#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:58:48 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705191.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_7705191
loop_
_publ_author_name
'Liang, Qiuming'
'Lin, Jack H.'
'DeMuth, Joshua C.'
'Neidig, Michael L.'
'Song, Datong'
_publ_section_title
;
 Syntheses and characterizations of iron complexes of bulky
 o-phenylenediamide ligand.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12287
_journal_page_last               12297
_journal_paper_doi               10.1039/d0dt02087g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C66 H94 Fe2 N4 O2 Si2 [+solvent]'
_chemical_formula_sum            'C66 H94 Fe2 N4 O2 Si2'
_chemical_formula_weight         1143.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-08-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.013(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2519(15)
_cell_length_b                   14.5116(6)
_cell_length_c                   19.3032(13)
_cell_measurement_reflns_used    15739
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.721
_cell_measurement_theta_min      0.835
_cell_volume                     6832.1(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62916
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.721
_diffrn_reflns_theta_min         0.835
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         15739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0550
_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)+(0.0482P)²+2.2774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9312
_reflns_number_total             15739
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02087g2.cif
_cod_data_source_block           wl233a_sq
_cod_depositor_comments
'Adding full bibliography for 7705182--7705191.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705191
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.29209(2) -0.03899(2) 0.28151(2) 0.02337(11) Uani 1 1 d . . . . .
O1 O 0.27581(8) 0.04395(12) 0.19713(10) 0.0273(5) Uani 1 1 d . . . . .
Si1 Si 0.30529(4) 0.06058(6) 0.13114(5) 0.0364(2) Uani 1 1 d . . . . .
N1 N 0.28415(10) -0.17425(15) 0.29317(13) 0.0261(6) Uani 1 1 d . . . . .
C1 C 0.32209(12) -0.20152(18) 0.35404(16) 0.0257(7) Uani 1 1 d . . . . .
Fe2 Fe 0.21466(2) 0.11025(2) 0.22706(2) 0.02163(11) Uani 1 1 d . . . . .
O2 O 0.23827(8) 0.04062(12) 0.31571(10) 0.0259(5) Uani 1 1 d . . . . .
Si2 Si 0.21945(4) 0.05195(6) 0.39157(5) 0.0322(2) Uani 1 1 d . . . . .
C2 C 0.32149(13) -0.28644(19) 0.38968(17) 0.0321(7) Uani 1 1 d . . . . .
H2A H 0.291980 -0.328071 0.372439 0.038 Uiso 1 1 calc R U . . .
N2 N 0.36633(10) -0.05851(15) 0.34582(14) 0.0285(6) Uani 1 1 d . . . . .
C3 C 0.36239(14) -0.3097(2) 0.44827(18) 0.0392(8) Uani 1 1 d . . . . .
H3A H 0.360908 -0.367071 0.471427 0.047 Uiso 1 1 calc R U . . .
N3 N 0.14236(9) 0.10538(15) 0.15826(13) 0.0242(5) Uani 1 1 d . . . . .
C4 C 0.40669(14) -0.2500(2) 0.47481(18) 0.0391(8) Uani 1 1 d . . . . .
H4A H 0.435002 -0.266880 0.515724 0.047 Uiso 1 1 calc R U . . .
N4 N 0.20842(10) 0.24403(14) 0.21502(13) 0.0240(5) Uani 1 1 d . . . . .
C5 C 0.40903(13) -0.1673(2) 0.44162(17) 0.0324(7) Uani 1 1 d . . . . .
H5A H 0.439525 -0.127841 0.459473 0.039 Uiso 1 1 calc R U . . .
C6 C 0.36756(12) -0.13957(18) 0.38198(17) 0.0264(7) Uani 1 1 d . . . . .
C7 C 0.24995(12) -0.24584(18) 0.25351(16) 0.0275(7) Uani 1 1 d . . . . .
C8 C 0.19702(13) -0.26218(19) 0.26155(17) 0.0304(7) Uani 1 1 d . . . . .
C9 C 0.16697(14) -0.3358(2) 0.22493(19) 0.0387(8) Uani 1 1 d . . . . .
H9A H 0.131324 -0.347827 0.230504 0.046 Uiso 1 1 calc R U . . .
C10 C 0.18801(14) -0.3914(2) 0.1808(2) 0.0454(9) Uani 1 1 d . . . . .
H10A H 0.167120 -0.441703 0.156627 0.054 Uiso 1 1 calc R U . . .
C11 C 0.23931(14) -0.3739(2) 0.17179(19) 0.0394(8) Uani 1 1 d . . . . .
H11A H 0.253114 -0.411816 0.140336 0.047 Uiso 1 1 calc R U . . .
C12 C 0.27143(13) -0.30213(18) 0.20757(17) 0.0302(7) Uani 1 1 d . . . . .
C13 C 0.17143(13) -0.2043(2) 0.31039(18) 0.0356(8) Uani 1 1 d . . . . .
H13A H 0.194431 -0.147826 0.324390 0.043 Uiso 1 1 calc R U . . .
C14 C 0.11334(14) -0.1735(2) 0.2725(2) 0.0471(9) Uani 1 1 d . . . . .
H14A H 0.113882 -0.139621 0.228760 0.071 Uiso 1 1 calc R U . . .
H14B H 0.089637 -0.227706 0.259912 0.071 Uiso 1 1 calc R U . . .
