#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:24:37 +0200 (lun 06 de sep de 2021) $
#$Revision: 268799 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/79/7707907.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_7707907
loop_
_publ_author_name
'Weller, Ruth'
'Ruppach, Lutz'
'Shlyaykher, Alena'
'Tambornino, Frank'
'Werncke, C. Gunnar'
_publ_section_title
;
 Homoleptic quasilinear metal(i/ii) silylamides of Cr-Co with phenyl and
 allyl functions - impact of the oxidation state on secondary ligand
 interactions.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10947
_journal_page_last               10963
_journal_paper_doi               10.1039/d1dt01543e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C40 H56 Fe N2 Si2)'
_chemical_formula_sum            'C80 H112 Fe2 N4 Si4'
_chemical_formula_weight         1353.79
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-12 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                117.2580(10)
_cell_angle_beta                 90.819(2)
_cell_angle_gamma                97.965(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4603(5)
_cell_length_b                   19.4567(9)
_cell_length_c                   19.5695(9)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.24
_cell_volume                     3826.6(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      100.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_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  0.0571
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73224
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.289
_diffrn_reflns_theta_min         2.027
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0692 before and 0.0521 after correction. The Ratio of minimum to maximum transmission is 0.9603. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         17162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0408
_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)+(0.0254P)²+2.5563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12935
_reflns_number_total             17162
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01543e2.cif
_cod_data_source_block           fel1
_cod_depositor_comments
'Adding full bibliography for 7707896--7707917.cif.'
_cod_database_code               7707907
_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   0.942
_shelx_estimated_absorpt_t_min   0.883
_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:
 C01C(H01I), C01F(H01), C01H(H1AA), C01M(H01M), C01N(H01N), C01Q(H5AA),
 C01U(H01U), C01X(H8AA)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00M(H00M), C00R(H00R), C00U(H00U), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014),
 C016(H016), C017(H017), C019(H019), C01A(H01G), C01B(H01H), C01D(H01J),
 C01E(H01Z), C01G(H0AA), C01I(H01K), C01J(H01L), C01K(H2AA), C01P(H4AA),
 C01R(H01R), C01T(H7AA), C01V(H01V), C01W(H01W), C01Y(H01Y), C020(H020),
 C022(H022), C024(H024)
2.c Idealised Me refined as rotating group:
 C00N(H00A,H00B,H00C), C010(H01A,H01B,H01C), C015(H01S,H01T,H01X), C018(H01D,
 H01E,H01F), C01L(H3AA,H,HA), C01O(H01O,H01P,H01Q), C01S(H6AA,HB,HC), C01Z(H9AA,
 HD,HE), C021(H02A,H02B,H02C), C023(H02Z,HF,HG), C025(H02D,H02E,H02F),
 C026(H02G,H02H,H02I), C027(H02J,H02K,H02L), C028(H02,HH,HI), C029(H02M,H02N,
 H02O), C02A(H0BA,HJ,HK), C02B(H02P,H02Q,H02R), C02C(H02S,H02T,H02U), C02D(H1BA,
 HL,HM), C02E(H2BA,HN,HO), C02F(H3BA,HP,HQ), C02G(H02V,H02W,H02X), C02H(H4BA,HR,
 HS), C02I(H02Y,HT,HU)
;
_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 0.01703(2) 0.75383(2) 0.68593(2) 0.01271(6) Uani 1 1 d . . . . .
Fe2 Fe 0.59693(2) 0.75233(2) 0.18622(2) 0.01313(7) Uani 1 1 d . . . . .
Si4 Si 0.80013(4) 0.81190(3) 0.12449(3) 0.01284(11) Uani 1 1 d . . . . .
Si2 Si 0.24161(4) 0.68579(3) 0.67054(3) 0.01287(11) Uani 1 1 d . . . . .
Si3 Si 0.33810(4) 0.68371(3) 0.16389(3) 0.01266(11) Uani 1 1 d . . . . .
Si1 Si -0.15335(5) 0.81663(3) 0.62448(3) 0.01504(11) Uani 1 1 d . . . . .
N2 N 0.14225(13) 0.73156(9) 0.73420(8) 0.0111(3) Uani 1 1 d . . . . .
N1 N -0.14246(13) 0.77033(9) 0.67998(9) 0.0117(3) Uani 1 1 d . . . . .
N4 N 0.76414(13) 0.76957(9) 0.18303(8) 0.0113(3) Uani 1 1 d . . . . .
N3 N 0.45871(13) 0.72998(9) 0.23040(8) 0.0119(3) Uani 1 1 d . . . . .
C00B C 0.84729(15) 0.74885(10) 0.22238(11) 0.0125(4) Uani 1 1 d . . . . .
C00C C 0.15023(15) 0.75142(10) 0.81422(10) 0.0113(4) Uani 1 1 d . . . . .
C00D C -0.23520(15) 0.74756(11) 0.71684(10) 0.0120(4) Uani 1 1 d . . . . .
C00E C 0.45763(15) 0.74960(11) 0.31024(10) 0.0130(4) Uani 1 1 d . . . . .
C00F C 0.09366(16) 0.69874(11) 0.83960(10) 0.0129(4) Uani 1 1 d . . . . .
C00G C 0.89316(16) 0.80215(11) 0.29894(11) 0.0137(4) Uani 1 1 d . . . . .
C00H C 0.48926(17) 0.71961(12) 0.41570(11) 0.0194(4) Uani 1 1 d . . . . .
H00H H 0.509095 0.684469 0.433619 0.023 Uiso 1 1 calc R . . . .
C00I C 0.21160(16) 0.82519(11) 0.86976(10) 0.0129(4) Uani 1 1 d . . . . .
C00J C 0.10021(17) 0.72059(11) 0.91802(11) 0.0170(4) Uani 1 1 d . . . . .
H00J H 0.062943 0.684908 0.934787 0.020 Uiso 1 1 calc R . . . .
C00K C 0.88198(16) 0.67407(11) 0.18620(11) 0.0148(4) Uani 1 1 d . . . . .
C00L C -0.25254(16) 0.79811(11) 0.79422(11) 0.0155(4) Uani 1 1 d . . . . .
C00M C 0.97231(17) 0.77983(11) 0.33681(11) 0.0181(4) Uani 1 1 d . . . . .
H00M H 1.003621 0.815640 0.388132 0.022 Uiso 1 1 calc R . . . .
C00N C 0.22456(17) 0.74528(12) 0.16760(12) 0.0204(4) Uani 1 1 d . . . . .
