#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706917.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_7706917
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         'C42 H76 Fe K N2 O6 Si2, C4 H10 O'
_chemical_formula_sum            'C46 H88 Fe K N2 O7 Si2'
_chemical_formula_weight         930.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-18 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.062(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3333(7)
_cell_length_b                   34.0397(14)
_cell_length_c                   15.5254(9)
_cell_measurement_reflns_used    11480
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.811
_cell_measurement_theta_min      2.472
_cell_volume                     5439.6(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm fibre optic'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42532
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.811
_diffrn_reflns_theta_min         2.472
_diffrn_source                   'sealed X-ray tube, 12 x 0.4 mm LF focus'
_diffrn_source_target            Mo
_diffrn_source_type              'STOE C-Tech Mo LFF X-Ray Tube'
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.4995
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
X-Area LANA 1.71.6.0 (STOE, 2017)    Statistics over combined scale factors for x file reflections:
       min. = 0.692 (run 2)   max. = 1.330 (run 1)    spread = 0.6
;
_exptl_crystal_colour            'clear orangish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       needle
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.888
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.225
_exptl_crystal_size_rad          0.062
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         11480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0422
_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)+(0.0630P)²+1.2408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8430
_reflns_number_total             11480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00121c2.cif
_cod_data_source_block           k_18c6_fe_et2o
_cod_depositor_comments
;
Adding full bibliography for 7706910--7706927.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C184 H344 Fe4 K4 N8 O28 Si8'
_cod_original_formula_weight         3721.17
_cod_original_formula_moiety         '4(C42 H76 Fe K N2 O6 Si2), 4(C4 H10 O)'
_cod_original_formula_units_Z            1
_cod_database_code               7706917
_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   0.907
_shelx_estimated_absorpt_t_min   0.695
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00U(H00U), C00V(H00V), C00Y(H00Y), C012(H012)
2.b Secondary CH2 refined with riding coordinates:
 C00L(H00D,H00E), C00N(H00F,H00G), C00O(H00H,H00I), C00S(H00O,H00P), C00X(H00Q,
 H00S), C00Z(H00X,H00Z), C013(H6AA,H), C014(H7AA,HA), C016(H01G,H01H),
 C019(H01O,H01P), C01A(H01Q,H01R), C01G(H0AA,HH), C01M(H4AA,HS), C01N(H5AA,HT)
2.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00M(H00M), C00R(H00R), C00T(H00T), C00W(H00W), C010(H010)
2.d Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), C00Q(H00K,H00L,H00N), C011(H01A,H01B,H01C), C015(H01D,
 H01E,H01F), C017(H01I,H01J,H01K), C018(H01L,H01M,H01N), C01B(H01S,H01T,H01U),
 C01C(H01V,H01W,H01X), C01D(H01Y,HB,HC), C01E(H01Z,HD,HE), C01F(H01,HF,HG),
 C01H(H8AA,HI,HJ), C01I(H1AA,HK,HL), C01J(H2AA,HM,HN), C01K(H3AA,HO,HP),
 C01L(H9AA,HQ,HR)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.51232(3) 0.34083(2) 0.25820(2) 0.02569(9) Uani 1 1 d . . . . .
K1 K 0.51036(4) 0.34647(2) 0.75701(3) 0.02527(10) Uani 1 1 d . . . . .
Si2 Si 0.45081(5) 0.31283(2) 0.44561(3) 0.02460(12) Uani 1 1 d . . . . .
Si1 Si 0.56912(6) 0.31645(2) 0.06984(3) 0.02695(13) Uani 1 1 d . . . . .
O005 O 0.35543(13) 0.27956(4) 0.76409(9) 0.0313(3) Uani 1 1 d . . . . .
O006 O 0.76105(13) 0.33643(4) 0.71228(9) 0.0311(3) Uani 1 1 d . . . . .
O007 O 0.62329(13) 0.27062(4) 0.75594(9) 0.0304(3) Uani 1 1 d . . . . .
O008 O 0.26153(13) 0.35357(4) 0.80513(10) 0.0358(3) Uani 1 1 d . . . . .
O009 O 0.01678(14) 0.47370(4) 0.75155(9) 0.0345(3) Uani 1 1 d . . . . .
N1 N 0.50064(16) 0.34850(4) 0.13643(10) 0.0248(3) Uani 1 1 d . . . . .
O00B O 0.66728(14) 0.41178(4) 0.74951(11) 0.0391(4) Uani 1 1 d . . . . .
O00C O 0.40081(14) 0.42063(4) 0.76646(11) 0.0394(4) Uani 1 1 d . . . . .
N2 N 0.52525(16) 0.34442(4) 0.38080(10) 0.0258(3) Uani 1 1 d . . . . .
C1 C 0.45063(19) 0.38598(5) 0.11066(11) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.5800(2) 0.38090(5) 0.40947(12) 0.0267(4) Uani 1 1 d . . . . .
C00G C 0.4727(2) 0.32964(6) 0.56091(12) 0.0311(4) Uani 1 1 d . . . . .