H14C H 0.099195 -0.133443 0.304451 0.071 Uiso 1 1 calc R U . . .
C15 C 0.17144(17) -0.2572(3) 0.3786(2) 0.0585(11) Uani 1 1 d . . . . .
H15A H 0.154891 -0.219013 0.409305 0.088 Uiso 1 1 calc R U . . .
H15B H 0.150207 -0.314048 0.366078 0.088 Uiso 1 1 calc R U . . .
H15C H 0.209228 -0.272410 0.404305 0.088 Uiso 1 1 calc R U . . .
C16 C 0.32776(13) -0.2867(2) 0.19562(18) 0.0359(8) Uani 1 1 d . . . . .
H16A H 0.339187 -0.222186 0.210509 0.043 Uiso 1 1 calc R U . . .
C17 C 0.32821(15) -0.2977(2) 0.11671(19) 0.0487(10) Uani 1 1 d . . . . .
H17A H 0.365394 -0.287100 0.111801 0.073 Uiso 1 1 calc R U . . .
H17B H 0.316430 -0.360173 0.100494 0.073 Uiso 1 1 calc R U . . .
H17C H 0.303089 -0.252795 0.087436 0.073 Uiso 1 1 calc R U . . .
C18 C 0.37027(14) -0.3523(2) 0.24188(19) 0.0459(9) Uani 1 1 d . . . . .
H18A H 0.406215 -0.340782 0.233081 0.069 Uiso 1 1 calc R U . . .
H18B H 0.372402 -0.341618 0.292670 0.069 Uiso 1 1 calc R U . . .
H18C H 0.359322 -0.416180 0.229432 0.069 Uiso 1 1 calc R U . . .
C19 C 0.41653(12) -0.0076(2) 0.35518(17) 0.0316(7) Uani 1 1 d . . . . .
C20 C 0.42390(13) 0.0758(2) 0.39343(19) 0.0376(8) Uani 1 1 d . . . . .
C21 C 0.47075(14) 0.1271(2) 0.3953(2) 0.0467(9) Uani 1 1 d . . . . .
H21A H 0.476119 0.184092 0.420415 0.056 Uiso 1 1 calc R U . . .
C22 C 0.50933(15) 0.0977(2) 0.3619(2) 0.0507(10) Uani 1 1 d . . . . .
H22A H 0.540514 0.134805 0.362875 0.061 Uiso 1 1 calc R U . . .
C23 C 0.50283(14) 0.0141(2) 0.3268(2) 0.0461(9) Uani 1 1 d . . . . .
H23A H 0.530229 -0.006948 0.304868 0.055 Uiso 1 1 calc R U . . .
C24 C 0.45673(13) -0.0399(2) 0.32311(19) 0.0370(8) Uani 1 1 d . . . . .
C25 C 0.38460(15) 0.1074(2) 0.4365(2) 0.0446(9) Uani 1 1 d . . . . .
H25A H 0.348070 0.082777 0.409584 0.053 Uiso 1 1 calc R U . A 1
C26 C 0.3772(4) 0.2112(6) 0.4355(5) 0.0661(17) Uiso 0.5 1 d . . P B 1
H26A H 0.351568 0.227775 0.463960 0.099 Uiso 0.5 1 calc R U P B 1
H26B H 0.412644 0.240878 0.456003 0.099 Uiso 0.5 1 calc R U P B 1
H26C H 0.362480 0.232120 0.385972 0.099 Uiso 0.5 1 calc R U P B 1
C26A C 0.3933(4) 0.2075(6) 0.4712(5) 0.0661(17) Uiso 0.5 1 d . . P B 2
H26D H 0.365496 0.219073 0.497275 0.099 Uiso 0.5 1 calc R U P B 2
H26E H 0.429910 0.211407 0.504412 0.099 Uiso 0.5 1 calc R U P B 2
H26F H 0.390027 0.253584 0.433204 0.099 Uiso 0.5 1 calc R U P B 2
C27 C 0.3976(2) 0.0567(3) 0.5087(2) 0.0812(15) Uani 1 1 d . . . . .
H27A H 0.401248 -0.009442 0.500762 0.122 Uiso 1 1 calc R U . . .
H27B H 0.432088 0.080262 0.539624 0.122 Uiso 1 1 calc R U . . .
H27C H 0.367914 0.066914 0.531943 0.122 Uiso 1 1 calc R U . . .
C28 C 0.45302(14) -0.1334(2) 0.28542(19) 0.0429(9) Uani 1 1 d . . . . .
H28A H 0.416165 -0.160195 0.283328 0.051 Uiso 1 1 calc R U . . .
C29 C 0.45839(16) -0.1254(3) 0.2085(2) 0.0579(11) Uani 1 1 d . . . . .
H29A H 0.430495 -0.082845 0.181385 0.087 Uiso 1 1 calc R U . . .
H29B H 0.494936 -0.102055 0.209139 0.087 Uiso 1 1 calc R U . . .
H29C H 0.453188 -0.186218 0.185638 0.087 Uiso 1 1 calc R U . . .
C30 C 0.49615(16) -0.1993(2) 0.3280(2) 0.0570(11) Uani 1 1 d . . . . .
H30A H 0.493118 -0.258632 0.302997 0.085 Uiso 1 1 calc R U . . .
H30B H 0.532731 -0.173364 0.332513 0.085 Uiso 1 1 calc R U . . .
