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#$Date: 2024-10-06 10:14:55 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/25/1572558.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_1572558
loop_
_publ_author_name
'Demirel, Nemrud'
'Dawor, Mahiob'
'Nadler, Greta'
'Ivlev, Sergei I.'
'Meggers, Eric'
_publ_section_title
;
 Stereogenic-at-iron mesoionic carbene complex for enantioselective C-H
 amidation.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              15625
_journal_page_last               15631
_journal_paper_doi               10.1039/d4sc03504f
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C52 H60 Fe N8, 2(F6 P) [+ solvent]'
_chemical_formula_sum            'C52 H60 F12 Fe N8 P2'
_chemical_formula_weight         1142.87
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-04-08 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.2151(7)
_cell_length_b                   11.2151(7)
_cell_length_c                   39.789(4)
_cell_measurement_reflns_used    9627
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2097
_cell_measurement_theta_min      2.1628
_cell_volume                     4334.1(6)
_computing_cell_refinement       'APEX4 v2021.4-0 (Bruker AXS, 2021)'
_computing_data_collection       'APEX4 v2021.4-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2019)'
_computing_molecular_graphics    'Diamond v4.6.8 (Brandenburg, 2022)'
_computing_publication_material  'XCIF v2014/2 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'PHOTON III C14'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.8 mm diameter'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            70144
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.599
_diffrn_source                   'microfocus X-ray tube'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction

 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 6430 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         14246
_refine_ls_number_restraints     490
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0785P)²+1.8402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                13898
_reflns_number_total             14246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03504f2.cif
_cod_data_source_block           MVN021K
_cod_depositor_comments
'Adding full bibliography for 1572557--1572559.cif.'
_cod_original_cell_volume        4334.1(7)
_cod_database_code               1572558
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.950
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 1.1265(3) 1.0334(3) 0.49573(8) 0.0251(6) Uani 1 1 d . . . . .
N6 N 0.9643(3) 0.8537(3) 0.46467(8) 0.0227(6) Uani 1 1 d . . . . .
N8 N 0.8062(3) 0.7843(4) 0.51869(8) 0.0278(7) Uani 1 1 d . . . . .
C1 C 1.1820(6) 0.8417(6) 0.36982(11) 0.0458(13) Uani 1 1 d . . . . .
F2 F 0.4099(5) 0.4468(4) 0.46303(8) 0.0661(10) Uani 1 1 d . . . . .
F3 F 0.3877(3) 0.3087(3) 0.41968(10) 0.0566(9) Uani 1 1 d . . . . .
F4 F 0.4523(4) 0.4921(4) 0.38389(7) 0.0527(8) Uani 1 1 d . . . . .
F5 F 0.4732(4) 0.6253(3) 0.42838(8) 0.0498(8) Uani 1 1 d . . . . .
F6 F 0.5868(3) 0.5074(4) 0.42664(10) 0.0583(9) Uani 1 1 d . . . . .
N2 N 1.1195(3) 0.6358(3) 0.52031(8) 0.0235(6) Uani 1 1 d . . . . .
N3 N 0.9529(3) 0.6548(3) 0.54861(7) 0.0210(6) Uani 1 1 d . . . . .
N4 N 1.1896(3) 1.0052(4) 0.54436(8) 0.0267(6) Uani 1 1 d . . . . .
C2 C 1.0886(6) 0.7062(6) 0.37863(11) 0.0415(11) Uani 1 1 d . . . . .
H2 H 1.029175 0.645433 0.361811 0.050 Uiso 1 1 calc R U . . .
C13 C 1.0417(3) 0.6074(4) 0.55005(9) 0.0222(7) Uani 1 1 d . . . . .
C14 C 1.0514(4) 0.5332(4) 0.57694(10) 0.0262(7) Uani 1 1 d . . . . .
H14 H 1.118881 0.505626 0.577247 0.031 Uiso 1 1 calc R U . . .
C15 C 0.9590(4) 0.5010(4) 0.60328(9) 0.0244(7) Uani 1 1 d . . . . .
C16 C 0.8606(4) 0.5440(4) 0.60152(9) 0.0234(7) Uani 1 1 d . . . . .
C17 C 0.8622(4) 0.6205(4) 0.57436(9) 0.0240(7) Uani 1 1 d . . . . .
H17 H 0.796712 0.650626 0.573564 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7571(4) 0.4995(5) 0.62991(10) 0.0287(8) Uani 1 1 d . . . . .
H18 H 0.689221 0.532474 0.628918 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9544(4) 0.4140(5) 0.63325(10) 0.0323(9) Uani 1 1 d . . . . .
H19A H 1.042744 0.461824 0.645614 0.039 Uiso 1 1 calc R U . . .
H19B H 0.940968 0.324487 0.625273 0.039 Uiso 1 1 calc R U . . .
C20 C 0.8406(5) 0.5278(6) 0.66323(10) 0.0372(10) Uani 1 1 d . . . . .
H20A H 0.934377 0.609180 0.662365 0.045 Uiso 1 1 calc R U . . .
H20B H 0.790466 0.528940 0.683588 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8353(4) 0.3897(5) 0.65686(10) 0.0323(9) Uani 1 1 d . . . . .
H21 H 0.826429 0.335202 0.677538 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6972(4) 0.3412(5) 0.63705(11) 0.0317(8) Uani 1 1 d . . . . .
