42 118.6(6) . . ?
O41 S41 O43 116.2(6) . . ?
O41 S41 C141 99.1(7) . . ?
O42 S41 C141 99.5(7) . . ?
O43 S41 O42 112.5(6) . . ?
O43 S41 C141 107.7(8) . . ?
F41 C141 S41 111.2(12) . . ?
F41 C141 F42 104.3(13) . . ?
F41 C141 F43 113.0(13) . . ?
F42 C141 S41 108.4(10) . . ?
F43 C141 S41 110.2(12) . . ?
F43 C141 F42 109.5(14) . . ?
O51 S51 C151 106.1(8) . . ?
O52 S51 O51 102.5(8) . . ?
O52 S51 O53 106.8(9) . . ?
O52 S51 C151 104.2(8) . . ?
O53 S51 O51 127.5(8) . . ?
O53 S51 C151 107.6(8) . . ?
F51 C151 S51 108.3(12) . . ?
F51 C151 F52 125.6(16) . . ?
F51 C151 F53 104.2(14) . . ?
F52 C151 S51 108.8(13) . . ?
F52 C151 F53 102.1(13) . . ?
F53 C151 S51 106.1(12) . . ?
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 1.977(6) . ?
Fe1 N3 1.976(6) . ?
Fe1 N1A 1.975(6) . ?
Fe1 N3A 2.028(6) . ?
Fe1 N1B 1.960(6) . ?
Fe1 N3B 1.987(7) . ?
Fe2 N4 1.995(6) . ?
Fe2 N5 1.981(7) . ?
Fe2 N1C 1.975(6) . ?
Fe2 N3C 1.995(7) . ?
Fe2 N1D 1.982(7) . ?
Fe2 N3D 1.971(6) . ?
Fe3 N4A 1.996(6) . ?
Fe3 N5A 1.973(6) . ?
Fe3 N4C 1.980(7) . ?
Fe3 N5C 1.960(6) . ?
Fe3 N1E 1.975(6) . ?
Fe3 N3E 1.978(6) . ?
Fe4 N4B 1.979(6) . ?
Fe4 N5B 1.958(6) . ?
Fe4 N4D 2.006(6) . ?
Fe4 N5D 1.985(6) . ?
Fe4 N4E 1.970(6) . ?
Fe4 N5E 1.980(6) . ?
N1 C1 1.375(9) . ?
N1 C7 1.328(9) . ?
N2 C6 1.352(9) . ?
N2 C7 1.388(9) . ?
N2 C8 1.457(9) . ?
N3 C9 1.380(9) . ?
N3 C10 1.335(8) . ?
N4 C15 1.364(9) . ?
N4 C16 1.393(10) . ?
N5 C19 1.345(10) . ?
N5 C25 1.375(9) . ?
N6 C19 1.344(11) . ?
N6 C20 1.408(11) . ?
N6 C26 1.435(13) . ?
C1 C2 1.415(10) . ?
C1 C6 1.407(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(10) . ?
C7 C9 1.433(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.395(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(11) . ?
C11 C12 1.362(12) . ?
C11 C14 1.481(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(11) . ?
C14 C18 1.379(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.346(11) . ?
C16 C19 1.449(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.438(12) . ?
C18 H18 0.9500 . ?
C20 C21 1.396(12) . ?
C20 C25 1.398(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.304(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.352(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.413(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1A C1A 1.377(10) . ?
N1A C7A 1.331(9) . ?
N2A C6A 1.386(11) . ?
N2A C7A 1.341(11) . ?
N2A C8A 1.495(11) . ?
N3A C9A 1.357(10) . ?
N3A C10A 1.333(10) . ?
N4A C15A 1.346(10) . ?
N4A C16A 1.349(11) . ?
N5A C19A 1.328(10) . ?
N5A C20A 1.386(10) . ?
N6A C19A 1.353(12) . ?
N6A C25A 1.365(13) . ?
N6A C26A 1.452(13) . ?
C1A C2A 1.398(11) . ?
C1A C6A 1.354(12) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.389(12) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.389(16) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.448(16) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.423(12) . ?
C7A C9A 1.444(12) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A C13A 1.377(11) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.398(11) . ?
C11A C12A 1.378(12) . ?
C11A C14A 1.464(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.413(15) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.393(10) . ?
C14A C18A 1.423(13) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.416(12) . ?
C16A C19A 1.448(12) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.315(14) . ?
C18A H18A 0.9500 . ?
C20A C21A 1.409(11) . ?
C20A C25A 1.431(13) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.306(13) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.447(15) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.357(14) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.400(14) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
N1B C1B 1.394(8) . ?
N1B C7B 1.282(11) . ?
N2B C6B 1.391(11) . ?
N2B C7B 1.388(9) . ?
N2B C8B 1.438(13) . ?
N3B C9B 1.379(10) . ?
N3B C10B 1.332(8) . ?
N4B C15B 1.363(9) . ?
N4B C16B 1.378(9) . ?
N5B C19B 1.310(10) . ?
N5B C20B 1.378(9) . ?
N6B C19B 1.356(9) . ?
N6B C25B 1.392(10) . ?
N6B C26B 1.461(10) . ?
C1B C2B 1.392(13) . ?
C1B C6B 1.380(14) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.370(11) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.356(17) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.390(16) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.378(11) . ?
C7B C9B 1.468(10) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B C13B 1.389(12) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.428(11) . ?
C11B C12B 1.386(12) . ?
C11B C14B 1.465(9) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.380(11) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.364(10) . ?
C14B C18B 1.415(9) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.357(10) . ?
C16B C19B 1.460(9) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.383(10) . ?
C18B H18B 0.9500 . ?
C20B C21B 1.373(12) . ?
C20B C25B 1.416(11) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.451(12) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.383(17) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.402(15) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.396(11) . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
N1C C19C 1.312(10) . ?
N1C C20C 1.378(9) . ?
N2C C19C 1.343(10) . ?
N2C C25C 1.370(10) . ?
N2C C26C 1.496(12) . ?
N3C C15C 1.341(10) . ?
N3C C16C 1.356(10) . ?
N4C C9C 1.373(9) . ?
N4C C10C 1.364(9) . ?
N5C C1C 1.364(8) . ?
N5C C7C 1.343(11) . ?
N6C C6C 1.417(11) . ?
N6C C7C 1.354(9) . ?
N6C C8C 1.438(11) . ?
C1C C2C 1.429(13) . ?
C1C C6C 1.410(12) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.381(10) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.370(15) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.376(15) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.350(11) . ?
C7C C9C 1.479(9) . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C C13C 1.382(11) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.381(11) . ?
C11C C12C 1.379(11) . ?