H30C H 0.490409 -0.208382 0.375797 0.085 Uiso 1 1 calc R U . . .
C31 C 0.13689(12) 0.18595(18) 0.11783(16) 0.0253(7) Uani 1 1 d . . . . .
C32 C 0.10028(13) 0.1983(2) 0.05100(17) 0.0322(7) Uani 1 1 d . . . . .
H32A H 0.077937 0.148159 0.029120 0.039 Uiso 1 1 calc R U . . .
C33 C 0.09572(14) 0.2820(2) 0.01572(18) 0.0387(8) Uani 1 1 d . . . . .
H33A H 0.070385 0.289199 -0.029856 0.046 Uiso 1 1 calc R U . . .
C34 C 0.12861(15) 0.3560(2) 0.04750(19) 0.0404(9) Uani 1 1 d . . . . .
H34A H 0.125334 0.413697 0.023545 0.048 Uiso 1 1 calc R U . . .
C35 C 0.16574(13) 0.3457(2) 0.11329(17) 0.0326(8) Uani 1 1 d . . . . .
H35A H 0.187594 0.396801 0.134347 0.039 Uiso 1 1 calc R U . . .
C36 C 0.17184(12) 0.26077(18) 0.14989(16) 0.0252(7) Uani 1 1 d . . . . .
C37 C 0.09869(12) 0.03896(19) 0.13798(16) 0.0290(7) Uani 1 1 d . . . . .
C38 C 0.05030(13) 0.0524(2) 0.15998(18) 0.0356(8) Uani 1 1 d . . . . .
C39 C 0.00816(14) -0.0123(2) 0.13977(19) 0.0442(9) Uani 1 1 d . . . . .
H39A H -0.024571 -0.004178 0.154630 0.053 Uiso 1 1 calc R U . . .
C40 C 0.01325(15) -0.0873(2) 0.09886(19) 0.0478(9) Uani 1 1 d . . . . .
H40A H -0.015731 -0.130884 0.085821 0.057 Uiso 1 1 calc R U . . .
C41 C 0.06023(15) -0.0995(2) 0.07673(18) 0.0435(9) Uani 1 1 d . . . . .
H41A H 0.063023 -0.151222 0.047675 0.052 Uiso 1 1 calc R U . . .
C42 C 0.10388(13) -0.0380(2) 0.09586(16) 0.0327(7) Uani 1 1 d . . . . .
C43 C 0.04118(14) 0.1352(2) 0.2042(2) 0.0466(9) Uani 1 1 d . . . . .
H43A H 0.077877 0.161868 0.228153 0.056 Uiso 1 1 calc R U . . .
C44 C 0.01270(15) 0.1103(3) 0.2625(2) 0.0546(10) Uani 1 1 d . . . . .
H44A H 0.007968 0.165927 0.289007 0.082 Uiso 1 1 calc R U . . .
H44B H -0.023263 0.083212 0.240354 0.082 Uiso 1 1 calc R U . . .
H44C H 0.035134 0.065606 0.295551 0.082 Uiso 1 1 calc R U . . .
C45 C 0.00771(17) 0.2098(3) 0.1564(3) 0.0677(13) Uani 1 1 d . . . . .
H45A H 0.002456 0.262054 0.186048 0.102 Uiso 1 1 calc R U . . .
H45B H 0.027271 0.230409 0.121489 0.102 Uiso 1 1 calc R U . . .
H45C H -0.028077 0.184644 0.130999 0.102 Uiso 1 1 calc R U . . .
C46 C 0.15418(14) -0.0552(2) 0.06912(17) 0.0365(8) Uani 1 1 d . . . . .
H46A H 0.184084 -0.013569 0.095923 0.044 Uiso 1 1 calc R U . . .
C47 C 0.17454(19) -0.1551(3) 0.0813(3) 0.0825(16) Uani 1 1 d . . . . .
H47A H 0.181709 -0.170276 0.132360 0.124 Uiso 1 1 calc R U . . .
H47B H 0.146494 -0.196806 0.053376 0.124 Uiso 1 1 calc R U . . .
H47C H 0.208391 -0.161975 0.065918 0.124 Uiso 1 1 calc R U . . .
C48 C 0.14356(19) -0.0341(3) -0.0096(2) 0.0672(13) Uani 1 1 d . . . . .
H48A H 0.176881 -0.045858 -0.025292 0.101 Uiso 1 1 calc R U . . .
H48B H 0.113823 -0.073376 -0.036805 0.101 Uiso 1 1 calc R U . . .
H48C H 0.133060 0.030801 -0.018088 0.101 Uiso 1 1 calc R U . . .
C49 C 0.22852(13) 0.32140(18) 0.26073(16) 0.0270(7) Uani 1 1 d . . . . .
C50 C 0.19232(14) 0.36573(19) 0.29479(18) 0.0336(8) Uani 1 1 d . . . . .
C51 C 0.21286(16) 0.4362(2) 0.34358(19) 0.0439(9) Uani 1 1 d . . . . .
H51A H 0.189126 0.465923 0.367525 0.053 Uiso 1 1 calc R U . . .
C52 C 0.26634(17) 0.4632(2) 0.3576(2) 0.0511(10) Uani 1 1 d . . . . .
H52A H 0.279720 0.509974 0.392082 0.061 Uiso 1 1 calc R U . . .
C53 C 0.30085(15) 0.4230(2) 0.3221(2) 0.0464(9) Uani 1 1 d . . . . .
