#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:12:02 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295278 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717023.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_7717023
loop_
_publ_author_name
'Schulz, Annika'
'Hadlington, Terrance J.'
_publ_section_title
;
 Analogous carbene-stabilised
 [MI-(η⁶-tol)]⁺ cations (M = Fe,
 Co, Ni): synthetic access and [carbene·MI]⁺
 transfer.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15795
_journal_page_last               15800
_journal_paper_doi               10.1039/d4dt02372b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C66 H56 B F24 Fe N2'
_chemical_formula_sum            'C66 H56 B F24 Fe N2'
_chemical_formula_weight         1399.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-14 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.28(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.028(3)
_cell_length_b                   19.334(4)
_cell_length_c                   25.637(5)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      1.92
_cell_volume                     6333(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35364
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.932
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             2852
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         12430
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0577
_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)+(0.0724P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6096
_reflns_number_total             12430
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02372b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7717023--7717028.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717023
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.95688(4) 0.20301(3) 0.38294(2) 0.04432(18) Uani 1 1 d . . . . .
F10 F 0.83848(16) 0.40224(12) 0.15518(8) 0.0455(6) Uani 1 1 d . . . . .
F11 F 0.91163(15) 0.34721(12) 0.22577(9) 0.0461(6) Uani 1 1 d . . . . .
F12 F 0.88714(16) 0.45708(12) 0.22931(9) 0.0475(6) Uani 1 1 d . . . . .
F2 F 0.22017(17) 0.44030(12) 0.15773(10) 0.0526(6) Uani 1 1 d . . . . .
F14 F 0.5213(2) 0.12339(14) 0.35344(9) 0.0611(7) Uani 1 1 d . . . . .
F13 F 0.62953(18) 0.04041(15) 0.35941(9) 0.0662(8) Uani 1 1 d . . . . .
F15 F 0.4759(2) 0.02990(15) 0.31237(10) 0.0694(8) Uani 1 1 d . . . . .
F4 F 0.2099(2) 0.08323(14) 0.20840(12) 0.0607(10) Uani 0.877(5) 1 d . . P A 1
F7 F 0.46841(18) 0.44812(15) 0.30996(10) 0.0670(8) Uani 1 1 d . . . . .
N1 N 1.0585(2) 0.29034(16) 0.48098(11) 0.0281(7) Uani 1 1 d . . . . .
N2 N 1.1688(2) 0.22362(16) 0.45397(11) 0.0296(7) Uani 1 1 d . . . . .
F21 F 0.47555(19) 0.38861(17) -0.03926(11) 0.0792(9) Uani 1 1 d . . . . .
F1 F 0.1030(2) 0.39439(15) 0.19331(13) 0.0920(11) Uani 1 1 d . . . . .
F3 F 0.0946(2) 0.38763(14) 0.11032(12) 0.0849(10) Uani 1 1 d . . . . .
F6 F 0.0715(2) 0.13834(17) 0.19531(19) 0.0887(15) Uani 0.877(5) 1 d . . P A 1
C40 C 0.3278(3) 0.31554(19) 0.16689(13) 0.0292(8) Uani 1 1 d . . . . .
H40 H 0.364079 0.357413 0.163476 0.035 Uiso 1 1 calc R U . . .
C39 C 0.2202(3) 0.31820(18) 0.16462(13) 0.0287(8) Uani 1 1 d . . . . .
C44 C 0.5458(2) 0.35352(19) 0.24505(13) 0.0284(8) Uani 1 1 d . . . . .
H44 H 0.480382 0.343211 0.254371 0.034 Uiso 1 1 calc R U . . .
C47 C 0.7378(2) 0.38441(19) 0.22150(13) 0.0290(8) Uani 1 1 d . . . . .
F8 F 0.5978(3) 0.4115(2) 0.36243(10) 0.1219(16) Uani 1 1 d . . . . .
C43 C 0.5763(2) 0.31615(18) 0.20410(13) 0.0276(8) Uani 1 1 d . . . . .
C51 C 0.5668(3) 0.18178(19) 0.20283(13) 0.0303(9) Uani 1 1 d . . . . .
C21 C 1.2090(3) 0.1731(2) 0.42085(14) 0.0305(8) Uani 1 1 d . . . . .
C38 C 0.1643(3) 0.2577(2) 0.16845(13) 0.0308(9) Uani 1 1 d . . . . .
H38 H 0.090983 0.259116 0.167169 0.037 Uiso 1 1 calc R U . . .