C23 C 0.6626(5) 0.2428(5) 0.60735(13) 0.0407(10) Uani 1 1 d . . . . .
H23A H 0.578092 0.228654 0.596492 0.061 Uiso 1 1 calc R U . . .
H23B H 0.649160 0.154291 0.615393 0.061 Uiso 1 1 calc R U . . .
H23C H 0.738488 0.282357 0.591111 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5717(5) 0.2841(7) 0.66024(13) 0.0497(14) Uani 1 1 d . . . . .
H24A H 0.493472 0.278898 0.647954 0.075 Uiso 1 1 calc R U . . .
H24B H 0.592862 0.345053 0.679697 0.075 Uiso 1 1 calc R U . . .
H24C H 0.548355 0.191927 0.667910 0.075 Uiso 1 1 calc R U . . .
C25 C 1.2096(4) 0.9492(4) 0.57525(9) 0.0255(7) Uani 1 1 d . . . . .
C26 C 1.1223(5) 0.9296(5) 0.60248(10) 0.0326(9) Uani 1 1 d . . . . .
C27 C 1.1479(6) 0.8803(5) 0.63210(11) 0.0419(11) Uani 1 1 d . . . . .
H27 H 1.090784 0.866548 0.651018 0.050 Uiso 1 1 calc R U . . .
C28 C 1.2525(5) 0.8505(5) 0.63515(11) 0.0416(11) Uani 1 1 d . . . . .
C29 C 1.3372(5) 0.8721(4) 0.60761(12) 0.0363(9) Uani 1 1 d . . . . .
H29 H 1.409635 0.851822 0.609519 0.044 Uiso 1 1 calc R U . . .
C30 C 1.3187(4) 0.9226(4) 0.57739(10) 0.0299(8) Uani 1 1 d . . . . .
C31 C 1.0094(6) 0.9649(7) 0.59992(13) 0.0475(12) Uani 1 1 d . . . . .
H31A H 1.048525 1.064282 0.602890 0.071 Uiso 1 1 calc R U . . .
H31B H 0.940495 0.915671 0.617429 0.071 Uiso 1 1 calc R U . . .
H31C H 0.965685 0.937592 0.577768 0.071 Uiso 1 1 calc R U . . .
C32 C 1.2779(7) 0.7977(7) 0.66793(15) 0.0611(17) Uani 1 1 d . . . . .
H32A H 1.316108 0.737767 0.663165 0.092 Uiso 1 1 calc R U . . .
H32B H 1.190809 0.745579 0.680129 0.092 Uiso 1 1 calc R U . . .
H32C H 1.343174 0.875802 0.681673 0.092 Uiso 1 1 calc R U . . .
C33 C 1.4143(5) 0.9497(6) 0.54794(13) 0.0419(10) Uani 1 1 d . . . . .
H33A H 1.363919 0.884452 0.529829 0.063 Uiso 1 1 calc R U . . .
H33B H 1.491572 0.938152 0.555099 0.063 Uiso 1 1 calc R U . . .
H33C H 1.449386 1.043911 0.539828 0.063 Uiso 1 1 calc R U . . .
C34 C 1.1001(4) 0.9338(4) 0.51917(9) 0.0211(6) Uani 1 1 d . . . . .
C35 C 1.2677(5) 1.1452(4) 0.53648(12) 0.0333(8) Uani 1 1 d . . . . .
H35 H 1.336599 1.214972 0.550190 0.040 Uiso 1 1 calc R U . . .
C36 C 1.2275(4) 1.1631(4) 0.50603(12) 0.0336(9) Uani 1 1 d . . . . .
H36 H 1.261246 1.247146 0.494040 0.040 Uiso 1 1 calc R U . . .
C37 C 1.0489(4) 0.9895(4) 0.46578(9) 0.0237(7) Uani 1 1 d . . . . .
C38 C 1.0560(4) 1.0813(4) 0.44092(10) 0.0294(8) Uani 1 1 d . . . . .
H38 H 1.119636 1.177171 0.442590 0.035 Uiso 1 1 calc R U . . .
C39 C 0.9679(4) 1.0279(4) 0.41402(10) 0.0264(7) Uani 1 1 d . . . . .
C40 C 0.8763(4) 0.8851(4) 0.41254(9) 0.0246(7) Uani 1 1 d . . . . .
C41 C 0.8789(4) 0.8017(4) 0.43792(9) 0.0230(7) Uani 1 1 d . . . . .
H41 H 0.818961 0.704948 0.436471 0.028 Uiso 1 1 calc R U . . .
C42 C 0.9600(5) 1.1180(5) 0.38661(11) 0.0355(9) Uani 1 1 d . . . . .
H42A H 1.050235 1.169162 0.375146 0.043 Uiso 1 1 calc R U . . .
H42B H 0.938928 1.185937 0.396768 0.043 Uiso 1 1 calc R U . . .
C43 C 0.7784(4) 0.8329(4) 0.38352(9) 0.0277(7) Uani 1 1 d . . . . .
H43 H 0.715104 0.731067 0.382274 0.033 Uiso 1 1 calc R U . . .
C44 C 0.8642(5) 0.9042(5) 0.35130(11) 0.0384(10) Uani 1 1 d . . . . .
