#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305331.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_4305331
loop_
_publ_author_name
'Meisu Zhou'
'Yanping Song'
'Tao Gong'
'Hongbo Tong'
'Jianping Guo'
'Linhong Weng'
'Diansheng Liu'
_publ_section_title
;
Synthesis and Structures of Selected Triazapentadienate of Li, Mn, Fe, Co,
Ni, Cu(I), and Cu(II) using 2,4-N,N'-Disubstituted
1,3,5-Triazapentadienate Anions as Ancillary Ligands:
[N(Ar)C(NMe2)NC(NMe2)N(R)]- (Ar = Ph, 2,6-iPr2-C6H3; R = H, SiMe3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6692
_journal_page_last               6700
_journal_paper_doi               10.1021/ic800320e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C30 H52 Fe N10 Si2'
_chemical_formula_weight         664.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.709(2)
_cell_angle_beta                 107.657(2)
_cell_angle_gamma                115.459(2)
_cell_formula_units_Z            2
_cell_length_a                   11.130(2)
_cell_length_b                   11.964(2)
_cell_length_c                   16.128(3)
_cell_measurement_temperature    213(2)
_cell_volume                     1822.1(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       Ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7565
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.8610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0444P)²+0.8177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                5679
_reflns_number_total             6291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800320e-file001_4.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305331
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.50645(3) 0.74351(3) 0.73427(2) 0.02503(11) Uani 1 1 d . . .
Si1 Si 0.76725(8) 1.00023(7) 0.71213(5) 0.03517(19) Uani 1 1 d . . .
Si2 Si 0.66811(7) 0.59522(7) 0.84228(5) 0.03310(18) Uani 1 1 d . . .
N1 N 0.6614(2) 0.92145(18) 0.77422(13) 0.0264(4) Uani 1 1 d . . .
N10 N 0.3794(2) 0.67547(19) 0.60623(12) 0.0274(4) Uani 1 1 d . . .
N6 N 0.5236(2) 0.58433(18) 0.75555(13) 0.0275(4) Uani 1 1 d . . .
C23 C 0.3318(3) 0.8540(3) 0.59398(17) 0.0369(6) Uani 1 1 d . . .
H23 H 0.4252 0.9044 0.6298 0.044 Uiso 1 1 calc R . .
N5 N 0.3911(2) 0.76490(19) 0.80454(13) 0.0297(5) Uani 1 1 d . . .
C16 C 0.4212(3) 0.4815(2) 0.69909(16) 0.0292(5) Uani 1 1 d . . .
N8 N 0.3675(2) 0.47355(19) 0.61201(13) 0.0301(5) Uani 1 1 d . . .
C7 C 0.2739(3) 0.6585(2) 0.81287(17) 0.0315(6) Uani 1 1 d . . .
N7 N 0.3684(2) 0.3687(2) 0.72823(14) 0.0378(5) Uani 1 1 d . . .
N2 N 0.7904(2) 1.0940(2) 0.88932(14) 0.0353(5) Uani 1 1 d . . .
C27 C 0.1466(3) 0.6558(3) 0.51386(16) 0.0342(6) Uani 1 1 d . . .
H27 H 0.1136 0.5709 0.4947 0.041 Uiso 1 1 calc R . .
N3 N 0.5530(2) 0.9759(2) 0.86464(14) 0.0331(5) Uani 1 1 d . . .
C22 C 0.2870(3) 0.7273(2) 0.56839(15) 0.0288(5) Uani 1 1 d . . .
C1 C 0.6595(3) 0.9888(2) 0.84076(16) 0.0289(5) Uani 1 1 d . . .
N4 N 0.3204(2) 0.9121(2) 0.84352(17) 0.0454(6) Uani 1 1 d . . .
N9 N 0.3298(2) 0.5399(2) 0.48002(13) 0.0378(5) Uani 1 1 d . . .
C19 C 0.3614(3) 0.5650(2) 0.56813(16) 0.0296(6) Uani 1 1 d . . .
C4 C 0.4208(3) 0.8805(2) 0.83526(16) 0.0313(6) Uani 1 1 d . . .
C8 C 0.2566(3) 0.6412(3) 0.89447(18) 0.0408(7) Uani 1 1 d . . .
H8 H 0.3205 0.7016 0.9440 0.049 Uiso 1 1 calc R . .