C11C C14C 1.463(11) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.377(11) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.376(11) . ?
C14C C18C 1.388(12) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.396(12) . ?
C16C C19C 1.471(10) . ?
C17C H17C 0.9500 . ?
C17C C18C 1.399(11) . ?
C18C H18C 0.9500 . ?
C20C C21C 1.383(10) . ?
C20C C25C 1.419(11) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.407(10) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.430(13) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.381(13) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.389(11) . ?
C26C H26J 0.9800 . ?
C26C H26K 0.9800 . ?
C26C H26L 0.9800 . ?
N1D C1D 1.343(10) . ?
N1D C7D 1.347(10) . ?
N2D C6D 1.366(11) . ?
N2D C7D 1.337(9) . ?
N2D C8D 1.469(10) . ?
N3D C9D 1.419(10) . ?
N3D C10D 1.366(9) . ?
N4D C15D 1.315(10) . ?
N4D C16D 1.360(9) . ?
N5D C19D 1.315(10) . ?
N5D C20D 1.375(10) . ?
N6D C19D 1.350(10) . ?
N6D C25D 1.341(12) . ?
N6D C26D 1.539(12) . ?
C1D C2D 1.405(12) . ?
C1D C6D 1.395(12) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.370(13) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.371(14) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.388(14) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.406(13) . ?
C7D C9D 1.418(10) . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C9D C13D 1.368(12) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.373(10) . ?
C11D C12D 1.372(12) . ?
C11D C14D 1.467(11) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.407(12) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.408(11) . ?
C14D C18D 1.429(10) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.364(13) . ?
C16D C19D 1.447(11) . ?
C17D H17D 0.9500 . ?
C17D C18D 1.392(13) . ?
C18D H18D 0.9500 . ?
C20D C21D 1.374(12) . ?
C20D C25D 1.425(12) . ?
C21D H21D 0.9500 . ?
C21D C22D 1.386(12) . ?
C22D H22D 0.9500 . ?
C22D C23D 1.473(16) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.377(15) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.384(12) . ?
C26D H26M 0.9800 . ?
C26D H26N 0.9800 . ?
C26D H26O 0.9800 . ?
N1E C19E 1.319(9) . ?
N1E C20E 1.369(9) . ?
N2E C19E 1.370(9) . ?
N2E C25E 1.374(10) . ?
N2E C26E 1.455(10) . ?
N3E C15E 1.361(8) . ?
N3E C16E 1.358(9) . ?
N4E C9E 1.369(9) . ?
N4E C10E 1.329(9) . ?
N5E C1E 1.328(10) . ?
N5E C7E 1.306(10) . ?
N6E C6E 1.398(11) . ?
N6E C7E 1.357(10) . ?
N6E C8E 1.481(12) . ?
C1E C2E 1.387(11) . ?
C1E C6E 1.410(13) . ?
C2E H2E 0.9500 . ?
C2E C3E 1.390(13) . ?
C3E H3E 0.9500 . ?
C3E C4E 1.393(16) . ?
C4E H4E 0.9500 . ?
C4E C5E 1.394(15) . ?
C5E H5E 0.9500 . ?
C5E C6E 1.348(14) . ?
C7E C9E 1.474(9) . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 0.9800 . ?
C9E C13E 1.374(10) . ?
C10E H10E 0.9500 . ?
C10E C11E 1.422(9) . ?
C11E C12E 1.370(10) . ?
C11E C14E 1.455(10) . ?
C12E H12E 0.9500 . ?
C12E C13E 1.364(10) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.400(10) . ?
C14E C18E 1.374(11) . ?
C15E H15E 0.9500 . ?
C16E C17E 1.395(11) . ?
C16E C19E 1.462(9) . ?
C17E H17E 0.9500 . ?
C17E C18E 1.380(11) . ?
C18E H18E 0.9500 . ?
C20E C21E 1.457(11) . ?
C20E C25E 1.377(11) . ?
C21E H21E 0.9500 . ?
C21E C22E 1.411(11) . ?
C22E H22E 0.9500 . ?
C22E C23E 1.369(14) . ?
C23E H23E 0.9500 . ?
C23E C24E 1.350(13) . ?
C24E H24E 0.9500 . ?
C24E C25E 1.424(10) . ?
C26E H26P 0.9800 . ?
C26E H26Q 0.9800 . ?
C26E H26R 0.9800 . ?
S1 O1 1.429(11) . ?
S1 O2 1.440(10) . ?
S1 O3 1.429(7) . ?
S1 C101 1.776(14) . ?
C101 F1 1.291(15) . ?
C101 F2 1.305(15) . ?
C101 F3 1.353(15) . ?
S11 O11 1.445(7) . ?
S11 O12 1.440(7) . ?
S11 O13 1.419(10) . ?
S11 C111 1.71(2) . ?
C111 F11 1.454(19) . ?
C111 F12 1.334(19) . ?
C111 F13 1.31(3) . ?
S21 O21 1.393(14) . ?
S21 O22 1.425(16) . ?
S21 O23 1.590(16) . ?
S21 C121 1.53(3) . ?
C121 F21 1.41(3) . ?
C121 F22 1.52(3) . ?
C121 F23 1.27(3) . ?
S31 O31 1.483(11) . ?
S31 O32 1.375(11) . ?
S31 O33 1.406(15) . ?
S31 C131 1.805(18) . ?
C131 F31 1.328(17) . ?
C131 F32 1.378(14) . ?
C131 F33 1.358(16) . ?
S41 O41 1.400(9) . ?
S41 O42 1.445(10) . ?
S41 O43 1.412(10) . ?
S41 C141 1.791(16) . ?
C141 F41 1.319(17) . ?
C141 F42 1.363(18) . ?
C141 F43 1.332(19) . ?
S51 O51 1.522(13) . ?
S51 O52 1.411(14) . ?
S51 O53 1.493(13) . ?
S51 C151 1.77(2) . ?
C151 F51 1.31(2) . ?
C151 F52 1.317(19) . ?
C151 F53 1.365(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 13.5(13) . . . . ?
Fe1 N1 C1 C6 -161.9(6) . . . . ?
Fe1 N1 C7 N2 167.1(5) . . . . ?
Fe1 N1 C7 C9 -13.7(8) . . . . ?
Fe1 N3 C9 C7 3.9(8) . . . . ?
Fe1 N3 C9 C13 -178.4(6) . . . . ?
Fe1 N3 C10 C11 -179.8(6) . . . . ?
Fe1 N1A C1A C2A 15.8(13) . . . . ?
Fe1 N1A C1A C6A -170.4(6) . . . . ?
Fe1 N1A C7A N2A 170.4(5) . . . . ?