H00A H 0.565594 0.331057 0.579800 0.047 Uiso 1 1 calc GR . . . .
H00B H 0.430417 0.310984 0.597488 0.047 Uiso 1 1 calc GR . . . .
H00C H 0.433480 0.355676 0.565737 0.047 Uiso 1 1 calc GR . . . .
C00H C 0.53441(19) 0.41872(5) 0.10455(12) 0.0272(4) Uani 1 1 d . . . . .
C00I C 0.4999(2) 0.41454(6) 0.41788(13) 0.0319(5) Uani 1 1 d . . . . .
C00J C 0.2684(2) 0.42892(6) 0.06762(13) 0.0330(5) Uani 1 1 d . . . . .
H00J H 0.177421 0.432619 0.055695 0.040 Uiso 1 1 calc R . . . .
C00K C 0.31493(19) 0.39178(6) 0.09219(13) 0.0285(4) Uani 1 1 d . . . . .
C00L C 0.5341(2) 0.23929(6) 0.73599(14) 0.0329(5) Uani 1 1 d . . . . .
H00D H 0.577146 0.213721 0.748927 0.040 Uiso 1 1 calc R . . . .
H00E H 0.503204 0.239879 0.673807 0.040 Uiso 1 1 calc R . . . .
C00M C 0.3505(2) 0.46045(6) 0.06011(13) 0.0331(5) Uani 1 1 d . . . . .
H00M H 0.316670 0.485430 0.042540 0.040 Uiso 1 1 calc R . . . .
C00N C 0.7349(2) 0.26717(6) 0.70920(14) 0.0341(5) Uani 1 1 d . . . . .
H00F H 0.709346 0.268392 0.646281 0.041 Uiso 1 1 calc R . . . .
H00G H 0.778467 0.241693 0.722269 0.041 Uiso 1 1 calc R . . . .
C00O C 0.4219(2) 0.24433(6) 0.78989(14) 0.0342(5) Uani 1 1 d . . . . .
H00H H 0.362176 0.221631 0.781595 0.041 Uiso 1 1 calc R . . . .
H00I H 0.453622 0.245796 0.851864 0.041 Uiso 1 1 calc R . . . .
C00P C 0.7158(2) 0.38500(6) 0.42872(12) 0.0298(4) Uani 1 1 d . . . . .
C00Q C 0.5440(2) 0.33299(6) -0.04532(13) 0.0353(5) Uani 1 1 d . . . . .
H00K H 0.450699 0.335197 -0.062481 0.053 Uiso 1 1 calc GR . . . .
H00L H 0.582652 0.313804 -0.082516 0.053 Uiso 1 1 calc GR . . . .
H00N H 0.585410 0.358624 -0.051287 0.053 Uiso 1 1 calc GR . . . .
C00R C 0.4832(2) 0.45514(6) 0.07862(13) 0.0321(4) Uani 1 1 d . . . . .
H00R H 0.540195 0.476743 0.073516 0.038 Uiso 1 1 calc R . . . .
C00S C 0.8254(2) 0.30044(6) 0.73566(15) 0.0352(5) Uani 1 1 d . . . . .
H00O H 0.848764 0.299674 0.798863 0.042 Uiso 1 1 calc R . . . .
H00P H 0.906057 0.298136 0.706078 0.042 Uiso 1 1 calc R . . . .
C00T C 0.6876(3) 0.45315(6) 0.46837(15) 0.0434(6) Uani 1 1 d . . . . .
H00T H 0.723904 0.477275 0.489709 0.052 Uiso 1 1 calc R . . . .
C00U C 0.6790(2) 0.41558(6) 0.13000(14) 0.0322(5) Uani 1 1 d . . . . .
H00U H 0.697844 0.387560 0.145894 0.039 Uiso 1 1 calc R . . . .
C00V C 0.8083(2) 0.35111(6) 0.41620(14) 0.0331(5) Uani 1 1 d . . . . .
H00V H 0.755466 0.327916 0.394796 0.040 Uiso 1 1 calc R . . . .
C00W C 0.7667(2) 0.42101(6) 0.45770(14) 0.0390(5) Uani 1 1 d . . . . .
H00W H 0.857881 0.423567 0.470472 0.047 Uiso 1 1 calc R . . . .
C00X C 0.8440(2) 0.36961(6) 0.72760(15) 0.0365(5) Uani 1 1 d . . . . .
H00Q H 0.922819 0.366467 0.696318 0.044 Uiso 1 1 calc R . . . .
H00S H 0.871270 0.371907 0.790146 0.044 Uiso 1 1 calc R . . . .
C00Y C 0.2184(2) 0.35849(6) 0.10025(15) 0.0346(5) Uani 1 1 d . . . . .
H00Y H 0.268577 0.334211 0.117546 0.042 Uiso 1 1 calc R . . . .
C00Z C 0.2408(2) 0.28419(7) 0.80796(15) 0.0388(5) Uani 1 1 d . . . . .
