#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/36/4123682.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_4123682
loop_
_publ_author_name
'Lipschutz, Michael I.'
'Chantarojsiri, Teera'
'Dong, Yuyang'
'Tilley, T. Don'
_publ_section_title
;
 Synthesis, characterization, and alkyne trimerization catalysis of a
 heteroleptic two-coordinate fe(i) complex.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6366
_journal_page_last               6372
_journal_paper_doi               10.1021/jacs.5b02504
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C42 H62 Fe K N3 Si'
_chemical_formula_weight         731.99
_chemical_name_common            Compound5
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.689(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0373(5)
_cell_length_b                   23.9854(9)
_cell_length_c                   18.3141(8)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.43
_cell_volume                     4730.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Ortep32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37820
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_correction_T_min  0.9512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0664P)²+7.9084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                7037
_reflns_number_total             8622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b02504_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4123681--4123684.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4123682
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6386(3) 0.32419(11) 0.80980(15) 0.0197(6) Uani 1 1 d .
C2 C 0.5563(3) 0.40452(13) 0.84739(17) 0.0292(7) Uani 1 1 d .
H2 H 0.5159 0.4397 0.8449 0.035 Uiso 1 1 calc R
C3 C 0.6031(3) 0.37506(13) 0.90900(17) 0.0286(7) Uani 1 1 d .
H3 H 0.6027 0.3853 0.9591 0.034 Uiso 1 1 calc R
C4 C 0.7104(3) 0.28434(12) 0.93883(15) 0.0205(6) Uani 1 1 d .
C5 C 0.6322(3) 0.24513(12) 0.96547(16) 0.0228(6) Uani 1 1 d .
C6 C 0.6901(3) 0.20559(12) 1.01956(16) 0.0268(7) Uani 1 1 d .
H6 H 0.6411 0.1787 1.0379 0.032 Uiso 1 1 calc R
C7 C 0.8206(3) 0.20605(13) 1.04636(16) 0.0286(7) Uani 1 1 d .
H7 H 0.8582 0.1796 1.0830 0.034 Uiso 1 1 calc R
C8 C 0.8954(3) 0.24525(13) 1.01943(16) 0.0274(7) Uani 1 1 d .
H8 H 0.9827 0.2448 1.0384 0.033 Uiso 1 1 calc R
C9 C 0.8431(3) 0.28529(12) 0.96465(15) 0.0232(6) Uani 1 1 d .
C10 C 0.9230(3) 0.32746(15) 0.93544(18) 0.0329(7) Uani 1 1 d .
H10 H 0.8869 0.3328 0.8808 0.039 Uiso 1 1 calc R
C11 C 0.9228(4) 0.38363(15) 0.9732(2) 0.0459(9) Uani 1 1 d .
H11A H 0.8370 0.3964 0.9682 0.069 Uiso 1 1 calc R
H11B H 0.9687 0.4106 0.9496 0.069 Uiso 1 1 calc R
H11C H 0.9626 0.3802 1.0264 0.069 Uiso 1 1 calc R
C12 C 1.0578(3) 0.30747(18) 0.9438(2) 0.0457(9) Uani 1 1 d .
H12A H 1.0991 0.3302 0.9120 0.069 Uiso 1 1 calc R
H12B H 1.0581 0.2683 0.9286 0.069 Uiso 1 1 calc R
H12C H 1.1021 0.3112 0.9962 0.069 Uiso 1 1 calc R
C13 C 0.4920(3) 0.24759(14) 0.94008(18) 0.0323(7) Uani 1 1 d .
H13 H 0.4710 0.2653 0.8894 0.039 Uiso 1 1 calc R
C14 C 0.4303(4) 0.19014(17) 0.9346(2) 0.0479(10) Uani 1 1 d .
H14A H 0.4691 0.1656 0.9036 0.072 Uiso 1 1 calc R
H14B H 0.3416 0.1939 0.9120 0.072 Uiso 1 1 calc R
H14C H 0.4407 0.1741 0.9849 0.072 Uiso 1 1 calc R
C15 C 0.4366(3) 0.28358(18) 0.9938(2) 0.0506(10) Uani 1 1 d .