Fe1 N1A C7A C9A -11.2(9) . . . . ?
Fe1 N3A C9A C7A 0.1(9) . . . . ?
Fe1 N3A C9A C13A 178.0(7) . . . . ?
Fe1 N3A C10A C11A -173.8(6) . . . . ?
Fe1 N1B C1B C2B 19.7(13) . . . . ?
Fe1 N1B C1B C6B -159.9(6) . . . . ?
Fe1 N1B C7B N2B 166.5(5) . . . . ?
Fe1 N1B C7B C9B -16.2(9) . . . . ?
Fe1 N3B C9B C7B 7.5(7) . . . . ?
Fe1 N3B C9B C13B -170.3(7) . . . . ?
Fe1 N3B C10B C11B 172.7(5) . . . . ?
Fe2 N4 C15 C14 -178.0(6) . . . . ?
Fe2 N4 C16 C17 -177.6(8) . . . . ?
Fe2 N4 C16 C19 4.6(9) . . . . ?
Fe2 N5 C19 N6 175.0(6) . . . . ?
Fe2 N5 C19 C16 -5.7(10) . . . . ?
Fe2 N5 C25 C20 -173.0(7) . . . . ?
Fe2 N5 C25 C24 6.7(15) . . . . ?
Fe2 N1C C19C N2C 168.6(6) . . . . ?
Fe2 N1C C19C C16C -13.0(9) . . . . ?
Fe2 N1C C20C C21C 15.7(14) . . . . ?
Fe2 N1C C20C C25C -163.8(6) . . . . ?
Fe2 N3C C15C C14C -179.8(6) . . . . ?
Fe2 N3C C16C C17C -174.9(7) . . . . ?
Fe2 N3C C16C C19C 3.6(8) . . . . ?
Fe2 N1D C1D C2D 25.0(13) . . . . ?
Fe2 N1D C1D C6D -164.2(5) . . . . ?
Fe2 N1D C7D N2D 168.0(5) . . . . ?
Fe2 N1D C7D C9D -12.3(8) . . . . ?
Fe2 N3D C9D C7D 3.2(8) . . . . ?
Fe2 N3D C9D C13D -178.1(7) . . . . ?
Fe2 N3D C10D C11D -178.3(5) . . . . ?
Fe3 N4A C15A C14A 175.2(6) . . . . ?
Fe3 N4A C16A C17A -172.0(7) . . . . ?
Fe3 N4A C16A C19A 4.4(8) . . . . ?
Fe3 N5A C19A N6A 172.6(6) . . . . ?
Fe3 N5A C19A C16A -7.8(9) . . . . ?
Fe3 N5A C20A C21A 10.4(15) . . . . ?
Fe3 N5A C20A C25A -166.7(6) . . . . ?
Fe3 N4C C9C C7C 8.5(7) . . . . ?
Fe3 N4C C9C C13C -170.7(6) . . . . ?
Fe3 N4C C10C C11C 174.7(5) . . . . ?
Fe3 N5C C1C C2C 3.4(14) . . . . ?
Fe3 N5C C1C C6C -176.3(6) . . . . ?
Fe3 N5C C7C N6C 178.1(5) . . . . ?
Fe3 N5C C7C C9C -7.3(8) . . . . ?
Fe3 N1E C19E N2E 173.8(5) . . . . ?
Fe3 N1E C19E C16E -8.7(9) . . . . ?
Fe3 N1E C20E C21E 4.5(14) . . . . ?
Fe3 N1E C20E C25E -171.5(7) . . . . ?
Fe3 N3E C15E C14E -178.7(6) . . . . ?
Fe3 N3E C16E C17E -175.9(6) . . . . ?
Fe3 N3E C16E C19E 2.1(8) . . . . ?
Fe4 N4B C15B C14B 178.9(5) . . . . ?
Fe4 N4B C16B C17B -176.6(5) . . . . ?
Fe4 N4B C16B C19B 3.2(7) . . . . ?
Fe4 N5B C19B N6B 177.4(5) . . . . ?
Fe4 N5B C19B C16B -8.5(9) . . . . ?
Fe4 N5B C20B C21B 4.2(15) . . . . ?
Fe4 N5B C20B C25B -174.9(6) . . . . ?
Fe4 N4D C15D C14D -179.6(6) . . . . ?
Fe4 N4D C16D C17D -176.1(7) . . . . ?
Fe4 N4D C16D C19D 2.2(8) . . . . ?
Fe4 N5D C19D N6D 169.8(5) . . . . ?
Fe4 N5D C19D C16D -6.9(9) . . . . ?
Fe4 N5D C20D C21D 13.6(13) . . . . ?
Fe4 N5D C20D C25D -168.1(6) . . . . ?
Fe4 N4E C9E C7E 2.3(8) . . . . ?
Fe4 N4E C9E C13E -179.1(6) . . . . ?
Fe4 N4E C10E C11E -178.2(5) . . . . ?
Fe4 N5E C1E C2E 2.9(16) . . . . ?
Fe4 N5E C1E C6E -178.8(7) . . . . ?
Fe4 N5E C7E N6E -179.2(7) . . . . ?
Fe4 N5E C7E C9E -4.5(10) . . . . ?
N1 C1 C2 C3 -177.8(8) . . . . ?
N1 C1 C6 N2 -1.1(8) . . . . ?
N1 C1 C6 C5 178.5(7) . . . . ?
N1 C7 C9 N3 6.5(10) . . . . ?
N1 C7 C9 C13 -170.9(8) . . . . ?
N2 C7 C9 N3 -174.5(7) . . . . ?
N2 C7 C9 C13 8.1(14) . . . . ?
N3 C9 C13 C12 -0.5(13) . . . . ?
N3 C10 C11 C12 -3.3(13) . . . . ?
N3 C10 C11 C14 176.5(8) . . . . ?
N4 C16 C17 C18 -2.0(15) . . . . ?
N4 C16 C19 N5 0.8(11) . . . . ?
N4 C16 C19 N6 179.9(8) . . . . ?
N6 C20 C21 C22 -176.8(10) . . . . ?
N6 C20 C25 N5 -0.8(9) . . . . ?
N6 C20 C25 C24 179.5(8) . . . . ?
C1 N1 C7 N2 -0.6(8) . . . . ?
C1 N1 C7 C9 178.7(6) . . . . ?
C1 C2 C3 C4 1.3(13) . . . . ?
C2 C1 C6 N2 -177.1(7) . . . . ?
C2 C1 C6 C5 2.5(11) . . . . ?
C2 C3 C4 C5 0.9(13) . . . . ?
C3 C4 C5 C6 -1.3(13) . . . . ?
C4 C5 C6 N2 179(100) . . . . ?