H00X H 0.263584 0.284326 0.871242 0.047 Uiso 1 1 calc R . . . .
H00Z H 0.180825 0.261971 0.793797 0.047 Uiso 1 1 calc R . . . .
C010 C 0.5556(2) 0.44970(6) 0.44763(14) 0.0388(5) Uani 1 1 d . . . . .
H010 H 0.501391 0.471894 0.453822 0.047 Uiso 1 1 calc R . . . .
C011 C 0.5204(2) 0.26209(6) 0.44235(15) 0.0397(5) Uani 1 1 d . . . . .
H01A H 0.508156 0.251904 0.383157 0.060 Uiso 1 1 calc GR . . . .
H01B H 0.476129 0.244883 0.480962 0.060 Uiso 1 1 calc GR . . . .
H01C H 0.613420 0.262944 0.461234 0.060 Uiso 1 1 calc GR . . . .
C012 C 0.3553(2) 0.41348(6) 0.39020(14) 0.0362(5) Uani 1 1 d . . . . .
H012 H 0.333345 0.386223 0.369759 0.043 Uiso 1 1 calc R . . . .
C013 C 0.0088(2) 0.49314(6) 0.67048(14) 0.0391(5) Uani 1 1 d . . . . .
H6AA H 0.048642 0.519549 0.676859 0.047 Uiso 1 1 calc R . . . .
H H -0.083257 0.496268 0.647867 0.047 Uiso 1 1 calc R . . . .
C014 C -0.0440(2) 0.49475(6) 0.81601(14) 0.0384(5) Uani 1 1 d . . . . .
H7AA H -0.135510 0.500481 0.795475 0.046 Uiso 1 1 calc R . . . .
HA H 0.001462 0.520002 0.828287 0.046 Uiso 1 1 calc R . . . .
C015 C 0.7188(2) 0.44058(7) 0.20983(15) 0.0422(5) Uani 1 1 d . . . . .
H01D H 0.709264 0.468465 0.194933 0.063 Uiso 1 1 calc GR . . . .
H01E H 0.809628 0.435095 0.229890 0.063 Uiso 1 1 calc GR . . . .
H01F H 0.663158 0.434187 0.255807 0.063 Uiso 1 1 calc GR . . . .
C016 C 0.1759(2) 0.32208(7) 0.78057(15) 0.0397(5) Uani 1 1 d . . . . .
H01G H 0.154690 0.322230 0.717125 0.048 Uiso 1 1 calc R . . . .
H01H H 0.094048 0.325042 0.808622 0.048 Uiso 1 1 calc R . . . .
C017 C 0.1388(3) 0.35026(8) 0.01386(17) 0.0533(7) Uani 1 1 d . . . . .
H01I H 0.085470 0.373268 -0.003069 0.080 Uiso 1 1 calc GR . . . .
H01J H 0.082314 0.327504 0.020267 0.080 Uiso 1 1 calc GR . . . .
H01K H 0.197758 0.344748 -0.030727 0.080 Uiso 1 1 calc GR . . . .
C018 C 0.2708(2) 0.30683(7) 0.41770(15) 0.0413(5) Uani 1 1 d . . . . .
H01L H 0.226430 0.331444 0.429429 0.062 Uiso 1 1 calc GR . . . .
H01M H 0.238132 0.285725 0.452852 0.062 Uiso 1 1 calc GR . . . .
H01N H 0.254224 0.300188 0.356300 0.062 Uiso 1 1 calc GR . . . .
C019 C 0.7717(2) 0.40562(6) 0.69669(16) 0.0417(5) Uani 1 1 d . . . . .
H01O H 0.830587 0.428609 0.700522 0.050 Uiso 1 1 calc R . . . .
H01P H 0.737226 0.402304 0.635578 0.050 Uiso 1 1 calc R . . . .
C01A C 0.2010(2) 0.39117(7) 0.79143(17) 0.0445(6) Uani 1 1 d . . . . .
H01Q H 0.123649 0.392991 0.824570 0.053 Uiso 1 1 calc R . . . .
H01R H 0.172530 0.394676 0.729333 0.053 Uiso 1 1 calc R . . . .
C01B C 0.8848(3) 0.33960(8) 0.50149(17) 0.0532(7) Uani 1 1 d . . . . .
H01S H 0.942676 0.361193 0.521285 0.080 Uiso 1 1 calc GR . . . .
H01T H 0.936389 0.316028 0.492602 0.080 Uiso 1 1 calc GR . . . .
H01U H 0.824137 0.334214 0.545144 0.080 Uiso 1 1 calc GR . . . .
C01C C 0.9019(2) 0.36120(7) 0.34873(15) 0.0414(5) Uani 1 1 d . . . . .
H01V H 0.852503 0.366609 0.293198 0.062 Uiso 1 1 calc GR . . . .
H01W H 0.960655 0.338995 0.342192 0.062 Uiso 1 1 calc GR . . . .
H01X H 0.952749 0.384456 0.367473 0.062 Uiso 1 1 calc GR . . . .