H53A H 0.337647 0.444008 0.331110 0.056 Uiso 1 1 calc R U . . .
C54 C 0.28300(14) 0.3519(2) 0.27284(18) 0.0355(8) Uani 1 1 d . . . . .
C55 C 0.13220(14) 0.3406(2) 0.28090(19) 0.0401(9) Uani 1 1 d . . . . .
H55A H 0.125511 0.285180 0.249037 0.048 Uiso 1 1 calc R U . . .
C56 C 0.11508(16) 0.3163(2) 0.3492(2) 0.0527(10) Uani 1 1 d . . . . .
H56A H 0.075977 0.300804 0.336729 0.079 Uiso 1 1 calc R U . . .
H56B H 0.136490 0.263418 0.372641 0.079 Uiso 1 1 calc R U . . .
H56C H 0.121798 0.369230 0.381842 0.079 Uiso 1 1 calc R U . . .
C57 C 0.09592(16) 0.4191(3) 0.2410(2) 0.0610(12) Uani 1 1 d . . . . .
H57A H 0.057242 0.401857 0.232414 0.092 Uiso 1 1 calc R U . . .
H57B H 0.102922 0.475306 0.270097 0.092 Uiso 1 1 calc R U . . .
H57C H 0.104478 0.430242 0.194983 0.092 Uiso 1 1 calc R U . . .
C58 C 0.32094(14) 0.3135(2) 0.2303(2) 0.0462(9) Uani 1 1 d . . . . .
H58A H 0.316610 0.245361 0.223411 0.055 Uiso 1 1 calc R U . C 1
C59 C 0.3818(4) 0.3411(7) 0.2642(6) 0.075(2) Uiso 0.5 1 d . . P D 1
H59A H 0.394257 0.313920 0.312091 0.112 Uiso 0.5 1 calc R U P D 1
H59B H 0.404661 0.318461 0.233832 0.112 Uiso 0.5 1 calc R U P D 1
H59C H 0.384649 0.408394 0.267829 0.112 Uiso 0.5 1 calc R U P D 1
C59A C 0.3804(4) 0.2987(7) 0.2765(6) 0.075(2) Uiso 0.5 1 d . . P D 2
H59D H 0.379631 0.265667 0.320490 0.112 Uiso 0.5 1 calc R U P D 2
H59E H 0.400836 0.262427 0.249258 0.112 Uiso 0.5 1 calc R U P D 2
H59F H 0.398236 0.358586 0.288833 0.112 Uiso 0.5 1 calc R U P D 2
C60 C 0.31385(19) 0.3633(3) 0.1603(2) 0.0727(14) Uani 1 1 d . . . . .
H60A H 0.338790 0.337080 0.134143 0.109 Uiso 1 1 calc R U . . .
H60B H 0.275914 0.356568 0.131466 0.109 Uiso 1 1 calc R U . . .
H60C H 0.322222 0.428829 0.169487 0.109 Uiso 1 1 calc R U . . .
C61 C 0.31136(18) -0.0508(2) 0.0867(2) 0.0600(12) Uani 1 1 d . . . . .
H61A H 0.328869 -0.040611 0.047590 0.090 Uiso 1 1 calc R U . . .
H61B H 0.333651 -0.093451 0.121728 0.090 Uiso 1 1 calc R U . . .
H61C H 0.274770 -0.077074 0.067328 0.090 Uiso 1 1 calc R U . . .
C62 C 0.37554(14) 0.1082(2) 0.1676(2) 0.0584(12) Uani 1 1 d . . . . .
H62A H 0.392855 0.117986 0.128189 0.088 Uiso 1 1 calc R U . . .
H62B H 0.373199 0.167102 0.191478 0.088 Uiso 1 1 calc R U . . .
H62C H 0.397520 0.064728 0.202126 0.088 Uiso 1 1 calc R U . . .
C63 C 0.26303(16) 0.1403(2) 0.06421(19) 0.0489(10) Uani 1 1 d . . . . .
H63A H 0.280604 0.150088 0.025107 0.073 Uiso 1 1 calc R U . . .
H63B H 0.226526 0.113650 0.044912 0.073 Uiso 1 1 calc R U . . .
H63C H 0.259599 0.199445 0.087214 0.073 Uiso 1 1 calc R U . . .
C64 C 0.25187(16) -0.0401(2) 0.45548(18) 0.0501(10) Uani 1 1 d . . . . .
H64A H 0.240690 -0.033252 0.500180 0.075 Uiso 1 1 calc R U . . .
H64B H 0.240178 -0.100555 0.434335 0.075 Uiso 1 1 calc R U . . .
H64C H 0.291854 -0.035121 0.465633 0.075 Uiso 1 1 calc R U . . .
C65 C 0.24116(15) 0.1656(2) 0.4329(2) 0.0496(10) Uani 1 1 d . . . . .
H65A H 0.229810 0.171359 0.477580 0.074 Uiso 1 1 calc R U . . .
H65B H 0.281140 0.170982 0.443332 0.074 Uiso 1 1 calc R U . . .
H65C H 0.224028 0.214640 0.399718 0.074 Uiso 1 1 calc R U . . .
C66 C 0.14345(14) 0.0441(3) 0.3680(2) 0.0541(10) Uani 1 1 d . . . . .
H66A H 0.130641 0.050492 0.411509 0.081 Uiso 1 1 calc R U . . .
