#------------------------------------------------------------------------------
#$Date: 2021-11-12 00:16:32 +0100 (Fri 12 de Nov de 2021) $
#$Revision: 270602 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/51/1565191.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_1565191
loop_
_publ_author_name
'Lindh, Linnea'
'Gordivska, Olga'
'Persson, Samuel'
'Michaels, Hannes'
'Fan, Hao'
'Chabera, Pavel'
'Rosemann, Nils W.'
'Gupta, Arvind Kumar'
'Benesperi, Iacopo'
'Uhlig, Jens'
'Prakash, Om'
'Sheibani, Esmaeil'
'Kjær, Kasper Skov'
'Boschloo, Gerrit'
'Yartsev, Arkady'
'Freitag, Marina'
'Lomoth, Reiner'
'Persson, Petter'
'Wärnmark, Kenneth'
_publ_section_title
;
   Dye-Sensitized Solar Cells based on Fe N-heterocyclic Carbene
 Photosensitizers with Improved Rod-like Push-Pull Functionality 
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02963K
_journal_year                    2021
_chemical_formula_moiety         'C41 H39 Fe N11 O4, 2(F6 P)'
_chemical_formula_sum            'C41 H39 F12 Fe N11 O4 P2'
_chemical_formula_weight         1095.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-17 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.190(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9020(9)
_cell_length_b                   11.0376(8)
_cell_length_c                   39.830(3)
_cell_measurement_reflns_used    2220
_cell_measurement_temperature    150
_cell_measurement_theta_max      17.2920
_cell_measurement_theta_min      3.7120
_cell_volume                     4780.0(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2107
_diffrn_reflns_av_unetI/netI     0.2130
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            52223
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.250
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'metallic dark orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.720
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2068
_refine_ls_R_factor_gt           0.1165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1668P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2807
_refine_ls_wR_factor_ref         0.3436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3561
_reflns_number_total             8387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02963k2.cif
_cod_data_source_block           ag_sp_53r1_a
_cod_original_cell_volume        4780.1(7)
_cod_database_code               1565191
_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   0.953
_shelx_estimated_absorpt_t_min   0.877
_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, All O(H) groups
2. Restrained distances
 C39-C40
 1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C40, C35, C36, C37, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, C36, C37, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C17(H17), C18(H18),
 C21(H21), C22(H22), C24(H24), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33),
  C36(H36), C37(H37), C39(H39), C40(H40)
5.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C20(H20A,H20B,
 H20C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_smtbx_masks_void_probe_radius   0.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.29700(12) 0.36588(11) 0.59500(3) 0.0379(5) Uani 1 1 d . . . . .
O1 O 0.1194(7) 0.5406(7) 0.43262(19) 0.065(2) Uani 1 1 d . . . . .
O2 O 0.2973(7) 0.6388(6) 0.44204(16) 0.0551(19) Uani 1 1 d . . . . .
H2 H 0.286397 0.653033 0.421322 0.083 Uiso 1 1 calc R U . . .
O3 O 0.7409(9) -0.1698(9) 0.7866(2) 0.107(3) Uani 1 1 d . . . . .
O4 O 0.0889(12) 0.2390(13) 0.8403(4) 0.167(5) Uani 1 1 d . U . . .
N1 N 0.2680(7) 0.4296(6) 0.55083(18) 0.0349(18) Uani 1 1 d . . . . .
N2 N 0.4323(7) 0.5486(6) 0.5651(2) 0.0381(19) Uani 1 1 d . . . . .
N3 N 0.5274(8) 0.5290(7) 0.6129(2) 0.050(2) Uani 1 1 d . . . . .
N4 N 0.1160(7) 0.2957(7) 0.5450(2) 0.047(2) Uani 1 1 d . . . . .
N5 N 0.0847(7) 0.1765(7) 0.5867(2) 0.044(2) Uani 1 1 d . . . . .
N6 N 0.4744(7) 0.1840(6) 0.56361(18) 0.0397(19) Uani 1 1 d . . . . .
N7 N 0.4562(7) 0.1751(7) 0.61697(19) 0.042(2) Uani 1 1 d . . . . .
N8 N 0.3233(6) 0.2990(6) 0.63945(16) 0.0281(16) Uani 1 1 d . . . . .
N9 N 0.1792(7) 0.4303(6) 0.65318(19) 0.042(2) Uani 1 1 d . . . . .
N10 N 0.1064(7) 0.5600(6) 0.61694(18) 0.041(2) Uani 1 1 d . . . . .
N11 N 0.3881(8) 0.1635(8) 0.7370(2) 0.054(2) Uani 1 1 d . . . . .
C1 C 0.2111(11) 0.5671(8) 0.4511(3) 0.046(3) Uani 1 1 d . . . . .
C2 C 0.2328(9) 0.5184(8) 0.4858(2) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.3280(9) 0.5635(8) 0.5074(2) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.381514 0.624525 0.500133 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3434(9) 0.5168(8) 0.5404(2) 0.040(2) Uani 1 1 d . . . . .
C5 C 0.1791(8) 0.3859(8) 0.5295(2) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.1573(8) 0.4292(8) 0.4968(2) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.091708 0.397721 0.482380 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5276(10) 0.6275(9) 0.5648(3) 0.053(3) Uani 1 1 d . . . . .
H7 H 0.547040 0.679101 0.546851 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5891(10) 0.6172(9) 0.5953(3) 0.057(3) Uani 1 1 d . . . . .
H8 H 0.660231 0.661138 0.603315 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5688(9) 0.4905(9) 0.6473(3) 0.054(3) Uani 1 1 d . . . . .
