#------------------------------------------------------------------------------
#$Date: 2021-05-05 10:41:12 +0200 (Wed 05 de May de 2021) $
#$Revision: 264903 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/69/7706914.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_7706914
loop_
_publ_author_name
'Weller, Ruth'
'Müller, Igor'
'Duhayon, Carine'
'Sabo-Etienne, Sylviane'
'Bontemps, Sébastien'
'Werncke, C. Gunnar'
_publ_section_title
;
 Quasilinear 3d-metal(i) complexes
 [KM(N(Dipp)SiR₃)₂] (M = Cr-Co) - structural
 diversity, solution state behaviour and reactivity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4890
_journal_page_last               4903
_journal_paper_doi               10.1039/d1dt00121c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C30 H52 Fe K N2 Si2'
_chemical_formula_sum            'C30 H52 Fe K N2 Si2'
_chemical_formula_weight         591.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-02-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-24 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                115.309(2)
_cell_angle_beta                 91.001(2)
_cell_angle_gamma                110.473(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8776(6)
_cell_length_b                   14.0736(7)
_cell_length_c                   14.4037(7)
_cell_measurement_reflns_used    9122
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.999
_cell_measurement_theta_min      2.204
_cell_volume                     1999.11(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            72350
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.867
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1559 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.9209.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.386
_exptl_crystal_size_min          0.278
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0296
_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)+(0.0471P)²+0.8431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7064
_reflns_number_total             7861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00121c2.cif
_cod_data_source_block           3_kfe
_cod_depositor_comments
'Adding full bibliography for 7706910--7706927.cif.'
_cod_database_code               7706914
_shelx_shelxl_version_number     2017/1
_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_max   0.860
_shelx_estimated_absorpt_t_min   0.768
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00K(H00K)
2.c Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00C), C00P(H00D,H00O,H00P), C00Q(H00Q,H00R,H00S), C00R(H00T,
 H00U,H00V), C00S(H00W,H00X,H00Y), C00T(H00Z,H,HA), C00U(H00,HB,HC), C00V(H0AA,
 HD,HE), C00W(H1AA,HF,HG), C00X(H2AA,HH,HI), C00Y(H3AA,HJ,HK), C00Z(H4AA,HL,HM),
  C010(H01A,H01B,H01C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.29576(2) 0.34270(2) 0.68097(2) 0.01256(7) Uani 1 1 d . . . . .
Si2 Si 0.15021(4) 0.49713(3) 0.77641(3) 0.01451(9) Uani 1 1 d . . . . .
Si1 Si 0.48068(4) 0.26928(3) 0.75940(3) 0.01338(9) Uani 1 1 d . . . . .
K2 K 0.000000 0.000000 0.500000 0.04296(17) Uani 1 2 d S T P . .
N1 N 0.45104(11) 0.33302(10) 0.68810(9) 0.0137(2) Uani 1 1 d . . . . .
N2 N 0.14564(10) 0.36219(10) 0.69814(9) 0.0135(2) Uani 1 1 d . . . . .
C008 C 0.62890(13) 0.49883(13) 0.70241(12) 0.0159(3) Uani 1 1 d . . . . .
C009 C -0.03259(13) 0.22914(12) 0.55355(11) 0.0147(3) Uani 1 1 d . . . . .
C00A C 0.55575(13) 0.31952(12) 0.53980(11) 0.0150(3) Uani 1 1 d . . . . .
C00B C 0.54349(13) 0.38386(12) 0.64397(11) 0.0135(3) Uani 1 1 d . . . . .
C00C C 0.03215(12) 0.26682(12) 0.65520(11) 0.0130(3) Uani 1 1 d . . . . .
C00D C -0.02216(13) 0.20806(12) 0.71268(11) 0.0159(3) Uani 1 1 d . . . . .
C00E C 0.02487(14) 0.28079(13) 0.48377(12) 0.0182(3) Uani 1 1 d . . . . .
H00E H 0.099677 0.351061 0.527952 0.022 Uiso 1 1 calc R . . . .
C00F C 0.62173(14) 0.57412(13) 0.81357(12) 0.0189(3) Uani 1 1 d . . . . .
H00F H 0.549447 0.528160 0.832476 0.023 Uiso 1 1 calc R . . . .
C00G C 0.46331(14) 0.19843(13) 0.47021(12) 0.0180(3) Uani 1 1 d . . . . .
H00G H 0.404372 0.175742 0.513055 0.022 Uiso 1 1 calc R . . . .