H66B H 0.127717 0.093457 0.334253 0.081 Uiso 1 1 calc R U . . .
H66C H 0.131888 -0.015789 0.345690 0.081 Uiso 1 1 calc R U . . .
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'
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'
O O 0.0106 0.0060 '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'
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
O1 Fe1 N2 124.26(9) . . ?
O1 Fe1 N1 133.33(9) . . ?
N2 Fe1 N1 83.97(10) . . ?
O1 Fe1 O2 84.68(8) . . ?
N2 Fe1 O2 118.96(9) . . ?
N1 Fe1 O2 115.51(8) . . ?
O1 Fe1 Fe2 43.74(5) . . ?
N2 Fe1 Fe2 140.05(7) . . ?
N1 Fe1 Fe2 133.86(7) . . ?
O2 Fe1 Fe2 41.44(5) . . ?
Si1 O1 Fe1 133.17(11) . . ?
Si1 O1 Fe2 132.83(11) . . ?
Fe1 O1 Fe2 93.74(8) . . ?
O1 Si1 C63 109.63(13) . . ?
O1 Si1 C61 109.72(14) . . ?
C63 Si1 C61 108.87(18) . . ?
O1 Si1 C62 109.79(15) . . ?
C63 Si1 C62 110.55(17) . . ?
C61 Si1 C62 108.25(18) . . ?
C1 N1 C7 116.0(2) . . ?
C1 N1 Fe1 108.27(18) . . ?
C7 N1 Fe1 135.7(2) . . ?
N1 C1 C2 125.2(3) . . ?
N1 C1 C6 116.8(2) . . ?
C2 C1 C6 117.9(3) . . ?
O2 Fe2 N4 128.13(9) . . ?
O2 Fe2 N3 126.66(9) . . ?
N4 Fe2 N3 85.59(10) . . ?
O2 Fe2 O1 85.51(8) . . ?
N4 Fe2 O1 118.75(8) . . ?
N3 Fe2 O1 115.74(9) . . ?
O2 Fe2 Fe1 43.49(5) . . ?
N4 Fe2 Fe1 143.44(7) . . ?
N3 Fe2 Fe1 129.43(7) . . ?
O1 Fe2 Fe1 42.52(5) . . ?
Si2 O2 Fe2 129.24(11) . . ?
Si2 O2 Fe1 135.65(11) . . ?
Fe2 O2 Fe1 95.08(8) . . ?
O2 Si2 C65 110.34(14) . . ?
O2 Si2 C66 106.93(14) . . ?
C65 Si2 C66 109.39(16) . . ?
O2 Si2 C64 109.68(13) . . ?
C65 Si2 C64 108.89(17) . . ?
C66 Si2 C64 111.61(18) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C6 N2 C19 118.4(2) . . ?
C6 N2 Fe1 109.65(19) . . ?
C19 N2 Fe1 131.70(19) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C31 N3 C37 116.9(2) . . ?
C31 N3 Fe2 106.80(18) . . ?
C37 N3 Fe2 136.14(18) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C36 N4 C49 118.0(2) . . ?
C36 N4 Fe2 107.35(18) . . ?
C49 N4 Fe2 134.2(2) . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
N2 C6 C5 125.6(3) . . ?
N2 C6 C1 115.7(3) . . ?
C5 C6 C1 118.7(3) . . ?
C8 C7 C12 120.2(3) . . ?
C8 C7 N1 121.3(3) . . ?
C12 C7 N1 118.5(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C13 118.3(3) . . ?
C7 C8 C13 122.9(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C7 118.4(3) . . ?
C11 C12 C16 119.0(3) . . ?
C7 C12 C16 122.6(3) . . ?
C15 C13 C8 110.6(3) . . ?
C15 C13 C14 110.3(3) . . ?
C8 C13 C14 111.9(3) . . ?
C15 C13 H13A 108.0 . . ?
C8 C13 H13A 108.0 . . ?
C14 C13 H13A 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 112.6(3) . . ?
C12 C16 C18 111.3(3) . . ?
C17 C16 C18 109.2(3) . . ?
C12 C16 H16A 107.9 . . ?
C17 C16 H16A 107.9 . . ?
C18 C16 H16A 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.6(3) . . ?
C24 C19 N2 119.3(3) . . ?
C20 C19 N2 120.1(3) . . ?
C21 C20 C19 118.1(3) . . ?
C21 C20 C25 119.7(3) . . ?
C19 C20 C25 122.0(3) . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C23 C24 C19 118.8(3) . . ?
C23 C24 C28 118.1(3) . . ?
C19 C24 C28 123.0(3) . . ?
C26 C25 C20 112.8(4) . . ?
C26 C25 C27 118.9(5) . . ?
C20 C25 C27 109.6(3) . . ?
C20 C25 C26A 117.8(4) . . ?
C27 C25 C26A 94.7(4) . . ?
C26 C25 H25A 104.7 . . ?
C20 C25 H25A 104.7 . . ?
C27 C25 H25A 104.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C24 110.7(3) . . ?
C30 C28 C29 109.9(3) . . ?
C24 C28 C29 112.6(3) . . ?
C30 C28 H28A 107.8 . . ?
C24 C28 H28A 107.8 . . ?
C29 C28 H28A 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N3 125.0(3) . . ?
C32 C31 C36 119.3(3) . . ?
N3 C31 C36 115.7(3) . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 C36 121.1(3) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
N4 C36 C35 125.0(3) . . ?