H9A H 0.602975 0.408480 0.646650 0.081 Uiso 1 1 calc R U . . .
H9B H 0.498844 0.490961 0.661417 0.081 Uiso 1 1 calc R U . . .
H9C H 0.632134 0.546415 0.656716 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4310(9) 0.4816(8) 0.5953(2) 0.044(2) Uani 1 1 d . . . . .
C11 C 0.0186(9) 0.2260(10) 0.5338(3) 0.048(3) Uani 1 1 d . . . . .
H11 H -0.026566 0.230206 0.512474 0.058 Uiso 1 1 calc R U . . .
C12 C -0.0004(10) 0.1484(10) 0.5598(3) 0.058(3) Uani 1 1 d . . . . .
H12 H -0.060831 0.086320 0.559629 0.069 Uiso 1 1 calc R U . . .
C13 C 0.1012(11) 0.1055(9) 0.6165(3) 0.062(3) Uani 1 1 d . . . . .
H13A H 0.033331 0.047639 0.617165 0.094 Uiso 1 1 calc R U . . .
H13B H 0.102498 0.158676 0.636185 0.094 Uiso 1 1 calc R U . . .
H13C H 0.179275 0.061416 0.616539 0.094 Uiso 1 1 calc R U . . .
C14 C 0.1566(8) 0.2669(8) 0.5782(2) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.0918(9) 0.6386(8) 0.5867(3) 0.051(3) Uani 1 1 d . . . . .
H15A H 0.170714 0.645201 0.576552 0.077 Uiso 1 1 calc R U . . .
H15B H 0.064675 0.719366 0.593248 0.077 Uiso 1 1 calc R U . . .
H15C H 0.030352 0.603279 0.570388 0.077 Uiso 1 1 calc R U . . .
C16 C 0.1862(8) 0.4690(8) 0.6197(2) 0.037(2) Uani 1 1 d . . . . .
C17 C 0.0470(9) 0.5810(10) 0.6464(3) 0.052(3) Uani 1 1 d . . . . .
H17 H -0.013040 0.641408 0.649706 0.062 Uiso 1 1 calc R U . . .
C18 C 0.0916(8) 0.4990(8) 0.6690(2) 0.042(2) Uani 1 1 d . . . . .
H18 H 0.068370 0.489245 0.691384 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4123(8) 0.2350(7) 0.5877(2) 0.035(2) Uani 1 1 d . . . . .
C20 C 0.4555(10) 0.2148(9) 0.5284(2) 0.060(3) Uani 1 1 d . . . . .
H20A H 0.376639 0.181660 0.519180 0.090 Uiso 1 1 calc R U . . .
H20B H 0.522197 0.180609 0.516140 0.090 Uiso 1 1 calc R U . . .
H20C H 0.454756 0.303157 0.525842 0.090 Uiso 1 1 calc R U . . .
C21 C 0.5517(9) 0.0942(8) 0.5762(2) 0.044(2) Uani 1 1 d . . . . .
H21 H 0.603646 0.045337 0.563629 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5405(9) 0.0881(8) 0.6095(3) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.582712 0.034164 0.624902 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4006(8) 0.2103(8) 0.6459(2) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.4313(8) 0.1593(8) 0.6788(2) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.492146 0.098364 0.682824 0.051 Uiso 1 1 calc R U . . .
C25 C 0.3630(9) 0.2079(8) 0.7047(2) 0.040(2) Uani 1 1 d . . . . .
C26 C 0.2768(9) 0.2963(9) 0.6970(2) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.228357 0.326469 0.713999 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2607(8) 0.3401(9) 0.6658(2) 0.039(2) Uani 1 1 d . . . . .
C28 C 0.4793(10) 0.0833(9) 0.7464(2) 0.043(3) Uani 1 1 d . . . . .
C29 C 0.4594(10) -0.0443(10) 0.7416(2) 0.052(3) Uani 1 1 d . . . . .
H29 H 0.386101 -0.071968 0.729703 0.062 Uiso 1 1 calc R U . . .
C30 C 0.5475(11) -0.1289(12) 0.7544(3) 0.067(3) Uani 1 1 d . . . . .
H30 H 0.535032 -0.213078 0.750557 0.081 Uiso 1 1 calc R U . . .
C31 C 0.6514(13) -0.0888(13) 0.7725(3) 0.074(4) Uani 1 1 d . . . . .
C32 C 0.6730(11) 0.0350(12) 0.7773(3) 0.071(4) Uani 1 1 d . . . . .
H32 H 0.745740 0.061918 0.789687 0.085 Uiso 1 1 calc R U . . .
C33 C 0.5889(12) 0.1167(11) 0.7642(3) 0.076(4) Uani 1 1 d . . . . .
H33 H 0.605761 0.200565 0.767360 0.092 Uiso 1 1 calc R U . . .
C34 C 0.7045(15) -0.2952(14) 0.7896(5) 0.148(8) Uani 1 1 d . . . . .
H34A H 0.709263 -0.335810 0.767859 0.221 Uiso 1 1 calc R U . . .
H34B H 0.619874 -0.299030 0.796320 0.221 Uiso 1 1 calc R U . . .
H34C H 0.759640 -0.335541 0.806618 0.221 Uiso 1 1 calc R U . . .
C35 C 0.3155(10) 0.2067(11) 0.7635(3) 0.067(3) Uani 1 1 d . . . . .
C36 C 0.2115(14) 0.1393(14) 0.7686(4) 0.106(4) Uani 1 1 d . U . . .