F9 F 0.6054(3) 0.50656(18) 0.32339(15) 0.1263(16) Uani 1 1 d . . . . .
C48 C 0.6754(3) 0.33306(19) 0.19394(14) 0.0303(8) Uani 1 1 d . . . . .
H48 H 0.700739 0.308269 0.167050 0.036 Uiso 1 1 calc R U . . .
C37 C 0.2173(3) 0.1956(2) 0.17412(13) 0.0294(8) Uani 1 1 d . . . . .
C36 C 0.3255(3) 0.1936(2) 0.17665(13) 0.0309(8) Uani 1 1 d . . . . .
H36 H 0.360053 0.150063 0.180291 0.037 Uiso 1 1 calc R U . . .
C56 C 0.5433(3) 0.15764(19) 0.25055(14) 0.0306(8) Uani 1 1 d . . . . .
H56 H 0.492041 0.181605 0.265300 0.037 Uiso 1 1 calc R U . . .
C55 C 0.5913(3) 0.10045(19) 0.27729(14) 0.0305(8) Uani 1 1 d . . . . .
C35 C 0.3847(3) 0.25362(19) 0.17400(13) 0.0292(8) Uani 1 1 d . . . . .
C1 C 1.0671(3) 0.24260(19) 0.44272(13) 0.0292(8) Uani 1 1 d . . . . .
C45 C 0.6077(3) 0.40535(19) 0.27269(13) 0.0299(8) Uani 1 1 d . . . . .
C4 C 0.9634(3) 0.33025(19) 0.47980(14) 0.0306(8) Uani 1 1 d . . . . .
C9 C 0.8963(3) 0.3115(2) 0.51422(14) 0.0337(9) Uani 1 1 d . . . . .
C011 C 1.2384(3) 0.1970(2) 0.37418(14) 0.0362(9) Uani 1 1 d . . . . .
C13 C 0.9216(3) 0.2525(2) 0.55386(14) 0.0349(9) Uani 1 1 d . . . . .
H13 H 0.999320 0.251808 0.566151 0.042 Uiso 1 1 calc R U . . .
F20 F 0.6323(2) 0.3583(2) -0.03066(14) 0.1296(17) Uani 1 1 d . . . . .
C53 C 0.6951(3) 0.0882(2) 0.21139(15) 0.0344(9) Uani 1 1 d . . . . .
F22 F 0.5399(3) 0.07028(19) 0.01719(17) 0.1173(13) Uani 1 1 d . . . . .
C50 C 0.8426(3) 0.3978(2) 0.20823(15) 0.0361(9) Uani 1 1 d . . . . .
C52 C 0.6460(3) 0.14536(19) 0.18485(14) 0.0321(9) Uani 1 1 d . . . . .
H52 H 0.666930 0.160395 0.153228 0.038 Uiso 1 1 calc R U . . .
C3 C 1.2228(3) 0.2579(2) 0.49846(14) 0.0348(9) Uani 1 1 d . . . . .
H3 H 1.294664 0.252558 0.514191 0.042 Uiso 1 1 calc R U . . .
C17 C 1.2111(3) 0.1036(2) 0.43529(15) 0.0355(9) Uani 1 1 d . . . . .
C46 C 0.7041(3) 0.4217(2) 0.26109(14) 0.0332(9) Uani 1 1 d . . . . .
H46 H 0.745952 0.457459 0.279740 0.040 Uiso 1 1 calc R U . . .
C59 C 0.5145(3) 0.2493(2) 0.10901(14) 0.0322(9) Uani 1 1 d . . . . .
C42 C 0.1610(3) 0.3845(2) 0.15804(16) 0.0403(10) Uani 1 1 d . . . . .
C54 C 0.6676(3) 0.0648(2) 0.25763(14) 0.0356(9) Uani 1 1 d . . . . .
H54 H 0.700349 0.025205 0.275546 0.043 Uiso 1 1 calc R U . . .
C5 C 0.9434(3) 0.3854(2) 0.44389(14) 0.0338(9) Uani 1 1 d . . . . .
F5 F 0.1283(5) 0.1023(2) 0.12910(13) 0.120(2) Uani 0.877(5) 1 d . . P A 1
F17 F 0.8531(3) 0.0871(2) 0.1815(2) 0.1073(19) Uani 0.877(5) 1 d . . P A 1
C2 C 1.1536(3) 0.3002(2) 0.51506(13) 0.0327(9) Uani 1 1 d . . . . .