C00H C 0.04216(14) 0.24057(13) 0.82068(12) 0.0192(3) Uani 1 1 d . . . . .
H00H H 0.124700 0.302930 0.837088 0.023 Uiso 1 1 calc R . . . .
C00I C 0.65266(14) 0.36841(14) 0.49968(12) 0.0205(3) Uani 1 1 d . . . . .
H00I H 0.661142 0.324166 0.430749 0.025 Uiso 1 1 calc R . . . .
C00J C 0.72345(14) 0.54424(14) 0.65798(13) 0.0209(3) Uani 1 1 d . . . . .
H00J H 0.780063 0.621381 0.697564 0.025 Uiso 1 1 calc R . . . .
C00K C 0.73696(15) 0.48011(15) 0.55807(13) 0.0245(3) Uani 1 1 d . . . . .
H00K H 0.802952 0.512094 0.529873 0.029 Uiso 1 1 calc R . . . .
C00L C -0.14869(14) 0.14031(13) 0.51506(12) 0.0190(3) Uani 1 1 d . . . . .
C00M C -0.13822(14) 0.11906(13) 0.67033(12) 0.0205(3) Uani 1 1 d . . . . .
C00N C -0.20224(14) 0.08555(14) 0.57284(13) 0.0227(3) Uani 1 1 d . . . . .
C00O C 0.46181(17) 0.34006(16) 0.89760(13) 0.0277(4) Uani 1 1 d . . . . .
H00A H 0.524943 0.418060 0.933870 0.042 Uiso 1 1 calc GR . . . .
H00B H 0.470073 0.296455 0.933287 0.042 Uiso 1 1 calc GR . . . .
H00C H 0.380520 0.342838 0.898238 0.042 Uiso 1 1 calc GR . . . .
C00P C -0.00850(15) 0.49463(15) 0.77595(15) 0.0288(4) Uani 1 1 d . . . . .
H00D H -0.050147 0.463848 0.703767 0.043 Uiso 1 1 calc GR . . . .
H00O H -0.003970 0.572580 0.817386 0.043 Uiso 1 1 calc GR . . . .
H00P H -0.054417 0.446154 0.806458 0.043 Uiso 1 1 calc GR . . . .
C00Q C 0.23475(17) 0.59971(14) 0.72648(14) 0.0290(4) Uani 1 1 d . . . . .
H00Q H 0.315528 0.597316 0.717860 0.044 Uiso 1 1 calc GR . . . .
H00R H 0.244850 0.677333 0.776677 0.044 Uiso 1 1 calc GR . . . .
H00S H 0.188093 0.578164 0.658793 0.044 Uiso 1 1 calc GR . . . .
C00R C -0.05888(17) 0.31635(17) 0.43691(16) 0.0331(4) Uani 1 1 d . . . . .
H00T H -0.132755 0.248870 0.392293 0.050 Uiso 1 1 calc GR . . . .
H00U H -0.015869 0.351354 0.394855 0.050 Uiso 1 1 calc GR . . . .
H00V H -0.082020 0.371763 0.493353 0.050 Uiso 1 1 calc GR . . . .
C00S C 0.37055(16) 0.11637(14) 0.70283(14) 0.0263(4) Uani 1 1 d . . . . .
H00W H 0.286433 0.111931 0.695412 0.039 Uiso 1 1 calc GR . . . .
H00X H 0.381801 0.084830 0.749504 0.039 Uiso 1 1 calc GR . . . .
H00Y H 0.385725 0.072259 0.633936 0.039 Uiso 1 1 calc GR . . . .
C00T C -0.02831(17) 0.28655(17) 0.90550(13) 0.0319(4) Uani 1 1 d . . . . .
H00Z H -0.036946 0.353228 0.905333 0.048 Uiso 1 1 calc GR . . . .
H H 0.016703 0.308955 0.974164 0.048 Uiso 1 1 calc GR . . . .
HA H -0.109740 0.226855 0.891218 0.048 Uiso 1 1 calc GR . . . .
C00U C 0.39056(17) 0.19387(16) 0.37874(15) 0.0338(4) Uani 1 1 d . . . . .
H00 H 0.347284 0.245014 0.405872 0.051 Uiso 1 1 calc GR . . . .
HB H 0.330979 0.115410 0.334918 0.051 Uiso 1 1 calc GR . . . .
HC H 0.446787 0.218268 0.336771 0.051 Uiso 1 1 calc GR . . . .