C01D C 0.7611(2) 0.42601(7) 0.05648(16) 0.0440(5) Uani 1 1 d . . . . .
H01Y H 0.734353 0.409775 0.005876 0.066 Uiso 1 1 calc GR . . . .
HB H 0.852893 0.421146 0.074703 0.066 Uiso 1 1 calc GR . . . .
HC H 0.748775 0.453810 0.041541 0.066 Uiso 1 1 calc GR . . . .
C01E C 0.1272(2) 0.36712(7) 0.16957(15) 0.0440(6) Uani 1 1 d . . . . .
H01Z H 0.177507 0.369120 0.225952 0.066 Uiso 1 1 calc GR . . . .
HD H 0.063611 0.345843 0.171112 0.066 Uiso 1 1 calc GR . . . .
HE H 0.081862 0.391969 0.156346 0.066 Uiso 1 1 calc GR . . . .
C01F C 0.2714(2) 0.42275(8) 0.46374(17) 0.0501(6) Uani 1 1 d . . . . .
H01 H 0.286450 0.402946 0.509327 0.075 Uiso 1 1 calc GR . . . .
HF H 0.179544 0.422498 0.441697 0.075 Uiso 1 1 calc GR . . . .
HG H 0.294277 0.448778 0.487414 0.075 Uiso 1 1 calc GR . . . .
C01G C 0.2964(2) 0.42233(7) 0.82050(17) 0.0445(6) Uani 1 1 d . . . . .
H0AA H 0.254448 0.448478 0.815940 0.053 Uiso 1 1 calc R . . . .
HH H 0.329333 0.417914 0.881568 0.053 Uiso 1 1 calc R . . . .
C01H C 0.0795(3) 0.46885(8) 0.60974(16) 0.0512(6) Uani 1 1 d . . . . .
H8AA H 0.073755 0.481463 0.552791 0.077 Uiso 1 1 calc GR . . . .
HI H 0.040160 0.442658 0.604581 0.077 Uiso 1 1 calc GR . . . .
HJ H 0.170873 0.466473 0.631974 0.077 Uiso 1 1 calc GR . . . .
C01I C 0.7500(2) 0.30961(8) 0.09279(16) 0.0526(7) Uani 1 1 d . . . . .
H1AA H 0.794987 0.333324 0.075698 0.079 Uiso 1 1 calc GR . . . .
HK H 0.778143 0.287079 0.059880 0.079 Uiso 1 1 calc GR . . . .
HL H 0.770718 0.304868 0.154732 0.079 Uiso 1 1 calc GR . . . .
C01J C 0.4971(3) 0.26646(7) 0.07647(18) 0.0593(8) Uani 1 1 d . . . . .
H2AA H 0.508864 0.257078 0.136322 0.089 Uiso 1 1 calc GR . . . .
HM H 0.540463 0.248438 0.039045 0.089 Uiso 1 1 calc GR . . . .
HN H 0.404185 0.267578 0.057520 0.089 Uiso 1 1 calc GR . . . .
C01K C 0.3216(3) 0.44134(7) 0.31439(17) 0.0496(6) Uani 1 1 d . . . . .
H3AA H 0.341205 0.468409 0.332668 0.074 Uiso 1 1 calc GR . . . .
HO H 0.228871 0.439072 0.295390 0.074 Uiso 1 1 calc GR . . . .
HP H 0.372960 0.434423 0.266493 0.074 Uiso 1 1 calc GR . . . .
C01L C -0.0388(3) 0.47052(8) 0.89547(16) 0.0550(7) Uani 1 1 d . . . . .
H9AA H -0.084386 0.445653 0.882875 0.082 Uiso 1 1 calc GR . . . .
HQ H -0.080653 0.484701 0.940445 0.082 Uiso 1 1 calc GR . . . .
HR H 0.052001 0.465185 0.915686 0.082 Uiso 1 1 calc GR . . . .
C01M C 0.4920(2) 0.45156(7) 0.7857(2) 0.0590(8) Uani 1 1 d . . . . .
H4AA H 0.527797 0.449972 0.846906 0.071 Uiso 1 1 calc R . . . .
HS H 0.449048 0.477387 0.776177 0.071 Uiso 1 1 calc R . . . .
C01N C 0.5989(3) 0.44702(6) 0.7270(2) 0.0600(8) Uani 1 1 d . . . . .
H5AA H 0.561882 0.445817 0.665997 0.072 Uiso 1 1 calc R . . . .
HT H 0.658649 0.469757 0.733540 0.072 Uiso 1 1 calc R . . . .
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'
O O 0.0106 0.0060 '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
N2 Fe1 N1 168.41(7) . . ?
O005 K1 O007 59.66(4) . . ?
O006 K1 O005 117.57(4) . . ?
O006 K1 O007 59.33(4) . . ?
O006 K1 O00C 121.45(4) . . ?
O008 K1 O005 60.53(4) . . ?
O008 K1 O006 177.64(4) . . ?
O008 K1 O007 118.48(4) . . ?