H36 H 0.195778 0.075314 0.752966 0.127 Uiso 1 1 calc R U . . .
C37 C 0.1253(16) 0.1490(15) 0.7929(4) 0.118(4) Uani 1 1 d . U . . .
H37 H 0.048820 0.108554 0.794256 0.142 Uiso 1 1 calc R U . . .
C38 C 0.1780(12) 0.2272(12) 0.8129(3) 0.082(3) Uani 1 1 d . U . . .
C39 C 0.2729(12) 0.3067(13) 0.8128(4) 0.094(4) Uani 1 1 d D U . . .
H39 H 0.286004 0.367089 0.829649 0.113 Uiso 1 1 calc R U . . .
C40 C 0.3476(13) 0.2951(14) 0.7874(4) 0.102(4) Uani 1 1 d D U . . .
H40 H 0.418371 0.344554 0.786027 0.122 Uiso 1 1 calc R U . . .
C41 C 0.1239(12) 0.3225(12) 0.8670(3) 0.091(4) Uani 1 1 d . U . . .
H41A H 0.189586 0.375441 0.859989 0.136 Uiso 1 1 calc R U . . .
H41B H 0.153333 0.277326 0.887142 0.136 Uiso 1 1 calc R U . . .
H41C H 0.052613 0.371698 0.871919 0.136 Uiso 1 1 calc R U . . .
P2 P 0.2548(3) -0.0887(3) 0.53076(8) 0.0606(9) Uani 1 1 d . . . . .
F7 F 0.3053(6) -0.2070(6) 0.55018(16) 0.082(2) Uani 1 1 d . . . . .
F8 F 0.2433(5) -0.1611(6) 0.49632(16) 0.0763(19) Uani 1 1 d . . . . .
F9 F 0.2700(6) -0.0147(6) 0.56443(18) 0.087(2) Uani 1 1 d . . . . .
F10 F 0.3956(6) -0.0528(6) 0.5238(2) 0.096(2) Uani 1 1 d . . . . .
F11 F 0.2115(7) 0.0302(6) 0.5125(2) 0.106(3) Uani 1 1 d . . . . .
F12 F 0.1214(6) -0.1247(6) 0.53795(17) 0.082(2) Uani 1 1 d . . . . .
P1 P 0.8057(4) -0.1054(3) 0.65652(11) 0.0879(13) Uani 1 1 d . . . . .
F1 F 0.7319(7) -0.1307(6) 0.6223(2) 0.108(3) Uani 1 1 d . . . . .
F2 F 0.9315(7) -0.1401(7) 0.6418(3) 0.130(3) Uani 1 1 d . . . . .
F3 F 0.7911(10) -0.2424(8) 0.6670(3) 0.161(4) Uani 1 1 d . . . . .
F4 F 0.8736(9) -0.0765(10) 0.6905(3) 0.170(5) Uani 1 1 d . . . . .
F5 F 0.6818(7) -0.0651(8) 0.67120(19) 0.108(3) Uani 1 1 d . . . . .
F6 F 0.8237(6) 0.0297(6) 0.6447(2) 0.100(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N8 178.7(3) . . ?
N1 Fe1 C10 80.6(4) . . ?
N1 Fe1 C14 79.5(4) . . ?
N1 Fe1 C16 100.5(3) . . ?
N1 Fe1 C19 101.6(3) . . ?
N8 Fe1 C10 100.7(4) . . ?
N8 Fe1 C14 99.2(4) . . ?
N8 Fe1 C16 79.5(3) . . ?
N8 Fe1 C19 78.4(3) . . ?
C10 Fe1 C14 159.9(4) . . ?
C10 Fe1 C16 96.0(4) . . ?
C10 Fe1 C19 89.8(4) . . ?
C14 Fe1 C16 90.0(3) . . ?
C19 Fe1 C14 91.8(4) . . ?
C19 Fe1 C16 157.8(4) . . ?
C1 O2 H2 109.5 . . ?
C31 O3 C34 117.0(12) . . ?
C41 O4 C38 116.0(13) . . ?
C4 N1 Fe1 119.0(6) . . ?
C5 N1 Fe1 121.4(6) . . ?
C5 N1 C4 119.5(8) . . ?
C4 N2 C10 115.2(8) . . ?
C7 N2 C4 131.0(8) . . ?
C7 N2 C10 113.6(8) . . ?
C8 N3 C9 122.7(8) . . ?
C10 N3 C8 113.7(9) . . ?
C10 N3 C9 123.6(9) . . ?
C5 N4 C14 116.9(8) . . ?
C11 N4 C5 131.6(9) . . ?
C11 N4 C14 111.5(8) . . ?
C12 N5 C13 123.5(9) . . ?
C14 N5 C12 110.1(9) . . ?
C14 N5 C13 125.8(9) . . ?
C19 N6 C20 123.6(8) . . ?
C19 N6 C21 111.8(8) . . ?
C21 N6 C20 124.4(8) . . ?
C19 N7 C23 114.5(7) . . ?
C22 N7 C19 110.1(8) . . ?
C22 N7 C23 135.2(8) . . ?
C23 N8 Fe1 121.4(6) . . ?
C23 N8 C27 116.6(7) . . ?
C27 N8 Fe1 121.9(6) . . ?
C18 N9 C16 110.3(7) . . ?
C27 N9 C16 118.5(7) . . ?
C27 N9 C18 131.1(8) . . ?
C16 N10 C15 122.8(8) . . ?
