#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:41:12 +0300 (Wed, 05 May 2021) $
#$Revision: 264903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706911.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_7706911
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         '4(C44 H72 Fe K N6 Si2)'
_chemical_formula_sum            'C176 H288 Fe4 K4 N24 Si8'
_chemical_formula_weight         3344.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 117.192(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   20.857(3)
_cell_length_b                   13.086(2)
_cell_length_c                   19.863(3)
_cell_measurement_reflns_used    18133
_cell_measurement_temperature    100
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.9
_cell_volume                     4822.1(13)
_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                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_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  0.0940
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18133
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.904
_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    0.483
_exptl_absorpt_correction_T_max  0.9557
_exptl_absorpt_correction_T_min  0.4011
_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. = 0.750 (run 1)   max. = 1.786 (run 2)    spread = 1.0
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       needle
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.687
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.098
_exptl_crystal_size_rad          0.062
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1251P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3016
_reflns_number_total             4259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00121c2.cif
_cod_data_source_block           3_k_2dmap_fe
_cod_depositor_comments
'Adding full bibliography for 7706910--7706927.cif.'
_cod_original_cell_volume        4822.1(14)
_cod_database_code               7706911
_shelx_shelxl_version_number     2016/6
_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   0.954
_shelx_estimated_absorpt_t_min   0.732
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00H(H00I)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00E), C00E(H00F), C00F(H00G), C00G(H00H), C00I(H00J), C00J(H00K),
 C00K(H00L)
2.c Idealised Me refined as rotating group:
 C00C(H00B,H00C,H00D), C00L(H00M,H00N,H00O), C00M(H00P,H00Q,H00R), C00N(H00S,
 H00T,H00U), C00O(H00V,H00W,H00X), C00P(H00Y,H,HA), C00Q(H00Z,HB,HC), C00R(H00,
 HD,HE), C00S(H0AA,HF,HG)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Fe01 Fe 0.500000 0.18237(4) 0.750000 0.0352(2) Uani 1 2 d S T P . .
K002 K 0.500000 0.46452(7) 0.750000 0.0425(3) Uani 1 2 d S T P . .
Si03 Si 0.56634(5) 0.07135(7) 0.65666(5) 0.0390(3) Uani 1 1 d . . . . .
N004 N 0.55662(13) 0.18220(18) 0.69673(14) 0.0351(6) Uani 1 1 d . . . . .
N005 N 0.72755(14) 0.8707(2) 0.92277(17) 0.0473(7) Uani 1 1 d . . . . .
N006 N 0.58477(14) 0.6211(2) 0.84375(16) 0.0482(7) Uani 1 1 d . . . . .
C007 C 0.58216(16) 0.2801(2) 0.69006(17) 0.0365(7) Uani 1 1 d . . . . .
C008 C 0.65136(17) 0.3138(2) 0.74680(19) 0.0407(7) Uani 1 1 d . . . . .
C009 C 0.68139(17) 0.7907(3) 0.89774(18) 0.0411(7) Uani 1 1 d . . . . .
C00A C 0.47136(17) 0.3128(2) 0.56368(18) 0.0394(7) Uani 1 1 d . . . . .
H00A H 0.454342 0.250153 0.579569 0.047 Uiso 1 1 calc R . . . .
C00B C 0.54158(16) 0.3478(2) 0.63080(18) 0.0379(7) Uani 1 1 d . . . . .
C00C C 0.63749(16) 0.0858(3) 0.62465(19) 0.0428(8) Uani 1 1 d . . . . .
H00B H 0.625426 0.143621 0.589593 0.064 Uiso 1 1 calc GR . . . .
H00C H 0.640111 0.023166 0.598986 0.064 Uiso 1 1 calc GR . . . .
H00D H 0.684194 0.098222 0.668626 0.064 Uiso 1 1 calc GR . . . .
C00D C 0.60815(17) 0.7982(3) 0.88116(19) 0.0434(8) Uani 1 1 d . . . . .
H00E H 0.589188 0.860918 0.888301 0.052 Uiso 1 1 calc R . . . .
C00E C 0.70381(18) 0.6931(3) 0.88714(19) 0.0446(8) Uani 1 1 d . . . . .
H00F H 0.752499 0.681820 0.897692 0.054 Uiso 1 1 calc R . . . .
C00F C 0.56571(18) 0.4466(2) 0.63114(19) 0.0447(8) Uani 1 1 d . . . . .