N4 C36 C31 117.0(2) . . ?
C35 C36 C31 118.1(3) . . ?
C38 C37 C42 120.1(3) . . ?
C38 C37 N3 119.3(3) . . ?
C42 C37 N3 120.6(3) . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 C43 118.1(3) . . ?
C37 C38 C43 123.1(3) . . ?
C40 C39 C38 121.1(3) . . ?
C40 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C40 C41 C42 121.6(3) . . ?
C40 C41 H41A 119.2 . . ?
C42 C41 H41A 119.2 . . ?
C41 C42 C37 118.5(3) . . ?
C41 C42 C46 118.8(3) . . ?
C37 C42 C46 122.7(3) . . ?
C38 C43 C45 111.1(3) . . ?
C38 C43 C44 113.1(3) . . ?
C45 C43 C44 108.7(3) . . ?
C38 C43 H43A 107.9 . . ?
C45 C43 H43A 107.9 . . ?
C44 C43 H43A 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 C42 111.5(3) . . ?
C48 C46 C47 108.2(3) . . ?
C42 C46 C47 112.4(3) . . ?
C48 C46 H46A 108.2 . . ?
C42 C46 H46A 108.2 . . ?
C47 C46 H46A 108.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 120.2(3) . . ?
C54 C49 N4 121.5(3) . . ?
C50 C49 N4 118.3(3) . . ?
C51 C50 C49 118.4(3) . . ?
C51 C50 C55 118.4(3) . . ?
C49 C50 C55 123.2(3) . . ?
C52 C51 C50 121.3(3) . . ?
C52 C51 H51A 119.3 . . ?
C50 C51 H51A 119.3 . . ?
C51 C52 C53 120.3(3) . . ?
C51 C52 H52A 119.9 . . ?
C53 C52 H52A 119.9 . . ?
C52 C53 C54 121.3(3) . . ?
C52 C53 H53A 119.3 . . ?
C54 C53 H53A 119.3 . . ?
C53 C54 C49 118.4(3) . . ?
C53 C54 C58 120.1(3) . . ?
C49 C54 C58 121.4(3) . . ?
C50 C55 C56 113.3(3) . . ?
C50 C55 C57 110.5(3) . . ?
C56 C55 C57 109.7(3) . . ?
C50 C55 H55A 107.7 . . ?
C56 C55 H55A 107.7 . . ?
C57 C55 H55A 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C54 111.4(3) . . ?
C60 C58 C59A 117.1(5) . . ?
C54 C58 C59A 113.1(5) . . ?
C60 C58 C59 97.4(4) . . ?
C54 C58 C59 111.7(5) . . ?
C60 C58 H58A 111.9 . . ?
C54 C58 H58A 111.9 . . ?
C59 C58 H58A 111.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C59A H59D 109.5 . . ?
C58 C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
C58 C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si1 C61 H61A 109.5 . . ?
Si1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si1 C62 H62A 109.5 . . ?
Si1 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si1 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si1 C63 H63A 109.5 . . ?
Si1 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si1 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si2 C64 H64A 109.5 . . ?
Si2 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si2 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si2 C65 H65A 109.5 . . ?
Si2 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si2 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si2 C66 H66A 109.5 . . ?
Si2 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si2 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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 O1 1.9808(19) . ?
Fe1 N2 1.982(3) . ?
Fe1 N1 1.992(2) . ?
Fe1 O2 2.0205(18) . ?
Fe1 Fe2 2.9245(6) . ?
O1 Si1 1.651(2) . ?
O1 Fe2 2.0263(18) . ?
Si1 C63 1.853(3) . ?
Si1 C61 1.854(3) . ?
Si1 C62 1.864(4) . ?
N1 C1 1.368(4) . ?
N1 C7 1.438(4) . ?
C1 C2 1.413(4) . ?
C1 C6 1.448(4) . ?
Fe2 O2 1.9431(19) . ?
Fe2 N4 1.957(2) . ?
Fe2 N3 1.961(2) . ?
O2 Si2 1.661(2) . ?
Si2 C65 1.853(3) . ?
Si2 C66 1.858(4) . ?
Si2 C64 1.859(3) . ?
C2 C3 1.362(4) . ?
C2 H2A 0.9500 . ?
N2 C6 1.364(3) . ?
N2 C19 1.438(4) . ?
C3 C4 1.403(4) . ?
C3 H3A 0.9500 . ?
N3 C31 1.393(3) . ?
N3 C37 1.440(4) . ?
C4 C5 1.368(4) . ?
C4 H4A 0.9500 . ?
N4 C36 1.375(4) . ?
N4 C49 1.437(4) . ?
C5 C6 1.400(4) . ?
C5 H5A 0.9500 . ?
C7 C8 1.405(4) . ?
C7 C12 1.413(4) . ?
C8 C9 1.392(4) . ?
C8 C13 1.526(4) . ?
C9 C10 1.376(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11A 0.9500 . ?
C12 C16 1.515(4) . ?
C13 C15 1.524(4) . ?
C13 C14 1.527(5) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.534(4) . ?
C16 C18 1.535(5) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.400(4) . ?
C19 C20 1.405(4) . ?
C20 C21 1.390(4) . ?
C20 C25 1.521(5) . ?
C21 C22 1.369(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.390(4) . ?
C23 H23A 0.9500 . ?