C00V C 0.73625(16) 0.61096(17) 0.89195(13) 0.0321(4) Uani 1 1 d . . . . .
H0AA H 0.746883 0.542954 0.886679 0.048 Uiso 1 1 calc GR . . . .
HD H 0.726834 0.655533 0.963137 0.048 Uiso 1 1 calc GR . . . .
HE H 0.808293 0.657953 0.876200 0.048 Uiso 1 1 calc GR . . . .
C00W C 0.06140(18) 0.13923(16) 0.82257(15) 0.0313(4) Uani 1 1 d . . . . .
H1AA H -0.018382 0.076982 0.807179 0.047 Uiso 1 1 calc GR . . . .
HF H 0.105852 0.163409 0.892034 0.047 Uiso 1 1 calc GR . . . .
HG H 0.109021 0.112484 0.769707 0.047 Uiso 1 1 calc GR . . . .
C00X C 0.60249(19) 0.67952(16) 0.82232(16) 0.0359(4) Uani 1 1 d . . . . .
H2AA H 0.672703 0.726534 0.804838 0.054 Uiso 1 1 calc GR . . . .
HH H 0.594941 0.724451 0.894081 0.054 Uiso 1 1 calc GR . . . .
HI H 0.527510 0.655010 0.773623 0.054 Uiso 1 1 calc GR . . . .
C00Y C 0.23021(17) 0.55862(15) 0.91481(13) 0.0299(4) Uani 1 1 d . . . . .
H3AA H 0.184760 0.511075 0.946310 0.045 Uiso 1 1 calc GR . . . .
HJ H 0.234269 0.636575 0.955102 0.045 Uiso 1 1 calc GR . . . .
HK H 0.313436 0.560375 0.915424 0.045 Uiso 1 1 calc GR . . . .
C00Z C 0.63938(15) 0.27199(16) 0.75801(15) 0.0280(4) Uani 1 1 d . . . . .
H4AA H 0.647516 0.230414 0.685614 0.042 Uiso 1 1 calc GR . . . .
HL H 0.654580 0.235513 0.798801 0.042 Uiso 1 1 calc GR . . . .
HM H 0.699085 0.351452 0.788872 0.042 Uiso 1 1 calc GR . . . .
C010 C 0.52388(17) 0.11277(14) 0.42980(15) 0.0301(4) Uani 1 1 d . . . . .
H01A H 0.582180 0.133177 0.387404 0.045 Uiso 1 1 calc GR . . . .
H01B H 0.460966 0.035745 0.386775 0.045 Uiso 1 1 calc GR . . . .
H01C H 0.567374 0.114421 0.489269 0.045 Uiso 1 1 calc GR . . . .
C011 C 0.0662(2) 0.19729(18) 0.39827(17) 0.0364(5) Uani 1 1 d . . . . .
H01D H 0.101(2) 0.224(2) 0.351(2) 0.055 Uiso 1 1 d R . . . .
H01E H -0.004(2) 0.125(2) 0.3540(19) 0.055 Uiso 1 1 d R . . . .
H01F H 0.128(2) 0.177(2) 0.4314(18) 0.051(7) Uiso 1 1 d . . . . .
H00N H -0.2813(17) 0.0291(16) 0.5461(14) 0.022(5) Uiso 1 1 d . . . . .
H00L H -0.1901(16) 0.1142(15) 0.4463(15) 0.021(4) Uiso 1 1 d . . . . .
H00M H -0.1724(17) 0.0819(16) 0.7126(14) 0.024(5) Uiso 1 1 d . . . . .
K1 K 0.500000 0.500000 0.500000 0.04648(18) Uani 1 2 d S T P . .
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'
Fe Fe 0.3463 0.8444 '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'
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'
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 N2 170.59(5) . . ?
N2 Si2 C00P 110.58(7) . . ?
N2 Si2 C00Q 111.04(7) . . ?
N2 Si2 C00Y 112.54(7) . . ?
C00P Si2 C00Q 106.64(8) . . ?
C00P Si2 C00Y 109.21(8) . . ?
C00Q Si2 C00Y 106.58(9) . . ?
N1 Si1 C00O 111.81(7) . . ?
N1 Si1 C00S 110.83(7) . . ?
N1 Si1 C00Z 110.60(7) . . ?
C00O Si1 C00S 106.05(8) . . ?
C00O Si1 C00Z 109.53(8) . . ?
C00S Si1 C00Z 107.85(8) . . ?
C009 K2 C009 180.00(6) . 2_556 ?