H44A H 0.960112 0.922489 0.352012 0.046 Uiso 1 1 calc R U . . .
H44B H 0.818160 0.858891 0.330011 0.046 Uiso 1 1 calc R U . . .
C45 C 0.8485(5) 1.0302(5) 0.36090(10) 0.0351(9) Uani 1 1 d . . . . .
H45 H 0.838386 1.081721 0.341624 0.042 Uiso 1 1 calc R U . . .
C46 C 0.7112(4) 0.9254(4) 0.37898(10) 0.0309(8) Uani 1 1 d . . . . .
C47 C 0.6670(5) 0.9730(5) 0.41010(11) 0.0347(9) Uani 1 1 d . . . . .
H47A H 0.641428 1.041513 0.403582 0.052 Uiso 1 1 calc R U . . .
H47B H 0.743458 1.014186 0.426160 0.052 Uiso 1 1 calc R U . . .
H47C H 0.587830 0.893946 0.420546 0.052 Uiso 1 1 calc R U . . .
C48 C 0.5880(5) 0.8594(5) 0.35453(14) 0.0443(11) Uani 1 1 d . . . . .
H48A H 0.557264 0.925335 0.349578 0.066 Uiso 1 1 calc R U . . .
H48B H 0.512417 0.776753 0.364854 0.066 Uiso 1 1 calc R U . . .
H48C H 0.616117 0.834076 0.333636 0.066 Uiso 1 1 calc R U . . .
C51 C 0.7076(4) 0.7900(5) 0.51472(10) 0.0308(8) Uani 1 1 d . . . . .
C52 C 0.5822(6) 0.7934(7) 0.50775(16) 0.0530(14) Uani 1 1 d . . . . .
H52A H 0.543563 0.747668 0.486247 0.080 Uiso 1 1 calc R U . . .
H52B H 0.603117 0.889241 0.506579 0.080 Uiso 1 1 calc R U . . .
H52C H 0.515210 0.745522 0.525723 0.080 Uiso 1 1 calc R U . . .
C3 C 1.0790(5) 0.6561(5) 0.41117(11) 0.0365(9) Uani 1 1 d . . . . .
C4 C 1.1693(4) 0.7496(4) 0.43521(10) 0.0274(7) Uani 1 1 d . . . . .
C5 C 1.2650(5) 0.8861(5) 0.42722(11) 0.0340(9) Uani 1 1 d . . . . .
C6 C 1.2684(6) 0.9295(5) 0.39433(12) 0.0416(11) Uani 1 1 d . . . . .
H6 H 1.331941 1.022362 0.388567 0.050 Uiso 1 1 calc R U . . .
C7 C 1.1930(8) 0.8876(9) 0.33370(14) 0.067(2) Uani 1 1 d . . . . .
H7A H 1.264055 0.876397 0.322211 0.101 Uiso 1 1 calc R U . . .
H7B H 1.217698 0.984643 0.333046 0.101 Uiso 1 1 calc R U . . .
H7C H 1.104317 0.831513 0.322425 0.101 Uiso 1 1 calc R U . . .
C8 C 0.9818(7) 0.5084(6) 0.41944(14) 0.0501(12) Uani 1 1 d . . . . .
H8A H 0.904103 0.471042 0.403742 0.075 Uiso 1 1 calc R U . . .
H8B H 0.947798 0.501386 0.442448 0.075 Uiso 1 1 calc R U . . .
H8C H 1.029918 0.455883 0.417537 0.075 Uiso 1 1 calc R U . . .
C9 C 1.3631(5) 0.9837(5) 0.45304(13) 0.0461(12) Uani 1 1 d . . . . .
H9A H 1.407393 1.077898 0.444243 0.069 Uiso 1 1 calc R U . . .
H9B H 1.433399 0.958852 0.458102 0.069 Uiso 1 1 calc R U . . .
H9C H 1.312354 0.978019 0.473598 0.069 Uiso 1 1 calc R U . . .
C10 C 1.0912(3) 0.7010(4) 0.49506(9) 0.0205(6) Uani 1 1 d . . . . .
C11 C 1.2391(4) 0.6314(5) 0.47749(11) 0.0334(9) Uani 1 1 d . . . . .
H11 H 1.298256 0.616306 0.463236 0.040 Uiso 1 1 calc R U . . .
C12 C 1.2090(4) 0.5915(5) 0.50960(10) 0.0306(8) Uani 1 1 d . . . . .
H12 H 1.242202 0.542802 0.522474 0.037 Uiso 1 1 calc R U . . .
Fe1 Fe 0.95842(5) 0.75234(5) 0.50648(2) 0.01952(11) Uani 1 1 d . . . . .
N1 N 1.1674(3) 0.6993(3) 0.46877(8) 0.0255(6) Uani 1 1 d . . . . .
P1 P 0.42904(11) 0.46631(11) 0.42323(3) 0.0290(2) Uani 1 1 d . . . . .
F1 F 0.2724(3) 0.4274(4) 0.42019(11) 0.0612(10) Uani 1 1 d . . . . .