C4 C5 C6 C1 -0.4(11) . . . . ?
C6 N2 C7 N1 -0.1(8) . . . . ?
C6 N2 C7 C9 -179(100) . . . . ?
C6 C1 C2 C3 -2.9(11) . . . . ?
C7 N1 C1 C2 176.4(8) . . . . ?
C7 N1 C1 C6 1.0(8) . . . . ?
C7 N2 C6 C1 0.7(8) . . . . ?
C7 N2 C6 C5 -179(100) . . . . ?
C7 C9 C13 C12 176.7(9) . . . . ?
C8 N2 C6 C1 177.4(7) . . . . ?
C8 N2 C6 C5 -2.2(13) . . . . ?
C8 N2 C7 N1 -176.7(7) . . . . ?
C8 N2 C7 C9 4.2(13) . . . . ?
C9 N3 C10 C11 1.3(12) . . . . ?
C10 N3 C9 C7 -177.0(7) . . . . ?
C10 N3 C9 C13 0.7(11) . . . . ?
C10 C11 C12 C13 3.3(14) . . . . ?
C10 C11 C14 C15 124.4(9) . . . . ?
C10 C11 C14 C18 -50.1(13) . . . . ?
C11 C12 C13 C9 -1.5(15) . . . . ?
C11 C14 C15 N4 179.2(8) . . . . ?
C11 C14 C18 C17 -176.4(9) . . . . ?
C12 C11 C14 C15 -55.9(13) . . . . ?
C12 C11 C14 C18 129.6(11) . . . . ?
C14 C11 C12 C13 -176.5(9) . . . . ?
C15 N4 C16 C17 5.0(13) . . . . ?
C15 N4 C16 C19 -172.8(7) . . . . ?
C15 C14 C18 C17 9.1(15) . . . . ?
C16 N4 C15 C14 -0.8(12) . . . . ?
C16 C17 C18 C14 -5.1(16) . . . . ?
C17 C16 C19 N5 -176.8(9) . . . . ?
C17 C16 C19 N6 2.2(16) . . . . ?
C18 C14 C15 N4 -6.3(14) . . . . ?
C19 N5 C25 C20 0.8(9) . . . . ?
C19 N5 C25 C24 -179(100) . . . . ?
C19 N6 C20 C21 175.9(11) . . . . ?
C19 N6 C20 C25 0.4(10) . . . . ?
C19 C16 C17 C18 175.3(9) . . . . ?
C20 N6 C19 N5 0.1(10) . . . . ?
C20 N6 C19 C16 -179.0(8) . . . . ?
C20 C21 C22 C23 1.6(16) . . . . ?
C21 C20 C25 N5 -176.9(9) . . . . ?
C21 C20 C25 C24 3.3(13) . . . . ?
C21 C22 C23 C24 -3.2(16) . . . . ?
C22 C23 C24 C25 4.5(15) . . . . ?
C23 C24 C25 N5 175.8(9) . . . . ?
C23 C24 C25 C20 -4.5(12) . . . . ?
C25 N5 C19 N6 -0.6(10) . . . . ?
C25 N5 C19 C16 178.6(7) . . . . ?
C25 C20 C21 C22 -1.9(16) . . . . ?
C26 N6 C19 N5 176.9(11) . . . . ?
C26 N6 C19 C16 -2.3(18) . . . . ?
C26 N6 C20 C21 -1.1(18) . . . . ?
C26 N6 C20 C25 -176.6(11) . . . . ?
N1A C1A C2A C3A 175.3(8) . . . . ?
N1A C1A C6A N2A 4.6(9) . . . . ?
N1A C1A C6A C5A -179.4(8) . . . . ?
N1A C7A C9A N3A 7.2(11) . . . . ?
N1A C7A C9A C13A -170.4(9) . . . . ?
N2A C7A C9A N3A -174.6(8) . . . . ?
N2A C7A C9A C13A 7.7(16) . . . . ?
N3A C9A C13A C12A -5.5(15) . . . . ?
N3A C10A C11A C12A -1.5(12) . . . . ?
N3A C10A C11A C14A 177.3(7) . . . . ?
N4A C16A C17A C18A -5.6(14) . . . . ?
N4A C16A C19A N5A 2.3(10) . . . . ?
N4A C16A C19A N6A -178.2(8) . . . . ?
N5A C20A C21A C22A -179.3(9) . . . . ?
N5A C20A C25A N6A 0.4(10) . . . . ?
N5A C20A C25A C24A 179.1(8) . . . . ?
C1A N1A C7A N2A -1.3(9) . . . . ?
C1A N1A C7A C9A 177.2(7) . . . . ?
C1A C2A C3A C4A -2.0(14) . . . . ?
C2A C1A C6A N2A 179.0(7) . . . . ?
C2A C1A C6A C5A -5.0(14) . . . . ?
C2A C3A C4A C5A 4.7(18) . . . . ?
C3A C4A C5A C6A -6.6(17) . . . . ?
C4A C5A C6A N2A -178.1(9) . . . . ?
C4A C5A C6A C1A 6.7(14) . . . . ?
C6A N2A C7A N1A 4.0(9) . . . . ?
C6A N2A C7A C9A -174.2(8) . . . . ?
C6A C1A C2A C3A 2.2(13) . . . . ?
C7A N1A C1A C2A -175.9(8) . . . . ?
C7A N1A C1A C6A -2.2(8) . . . . ?
C7A N2A C6A C1A -5.2(9) . . . . ?
C7A N2A C6A C5A 178.9(9) . . . . ?
C7A C9A C13A C12A 171.9(9) . . . . ?
C8A N2A C6A C1A 173.2(9) . . . . ?
C8A N2A C6A C5A -2.7(15) . . . . ?
C8A N2A C7A N1A -174.4(9) . . . . ?
C8A N2A C7A C9A 7.4(15) . . . . ?
C9A N3A C10A C11A -0.3(11) . . . . ?
C10A N3A C9A C7A -174.0(7) . . . . ?
C10A N3A C9A C13A 3.8(12) . . . . ?
C10A C11A C12A C13A -0.2(14) . . . . ?
C10A C11A C14A C15A 135.1(8) . . . . ?
C10A C11A C14A C18A -48.4(12) . . . . ?
C11A C12A C13A C9A 3.7(16) . . . . ?
C11A C14A C15A N4A 176.1(7) . . . . ?
C11A C14A C18A C17A -172.7(9) . . . . ?
C12A C11A C14A C15A -46.1(13) . . . . ?
C12A C11A C14A C18A 130.3(10) . . . . ?
C14A C11A C12A C13A -179.0(9) . . . . ?