H15A H 0.4601 0.2680 1.0445 0.076 Uiso 1 1 calc R
H15B H 0.3459 0.2840 0.9775 0.076 Uiso 1 1 calc R
H15C H 0.4684 0.3217 0.9939 0.076 Uiso 1 1 calc R
C16 C 0.5468(3) 0.39274(11) 0.71171(15) 0.0201(6) Uani 1 1 d .
C17 C 0.4289(3) 0.38097(12) 0.66874(16) 0.0239(6) Uani 1 1 d .
C18 C 0.4001(3) 0.40166(14) 0.59599(18) 0.0322(7) Uani 1 1 d .
H18 H 0.3205 0.3945 0.5651 0.039 Uiso 1 1 calc R
C19 C 0.4852(3) 0.43243(13) 0.56794(18) 0.0340(8) Uani 1 1 d .
H19 H 0.4638 0.4462 0.5181 0.041 Uiso 1 1 calc R
C20 C 0.6004(3) 0.44315(13) 0.61164(18) 0.0329(8) Uani 1 1 d .
H20 H 0.6583 0.4640 0.5912 0.040 Uiso 1 1 calc R
C21 C 0.6349(3) 0.42434(12) 0.68480(17) 0.0245(6) Uani 1 1 d .
C22 C 0.7612(3) 0.43749(14) 0.7337(2) 0.0337(8) Uani 1 1 d .
H22 H 0.7599 0.4256 0.7859 0.040 Uiso 1 1 calc R
C23 C 0.8633(3) 0.40554(16) 0.7097(2) 0.0440(9) Uani 1 1 d .
H23A H 0.8478 0.3655 0.7127 0.066 Uiso 1 1 calc R
H23B H 0.9432 0.4148 0.7428 0.066 Uiso 1 1 calc R
H23C H 0.8653 0.4155 0.6581 0.066 Uiso 1 1 calc R
C24 C 0.7882(4) 0.49978(16) 0.7357(3) 0.0682(15) Uani 1 1 d .
H24A H 0.8691 0.5069 0.7691 0.102 Uiso 1 1 calc R
H24B H 0.7235 0.5197 0.7542 0.102 Uiso 1 1 calc R
H24C H 0.7894 0.5128 0.6852 0.102 Uiso 1 1 calc R
C25 C 0.3345(3) 0.34702(13) 0.69948(18) 0.0294(7) Uani 1 1 d .
H25 H 0.3738 0.3348 0.7515 0.035 Uiso 1 1 calc R
C26 C 0.2926(5) 0.2957(2) 0.6522(3) 0.0760(16) Uani 1 1 d .
H26A H 0.2341 0.2743 0.6744 0.114 Uiso 1 1 calc R
H26B H 0.3649 0.2725 0.6502 0.114 Uiso 1 1 calc R
H26C H 0.2518 0.3072 0.6014 0.114 Uiso 1 1 calc R
C27 C 0.2208(4) 0.3820(2) 0.7022(3) 0.0778(16) Uani 1 1 d .
H27A H 0.2464 0.4155 0.7324 0.117 Uiso 1 1 calc R
H27B H 0.1635 0.3602 0.7248 0.117 Uiso 1 1 calc R
H27C H 0.1793 0.3929 0.6513 0.117 Uiso 1 1 calc R
C28 C 0.7951(3) 0.14706(11) 0.78509(15) 0.0180(6) Uani 1 1 d .
C29 C 0.6776(3) 0.13102(12) 0.74175(16) 0.0231(6) Uani 1 1 d .
C30 C 0.6555(3) 0.13051(13) 0.66414(17) 0.0295(7) Uani 1 1 d .
H30 H 0.5764 0.1192 0.6362 0.035 Uiso 1 1 calc R
C31 C 0.7463(3) 0.14605(13) 0.62651(17) 0.0307(7) Uani 1 1 d .
H31 H 0.7304 0.1448 0.5734 0.037 Uiso 1 1 calc R
C32 C 0.8593(3) 0.16325(12) 0.66733(16) 0.0253(6) Uani 1 1 d .
H32 H 0.9217 0.1741 0.6418 0.030 Uiso 1 1 calc R
C33 C 0.8854(3) 0.16527(11) 0.74535(16) 0.0201(6) Uani 1 1 d .