O008 K1 O00B 120.49(5) . . ?
O008 K1 O00C 60.69(4) . . ?
O00B K1 O005 178.98(4) . . ?
O00B K1 O006 61.41(4) . . ?
O00B K1 O007 119.33(4) . . ?
O00B K1 O00C 60.89(4) . . ?
O00C K1 O005 120.13(4) . . ?
O00C K1 O007 177.32(5) . . ?
N2 Si2 C00G 110.44(9) . . ?
N2 Si2 C011 111.82(9) . . ?
N2 Si2 C018 114.91(9) . . ?
C00G Si2 C018 106.64(10) . . ?
C011 Si2 C00G 107.04(10) . . ?
C011 Si2 C018 105.52(11) . . ?
N1 Si1 C00Q 110.98(9) . . ?
N1 Si1 C01I 115.04(10) . . ?
N1 Si1 C01J 111.27(10) . . ?
C00Q Si1 C01I 105.64(11) . . ?
C01J Si1 C00Q 107.76(12) . . ?
C01J Si1 C01I 105.69(14) . . ?
C00O O005 K1 115.78(11) . . ?
C00O O005 C00Z 111.07(16) . . ?
C00Z O005 K1 115.59(12) . . ?
C00S O006 K1 117.96(12) . . ?
C00X O006 K1 115.07(11) . . ?
C00X O006 C00S 112.24(15) . . ?
C00L O007 K1 115.10(11) . . ?
C00N O007 K1 115.57(11) . . ?
C00N O007 C00L 111.43(15) . . ?
C016 O008 K1 115.84(12) . . ?
C016 O008 C01A 112.39(16) . . ?
C01A O008 K1 116.40(13) . . ?
C013 O009 C014 113.25(17) . . ?
Si1 N1 Fe1 121.54(8) . . ?
C1 N1 Fe1 113.14(12) . . ?
C1 N1 Si1 124.46(13) . . ?
C019 O00B K1 112.50(12) . . ?
C01N O00B K1 114.15(13) . . ?
C01N O00B C019 111.56(18) . . ?
C01G O00C K1 113.66(12) . . ?
C01G O00C C01M 111.52(18) . . ?
C01M O00C K1 114.66(12) . . ?
Si2 N2 Fe1 123.78(9) . . ?
C2 N2 Fe1 111.17(12) . . ?
C2 N2 Si2 123.75(13) . . ?
C00H C1 N1 121.00(17) . . ?
C00H C1 C00K 118.33(16) . . ?
C00K C1 N1 120.66(17) . . ?
N2 C2 C00I 120.84(18) . . ?
C00P C2 N2 120.84(17) . . ?
C00P C2 C00I 118.32(17) . . ?
Si2 C00G H00A 109.5 . . ?
Si2 C00G H00B 109.5 . . ?
Si2 C00G H00C 109.5 . . ?
H00A C00G H00B 109.5 . . ?
H00A C00G H00C 109.5 . . ?
H00B C00G H00C 109.5 . . ?
C1 C00H C00U 121.34(16) . . ?
C00R C00H C1 119.96(18) . . ?
C00R C00H C00U 118.62(17) . . ?
C2 C00I C012 121.33(18) . . ?
C010 C00I C2 119.7(2) . . ?
C010 C00I C012 118.87(18) . . ?
C00K C00J H00J 119.0 . . ?
C00M C00J H00J 119.0 . . ?
C00M C00J C00K 121.92(19) . . ?
C1 C00K C00Y 121.52(17) . . ?
C00J C00K C1 119.49(18) . . ?
C00J C00K C00Y 118.98(18) . . ?
O007 C00L H00D 110.1 . . ?
O007 C00L H00E 110.1 . . ?
O007 C00L C00O 108.08(16) . . ?
H00D C00L H00E 108.4 . . ?
C00O C00L H00D 110.1 . . ?
C00O C00L H00E 110.1 . . ?
C00J C00M H00M 120.5 . . ?
C00J C00M C00R 119.00(18) . . ?
C00R C00M H00M 120.5 . . ?
O007 C00N H00F 110.1 . . ?
O007 C00N H00G 110.1 . . ?
O007 C00N C00S 108.15(16) . . ?
H00F C00N H00G 108.4 . . ?
C00S C00N H00F 110.1 . . ?
C00S C00N H00G 110.1 . . ?
O005 C00O C00L 108.51(16) . . ?
O005 C00O H00H 110.0 . . ?
O005 C00O H00I 110.0 . . ?
C00L C00O H00H 110.0 . . ?
C00L C00O H00I 110.0 . . ?
H00H C00O H00I 108.4 . . ?
C2 C00P C00V 121.37(17) . . ?
C00W C00P C2 119.59(19) . . ?
C00W C00P C00V 119.02(19) . . ?
K1 C00Q H00K 72.4 1_554 . ?
K1 C00Q H00L 62.0 1_554 . ?
K1 C00Q H00N 77.6 1_554 . ?
Si1 C00Q K1 170.84(11) . 1_554 ?