C009 K2 C00C 25.25(4) 2_556 2_556 ?
C009 K2 C00C 154.75(4) . 2_556 ?
C009 K2 C00C 154.75(4) 2_556 . ?
C009 K2 C00C 25.25(4) . . ?
C009 K2 C00D 44.36(4) 2_556 2_556 ?
C009 K2 C00D 135.64(4) . 2_556 ?
C009 K2 C00D 135.64(4) 2_556 . ?
C009 K2 C00D 44.36(4) . . ?
C009 K2 C00M 52.25(4) 2_556 2_556 ?
C009 K2 C00M 127.75(4) . 2_556 ?
C009 K2 C00M 52.25(4) . . ?
C009 K2 C00M 127.75(4) 2_556 . ?
C009 K2 H01F 51.9(5) . . ?
C009 K2 H01F 128.1(5) 2_556 . ?
C00C K2 C00C 180.0 . 2_556 ?
C00C K2 H01F 62.8(5) . . ?
C00C K2 H01F 117.2(5) 2_556 . ?
C00D K2 C00C 155.26(4) . 2_556 ?
C00D K2 C00C 155.26(4) 2_556 . ?
C00D K2 C00C 24.74(4) . . ?
C00D K2 C00C 24.74(4) 2_556 2_556 ?
C00D K2 C00D 180.0 2_556 . ?
C00D K2 H01F 87.5(5) . . ?
C00D K2 H01F 92.5(5) 2_556 . ?
C00L K2 C009 153.97(4) 2_556 . ?
C00L K2 C009 26.03(4) . . ?
C00L K2 C009 26.03(4) 2_556 2_556 ?
C00L K2 C009 153.97(4) . 2_556 ?
C00L K2 C00C 44.94(4) . . ?
C00L K2 C00C 135.06(4) . 2_556 ?
C00L K2 C00C 135.06(4) 2_556 . ?
C00L K2 C00C 44.94(4) 2_556 2_556 ?
C00L K2 C00D 52.12(4) . . ?
C00L K2 C00D 127.88(4) 2_556 . ?
C00L K2 C00D 52.12(4) 2_556 2_556 ?
C00L K2 C00D 127.88(4) . 2_556 ?
C00L K2 C00L 180.00(6) . 2_556 ?
C00L K2 C00M 134.79(4) . 2_556 ?
C00L K2 C00M 45.20(4) . . ?
C00L K2 C00M 134.79(4) 2_556 . ?
C00L K2 C00M 45.21(4) 2_556 2_556 ?
C00L K2 C00N 153.71(4) . 2_556 ?
C00L K2 C00N 153.71(4) 2_556 . ?
C00L K2 C00N 26.29(4) 2_556 2_556 ?
C00L K2 C00N 26.29(4) . . ?
C00L K2 H01F 109.8(5) 2_556 . ?
C00L K2 H01F 70.2(5) . . ?
C00M K2 C00C 43.95(4) 2_556 2_556 ?
C00M K2 C00C 136.05(4) 2_556 . ?
C00M K2 C00C 136.05(4) . 2_556 ?
C00M K2 C00C 43.95(4) . . ?
C00M K2 C00D 155.21(4) . 2_556 ?
C00M K2 C00D 155.21(4) 2_556 . ?
C00M K2 C00D 24.79(4) 2_556 2_556 ?
C00M K2 C00D 24.79(4) . . ?
C00M K2 C00M 180.00(4) . 2_556 ?
C00M K2 H01F 76.6(5) 2_556 . ?
C00M K2 H01F 103.4(5) . . ?
C00N K2 C009 134.05(4) . 2_556 ?
C00N K2 C009 45.95(4) 2_556 2_556 ?
C00N K2 C009 134.05(4) 2_556 . ?
C00N K2 C009 45.95(4) . . ?
C00N K2 C00C 127.58(4) . 2_556 ?
C00N K2 C00C 127.58(4) 2_556 . ?
C00N K2 C00C 52.42(4) . . ?
C00N K2 C00C 52.42(4) 2_556 2_556 ?
C00N K2 C00D 44.69(4) . . ?
C00N K2 C00D 44.69(4) 2_556 2_556 ?
C00N K2 C00D 135.31(4) . 2_556 ?
C00N K2 C00D 135.31(4) 2_556 . ?
C00N K2 C00M 25.60(4) 2_556 2_556 ?
C00N K2 C00M 25.59(4) . . ?
C00N K2 C00M 154.41(4) 2_556 . ?