H00A H 0.186394 0.760539 0.215800 0.031 Uiso 1 1 calc GR . . . .
H00B H 0.164954 0.715226 0.123642 0.031 Uiso 1 1 calc GR . . . .
H00C H 0.262770 0.792374 0.165312 0.031 Uiso 1 1 calc GR . . . .
C1 C 0.00766(16) 0.84401(10) 0.61531(10) 0.0133(4) Uani 1 1 d . . . . .
C00P C -0.30778(16) 0.67324(11) 0.67769(11) 0.0147(4) Uani 1 1 d . . . . .
C2 C 0.15964(17) 0.65484(10) 0.57412(11) 0.0148(4) Uani 1 1 d . . . . .
C00R C 0.15953(17) 0.79289(12) 0.97236(11) 0.0187(4) Uani 1 1 d . . . . .
H00R H 0.162619 0.806873 1.025744 0.022 Uiso 1 1 calc R . . . .
C4 C 0.65566(16) 0.84429(10) 0.11508(10) 0.0127(4) Uani 1 1 d . . . . .
C00T C 0.48931(16) 0.69798(11) 0.33731(11) 0.0146(4) Uani 1 1 d . . . . .
C00U C 0.08688(16) 0.89158(10) 0.68125(11) 0.0144(4) Uani 1 1 d . . . . .
H00U H 0.058761 0.908403 0.730917 0.017 Uiso 1 1 calc R . . . .
C3 C 0.40706(16) 0.65489(10) 0.06964(11) 0.0144(4) Uani 1 1 d . . . . .
C00W C 0.21403(17) 0.84421(11) 0.94768(11) 0.0167(4) Uani 1 1 d . . . . .
H00W H 0.254417 0.894006 0.984849 0.020 Uiso 1 1 calc R . . . .
C00X C 0.42812(16) 0.82252(11) 0.36406(11) 0.0150(4) Uani 1 1 d . . . . .
C00Y C 0.60096(16) 0.89062(10) 0.18103(11) 0.0141(4) Uani 1 1 d . . . . .
H00Y H 0.637623 0.905617 0.230747 0.017 Uiso 1 1 calc R . . . .
C00Z C 0.96094(16) 0.65452(11) 0.22667(12) 0.0186(4) Uani 1 1 d . . . . .
H00Z H 0.984041 0.604236 0.202369 0.022 Uiso 1 1 calc R . . . .
C010 C 0.27641(18) 0.59687(11) 0.67546(12) 0.0196(4) Uani 1 1 d . . . . .
H01A H 0.310271 0.611941 0.727589 0.029 Uiso 1 1 calc GR . . . .
H01B H 0.333457 0.573293 0.638178 0.029 Uiso 1 1 calc GR . . . .
H01C H 0.203705 0.558820 0.663191 0.029 Uiso 1 1 calc GR . . . .
C011 C 0.50303(17) 0.61370(11) 0.05322(11) 0.0158(4) Uani 1 1 d . . . . .
H011 H 0.534121 0.601247 0.090691 0.019 Uiso 1 1 calc R . . . .
C012 C 0.04249(17) 0.61464(11) 0.55594(11) 0.0170(4) Uani 1 1 d . . . . .
H012 H 0.003899 0.603840 0.593421 0.020 Uiso 1 1 calc R . . . .
C013 C 0.49437(17) 0.91487(11) 0.17489(11) 0.0178(4) Uani 1 1 d . . . . .
H013 H 0.458816 0.945729 0.220172 0.021 Uiso 1 1 calc R . . . .
C014 C 1.00631(17) 0.70651(12) 0.30120(12) 0.0206(4) Uani 1 1 d . . . . .
H014 H 1.060271 0.692258 0.327865 0.025 Uiso 1 1 calc R . . . .
C015 C 0.26132(17) 0.59422(11) 0.16720(12) 0.0197(4) Uani 1 1 d . . . . .
H01S H 0.315917 0.556495 0.155530 0.029 Uiso 1 1 calc GR . . . .
H01T H 0.192500 0.570534 0.128983 0.029 Uiso 1 1 calc GR . . . .
H01X H 0.235250 0.608702 0.218822 0.029 Uiso 1 1 calc GR . . . .
C016 C 0.05402(17) 0.82072(11) 0.54352(11) 0.0179(4) Uani 1 1 d . . . . .
H016 H 0.003572 0.787943 0.497768 0.021 Uiso 1 1 calc R . . . .
C017 C 0.46110(18) 0.79086(12) 0.46808(11) 0.0213(4) Uani 1 1 d . . . . .
H017 H 0.462090 0.804765 0.521406 0.026 Uiso 1 1 calc R . . . .
C018 C 0.38352(17) 0.74934(12) 0.67712(12) 0.0204(4) Uani 1 1 d . . . . .
H01D H 0.366771 0.794020 0.670385 0.031 Uiso 1 1 calc GR . . . .
H01E H 0.431995 0.718957 0.636631 0.031 Uiso 1 1 calc GR . . . .
H01F H 0.426334 0.768421 0.727795 0.031 Uiso 1 1 calc GR . . . .
C019 C 0.43159(17) 0.84144(12) 0.44184(11) 0.0199(4) Uani 1 1 d . . . . .
H019 H 0.413046 0.890675 0.477911 0.024 Uiso 1 1 calc R . . . .
C01A C -0.34161(17) 0.77358(12) 0.82992(11) 0.0194(4) Uani 1 1 d . . . . .
H01G H -0.354109 0.807675 0.881716 0.023 Uiso 1 1 calc R . . . .
C01B C -0.39469(17) 0.65138(12) 0.71640(12) 0.0190(4) Uani 1 1 d . . . . .
H01H H -0.442976 0.601319 0.690313 0.023 Uiso 1 1 calc R . . . .
C01C C 0.27225(17) 0.88628(11) 0.84819(11) 0.0162(4) Uani 1 1 d . . . . .
H01I H 0.264908 0.862754 0.790622 0.019 Uiso 1 1 calc R . . . .
C01D C -0.41195(17) 0.70091(12) 0.79171(12) 0.0215(4) Uani 1 1 d . . . . .
H01J H -0.471784 0.685165 0.817130 0.026 Uiso 1 1 calc R . . . .
C01E C 0.36324(18) 0.67066(11) 0.01182(11) 0.0198(4) Uani 1 1 d . . . . .
H01Z H 0.298427 0.698438 0.020902 0.024 Uiso 1 1 calc R . . . .
C01F C 0.83267(17) 0.61386(11) 0.10514(11) 0.0184(4) Uani 1 1 d . . . . .