H2 H 1.167541 0.330928 0.544521 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8031(3) 0.3486(2) 0.50909(15) 0.0403(10) Uani 1 1 d . . . . .
H8 H 0.754823 0.337038 0.531102 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1592(3) 0.1301(2) 0.17619(17) 0.0452(11) Uani 1 1 d D . . . .
C6 C 0.8490(3) 0.4202(2) 0.44062(15) 0.0410(10) Uani 1 1 d . . . . .
H6 H 0.831880 0.457194 0.416057 0.049 Uiso 1 1 calc R U . . .
C49 C 0.5704(3) 0.4426(2) 0.31640(16) 0.0442(10) Uani 1 1 d . . . . .
C60 C 0.5342(2) 0.3081(2) 0.08052(14) 0.0382(10) Uani 1 1 d . . . . .
H60 H 0.547023 0.351050 0.098583 0.046 Uiso 1 1 calc R U . . .
C58 C 0.5559(3) 0.0736(2) 0.32513(16) 0.0397(10) Uani 1 1 d . . . . .
C22 C 1.1877(3) 0.0795(2) 0.48866(16) 0.0430(10) Uani 1 1 d . . . . .
H22 H 1.140000 0.114060 0.500540 0.052 Uiso 1 1 calc R U . . .
F19 F 0.5844(4) 0.4224(2) 0.02796(13) 0.148(2) Uani 1 1 d . . . . .
C20 C 1.2650(3) 0.1469(2) 0.34033(16) 0.0460(11) Uani 1 1 d . . . . .
H20 H 1.283598 0.160878 0.307871 0.055 Uiso 1 1 calc R U . . .
C10 C 1.0235(3) 0.4099(2) 0.41186(14) 0.0381(9) Uani 1 1 d . . . . .
H10 H 1.074588 0.371563 0.411032 0.046 Uiso 1 1 calc R U . . .
F23 F 0.3822(3) 0.0927(3) -0.0004(2) 0.193(3) Uani 1 1 d . . . . .
C25 C 1.2420(3) 0.2735(2) 0.36021(15) 0.0426(10) Uani 1 1 d . . . . .
H25 H 1.238770 0.301024 0.392878 0.051 Uiso 1 1 calc R U . . .
C18 C 1.2401(3) 0.0564(2) 0.40003(17) 0.0477(11) Uani 1 1 d . . . . .
H18 H 1.242849 0.008584 0.408668 0.057 Uiso 1 1 calc R U . . .
C61 C 0.5355(3) 0.3050(3) 0.02597(15) 0.0500(12) Uani 1 1 d . . . . .
C64 C 0.4927(3) 0.1885(2) 0.07995(15) 0.0411(10) Uani 1 1 d . . . . .
H64 H 0.476402 0.148113 0.097791 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9733(3) 0.4280(2) 0.35431(15) 0.0499(11) Uani 1 1 d . . . . .
H11A H 0.935475 0.387656 0.337141 0.075 Uiso 1 1 calc R U . . .
H11B H 1.028012 0.441338 0.334898 0.075 Uiso 1 1 calc R U . . .
H11C H 0.924411 0.466561 0.354080 0.075 Uiso 1 1 calc R U . . .
C57 C 0.7761(3) 0.0498(2) 0.18794(17) 0.0459(11) Uani 1 1 d . . . . .
C15 C 0.8736(3) 0.2622(2) 0.60307(16) 0.0516(12) Uani 1 1 d . . . . .
H15A H 0.890410 0.308598 0.617743 0.077 Uiso 1 1 calc R U . . .
H15B H 0.902132 0.227464 0.629805 0.077 Uiso 1 1 calc R U . . .
H15C H 0.797469 0.256914 0.593279 0.077 Uiso 1 1 calc R U . . .
C19 C 1.2653(3) 0.0777(2) 0.35253(17) 0.0488(11) Uani 1 1 d . . . . .
H19 H 1.282671 0.044451 0.328375 0.059 Uiso 1 1 calc R U . . .
C63 C 0.4938(3) 0.1843(3) 0.02590(17) 0.0509(12) Uani 1 1 d . . . . .
C7 C 0.7794(3) 0.4015(2) 0.47285(16) 0.0468(11) Uani 1 1 d . . . . .
H7 H 0.714829 0.425502 0.469857 0.056 Uiso 1 1 calc R U . . .