C34 C 1.0096(3) 0.18841(13) 0.78589(17) 0.0262(7) Uani 1 1 d .
H34 H 1.0141 0.1858 0.8409 0.031 Uiso 1 1 calc R
C35 C 1.1187(3) 0.1559(2) 0.7686(3) 0.0582(12) Uani 1 1 d .
H35A H 1.1138 0.1170 0.7838 0.087 Uiso 1 1 calc R
H35B H 1.1967 0.1723 0.7961 0.087 Uiso 1 1 calc R
H35C H 1.1155 0.1576 0.7147 0.087 Uiso 1 1 calc R
C36 C 1.0196(4) 0.25008(15) 0.76583(19) 0.0395(8) Uani 1 1 d .
H36A H 1.0104 0.2538 0.7116 0.059 Uiso 1 1 calc R
H36B H 1.1009 0.2645 0.7915 0.059 Uiso 1 1 calc R
H36C H 0.9540 0.2713 0.7816 0.059 Uiso 1 1 calc R
C37 C 0.5761(3) 0.11224(15) 0.77959(18) 0.0331(7) Uani 1 1 d .
H37 H 0.6044 0.1205 0.8342 0.040 Uiso 1 1 calc R
C38 C 0.5537(4) 0.04961(16) 0.7717(2) 0.0514(10) Uani 1 1 d .
H38A H 0.5208 0.0404 0.7189 0.077 Uiso 1 1 calc R
H38B H 0.4937 0.0384 0.8012 0.077 Uiso 1 1 calc R
H38C H 0.6321 0.0298 0.7898 0.077 Uiso 1 1 calc R
C39 C 0.4555(4) 0.1442(2) 0.7513(2) 0.0553(11) Uani 1 1 d .
H39A H 0.4700 0.1841 0.7610 0.083 Uiso 1 1 calc R
H39B H 0.3923 0.1310 0.7772 0.083 Uiso 1 1 calc R
H39C H 0.4267 0.1381 0.6973 0.083 Uiso 1 1 calc R
C40 C 1.0460(3) 0.10671(15) 0.9739(2) 0.0393(8) Uani 1 1 d .
H40A H 1.1038 0.1190 0.9435 0.059 Uiso 1 1 calc R
H40B H 1.0800 0.0738 1.0031 0.059 Uiso 1 1 calc R
H40C H 1.0345 0.1368 1.0080 0.059 Uiso 1 1 calc R
C41 C 0.7955(3) 0.05674(13) 0.97233(18) 0.0343(8) Uani 1 1 d .
H41A H 0.7781 0.0848 1.0076 0.051 Uiso 1 1 calc R
H41B H 0.8404 0.0254 1.0002 0.051 Uiso 1 1 calc R
H41C H 0.7171 0.0434 0.9411 0.051 Uiso 1 1 calc R
C42 C 0.9229(4) 0.03292(14) 0.84587(19) 0.0380(8) Uani 1 1 d .
H42A H 0.8438 0.0200 0.8151 0.057 Uiso 1 1 calc R
H42B H 0.9659 0.0016 0.8749 0.057 Uiso 1 1 calc R
H42C H 0.9747 0.0480 0.8134 0.057 Uiso 1 1 calc R
N1 N 0.8214(2) 0.14503(9) 0.86309(12) 0.0192(5) Uani 1 1 d .
N2 N 0.6527(2) 0.32649(9) 0.88575(13) 0.0204(5) Uani 1 1 d .
N3 N 0.5785(2) 0.37349(10) 0.78787(13) 0.0200(5) Uani 1 1 d .
Si1 Si 0.89275(8) 0.08870(3) 0.91130(4) 0.02317(19) Uani 1 1 d .
K1 K 0.68992(6) 0.25831(3) 0.68887(4) 0.02779(17) Uani 1 1 d .
Fe1 Fe 0.77809(4) 0.204968(17) 0.92567(2) 0.02135(13) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
N2 C1 N3 101.7(2) . .
N2 C1 K1 143.92(19) . .
N3 C1 K1 114.35(18) . .
C3 C2 N3 106.1(3) . .
C3 C2 H2 126.9 . .