H00G H 0.536768 0.491951 0.591501 0.054 Uiso 1 1 calc R . . . .
C00G C 0.63123(18) 0.4810(3) 0.6881(2) 0.0491(8) Uani 1 1 d . . . . .
H00H H 0.646645 0.549341 0.688070 0.059 Uiso 1 1 calc R . . . .
C00H C 0.70052(17) 0.2428(3) 0.81011(18) 0.0442(8) Uani 1 1 d . . . . .
H00I H 0.681834 0.171613 0.795548 0.053 Uiso 1 1 calc R . . . .
C00I C 0.67334(17) 0.4136(3) 0.7445(2) 0.0443(8) Uani 1 1 d . . . . .
H00J H 0.718662 0.435984 0.782920 0.053 Uiso 1 1 calc R . . . .
C00J C 0.56435(17) 0.7132(3) 0.85445(18) 0.0445(8) Uani 1 1 d . . . . .
H00K H 0.515077 0.721531 0.842642 0.053 Uiso 1 1 calc R . . . .
C00K C 0.65507(18) 0.6144(3) 0.8615(2) 0.0494(8) Uani 1 1 d . . . . .
H00L H 0.672462 0.549472 0.855849 0.059 Uiso 1 1 calc R . . . .
C00L C 0.47906(17) 0.0315(3) 0.5749(2) 0.0498(9) Uani 1 1 d . . . . .
H00M H 0.440425 0.034363 0.589991 0.075 Uiso 1 1 calc GR . . . .
H00N H 0.483504 -0.038472 0.559968 0.075 Uiso 1 1 calc GR . . . .
H00O H 0.467667 0.077765 0.532166 0.075 Uiso 1 1 calc GR . . . .
C00M C 0.41085(17) 0.3922(3) 0.5377(2) 0.0500(8) Uani 1 1 d . . . . .
H00P H 0.403624 0.413801 0.580977 0.075 Uiso 1 1 calc GR . . . .
H00Q H 0.366188 0.362129 0.498905 0.075 Uiso 1 1 calc GR . . . .
H00R H 0.424016 0.451565 0.516536 0.075 Uiso 1 1 calc GR . . . .
C00N C 0.48593(18) 0.2836(3) 0.49724(19) 0.0496(8) Uani 1 1 d . . . . .
H00S H 0.501662 0.344211 0.479789 0.074 Uiso 1 1 calc GR . . . .
H00T H 0.441708 0.256578 0.455754 0.074 Uiso 1 1 calc GR . . . .
H00U H 0.523754 0.231403 0.513672 0.074 Uiso 1 1 calc GR . . . .
C00O C 0.5945(2) -0.0378(3) 0.7256(2) 0.0583(10) Uani 1 1 d . . . . .
H00V H 0.642585 -0.024180 0.767001 0.087 Uiso 1 1 calc GR . . . .
H00W H 0.595622 -0.100957 0.699647 0.087 Uiso 1 1 calc GR . . . .
H00X H 0.559989 -0.045164 0.746051 0.087 Uiso 1 1 calc GR . . . .
C00P C 0.6993(2) 0.2679(3) 0.8846(2) 0.0563(9) Uani 1 1 d . . . . .
H00Y H 0.716538 0.337859 0.899874 0.084 Uiso 1 1 calc GR . . . .
H H 0.730583 0.220084 0.923894 0.084 Uiso 1 1 calc GR . . . .
HA H 0.649860 0.261785 0.877933 0.084 Uiso 1 1 calc GR . . . .
C00Q C 0.80146(17) 0.8612(3) 0.9331(2) 0.0520(9) Uani 1 1 d . . . . .
H00Z H 0.828916 0.815762 0.975951 0.078 Uiso 1 1 calc GR . . . .
HB H 0.824257 0.928769 0.943228 0.078 Uiso 1 1 calc GR . . . .
HC H 0.800671 0.832793 0.887101 0.078 Uiso 1 1 calc GR . . . .
C00R C 0.70642(19) 0.9667(3) 0.9440(2) 0.0562(10) Uani 1 1 d . . . . .
H00 H 0.672184 1.002525 0.898342 0.084 Uiso 1 1 calc GR . . . .
HD H 0.749184 1.009451 0.971324 0.084 Uiso 1 1 calc GR . . . .
HE H 0.683670 0.952769 0.976666 0.084 Uiso 1 1 calc GR . . . .
C00S C 0.77854(18) 0.2448(3) 0.8210(2) 0.0583(10) Uani 1 1 d . . . . .