C2 C 0.8949(3) 1.0577(3) 0.94341(19) 0.0500(8) Uani 1 1 d . . .
H2A H 0.8728 1.0317 0.9953 0.075 Uiso 1 1 calc R . .
H2B H 0.9874 1.1280 0.9604 0.075 Uiso 1 1 calc R . .
H2C H 0.8931 0.9896 0.9102 0.075 Uiso 1 1 calc R . .
C21 C 0.3554(3) 0.6355(3) 0.42416(18) 0.0460(7) Uani 1 1 d . . .
H21A H 0.4062 0.7171 0.4602 0.069 Uiso 1 1 calc R . .
H21B H 0.2665 0.6262 0.3842 0.069 Uiso 1 1 calc R . .
H21C H 0.4103 0.6266 0.3911 0.069 Uiso 1 1 calc R . .
C12 C 0.1797(3) 0.5644(3) 0.74126(18) 0.0412(7) Uani 1 1 d . . .
H12 H 0.1909 0.5724 0.6864 0.049 Uiso 1 1 calc R . .
C3 C 0.7809(3) 1.1884(3) 0.9413(2) 0.0510(8) Uani 1 1 d . . .
H3A H 0.7115 1.2109 0.9051 0.077 Uiso 1 1 calc R . .
H3B H 0.8714 1.2614 0.9630 0.077 Uiso 1 1 calc R . .
H3C H 0.7537 1.1549 0.9902 0.077 Uiso 1 1 calc R . .
C30 C 0.6880(4) 0.4480(3) 0.8447(2) 0.0571(9) Uani 1 1 d . . .
H30A H 0.6316 0.3937 0.8760 0.086 Uiso 1 1 calc R . .
H30B H 0.7856 0.4683 0.8739 0.086 Uiso 1 1 calc R . .
H30C H 0.6570 0.4064 0.7854 0.086 Uiso 1 1 calc R . .
C28 C 0.8299(3) 0.7150(3) 0.82615(19) 0.0463(7) Uani 1 1 d . . .
H28A H 0.8339 0.6897 0.7707 0.069 Uiso 1 1 calc R . .
H28B H 0.9120 0.7229 0.8731 0.069 Uiso 1 1 calc R . .
H28C H 0.8276 0.7943 0.8263 0.069 Uiso 1 1 calc R . .
C24 C 0.2405(3) 0.9070(3) 0.56731(19) 0.0477(7) Uani 1 1 d . . .
H24 H 0.2732 0.9922 0.5851 0.057 Uiso 1 1 calc R . .
C9 C 0.1460(3) 0.5358(3) 0.9025(2) 0.0508(8) Uani 1 1 d . . .
H9 H 0.1351 0.5266 0.9574 0.061 Uiso 1 1 calc R . .
C26 C 0.0559(3) 0.7091(3) 0.48790(19) 0.0429(7) Uani 1 1 d . . .
H26 H -0.0374 0.6596 0.4518 0.052 Uiso 1 1 calc R . .
C15 C 0.7201(4) 0.8822(3) 0.6173(2) 0.0557(9) Uani 1 1 d . . .
H15A H 0.7358 0.8133 0.6385 0.084 Uiso 1 1 calc R . .
H15B H 0.7779 0.9201 0.5820 0.084 Uiso 1 1 calc R . .
H15C H 0.6222 0.8520 0.5821 0.084 Uiso 1 1 calc R . .
C11 C 0.0696(3) 0.4588(3) 0.7503(2) 0.0485(8) Uani 1 1 d . . .
H11 H 0.0068 0.3969 0.7015 0.058 Uiso 1 1 calc R . .
C14 C 0.7242(3) 1.1278(3) 0.6719(2) 0.0512(8) Uani 1 1 d . . .
H14A H 0.6250 1.0930 0.6383 0.077 Uiso 1 1 calc R . .
H14B H 0.7783 1.1687 0.6353 0.077 Uiso 1 1 calc R . .
H14C H 0.7469 1.1877 0.7214 0.077 Uiso 1 1 calc R . .
C10 C 0.0516(3) 0.4442(3) 0.8312(2) 0.0490(8) Uani 1 1 d . . .
H10 H -0.0233 0.3733 0.8371 0.059 Uiso 1 1 calc R . .