N3 C2 H2 126.9 . .
C2 C3 N2 106.8(3) . .
C2 C3 H3 126.6 . .
N2 C3 H3 126.6 . .
C5 C4 C9 123.0(3) . .
C5 C4 N2 118.5(2) . .
C9 C4 N2 118.4(3) . .
C5 C4 Fe1 72.34(16) . .
C9 C4 Fe1 71.72(16) . .
N2 C4 Fe1 132.63(19) . .
C6 C5 C4 117.7(3) . .
C6 C5 C13 120.9(3) . .
C4 C5 C13 121.4(3) . .
C6 C5 Fe1 71.29(17) . .
C4 C5 Fe1 67.96(16) . .
C13 C5 Fe1 135.1(2) . .
C7 C6 C5 120.3(3) . .
C7 C6 Fe1 70.97(17) . .
C5 C6 Fe1 70.10(16) . .
C7 C6 K1 83.10(17) . 4_566
C5 C6 K1 113.42(18) . 4_566
Fe1 C6 K1 150.11(14) . 4_566
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
Fe1 C6 H6 132.0 . .
K1 C6 H6 73.8 4_566 .
C8 C7 C6 120.9(3) . .
C8 C7 Fe1 70.23(17) . .
C6 C7 Fe1 70.66(17) . .
C8 C7 K1 119.12(19) . 4_566
C6 C7 K1 72.16(17) . 4_566
Fe1 C7 K1 139.98(13) . 4_566
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
Fe1 C7 H7 132.7 . .
K1 C7 H7 79.5 4_566 .
C7 C8 C9 121.4(3) . .
C7 C8 Fe1 71.46(18) . .
C9 C8 Fe1 69.95(16) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
Fe1 C8 H8 132.4 . .
C8 C9 C4 116.7(3) . .
C8 C9 C10 121.6(3) . .
C4 C9 C10 121.7(3) . .
C8 C9 Fe1 71.23(18) . .
C4 C9 Fe1 68.32(16) . .
C10 C9 Fe1 131.8(2) . .
C9 C10 C11 111.9(3) . .
C9 C10 C12 112.5(3) . .
C11 C10 C12 109.3(3) . .
C9 C10 H10 107.7 . .
C11 C10 H10 107.7 . .
C12 C10 H10 107.7 . .
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 . .
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 . .
C5 C13 C14 113.2(3) . .
C5 C13 C15 110.4(3) . .
C14 C13 C15 108.3(3) . .
C5 C13 H13 108.2 . .
C14 C13 H13 108.2 . .
C15 C13 H13 108.2 . .
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 . .
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 . .
C17 C16 C21 122.9(3) . .
C17 C16 N3 118.8(2) . .
C21 C16 N3 118.3(3) . .
C18 C17 C16 117.2(3) . .
C18 C17 C25 120.8(3) . .
C16 C17 C25 121.9(3) . .
C19 C18 C17 121.1(3) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C20 C19 C18 120.2(3) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C19 C20 C21 121.7(3) . .
C19 C20 H20 119.1 . .
C21 C20 H20 119.1 . .
C20 C21 C16 116.8(3) . .
C20 C21 C22 121.7(3) . .
C16 C21 C22 121.5(3) . .
C23 C22 C21 111.8(3) . .
C23 C22 C24 110.6(3) . .
C21 C22 C24 111.6(3) . .
C23 C22 H22 107.5 . .
C21 C22 H22 107.5 . .
C24 C22 H22 107.5 . .
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 . .
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 . .
C26 C25 C27 108.5(4) . .
C26 C25 C17 111.7(3) . .
C27 C25 C17 110.7(3) . .
C26 C25 H25 108.6 . .
C27 C25 H25 108.6 . .
C17 C25 H25 108.6 . .
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 . .
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 . .
N1 C28 C29 121.6(2) . .
N1 C28 C33 121.5(2) . .
C29 C28 C33 117.0(2) . .
N1 C28 K1 123.39(17) . .
C29 C28 K1 75.31(16) . .
C33 C28 K1 71.32(15) . .
C30 C29 C28 120.6(3) . .
C30 C29 C37 119.1(3) . .
C28 C29 C37 120.3(3) . .