C30 C 0.8174(3) 0.1437(2) 0.38268(17) 0.0508(12) Uani 1 1 d . . . . .
H30 H 0.783812 0.131304 0.411059 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8899(3) 0.1822(2) 0.52819(17) 0.0506(11) Uani 1 1 d . . . . .
H14A H 0.814215 0.181548 0.514420 0.076 Uiso 1 1 calc R U . . .
H14B H 0.908219 0.145561 0.554831 0.076 Uiso 1 1 calc R U . . .
H14C H 0.926908 0.174379 0.498916 0.076 Uiso 1 1 calc R U . . .
C62 C 0.5157(3) 0.2429(3) -0.00155(17) 0.0592(14) Uani 1 1 d . . . . .
H62 H 0.517068 0.240563 -0.038421 0.071 Uiso 1 1 calc R U . . .
B026 B 0.5102(3) 0.2510(2) 0.17278(16) 0.0299(9) Uani 1 1 d . . . . .
C27 C 1.1498(3) 0.2945(3) 0.31701(17) 0.0575(12) Uani 1 1 d . . . . .
H27A H 1.149823 0.266679 0.285059 0.086 Uiso 1 1 calc R U . . .
H27B H 1.155898 0.343583 0.308553 0.086 Uiso 1 1 calc R U . . .
H27C H 1.084426 0.286771 0.329597 0.086 Uiso 1 1 calc R U . . .
C29 C 0.7898(3) 0.2056(3) 0.35464(19) 0.0548(12) Uani 1 1 d . . . . .
F16 F 0.8172(5) -0.0019(3) 0.2174(2) 0.153(3) Uani 0.877(5) 1 d . . P A 1
C34 C 0.8415(4) 0.2234(3) 0.3130(2) 0.0694(16) Uani 1 1 d . . . . .
H34 H 0.824611 0.265508 0.294157 0.083 Uiso 1 1 calc R U . . .
C31 C 0.8940(4) 0.1002(3) 0.3691(2) 0.0667(14) Uani 1 1 d . . . . .
H31 H 0.912628 0.058536 0.388230 0.080 Uiso 1 1 calc R U . . .
F18 F 0.7368(3) 0.0228(4) 0.1424(2) 0.156(3) Uani 0.877(5) 1 d . . P A 1
C12 C 1.0835(4) 0.4718(3) 0.43981(18) 0.0632(14) Uani 1 1 d . . . . .
H12A H 1.034801 0.510044 0.441334 0.095 Uiso 1 1 calc R U . . .
H12B H 1.136911 0.486442 0.420015 0.095 Uiso 1 1 calc R U . . .
H12C H 1.117235 0.458561 0.476011 0.095 Uiso 1 1 calc R U . . .
C26 C 1.3453(4) 0.2914(3) 0.3424(2) 0.0684(14) Uani 1 1 d . . . . .
H26A H 1.404189 0.271119 0.367347 0.103 Uiso 1 1 calc R U . . .
H26B H 1.353618 0.341776 0.341774 0.103 Uiso 1 1 calc R U . . .
H26C H 1.343687 0.272751 0.306690 0.103 Uiso 1 1 calc R U . . .
C24 C 1.2877(3) 0.0762(3) 0.53036(17) 0.0566(12) Uani 1 1 d . . . . .
H24A H 1.337099 0.044389 0.518519 0.085 Uiso 1 1 calc R U . . .
H24B H 1.271783 0.059696 0.564026 0.085 Uiso 1 1 calc R U . . .
H24C H 1.318994 0.122427 0.535475 0.085 Uiso 1 1 calc R U . . .
C65 C 0.5557(4) 0.3688(4) -0.00330(19) 0.0742(18) Uani 1 1 d . . . . .
C66 C 0.4708(4) 0.1165(4) -0.0009(2) 0.084(2) Uani 1 1 d . . . . .
C23 C 1.1341(4) 0.0089(2) 0.4847(2) 0.0647(14) Uani 1 1 d . . . . .
H23A H 1.184124 -0.026975 0.479409 0.097 Uiso 1 1 calc R U . . .
H23B H 1.074740 0.008867 0.454602 0.097 Uiso 1 1 calc R U . . .
H23C H 1.108900 -0.000401 0.517646 0.097 Uiso 1 1 calc R U . . .
C32 C 0.9428(4) 0.1184(4) 0.3272(3) 0.0822(19) Uani 1 1 d . . . . .
H32 H 0.994161 0.088880 0.317471 0.099 Uiso 1 1 calc R U . . .