C15A N4A C16A C17A 8.9(11) . . . . ?
C15A N4A C16A C19A -174.7(7) . . . . ?
C15A C14A C18A C17A 3.9(14) . . . . ?
C16A N4A C15A C14A -5.8(11) . . . . ?
C16A C17A C18A C14A -0.9(15) . . . . ?
C17A C16A C19A N5A 178.4(9) . . . . ?
C17A C16A C19A N6A -2.1(15) . . . . ?
C18A C14A C15A N4A -0.5(12) . . . . ?
C19A N5A C20A C21A 174.5(9) . . . . ?
C19A N5A C20A C25A -2.6(9) . . . . ?
C19A N6A C25A C20A 1.9(10) . . . . ?
C19A N6A C25A C24A -176.5(10) . . . . ?
C19A C16A C17A C18A 178.6(9) . . . . ?
C20A N5A C19A N6A 3.8(9) . . . . ?
C20A N5A C19A C16A -176.5(7) . . . . ?
C20A C21A C22A C23A 3.2(14) . . . . ?
C21A C20A C25A N6A -177.1(8) . . . . ?
C21A C20A C25A C24A 1.6(13) . . . . ?
C21A C22A C23A C24A -3.1(17) . . . . ?
C22A C23A C24A C25A 2.0(15) . . . . ?
C23A C24A C25A N6A 176.8(11) . . . . ?
C23A C24A C25A C20A -1.4(14) . . . . ?
C25A N6A C19A N5A -3.7(10) . . . . ?
C25A N6A C19A C16A 176.7(9) . . . . ?
C25A C20A C21A C22A -2.4(13) . . . . ?
C26A N6A C19A N5A 176.2(10) . . . . ?
C26A N6A C19A C16A -3.4(17) . . . . ?
C26A N6A C25A C20A -178.1(10) . . . . ?
C26A N6A C25A C24A 3.6(17) . . . . ?
N1B C1B C2B C3B 178.2(8) . . . . ?
N1B C1B C6B N2B -1.3(9) . . . . ?
N1B C1B C6B C5B -176.9(9) . . . . ?
N1B C7B C9B N3B 5.7(10) . . . . ?
N1B C7B C9B C13B -176.7(9) . . . . ?
N2B C7B C9B N3B -177.5(8) . . . . ?
N2B C7B C9B C13B 0.1(14) . . . . ?
N3B C9B C13B C12B -1.9(14) . . . . ?
N3B C10B C11B C12B -3.6(11) . . . . ?
N3B C10B C11B C14B 178.2(7) . . . . ?
N4B C16B C17B C18B -3.2(11) . . . . ?
N4B C16B C19B N5B 3.5(9) . . . . ?
N4B C16B C19B N6B 176.5(7) . . . . ?
N5B C20B C21B C22B 177.4(10) . . . . ?
N5B C20B C25B N6B -1.4(9) . . . . ?
N5B C20B C25B C24B -177.0(9) . . . . ?
C1B N1B C7B N2B 1.3(9) . . . . ?
C1B N1B C7B C9B 178.6(7) . . . . ?
C1B C2B C3B C4B 2.4(14) . . . . ?
C2B C1B C6B N2B 179.1(7) . . . . ?
C2B C1B C6B C5B 3.4(14) . . . . ?
C2B C3B C4B C5B -3.6(15) . . . . ?
C3B C4B C5B C6B 4.5(15) . . . . ?
C4B C5B C6B N2B -179.0(10) . . . . ?
C4B C5B C6B C1B -4.6(15) . . . . ?
C6B N2B C7B N1B -2.1(10) . . . . ?
C6B N2B C7B C9B -179.1(8) . . . . ?
C6B C1B C2B C3B -2.2(12) . . . . ?
C7B N1B C1B C2B 179.6(9) . . . . ?
C7B N1B C1B C6B 0.0(9) . . . . ?
C7B N2B C6B C1B 2.0(9) . . . . ?
C7B N2B C6B C5B 177.1(10) . . . . ?
C7B C9B C13B C12B -179.2(9) . . . . ?
C8B N2B C6B C1B 179.3(9) . . . . ?
C8B N2B C6B C5B -5.6(17) . . . . ?
C8B N2B C7B N1B -179.3(9) . . . . ?
C8B N2B C7B C9B 3.7(15) . . . . ?
C9B N3B C10B C11B -2.5(11) . . . . ?
C10B N3B C9B C7B -176.8(6) . . . . ?
C10B N3B C9B C13B 5.4(11) . . . . ?
C10B C11B C12B C13B 7.3(14) . . . . ?
C10B C11B C14B C15B 141.0(7) . . . . ?
C10B C11B C14B C18B -41.6(11) . . . . ?
C11B C12B C13B C9B -4.8(16) . . . . ?
C11B C14B C15B N4B 176.4(7) . . . . ?
C11B C14B C18B C17B -174.6(7) . . . . ?
C12B C11B C14B C15B -36.9(12) . . . . ?
C12B C11B C14B C18B 140.4(9) . . . . ?
C14B C11B C12B C13B -174.6(9) . . . . ?
C15B N4B C16B C17B 4.9(10) . . . . ?
C15B N4B C16B C19B -175.3(6) . . . . ?
C15B C14B C18B C17B 2.8(11) . . . . ?
C16B N4B C15B C14B -2.7(10) . . . . ?
C16B C17B C18B C14B -0.8(11) . . . . ?
C17B C16B C19B N5B -176.7(7) . . . . ?
C17B C16B C19B N6B -3.8(13) . . . . ?
C18B C14B C15B N4B -1.0(11) . . . . ?
C19B N5B C20B C21B 179.5(10) . . . . ?
C19B N5B C20B C25B 0.4(9) . . . . ?
C19B N6B C25B C20B 1.9(8) . . . . ?
C19B N6B C25B C24B 176.9(10) . . . . ?
C19B C16B C17B C18B 177.1(7) . . . . ?
C20B N5B C19B N6B 0.8(9) . . . . ?
C20B N5B C19B C16B 174.9(7) . . . . ?
C20B C21B C22B C23B 3.2(18) . . . . ?
C21B C20B C25B N6B 179.3(8) . . . . ?
C21B C20B C25B C24B 3.8(14) . . . . ?
C21B C22B C23B C24B -3(2) . . . . ?
C22B C23B C24B C25B 3(2) . . . . ?
C23B C24B C25B N6B -177.4(10) . . . . ?
C23B C24B C25B C20B -3.1(16) . . . . ?
C25B N6B C19B N5B -1.7(9) . . . . ?
C25B N6B C19B C16B -175.0(7) . . . . ?
C25B C20B C21B C22B -3.7(15) . . . . ?