C00N K2 C00M 154.41(4) . 2_556 ?
C00N K2 C00N 180.0 2_556 . ?
C00N K2 H01F 84.3(5) 2_556 . ?
C00N K2 H01F 95.7(5) . . ?
Si1 N1 Fe1 117.96(6) . . ?
C00B N1 Fe1 121.60(9) . . ?
C00B N1 Si1 120.25(9) . . ?
Si2 N2 Fe1 118.88(6) . . ?
C00C N2 Fe1 120.80(9) . . ?
C00C N2 Si2 120.10(9) . . ?
C00B C008 C00F 121.66(13) . . ?
C00B C008 K1 77.14(8) . . ?
C00F C008 K1 121.50(9) . . ?
C00J C008 C00B 119.63(14) . . ?
C00J C008 C00F 118.71(13) . . ?
C00J C008 K1 73.07(9) . . ?
C00C C009 K2 84.26(8) . . ?
C00C C009 C00E 121.02(13) . . ?
C00E C009 K2 111.65(9) . . ?
C00L C009 K2 72.12(8) . . ?
C00L C009 C00C 119.96(13) . . ?
C00L C009 C00E 118.97(13) . . ?
C00B C00A C00G 121.13(13) . . ?
C00B C00A K1 83.72(8) . . ?
C00G C00A K1 112.43(9) . . ?
C00I C00A C00B 119.92(14) . . ?
C00I C00A C00G 118.94(13) . . ?
C00I C00A K1 73.13(9) . . ?
N1 C00B C008 121.30(13) . . ?
N1 C00B C00A 120.54(13) . . ?
N1 C00B K1 123.38(8) . . ?
C008 C00B C00A 118.14(13) . . ?
C008 C00B K1 77.83(8) . . ?
C00A C00B K1 70.61(8) . . ?
N2 C00C K2 124.45(8) . . ?
N2 C00C C009 120.45(13) . . ?
N2 C00C C00D 121.35(13) . . ?
C009 C00C K2 70.49(8) . . ?
C00D C00C K2 76.99(8) . . ?
C00D C00C C009 118.18(13) . . ?
C00C C00D K2 78.27(8) . . ?
C00C C00D C00H 121.68(13) . . ?
C00H C00D K2 120.88(9) . . ?
C00M C00D K2 72.32(9) . . ?
C00M C00D C00C 119.59(14) . . ?
C00M C00D C00H 118.72(13) . . ?
C009 C00E H00E 107.6 . . ?
C009 C00E C00R 113.28(13) . . ?
C009 C00E C011 109.56(13) . . ?
C00R C00E H00E 107.6 . . ?
C00R C00E C011 111.01(15) . . ?
C011 C00E H00E 107.6 . . ?
C008 C00F H00F 107.9 . . ?
C008 C00F C00V 111.41(13) . . ?
C008 C00F C00X 111.57(13) . . ?
C00V C00F H00F 107.9 . . ?
C00V C00F C00X 110.10(15) . . ?
C00X C00F H00F 107.9 . . ?
C00A C00G H00G 107.9 . . ?
C00A C00G C00U 110.45(13) . . ?
C00A C00G C010 112.16(13) . . ?
C00U C00G H00G 107.9 . . ?
C010 C00G H00G 107.9 . . ?
C010 C00G C00U 110.38(14) . . ?
C00D C00H H00H 107.9 . . ?
C00D C00H C00T 111.49(13) . . ?
C00D C00H C00W 111.25(13) . . ?
C00T C00H H00H 107.9 . . ?
C00W C00H H00H 107.9 . . ?
C00W C00H C00T 110.36(14) . . ?
C00A C00I H00I 119.3 . . ?
C00A C00I K1 80.57(9) . . ?
C00K C00I C00A 121.49(14) . . ?
C00K C00I H00I 119.3 . . ?
C00K C00I K1 78.86(10) . . ?
K1 C00I H00I 111.4 . . ?
C008 C00J H00J 119.1 . . ?
C008 C00J K1 81.97(9) . . ?
C00K C00J C008 121.86(15) . . ?
C00K C00J H00J 119.1 . . ?
C00K C00J K1 72.91(9) . . ?
K1 C00J H00J 116.5 . . ?
C00I C00K H00K 120.5 . . ?
C00I C00K K1 74.77(9) . . ?
C00J C00K C00I 118.92(14) . . ?
C00J C00K H00K 120.5 . . ?
C00J C00K K1 81.53(10) . . ?