F24 F 0.4843(5) 0.1184(3) -0.05117(15) 0.179(2) Uani 1 1 d . . . . .
C33 C 0.9161(5) 0.1802(5) 0.2997(2) 0.088(2) Uani 1 1 d . . . . .
H33 H 0.949929 0.192527 0.271454 0.105 Uiso 1 1 calc R U . . .
C28 C 0.7112(4) 0.2534(3) 0.3700(3) 0.100(2) Uani 1 1 d . . . . .
H28A H 0.643170 0.246040 0.346496 0.150 Uiso 1 1 calc R U . . .
H28B H 0.733584 0.301336 0.366763 0.150 Uiso 1 1 calc R U . . .
H28C H 0.705127 0.244294 0.406889 0.150 Uiso 1 1 calc R U . . .
F16A F 0.7604(13) -0.0121(9) 0.1780(8) 0.018(4) Uiso 0.123(5) 1 d . . P A 2
F18A F 0.7888(15) 0.0732(10) 0.1395(7) 0.028(5) Uiso 0.123(5) 1 d . . P A 2
F17A F 0.8669(12) 0.0439(10) 0.2183(7) 0.022(5) Uiso 0.123(5) 1 d . . P A 2
F6A F 0.0497(6) 0.1276(11) 0.1489(9) 0.064(7) Uiso 0.123(5) 1 d D . P A 2
F5A F 0.1945(15) 0.0793(9) 0.1406(7) 0.053(7) Uiso 0.123(5) 1 d D . P A 2
F4A F 0.146(2) 0.0776(11) 0.2161(7) 0.25(3) Uiso 0.123(5) 1 d D . 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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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'
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
C1 Fe1 C34 147.04(18) . . ?
C1 Fe1 C33 146.04(18) . . ?
C34 Fe1 C33 37.5(2) . . ?
C1 Fe1 C30 132.50(15) . . ?
C34 Fe1 C30 68.91(18) . . ?
C33 Fe1 C30 80.90(19) . . ?
C1 Fe1 C31 131.43(17) . . ?
C34 Fe1 C31 81.36(19) . . ?
C33 Fe1 C31 68.5(2) . . ?
C30 Fe1 C31 38.01(18) . . ?
C1 Fe1 C32 137.81(18) . . ?
C34 Fe1 C32 68.3(2) . . ?
C33 Fe1 C32 37.9(2) . . ?
C30 Fe1 C32 68.3(2) . . ?
C31 Fe1 C32 37.8(2) . . ?
C1 Fe1 C29 139.69(16) . . ?
C34 Fe1 C29 38.34(19) . . ?
C33 Fe1 C29 68.4(2) . . ?
C30 Fe1 C29 38.12(17) . . ?
C31 Fe1 C29 68.85(19) . . ?
C32 Fe1 C29 81.08(19) . . ?
C1 N1 C2 110.9(3) . . ?
C1 N1 C4 122.2(3) . . ?
C2 N1 C4 126.5(3) . . ?
C1 N2 C3 111.4(3) . . ?
C1 N2 C21 120.5(3) . . ?
C3 N2 C21 128.1(3) . . ?
C39 C40 C35 122.7(3) . . ?
C39 C40 H40 118.7 . . ?
C35 C40 H40 118.7 . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 C42 117.8(3) . . ?
C40 C39 C42 122.1(3) . . ?
C45 C44 C43 122.3(3) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C46 C47 C48 120.5(3) . . ?
C46 C47 C50 120.8(3) . . ?
C48 C47 C50 118.6(3) . . ?
C44 C43 C48 115.3(3) . . ?
C44 C43 B026 124.4(3) . . ?
C48 C43 B026 120.0(3) . . ?
C56 C51 C52 115.0(3) . . ?
C56 C51 B026 121.8(3) . . ?
C52 C51 B026 123.1(3) . . ?
C17 C21 C011 123.4(3) . . ?
C17 C21 N2 118.8(3) . . ?
C011 C21 N2 117.7(3) . . ?
C37 C38 C39 118.8(3) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C47 C48 C43 122.7(3) . . ?
C47 C48 H48 118.6 . . ?
C43 C48 H48 118.6 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 C41 120.0(3) . . ?
C36 C37 C41 119.4(3) . . ?
C37 C36 C35 122.2(3) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C55 C56 C51 123.1(3) . . ?
C55 C56 H56 118.5 . . ?