C20 C 0.2892(4) 0.4149(3) 0.43752(19) 0.0519(8) Uani 1 1 d . . .
H20A H 0.3705 0.4120 0.4305 0.078 Uiso 1 1 calc R . .
H20B H 0.2177 0.3957 0.3807 0.078 Uiso 1 1 calc R . .
H20C H 0.2527 0.3545 0.4733 0.078 Uiso 1 1 calc R . .
C6 C 0.1742(3) 0.8453(3) 0.7839(3) 0.0632(10) Uani 1 1 d . . .
H6A H 0.1698 0.7971 0.7341 0.095 Uiso 1 1 calc R . .
H6B H 0.1396 0.9047 0.7639 0.095 Uiso 1 1 calc R . .
H6C H 0.1167 0.7901 0.8143 0.095 Uiso 1 1 calc R . .
C17 C 0.3521(3) 0.3634(3) 0.81447(19) 0.0493(8) Uani 1 1 d . . .
H17A H 0.3945 0.4471 0.8462 0.074 Uiso 1 1 calc R . .
H17B H 0.3978 0.3174 0.8469 0.074 Uiso 1 1 calc R . .
H17C H 0.2532 0.3222 0.8072 0.074 Uiso 1 1 calc R . .
C25 C 0.1018(3) 0.8347(3) 0.5147(2) 0.0487(8) Uani 1 1 d . . .
H25 H 0.0401 0.8701 0.4976 0.058 Uiso 1 1 calc R . .
C18 C 0.2752(3) 0.2533(3) 0.6657(2) 0.0551(9) Uani 1 1 d . . .
H18A H 0.1807 0.2446 0.6454 0.083 Uiso 1 1 calc R . .
H18B H 0.2761 0.1833 0.6939 0.083 Uiso 1 1 calc R . .
H18C H 0.3071 0.2556 0.6165 0.083 Uiso 1 1 calc R . .
C13 C 0.9639(3) 1.0683(3) 0.7639(2) 0.0592(9) Uani 1 1 d . . .
H13A H 0.9980 1.1401 0.8076 0.089 Uiso 1 1 calc R . .
H13B H 1.0066 1.0933 0.7194 0.089 Uiso 1 1 calc R . .
H13C H 0.9880 1.0065 0.7913 0.089 Uiso 1 1 calc R . .
C5 C 0.3636(4) 1.0377(3) 0.8868(3) 0.0634(10) Uani 1 1 d . . .
H5A H 0.4411 1.0588 0.9410 0.095 Uiso 1 1 calc R . .
H5B H 0.2854 1.0398 0.8992 0.095 Uiso 1 1 calc R . .
H5C H 0.3927 1.0972 0.8487 0.095 Uiso 1 1 calc R . .
C29 C 0.6636(3) 0.6512(3) 0.94896(18) 0.0563(9) Uani 1 1 d . . .
H29A H 0.6577 0.7289 0.9460 0.085 Uiso 1 1 calc R . .
H29B H 0.7481 0.6640 0.9957 0.085 Uiso 1 1 calc R . .
H29C H 0.5824 0.5896 0.9602 0.085 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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe N6 127.57(8) . . ?
N1 Fe N10 122.32(8) . . ?
N6 Fe N10 94.16(8) . . ?
N1 Fe N5 94.57(8) . . ?
N6 Fe N5 108.75(8) . . ?
N10 Fe N5 108.71(8) . . ?
N1 Si1 C15 106.09(12) . . ?
N1 Si1 C14 108.97(12) . . ?
C15 Si1 C14 109.84(16) . . ?
N1 Si1 C13 118.85(13) . . ?
C15 Si1 C13 104.80(16) . . ?
C14 Si1 C13 108.01(15) . . ?
N6 Si2 C28 107.47(12) . . ?
N6 Si2 C29 110.29(13) . . ?
C28 Si2 C29 107.51(15) . . ?
N6 Si2 C30 113.73(13) . . ?
C28 Si2 C30 105.38(15) . . ?
C29 Si2 C30 112.05(16) . . ?
C1 N1 Si1 118.74(16) . . ?
C1 N1 Fe 116.33(16) . . ?
Si1 N1 Fe 123.16(11) . . ?
C19 N10 C22 121.6(2) . . ?