K1 C00K H00K 113.8 . . ?
K2 C00L H00L 107.9(11) . . ?
C009 C00L K2 81.84(9) . . ?
C009 C00L H00L 119.3(11) . . ?
C00N C00L K2 78.18(9) . . ?
C00N C00L C009 121.38(14) . . ?
C00N C00L H00L 119.2(11) . . ?
K2 C00M H00M 116.4(11) . . ?
C00D C00M K2 82.89(9) . . ?
C00D C00M H00M 116.9(11) . . ?
C00N C00M K2 72.54(9) . . ?
C00N C00M C00D 121.76(15) . . ?
C00N C00M H00M 121.3(11) . . ?
K2 C00N H00N 114.5(11) . . ?
C00L C00N K2 75.53(9) . . ?
C00L C00N C00M 119.06(14) . . ?
C00L C00N H00N 119.0(11) . . ?
C00M C00N K2 81.87(10) . . ?
C00M C00N H00N 121.9(11) . . ?
Si1 C00O H00A 109.5 . . ?
Si1 C00O H00B 109.5 . . ?
Si1 C00O H00C 109.5 . . ?
H00A C00O H00B 109.5 . . ?
H00A C00O H00C 109.5 . . ?
H00B C00O H00C 109.5 . . ?
Si2 C00P H00D 109.5 . . ?
Si2 C00P H00O 109.5 . . ?
Si2 C00P H00P 109.5 . . ?
H00D C00P H00O 109.5 . . ?
H00D C00P H00P 109.5 . . ?
H00O C00P H00P 109.5 . . ?
Si2 C00Q H00Q 109.5 . . ?
Si2 C00Q H00R 109.5 . . ?
Si2 C00Q H00S 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
H00Q C00Q H00S 109.5 . . ?
H00R C00Q H00S 109.5 . . ?
C00E C00R H00T 109.5 . . ?
C00E C00R H00U 109.5 . . ?
C00E C00R H00V 109.5 . . ?
H00T C00R H00U 109.5 . . ?
H00T C00R H00V 109.5 . . ?
H00U C00R H00V 109.5 . . ?
Si1 C00S H00W 109.5 . . ?
Si1 C00S H00X 109.5 . . ?
Si1 C00S H00Y 109.5 . . ?
H00W C00S H00X 109.5 . . ?
H00W C00S H00Y 109.5 . . ?
H00X C00S H00Y 109.5 . . ?
C00H C00T H00Z 109.5 . . ?
C00H C00T H 109.5 . . ?
C00H C00T HA 109.5 . . ?
H00Z C00T H 109.5 . . ?
H00Z C00T HA 109.5 . . ?
H C00T HA 109.5 . . ?
C00G C00U H00 109.5 . . ?
C00G C00U HB 109.5 . . ?
C00G C00U HC 109.5 . . ?
H00 C00U HB 109.5 . . ?
H00 C00U HC 109.5 . . ?
HB C00U HC 109.5 . . ?
C00F C00V H0AA 109.5 . . ?
C00F C00V HD 109.5 . . ?
C00F C00V HE 109.5 . . ?
H0AA C00V HD 109.5 . . ?
H0AA C00V HE 109.5 . . ?
HD C00V HE 109.5 . . ?
C00H C00W H1AA 109.5 . . ?
C00H C00W HF 109.5 . . ?
C00H C00W HG 109.5 . . ?
H1AA C00W HF 109.5 . . ?
H1AA C00W HG 109.5 . . ?
HF C00W HG 109.5 . . ?
C00F C00X H2AA 109.5 . . ?
C00F C00X HH 109.5 . . ?
C00F C00X HI 109.5 . . ?
H2AA C00X HH 109.5 . . ?
H2AA C00X HI 109.5 . . ?
HH C00X HI 109.5 . . ?
Si2 C00Y H3AA 109.5 . . ?
Si2 C00Y HJ 109.5 . . ?
Si2 C00Y HK 109.5 . . ?
H3AA C00Y HJ 109.5 . . ?
H3AA C00Y HK 109.5 . . ?
HJ C00Y HK 109.5 . . ?
Si1 C00Z H4AA 109.5 . . ?
Si1 C00Z HL 109.5 . . ?
Si1 C00Z HM 109.5 . . ?
H4AA C00Z HL 109.5 . . ?
H4AA C00Z HM 109.5 . . ?
HL C00Z HM 109.5 . . ?
C00G C010 H01A 109.5 . . ?
C00G C010 H01B 109.5 . . ?