H01 H 0.782183 0.639176 0.084292 0.022 Uiso 1 1 calc R . . . .
C01G C 0.44003(18) 0.89416(11) 0.10304(12) 0.0204(4) Uani 1 1 d . . . . .
H0AA H 0.367604 0.911105 0.098908 0.024 Uiso 1 1 calc R . . . .
C01H C 0.39596(17) 0.88211(11) 0.34011(11) 0.0177(4) Uani 1 1 d . . . . .
H1AA H 0.392950 0.858040 0.282568 0.021 Uiso 1 1 calc R . . . .
C01I C 0.24700(17) 0.89124(11) 0.60370(12) 0.0197(4) Uani 1 1 d . . . . .
H01K H 0.327559 0.907378 0.599577 0.024 Uiso 1 1 calc R . . . .
C01J C -0.01838(19) 0.59027(12) 0.48447(11) 0.0221(4) Uani 1 1 d . . . . .
H01L H -0.098081 0.564410 0.474155 0.026 Uiso 1 1 calc R . . . .
C01K C 0.59721(18) 0.82411(11) 0.04329(11) 0.0192(4) Uani 1 1 d . . . . .
H2AA H 0.631144 0.792636 -0.002498 0.023 Uiso 1 1 calc R . . . .
C01L C 0.83713(19) 0.74538(12) 0.02600(12) 0.0250(5) Uani 1 1 d . . . . .
H3AA H 0.908832 0.724685 0.029814 0.037 Uiso 1 1 calc GR . . . .
H H 0.850623 0.774525 -0.003611 0.037 Uiso 1 1 calc GR . . . .
HA H 0.771436 0.701884 -0.000103 0.037 Uiso 1 1 calc GR . . . .
C01M C -0.29310(17) 0.61613(11) 0.59481(11) 0.0185(4) Uani 1 1 d . . . . .
H01M H -0.226819 0.641170 0.576839 0.022 Uiso 1 1 calc R . . . .
C01N C 0.01846(17) 0.62066(11) 0.78512(11) 0.0164(4) Uani 1 1 d . . . . .
H01N H 0.029223 0.611005 0.731002 0.020 Uiso 1 1 calc R . . . .
C01O C 0.21180(19) 0.95884(11) 0.88005(12) 0.0230(5) Uani 1 1 d . . . . .
H01O H 0.128136 0.943453 0.860499 0.034 Uiso 1 1 calc GR . . . .
H01P H 0.250220 0.996280 0.863510 0.034 Uiso 1 1 calc GR . . . .
H01Q H 0.218315 0.983279 0.936546 0.034 Uiso 1 1 calc GR . . . .
C01P C 0.55365(18) 0.59069(11) -0.01651(11) 0.0204(4) Uani 1 1 d . . . . .
H4AA H 0.619146 0.563469 -0.025982 0.025 Uiso 1 1 calc R . . . .
C01Q C 0.53001(18) 0.62091(11) 0.28539(11) 0.0186(4) Uani 1 1 d . . . . .
H5AA H 0.518250 0.611156 0.230757 0.022 Uiso 1 1 calc R . . . .
C01R C 0.17145(18) 0.84431(12) 0.53764(12) 0.0214(4) Uani 1 1 d . . . . .
H01R H 0.200317 0.828313 0.488252 0.026 Uiso 1 1 calc R . . . .
C01S C 0.92517(17) 0.89569(12) 0.16761(12) 0.0207(4) Uani 1 1 d . . . . .
H6AA H 0.903818 0.936464 0.216087 0.031 Uiso 1 1 calc GR . . . .
HB H 0.941660 0.917214 0.131586 0.031 Uiso 1 1 calc GR . . . .
HC H 0.995722 0.877389 0.177799 0.031 Uiso 1 1 calc GR . . . .
C01T C 0.50858(19) 0.60748(12) -0.07194(11) 0.0240(5) Uani 1 1 d . . . . .
H7AA H 0.543449 0.592241 -0.119432 0.029 Uiso 1 1 calc R . . . .
C01U C -0.17520(17) 0.87738(11) 0.84129(11) 0.0190(4) Uani 1 1 d . . . . .
H01U H -0.118858 0.886250 0.806486 0.023 Uiso 1 1 calc R . . . .
C01V C 0.20512(17) 0.91449(11) 0.67544(11) 0.0176(4) Uani 1 1 d . . . . .
H01V H 0.257000 0.946097 0.720767 0.021 Uiso 1 1 calc R . . . .
C01W C 0.21342(18) 0.66701(12) 0.51576(11) 0.0200(4) Uani 1 1 d . . . . .
H01W H 0.292623 0.693648 0.525709 0.024 Uiso 1 1 calc R . . . .
C01X C 0.85661(17) 0.88257(11) 0.34265(11) 0.0164(4) Uani 1 1 d . . . . .
H8AA H 0.809043 0.891721 0.305237 0.020 Uiso 1 1 calc R . . . .
C01Y C 0.0373(2) 0.60377(12) 0.42871(12) 0.0252(5) Uani 1 1 d . . . . .
H01Y H -0.004045 0.587508 0.380006 0.030 Uiso 1 1 calc R . . . .
C01Z C 0.96253(18) 0.94889(11) 0.37748(12) 0.0231(5) Uani 1 1 d . . . . .
H9AA H 1.008479 0.942794 0.416414 0.035 Uiso 1 1 calc GR . . . .
HD H 0.934360 0.999398 0.401668 0.035 Uiso 1 1 calc GR . . . .
HE H 1.012621 0.946952 0.336666 0.035 Uiso 1 1 calc GR . . . .
C020 C 0.49156(18) 0.84871(12) 0.03727(12) 0.0224(4) Uani 1 1 d . . . . .
H020 H 0.454416 0.834340 -0.012162 0.027 Uiso 1 1 calc R . . . .
C021 C 0.40459(18) 0.90951(13) 0.87585(13) 0.0260(5) Uani 1 1 d . . . . .
H02A H 0.414213 0.938076 0.932351 0.039 Uiso 1 1 calc GR . . . .
H02B H 0.442867 0.943063 0.854795 0.039 Uiso 1 1 calc GR . . . .
H02C H 0.441102 0.862220 0.858033 0.039 Uiso 1 1 calc GR . . . .
C022 C 0.4123(2) 0.64663(12) -0.05820(12) 0.0250(5) Uani 1 1 d . . . . .
H022 H 0.380005 0.656993 -0.096844 0.030 Uiso 1 1 calc R . . . .
C023 C 0.4911(2) 0.95607(12) 0.37390(12) 0.0275(5) Uani 1 1 d . . . . .