C30 C29 K1 73.12(17) . .
C28 C29 K1 79.45(16) . .
C37 C29 K1 120.4(2) . .
C31 C30 C29 121.6(3) . .
C31 C30 K1 74.27(18) . .
C29 C30 K1 81.59(18) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
K1 C30 H30 115.3 . .
C32 C31 C30 118.7(3) . .
C32 C31 K1 76.43(18) . .
C30 C31 K1 79.73(19) . .
C32 C31 H31 120.6 . .
C30 C31 H31 120.6 . .
K1 C31 H31 113.9 . .
C31 C32 C33 121.9(3) . .
C31 C32 K1 77.50(18) . .
C33 C32 K1 80.49(17) . .
C31 C32 H32 119.1 . .
C33 C32 H32 119.1 . .
K1 C32 H32 113.1 . .
C32 C33 C28 120.1(3) . .
C32 C33 C34 118.4(3) . .
C28 C33 C34 121.4(2) . .
C32 C33 K1 73.32(16) . .
C28 C33 K1 83.02(16) . .
C34 C33 K1 112.72(18) . .
C33 C34 C35 112.5(3) . .
C33 C34 C36 110.0(3) . .
C35 C34 C36 109.9(3) . .
C33 C34 H34 108.1 . .
C35 C34 H34 108.1 . .
C36 C34 H34 108.1 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C29 C37 C38 111.8(3) . .
C29 C37 C39 112.0(3) . .
C38 C37 C39 110.6(3) . .
C29 C37 H37 107.4 . .
C38 C37 H37 107.4 . .
C39 C37 H37 107.4 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
Si1 C40 H40A 109.5 . .
Si1 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
Si1 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
Si1 C41 H41A 109.5 . .
Si1 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
Si1 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
Si1 C42 H42A 109.5 . .
Si1 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
Si1 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C28 N1 Si1 121.70(18) . .
C28 N1 Fe1 123.38(18) . .
Si1 N1 Fe1 114.92(12) . .
C1 N2 C3 112.3(2) . .
C1 N2 C4 126.1(2) . .
C3 N2 C4 121.5(2) . .
C1 N3 C2 113.0(2) . .
C1 N3 C16 124.1(2) . .
C2 N3 C16 122.9(2) . .
N1 Si1 C42 111.13(14) . .
N1 Si1 C40 112.69(14) . .
C42 Si1 C40 107.03(17) . .
N1 Si1 C41 111.83(14) . .
C42 Si1 C41 107.13(16) . .
C40 Si1 C41 106.70(17) . .
C1 K1 C32 138.20(8) . .
C1 K1 C31 150.04(8) . .
C32 K1 C31 26.07(9) . .
C1 K1 C30 127.97(8) . .
C32 K1 C30 45.41(8) . .
C31 K1 C30 26.00(9) . .
C1 K1 C33 112.13(8) . .
C32 K1 C33 26.19(8) . .
C31 K1 C33 46.17(8) . .
C30 K1 C33 52.86(8) . .
C1 K1 C29 105.14(8) . .
C32 K1 C29 52.59(8) . .
C31 K1 C29 45.42(8) . .
C30 K1 C29 25.29(8) . .
C33 K1 C29 44.96(7) . .
C1 K1 C6 129.47(8) . 4_565
C32 K1 C6 86.90(8) . 4_565
C31 K1 C6 80.39(8) . 4_565
C30 K1 C6 98.66(8) . 4_565
C33 K1 C6 111.42(8) . 4_565
C29 K1 C6 123.67(8) . 4_565
C1 K1 C28 98.05(7) . .
C32 K1 C28 45.50(7) . .
C31 K1 C28 53.26(7) . .
C30 K1 C28 44.84(7) . .
C33 K1 C28 25.66(7) . .
C29 K1 C28 25.24(7) . .
C6 K1 C28 131.58(8) 4_565 .
C1 K1 C7 130.50(8) . 4_565
C32 K1 C7 73.00(8) . 4_565
C31 K1 C7 77.02(8) . 4_565
C30 K1 C7 101.37(8) . 4_565
C33 K1 C7 93.21(8) . 4_565
C29 K1 C7 121.99(8) . 4_565
C6 K1 C7 24.74(8) 4_565 4_565
C28 K1 C7 117.69(8) . 4_565
N1 Fe1 C4 151.50(10) . .