C00G C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
K2 C011 H01D 151.5(15) . . ?
K2 C011 H01E 66.9(14) . . ?
K2 C011 H01F 52.1(13) . . ?
C00E C011 K2 95.02(10) . . ?
C00E C011 H01D 113.1(15) . . ?
C00E C011 H01E 111.1(14) . . ?
C00E C011 H01F 110.5(13) . . ?
H01D C011 H01E 105(2) . . ?
H01D C011 H01F 110(2) . . ?
H01E C011 H01F 107(2) . . ?
C008 K1 C008 180.0 2_666 . ?
C00A K1 C008 135.16(4) 2_666 . ?
C00A K1 C008 44.84(4) . . ?
C00A K1 C008 135.15(4) . 2_666 ?
C00A K1 C008 44.85(4) 2_666 2_666 ?
C00A K1 C00A 180.0 . 2_666 ?
C00A K1 C00B 154.33(4) 2_666 . ?
C00A K1 C00B 154.33(4) . 2_666 ?
C00A K1 C00B 25.67(4) 2_666 2_666 ?
C00A K1 C00B 25.67(4) . . ?
C00A K1 C00J 127.33(4) . 2_666 ?
C00A K1 C00J 52.67(4) . . ?
C00A K1 C00J 127.33(4) 2_666 . ?
C00A K1 C00J 52.67(4) 2_666 2_666 ?
C00B K1 C008 25.03(4) . . ?
C00B K1 C008 154.97(4) 2_666 . ?
C00B K1 C008 154.97(4) . 2_666 ?
C00B K1 C008 25.03(4) 2_666 2_666 ?
C00B K1 C00B 180.0 2_666 . ?
C00I K1 C008 127.53(4) . 2_666 ?
C00I K1 C008 52.47(4) 2_666 2_666 ?
C00I K1 C008 52.46(4) . . ?
C00I K1 C008 127.54(4) 2_666 . ?
C00I K1 C00A 153.70(4) . 2_666 ?
C00I K1 C00A 26.30(4) 2_666 2_666 ?
C00I K1 C00A 153.70(4) 2_666 . ?
C00I K1 C00A 26.30(4) . . ?
C00I K1 C00B 45.49(4) . . ?
C00I K1 C00B 134.51(4) . 2_666 ?
C00I K1 C00B 134.51(4) 2_666 . ?
C00I K1 C00B 45.49(4) 2_666 2_666 ?
C00I K1 C00I 180.0 2_666 . ?
C00I K1 C00J 45.31(4) . . ?
C00I K1 C00J 45.31(4) 2_666 2_666 ?
C00I K1 C00J 134.69(4) . 2_666 ?
C00I K1 C00J 134.69(4) 2_666 . ?
C00I K1 C00K 26.37(4) 2_666 2_666 ?
C00I K1 C00K 153.63(4) 2_666 . ?
C00I K1 C00K 153.63(4) . 2_666 ?
C00I K1 C00K 26.37(4) . . ?
C00J K1 C008 155.04(4) 2_666 . ?
C00J K1 C008 24.96(4) . . ?
C00J K1 C008 155.04(4) . 2_666 ?
C00J K1 C008 24.96(4) 2_666 2_666 ?
C00J K1 C00B 44.40(4) . . ?
C00J K1 C00B 44.40(4) 2_666 2_666 ?
C00J K1 C00B 135.60(4) 2_666 . ?
C00J K1 C00B 135.60(4) . 2_666 ?
C00J K1 C00J 180.00(6) 2_666 . ?
C00K K1 C008 44.90(4) . . ?
C00K K1 C008 135.10(4) . 2_666 ?
C00K K1 C008 44.90(4) 2_666 2_666 ?
C00K K1 C008 135.10(4) 2_666 . ?
C00K K1 C00A 46.32(4) . . ?
C00K K1 C00A 133.67(4) . 2_666 ?
C00K K1 C00A 133.67(4) 2_666 . ?
C00K K1 C00A 46.33(4) 2_666 2_666 ?
C00K K1 C00B 52.96(4) 2_666 2_666 ?
C00K K1 C00B 127.04(4) . 2_666 ?
C00K K1 C00B 52.96(4) . . ?
C00K K1 C00B 127.04(4) 2_666 . ?
C00K K1 C00J 25.57(4) . . ?
C00K K1 C00J 154.43(4) 2_666 . ?
C00K K1 C00J 154.43(4) . 2_666 ?