C51 C56 H56 118.5 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 C58 119.2(3) . . ?
C56 C55 C58 120.4(3) . . ?
C40 C35 C36 115.5(3) . . ?
C40 C35 B026 121.8(3) . . ?
C36 C35 B026 122.3(3) . . ?
N2 C1 N1 104.2(3) . . ?
N2 C1 Fe1 125.3(3) . . ?
N1 C1 Fe1 130.5(2) . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 C49 119.7(3) . . ?
C44 C45 C49 119.3(3) . . ?
C5 C4 C9 123.5(3) . . ?
C5 C4 N1 117.7(3) . . ?
C9 C4 N1 118.8(3) . . ?
C8 C9 C4 116.4(3) . . ?
C8 C9 C13 121.3(3) . . ?
C4 C9 C13 122.2(3) . . ?
C20 C011 C21 116.5(4) . . ?
C20 C011 C25 120.4(3) . . ?
C21 C011 C25 123.1(3) . . ?
C9 C13 C15 113.0(3) . . ?
C9 C13 C14 112.0(3) . . ?
C15 C13 C14 110.2(3) . . ?
C9 C13 H13 107.1 . . ?
C15 C13 H13 107.1 . . ?
C14 C13 H13 107.1 . . ?
C54 C53 C52 120.7(3) . . ?
C54 C53 C57 120.1(3) . . ?
C52 C53 C57 119.2(3) . . ?
F11 C50 F12 106.1(3) . . ?
F11 C50 F10 106.0(3) . . ?
F12 C50 F10 106.1(3) . . ?
F11 C50 C47 112.3(3) . . ?
F12 C50 C47 113.4(3) . . ?
F10 C50 C47 112.5(3) . . ?
C53 C52 C51 122.6(3) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C2 C3 N2 106.7(3) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C18 C17 C21 117.0(4) . . ?
C18 C17 C22 120.7(4) . . ?
C21 C17 C22 122.3(3) . . ?
C45 C46 C47 118.1(3) . . ?
C45 C46 H46 121.0 . . ?
C47 C46 H46 121.0 . . ?
C64 C59 C60 116.4(3) . . ?
C64 C59 B026 120.4(4) . . ?
C60 C59 B026 123.1(3) . . ?
F1 C42 F2 107.6(3) . . ?
F1 C42 F3 105.5(3) . . ?
F2 C42 F3 103.2(3) . . ?
F1 C42 C39 113.9(3) . . ?
F2 C42 C39 114.3(3) . . ?
F3 C42 C39 111.4(3) . . ?
C53 C54 C55 118.4(3) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
C6 C5 C4 117.2(3) . . ?
C6 C5 C10 120.5(3) . . ?
C4 C5 C10 122.2(3) . . ?
C3 C2 N1 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C7 C8 C9 121.5(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
F5 C41 F4 108.8(4) . . ?
F5 C41 F6 104.8(4) . . ?
F4 C41 F6 102.2(4) . . ?
F6A C41 F5A 94.3(4) . . ?
F6A C41 F4A 94.3(4) . . ?
F5A C41 F4A 93.6(4) . . ?
F5 C41 C37 112.6(4) . . ?
F4 C41 C37 114.5(3) . . ?
F6 C41 C37 113.0(4) . . ?
F6A C41 C37 118.0(10) . . ?
F5A C41 C37 108.9(9) . . ?
F4A C41 C37 137.9(11) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
F8 C49 F7 104.0(3) . . ?
F8 C49 F9 106.4(4) . . ?
F7 C49 F9 104.9(4) . . ?
F8 C49 C45 112.5(4) . . ?
F7 C49 C45 114.6(3) . . ?
F9 C49 C45 113.6(3) . . ?
C59 C60 C61 121.6(4) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
F15 C58 F13 106.6(3) . . ?
F15 C58 F14 105.0(3) . . ?
F13 C58 F14 105.3(3) . . ?
F15 C58 C55 111.9(3) . . ?
F13 C58 C55 114.4(3) . . ?
F14 C58 C55 112.8(3) . . ?
C24 C22 C23 109.2(4) . . ?
C24 C22 C17 110.4(3) . . ?
C23 C22 C17 112.4(4) . . ?
C24 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
C17 C22 H22 108.2 . . ?
C19 C20 C011 121.8(4) . . ?
C19 C20 H20 119.1 . . ?
C011 C20 H20 119.1 . . ?
C5 C10 C12 109.4(3) . . ?