C16 N10 C17 113.3(8) . . ?
C17 N10 C15 123.7(8) . . ?
C25 N11 C35 118.7(8) . . ?
C28 N11 C25 125.1(8) . . ?
C28 N11 C35 116.2(8) . . ?
O1 C1 O2 123.4(10) . . ?
O1 C1 C2 122.5(10) . . ?
O2 C1 C2 114.1(9) . . ?
C3 C2 C1 120.5(9) . . ?
C6 C2 C1 119.8(9) . . ?
C6 C2 C3 119.7(8) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(8) . . ?
C4 C3 H3 120.7 . . ?
N1 C4 N2 111.9(8) . . ?
N1 C4 C3 121.0(9) . . ?
N2 C4 C3 127.1(9) . . ?
N1 C5 N4 109.9(8) . . ?
N1 C5 C6 122.6(9) . . ?
N4 C5 C6 127.5(9) . . ?
C2 C6 C5 118.6(9) . . ?
C2 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
N2 C7 H7 127.3 . . ?
C8 C7 N2 105.5(9) . . ?
C8 C7 H7 127.3 . . ?
N3 C8 H8 126.7 . . ?
C7 C8 N3 106.5(9) . . ?
C7 C8 H8 126.7 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 Fe1 113.1(6) . . ?
N3 C10 Fe1 146.1(8) . . ?
N3 C10 N2 100.7(8) . . ?
N4 C11 H11 127.4 . . ?
N4 C11 C12 105.2(9) . . ?
C12 C11 H11 127.4 . . ?
N5 C12 H12 125.9 . . ?
C11 C12 N5 108.1(10) . . ?
C11 C12 H12 125.9 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 Fe1 112.4(7) . . ?
N5 C14 Fe1 142.6(8) . . ?
N5 C14 N4 105.0(8) . . ?
N10 C15 H15A 109.5 . . ?
N10 C15 H15B 109.5 . . ?
N10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N9 C16 Fe1 112.0(6) . . ?
N10 C16 Fe1 144.6(7) . . ?
N10 C16 N9 103.2(7) . . ?
N10 C17 H17 126.8 . . ?
C18 C17 N10 106.5(9) . . ?
C18 C17 H17 126.8 . . ?
N9 C18 H18 126.7 . . ?
C17 C18 N9 106.7(8) . . ?
C17 C18 H18 126.7 . . ?
N6 C19 Fe1 141.6(7) . . ?
N6 C19 N7 103.8(7) . . ?
N7 C19 Fe1 114.3(6) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21 126.3 . . ?
C22 C21 N6 107.4(8) . . ?
C22 C21 H21 126.3 . . ?
N7 C22 H22 126.6 . . ?
C21 C22 N7 106.8(9) . . ?
C21 C22 H22 126.6 . . ?
N7 C23 C24 123.7(8) . . ?
N8 C23 N7 111.0(8) . . ?
N8 C23 C24 125.2(8) . . ?
C23 C24 H24 122.8 . . ?
C25 C24 C23 114.4(8) . . ?
C25 C24 H24 122.8 . . ?
N11 C25 C24 117.6(8) . . ?
C26 C25 N11 123.0(8) . . ?
C26 C25 C24 119.5(9) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(9) . . ?
C27 C26 H26 119.7 . . ?
N8 C27 N9 107.5(8) . . ?
C26 C27 N8 123.7(9) . . ?
C26 C27 N9 128.8(8) . . ?
N11 C28 C29 120.0(9) . . ?
N11 C28 C33 123.2(10) . . ?
C33 C28 C29 116.3(10) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(10) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(12) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 O3 121.7(13) . . ?
C30 C31 C32 120.9(12) . . ?
C32 C31 O3 117.4(13) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(12) . . ?
C33 C32 H32 120.3 . . ?
C28 C33 H33 118.4 . . ?
C32 C33 C28 123.2(12) . . ?
C32 C33 H33 118.4 . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N11 115.4(12) . . ?
C36 C35 C40 116.3(13) . . ?
C40 C35 N11 127.4(12) . . ?
C35 C36 H36 114.3 . . ?
C35 C36 C37 131.3(16) . . ?
C37 C36 H36 114.3 . . ?
C36 C37 H37 129.6 . . ?
C38 C37 C36 100.7(16) . . ?
C38 C37 H37 129.6 . . ?
C37 C38 O4 102.8(14) . . ?
C37 C38 C39 138.0(16) . . ?
C39 C38 O4 118.3(13) . . ?
C38 C39 H39 121.9 . . ?
C40 C39 C38 116.3(15) . . ?
C40 C39 H39 121.9 . . ?
C35 C40 H40 121.8 . . ?
C39 C40 C35 116.4(15) . . ?
C39 C40 H40 121.8 . . ?
O4 C41 H41A 109.5 . . ?
O4 C41 H41B 109.5 . . ?
O4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F7 P2 F10 89.2(4) . . ?
F8 P2 F7 90.6(4) . . ?
F8 P2 F10 89.5(4) . . ?
F9 P2 F7 90.0(4) . . ?
F9 P2 F8 178.1(4) . . ?
F9 P2 F10 88.7(4) . . ?
F11 P2 F7 177.1(5) . . ?
F11 P2 F8 91.0(4) . . ?
F11 P2 F9 88.3(4) . . ?
F11 P2 F10 88.4(4) . . ?
F12 P2 F7 89.8(4) . . ?
F12 P2 F8 90.8(4) . . ?
F12 P2 F9 91.0(4) . . ?
F12 P2 F10 178.9(5) . . ?