C19 N10 Fe 118.75(16) . . ?
C22 N10 Fe 117.66(15) . . ?
C16 N6 Si2 127.28(17) . . ?
C16 N6 Fe 114.98(15) . . ?
Si2 N6 Fe 117.73(11) . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C4 N5 C7 121.3(2) . . ?
C4 N5 Fe 118.20(16) . . ?
C7 N5 Fe 120.25(16) . . ?
N8 C16 N6 125.9(2) . . ?
N8 C16 N7 113.8(2) . . ?
N6 C16 N7 120.2(2) . . ?
C19 N8 C16 127.3(2) . . ?
C12 C7 C8 118.0(2) . . ?
C12 C7 N5 120.8(2) . . ?
C8 C7 N5 121.0(2) . . ?
C16 N7 C18 120.4(2) . . ?
C16 N7 C17 120.7(2) . . ?
C18 N7 C17 114.0(2) . . ?
C1 N2 C3 115.9(2) . . ?
C1 N2 C2 112.7(2) . . ?
C3 N2 C2 110.4(2) . . ?
C26 C27 C22 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C1 N3 C4 127.3(2) . . ?
C23 C22 C27 117.3(2) . . ?
C23 C22 N10 118.7(2) . . ?
C27 C22 N10 123.6(2) . . ?
N3 C1 N1 129.3(2) . . ?
N3 C1 N2 114.6(2) . . ?
N1 C1 N2 116.0(2) . . ?
C4 N4 C5 119.5(2) . . ?
C4 N4 C6 120.7(3) . . ?
C5 N4 C6 115.9(3) . . ?
C19 N9 C21 123.7(2) . . ?
C19 N9 C20 120.6(2) . . ?
C21 N9 C20 114.9(2) . . ?
N8 C19 N9 115.4(2) . . ?
N8 C19 N10 123.8(2) . . ?
N9 C19 N10 120.7(2) . . ?
N5 C4 N3 123.2(2) . . ?
N5 C4 N4 122.8(2) . . ?
N3 C4 N4 113.9(2) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N9 C21 H21A 109.5 . . ?
N9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C12 C7 120.7(3) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N9 C20 H20A 109.5 . . ?
N9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C25 C26 118.8(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N7 C18 H18A 109.5 . . ?
N7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
Fe N1 2.014(2) . ?
Fe N6 2.018(2) . ?
Fe N10 2.031(2) . ?
Fe N5 2.038(2) . ?
Si1 N1 1.750(2) . ?
Si1 C15 1.853(3) . ?
Si1 C14 1.856(3) . ?
Si1 C13 1.869(3) . ?
Si2 N6 1.735(2) . ?
Si2 C28 1.855(3) . ?
Si2 C29 1.862(3) . ?
Si2 C30 1.866(3) . ?
N1 C1 1.344(3) . ?
N10 C19 1.357(3) . ?
N10 C22 1.411(3) . ?
N6 C16 1.334(3) . ?
C23 C24 1.384(4) . ?
C23 C22 1.388(4) . ?
C23 H23 0.9300 . ?
N5 C4 1.327(3) . ?
N5 C7 1.422(3) . ?
C16 N8 1.333(3) . ?
C16 N7 1.374(3) . ?
N8 C19 1.325(3) . ?
C7 C12 1.386(4) . ?
C7 C8 1.392(4) . ?
N7 C18 1.448(4) . ?
N7 C17 1.455(4) . ?
N2 C1 1.424(3) . ?
N2 C3 1.456(4) . ?
N2 C2 1.459(4) . ?
C27 C26 1.380(4) . ?
C27 C22 1.395(3) . ?
C27 H27 0.9300 . ?
N3 C1 1.304(3) . ?
N3 C4 1.346(3) . ?
N4 C4 1.364(3) . ?
N4 C5 1.458(4) . ?
N4 C6 1.458(4) . ?
N9 C19 1.352(3) . ?
N9 C21 1.450(3) . ?
N9 C20 1.455(4) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C12 C11 1.379(4) . ?
C12 H12 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9300 . ?
C9 C10 1.370(4) . ?
C9 H9 0.9300 . ?
C26 C25 1.377(4) . ?
C26 H26 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C11 C10 1.380(4) . ?
C11 H11 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C25 H25 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