P1_1 P 0.4203(2) 0.5090(3) 0.58307(5) 0.0302(6) Uani 0.878(7) 1 d D U P A 1
F1_1 F 0.4380(5) 0.5378(4) 0.62203(8) 0.0651(14) Uani 0.878(7) 1 d D U P A 1
F2_1 F 0.2613(4) 0.3953(4) 0.58710(17) 0.0740(16) Uani 0.878(7) 1 d D U P A 1
F3_1 F 0.4057(6) 0.4783(5) 0.54386(9) 0.0731(17) Uani 0.878(7) 1 d D U P A 1
F4_1 F 0.5781(3) 0.6274(5) 0.57840(13) 0.0564(12) Uani 0.878(7) 1 d D U P A 1
F5_1 F 0.3774(4) 0.6246(4) 0.57720(11) 0.0446(9) Uani 0.878(7) 1 d D U P A 1
F6_1 F 0.4641(5) 0.3959(4) 0.58823(12) 0.0536(11) Uani 0.878(7) 1 d D U P A 1
N1_3 N 0.8097(11) 0.5683(10) 0.4897(4) 0.0238(18) Uani 0.70(4) 1 d D U P B 1
C1_3 C 0.7232(13) 0.4594(10) 0.4843(4) 0.038(2) Uani 0.70(4) 1 d D U P B 1
C2_3 C 0.6195(16) 0.3178(9) 0.4766(6) 0.063(4) Uani 0.70(4) 1 d D U P B 1
H2A_3 H 0.607061 0.306607 0.452180 0.094 Uiso 0.70(4) 1 calc R U P B 1
H2B_3 H 0.532035 0.296284 0.487159 0.094 Uiso 0.70(4) 1 calc R U P B 1
H2C_3 H 0.649563 0.255275 0.485218 0.094 Uiso 0.70(4) 1 calc R U P B 1
N1_4 N 0.807(3) 0.582(3) 0.4936(12) 0.044(7) Uani 0.30(4) 1 d D U P B 2
C1_4 C 0.712(2) 0.474(3) 0.4940(9) 0.041(6) Uani 0.30(4) 1 d D U P B 2
C2_4 C 0.5917(19) 0.336(3) 0.4930(10) 0.046(7) Uani 0.30(4) 1 d D U P B 2
H2A_4 H 0.522761 0.334376 0.477656 0.069 Uiso 0.30(4) 1 calc R U P B 2
H2B_4 H 0.552152 0.309454 0.515623 0.069 Uiso 0.30(4) 1 calc R U P B 2
H2C_4 H 0.619545 0.270413 0.485181 0.069 Uiso 0.30(4) 1 calc R U P B 2
P1_2 P 0.426(2) 0.5205(19) 0.5817(5) 0.045(5) Uani 0.122(7) 1 d D U P A 2
F1_2 F 0.352(3) 0.545(3) 0.6125(7) 0.063(7) Uani 0.122(7) 1 d D U P A 2
F2_2 F 0.571(2) 0.629(3) 0.5976(8) 0.054(6) Uani 0.122(7) 1 d D U P A 2
F3_2 F 0.508(3) 0.502(3) 0.5520(7) 0.072(7) Uani 0.122(7) 1 d D U P A 2
F4_2 F 0.286(2) 0.422(2) 0.5625(8) 0.052(6) Uani 0.122(7) 1 d D U P A 2
F5_2 F 0.410(4) 0.385(3) 0.5997(8) 0.059(7) Uani 0.122(7) 1 d D U P A 2
F6_2 F 0.425(4) 0.646(3) 0.5630(8) 0.056(7) Uani 0.122(7) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34 N5 C36 112.6(3) . . ?
C34 N5 C37 116.5(3) . . ?
C36 N5 C37 130.8(3) . . ?
C37 N6 C41 117.7(3) . . ?
C37 N6 Fe1 115.1(2) . . ?
C41 N6 Fe1 126.5(2) . . ?
C51 N8 Fe1 156.9(3) . . ?
C6 C1 C2 118.5(4) . . ?
C6 C1 C7 121.4(6) . . ?
C2 C1 C7 120.0(6) . . ?
C10 N2 C12 111.5(3) . . ?
C10 N2 C13 117.0(3) . . ?
C12 N2 C13 130.7(3) . . ?
C13 N3 C17 117.0(3) . . ?
C13 N3 Fe1 115.4(2) . . ?
C17 N3 Fe1 127.3(2) . . ?
C34 N4 C35 111.1(3) . . ?
C34 N4 C25 126.8(3) . . ?
C35 N4 C25 122.1(3) . . ?
C1 C2 C3 122.6(5) . . ?
N3 C13 C14 124.3(3) . . ?
N3 C13 N2 111.8(3) . . ?
C14 C13 N2 123.8(3) . . ?
C15 C14 C13 117.7(3) . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 C19 122.6(3) . . ?
C16 C15 C19 118.4(3) . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 C18 124.1(3) . . ?
C15 C16 C18 116.9(3) . . ?
N3 C17 C16 123.0(3) . . ?
C16 C18 C20 106.5(3) . . ?
C16 C18 C22 109.3(3) . . ?
C20 C18 C22 87.2(3) . . ?
C15 C19 C21 109.8(3) . . ?
C21 C20 C18 86.4(3) . . ?
C20 C21 C19 109.1(3) . . ?
C20 C21 C22 88.1(3) . . ?
C19 C21 C22 111.8(3) . . ?
C23 C22 C24 108.4(4) . . ?