Si1 C00Q H00K 109.5 . . ?
Si1 C00Q H00L 109.5 . . ?
Si1 C00Q H00N 109.5 . . ?
H00K C00Q H00L 109.5 . . ?
H00K C00Q H00N 109.5 . . ?
H00L C00Q H00N 109.5 . . ?
C00H C00R H00R 119.4 . . ?
C00M C00R C00H 121.27(19) . . ?
C00M C00R H00R 119.4 . . ?
O006 C00S C00N 108.26(16) . . ?
O006 C00S H00O 110.0 . . ?
O006 C00S H00P 110.0 . . ?
C00N C00S H00O 110.0 . . ?
C00N C00S H00P 110.0 . . ?
H00O C00S H00P 108.4 . . ?
C00W C00T H00T 120.4 . . ?
C010 C00T H00T 120.4 . . ?
C010 C00T C00W 119.1(2) . . ?
C00H C00U H00U 107.3 . . ?
C00H C00U C015 111.15(18) . . ?
C00H C00U C01D 112.93(17) . . ?
C015 C00U H00U 107.3 . . ?
C01D C00U H00U 107.3 . . ?
C01D C00U C015 110.47(18) . . ?
C00P C00V H00V 108.1 . . ?
C00P C00V C01B 111.43(18) . . ?
C00P C00V C01C 111.13(17) . . ?
C01B C00V H00V 108.1 . . ?
C01C C00V H00V 108.1 . . ?
C01C C00V C01B 109.94(19) . . ?
C00P C00W H00W 119.2 . . ?
C00T C00W C00P 121.7(2) . . ?
C00T C00W H00W 119.2 . . ?
O006 C00X H00Q 110.0 . . ?
O006 C00X H00S 110.0 . . ?
O006 C00X C019 108.68(16) . . ?
H00Q C00X H00S 108.3 . . ?
C019 C00X H00Q 110.0 . . ?
C019 C00X H00S 110.0 . . ?
C00K C00Y H00Y 108.0 . . ?
C00K C00Y C017 111.62(19) . . ?
C017 C00Y H00Y 108.0 . . ?
C01E C00Y C00K 111.46(18) . . ?
C01E C00Y H00Y 108.0 . . ?
C01E C00Y C017 109.65(19) . . ?
O005 C00Z H00X 109.8 . . ?
O005 C00Z H00Z 109.8 . . ?
O005 C00Z C016 109.24(18) . . ?
H00X C00Z H00Z 108.3 . . ?
C016 C00Z H00X 109.8 . . ?
C016 C00Z H00Z 109.8 . . ?
C00I C010 H010 119.2 . . ?
C00T C010 C00I 121.5(2) . . ?
C00T C010 H010 119.2 . . ?
Si2 C011 H01A 109.5 . . ?
Si2 C011 H01B 109.5 . . ?
Si2 C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00I C012 H012 107.6 . . ?
C00I C012 C01F 113.15(19) . . ?
C00I C012 C01K 110.80(19) . . ?
C01F C012 H012 107.6 . . ?
C01F C012 C01K 109.99(19) . . ?
C01K C012 H012 107.6 . . ?
O009 C013 H6AA 110.1 . . ?
O009 C013 H 110.1 . . ?
O009 C013 C01H 107.97(19) . . ?
H6AA C013 H 108.4 . . ?
C01H C013 H6AA 110.1 . . ?
C01H C013 H 110.1 . . ?
O009 C014 H7AA 110.0 . . ?
O009 C014 HA 110.0 . . ?
O009 C014 C01L 108.65(19) . . ?
H7AA C014 HA 108.3 . . ?
C01L C014 H7AA 110.0 . . ?
C01L C014 HA 110.0 . . ?
C00U C015 H01D 109.5 . . ?
C00U C015 H01E 109.5 . . ?
C00U C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
O008 C016 C00Z 108.72(17) . . ?
O008 C016 H01G 109.9 . . ?
O008 C016 H01H 109.9 . . ?
C00Z C016 H01G 109.9 . . ?
C00Z C016 H01H 109.9 . . ?
H01G C016 H01H 108.3 . . ?
C00Y C017 H01I 109.5 . . ?
C00Y C017 H01J 109.5 . . ?
C00Y C017 H01K 109.5 . . ?
H01I C017 H01J 109.5 . . ?
H01I C017 H01K 109.5 . . ?
H01J C017 H01K 109.5 . . ?
Si2 C018 H01L 109.5 . . ?
Si2 C018 H01M 109.5 . . ?
Si2 C018 H01N 109.5 . . ?
H01L C018 H01M 109.5 . . ?
H01L C018 H01N 109.5 . . ?
H01M C018 H01N 109.5 . . ?
O00B C019 C00X 108.57(18) . . ?
O00B C019 H01O 110.0 . . ?
O00B C019 H01P 110.0 . . ?
C00X C019 H01O 110.0 . . ?
C00X C019 H01P 110.0 . . ?
H01O C019 H01P 108.4 . . ?