C5 C10 C11 112.5(3) . . ?
C12 C10 C11 110.8(4) . . ?
C5 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C27 C25 C011 111.9(3) . . ?
C27 C25 C26 109.5(3) . . ?
C011 C25 C26 110.9(4) . . ?
C27 C25 H25 108.1 . . ?
C011 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C62 C61 C60 120.3(5) . . ?
C62 C61 C65 119.4(4) . . ?
C60 C61 C65 120.3(5) . . ?
C63 C64 C59 122.8(4) . . ?
C63 C64 H64 118.6 . . ?
C59 C64 H64 118.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F16A C57 F17A 97.7(11) . . ?
F17 C57 F18 107.1(5) . . ?
F17 C57 F16 105.4(5) . . ?
F18 C57 F16 105.0(5) . . ?
F16A C57 F18A 100.2(12) . . ?
F17A C57 F18A 108.6(12) . . ?
F16A C57 C53 117.4(8) . . ?
F17 C57 C53 113.9(4) . . ?
F17A C57 C53 115.7(8) . . ?
F18 C57 C53 112.0(4) . . ?
F16 C57 C53 112.7(4) . . ?
F18A C57 C53 114.8(8) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 C66 118.2(5) . . ?
C62 C63 C66 121.8(5) . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 Fe1 71.2(3) . . ?
C29 C30 Fe1 71.3(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
Fe1 C30 H30 130.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C61 C62 C63 118.8(4) . . ?
C61 C62 H62 120.6 . . ?
C63 C62 H62 120.6 . . ?
C35 B026 C43 113.3(3) . . ?
C35 B026 C51 111.9(3) . . ?
C43 B026 C51 104.5(3) . . ?
C35 B026 C59 104.3(3) . . ?
C43 B026 C59 112.6(3) . . ?
C51 B026 C59 110.4(3) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C29 C34 118.9(5) . . ?
C30 C29 C28 120.9(5) . . ?
C34 C29 C28 120.2(5) . . ?
C30 C29 Fe1 70.6(2) . . ?
C34 C29 Fe1 70.2(3) . . ?
C28 C29 Fe1 128.8(3) . . ?
C33 C34 C29 120.2(5) . . ?
C33 C34 Fe1 71.3(3) . . ?
C29 C34 Fe1 71.5(2) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
Fe1 C34 H34 129.8 . . ?
C32 C31 C30 119.6(5) . . ?
C32 C31 Fe1 71.2(3) . . ?
C30 C31 Fe1 70.8(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
Fe1 C31 H31 130.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F21 C65 F19 106.8(6) . . ?
F21 C65 F20 104.4(4) . . ?
F19 C65 F20 106.5(5) . . ?
F21 C65 C61 113.6(4) . . ?
F19 C65 C61 113.6(4) . . ?
F20 C65 C61 111.2(5) . . ?
F23 C66 F22 108.8(7) . . ?
F23 C66 F24 108.5(5) . . ?
F22 C66 F24 98.8(5) . . ?
F23 C66 C63 115.3(4) . . ?
F22 C66 C63 112.4(4) . . ?
F24 C66 C63 111.8(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C32 C33 119.9(6) . . ?
C31 C32 Fe1 71.0(3) . . ?
C33 C32 Fe1 70.5(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
Fe1 C32 H32 131.2 . . ?
C34 C33 C32 120.9(5) . . ?
C34 C33 Fe1 71.2(3) . . ?
C32 C33 Fe1 71.6(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
Fe1 C33 H33 130.3 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.034(4) . ?
Fe1 C34 2.139(4) . ?
Fe1 C33 2.141(5) . ?
Fe1 C30 2.148(4) . ?
Fe1 C31 2.153(5) . ?
Fe1 C32 2.155(5) . ?
Fe1 C29 2.156(4) . ?
F10 C50 1.353(4) . ?
F11 C50 1.345(4) . ?
F12 C50 1.350(4) . ?
F2 C42 1.326(4) . ?
F14 C58 1.337(5) . ?
F13 C58 1.332(4) . ?
F15 C58 1.331(4) . ?
F4 C41 1.314(5) . ?
F7 C49 1.311(4) . ?
N1 C1 1.368(4) . ?
N1 C2 1.383(4) . ?
N1 C4 1.455(4) . ?
N2 C1 1.350(4) . ?
N2 C3 1.386(4) . ?
N2 C21 1.457(4) . ?
F21 C65 1.309(5) . ?