C24 C28 1.530(5) . ?
C25 C26 1.519(9) . ?
C25 C27 1.535(5) . ?
C25 C26A 1.591(9) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.521(5) . ?
C28 C29 1.530(5) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.390(4) . ?
C31 C36 1.434(4) . ?
C32 C33 1.383(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.398(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.410(4) . ?
C35 H35A 0.9500 . ?
C37 C38 1.407(4) . ?
C37 C42 1.407(4) . ?
C38 C39 1.397(4) . ?
C38 C43 1.526(4) . ?
C39 C40 1.370(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.372(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.392(4) . ?
C41 H41A 0.9500 . ?
C42 C46 1.510(4) . ?
C43 C45 1.527(5) . ?
C43 C44 1.528(5) . ?
C43 H43A 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.505(5) . ?
C46 C47 1.536(5) . ?
C46 H46A 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.406(4) . ?
C49 C50 1.412(4) . ?
C50 C51 1.396(4) . ?
C50 C55 1.516(4) . ?
C51 C52 1.364(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.370(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.396(5) . ?
C53 H53A 0.9500 . ?
C54 C58 1.520(4) . ?
C55 C56 1.531(4) . ?
C55 C57 1.538(5) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.503(5) . ?
C58 C59A 1.549(10) . ?
C58 C59 1.558(10) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 Si1 C63 173.43(17) . . . . ?
Fe2 O1 Si1 C63 -14.2(2) . . . . ?
Fe1 O1 Si1 C61 53.9(2) . . . . ?
Fe2 O1 Si1 C61 -133.7(2) . . . . ?
Fe1 O1 Si1 C62 -64.9(2) . . . . ?
Fe2 O1 Si1 C62 107.48(18) . . . . ?
C7 N1 C1 C2 -16.4(4) . . . . ?
Fe1 N1 C1 C2 164.5(2) . . . . ?
C7 N1 C1 C6 160.9(2) . . . . ?
Fe1 N1 C1 C6 -18.2(3) . . . . ?
Fe2 O2 Si2 C65 -64.3(2) . . . . ?
Fe1 O2 Si2 C65 112.63(19) . . . . ?
Fe2 O2 Si2 C66 54.53(19) . . . . ?
Fe1 O2 Si2 C66 -128.49(19) . . . . ?
Fe2 O2 Si2 C64 175.70(16) . . . . ?
Fe1 O2 Si2 C64 -7.3(2) . . . . ?
N1 C1 C2 C3 177.0(3) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C19 N2 C6 C5 17.9(4) . . . . ?
Fe1 N2 C6 C5 -166.6(2) . . . . ?
C19 N2 C6 C1 -160.7(3) . . . . ?
Fe1 N2 C6 C1 14.8(3) . . . . ?
C4 C5 C6 N2 179.7(3) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
N1 C1 C6 N2 2.6(4) . . . . ?
C2 C1 C6 N2 -180.0(2) . . . . ?
N1 C1 C6 C5 -176.2(3) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C1 N1 C7 C8 97.7(3) . . . . ?
Fe1 N1 C7 C8 -83.5(3) . . . . ?
C1 N1 C7 C12 -80.2(3) . . . . ?
Fe1 N1 C7 C12 98.6(3) . . . . ?
C12 C7 C8 C9 1.5(4) . . . . ?
N1 C7 C8 C9 -176.3(3) . . . . ?
C12 C7 C8 C13 179.8(3) . . . . ?
N1 C7 C8 C13 2.0(4) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C13 C8 C9 C10 -179.2(3) . . . . ?
C8 C9 C10 C11 -0.7(5) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C10 C11 C12 C7 -0.7(5) . . . . ?
C10 C11 C12 C16 179.7(3) . . . . ?
C8 C7 C12 C11 -0.8(4) . . . . ?
N1 C7 C12 C11 177.1(3) . . . . ?
C8 C7 C12 C16 178.8(3) . . . . ?
N1 C7 C12 C16 -3.3(4) . . . . ?
C9 C8 C13 C15 73.4(4) . . . . ?
C7 C8 C13 C15 -104.9(3) . . . . ?
C9 C8 C13 C14 -50.0(4) . . . . ?
C7 C8 C13 C14 131.7(3) . . . . ?
C11 C12 C16 C17 41.5(4) . . . . ?
C7 C12 C16 C17 -138.1(3) . . . . ?
C11 C12 C16 C18 -81.5(4) . . . . ?
C7 C12 C16 C18 98.9(3) . . . . ?
C6 N2 C19 C24 73.4(4) . . . . ?
Fe1 N2 C19 C24 -100.8(3) . . . . ?
C6 N2 C19 C20 -109.4(3) . . . . ?
Fe1 N2 C19 C20 76.3(4) . . . . ?
C24 C19 C20 C21 3.2(5) . . . . ?
N2 C19 C20 C21 -173.9(3) . . . . ?
C24 C19 C20 C25 -172.4(3) . . . . ?
N2 C19 C20 C25 10.5(5) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C25 C20 C21 C22 174.9(3) . . . . ?
C20 C21 C22 C23 -1.7(6) . . . . ?
C21 C22 C23 C24 1.8(6) . . . . ?
C22 C23 C24 C19 0.5(5) . . . . ?
C22 C23 C24 C28 -178.1(3) . . . . ?
C20 C19 C24 C23 -3.1(5) . . . . ?