H0AA H 0.778427 0.232846 0.772225 0.087 Uiso 1 1 calc GR . . . .
HF H 0.806670 0.191187 0.856787 0.087 Uiso 1 1 calc GR . . . .
HG H 0.800148 0.311574 0.840868 0.087 Uiso 1 1 calc GR . . . .
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
N004 Fe01 K002 90.07(7) 2_656 . ?
N004 Fe01 K002 90.07(7) . . ?
N004 Fe01 N004 179.87(14) 2_656 . ?
N006 K002 Fe01 137.26(6) . . ?
N006 K002 Fe01 137.26(6) 2_656 . ?
N006 K002 N006 85.48(12) . 2_656 ?
N006 K002 C007 122.92(8) 2_656 . ?
N006 K002 C007 118.56(8) 2_656 2_656 ?
N006 K002 C007 118.56(8) . . ?
N006 K002 C007 122.92(8) . 2_656 ?
N006 K002 C00B 99.07(8) . 2_656 ?
N006 K002 C00B 122.18(8) . . ?
N006 K002 C00B 122.18(8) 2_656 2_656 ?
N006 K002 C00B 99.07(8) 2_656 . ?
N006 K002 C00F 85.23(9) 2_656 . ?
N006 K002 C00F 85.23(9) . 2_656 ?
N006 K002 C00F 100.94(8) 2_656 2_656 ?
N006 K002 C00F 100.94(9) . . ?
N006 K002 C00G 94.55(9) 2_656 . ?
N006 K002 C00G 80.19(8) 2_656 2_656 ?
N006 K002 C00G 80.19(8) . . ?
N006 K002 C00G 94.55(9) . 2_656 ?
C007 K002 Fe01 45.93(5) . . ?
C007 K002 Fe01 45.93(5) 2_656 . ?
C007 K002 C007 91.87(11) 2_656 . ?
C007 K002 C00G 48.01(8) 2_656 2_656 ?
C007 K002 C00G 48.01(8) . . ?
C007 K002 C00G 139.05(8) 2_656 . ?
C007 K002 C00G 139.05(8) . 2_656 ?
C00B K002 Fe01 61.97(6) . . ?
C00B K002 Fe01 61.97(6) 2_656 . ?
C00B K002 C007 105.12(8) . 2_656 ?
C00B K002 C007 23.86(8) 2_656 2_656 ?
C00B K002 C007 105.12(8) 2_656 . ?
C00B K002 C007 23.86(8) . . ?
C00B K002 C00B 123.94(12) . 2_656 ?
C00B K002 C00G 143.20(8) 2_656 . ?
C00B K002 C00G 42.06(8) . . ?
C00B K002 C00G 143.20(9) . 2_656 ?
C00B K002 C00G 42.06(8) 2_656 2_656 ?
C00F K002 Fe01 85.84(6) 2_656 . ?
C00F K002 Fe01 85.84(6) . . ?
C00F K002 C007 129.80(9) . 2_656 ?
C00F K002 C007 42.17(8) . . ?
C00F K002 C007 42.17(8) 2_656 2_656 ?
C00F K002 C007 129.81(9) 2_656 . ?
C00F K002 C00B 147.18(9) 2_656 . ?
C00F K002 C00B 24.68(8) . . ?
C00F K002 C00B 24.68(8) 2_656 2_656 ?
C00F K002 C00B 147.18(9) . 2_656 ?
C00F K002 C00F 171.68(12) 2_656 . ?
C00F K002 C00G 23.54(8) . . ?
C00F K002 C00G 157.79(8) . 2_656 ?
C00F K002 C00G 23.54(8) 2_656 2_656 ?
C00F K002 C00G 157.79(8) 2_656 . ?
C00G K002 Fe01 93.55(6) . . ?
C00G K002 Fe01 93.55(6) 2_656 . ?
C00G K002 C00G 172.89(12) . 2_656 ?
N004 Si03 C00C 110.68(14) . . ?
N004 Si03 C00L 111.34(14) . . ?
N004 Si03 C00O 111.72(15) . . ?
C00C Si03 C00L 109.91(15) . . ?
C00C Si03 C00O 106.99(16) . . ?
C00L Si03 C00O 106.02(18) . . ?
Si03 N004 Fe01 119.53(13) . . ?
C007 N004 Fe01 113.86(19) . . ?
C007 N004 Si03 126.4(2) . . ?