F1 C42 1.300(4) . ?
F3 C42 1.354(4) . ?
F6 C41 1.339(5) . ?
C40 C39 1.393(5) . ?
C40 C35 1.401(5) . ?
C40 H40 0.9500 . ?
C39 C38 1.392(5) . ?
C39 C42 1.489(5) . ?
C44 C45 1.391(5) . ?
C44 C43 1.395(5) . ?
C44 H44 0.9500 . ?
C47 C46 1.385(5) . ?
C47 C48 1.386(5) . ?
C47 C50 1.492(5) . ?
F8 C49 1.311(5) . ?
C43 C48 1.405(5) . ?
C43 B026 1.644(5) . ?
C51 C56 1.398(5) . ?
C51 C52 1.400(5) . ?
C51 B026 1.645(6) . ?
C21 C17 1.393(5) . ?
C21 C011 1.404(5) . ?
C38 C37 1.378(5) . ?
C38 H38 0.9500 . ?
F9 C49 1.318(5) . ?
C48 H48 0.9500 . ?
C37 C36 1.399(5) . ?
C37 C41 1.481(5) . ?
C36 C35 1.403(5) . ?
C36 H36 0.9500 . ?
C56 C55 1.384(5) . ?
C56 H56 0.9500 . ?
C55 C54 1.384(5) . ?
C55 C58 1.486(5) . ?
C35 B026 1.642(5) . ?
C45 C46 1.382(5) . ?
C45 C49 1.491(5) . ?
C4 C5 1.399(5) . ?
C4 C9 1.405(5) . ?
C9 C8 1.395(5) . ?
C9 C13 1.520(5) . ?
C011 C20 1.389(5) . ?
C011 C25 1.524(6) . ?
C13 C15 1.525(5) . ?
C13 C14 1.532(5) . ?
C13 H13 1.0000 . ?
F20 C65 1.342(5) . ?
C53 C54 1.380(5) . ?
C53 C52 1.387(5) . ?
C53 C57 1.508(5) . ?
F22 C66 1.289(6) . ?
C52 H52 0.9500 . ?
C3 C2 1.346(5) . ?
C3 H3 0.9500 . ?
C17 C18 1.388(5) . ?
C17 C22 1.531(5) . ?
C46 H46 0.9500 . ?
C59 C64 1.391(5) . ?
C59 C60 1.401(5) . ?
C59 B026 1.647(5) . ?
C54 H54 0.9500 . ?
C5 C6 1.391(5) . ?
C5 C10 1.524(5) . ?
F5 C41 1.311(5) . ?
F17 C57 1.273(5) . ?
C2 H2 0.9500 . ?
C8 C7 1.376(5) . ?
C8 H8 0.9500 . ?
C41 F6A 1.462(5) . ?
C41 F5A 1.474(5) . ?
C41 F4A 1.475(5) . ?
C6 C7 1.389(5) . ?
C6 H6 0.9500 . ?
C60 C61 1.403(5) . ?
C60 H60 0.9500 . ?
C22 C24 1.517(6) . ?
C22 C23 1.527(6) . ?
C22 H22 1.0000 . ?
F19 C65 1.320(7) . ?
C20 C19 1.375(6) . ?
C20 H20 0.9500 . ?
C10 C12 1.528(6) . ?
C10 C11 1.533(5) . ?
C10 H10 1.0000 . ?
F23 C66 1.245(6) . ?
C25 C27 1.521(6) . ?
C25 C26 1.543(5) . ?
C25 H25 1.0000 . ?
C18 C19 1.384(6) . ?
C18 H18 0.9500 . ?
C61 C62 1.391(7) . ?
C61 C65 1.493(7) . ?
C64 C63 1.391(5) . ?
C64 H64 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C57 F16A 1.233(17) . ?
C57 F17A 1.288(16) . ?
C57 F18 1.289(6) . ?
C57 F16 1.305(5) . ?
C57 F18A 1.362(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19 0.9500 . ?
C63 C62 1.393(7) . ?
C63 C66 1.483(7) . ?
C7 H7 0.9500 . ?
C30 C31 1.400(7) . ?
C30 C29 1.406(6) . ?
C30 H30 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C62 H62 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C34 1.410(7) . ?
C29 C28 1.489(7) . ?
C34 C33 1.375(8) . ?
C34 H34 0.9500 . ?
C31 C32 1.395(8) . ?
C31 H31 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C66 F24 1.334(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C32 C33 1.395(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