H02Z H 0.497527 0.979707 0.430355 0.041 Uiso 1 1 calc GR . . . .
HF H 0.468966 0.993756 0.357863 0.041 Uiso 1 1 calc GR . . . .
HG H 0.567391 0.941846 0.354987 0.041 Uiso 1 1 calc GR . . . .
C024 C 0.1541(2) 0.64123(13) 0.44402(12) 0.0262(5) Uani 1 1 d . . . . .
H024 H 0.193365 0.649172 0.405168 0.031 Uiso 1 1 calc R . . . .
C025 C -0.22847(19) 0.75504(14) 0.52536(13) 0.0304(5) Uani 1 1 d . . . . .
H02D H -0.191959 0.707951 0.498903 0.046 Uiso 1 1 calc GR . . . .
H02E H -0.220432 0.785030 0.496377 0.046 Uiso 1 1 calc GR . . . .
H02F H -0.312509 0.739760 0.528695 0.046 Uiso 1 1 calc GR . . . .
C026 C -0.11306(18) 0.62377(13) 0.79800(13) 0.0259(5) Uani 1 1 d . . . . .
H02G H -0.125712 0.633055 0.850757 0.039 Uiso 1 1 calc GR . . . .
H02H H -0.160639 0.573851 0.761211 0.039 Uiso 1 1 calc GR . . . .
H02I H -0.136703 0.666381 0.790232 0.039 Uiso 1 1 calc GR . . . .
C027 C 0.0549(2) 0.55236(12) 0.79407(12) 0.0262(5) Uani 1 1 d . . . . .
H02J H 0.138779 0.550559 0.785634 0.039 Uiso 1 1 calc GR . . . .
H02K H 0.007182 0.503125 0.756093 0.039 Uiso 1 1 calc GR . . . .
H02L H 0.042216 0.559610 0.846206 0.039 Uiso 1 1 calc GR . . . .
C028 C 0.7543(2) 0.54313(12) 0.10525(14) 0.0331(6) Uani 1 1 d . . . . .
H02 H 0.802094 0.516679 0.124644 0.050 Uiso 1 1 calc GR . . . .
HH H 0.720393 0.506520 0.052563 0.050 Uiso 1 1 calc GR . . . .
HI H 0.690369 0.561090 0.138605 0.050 Uiso 1 1 calc GR . . . .
C029 C -0.2245(2) 0.90617(14) 0.67039(15) 0.0340(6) Uani 1 1 d . . . . .
H02M H -0.304211 0.892158 0.682501 0.051 Uiso 1 1 calc GR . . . .
H02N H -0.229674 0.928435 0.634749 0.051 Uiso 1 1 calc GR . . . .
H02O H -0.177105 0.944882 0.718009 0.051 Uiso 1 1 calc GR . . . .
C02A C 0.7777(2) 0.88484(13) 0.40614(12) 0.0285(5) Uani 1 1 d . . . . .
H0BA H 0.709152 0.842971 0.383250 0.043 Uiso 1 1 calc GR . . . .
HJ H 0.750713 0.935692 0.431352 0.043 Uiso 1 1 calc GR . . . .
HK H 0.822995 0.877315 0.444373 0.043 Uiso 1 1 calc GR . . . .
C02B C -0.10177(19) 0.87876(13) 0.90814(12) 0.0269(5) Uani 1 1 d . . . . .
H02P H -0.154783 0.870929 0.943705 0.040 Uiso 1 1 calc GR . . . .
H02Q H -0.049719 0.929472 0.935680 0.040 Uiso 1 1 calc GR . . . .
H02R H -0.053852 0.836761 0.887762 0.040 Uiso 1 1 calc GR . . . .
C02C C -0.2477(2) 0.94454(12) 0.87159(13) 0.0288(5) Uani 1 1 d . . . . .
H02S H -0.296152 0.941859 0.828508 0.043 Uiso 1 1 calc GR . . . .
H02T H -0.194050 0.994823 0.896323 0.043 Uiso 1 1 calc GR . . . .
H02U H -0.299165 0.939830 0.909303 0.043 Uiso 1 1 calc GR . . . .
C02D C 0.4598(2) 0.55174(13) 0.29182(13) 0.0312(5) Uani 1 1 d . . . . .
H1BA H 0.474575 0.558437 0.344134 0.047 Uiso 1 1 calc GR . . . .
HL H 0.484693 0.502988 0.254504 0.047 Uiso 1 1 calc GR . . . .
HM H 0.375248 0.549408 0.280945 0.047 Uiso 1 1 calc GR . . . .
C02E C 0.2752(2) 0.90456(13) 0.36426(14) 0.0306(5) Uani 1 1 d . . . . .
H2BA H 0.215885 0.857013 0.345657 0.046 Uiso 1 1 calc GR . . . .
HN H 0.253448 0.937517 0.341984 0.046 Uiso 1 1 calc GR . . . .
HO H 0.278610 0.933591 0.420666 0.046 Uiso 1 1 calc GR . . . .
C02F C 0.66208(19) 0.62637(13) 0.30475(13) 0.0293(5) Uani 1 1 d . . . . .
H3BA H 0.707237 0.668839 0.297568 0.044 Uiso 1 1 calc GR . . . .
HP H 0.687742 0.576694 0.270551 0.044 Uiso 1 1 calc GR . . . .
HQ H 0.675715 0.637057 0.358509 0.044 Uiso 1 1 calc GR . . . .
C02G C -0.40466(19) 0.59859(13) 0.54172(12) 0.0290(5) Uani 1 1 d . . . . .
H02V H -0.470236 0.571594 0.556504 0.044 Uiso 1 1 calc GR . . . .
H02W H -0.390118 0.565140 0.488155 0.044 Uiso 1 1 calc GR . . . .
H02X H -0.424991 0.647825 0.546551 0.044 Uiso 1 1 calc GR . . . .
C02H C 0.9306(2) 0.58612(14) 0.05119(13) 0.0360(6) Uani 1 1 d . . . . .
H4BA H 0.982324 0.631634 0.053113 0.054 Uiso 1 1 calc GR . . . .
HR H 0.895075 0.552217 -0.001712 0.054 Uiso 1 1 calc GR . . . .
HS H 0.976994 0.556769 0.067630 0.054 Uiso 1 1 calc GR . . . .
C02I C -0.2601(2) 0.53962(13) 0.58826(14) 0.0326(6) Uani 1 1 d . . . . .
H02Y H -0.187887 0.551524 0.621790 0.049 Uiso 1 1 calc GR . . . .