C26B N6B C19B N5B -175.5(8) . . . . ?
C26B N6B C19B C16B 11.2(14) . . . . ?
C26B N6B C25B C20B 176.2(7) . . . . ?
C26B N6B C25B C24B -8.8(14) . . . . ?
N1C C20C C21C C22C -179.1(8) . . . . ?
N1C C20C C25C N2C -0.4(9) . . . . ?
N1C C20C C25C C24C -179.2(8) . . . . ?
N3C C16C C17C C18C -5.2(13) . . . . ?
N3C C16C C19C N1C 6.3(10) . . . . ?
N3C C16C C19C N2C -175.6(8) . . . . ?
N4C C9C C13C C12C -7.2(11) . . . . ?
N4C C10C C11C C12C -1.3(10) . . . . ?
N4C C10C C11C C14C 173.0(6) . . . . ?
N5C C1C C2C C3C 178.4(8) . . . . ?
N5C C1C C6C N6C -1.0(8) . . . . ?
N5C C1C C6C C5C 179.5(8) . . . . ?
N5C C7C C9C N4C -0.8(9) . . . . ?
N5C C7C C9C C13C 178.4(7) . . . . ?
N6C C7C C9C N4C 172.9(7) . . . . ?
N6C C7C C9C C13C -7.9(12) . . . . ?
C1C N5C C7C N6C 0.3(8) . . . . ?
C1C N5C C7C C9C 175.0(6) . . . . ?
C1C C2C C3C C4C 3.6(14) . . . . ?
C2C C1C C6C N6C 179.2(7) . . . . ?
C2C C1C C6C C5C -0.3(12) . . . . ?
C2C C3C C4C C5C -3.1(16) . . . . ?
C3C C4C C5C C6C 0.7(15) . . . . ?
C4C C5C C6C N6C -178.4(9) . . . . ?
C4C C5C C6C C1C 0.9(14) . . . . ?
C6C N6C C7C N5C -1.0(8) . . . . ?
C6C N6C C7C C9C -174.8(7) . . . . ?
C6C C1C C2C C3C -1.9(11) . . . . ?
C7C N5C C1C C2C -179.8(8) . . . . ?
C7C N5C C1C C6C 0.5(8) . . . . ?
C7C N6C C6C C1C 1.1(8) . . . . ?
C7C N6C C6C C5C -179.4(9) . . . . ?
C7C C9C C13C C12C 173.7(7) . . . . ?
C8C N6C C6C C1C -177.6(7) . . . . ?
C8C N6C C6C C5C 1.9(13) . . . . ?
C8C N6C C7C N5C 177.7(7) . . . . ?
C8C N6C C7C C9C 3.9(13) . . . . ?
C9C N4C C10C C11C -2.2(10) . . . . ?
C10C N4C C9C C7C -174.3(6) . . . . ?
C10C N4C C9C C13C 6.5(10) . . . . ?
C10C C11C C12C C13C 0.5(11) . . . . ?
C10C C11C C14C C15C 137.1(8) . . . . ?
C10C C11C C14C C18C -40.4(11) . . . . ?
C11C C12C C13C C9C 3.6(11) . . . . ?
C11C C14C C15C N3C 177.7(7) . . . . ?
C11C C14C C18C C17C -177.4(8) . . . . ?
C12C C11C C14C C15C -49.0(11) . . . . ?
C12C C11C C14C C18C 133.5(9) . . . . ?
C14C C11C C12C C13C -173.4(7) . . . . ?
C15C N3C C16C C17C 5.6(12) . . . . ?
C15C N3C C16C C19C -175.9(7) . . . . ?
C15C C14C C18C C17C 5.0(13) . . . . ?
C16C N3C C15C C14C -0.4(11) . . . . ?
C16C C17C C18C C14C -0.3(14) . . . . ?
C17C C16C C19C N1C -175.3(8) . . . . ?
C17C C16C C19C N2C 2.8(15) . . . . ?
C18C C14C C15C N3C -4.8(12) . . . . ?
C19C N1C C20C C21C -180.0(8) . . . . ?
C19C N1C C20C C25C 0.4(8) . . . . ?
C19C N2C C25C C20C 0.3(9) . . . . ?
C19C N2C C25C C24C 178.9(10) . . . . ?
C19C C16C C17C C18C 176.5(8) . . . . ?
C20C N1C C19C N2C -0.3(9) . . . . ?
C20C N1C C19C C16C 178.1(7) . . . . ?
C20C C21C C22C C23C -0.6(14) . . . . ?
C21C C20C C25C N2C 179.9(8) . . . . ?
C21C C20C C25C C24C 1.2(13) . . . . ?
C21C C22C C23C C24C -0.9(16) . . . . ?
C22C C23C C24C C25C 2.5(15) . . . . ?
C23C C24C C25C N2C 178.9(10) . . . . ?
C23C C24C C25C C20C -2.7(15) . . . . ?
C25C N2C C19C N1C 0.0(10) . . . . ?
C25C N2C C19C C16C -178.2(8) . . . . ?
C25C C20C C21C C22C 0.5(12) . . . . ?
C26C N2C C19C N1C -176.6(9) . . . . ?
C26C N2C C19C C16C 5.2(16) . . . . ?
C26C N2C C25C C20C 177.1(9) . . . . ?
C26C N2C C25C C24C -4.4(17) . . . . ?
N1D C1D C2D C3D 174.1(8) . . . . ?
N1D C1D C6D N2D 1.4(8) . . . . ?
N1D C1D C6D C5D -177.4(7) . . . . ?
N1D C7D C9D N3D 6.0(10) . . . . ?
N1D C7D C9D C13D -172.6(9) . . . . ?
N2D C7D C9D N3D -174.4(8) . . . . ?
N2D C7D C9D C13D 7.0(15) . . . . ?
N3D C9D C13D C12D -5.9(13) . . . . ?
N3D C10D C11D C12D -0.7(11) . . . . ?
N3D C10D C11D C14D 176.4(6) . . . . ?
N4D C16D C17D C18D -7.5(15) . . . . ?
N4D C16D C19D N5D 3.1(10) . . . . ?
N4D C16D C19D N6D -172.7(8) . . . . ?
N5D C20D C21D C22D 179.1(9) . . . . ?
N5D C20D C25D N6D 2.7(9) . . . . ?
N5D C20D C25D C24D 179.3(8) . . . . ?
C1D N1D C7D N2D 0.6(8) . . . . ?
C1D N1D C7D C9D -179.7(7) . . . . ?
C1D C2D C3D C4D -2.3(14) . . . . ?
C2D C1D C6D N2D 173.5(7) . . . . ?
C2D C1D C6D C5D -5.3(12) . . . . ?