C23 C22 C21 119.2(4) . . ?
C24 C22 C21 112.5(4) . . ?
C23 C22 C18 119.0(3) . . ?
C24 C22 C18 111.3(4) . . ?
C21 C22 C18 84.8(3) . . ?
C30 C25 C26 122.4(4) . . ?
C30 C25 N4 119.1(4) . . ?
C26 C25 N4 118.5(3) . . ?
C27 C26 C25 116.7(4) . . ?
C27 C26 C31 121.9(4) . . ?
C25 C26 C31 121.3(4) . . ?
C28 C27 C26 122.8(5) . . ?
C27 C28 C29 118.6(4) . . ?
C27 C28 C32 121.3(5) . . ?
C29 C28 C32 120.0(5) . . ?
C30 C29 C28 121.7(4) . . ?
C29 C30 C25 117.7(4) . . ?
C29 C30 C33 121.1(4) . . ?
C25 C30 C33 121.2(4) . . ?
N4 C34 N5 103.1(3) . . ?
N4 C34 Fe1 142.6(3) . . ?
N5 C34 Fe1 114.3(3) . . ?
C36 C35 N4 107.6(4) . . ?
C35 C36 N5 105.6(4) . . ?
N6 C37 C38 124.3(3) . . ?
N6 C37 N5 112.9(3) . . ?
C38 C37 N5 122.8(4) . . ?
C39 C38 C37 117.7(4) . . ?
C38 C39 C40 119.0(3) . . ?
C38 C39 C42 122.5(4) . . ?
C40 C39 C42 118.4(4) . . ?
C41 C40 C39 119.2(3) . . ?
C41 C40 C43 123.8(4) . . ?
C39 C40 C43 117.0(3) . . ?
N6 C41 C40 122.1(3) . . ?
C39 C42 C45 110.6(4) . . ?
C40 C43 C44 106.8(4) . . ?
C40 C43 C46 109.3(3) . . ?
C44 C43 C46 86.7(3) . . ?
C45 C44 C43 86.8(3) . . ?
C42 C45 C44 108.7(4) . . ?
C42 C45 C46 110.8(3) . . ?
C44 C45 C46 86.9(3) . . ?
C47 C46 C48 108.1(4) . . ?
C47 C46 C43 119.1(3) . . ?
C48 C46 C43 111.5(4) . . ?
C47 C46 C45 118.6(4) . . ?
C48 C46 C45 112.2(4) . . ?
C43 C46 C45 86.1(3) . . ?
N8 C51 C52 176.6(5) . . ?
C2 C3 C4 116.7(5) . . ?
C2 C3 C8 121.2(5) . . ?
C4 C3 C8 122.1(4) . . ?
C5 C4 C3 122.3(4) . . ?
C5 C4 N1 119.4(4) . . ?
C3 C4 N1 118.2(4) . . ?
C6 C5 C4 118.0(5) . . ?
C6 C5 C9 120.4(4) . . ?
C4 C5 C9 121.6(4) . . ?
C1 C6 C5 121.9(5) . . ?
N1 C10 N2 104.0(3) . . ?
N1 C10 Fe1 141.5(3) . . ?
N2 C10 Fe1 114.3(3) . . ?
C12 C11 N1 107.5(4) . . ?
C11 C12 N2 106.2(3) . . ?
N1_4 Fe1 C10 94.2(14) . . ?
N1_4 Fe1 C34 174.0(13) . . ?
C10 Fe1 C34 91.46(15) . . ?
N1_4 Fe1 N8 80.1(14) . . ?
C10 Fe1 N8 173.83(16) . . ?
C34 Fe1 N8 94.33(15) . . ?
N1_4 Fe1 N3 84.6(13) . . ?
C10 Fe1 N3 81.28(14) . . ?
C34 Fe1 N3 98.24(14) . . ?
N8 Fe1 N3 95.78(13) . . ?
N1_4 Fe1 N6 96.2(13) . . ?
C10 Fe1 N6 99.51(14) . . ?
C34 Fe1 N6 80.89(14) . . ?
N8 Fe1 N6 83.52(13) . . ?
N3 Fe1 N6 178.83(14) . . ?
C10 Fe1 N1_3 89.0(4) . . ?
C34 Fe1 N1_3 175.6(5) . . ?
N8 Fe1 N1_3 85.4(4) . . ?
N3 Fe1 N1_3 86.2(5) . . ?
N6 Fe1 N1_3 94.7(5) . . ?
C10 N1 C11 110.7(3) . . ?
C10 N1 C4 126.4(3) . . ?
C11 N1 C4 122.7(3) . . ?
F1 P1 F4 91.9(2) . . ?
F1 P1 F3 91.16(19) . . ?
F4 P1 F3 92.5(2) . . ?
F1 P1 F6 179.1(2) . . ?
F4 P1 F6 88.5(2) . . ?
F3 P1 F6 89.62(19) . . ?
F1 P1 F2 89.1(2) . . ?
F4 P1 F2 177.7(2) . . ?
F3 P1 F2 89.5(2) . . ?
F6 P1 F2 90.5(2) . . ?
F1 P1 F5 89.97(19) . . ?
F4 P1 F5 89.58(17) . . ?
F3 P1 F5 177.6(2) . . ?
F6 P1 F5 89.2(2) . . ?