HT H -0.246480 0.505458 0.534682 0.049 Uiso 1 1 calc GR . . . .
HU H -0.324721 0.513057 0.604141 0.049 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'
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
N2 Fe1 N1 150.69(6) . . ?
N4 Fe2 N3 152.21(6) . . ?
N4 Si4 C4 100.22(8) . . ?
N4 Si4 C01L 116.19(9) . . ?
N4 Si4 C01S 113.29(8) . . ?
C01L Si4 C4 108.17(9) . . ?
C01L Si4 C01S 106.64(10) . . ?
C01S Si4 C4 112.28(9) . . ?
N2 Si2 C2 102.43(8) . . ?
N2 Si2 C010 112.99(8) . . ?
N2 Si2 C018 115.54(8) . . ?
C010 Si2 C2 109.23(9) . . ?
C018 Si2 C2 107.68(9) . . ?
C018 Si2 C010 108.57(9) . . ?
N3 Si3 C00N 116.17(8) . . ?
N3 Si3 C3 102.27(8) . . ?
N3 Si3 C015 112.56(8) . . ?
C00N Si3 C3 107.69(9) . . ?
C00N Si3 C015 108.02(9) . . ?
C015 Si3 C3 109.81(9) . . ?
N1 Si1 C1 100.56(8) . . ?
N1 Si1 C025 116.19(9) . . ?
N1 Si1 C029 114.23(9) . . ?
C025 Si1 C1 108.00(9) . . ?
C025 Si1 C029 107.14(11) . . ?
C029 Si1 C1 110.40(10) . . ?
Si2 N2 Fe1 112.17(8) . . ?
C00C N2 Fe1 122.89(11) . . ?
C00C N2 Si2 124.94(12) . . ?
Si1 N1 Fe1 108.86(8) . . ?
C00D N1 Fe1 124.42(12) . . ?
C00D N1 Si1 126.72(12) . . ?
Si4 N4 Fe2 110.24(8) . . ?
C00B N4 Fe2 124.91(12) . . ?
C00B N4 Si4 124.84(12) . . ?
Si3 N3 Fe2 112.63(8) . . ?
C00E N3 Fe2 122.96(12) . . ?
C00E N3 Si3 124.41(12) . . ?
C00G C00B N4 120.18(16) . . ?
C00G C00B C00K 119.35(17) . . ?
C00K C00B N4 120.45(16) . . ?
C00F C00C N2 120.61(16) . . ?
C00I C00C N2 120.47(16) . . ?
C00I C00C C00F 118.88(16) . . ?
C00L C00D N1 120.02(16) . . ?
C00L C00D C00P 119.32(16) . . ?
C00P C00D N1 120.62(16) . . ?
C00T C00E N3 120.83(16) . . ?
C00T C00E C00X 118.93(16) . . ?
C00X C00E N3 120.21(17) . . ?
C00C C00F C01N 122.82(16) . . ?
C00J C00F C00C 119.30(17) . . ?
C00J C00F C01N 117.75(17) . . ?
C00B C00G C01X 122.35(16) . . ?
C00M C00G C00B 119.10(17) . . ?
C00M C00G C01X 118.53(17) . . ?
C00T C00H H00H 119.2 . . ?
C017 C00H H00H 119.2 . . ?
C017 C00H C00T 121.68(19) . . ?
C00C C00I C01C 122.62(16) . . ?
C00W C00I C00C 119.25(17) . . ?
C00W C00I C01C 118.10(17) . . ?
C00F C00J H00J 119.1 . . ?
C00R C00J C00F 121.82(18) . . ?
C00R C00J H00J 119.1 . . ?
C00B C00K C01F 121.50(17) . . ?
C00Z C00K C00B 119.31(18) . . ?
C00Z C00K C01F 119.17(17) . . ?
C00D C00L C01U 122.56(17) . . ?
C01A C00L C00D 119.03(18) . . ?
C01A C00L C01U 118.37(17) . . ?
C00G C00M H00M 119.3 . . ?
C014 C00M C00G 121.47(18) . . ?
C014 C00M H00M 119.3 . . ?
Si3 C00N H00A 109.5 . . ?
Si3 C00N H00B 109.5 . . ?
Si3 C00N H00C 109.5 . . ?
H00A C00N H00B 109.5 . . ?
H00A C00N H00C 109.5 . . ?
H00B C00N H00C 109.5 . . ?
C00U C1 Si1 120.90(14) . . ?
C016 C1 Si1 122.32(14) . . ?
C016 C1 C00U 116.75(17) . . ?
C00D C00P C01M 121.86(16) . . ?
C01B C00P C00D 119.26(17) . . ?
C01B C00P C01M 118.88(17) . . ?
C012 C2 Si2 121.18(14) . . ?
C01W C2 Si2 122.12(15) . . ?
C01W C2 C012 116.63(17) . . ?
C00J C00R H00R 120.6 . . ?
C00W C00R C00J 118.84(18) . . ?
C00W C00R H00R 120.6 . . ?
C00Y C4 Si4 120.82(14) . . ?
C01K C4 Si4 122.57(14) . . ?
C01K C4 C00Y 116.60(17) . . ?
C00E C00T C01Q 123.12(16) . . ?
C00H C00T C00E 119.28(18) . . ?
C00H C00T C01Q 117.52(18) . . ?
C1 C00U H00U 119.2 . . ?
C01V C00U C1 121.65(17) . . ?
C01V C00U H00U 119.2 . . ?
C011 C3 Si3 120.81(14) . . ?
C01E C3 Si3 122.26(15) . . ?
C01E C3 C011 116.89(17) . . ?
C00I C00W H00W 119.1 . . ?
C00R C00W C00I 121.89(18) . . ?
C00R C00W H00W 119.1 . . ?
C00E C00X C01H 122.29(16) . . ?
C019 C00X C00E 119.16(18) . . ?
C019 C00X C01H 118.52(17) . . ?
C4 C00Y H00Y 119.3 . . ?
C013 C00Y C4 121.40(18) . . ?
C013 C00Y H00Y 119.3 . . ?
C00K C00Z H00Z 119.3 . . ?
C014 C00Z C00K 121.48(18) . . ?
C014 C00Z H00Z 119.3 . . ?
Si2 C010 H01A 109.5 . . ?
Si2 C010 H01B 109.5 . . ?
Si2 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C3 C011 H011 119.2 . . ?
C01P C011 C3 121.65(18) . . ?
C01P C011 H011 119.2 . . ?
C2 C012 H012 119.1 . . ?