F12 P2 F11 92.6(4) . . ?
F1 P1 F2 92.3(6) . . ?
F1 P1 F3 90.2(5) . . ?
F1 P1 F5 88.5(5) . . ?
F1 P1 F6 88.7(4) . . ?
F2 P1 F3 88.4(6) . . ?
F2 P1 F6 89.4(5) . . ?
F3 P1 F6 177.5(6) . . ?
F4 P1 F1 177.4(6) . . ?
F4 P1 F2 90.1(6) . . ?
F4 P1 F3 91.1(6) . . ?
F4 P1 F5 89.2(6) . . ?
F4 P1 F6 90.2(6) . . ?
F5 P1 F2 177.6(5) . . ?
F5 P1 F3 93.8(6) . . ?
F5 P1 F6 88.4(4) . . ?
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 1.899(7) . ?
Fe1 N8 1.920(7) . ?
Fe1 C10 1.940(10) . ?
Fe1 C14 1.958(9) . ?
Fe1 C16 1.975(9) . ?
Fe1 C19 1.951(8) . ?
O1 C1 1.232(11) . ?
O2 H2 0.8400 . ?
O2 C1 1.299(11) . ?
O3 C31 1.411(14) . ?
O3 C34 1.446(17) . ?
O4 C38 1.519(17) . ?
O4 C41 1.436(16) . ?
N1 C4 1.351(11) . ?
N1 C5 1.332(11) . ?
N2 C4 1.377(11) . ?
N2 C7 1.357(12) . ?
N2 C10 1.413(12) . ?
N3 C8 1.399(12) . ?
N3 C9 1.473(12) . ?
N3 C10 1.327(11) . ?
N4 C5 1.380(12) . ?
N4 C11 1.360(12) . ?
N4 C14 1.402(11) . ?
N5 C12 1.398(12) . ?
N5 C13 1.422(12) . ?
N5 C14 1.328(11) . ?
N6 C19 1.338(10) . ?
N6 C20 1.445(11) . ?
N6 C21 1.372(11) . ?
N7 C19 1.395(11) . ?
N7 C22 1.377(11) . ?
N7 C23 1.397(11) . ?
N8 C23 1.305(10) . ?
N8 C27 1.368(10) . ?
N9 C16 1.407(11) . ?
N9 C18 1.404(11) . ?
N9 C27 1.402(11) . ?
N10 C15 1.483(11) . ?
N10 C16 1.328(11) . ?
N10 C17 1.400(11) . ?
N11 C25 1.386(11) . ?
N11 C28 1.364(12) . ?
N11 C35 1.443(13) . ?
C1 C2 1.487(13) . ?
C2 C3 1.392(13) . ?
C2 C6 1.376(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(12) . ?
C5 C6 1.391(12) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.350(14) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.374(14) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.344(13) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.342(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.442(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.420(13) . ?
C25 C26 1.374(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.334(12) . ?
C28 C29 1.436(13) . ?
C28 C33 1.393(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.407(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(16) . ?
C31 C32 1.397(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.363(15) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.384(17) . ?
C35 C40 1.391(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.40(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.281(18) . ?
C38 C39 1.356(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.349(14) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
P2 F7 1.595(7) . ?
P2 F8 1.584(7) . ?
P2 F9 1.569(7) . ?
P2 F10 1.629(7) . ?
P2 F11 1.558(7) . ?
P2 F12 1.554(7) . ?
P1 F1 1.557(8) . ?
P1 F2 1.576(9) . ?
P1 F3 1.580(9) . ?
P1 F4 1.527(9) . ?
P1 F5 1.575(8) . ?
P1 F6 1.580(7) . ?
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 C4 N2 -1.3(9) . . . . ?
Fe1 N1 C4 C3 177.7(6) . . . . ?
Fe1 N1 C5 N4 1.5(10) . . . . ?
Fe1 N1 C5 C6 -178.7(6) . . . . ?
Fe1 N8 C23 N7 -0.2(10) . . . . ?
Fe1 N8 C23 C24 176.2(7) . . . . ?
Fe1 N8 C27 N9 1.7(10) . . . . ?
Fe1 N8 C27 C26 -179.7(7) . . . . ?
O1 C1 C2 C3 -170.9(9) . . . . ?
O1 C1 C2 C6 8.2(14) . . . . ?
O2 C1 C2 C3 9.5(13) . . . . ?
O2 C1 C2 C6 -171.3(8) . . . . ?
O3 C31 C32 C33 -179.8(11) . . . . ?
O4 C38 C39 C40 -178.2(13) . . . . ?
N1 C5 C6 C2 1.7(13) . . . . ?
N2 C7 C8 N3 0.9(10) . . . . ?
N4 C5 C6 C2 -178.5(8) . . . . ?
N4 C11 C12 N5 1.9(10) . . . . ?
N6 C21 C22 N7 -0.2(10) . . . . ?
N7 C23 C24 C25 -179.7(8) . . . . ?
N8 C23 C24 C25 4.3(13) . . . . ?
N10 C17 C18 N9 1.0(11) . . . . ?
N11 C25 C26 C27 176.6(9) . . . . ?
N11 C28 C29 C30 -173.2(9) . . . . ?
N11 C28 C33 C32 171.3(11) . . . . ?
N11 C35 C36 C37 175.4(15) . . . . ?
N11 C35 C40 C39 -170.0(11) . . . . ?
C1 C2 C3 C4 178.5(8) . . . . ?
C1 C2 C6 C5 -179.5(8) . . . . ?