F2 P1 F5 88.35(18) . . ?
F1_1 P1_1 F6_1 88.8(3) . . ?
F1_1 P1_1 F3_1 178.2(3) . . ?
F6_1 P1_1 F3_1 89.6(2) . . ?
F1_1 P1_1 F2_1 92.3(3) . . ?
F6_1 P1_1 F2_1 91.0(3) . . ?
F3_1 P1_1 F2_1 88.4(3) . . ?
F1_1 P1_1 F4_1 88.3(3) . . ?
F6_1 P1_1 F4_1 91.2(3) . . ?
F3_1 P1_1 F4_1 91.0(3) . . ?
F2_1 P1_1 F4_1 177.7(3) . . ?
F1_1 P1_1 F5_1 92.1(3) . . ?
F6_1 P1_1 F5_1 178.9(3) . . ?
F3_1 P1_1 F5_1 89.5(2) . . ?
F2_1 P1_1 F5_1 89.6(2) . . ?
F4_1 P1_1 F5_1 88.1(2) . . ?
C1_3 N1_3 Fe1 171.5(13) . . ?
N1_3 C1_3 C2_3 176.1(12) . . ?
C1_4 N1_4 Fe1 164(3) . . ?
N1_4 C1_4 C2_4 178(3) . . ?
F3_2 P1_2 F1_2 176.7(19) . . ?
F3_2 P1_2 F2_2 87.6(16) . . ?
F1_2 P1_2 F2_2 89.1(15) . . ?
F3_2 P1_2 F4_2 89.3(16) . . ?
F1_2 P1_2 F4_2 94.0(16) . . ?
F2_2 P1_2 F4_2 174(2) . . ?
F3_2 P1_2 F5_2 90.2(15) . . ?
F1_2 P1_2 F5_2 90.1(15) . . ?
F2_2 P1_2 F5_2 98(2) . . ?
F4_2 P1_2 F5_2 87.4(19) . . ?
F3_2 P1_2 F6_2 91.9(15) . . ?
F1_2 P1_2 F6_2 88.1(15) . . ?
F2_2 P1_2 F6_2 88.2(19) . . ?
F4_2 P1_2 F6_2 86.8(17) . . ?
F5_2 P1_2 F6_2 174(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N5 C34 1.369(5) . ?
N5 C36 1.385(5) . ?
N5 C37 1.412(5) . ?
N6 C37 1.333(5) . ?
N6 C41 1.353(5) . ?
N6 Fe1 1.997(3) . ?
N8 C51 1.150(5) . ?
N8 Fe1 1.972(3) . ?
C1 C6 1.380(8) . ?
C1 C2 1.392(8) . ?
C1 C7 1.510(6) . ?
F2 P1 1.598(3) . ?
F3 P1 1.594(3) . ?
F4 P1 1.589(3) . ?
F5 P1 1.607(3) . ?
F6 P1 1.596(3) . ?
N2 C10 1.370(4) . ?
N2 C12 1.392(5) . ?
N2 C13 1.409(5) . ?
N3 C13 1.344(4) . ?
N3 C17 1.357(5) . ?
N3 Fe1 1.986(3) . ?
N4 C34 1.360(5) . ?
N4 C35 1.398(5) . ?
N4 C25 1.448(5) . ?
C2 C3 1.394(6) . ?
C13 C14 1.393(5) . ?
C14 C15 1.389(5) . ?
C15 C16 1.410(5) . ?
C15 C19 1.525(5) . ?
C16 C17 1.374(5) . ?
C16 C18 1.514(5) . ?
C18 C20 1.561(6) . ?
C18 C22 1.579(6) . ?
C19 C21 1.542(6) . ?
C20 C21 1.541(7) . ?
C21 C22 1.572(6) . ?
C22 C23 1.529(7) . ?
C22 C24 1.530(6) . ?
C25 C30 1.399(5) . ?
C25 C26 1.402(6) . ?
C26 C27 1.392(6) . ?
C26 C31 1.508(6) . ?
C27 C28 1.376(8) . ?
C28 C29 1.390(8) . ?
C28 C32 1.517(6) . ?
C29 C30 1.388(6) . ?
C30 C33 1.513(7) . ?
C34 Fe1 1.921(4) . ?
C35 C36 1.342(6) . ?
C37 C38 1.400(5) . ?
C38 C39 1.375(6) . ?
C39 C40 1.406(6) . ?
C39 C42 1.519(5) . ?
C40 C41 1.387(5) . ?
C40 C43 1.496(5) . ?
C42 C45 1.533(6) . ?
C43 C44 1.562(6) . ?
C43 C46 1.568(5) . ?
C44 C45 1.556(7) . ?
C45 C46 1.568(6) . ?
C46 C47 1.526(6) . ?
C46 C48 1.543(6) . ?
C51 C52 1.453(6) . ?
C3 C4 1.406(6) . ?
C3 C8 1.495(8) . ?
C4 C5 1.398(6) . ?
C4 N1 1.446(5) . ?
C5 C6 1.390(6) . ?
C5 C9 1.503(7) . ?
C10 N1 1.357(5) . ?
C10 Fe1 1.901(3) . ?
C11 C12 1.340(6) . ?
C11 N1 1.400(5) . ?
Fe1 N1_4 1.89(3) . ?