C01J C012 C2 121.77(18) . . ?
C01J C012 H012 119.1 . . ?
C00Y C013 H013 119.9 . . ?
C01G C013 C00Y 120.19(18) . . ?
C01G C013 H013 119.9 . . ?
C00M C014 H014 120.4 . . ?
C00Z C014 C00M 119.29(18) . . ?
C00Z C014 H014 120.4 . . ?
Si3 C015 H01S 109.5 . . ?
Si3 C015 H01T 109.5 . . ?
Si3 C015 H01X 109.5 . . ?
H01S C015 H01T 109.5 . . ?
H01S C015 H01X 109.5 . . ?
H01T C015 H01X 109.5 . . ?
C1 C016 H016 119.2 . . ?
C01R C016 C1 121.65(18) . . ?
C01R C016 H016 119.2 . . ?
C00H C017 H017 120.5 . . ?
C019 C017 C00H 119.01(18) . . ?
C019 C017 H017 120.5 . . ?
Si2 C018 H01D 109.5 . . ?
Si2 C018 H01E 109.5 . . ?
Si2 C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C00X C019 H019 119.0 . . ?
C017 C019 C00X 121.92(19) . . ?
C017 C019 H019 119.0 . . ?
C00L C01A H01G 119.2 . . ?
C01D C01A C00L 121.53(18) . . ?
C01D C01A H01G 119.2 . . ?
C00P C01B H01H 119.3 . . ?
C01D C01B C00P 121.36(19) . . ?
C01D C01B H01H 119.3 . . ?
C00I C01C H01I 107.9 . . ?
C00I C01C C01O 111.03(16) . . ?
C00I C01C C021 111.76(16) . . ?
C01O C01C H01I 107.9 . . ?
C01O C01C C021 110.31(17) . . ?
C021 C01C H01I 107.9 . . ?
C01A C01D H01J 120.3 . . ?
C01B C01D C01A 119.49(18) . . ?
C01B C01D H01J 120.3 . . ?
C3 C01E H01Z 119.2 . . ?
C022 C01E C3 121.52(19) . . ?
C022 C01E H01Z 119.2 . . ?
C00K C01F H01 107.8 . . ?
C00K C01F C028 111.24(17) . . ?
C00K C01F C02H 112.05(16) . . ?
C028 C01F H01 107.8 . . ?
C02H C01F H01 107.8 . . ?
C02H C01F C028 109.86(18) . . ?
C013 C01G H0AA 120.1 . . ?
C020 C01G C013 119.73(18) . . ?
C020 C01G H0AA 120.1 . . ?
C00X C01H H1AA 108.0 . . ?
C00X C01H C023 110.61(17) . . ?
C00X C01H C02E 112.20(16) . . ?
C023 C01H H1AA 108.0 . . ?
C02E C01H H1AA 108.0 . . ?
C02E C01H C023 109.81(17) . . ?
C01R C01I H01K 120.0 . . ?
C01V C01I H01K 120.0 . . ?
C01V C01I C01R 119.97(18) . . ?
C012 C01J H01L 120.1 . . ?
C01Y C01J C012 119.86(19) . . ?
C01Y C01J H01L 120.1 . . ?
C4 C01K H2AA 119.0 . . ?
C020 C01K C4 121.94(18) . . ?
C020 C01K H2AA 119.0 . . ?
Si4 C01L H3AA 109.5 . . ?
Si4 C01L H 109.5 . . ?
Si4 C01L HA 109.5 . . ?
H3AA C01L H 109.5 . . ?
H3AA C01L HA 109.5 . . ?
H C01L HA 109.5 . . ?
C00P C01M H01M 107.8 . . ?
C00P C01M C02G 111.47(16) . . ?
C00P C01M C02I 111.57(17) . . ?
C02G C01M H01M 107.8 . . ?
C02G C01M C02I 110.24(18) . . ?
C02I C01M H01M 107.8 . . ?
C00F C01N H01N 108.1 . . ?
C00F C01N C026 110.36(16) . . ?
C00F C01N C027 112.31(16) . . ?
C026 C01N H01N 108.1 . . ?
C027 C01N H01N 108.1 . . ?
C027 C01N C026 109.82(17) . . ?
C01C C01O H01O 109.5 . . ?
C01C C01O H01P 109.5 . . ?
C01C C01O H01Q 109.5 . . ?
H01O C01O H01P 109.5 . . ?
H01O C01O H01Q 109.5 . . ?
H01P C01O H01Q 109.5 . . ?
C011 C01P H4AA 120.1 . . ?
C01T C01P C011 119.89(19) . . ?
C01T C01P H4AA 120.1 . . ?
C00T C01Q H5AA 108.2 . . ?
C00T C01Q C02D 112.35(17) . . ?
C00T C01Q C02F 110.05(16) . . ?
C02D C01Q H5AA 108.2 . . ?
C02D C01Q C02F 109.71(18) . . ?
C02F C01Q H5AA 108.2 . . ?
C016 C01R C01I 120.11(18) . . ?
C016 C01R H01R 119.9 . . ?
C01I C01R H01R 119.9 . . ?
Si4 C01S H6AA 109.5 . . ?
Si4 C01S HB 109.5 . . ?
Si4 C01S HC 109.5 . . ?
H6AA C01S HB 109.5 . . ?
H6AA C01S HC 109.5 . . ?
HB C01S HC 109.5 . . ?
C01P C01T H7AA 120.0 . . ?
C01P C01T C022 119.91(19) . . ?
C022 C01T H7AA 120.0 . . ?
C00L C01U H01U 107.6 . . ?
C00L C01U C02B 111.30(17) . . ?
C00L C01U C02C 112.05(17) . . ?
C02B C01U H01U 107.6 . . ?
C02B C01U C02C 110.38(17) . . ?
C02C C01U H01U 107.6 . . ?
C00U C01V H01V 120.1 . . ?
C01I C01V C00U 119.86(18) . . ?
C01I C01V H01V 120.1 . . ?
C2 C01W H01W 119.1 . . ?
C024 C01W C2 121.74(19) . . ?
C024 C01W H01W 119.1 . . ?
C00G C01X H8AA 107.8 . . ?
C00G C01X C01Z 112.73(16) . . ?
C00G C01X C02A 110.53(16) . . ?
C01Z C01X H8AA 107.8 . . ?
C01Z C01X C02A 109.92(16) . . ?
C02A C01X H8AA 107.8 . . ?
C01J C01Y H01Y 120.1 . . ?
C01J C01Y C024 119.78(19) . . ?
C024 C01Y H01Y 120.1 . . ?