C2D C3D C4D C5D 1.3(16) . . . . ?
C3D C4D C5D C6D -2.2(15) . . . . ?
C4D C5D C6D N2D -174.2(9) . . . . ?
C4D C5D C6D C1D 4.3(13) . . . . ?
C6D N2D C7D N1D 0.3(8) . . . . ?
C6D N2D C7D C9D -179.3(8) . . . . ?
C6D C1D C2D C3D 4.1(12) . . . . ?
C7D N1D C1D C2D -172.0(9) . . . . ?
C7D N1D C1D C6D -1.3(8) . . . . ?
C7D N2D C6D C1D -1.0(8) . . . . ?
C7D N2D C6D C5D 177.6(9) . . . . ?
C7D C9D C13D C12D 172.6(8) . . . . ?
C8D N2D C6D C1D -178.7(7) . . . . ?
C8D N2D C6D C5D 0.0(14) . . . . ?
C8D N2D C7D N1D 177.8(7) . . . . ?
C8D N2D C7D C9D -1.7(14) . . . . ?
C9D N3D C10D C11D -1.9(9) . . . . ?
C10D N3D C9D C7D -173.6(6) . . . . ?
C10D N3D C9D C13D 5.2(11) . . . . ?
C10D C11D C12D C13D 0.1(12) . . . . ?
C10D C11D C14D C15D 129.6(8) . . . . ?
C10D C11D C14D C18D -53.1(11) . . . . ?
C11D C12D C13D C9D 3.2(13) . . . . ?
C11D C14D C15D N4D 177.1(7) . . . . ?
C11D C14D C18D C17D -177.2(9) . . . . ?
C12D C11D C14D C15D -53.4(11) . . . . ?
C12D C11D C14D C18D 123.8(10) . . . . ?
C14D C11D C12D C13D -176.9(7) . . . . ?
C15D N4D C16D C17D 7.3(12) . . . . ?
C15D N4D C16D C19D -174.4(6) . . . . ?
C15D C14D C18D C17D 0.1(14) . . . . ?
C16D N4D C15D C14D -3.4(11) . . . . ?
C16D C17D C18D C14D 3.7(16) . . . . ?
C17D C16D C19D N5D -178.8(9) . . . . ?
C17D C16D C19D N6D 5.4(15) . . . . ?
C18D C14D C15D N4D -0.3(12) . . . . ?
C19D N5D C20D C21D -179.9(9) . . . . ?
C19D N5D C20D C25D -1.7(8) . . . . ?
C19D N6D C25D C20D -2.8(10) . . . . ?
C19D N6D C25D C24D -178.7(10) . . . . ?
C19D C16D C17D C18D 174.5(9) . . . . ?
C20D N5D C19D N6D -0.1(9) . . . . ?
C20D N5D C19D C16D -176.8(6) . . . . ?
C20D C21D C22D C23D 2.4(15) . . . . ?
C21D C20D C25D N6D -178.7(7) . . . . ?
C21D C20D C25D C24D -2.2(13) . . . . ?
C21D C22D C23D C24D -4.9(16) . . . . ?
C22D C23D C24D C25D 3.8(16) . . . . ?
C23D C24D C25D N6D 174.9(11) . . . . ?
C23D C24D C25D C20D -0.4(15) . . . . ?
C25D N6D C19D N5D 1.9(10) . . . . ?
C25D N6D C19D C16D 178.0(8) . . . . ?
C25D C20D C21D C22D 1.0(13) . . . . ?
C26D N6D C19D N5D 177.3(9) . . . . ?
C26D N6D C19D C16D -6.7(15) . . . . ?
C26D N6D C25D C20D -178.3(9) . . . . ?
C26D N6D C25D C24D 5.9(17) . . . . ?
N1E C20E C21E C22E -178.1(8) . . . . ?
N1E C20E C25E N2E -0.9(10) . . . . ?
N1E C20E C25E C24E 178.4(8) . . . . ?
N3E C16E C17E C18E -5.7(13) . . . . ?
N3E C16E C19E N1E 4.3(10) . . . . ?
N3E C16E C19E N2E -178.7(8) . . . . ?
N4E C9E C13E C12E -1.6(12) . . . . ?
N4E C10E C11E C12E -3.7(11) . . . . ?
N4E C10E C11E C14E 173.8(7) . . . . ?
N5E C1E C2E C3E 176.8(10) . . . . ?
N5E C1E C6E N6E 0.0(12) . . . . ?
N5E C1E C6E C5E 179.0(12) . . . . ?
N5E C7E C9E N4E 1.5(10) . . . . ?
N5E C7E C9E C13E -177.0(8) . . . . ?
N6E C7E C9E N4E 175.3(9) . . . . ?
N6E C7E C9E C13E -3.2(15) . . . . ?
C1E N5E C7E N6E 2.9(10) . . . . ?
C1E N5E C7E C9E 177.6(7) . . . . ?
C1E C2E C3E C4E 3.0(17) . . . . ?
C2E C1E C6E N6E 178.5(9) . . . . ?
C2E C1E C6E C5E -2.5(18) . . . . ?
C2E C3E C4E C5E -1(2) . . . . ?
C3E C4E C5E C6E -2(3) . . . . ?
C4E C5E C6E N6E -177.2(14) . . . . ?
C4E C5E C6E C1E 4(2) . . . . ?
C6E N6E C7E N5E -2.9(12) . . . . ?
C6E N6E C7E C9E -177.0(9) . . . . ?
C6E C1E C2E C3E -1.3(15) . . . . ?
C7E N5E C1E C2E 180(100) . . . . ?
C7E N5E C1E C6E -1.8(10) . . . . ?
C7E N6E C6E C1E 1.6(12) . . . . ?
C7E N6E C6E C5E -177.2(15) . . . . ?
C7E C9E C13E C12E 176.7(8) . . . . ?
C8E N6E C6E C1E 179.9(13) . . . . ?
C8E N6E C6E C5E 1(2) . . . . ?
C8E N6E C7E N5E 178.9(12) . . . . ?
C8E N6E C7E C9E 4.7(19) . . . . ?
C9E N4E C10E C11E 0.4(10) . . . . ?
C10E N4E C9E C7E -176.5(6) . . . . ?
C10E N4E C9E C13E 2.2(10) . . . . ?
C10E C11E C12E C13E 4.2(11) . . . . ?
C10E C11E C14E C15E 129.1(8) . . . . ?
C10E C11E C14E C18E -52.6(11) . . . . ?
C11E C12E C13E C9E -1.7(12) . . . . ?
C11E C14E C15E N3E 174.0(7) . . . . ?
C11E C14E C18E C17E -172.5(8) . . . . ?