O008 C01A H01Q 109.9 . . ?
O008 C01A H01R 109.9 . . ?
O008 C01A C01G 108.80(17) . . ?
H01Q C01A H01R 108.3 . . ?
C01G C01A H01Q 109.9 . . ?
C01G C01A H01R 109.9 . . ?
C00V C01B H01S 109.5 . . ?
C00V C01B H01T 109.5 . . ?
C00V C01B H01U 109.5 . . ?
H01S C01B H01T 109.5 . . ?
H01S C01B H01U 109.5 . . ?
H01T C01B H01U 109.5 . . ?
C00V C01C H01V 109.5 . . ?
C00V C01C H01W 109.5 . . ?
C00V C01C H01X 109.5 . . ?
H01V C01C H01W 109.5 . . ?
H01V C01C H01X 109.5 . . ?
H01W C01C H01X 109.5 . . ?
C00U C01D H01Y 109.5 . . ?
C00U C01D HB 109.5 . . ?
C00U C01D HC 109.5 . . ?
H01Y C01D HB 109.5 . . ?
H01Y C01D HC 109.5 . . ?
HB C01D HC 109.5 . . ?
C00Y C01E H01Z 109.5 . . ?
C00Y C01E HD 109.5 . . ?
C00Y C01E HE 109.5 . . ?
H01Z C01E HD 109.5 . . ?
H01Z C01E HE 109.5 . . ?
HD C01E HE 109.5 . . ?
C012 C01F H01 109.5 . . ?
C012 C01F HF 109.5 . . ?
C012 C01F HG 109.5 . . ?
H01 C01F HF 109.5 . . ?
H01 C01F HG 109.5 . . ?
HF C01F HG 109.5 . . ?
O00C C01G C01A 107.92(19) . . ?
O00C C01G H0AA 110.1 . . ?
O00C C01G HH 110.1 . . ?
C01A C01G H0AA 110.1 . . ?
C01A C01G HH 110.1 . . ?
H0AA C01G HH 108.4 . . ?
C013 C01H H8AA 109.5 . . ?
C013 C01H HI 109.5 . . ?
C013 C01H HJ 109.5 . . ?
H8AA C01H HI 109.5 . . ?
H8AA C01H HJ 109.5 . . ?
HI C01H HJ 109.5 . . ?
Si1 C01I H1AA 109.5 . . ?
Si1 C01I HK 109.5 . . ?
Si1 C01I HL 109.5 . . ?
H1AA C01I HK 109.5 . . ?
H1AA C01I HL 109.5 . . ?
HK C01I HL 109.5 . . ?
Si1 C01J H2AA 109.5 . . ?
Si1 C01J HM 109.5 . . ?
Si1 C01J HN 109.5 . . ?
H2AA C01J HM 109.5 . . ?
H2AA C01J HN 109.5 . . ?
HM C01J HN 109.5 . . ?
C012 C01K H3AA 109.5 . . ?
C012 C01K HO 109.5 . . ?
C012 C01K HP 109.5 . . ?
H3AA C01K HO 109.5 . . ?
H3AA C01K HP 109.5 . . ?
HO C01K HP 109.5 . . ?
C014 C01L H9AA 109.5 . . ?
C014 C01L HQ 109.5 . . ?
C014 C01L HR 109.5 . . ?
H9AA C01L HQ 109.5 . . ?
H9AA C01L HR 109.5 . . ?
HQ C01L HR 109.5 . . ?
O00C C01M H4AA 110.2 . . ?
O00C C01M HS 110.2 . . ?
O00C C01M C01N 107.7(2) . . ?
H4AA C01M HS 108.5 . . ?
C01N C01M H4AA 110.2 . . ?
C01N C01M HS 110.2 . . ?
O00B C01N C01M 108.3(2) . . ?
O00B C01N H5AA 110.0 . . ?
O00B C01N HT 110.0 . . ?
C01M C01N H5AA 110.0 . . ?
C01M C01N HT 110.0 . . ?
H5AA C01N HT 108.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9018(16) . ?
Fe1 N2 1.9002(16) . ?
K1 O005 2.7917(14) . ?
K1 O006 2.7618(15) . ?
K1 O007 2.8339(14) . ?
K1 O008 2.7508(15) . ?
K1 O00B 2.7602(14) . ?
K1 O00C 2.7759(15) . ?
Si2 N2 1.7020(17) . ?
Si2 C00G 1.874(2) . ?
Si2 C011 1.874(2) . ?
Si2 C018 1.883(2) . ?
Si1 N1 1.6996(16) . ?
Si1 C00Q 1.870(2) . ?
Si1 C01I 1.886(2) . ?
Si1 C01J 1.864(2) . ?
O005 C00O 1.422(2) . ?
O005 C00Z 1.427(3) . ?
O006 C00S 1.425(2) . ?
O006 C00X 1.425(2) . ?
O007 C00L 1.426(2) . ?
O007 C00N 1.420(3) . ?
O008 C016 1.421(2) . ?