N1 Fe1 C9 138.90(11) . .
C4 Fe1 C9 39.96(11) . .
N1 Fe1 C5 145.89(11) . .
C4 Fe1 C5 39.70(11) . .
C9 Fe1 C5 72.57(11) . .
N1 Fe1 C8 128.12(11) . .
C4 Fe1 C8 70.31(11) . .
C9 Fe1 C8 38.82(11) . .
C5 Fe1 C8 83.76(11) . .
N1 Fe1 C6 133.02(11) . .
C4 Fe1 C6 70.38(11) . .
C9 Fe1 C6 84.46(11) . .
C5 Fe1 C6 38.61(11) . .
C8 Fe1 C6 69.85(12) . .
N1 Fe1 C7 125.55(10) . .
C4 Fe1 C7 82.70(11) . .
C9 Fe1 C7 70.32(11) . .
C5 Fe1 C7 69.85(11) . .
C8 Fe1 C7 38.31(12) . .
C6 Fe1 C7 38.36(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.366(4) .
C1 N3 1.372(4) .
C1 K1 2.877(3) .
C2 C3 1.335(4) .
C2 N3 1.386(4) .
C2 H2 0.9500 .
C3 N2 1.393(4) .
C3 H3 0.9500 .
C4 C5 1.432(4) .
C4 C9 1.437(4) .
C4 N2 1.449(4) .
C4 Fe1 2.078(3) .
C5 C6 1.418(4) .
C5 C13 1.517(4) .
C5 Fe1 2.137(3) .
C6 C7 1.416(5) .
C6 Fe1 2.152(3) .
C6 K1 3.220(3) 4_566
C6 H6 0.9500 .
C7 C8 1.410(5) .
C7 Fe1 2.157(3) .
C7 K1 3.358(3) 4_566
C7 H7 0.9500 .
C8 C9 1.417(4) .
C8 Fe1 2.140(3) .
C8 H8 0.9500 .
C9 C10 1.515(4) .
C9 Fe1 2.124(3) .
C10 C11 1.515(5) .
C10 C12 1.539(5) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.530(5) .
C13 C15 1.533(5) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.393(4) .
C16 C21 1.405(4) .
C16 N3 1.438(4) .
C17 C18 1.392(4) .
C17 C25 1.525(4) .
C18 C19 1.380(5) .
C18 H18 0.9500 .
C19 C20 1.370(5) .
C19 H19 0.9500 .
C20 C21 1.385(4) .
C20 H20 0.9500 .
C21 C22 1.515(5) .
C22 C23 1.506(5) .
C22 C24 1.522(5) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.517(6) .
C25 C27 1.520(5) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 N1 1.395(4) .
C28 C29 1.417(4) .
C28 C33 1.426(4) .
C28 K1 3.267(3) .
C29 C30 1.388(4) .
C29 C37 1.510(4) .
C29 K1 3.215(3) .
C30 C31 1.385(5) .
C30 K1 3.110(3) .
C30 H30 0.9500 .
C31 C32 1.370(4) .
C31 K1 3.042(3) .
C31 H31 0.9500 .
C32 C33 1.395(4) .
C32 K1 3.029(3) .
C32 H32 0.9500 .
C33 C34 1.514(4) .
C33 K1 3.118(3) .
C34 C35 1.525(5) .
C34 C36 1.534(5) .
C34 H34 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.524(5) .
C37 C39 1.525(5) .
C37 H37 1.0000 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 Si1 1.874(3) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 Si1 1.875(3) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 Si1 1.874(3) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
N1 Si1 1.709(2) .
N1 Fe1 1.962(2) .
K1 C6 3.220(3) 4_565
K1 C7 3.358(3) 4_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.016 0.500 0.000 391 67 ' '
2 0.009 1.000 0.500 391 67 ' '
3 0.321 0.423 0.400 13 1 ' '
4 0.321 0.077 0.900 13 1 ' '
5 0.679 0.923 0.100 13 1 ' '
6 0.679 0.577 0.600 13 1 ' '