C01X C01Z H9AA 109.5 . . ?
C01X C01Z HD 109.5 . . ?
C01X C01Z HE 109.5 . . ?
H9AA C01Z HD 109.5 . . ?
H9AA C01Z HE 109.5 . . ?
HD C01Z HE 109.5 . . ?
C01G C020 C01K 120.13(19) . . ?
C01G C020 H020 119.9 . . ?
C01K C020 H020 119.9 . . ?
C01C C021 H02A 109.5 . . ?
C01C C021 H02B 109.5 . . ?
C01C C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C01E C022 C01T 120.12(19) . . ?
C01E C022 H022 119.9 . . ?
C01T C022 H022 119.9 . . ?
C01H C023 H02Z 109.5 . . ?
C01H C023 HF 109.5 . . ?
C01H C023 HG 109.5 . . ?
H02Z C023 HF 109.5 . . ?
H02Z C023 HG 109.5 . . ?
HF C023 HG 109.5 . . ?
C01W C024 C01Y 120.17(19) . . ?
C01W C024 H024 119.9 . . ?
C01Y C024 H024 119.9 . . ?
Si1 C025 H02D 109.5 . . ?
Si1 C025 H02E 109.5 . . ?
Si1 C025 H02F 109.5 . . ?
H02D C025 H02E 109.5 . . ?
H02D C025 H02F 109.5 . . ?
H02E C025 H02F 109.5 . . ?
C01N C026 H02G 109.5 . . ?
C01N C026 H02H 109.5 . . ?
C01N C026 H02I 109.5 . . ?
H02G C026 H02H 109.5 . . ?
H02G C026 H02I 109.5 . . ?
H02H C026 H02I 109.5 . . ?
C01N C027 H02J 109.5 . . ?
C01N C027 H02K 109.5 . . ?
C01N C027 H02L 109.5 . . ?
H02J C027 H02K 109.5 . . ?
H02J C027 H02L 109.5 . . ?
H02K C027 H02L 109.5 . . ?
C01F C028 H02 109.5 . . ?
C01F C028 HH 109.5 . . ?
C01F C028 HI 109.5 . . ?
H02 C028 HH 109.5 . . ?
H02 C028 HI 109.5 . . ?
HH C028 HI 109.5 . . ?
Si1 C029 H02M 109.5 . . ?
Si1 C029 H02N 109.5 . . ?
Si1 C029 H02O 109.5 . . ?
H02M C029 H02N 109.5 . . ?
H02M C029 H02O 109.5 . . ?
H02N C029 H02O 109.5 . . ?
C01X C02A H0BA 109.5 . . ?
C01X C02A HJ 109.5 . . ?
C01X C02A HK 109.5 . . ?
H0BA C02A HJ 109.5 . . ?
H0BA C02A HK 109.5 . . ?
HJ C02A HK 109.5 . . ?
C01U C02B H02P 109.5 . . ?
C01U C02B H02Q 109.5 . . ?
C01U C02B H02R 109.5 . . ?
H02P C02B H02Q 109.5 . . ?
H02P C02B H02R 109.5 . . ?
H02Q C02B H02R 109.5 . . ?
C01U C02C H02S 109.5 . . ?
C01U C02C H02T 109.5 . . ?
C01U C02C H02U 109.5 . . ?
H02S C02C H02T 109.5 . . ?
H02S C02C H02U 109.5 . . ?
H02T C02C H02U 109.5 . . ?
C01Q C02D H1BA 109.5 . . ?
C01Q C02D HL 109.5 . . ?
C01Q C02D HM 109.5 . . ?
H1BA C02D HL 109.5 . . ?
H1BA C02D HM 109.5 . . ?
HL C02D HM 109.5 . . ?
C01H C02E H2BA 109.5 . . ?
C01H C02E HN 109.5 . . ?
C01H C02E HO 109.5 . . ?
H2BA C02E HN 109.5 . . ?
H2BA C02E HO 109.5 . . ?
HN C02E HO 109.5 . . ?
C01Q C02F H3BA 109.5 . . ?
C01Q C02F HP 109.5 . . ?
C01Q C02F HQ 109.5 . . ?
H3BA C02F HP 109.5 . . ?
H3BA C02F HQ 109.5 . . ?
HP C02F HQ 109.5 . . ?
C01M C02G H02V 109.5 . . ?
C01M C02G H02W 109.5 . . ?
C01M C02G H02X 109.5 . . ?
H02V C02G H02W 109.5 . . ?
H02V C02G H02X 109.5 . . ?
H02W C02G H02X 109.5 . . ?
C01F C02H H4BA 109.5 . . ?
C01F C02H HR 109.5 . . ?
C01F C02H HS 109.5 . . ?
H4BA C02H HR 109.5 . . ?
H4BA C02H HS 109.5 . . ?
HR C02H HS 109.5 . . ?
C01M C02I H02Y 109.5 . . ?
C01M C02I HT 109.5 . . ?
C01M C02I HU 109.5 . . ?
H02Y C02I HT 109.5 . . ?
H02Y C02I HU 109.5 . . ?
HT C02I HU 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.9098(15) . ?
Fe1 N1 1.9100(15) . ?
Fe2 N4 1.9061(15) . ?
Fe2 N3 1.9075(15) . ?
Si4 N4 1.7160(16) . ?
Si4 C4 1.8865(19) . ?
Si4 C01L 1.860(2) . ?
Si4 C01S 1.866(2) . ?
Si2 N2 1.7167(15) . ?
Si2 C2 1.886(2) . ?
Si2 C010 1.8720(19) . ?
Si2 C018 1.866(2) . ?
Si3 N3 1.7162(16) . ?
Si3 C00N 1.868(2) . ?
Si3 C3 1.8863(19) . ?
Si3 C015 1.8682(19) . ?
Si1 N1 1.7116(15) . ?
Si1 C1 1.8829(19) . ?
Si1 C025 1.865(2) . ?
Si1 C029 1.868(2) . ?
N2 C00C 1.429(2) . ?
N1 C00D 1.425(2) . ?
N4 C00B 1.426(2) . ?
N3 C00E 1.429(2) . ?
C00B C00G 1.414(3) . ?
C00B C00K 1.415(3) . ?
C00C C00F 1.417(3) . ?
C00C C00I 1.416(3) . ?
C00D C00L 1.414(3) . ?
C00D C00P 1.415(3) . ?
C00E C00T 1.416(3) . ?
C00E C00X 1.418(3) . ?
C00F C00J 1.390(3) . ?
C00F C01N 1.521(3) . ?