Fe1 N1_3 2.011(10) . ?
P1 F1 1.589(3) . ?
P1_1 F1_1 1.575(4) . ?
P1_1 F6_1 1.587(4) . ?
P1_1 F3_1 1.589(4) . ?
P1_1 F2_1 1.599(4) . ?
P1_1 F4_1 1.606(4) . ?
P1_1 F5_1 1.609(4) . ?
N1_3 C1_3 1.138(8) . ?
C1_3 C2_3 1.457(8) . ?
N1_4 C1_4 1.137(13) . ?
C1_4 C2_4 1.465(12) . ?
P1_2 F3_2 1.578(18) . ?
P1_2 F1_2 1.581(18) . ?
P1_2 F2_2 1.594(18) . ?
P1_2 F4_2 1.594(18) . ?
P1_2 F5_2 1.602(18) . ?
P1_2 F6_2 1.602(18) . ?
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
C6 C1 C2 C3 0.1(7) . . . . ?
C7 C1 C2 C3 176.5(5) . . . . ?
C17 N3 C13 C14 -3.9(6) . . . . ?
Fe1 N3 C13 C14 -178.2(3) . . . . ?
C17 N3 C13 N2 173.1(3) . . . . ?
Fe1 N3 C13 N2 -1.2(4) . . . . ?
C10 N2 C13 N3 -1.9(5) . . . . ?
C12 N2 C13 N3 -171.1(4) . . . . ?
C10 N2 C13 C14 175.2(4) . . . . ?
C12 N2 C13 C14 5.9(7) . . . . ?
N3 C13 C14 C15 3.0(6) . . . . ?
N2 C13 C14 C15 -173.7(4) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C13 C14 C15 C19 176.8(4) . . . . ?
C14 C15 C16 C17 -2.2(6) . . . . ?
C19 C15 C16 C17 -178.9(4) . . . . ?
C14 C15 C16 C18 176.7(4) . . . . ?
C19 C15 C16 C18 -0.1(6) . . . . ?
C13 N3 C17 C16 1.7(6) . . . . ?
Fe1 N3 C17 C16 175.2(3) . . . . ?
C15 C16 C17 N3 1.2(6) . . . . ?
C18 C16 C17 N3 -177.5(4) . . . . ?
C17 C16 C18 C20 -135.1(4) . . . . ?
C15 C16 C18 C20 46.1(5) . . . . ?
C17 C16 C18 C22 132.1(4) . . . . ?
C15 C16 C18 C22 -46.7(5) . . . . ?
C14 C15 C19 C21 -176.5(4) . . . . ?
C16 C15 C19 C21 0.0(5) . . . . ?
C16 C18 C20 C21 -81.9(4) . . . . ?
C22 C18 C20 C21 27.4(3) . . . . ?
C18 C20 C21 C19 85.0(4) . . . . ?
C18 C20 C21 C22 -27.5(3) . . . . ?
C15 C19 C21 C20 -47.8(5) . . . . ?
C15 C19 C21 C22 48.1(5) . . . . ?
C20 C21 C22 C23 147.7(4) . . . . ?
C19 C21 C22 C23 37.8(5) . . . . ?
C20 C21 C22 C24 -83.7(4) . . . . ?
C19 C21 C22 C24 166.4(4) . . . . ?
C20 C21 C22 C18 27.2(3) . . . . ?
C19 C21 C22 C18 -82.6(4) . . . . ?
C16 C18 C22 C23 -41.1(5) . . . . ?
C20 C18 C22 C23 -147.5(4) . . . . ?
C16 C18 C22 C24 -168.2(4) . . . . ?
C20 C18 C22 C24 85.3(4) . . . . ?
C16 C18 C22 C21 79.6(3) . . . . ?
C20 C18 C22 C21 -26.9(3) . . . . ?
C34 N4 C25 C30 97.8(5) . . . . ?
C35 N4 C25 C30 -80.0(5) . . . . ?
C34 N4 C25 C26 -85.1(5) . . . . ?
C35 N4 C25 C26 97.1(5) . . . . ?
C30 C25 C26 C27 -0.7(6) . . . . ?
N4 C25 C26 C27 -177.7(4) . . . . ?
C30 C25 C26 C31 177.3(4) . . . . ?
N4 C25 C26 C31 0.3(6) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C31 C26 C27 C28 -178.4(5) . . . . ?
C26 C27 C28 C29 0.8(7) . . . . ?
C26 C27 C28 C32 179.6(5) . . . . ?
C27 C28 C29 C30 0.0(7) . . . . ?
C32 C28 C29 C30 -178.8(4) . . . . ?
C28 C29 C30 C25 -1.1(6) . . . . ?
C28 C29 C30 C33 178.1(4) . . . . ?
C26 C25 C30 C29 1.4(6) . . . . ?
N4 C25 C30 C29 178.4(4) . . . . ?
C26 C25 C30 C33 -177.8(4) . . . . ?
N4 C25 C30 C33 -0.8(6) . . . . ?
C35 N4 C34 N5 0.5(4) . . . . ?
C25 N4 C34 N5 -177.5(3) . . . . ?
C35 N4 C34 Fe1 -179.2(4) . . . . ?
C25 N4 C34 Fe1 2.7(7) . . . . ?