N2 C19 C24 C23 174.1(3) . . . . ?
C20 C19 C24 C28 175.5(3) . . . . ?
N2 C19 C24 C28 -7.4(5) . . . . ?
C21 C20 C25 C26 39.0(6) . . . . ?
C19 C20 C25 C26 -145.5(5) . . . . ?
C21 C20 C25 C27 -96.0(4) . . . . ?
C19 C20 C25 C27 79.5(4) . . . . ?
C21 C20 C25 C26A 10.6(6) . . . . ?
C19 C20 C25 C26A -173.9(5) . . . . ?
C23 C24 C28 C30 67.7(4) . . . . ?
C19 C24 C28 C30 -110.9(4) . . . . ?
C23 C24 C28 C29 -55.8(4) . . . . ?
C19 C24 C28 C29 125.6(3) . . . . ?
C37 N3 C31 C32 -15.7(4) . . . . ?
Fe2 N3 C31 C32 159.9(2) . . . . ?
C37 N3 C31 C36 163.3(2) . . . . ?
Fe2 N3 C31 C36 -21.0(3) . . . . ?
N3 C31 C32 C33 177.1(3) . . . . ?
C36 C31 C32 C33 -1.9(4) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
C33 C34 C35 C36 0.5(5) . . . . ?
C49 N4 C36 C35 22.2(4) . . . . ?
Fe2 N4 C36 C35 -163.9(2) . . . . ?
C49 N4 C36 C31 -156.8(2) . . . . ?
Fe2 N4 C36 C31 17.1(3) . . . . ?
C34 C35 C36 N4 178.9(3) . . . . ?
C34 C35 C36 C31 -2.1(4) . . . . ?
C32 C31 C36 N4 -178.1(2) . . . . ?
N3 C31 C36 N4 2.8(3) . . . . ?
C32 C31 C36 C35 2.8(4) . . . . ?
N3 C31 C36 C35 -176.3(2) . . . . ?
C31 N3 C37 C38 -80.0(3) . . . . ?
Fe2 N3 C37 C38 106.0(3) . . . . ?
C31 N3 C37 C42 99.2(3) . . . . ?
Fe2 N3 C37 C42 -74.8(4) . . . . ?
C42 C37 C38 C39 0.6(5) . . . . ?
N3 C37 C38 C39 179.8(3) . . . . ?
C42 C37 C38 C43 -178.5(3) . . . . ?
N3 C37 C38 C43 0.6(5) . . . . ?
C37 C38 C39 C40 -0.5(5) . . . . ?
C43 C38 C39 C40 178.7(3) . . . . ?
C38 C39 C40 C41 -0.4(6) . . . . ?
C39 C40 C41 C42 1.1(6) . . . . ?
C40 C41 C42 C37 -1.0(5) . . . . ?
C40 C41 C42 C46 -179.5(3) . . . . ?
C38 C37 C42 C41 0.1(5) . . . . ?
N3 C37 C42 C41 -179.0(3) . . . . ?
C38 C37 C42 C46 178.6(3) . . . . ?
N3 C37 C42 C46 -0.6(4) . . . . ?
C39 C38 C43 C45 -81.3(4) . . . . ?
C37 C38 C43 C45 97.9(4) . . . . ?
C39 C38 C43 C44 41.3(5) . . . . ?
C37 C38 C43 C44 -139.5(3) . . . . ?
C41 C42 C46 C48 73.2(4) . . . . ?
C37 C42 C46 C48 -105.2(4) . . . . ?
C41 C42 C46 C47 -48.4(4) . . . . ?
C37 C42 C46 C47 133.2(4) . . . . ?
C36 N4 C49 C54 -109.2(3) . . . . ?
Fe2 N4 C49 C54 78.9(3) . . . . ?
C36 N4 C49 C50 72.0(3) . . . . ?
Fe2 N4 C49 C50 -99.9(3) . . . . ?
C54 C49 C50 C51 -3.8(4) . . . . ?
N4 C49 C50 C51 175.0(3) . . . . ?
C54 C49 C50 C55 176.1(3) . . . . ?
N4 C49 C50 C55 -5.0(4) . . . . ?
C49 C50 C51 C52 1.1(5) . . . . ?
C55 C50 C51 C52 -178.9(3) . . . . ?
C50 C51 C52 C53 1.9(6) . . . . ?
C51 C52 C53 C54 -2.2(6) . . . . ?
C52 C53 C54 C49 -0.5(5) . . . . ?
C52 C53 C54 C58 175.6(3) . . . . ?
C50 C49 C54 C53 3.6(5) . . . . ?
N4 C49 C54 C53 -175.2(3) . . . . ?
C50 C49 C54 C58 -172.5(3) . . . . ?
N4 C49 C54 C58 8.7(5) . . . . ?
C51 C50 C55 C56 -55.1(4) . . . . ?
C49 C50 C55 C56 125.0(3) . . . . ?
C51 C50 C55 C57 68.5(4) . . . . ?
C49 C50 C55 C57 -111.4(3) . . . . ?
C53 C54 C58 C60 -91.2(4) . . . . ?
C49 C54 C58 C60 84.8(4) . . . . ?
C53 C54 C58 C59A 43.3(6) . . . . ?
C49 C54 C58 C59A -140.7(5) . . . . ?
C53 C54 C58 C59 16.6(6) . . . . ?
C49 C54 C58 C59 -167.5(5) . . . . ?