C009 N005 C00Q 120.8(3) . . ?
C009 N005 C00R 121.0(3) . . ?
C00R N005 C00Q 118.1(3) . . ?
C00J N006 K002 128.5(2) . . ?
C00J N006 C00K 114.1(3) . . ?
C00K N006 K002 114.2(2) . . ?
N004 C007 K002 109.33(17) . . ?
N004 C007 C008 119.4(3) . . ?
C008 C007 K002 89.63(18) . . ?
C00B C007 K002 69.28(17) . . ?
C00B C007 N004 122.7(3) . . ?
C00B C007 C008 117.9(3) . . ?
C007 C008 C00H 121.1(3) . . ?
C00I C008 C007 119.4(3) . . ?
C00I C008 C00H 119.5(3) . . ?
N005 C009 C00D 123.0(3) . . ?
N005 C009 C00E 121.8(3) . . ?
C00E C009 C00D 115.2(3) . . ?
C00B C00A H00A 107.8 . . ?
C00M C00A H00A 107.8 . . ?
C00M C00A C00B 113.8(3) . . ?
C00M C00A C00N 109.6(3) . . ?
C00N C00A H00A 107.8 . . ?
C00N C00A C00B 109.7(3) . . ?
C007 C00B K002 86.87(18) . . ?
C007 C00B C00A 120.7(3) . . ?
C00A C00B K002 107.88(18) . . ?
C00F C00B K002 77.01(18) . . ?
C00F C00B C007 120.4(3) . . ?
C00F C00B C00A 118.9(3) . . ?
Si03 C00C H00B 109.5 . . ?
Si03 C00C H00C 109.5 . . ?
Si03 C00C H00D 109.5 . . ?
H00B C00C H00C 109.5 . . ?
H00B C00C H00D 109.5 . . ?
H00C C00C H00D 109.5 . . ?
C009 C00D H00E 120.4 . . ?
C00J C00D C009 119.3(3) . . ?
C00J C00D H00E 120.4 . . ?
C009 C00E H00F 120.1 . . ?
C00K C00E C009 119.7(3) . . ?
C00K C00E H00F 120.1 . . ?
K002 C00F H00G 103.8 . . ?
C00B C00F K002 78.31(18) . . ?
C00B C00F H00G 119.1 . . ?
C00B C00F C00G 121.7(3) . . ?
C00G C00F K002 88.3(2) . . ?
C00G C00F H00G 119.1 . . ?
K002 C00G H00H 112.2 . . ?
C00F C00G K002 68.18(18) . . ?
C00F C00G H00H 120.8 . . ?
C00I C00G K002 89.1(2) . . ?
C00I C00G C00F 118.5(3) . . ?
C00I C00G H00H 120.8 . . ?
C008 C00H H00I 107.7 . . ?
C008 C00H C00P 111.4(3) . . ?
C008 C00H C00S 112.0(3) . . ?
C00P C00H H00I 107.7 . . ?
C00P C00H C00S 110.2(3) . . ?
C00S C00H H00I 107.7 . . ?
C008 C00I H00J 119.0 . . ?
C00G C00I C008 122.0(3) . . ?
C00G C00I H00J 119.0 . . ?
N006 C00J C00D 126.0(3) . . ?
N006 C00J H00K 117.0 . . ?
C00D C00J H00K 117.0 . . ?
N006 C00K C00E 125.6(3) . . ?
N006 C00K H00L 117.2 . . ?
C00E C00K H00L 117.2 . . ?
Si03 C00L H00M 109.5 . . ?
Si03 C00L H00N 109.5 . . ?
Si03 C00L H00O 109.5 . . ?
H00M C00L H00N 109.5 . . ?
H00M C00L H00O 109.5 . . ?
H00N C00L H00O 109.5 . . ?
C00A C00M H00P 109.5 . . ?
C00A C00M H00Q 109.5 . . ?
C00A C00M H00R 109.5 . . ?
H00P C00M H00Q 109.5 . . ?
H00P C00M H00R 109.5 . . ?
H00Q C00M H00R 109.5 . . ?
C00A C00N H00S 109.5 . . ?
C00A C00N H00T 109.5 . . ?
C00A C00N H00U 109.5 . . ?
H00S C00N H00T 109.5 . . ?
H00S C00N H00U 109.5 . . ?
H00T C00N H00U 109.5 . . ?
Si03 C00O H00V 109.5 . . ?
Si03 C00O H00W 109.5 . . ?