C2 C3 C4 N1 0.3(13) . . . . ?
C2 C3 C4 N2 179.3(8) . . . . ?
C3 C2 C6 C5 -0.3(13) . . . . ?
C4 N1 C5 N4 178.1(7) . . . . ?
C4 N1 C5 C6 -2.1(13) . . . . ?
C4 N2 C7 C8 -176.4(9) . . . . ?
C4 N2 C10 Fe1 -3.0(10) . . . . ?
C4 N2 C10 N3 177.6(7) . . . . ?
C5 N1 C4 N2 -178.0(7) . . . . ?
C5 N1 C4 C3 1.0(12) . . . . ?
C5 N4 C11 C12 177.4(9) . . . . ?
C5 N4 C14 Fe1 0.2(9) . . . . ?
C5 N4 C14 N5 -177.9(7) . . . . ?
C6 C2 C3 C4 -0.7(13) . . . . ?
C7 N2 C4 N1 177.1(8) . . . . ?
C7 N2 C4 C3 -1.9(15) . . . . ?
C7 N2 C10 Fe1 -178.3(6) . . . . ?
C7 N2 C10 N3 2.3(10) . . . . ?
C8 N3 C10 Fe1 179.4(10) . . . . ?
C8 N3 C10 N2 -1.7(10) . . . . ?
C9 N3 C8 C7 178.8(8) . . . . ?
C9 N3 C10 Fe1 1.2(18) . . . . ?
C9 N3 C10 N2 -179.9(8) . . . . ?
C10 Fe1 N1 C4 -0.2(6) . . . . ?
C10 Fe1 N1 C5 176.4(7) . . . . ?
C10 N2 C4 N1 2.8(11) . . . . ?
C10 N2 C4 C3 -176.2(8) . . . . ?
C10 N2 C7 C8 -2.1(11) . . . . ?
C10 N3 C8 C7 0.6(11) . . . . ?
C11 N4 C5 N1 179.3(9) . . . . ?
C11 N4 C5 C6 -0.4(16) . . . . ?
C11 N4 C14 Fe1 179.9(6) . . . . ?
C11 N4 C14 N5 1.8(10) . . . . ?
C12 N5 C14 Fe1 -177.8(8) . . . . ?
C12 N5 C14 N4 -0.5(9) . . . . ?
C13 N5 C12 C11 -172.5(9) . . . . ?
C13 N5 C14 Fe1 -6.3(15) . . . . ?
C13 N5 C14 N4 170.9(8) . . . . ?
C14 Fe1 N1 C4 -177.8(7) . . . . ?
C14 Fe1 N1 C5 -1.1(7) . . . . ?
C14 N4 C5 N1 -1.1(11) . . . . ?
C14 N4 C5 C6 179.2(8) . . . . ?
C14 N4 C11 C12 -2.3(10) . . . . ?
C14 N5 C12 C11 -0.8(10) . . . . ?
C15 N10 C16 Fe1 -12.6(16) . . . . ?
C15 N10 C16 N9 173.2(8) . . . . ?
C15 N10 C17 C18 -174.1(8) . . . . ?
C16 Fe1 N1 C4 94.2(6) . . . . ?
C16 Fe1 N1 C5 -89.2(7) . . . . ?
C16 N9 C18 C17 -1.6(11) . . . . ?
C16 N9 C27 N8 -6.9(11) . . . . ?
C16 N9 C27 C26 174.6(9) . . . . ?
C16 N10 C17 C18 0.0(12) . . . . ?
C17 N10 C16 Fe1 173.2(9) . . . . ?
C17 N10 C16 N9 -1.0(10) . . . . ?
C18 N9 C16 Fe1 -174.8(6) . . . . ?
C18 N9 C16 N10 1.6(9) . . . . ?
C18 N9 C27 N8 177.7(8) . . . . ?
C18 N9 C27 C26 -0.8(16) . . . . ?
C19 Fe1 N1 C4 -88.1(6) . . . . ?
C19 Fe1 N1 C5 88.6(7) . . . . ?
C19 N6 C21 C22 -0.9(11) . . . . ?
C19 N7 C22 C21 1.2(10) . . . . ?
C19 N7 C23 N8 -4.0(11) . . . . ?
C19 N7 C23 C24 179.4(8) . . . . ?
C20 N6 C19 Fe1 -8.5(16) . . . . ?
C20 N6 C19 N7 177.6(8) . . . . ?
C20 N6 C21 C22 -177.0(9) . . . . ?
C21 N6 C19 Fe1 175.4(8) . . . . ?
C21 N6 C19 N7 1.5(10) . . . . ?
C22 N7 C19 Fe1 -177.4(6) . . . . ?
C22 N7 C19 N6 -1.6(10) . . . . ?
C22 N7 C23 N8 -178.8(9) . . . . ?
C22 N7 C23 C24 4.6(16) . . . . ?
C23 N7 C19 Fe1 6.5(10) . . . . ?
C23 N7 C19 N6 -177.7(7) . . . . ?
C23 N7 C22 C21 176.1(9) . . . . ?
C23 N8 C27 N9 -177.3(7) . . . . ?
C23 N8 C27 C26 1.3(14) . . . . ?
C23 C24 C25 N11 -179.7(8) . . . . ?
C23 C24 C25 C26 -0.3(13) . . . . ?
C24 C25 C26 C27 -2.8(14) . . . . ?
C25 N11 C28 C29 -83.3(12) . . . . ?
C25 N11 C28 C33 104.2(12) . . . . ?
C25 N11 C35 C36 91.0(13) . . . . ?