C00G C00M 1.395(3) . ?
C00G C01X 1.524(3) . ?
C00H H00H 0.9500 . ?
C00H C00T 1.393(3) . ?
C00H C017 1.381(3) . ?
C00I C00W 1.393(3) . ?
C00I C01C 1.521(3) . ?
C00J H00J 0.9500 . ?
C00J C00R 1.384(3) . ?
C00K C00Z 1.394(3) . ?
C00K C01F 1.516(3) . ?
C00L C01A 1.396(3) . ?
C00L C01U 1.520(3) . ?
C00M H00M 0.9500 . ?
C00M C014 1.387(3) . ?
C00N H00A 0.9800 . ?
C00N H00B 0.9800 . ?
C00N H00C 0.9800 . ?
C1 C00U 1.409(3) . ?
C1 C016 1.402(3) . ?
C00P C01B 1.395(3) . ?
C00P C01M 1.517(3) . ?
C2 C012 1.408(3) . ?
C2 C01W 1.403(3) . ?
C00R H00R 0.9500 . ?
C00R C00W 1.378(3) . ?
C4 C00Y 1.409(3) . ?
C4 C01K 1.404(3) . ?
C00T C01Q 1.520(3) . ?
C00U H00U 0.9500 . ?
C00U C01V 1.390(3) . ?
C3 C011 1.405(3) . ?
C3 C01E 1.404(3) . ?
C00W H00W 0.9500 . ?
C00X C019 1.391(3) . ?
C00X C01H 1.520(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.392(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.379(3) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 0.9500 . ?
C011 C01P 1.391(3) . ?
C012 H012 0.9500 . ?
C012 C01J 1.393(3) . ?
C013 H013 0.9500 . ?
C013 C01G 1.383(3) . ?
C014 H014 0.9500 . ?
C015 H01S 0.9800 . ?
C015 H01T 0.9800 . ?
C015 H01X 0.9800 . ?
C016 H016 0.9500 . ?
C016 C01R 1.384(3) . ?
C017 H017 0.9500 . ?
C017 C019 1.377(3) . ?
C018 H01D 0.9800 . ?
C018 H01E 0.9800 . ?
C018 H01F 0.9800 . ?
C019 H019 0.9500 . ?
C01A H01G 0.9500 . ?
C01A C01D 1.381(3) . ?
C01B H01H 0.9500 . ?
C01B C01D 1.379(3) . ?
C01C H01I 1.0000 . ?
C01C C01O 1.529(3) . ?
C01C C021 1.536(3) . ?
C01D H01J 0.9500 . ?
C01E H01Z 0.9500 . ?
C01E C022 1.386(3) . ?
C01F H01 1.0000 . ?
C01F C028 1.537(3) . ?
C01F C02H 1.531(3) . ?
C01G H0AA 0.9500 . ?
C01G C020 1.382(3) . ?
C01H H1AA 1.0000 . ?
C01H C023 1.540(3) . ?
C01H C02E 1.526(3) . ?
C01I H01K 0.9500 . ?
C01I C01R 1.387(3) . ?
C01I C01V 1.380(3) . ?
C01J H01L 0.9500 . ?
C01J C01Y 1.380(3) . ?
C01K H2AA 0.9500 . ?
C01K C020 1.385(3) . ?
C01L H3AA 0.9800 . ?
C01L H 0.9800 . ?
C01L HA 0.9800 . ?
C01M H01M 1.0000 . ?
C01M C02G 1.532(3) . ?
C01M C02I 1.536(3) . ?
C01N H01N 1.0000 . ?
C01N C026 1.537(3) . ?
C01N C027 1.528(3) . ?
C01O H01O 0.9800 . ?
C01O H01P 0.9800 . ?
C01O H01Q 0.9800 . ?
C01P H4AA 0.9500 . ?
C01P C01T 1.380(3) . ?
C01Q H5AA 1.0000 . ?
C01Q C02D 1.527(3) . ?
C01Q C02F 1.532(3) . ?
C01R H01R 0.9500 . ?
C01S H6AA 0.9800 . ?
C01S HB 0.9800 . ?
C01S HC 0.9800 . ?
C01T H7AA 0.9500 . ?
C01T C022 1.386(3) . ?
C01U H01U 1.0000 . ?
C01U C02B 1.533(3) . ?
C01U C02C 1.534(3) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C024 1.385(3) . ?
C01X H8AA 1.0000 . ?
C01X C01Z 1.530(3) . ?
C01X C02A 1.535(3) . ?
C01Y H01Y 0.9500 . ?
C01Y C024 1.389(3) . ?
C01Z H9AA 0.9800 . ?
C01Z HD 0.9800 . ?
C01Z HE 0.9800 . ?
C020 H020 0.9500 . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 H022 0.9500 . ?
C023 H02Z 0.9800 . ?
C023 HF 0.9800 . ?
C023 HG 0.9800 . ?
C024 H024 0.9500 . ?
C025 H02D 0.9800 . ?
C025 H02E 0.9800 . ?
C025 H02F 0.9800 . ?
C026 H02G 0.9800 . ?
C026 H02H 0.9800 . ?
C026 H02I 0.9800 . ?
C027 H02J 0.9800 . ?
C027 H02K 0.9800 . ?
C027 H02L 0.9800 . ?
C028 H02 0.9800 . ?
C028 HH 0.9800 . ?
C028 HI 0.9800 . ?
C029 H02M 0.9800 . ?
C029 H02N 0.9800 . ?
C029 H02O 0.9800 . ?
C02A H0BA 0.9800 . ?
C02A HJ 0.9800 . ?
C02A HK 0.9800 . ?
C02B H02P 0.9800 . ?
C02B H02Q 0.9800 . ?
C02B H02R 0.9800 . ?
C02C H02S 0.9800 . ?
C02C H02T 0.9800 . ?
C02C H02U 0.9800 . ?
C02D H1BA 0.9800 . ?
C02D HL 0.9800 . ?
C02D HM 0.9800 . ?
C02E H2BA 0.9800 . ?
C02E HN 0.9800 . ?
C02E HO 0.9800 . ?
C02F H3BA 0.9800 . ?
C02F HP 0.9800 . ?
C02F HQ 0.9800 . ?
C02G H02V 0.9800 . ?
C02G H02W 0.9800 . ?
C02G H02X 0.9800 . ?
C02H H4BA 0.9800 . ?
C02H HR 0.9800 . ?
C02H HS 0.9800 . ?
C02I H02Y 0.9800 . ?
C02I HT 0.9800 . ?
C02I HU 0.9800 . ?