O008 C01A 1.432(3) . ?
O009 C013 1.418(2) . ?
O009 C014 1.422(3) . ?
N1 C1 1.421(2) . ?
O00B C019 1.427(3) . ?
O00B C01N 1.420(3) . ?
O00C C01G 1.425(3) . ?
O00C C01M 1.427(3) . ?
N2 C2 1.420(2) . ?
C1 C00H 1.420(3) . ?
C1 C00K 1.420(3) . ?
C2 C00I 1.426(3) . ?
C2 C00P 1.416(3) . ?
C00G H00A 0.9800 . ?
C00G H00B 0.9800 . ?
C00G H00C 0.9800 . ?
C00H C00R 1.393(3) . ?
C00H C00U 1.515(3) . ?
C00I C010 1.389(3) . ?
C00I C012 1.518(3) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.394(3) . ?
C00J C00M 1.380(3) . ?
C00K C00Y 1.522(3) . ?
C00L H00D 0.9900 . ?
C00L H00E 0.9900 . ?
C00L C00O 1.499(3) . ?
C00M H00M 0.9500 . ?
C00M C00R 1.388(3) . ?
C00N H00F 0.9900 . ?
C00N H00G 0.9900 . ?
C00N C00S 1.503(3) . ?
C00O H00H 0.9900 . ?
C00O H00I 0.9900 . ?
C00P C00V 1.522(3) . ?
C00P C00W 1.393(3) . ?
C00Q H00K 0.9800 . ?
C00Q H00L 0.9800 . ?
C00Q H00N 0.9800 . ?
C00R H00R 0.9500 . ?
C00S H00O 0.9900 . ?
C00S H00P 0.9900 . ?
C00T H00T 0.9500 . ?
C00T C00W 1.384(3) . ?
C00T C010 1.380(3) . ?
C00U H00U 1.0000 . ?
C00U C015 1.530(3) . ?
C00U C01D 1.523(3) . ?
C00V H00V 1.0000 . ?
C00V C01B 1.532(3) . ?
C00V C01C 1.526(3) . ?
C00W H00W 0.9500 . ?
C00X H00Q 0.9900 . ?
C00X H00S 0.9900 . ?
C00X C019 1.493(3) . ?
C00Y H00Y 1.0000 . ?
C00Y C017 1.536(3) . ?
C00Y C01E 1.520(3) . ?
C00Z H00X 0.9900 . ?
C00Z H00Z 0.9900 . ?
C00Z C016 1.498(3) . ?
C010 H010 0.9500 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H012 1.0000 . ?
C012 C01F 1.526(3) . ?
C012 C01K 1.528(3) . ?
C013 H6AA 0.9900 . ?
C013 H 0.9900 . ?
C013 C01H 1.493(3) . ?
C014 H7AA 0.9900 . ?
C014 HA 0.9900 . ?
C014 C01L 1.481(3) . ?
C015 H01D 0.9800 . ?
C015 H01E 0.9800 . ?
C015 H01F 0.9800 . ?
C016 H01G 0.9900 . ?
C016 H01H 0.9900 . ?
C017 H01I 0.9800 . ?
C017 H01J 0.9800 . ?
C017 H01K 0.9800 . ?
C018 H01L 0.9800 . ?
C018 H01M 0.9800 . ?
C018 H01N 0.9800 . ?
C019 H01O 0.9900 . ?
C019 H01P 0.9900 . ?
C01A H01Q 0.9900 . ?
C01A H01R 0.9900 . ?
C01A C01G 1.491(3) . ?
C01B H01S 0.9800 . ?
C01B H01T 0.9800 . ?
C01B H01U 0.9800 . ?
C01C H01V 0.9800 . ?
C01C H01W 0.9800 . ?
C01C H01X 0.9800 . ?
C01D H01Y 0.9800 . ?
C01D HB 0.9800 . ?
C01D HC 0.9800 . ?
C01E H01Z 0.9800 . ?
C01E HD 0.9800 . ?
C01E HE 0.9800 . ?
C01F H01 0.9800 . ?
C01F HF 0.9800 . ?
C01F HG 0.9800 . ?
C01G H0AA 0.9900 . ?
C01G HH 0.9900 . ?
C01H H8AA 0.9800 . ?
C01H HI 0.9800 . ?
C01H HJ 0.9800 . ?
C01I H1AA 0.9800 . ?
C01I HK 0.9800 . ?
C01I HL 0.9800 . ?
C01J H2AA 0.9800 . ?
C01J HM 0.9800 . ?
C01J HN 0.9800 . ?
C01K H3AA 0.9800 . ?
C01K HO 0.9800 . ?
C01K HP 0.9800 . ?
C01L H9AA 0.9800 . ?
C01L HQ 0.9800 . ?
C01L HR 0.9800 . ?
C01M H4AA 0.9900 . ?
C01M HS 0.9900 . ?
C01M C01N 1.501(4) . ?
C01N H5AA 0.9900 . ?
C01N HT 0.9900 . ?