C25 N11 C35 C40 -100.0(13) . . . . ?
C25 C26 C27 N8 2.4(15) . . . . ?
C25 C26 C27 N9 -179.3(9) . . . . ?
C27 N8 C23 N7 178.7(7) . . . . ?
C27 N8 C23 C24 -4.8(13) . . . . ?
C27 N9 C16 Fe1 8.9(10) . . . . ?
C27 N9 C16 N10 -174.7(7) . . . . ?
C27 N9 C18 C17 174.0(9) . . . . ?
C28 N11 C25 C24 5.0(14) . . . . ?
C28 N11 C25 C26 -174.4(9) . . . . ?
C28 N11 C35 C36 -90.7(12) . . . . ?
C28 N11 C35 C40 78.4(15) . . . . ?
C28 C29 C30 C31 2.0(16) . . . . ?
C29 C28 C33 C32 -1.5(17) . . . . ?
C29 C30 C31 O3 178.3(10) . . . . ?
C29 C30 C31 C32 -2.3(17) . . . . ?
C30 C31 C32 C33 0.8(19) . . . . ?
C31 C32 C33 C28 1.2(19) . . . . ?
C33 C28 C29 C30 -0.1(15) . . . . ?
C34 O3 C31 C30 -16.8(18) . . . . ?
C34 O3 C31 C32 163.8(13) . . . . ?
C35 N11 C25 C24 -176.8(10) . . . . ?
C35 N11 C25 C26 3.8(15) . . . . ?
C35 N11 C28 C29 98.5(12) . . . . ?
C35 N11 C28 C33 -74.1(14) . . . . ?
C35 C36 C37 C38 -9(2) . . . . ?
C36 C35 C40 C39 -1.0(19) . . . . ?
C36 C37 C38 O4 -178.8(12) . . . . ?
C36 C37 C38 C39 13(3) . . . . ?
C37 C38 C39 C40 -11(3) . . . . ?
C38 C39 C40 C35 3(2) . . . . ?
C40 C35 C36 C37 5(2) . . . . ?
C41 O4 C38 C37 180.0(13) . . . . ?
C41 O4 C38 C39 -9.1(19) . . . . ?
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 -0.001 -0.757 -0.603 1777.2 121.9 ?
2 0.000 0.109 0.296 0.0 0.0 ?
3 0.000 0.891 0.704 0.0 0.0 ?
4 0.017 0.031 0.375 0.0 0.0 ?
5 0.017 0.219 0.767 0.0 0.0 ?
6 0.033 0.359 0.512 0.0 0.0 ?
7 0.033 0.406 0.004 0.0 0.0 ?
8 0.033 0.500 0.717 0.0 0.0 ?
9 0.050 0.188 0.008 0.0 0.0 ?
10 0.067 0.188 0.017 0.0 0.0 ?
11 0.067 0.203 0.008 0.0 0.0 ?
12 0.067 0.656 0.450 0.0 -0.0 ?
13 0.067 0.844 0.504 0.0 0.0 ?
14 0.083 0.203 0.044 0.0 0.0 ?
15 0.083 0.828 0.504 0.0 0.0 ?
16 0.100 0.812 0.504 0.0 0.0 ?
17 0.117 0.859 0.963 0.0 0.0 ?
18 0.142 0.344 0.783 0.0 0.0 ?
19 0.133 0.547 0.133 0.0 -0.0 ?
20 0.133 0.844 0.965 0.0 0.0 ?
21 0.150 0.359 0.787 0.0 0.0 ?
22 0.150 0.375 0.792 0.0 0.0 ?
23 0.167 0.031 0.583 0.0 0.0 ?
24 0.167 0.516 0.133 0.0 0.0 ?
25 0.183 0.062 0.583 0.0 0.0 ?
26 0.183 0.078 0.577 0.0 0.0 ?
27 0.183 0.312 0.237 0.0 0.0 ?
28 0.200 0.062 0.588 0.0 0.0 ?
29 0.200 0.734 0.567 0.0 0.0 ?
30 0.217 0.062 0.592 0.0 0.0 ?
31 0.217 0.219 0.619 0.0 0.0 ?
32 0.217 0.391 0.242 0.0 0.0 ?
33 0.217 0.891 0.246 0.0 0.0 ?
34 0.233 0.406 0.242 0.0 0.0 ?
35 0.233 0.609 0.558 0.0 0.0 ?
36 0.250 0.094 0.933 0.0 0.0 ?
37 0.250 0.188 0.933 0.0 0.0 ?
38 0.250 0.594 0.567 0.0 0.0 ?
39 0.250 0.688 0.567 0.0 0.0 ?
40 0.267 0.109 0.942 0.0 0.0 ?
41 0.267 0.906 0.258 0.0 0.0 ?
42 0.283 0.391 0.254 0.0 0.0 ?
43 0.283 0.562 0.908 0.0 0.0 ?
44 0.283 0.719 0.881 0.0 0.0 ?
45 0.283 0.891 0.258 0.0 0.0 ?
46 0.300 0.234 0.933 0.0 0.0 ?
47 0.300 0.562 0.912 0.0 0.0 ?
48 0.317 0.562 0.917 0.0 0.0 ?
49 0.317 0.578 0.923 0.0 0.0 ?
50 0.317 0.812 0.263 0.0 0.0 ?
51 0.333 0.016 0.367 0.0 0.0 ?
52 0.333 0.531 0.917 0.0 0.0 ?
53 0.358 0.844 0.717 0.0 0.0 ?