C36 N5 C34 N4 -0.9(4) . . . . ?
C37 N5 C34 N4 179.2(3) . . . . ?
C36 N5 C34 Fe1 178.9(3) . . . . ?
C37 N5 C34 Fe1 -0.9(4) . . . . ?
C34 N4 C35 C36 0.0(5) . . . . ?
C25 N4 C35 C36 178.1(4) . . . . ?
N4 C35 C36 N5 -0.6(5) . . . . ?
C34 N5 C36 C35 1.0(5) . . . . ?
C37 N5 C36 C35 -179.2(4) . . . . ?
C41 N6 C37 C38 -0.7(6) . . . . ?
Fe1 N6 C37 C38 -171.9(3) . . . . ?
C41 N6 C37 N5 176.1(3) . . . . ?
Fe1 N6 C37 N5 4.9(4) . . . . ?
C34 N5 C37 N6 -2.7(5) . . . . ?
C36 N5 C37 N6 177.5(4) . . . . ?
C34 N5 C37 C38 174.2(4) . . . . ?
C36 N5 C37 C38 -5.6(6) . . . . ?
N6 C37 C38 C39 1.5(6) . . . . ?
N5 C37 C38 C39 -175.0(4) . . . . ?
C37 C38 C39 C40 -0.5(6) . . . . ?
C37 C38 C39 C42 176.2(4) . . . . ?
C38 C39 C40 C41 -1.1(6) . . . . ?
C42 C39 C40 C41 -178.0(4) . . . . ?
C38 C39 C40 C43 177.5(4) . . . . ?
C42 C39 C40 C43 0.6(5) . . . . ?
C37 N6 C41 C40 -1.0(5) . . . . ?
Fe1 N6 C41 C40 169.0(3) . . . . ?
C39 C40 C41 N6 2.0(6) . . . . ?
C43 C40 C41 N6 -176.5(3) . . . . ?
C38 C39 C42 C45 -177.5(4) . . . . ?
C40 C39 C42 C45 -0.8(5) . . . . ?
C41 C40 C43 C44 -135.4(4) . . . . ?
C39 C40 C43 C44 46.1(5) . . . . ?
C41 C40 C43 C46 132.1(4) . . . . ?
C39 C40 C43 C46 -46.4(5) . . . . ?
C40 C43 C44 C45 -81.9(4) . . . . ?
C46 C43 C44 C45 27.3(3) . . . . ?
C39 C42 C45 C44 -46.5(5) . . . . ?
C39 C42 C45 C46 47.4(5) . . . . ?
C43 C44 C45 C42 83.6(4) . . . . ?
C43 C44 C45 C46 -27.3(3) . . . . ?
C40 C43 C46 C47 -41.2(5) . . . . ?
C44 C43 C46 C47 -147.9(4) . . . . ?
C40 C43 C46 C48 -168.0(4) . . . . ?
C44 C43 C46 C48 85.3(4) . . . . ?
C40 C43 C46 C45 79.6(3) . . . . ?
C44 C43 C46 C45 -27.1(3) . . . . ?
C42 C45 C46 C47 39.6(5) . . . . ?
C44 C45 C46 C47 148.4(4) . . . . ?
C42 C45 C46 C48 166.7(4) . . . . ?
C44 C45 C46 C48 -84.5(4) . . . . ?
C42 C45 C46 C43 -81.6(4) . . . . ?
C44 C45 C46 C43 27.2(3) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C8 -177.3(5) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C8 C3 C4 C5 176.8(5) . . . . ?
C2 C3 C4 N1 -176.7(4) . . . . ?
C8 C3 C4 N1 0.5(6) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
N1 C4 C5 C6 177.1(4) . . . . ?
C3 C4 C5 C9 -178.5(4) . . . . ?
N1 C4 C5 C9 -2.1(6) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
C7 C1 C6 C5 -176.0(5) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
C9 C5 C6 C1 178.4(4) . . . . ?
C12 N2 C10 N1 -1.4(4) . . . . ?
C13 N2 C10 N1 -172.7(3) . . . . ?
C12 N2 C10 Fe1 175.4(3) . . . . ?
C13 N2 C10 Fe1 4.1(4) . . . . ?
N1 C11 C12 N2 -0.2(5) . . . . ?
C10 N2 C12 C11 1.0(5) . . . . ?
C13 N2 C12 C11 170.8(4) . . . . ?
N2 C10 N1 C11 1.3(4) . . . . ?
Fe1 C10 N1 C11 -174.1(4) . . . . ?
N2 C10 N1 C4 176.8(4) . . . . ?
Fe1 C10 N1 C4 1.4(7) . . . . ?
C12 C11 N1 C10 -0.7(5) . . . . ?
C12 C11 N1 C4 -176.4(4) . . . . ?
C5 C4 N1 C10 91.0(5) . . . . ?
C3 C4 N1 C10 -92.5(5) . . . . ?
C5 C4 N1 C11 -94.0(5) . . . . ?
C3 C4 N1 C11 82.4(5) . . . . ?
C10 Fe1 N1_4 C1_4 105(11) . . . . ?
N8 Fe1 N1_4 C1_4 -73(11) . . . . ?
N3 Fe1 N1_4 C1_4 24(11) . . . . ?
N6 Fe1 N1_4 C1_4 -155(11) . . . . ?