C12E C11E C14E C15E -53.5(11) . . . . ?
C12E C11E C14E C18E 124.8(9) . . . . ?
C14E C11E C12E C13E -173.2(7) . . . . ?
C15E N3E C16E C17E 7.0(11) . . . . ?
C15E N3E C16E C19E -175.0(6) . . . . ?
C15E C14E C18E C17E 5.9(12) . . . . ?
C16E N3E C15E C14E -1.9(10) . . . . ?
C16E C17E C18E C14E -1.1(13) . . . . ?
C17E C16E C19E N1E -177.8(8) . . . . ?
C17E C16E C19E N2E -0.8(14) . . . . ?
C18E C14E C15E N3E -4.5(11) . . . . ?
C19E N1E C20E C21E 177.1(9) . . . . ?
C19E N1E C20E C25E 1.1(9) . . . . ?
C19E N2E C25E C20E 0.3(9) . . . . ?
C19E N2E C25E C24E -179(100) . . . . ?
C19E C16E C17E C18E 176.7(8) . . . . ?
C20E N1E C19E N2E -1.0(9) . . . . ?
C20E N1E C19E C16E 176.5(7) . . . . ?
C20E C21E C22E C23E 0.1(14) . . . . ?
C21E C20E C25E N2E -177.3(8) . . . . ?
C21E C20E C25E C24E 2.0(13) . . . . ?
C21E C22E C23E C24E 2.9(17) . . . . ?
C22E C23E C24E C25E -3.3(16) . . . . ?
C23E C24E C25E N2E 180(100) . . . . ?
C23E C24E C25E C20E 0.8(14) . . . . ?
C25E N2E C19E N1E 0.5(10) . . . . ?
C25E N2E C19E C16E -176.6(8) . . . . ?
C25E C20E C21E C22E -2.4(13) . . . . ?
C26E N2E C19E N1E 178.6(10) . . . . ?
C26E N2E C19E C16E 1.5(16) . . . . ?
C26E N2E C25E C20E -177.9(10) . . . . ?
C26E N2E C25E C24E 2.9(16) . . . . ?
O1 S1 C101 F1 -53.6(11) . . . . ?
O1 S1 C101 F2 -178.1(11) . . . . ?
O1 S1 C101 F3 65.1(12) . . . . ?
O2 S1 C101 F1 68.1(11) . . . . ?
O2 S1 C101 F2 -56.4(11) . . . . ?
O2 S1 C101 F3 -173.2(10) . . . . ?
O3 S1 C101 F1 -174.6(9) . . . . ?
O3 S1 C101 F2 60.9(11) . . . . ?
O3 S1 C101 F3 -56.0(11) . . . . ?
O11 S11 C111 F11 -176.9(15) . . . . ?
O11 S11 C111 F12 -58.3(18) . . . . ?
O11 S11 C111 F13 64.0(16) . . . . ?
O12 S11 C111 F11 62.5(18) . . . . ?
O12 S11 C111 F12 -178.9(15) . . . . ?
O12 S11 C111 F13 -56.7(15) . . . . ?
O13 S11 C111 F11 -57.0(17) . . . . ?
O13 S11 C111 F12 61.6(17) . . . . ?
O13 S11 C111 F13 -176.2(14) . . . . ?
O21 S21 C121 F21 -178(2) . . . . ?
O21 S21 C121 F22 -71(3) . . . . ?
O21 S21 C121 F23 52(4) . . . . ?
O22 S21 C121 F21 -48(3) . . . . ?
O22 S21 C121 F22 59(3) . . . . ?
O22 S21 C121 F23 -178(4) . . . . ?
O23 S21 C121 F21 63(2) . . . . ?
O23 S21 C121 F22 170(2) . . . . ?
O23 S21 C121 F23 -67(4) . . . . ?
O31 S31 C131 F31 -170.0(10) . . . . ?
O31 S31 C131 F32 -49.8(11) . . . . ?
O31 S31 C131 F33 64.5(10) . . . . ?
O32 S31 C131 F31 69.7(11) . . . . ?
O32 S31 C131 F32 -170.1(10) . . . . ?
O32 S31 C131 F33 -55.8(11) . . . . ?
O33 S31 C131 F31 -54.9(12) . . . . ?
O33 S31 C131 F32 65.3(12) . . . . ?
O33 S31 C131 F33 179.6(10) . . . . ?
O41 S41 C141 F41 179.0(12) . . . . ?
O41 S41 C141 F42 64.9(12) . . . . ?
O41 S41 C141 F43 -54.9(12) . . . . ?
O42 S41 C141 F41 -59.8(13) . . . . ?
O42 S41 C141 F42 -173.9(11) . . . . ?
O42 S41 C141 F43 66.3(12) . . . . ?
O43 S41 C141 F41 57.6(14) . . . . ?
O43 S41 C141 F42 -56.4(12) . . . . ?
O43 S41 C141 F43 -176.3(10) . . . . ?
O51 S51 C151 F51 37.9(12) . . . . ?
O51 S51 C151 F52 177.3(10) . . . . ?
O51 S51 C151 F53 -73.4(13) . . . . ?
O52 S51 C151 F51 -69.9(12) . . . . ?
O52 S51 C151 F52 69.5(12) . . . . ?
O52 S51 C151 F53 178.8(11) . . . . ?
O53 S51 C151 F51 177.0(10) . . . . ?
O53 S51 C151 F52 -43.6(13) . . . . ?
O53 S51 C151 F53 65.7(13) . . . . ?
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 -0.400 -0.958 0.250 5112.6 1782.7 ?
2 -0.613 -0.753 0.750 5112.6 1781.0 ?
3 0.094 0.022 0.789 7.1 0.0 ?
4 0.094 0.478 0.289 7.1 -0.6 ?
5 0.168 0.733 0.073 22.6 2.6 ?
6 0.168 0.767 0.573 22.6 4.3 ?
7 0.332 0.733 0.573 22.6 3.6 ?
8 0.332 0.767 0.073 22.6 2.1 ?
9 0.406 0.022 0.289 7.1 -0.5 ?
10 0.406 0.478 0.789 7.1 -0.6 ?
11 0.594 -0.022 0.711 7.1 0.0 ?
12 0.594 0.522 0.211 7.1 -0.6 ?
13 0.668 0.233 0.927 22.6 4.2 ?
14 0.668 0.267 0.427 22.6 2.6 ?
15 0.832 0.233 0.427 22.6 2.0 ?
16 0.832 0.267 0.927 22.6 3.6 ?
17 0.906 -0.022 0.211 7.1 -0.5 ?
18 0.906 0.522 0.711 7.1 0.0 ?