54 0.350 0.859 0.713 0.0 0.0 ?
55 0.350 0.875 0.708 0.0 0.0 ?
56 0.367 0.047 0.367 0.0 -0.0 ?
57 0.367 0.344 0.535 0.0 0.0 ?
58 0.383 0.359 0.537 0.0 0.0 ?
59 0.400 0.312 0.996 0.0 0.0 ?
60 0.417 0.328 0.996 0.0 0.0 ?
61 0.417 0.703 0.456 0.0 0.0 ?
62 0.433 0.156 0.050 0.0 -0.0 ?
63 0.433 0.344 0.996 0.0 0.0 ?
64 0.433 0.688 0.483 0.0 0.0 ?
65 0.433 0.703 0.492 0.0 0.0 ?
66 0.450 0.688 0.492 0.0 0.0 ?
67 0.467 0.000 0.783 0.0 0.0 ?
68 0.467 0.859 0.988 0.0 0.0 ?
69 0.467 0.906 0.496 0.0 0.0 ?
70 0.483 0.531 0.125 0.0 0.0 ?
71 0.483 0.719 0.733 0.0 0.0 ?
72 0.500 0.391 0.796 0.0 0.0 ?
73 0.500 0.609 0.204 0.0 0.0 ?
74 0.517 0.281 0.267 0.0 0.0 ?
75 0.517 0.469 0.875 0.0 0.0 ?
76 0.533 0.000 0.217 0.0 0.0 ?
77 0.533 0.094 0.504 0.0 0.0 ?
78 0.533 0.141 0.013 0.0 0.0 ?
79 0.550 0.312 0.508 0.0 0.0 ?
80 0.567 0.297 0.508 0.0 0.0 ?
81 0.567 0.312 0.517 0.0 0.0 ?
82 0.567 0.656 0.004 0.0 0.0 ?
83 0.567 0.844 0.950 0.0 -0.0 ?
84 0.583 0.297 0.544 0.0 0.0 ?
85 0.583 0.672 0.004 0.0 0.0 ?
86 0.600 0.688 0.004 0.0 0.0 ?
87 0.617 0.641 0.463 0.0 0.0 ?
88 0.642 0.156 0.283 0.0 0.0 ?
89 0.633 0.656 0.465 0.0 0.0 ?
90 0.633 0.953 0.633 0.0 -0.0 ?
91 0.650 0.125 0.292 0.0 0.0 ?
92 0.650 0.141 0.287 0.0 0.0 ?
93 0.667 0.469 0.083 0.0 0.0 ?
94 0.667 0.984 0.633 0.0 0.0 ?
95 0.683 0.188 0.738 0.0 0.0 ?
96 0.683 0.422 0.077 0.0 0.0 ?
97 0.683 0.438 0.083 0.0 0.0 ?
98 0.700 0.438 0.087 0.0 0.0 ?
99 0.700 0.766 0.067 0.0 0.0 ?
100 0.717 0.109 0.742 0.0 0.0 ?
101 0.717 0.281 0.119 0.0 0.0 ?
102 0.717 0.438 0.092 0.0 0.0 ?
103 0.717 0.609 0.746 0.0 0.0 ?
104 0.733 0.094 0.742 0.0 0.0 ?
105 0.733 0.891 0.058 0.0 0.0 ?
106 0.750 0.312 0.433 0.0 0.0 ?
107 0.750 0.406 0.433 0.0 0.0 ?
108 0.750 0.812 0.067 0.0 0.0 ?
109 0.750 0.906 0.067 0.0 0.0 ?
110 0.767 0.391 0.442 0.0 0.0 ?
111 0.767 0.594 0.758 0.0 0.0 ?
112 0.783 0.109 0.754 0.0 0.0 ?
113 0.783 0.609 0.758 0.0 0.0 ?
114 0.783 0.781 0.381 0.0 0.0 ?
115 0.783 0.938 0.408 0.0 0.0 ?
116 0.800 0.266 0.433 0.0 0.0 ?
117 0.800 0.938 0.412 0.0 0.0 ?
118 0.817 0.688 0.762 0.0 0.0 ?
119 0.817 0.922 0.423 0.0 0.0 ?
120 0.817 0.938 0.417 0.0 0.0 ?
121 0.833 0.484 0.867 0.0 0.0 ?
122 0.833 0.969 0.417 0.0 0.0 ?
123 0.850 0.625 0.208 0.0 0.0 ?
124 0.850 0.641 0.212 0.0 0.0 ?
125 0.858 0.656 0.217 0.0 0.0 ?
126 0.867 0.156 0.035 0.0 0.0 ?
127 0.867 0.453 0.867 0.0 -0.0 ?
128 0.883 0.141 0.037 0.0 0.0 ?
129 0.900 0.188 0.496 0.0 0.0 ?
130 0.917 0.172 0.496 0.0 0.0 ?
131 0.917 0.797 0.956 0.0 0.0 ?
132 0.933 0.156 0.496 0.0 0.0 ?
133 0.933 0.344 0.550 0.0 -0.0 ?
134 0.933 0.797 0.992 0.0 0.0 ?
135 0.933 0.812 0.983 0.0 0.0 ?
136 0.950 0.812 0.992 0.0 0.0 ?
137 0.967 0.500 0.283 0.0 0.0 ?
138 0.967 0.594 0.996 0.0 0.0 ?
139 0.967 0.641 0.487 0.0 0.0 ?
140 0.983 0.781 0.233 0.0 0.0 ?
141 0.983 0.969 0.625 0.0 0.0 ?