Si03 C00O H00X 109.5 . . ?
H00V C00O H00W 109.5 . . ?
H00V C00O H00X 109.5 . . ?
H00W C00O H00X 109.5 . . ?
C00H C00P H00Y 109.5 . . ?
C00H C00P H 109.5 . . ?
C00H C00P HA 109.5 . . ?
H00Y C00P H 109.5 . . ?
H00Y C00P HA 109.5 . . ?
H C00P HA 109.5 . . ?
N005 C00Q H00Z 109.5 . . ?
N005 C00Q HB 109.5 . . ?
N005 C00Q HC 109.5 . . ?
H00Z C00Q HB 109.5 . . ?
H00Z C00Q HC 109.5 . . ?
HB C00Q HC 109.5 . . ?
N005 C00R H00 109.5 . . ?
N005 C00R HD 109.5 . . ?
N005 C00R HE 109.5 . . ?
H00 C00R HD 109.5 . . ?
H00 C00R HE 109.5 . . ?
HD C00R HE 109.5 . . ?
C00H C00S H0AA 109.5 . . ?
C00H C00S HF 109.5 . . ?
C00H C00S HG 109.5 . . ?
H0AA C00S HF 109.5 . . ?
H0AA C00S HG 109.5 . . ?
HF C00S HG 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
Fe01 K002 3.6922(13) . ?
Fe01 N004 1.912(3) 2_656 ?
Fe01 N004 1.912(3) . ?
K002 N006 2.790(3) 2_656 ?
K002 N006 2.790(3) . ?
K002 C007 3.471(3) . ?
K002 C007 3.471(3) 2_656 ?
K002 C00B 3.251(3) . ?
K002 C00B 3.251(3) 2_656 ?
K002 C00F 3.235(3) . ?
K002 C00F 3.235(3) 2_656 ?
K002 C00G 3.483(3) . ?
K002 C00G 3.483(3) 2_656 ?
Si03 N004 1.711(3) . ?
Si03 C00C 1.872(3) . ?
Si03 C00L 1.876(3) . ?
Si03 C00O 1.877(4) . ?
N004 C007 1.416(4) . ?
N005 C009 1.354(4) . ?
N005 C00Q 1.464(4) . ?
N005 C00R 1.456(4) . ?
N006 C00J 1.328(4) . ?
N006 C00K 1.345(4) . ?
C007 C008 1.436(4) . ?
C007 C00B 1.406(4) . ?
C008 C00H 1.523(5) . ?
C008 C00I 1.391(5) . ?
C009 C00D 1.411(4) . ?
C009 C00E 1.408(5) . ?
C00A H00A 1.0000 . ?
C00A C00B 1.532(4) . ?
C00A C00M 1.531(4) . ?
C00A C00N 1.532(5) . ?
C00B C00F 1.386(4) . ?
C00C H00B 0.9800 . ?
C00C H00C 0.9800 . ?
C00C H00D 0.9800 . ?
C00D H00E 0.9500 . ?
C00D C00J 1.381(5) . ?
C00E H00F 0.9500 . ?
C00E C00K 1.371(5) . ?
C00F H00G 0.9500 . ?
C00F C00G 1.392(5) . ?
C00G H00H 0.9500 . ?
C00G C00I 1.381(5) . ?
C00H H00I 1.0000 . ?
C00H C00P 1.528(5) . ?
C00H C00S 1.541(4) . ?
C00I H00J 0.9500 . ?
C00J H00K 0.9500 . ?
C00K H00L 0.9500 . ?
C00L H00M 0.9800 . ?
C00L H00N 0.9800 . ?
C00L H00O 0.9800 . ?
C00M H00P 0.9800 . ?
C00M H00Q 0.9800 . ?
C00M H00R 0.9800 . ?
C00N H00S 0.9800 . ?
C00N H00T 0.9800 . ?
C00N H00U 0.9800 . ?
C00O H00V 0.9800 . ?
C00O H00W 0.9800 . ?
C00O H00X 0.9800 . ?
C00P H00Y 0.9800 . ?
C00P H 0.9800 . ?
C00P HA 0.9800 . ?
C00Q H00Z 0.9800 . ?
C00Q HB 0.9800 . ?
C00Q HC 0.9800 . ?
C00R H00 0.9800 . ?
C00R HD 0.9800 . ?
C00R HE 0.9800 . ?
C00S H0AA 0.9800 . ?
C00S HF 0.9800 . ?
C00S HG 0.9800 . ?