C00K K1 C00J 25.57(4) 2_666 2_666 ?
C00K K1 C00K 180.0 . 2_666 ?
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 1.9005(12) . ?
Fe1 N2 1.9014(12) . ?
Si2 N2 1.7250(12) . ?
Si2 C00P 1.8729(17) . ?
Si2 C00Q 1.8731(17) . ?
Si2 C00Y 1.8733(17) . ?
Si1 N1 1.7261(12) . ?
Si1 C00O 1.8658(16) . ?
Si1 C00S 1.8709(17) . ?
Si1 C00Z 1.8725(16) . ?
K2 C009 3.1467(14) 2_556 ?
K2 C009 3.1467(14) . ?
K2 C00C 3.3217(14) . ?
K2 C00C 3.3217(14) 2_556 ?
K2 C00D 3.3054(14) . ?
K2 C00D 3.3054(14) 2_556 ?
K2 C00L 3.0253(15) 2_556 ?
K2 C00L 3.0253(15) . ?
K2 C00M 3.1736(16) . ?
K2 C00M 3.1737(16) 2_556 ?
K2 C00N 3.0581(16) . ?
K2 C00N 3.0581(16) 2_556 ?
K2 H01F 3.00(2) . ?
N1 C00B 1.4092(18) . ?
N2 C00C 1.4130(18) . ?
C008 C00B 1.419(2) . ?
C008 C00F 1.520(2) . ?
C008 C00J 1.397(2) . ?
C008 K1 3.2783(14) . ?
C009 C00C 1.424(2) . ?
C009 C00E 1.519(2) . ?
C009 C00L 1.395(2) . ?
C00A C00B 1.425(2) . ?
C00A C00G 1.519(2) . ?
C00A C00I 1.393(2) . ?
C00A K1 3.1027(14) . ?
C00B K1 3.2695(14) . ?
C00C C00D 1.420(2) . ?
C00D C00H 1.523(2) . ?
C00D C00M 1.397(2) . ?
C00E H00E 1.0000 . ?
C00E C00R 1.520(2) . ?
C00E C011 1.525(2) . ?
C00F H00F 1.0000 . ?
C00F C00V 1.532(2) . ?
C00F C00X 1.532(2) . ?
C00G H00G 1.0000 . ?
C00G C00U 1.528(2) . ?
C00G C010 1.527(2) . ?
C00H H00H 1.0000 . ?
C00H C00T 1.533(2) . ?
C00H C00W 1.532(2) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.386(2) . ?
C00I K1 3.0099(16) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.382(2) . ?
C00J K1 3.1672(16) . ?
C00K H00K 0.9500 . ?
C00K K1 3.0607(17) . ?
C00L C00N 1.384(2) . ?
C00L H00L 0.950(18) . ?
C00M C00N 1.385(2) . ?
C00M H00M 0.971(19) . ?
C00N H00N 0.930(19) . ?
C00O H00A 0.9800 . ?
C00O H00B 0.9800 . ?
C00O H00C 0.9800 . ?
C00P H00D 0.9800 . ?
C00P H00O 0.9800 . ?
C00P H00P 0.9800 . ?
C00Q H00Q 0.9800 . ?
C00Q H00R 0.9800 . ?
C00Q H00S 0.9800 . ?
C00R H00T 0.9800 . ?
C00R H00U 0.9800 . ?
C00R H00V 0.9800 . ?
C00S H00W 0.9800 . ?
C00S H00X 0.9800 . ?
C00S H00Y 0.9800 . ?
C00T H00Z 0.9800 . ?
C00T H 0.9800 . ?
C00T HA 0.9800 . ?
C00U H00 0.9800 . ?
C00U HB 0.9800 . ?
C00U HC 0.9800 . ?
C00V H0AA 0.9800 . ?
C00V HD 0.9800 . ?
C00V HE 0.9800 . ?
C00W H1AA 0.9800 . ?
C00W HF 0.9800 . ?
C00W HG 0.9800 . ?
C00X H2AA 0.9800 . ?
C00X HH 0.9800 . ?
C00X HI 0.9800 . ?
C00Y H3AA 0.9800 . ?
C00Y HJ 0.9800 . ?
C00Y HK 0.9800 . ?
C00Z H4AA 0.9800 . ?
C00Z HL 0.9800 . ?
C00Z HM 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.95(3) . ?
C011 H01E 0.99(3) . ?
C011 H01F 1.05(2) . ?
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 -0.127 0.000 0.000 475.1 178.4 n-pentane
